[med-svn] [solvate] 09/13: New upstream version 1.0
Andreas Tille
tille at debian.org
Thu Dec 28 16:44:29 UTC 2017
This is an automated email from the git hooks/post-receive script.
tille pushed a commit to branch master
in repository solvate.
commit 7b06cd3d665e0cd680532311c71fbaa260326c64
Author: Andreas Tille <tille at debian.org>
Date: Thu Dec 28 17:41:19 2017 +0100
New upstream version 1.0
---
Makefile.dec | 3 +
Makefile.hp | 3 +
Makefile.sgi | 3 +
bpti.pdb | 577 +
bpti.psf | 1524 +++
debian/README.Debian | 6 -
debian/README.source | 17 -
debian/changelog | 16 -
debian/compat | 1 -
debian/control | 23 -
debian/copyright | 68 -
debian/manpages | 1 -
debian/rules | 83 -
debian/solvate-doc.dirs | 1 -
debian/solvate-doc.doc-base | 9 -
debian/solvate-doc.docs | 5 -
debian/solvate-doc.install | 2 -
debian/solvate.1 | 82 -
debian/solvate.dirs | 1 -
debian/source/format | 1 -
debian/watch | 2 -
docu.ps | 29930 ++++++++++++++++++++++++++++++++++++++++++
docu_html/docu.html | 48 +
docu_html/f_l.gif | Bin 0 -> 23512 bytes
docu_html/f_s.gif | Bin 0 -> 9179 bytes
docu_html/img1.gif | Bin 0 -> 185 bytes
docu_html/img10.gif | Bin 0 -> 200 bytes
docu_html/img11.gif | Bin 0 -> 84 bytes
docu_html/img12.gif | Bin 0 -> 231 bytes
docu_html/img13.gif | Bin 0 -> 94 bytes
docu_html/img14.gif | Bin 0 -> 160 bytes
docu_html/img15.gif | Bin 0 -> 77 bytes
docu_html/img16.gif | Bin 0 -> 56 bytes
docu_html/img17.gif | Bin 0 -> 74 bytes
docu_html/img18.gif | Bin 0 -> 77 bytes
docu_html/img19.gif | Bin 0 -> 89 bytes
docu_html/img2.gif | Bin 0 -> 303 bytes
docu_html/img20.gif | Bin 0 -> 946 bytes
docu_html/img21.gif | Bin 0 -> 84 bytes
docu_html/img22.gif | Bin 0 -> 79 bytes
docu_html/img23.gif | Bin 0 -> 89 bytes
docu_html/img24.gif | Bin 0 -> 91 bytes
docu_html/img25.gif | Bin 0 -> 215 bytes
docu_html/img26.gif | Bin 0 -> 231 bytes
docu_html/img27.gif | Bin 0 -> 84 bytes
docu_html/img28.gif | Bin 0 -> 128 bytes
docu_html/img29.gif | Bin 0 -> 84 bytes
docu_html/img3.gif | Bin 0 -> 68 bytes
docu_html/img30.gif | Bin 0 -> 79 bytes
docu_html/img31.gif | Bin 0 -> 114 bytes
docu_html/img32.gif | Bin 0 -> 189 bytes
docu_html/img33.gif | Bin 0 -> 73 bytes
docu_html/img34.gif | Bin 0 -> 268 bytes
docu_html/img35.gif | Bin 0 -> 78 bytes
docu_html/img36.gif | Bin 0 -> 141 bytes
docu_html/img37.gif | Bin 0 -> 105 bytes
docu_html/img38.gif | Bin 0 -> 73 bytes
docu_html/img39.gif | Bin 0 -> 73 bytes
docu_html/img4.gif | Bin 0 -> 64 bytes
docu_html/img40.gif | Bin 0 -> 73 bytes
docu_html/img41.gif | Bin 0 -> 73 bytes
docu_html/img42.gif | Bin 0 -> 73 bytes
docu_html/img43.gif | Bin 0 -> 98 bytes
docu_html/img44.gif | Bin 0 -> 110 bytes
docu_html/img45.gif | Bin 0 -> 55 bytes
docu_html/img46.gif | Bin 0 -> 345 bytes
docu_html/img47.gif | Bin 0 -> 81 bytes
docu_html/img48.gif | Bin 0 -> 87 bytes
docu_html/img49.gif | Bin 0 -> 127 bytes
docu_html/img5.gif | Bin 0 -> 56 bytes
docu_html/img50.gif | Bin 0 -> 91 bytes
docu_html/img51.gif | Bin 0 -> 115 bytes
docu_html/img52.gif | Bin 0 -> 792 bytes
docu_html/img53.gif | Bin 0 -> 140 bytes
docu_html/img54.gif | Bin 0 -> 133 bytes
docu_html/img55.gif | Bin 0 -> 127 bytes
docu_html/img56.gif | Bin 0 -> 88 bytes
docu_html/img57.gif | Bin 0 -> 179 bytes
docu_html/img58.gif | Bin 0 -> 156 bytes
docu_html/img59.gif | Bin 0 -> 128 bytes
docu_html/img6.gif | Bin 0 -> 94 bytes
docu_html/img60.gif | Bin 0 -> 80 bytes
docu_html/img61.gif | Bin 0 -> 80 bytes
docu_html/img62.gif | Bin 0 -> 80 bytes
docu_html/img63.gif | Bin 0 -> 173 bytes
docu_html/img64.gif | Bin 0 -> 189 bytes
docu_html/img65.gif | Bin 0 -> 80 bytes
docu_html/img66.gif | Bin 0 -> 80 bytes
docu_html/img67.gif | Bin 0 -> 699 bytes
docu_html/img68.gif | Bin 0 -> 55 bytes
docu_html/img69.gif | Bin 0 -> 204 bytes
docu_html/img7.gif | Bin 0 -> 78 bytes
docu_html/img70.gif | Bin 0 -> 256 bytes
docu_html/img71.gif | Bin 0 -> 452 bytes
docu_html/img72.gif | Bin 0 -> 80 bytes
docu_html/img73.gif | Bin 0 -> 1408 bytes
docu_html/img74.gif | Bin 0 -> 71 bytes
docu_html/img75.gif | Bin 0 -> 194 bytes
docu_html/img76.gif | Bin 0 -> 606 bytes
docu_html/img8.gif | Bin 0 -> 133 bytes
docu_html/img9.gif | Bin 0 -> 791 bytes
docu_html/node1.html | 45 +
docu_html/node2.html | 101 +
docu_html/node3.html | 103 +
docu_html/node4.html | 363 +
docu_html/node5.html | 158 +
docu_html/node6.html | 74 +
docu_html/node7.html | 84 +
docu_html/node8.html | 77 +
docu_html/solvate.gif | Bin 0 -> 1322 bytes
docu_html/t0_l.gif | Bin 0 -> 36659 bytes
docu_html/t0_s.gif | Bin 0 -> 4672 bytes
docu_html/t0_ss.gif | Bin 0 -> 1358 bytes
docu_html/t1_l.gif | Bin 0 -> 77422 bytes
docu_html/t1_s.gif | Bin 0 -> 7274 bytes
docu_html/t2_l.gif | Bin 0 -> 43424 bytes
docu_html/t2_s.gif | Bin 0 -> 5853 bytes
docu_html/t3_l.gif | Bin 0 -> 71529 bytes
docu_html/t3_s.gif | Bin 0 -> 7342 bytes
docu_html/t4_l.gif | Bin 0 -> 48998 bytes
docu_html/t4_s.gif | Bin 0 -> 4699 bytes
docu_html/t5_l.gif | Bin 0 -> 48829 bytes
docu_html/t5_s.gif | Bin 0 -> 5392 bytes
docu_html/t6_l.gif | Bin 0 -> 87434 bytes
docu_html/t6_s.gif | Bin 0 -> 9746 bytes
docu_html/t7_l.gif | Bin 0 -> 113194 bytes
docu_html/t7_s.gif | Bin 0 -> 11374 bytes
docu_html/t8_l.gif | Bin 0 -> 79697 bytes
docu_html/t8_s.gif | Bin 0 -> 11362 bytes
docu_html/t8_ss.gif | Bin 0 -> 1805 bytes
docu_html/t9_l.gif | Bin 0 -> 76936 bytes
docu_html/t9_s.gif | Bin 0 -> 10426 bytes
docu_html/ta_l.gif | Bin 0 -> 64111 bytes
docu_html/ta_s.gif | Bin 0 -> 4717 bytes
globh.pdb | 3406 +++++
globh.psf | 7551 +++++++++++
solvate.c | 4461 +++++++
137 files changed, 48511 insertions(+), 318 deletions(-)
diff --git a/Makefile.dec b/Makefile.dec
new file mode 100644
index 0000000..6b188b2
--- /dev/null
+++ b/Makefile.dec
@@ -0,0 +1,3 @@
+solvate:
+ cc -O2 -o solvate solvate.c -lm
+
diff --git a/Makefile.hp b/Makefile.hp
new file mode 100644
index 0000000..cb83c4f
--- /dev/null
+++ b/Makefile.hp
@@ -0,0 +1,3 @@
+solvate:
+ cc -O -Aa -o solvate solvate.c -lm
+
diff --git a/Makefile.sgi b/Makefile.sgi
new file mode 100644
index 0000000..6b188b2
--- /dev/null
+++ b/Makefile.sgi
@@ -0,0 +1,3 @@
+solvate:
+ cc -O2 -o solvate solvate.c -lm
+
diff --git a/bpti.pdb b/bpti.pdb
new file mode 100644
index 0000000..60b3b6f
--- /dev/null
+++ b/bpti.pdb
@@ -0,0 +1,577 @@
+REMARK FILENAME="pti.pdb"
+REMARK BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA W/O WATERS
+REMARK HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS)
+REMARK RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED
+REMARK BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA: WATERS
+REMARK HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS)
+REMARK RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED
+REMARK DATE:24-Apr-89 02:35:12 created by user: heller
+ATOM 1 HT1 ARG 1 27.077 26.629 -3.076 1.00 0.00 MAIN
+ATOM 2 HT2 ARG 1 27.163 28.116 -2.262 1.00 0.00 MAIN
+ATOM 3 N ARG 1 26.522 27.417 -2.687 1.00 0.57 MAIN
+ATOM 4 HT3 ARG 1 25.975 27.866 -3.449 1.00 0.00 MAIN
+ATOM 5 CA ARG 1 25.603 26.909 -1.661 1.00 0.52 MAIN
+ATOM 6 CB ARG 1 24.610 25.885 -2.248 1.00 0.58 MAIN
+ATOM 7 CG ARG 1 25.171 24.458 -2.379 1.00 0.56 MAIN
+ATOM 8 CD ARG 1 24.124 23.541 -2.979 1.00 0.57 MAIN
+ATOM 9 NE ARG 1 23.644 24.058 -4.269 1.00 0.57 MAIN
+ATOM 10 HE ARG 1 22.809 24.569 -4.284 1.00 0.00 MAIN
+ATOM 11 CZ ARG 1 24.299 23.863 -5.432 1.00 0.56 MAIN
+ATOM 12 NH1 ARG 1 25.434 23.152 -5.473 1.00 0.63 MAIN
+ATOM 13 HH11 ARG 1 25.807 22.758 -4.633 1.00 0.00 MAIN
+ATOM 14 HH12 ARG 1 25.908 23.016 -6.342 1.00 0.00 MAIN
+ATOM 15 NH2 ARG 1 23.797 24.379 -6.539 1.00 0.62 MAIN
+ATOM 16 HH21 ARG 1 22.947 24.904 -6.505 1.00 0.00 MAIN
+ATOM 17 HH22 ARG 1 24.268 24.245 -7.411 1.00 0.00 MAIN
+ATOM 18 C ARG 1 26.256 26.217 -0.466 1.00 0.45 MAIN
+ATOM 19 O ARG 1 27.268 25.519 -0.612 1.00 0.49 MAIN
+ATOM 20 N PRO 2 25.669 26.420 0.698 1.00 0.53 MAIN
+ATOM 21 CD PRO 2 24.639 27.414 0.964 1.00 0.69 MAIN
+ATOM 22 CA PRO 2 26.191 25.807 1.926 1.00 0.60 MAIN
+ATOM 23 CB PRO 2 25.364 26.408 3.014 1.00 0.85 MAIN
+ATOM 24 CG PRO 2 24.531 27.554 2.480 1.00 0.87 MAIN
+ATOM 25 C PRO 2 26.248 24.283 1.838 1.00 0.55 MAIN
+ATOM 26 O PRO 2 25.462 23.661 1.112 1.00 0.59 MAIN
+ATOM 27 N ASP 3 27.177 23.707 2.577 1.00 0.59 MAIN
+ATOM 28 H ASP 3 27.794 24.263 3.097 1.00 0.00 MAIN
+ATOM 29 CA ASP 3 27.299 22.245 2.632 1.00 0.57 MAIN
+ATOM 30 CB ASP 3 28.503 21.852 3.505 1.00 0.62 MAIN
+ATOM 31 CG ASP 3 29.779 21.829 2.716 1.00 0.76 MAIN
+ATOM 32 OD1 ASP 3 29.879 22.171 1.551 1.00 0.93 MAIN
+ATOM 33 OD2 ASP 3 30.759 21.495 3.319 1.00 0.94 MAIN
+ATOM 34 C ASP 3 26.084 21.485 3.155 1.00 0.62 MAIN
+ATOM 35 O ASP 3 25.834 20.338 2.764 1.00 0.73 MAIN
+ATOM 36 N PHE 4 25.348 22.133 4.032 1.00 0.66 MAIN
+ATOM 37 H PHE 4 25.578 23.056 4.267 1.00 0.00 MAIN
+ATOM 38 CA PHE 4 24.187 21.495 4.664 1.00 0.77 MAIN
+ATOM 39 CB PHE 4 23.774 22.291 5.885 1.00 0.90 MAIN
+ATOM 40 CG PHE 4 23.261 23.671 5.594 1.00 0.79 MAIN
+ATOM 41 CD1 PHE 4 22.050 23.813 5.002 1.00 1.06 MAIN
+ATOM 42 CD2 PHE 4 23.943 24.792 5.980 1.00 0.88 MAIN
+ATOM 43 CE1 PHE 4 21.500 25.095 4.714 1.00 1.12 MAIN
+ATOM 44 CE2 PHE 4 23.360 26.080 5.725 1.00 1.05 MAIN
+ATOM 45 CZ PHE 4 22.186 26.205 5.078 1.00 1.03 MAIN
+ATOM 46 C PHE 4 23.006 21.365 3.706 1.00 0.80 MAIN
+ATOM 47 O PHE 4 22.030 20.661 3.995 1.00 1.02 MAIN
+ATOM 48 N CYS 5 23.111 22.047 2.589 1.00 0.71 MAIN
+ATOM 49 H CYS 5 23.825 22.710 2.493 1.00 0.00 MAIN
+ATOM 50 CA CYS 5 22.174 21.827 1.482 1.00 0.74 MAIN
+ATOM 51 CB CYS 5 22.342 22.861 0.400 1.00 0.78 MAIN
+ATOM 52 SG CYS 5 22.120 24.593 0.905 1.00 0.59 MAIN
+ATOM 53 C CYS 5 22.204 20.461 0.802 1.00 0.72 MAIN
+ATOM 54 O CYS 5 21.259 20.083 0.099 1.00 0.77 MAIN
+ATOM 55 N LEU 6 23.289 19.742 1.021 1.00 0.72 MAIN
+ATOM 56 H LEU 6 24.023 20.123 1.547 1.00 0.00 MAIN
+ATOM 57 CA LEU 6 23.415 18.381 0.487 1.00 0.69 MAIN
+ATOM 58 CB LEU 6 24.880 18.078 0.129 1.00 0.56 MAIN
+ATOM 59 CG LEU 6 25.591 19.031 -0.805 1.00 0.65 MAIN
+ATOM 60 CD1 LEU 6 26.954 18.478 -1.142 1.00 1.29 MAIN
+ATOM 61 CD2 LEU 6 24.793 19.235 -2.068 1.00 1.00 MAIN
+ATOM 62 C LEU 6 22.960 17.225 1.364 1.00 0.73 MAIN
+ATOM 63 O LEU 6 22.954 16.068 0.927 1.00 0.93 MAIN
+ATOM 64 N GLU 7 22.589 17.547 2.588 1.00 0.59 MAIN
+ATOM 65 H GLU 7 22.683 18.473 2.894 1.00 0.00 MAIN
+ATOM 66 CA GLU 7 22.038 16.540 3.494 1.00 0.54 MAIN
+ATOM 67 CB GLU 7 22.027 17.033 4.968 1.00 0.53 MAIN
+ATOM 68 CG GLU 7 22.181 18.541 5.189 1.00 0.48 MAIN
+ATOM 69 CD GLU 7 22.100 19.004 6.691 1.00 0.39 MAIN
+ATOM 70 OE1 GLU 7 22.986 18.795 7.460 1.00 0.53 MAIN
+ATOM 71 OE2 GLU 7 21.024 19.575 6.856 1.00 0.43 MAIN
+ATOM 72 C GLU 7 20.604 16.176 3.124 1.00 0.53 MAIN
+ATOM 73 O GLU 7 19.842 17.021 2.640 1.00 0.67 MAIN
+ATOM 74 N PRO 8 20.257 14.928 3.353 1.00 0.55 MAIN
+ATOM 75 CD PRO 8 21.074 13.874 3.931 1.00 0.70 MAIN
+ATOM 76 CA PRO 8 18.881 14.471 3.132 1.00 0.53 MAIN
+ATOM 77 CB PRO 8 18.967 12.980 3.220 1.00 0.65 MAIN
+ATOM 78 CG PRO 8 20.145 12.676 4.116 1.00 0.79 MAIN
+ATOM 79 C PRO 8 17.942 15.132 4.134 1.00 0.47 MAIN
+ATOM 80 O PRO 8 18.372 15.574 5.206 1.00 0.51 MAIN
+ATOM 81 N PRO 9 16.675 15.190 3.775 1.00 0.48 MAIN
+ATOM 82 CD PRO 9 16.106 14.705 2.533 1.00 0.59 MAIN
+ATOM 83 CA PRO 9 15.664 15.773 4.663 1.00 0.50 MAIN
+ATOM 84 CB PRO 9 14.409 15.759 3.850 1.00 0.60 MAIN
+ATOM 85 CG PRO 9 14.598 14.742 2.750 1.00 0.66 MAIN
+ATOM 86 C PRO 9 15.564 14.922 5.928 1.00 0.52 MAIN
+ATOM 87 O PRO 9 15.715 13.695 5.878 1.00 0.72 MAIN
+ATOM 88 N TYR 10 15.310 15.584 7.041 1.00 0.45 MAIN
+ATOM 89 H TYR 10 15.091 16.538 6.995 1.00 0.00 MAIN
+ATOM 90 CA TYR 10 15.350 14.914 8.347 1.00 0.46 MAIN
+ATOM 91 CB TYR 10 16.540 15.455 9.153 1.00 0.57 MAIN
+ATOM 92 CG TYR 10 16.642 14.841 10.555 1.00 0.62 MAIN
+ATOM 93 CD1 TYR 10 17.162 13.539 10.669 1.00 0.97 MAIN
+ATOM 94 CE1 TYR 10 17.254 12.941 11.994 1.00 1.19 MAIN
+ATOM 95 CD2 TYR 10 16.172 15.496 11.661 1.00 0.67 MAIN
+ATOM 96 CE2 TYR 10 16.255 14.919 12.963 1.00 0.83 MAIN
+ATOM 97 CZ TYR 10 16.773 13.621 13.057 1.00 1.04 MAIN
+ATOM 98 OH TYR 10 16.836 13.046 14.308 1.00 1.34 MAIN
+ATOM 99 HH TYR 10 16.494 13.662 14.960 1.00 0.00 MAIN
+ATOM 100 C TYR 10 13.997 15.192 8.998 1.00 0.43 MAIN
+ATOM 101 O TYR 10 13.731 16.307 9.455 1.00 0.52 MAIN
+ATOM 102 N THR 11 13.161 14.171 9.029 1.00 0.46 MAIN
+ATOM 103 H THR 11 13.445 13.305 8.670 1.00 0.00 MAIN
+ATOM 104 CA THR 11 11.815 14.313 9.595 1.00 0.46 MAIN
+ATOM 105 CB THR 11 11.011 13.063 9.189 1.00 0.55 MAIN
+ATOM 106 OG1 THR 11 10.669 13.300 7.829 1.00 0.69 MAIN
+ATOM 107 HG1 THR 11 10.022 14.007 7.779 1.00 0.00 MAIN
+ATOM 108 CG2 THR 11 9.776 12.881 10.017 1.00 0.64 MAIN
+ATOM 109 C THR 11 11.885 14.485 11.111 1.00 0.44 MAIN
+ATOM 110 O THR 11 11.156 15.300 11.689 1.00 0.53 MAIN
+ATOM 111 N GLY 12 12.760 13.716 11.732 1.00 0.48 MAIN
+ATOM 112 H GLY 12 13.233 13.020 11.229 1.00 0.00 MAIN
+ATOM 113 CA GLY 12 13.036 13.885 13.164 1.00 0.52 MAIN
+ATOM 114 C GLY 12 12.118 12.919 13.909 1.00 0.53 MAIN
+ATOM 115 O GLY 12 11.315 12.207 13.293 1.00 0.63 MAIN
+ATOM 116 N PRO 13 12.250 12.909 15.223 1.00 0.57 MAIN
+ATOM 117 CD PRO 13 13.354 13.511 15.951 1.00 0.69 MAIN
+ATOM 118 CA PRO 13 11.486 11.965 16.047 1.00 0.63 MAIN
+ATOM 119 CB PRO 13 12.339 11.788 17.270 1.00 0.77 MAIN
+ATOM 120 CG PRO 13 13.056 13.115 17.392 1.00 0.82 MAIN
+ATOM 121 C PRO 13 10.072 12.284 16.522 1.00 0.58 MAIN
+ATOM 122 O PRO 13 9.406 11.435 17.116 1.00 0.67 MAIN
+ATOM 123 N CYS 14 9.652 13.504 16.257 1.00 0.57 MAIN
+ATOM 124 H CYS 14 10.254 14.138 15.814 1.00 0.00 MAIN
+ATOM 125 CA CYS 14 8.293 13.925 16.619 1.00 0.54 MAIN
+ATOM 126 CB CYS 14 8.378 15.387 16.974 1.00 0.56 MAIN
+ATOM 127 SG CYS 14 9.258 15.785 18.514 1.00 0.64 MAIN
+ATOM 128 C CYS 14 7.304 13.626 15.499 1.00 0.54 MAIN
+ATOM 129 O CYS 14 7.703 13.358 14.358 1.00 0.57 MAIN
+ATOM 130 N LYS 15 6.029 13.675 15.837 1.00 0.57 MAIN
+ATOM 131 H LYS 15 5.775 14.036 16.712 1.00 0.00 MAIN
+ATOM 132 CA LYS 15 4.986 13.196 14.922 1.00 0.61 MAIN
+ATOM 133 CB LYS 15 4.307 11.941 15.457 1.00 0.79 MAIN
+ATOM 134 CG LYS 15 4.595 10.682 14.664 1.00 0.93 MAIN
+ATOM 135 CD LYS 15 5.802 9.943 15.233 1.00 0.91 MAIN
+ATOM 136 CE LYS 15 5.597 8.438 15.204 1.00 1.04 MAIN
+ATOM 137 NZ LYS 15 5.206 7.986 13.851 1.00 0.85 MAIN
+ATOM 138 HZ1 LYS 15 5.954 8.235 13.172 1.00 0.00 MAIN
+ATOM 139 HZ2 LYS 15 4.318 8.449 13.574 1.00 0.00 MAIN
+ATOM 140 HZ3 LYS 15 5.072 6.954 13.856 1.00 0.00 MAIN
+ATOM 141 C LYS 15 3.880 14.213 14.646 1.00 0.61 MAIN
+ATOM 142 O LYS 15 2.719 13.844 14.427 1.00 0.82 MAIN
+ATOM 143 N ALA 16 4.255 15.479 14.662 1.00 0.57 MAIN
+ATOM 144 H ALA 16 5.106 15.725 15.081 1.00 0.00 MAIN
+ATOM 145 CA ALA 16 3.416 16.522 14.063 1.00 0.61 MAIN
+ATOM 146 CB ALA 16 3.911 17.905 14.508 1.00 0.71 MAIN
+ATOM 147 C ALA 16 3.568 16.484 12.544 1.00 0.58 MAIN
+ATOM 148 O ALA 16 4.334 15.679 12.003 1.00 0.70 MAIN
+ATOM 149 N ARG 17 2.836 17.358 11.879 1.00 0.59 MAIN
+ATOM 150 H ARG 17 2.351 18.054 12.369 1.00 0.00 MAIN
+ATOM 151 CA ARG 17 2.737 17.303 10.415 1.00 0.60 MAIN
+ATOM 152 CB ARG 17 1.377 16.734 9.962 1.00 0.76 MAIN
+ATOM 153 CG ARG 17 1.107 15.293 10.419 1.00 0.90 MAIN
+ATOM 154 CD ARG 17 -0.374 14.988 10.325 1.00 1.05 MAIN
+ATOM 155 NE ARG 17 -0.834 14.244 11.505 1.00 0.97 MAIN
+ATOM 156 HE ARG 17 -0.500 13.333 11.641 1.00 0.00 MAIN
+ATOM 157 CZ ARG 17 -1.694 14.755 12.411 1.00 0.94 MAIN
+ATOM 158 NH1 ARG 17 -1.999 16.055 12.410 1.00 1.09 MAIN
+ATOM 159 HH11 ARG 17 -1.588 16.665 11.732 1.00 0.00 MAIN
+ATOM 160 HH12 ARG 17 -2.638 16.419 13.088 1.00 0.00 MAIN
+ATOM 161 NH2 ARG 17 -2.239 13.944 13.297 1.00 1.33 MAIN
+ATOM 162 HH21 ARG 17 -2.013 12.970 13.289 1.00 0.00 MAIN
+ATOM 163 HH22 ARG 17 -2.879 14.304 13.976 1.00 0.00 MAIN
+ATOM 164 C ARG 17 2.915 18.697 9.837 1.00 0.59 MAIN
+ATOM 165 O ARG 17 1.936 19.422 9.620 1.00 0.80 MAIN
+ATOM 166 N ILE 18 4.161 19.059 9.595 1.00 0.51 MAIN
+ATOM 167 H ILE 18 4.861 18.374 9.546 1.00 0.00 MAIN
+ATOM 168 CA ILE 18 4.517 20.471 9.400 1.00 0.51 MAIN
+ATOM 169 CB ILE 18 5.450 20.989 10.521 1.00 0.59 MAIN
+ATOM 170 CG2 ILE 18 5.877 22.348 9.969 1.00 0.77 MAIN
+ATOM 171 CG1 ILE 18 4.768 20.998 11.913 1.00 0.66 MAIN
+ATOM 172 CD ILE 18 5.619 21.663 13.016 1.00 0.81 MAIN
+ATOM 173 C ILE 18 5.202 20.362 8.040 1.00 0.49 MAIN
+ATOM 174 O ILE 18 6.225 19.680 7.898 1.00 0.66 MAIN
+ATOM 175 N ILE 19 4.629 21.035 7.060 1.00 0.44 MAIN
+ATOM 176 H ILE 19 3.859 21.608 7.254 1.00 0.00 MAIN
+ATOM 177 CA ILE 19 5.128 20.938 5.683 1.00 0.42 MAIN
+ATOM 178 CB ILE 19 4.031 21.289 4.647 1.00 0.56 MAIN
+ATOM 179 CG2 ILE 19 4.794 21.166 3.328 1.00 0.88 MAIN
+ATOM 180 CG1 ILE 19 2.764 20.405 4.790 1.00 0.72 MAIN
+ATOM 181 CD ILE 19 3.054 18.888 4.730 1.00 1.04 MAIN
+ATOM 182 C ILE 19 6.289 21.921 5.541 1.00 0.37 MAIN
+ATOM 183 O ILE 19 6.114 23.135 5.697 1.00 0.50 MAIN
+ATOM 184 N ARG 20 7.457 21.382 5.249 1.00 0.38 MAIN
+ATOM 185 H ARG 20 7.533 20.409 5.168 1.00 0.00 MAIN
+ATOM 186 CA ARG 20 8.647 22.219 5.042 1.00 0.39 MAIN
+ATOM 187 CB ARG 20 9.694 21.997 6.151 1.00 0.49 MAIN
+ATOM 188 CG ARG 20 9.227 22.410 7.555 1.00 0.70 MAIN
+ATOM 189 CD ARG 20 9.270 23.917 7.692 1.00 0.53 MAIN
+ATOM 190 NE ARG 20 8.765 24.341 9.004 1.00 0.57 MAIN
+ATOM 191 HE ARG 20 7.811 24.547 9.092 1.00 0.00 MAIN
+ATOM 192 CZ ARG 20 9.551 24.460 10.093 1.00 0.45 MAIN
+ATOM 193 NH1 ARG 20 10.843 24.136 10.044 1.00 0.81 MAIN
+ATOM 194 HH11 ARG 20 11.241 23.799 9.191 1.00 0.00 MAIN
+ATOM 195 HH12 ARG 20 11.413 24.230 10.860 1.00 0.00 MAIN
+ATOM 196 NH2 ARG 20 9.019 24.910 11.212 1.00 0.99 MAIN
+ATOM 197 HH21 ARG 20 8.050 25.156 11.243 1.00 0.00 MAIN
+ATOM 198 HH22 ARG 20 9.585 25.006 12.031 1.00 0.00 MAIN
+ATOM 199 C ARG 20 9.289 21.910 3.693 1.00 0.41 MAIN
+ATOM 200 O ARG 20 8.891 20.960 3.009 1.00 0.44 MAIN
+ATOM 201 N TYR 21 10.266 22.714 3.334 1.00 0.48 MAIN
+ATOM 202 H TYR 21 10.484 23.488 3.894 1.00 0.00 MAIN
+ATOM 203 CA TYR 21 11.032 22.472 2.112 1.00 0.45 MAIN
+ATOM 204 CB TYR 21 11.031 23.748 1.257 1.00 0.49 MAIN
+ATOM 205 CG TYR 21 9.679 24.030 0.603 1.00 0.46 MAIN
+ATOM 206 CD1 TYR 21 8.657 24.561 1.410 1.00 0.49 MAIN
+ATOM 207 CE1 TYR 21 7.359 24.823 0.803 1.00 0.62 MAIN
+ATOM 208 CD2 TYR 21 9.430 23.704 -0.703 1.00 0.56 MAIN
+ATOM 209 CE2 TYR 21 8.162 23.955 -1.306 1.00 0.61 MAIN
+ATOM 210 CZ TYR 21 7.155 24.482 -0.487 1.00 0.64 MAIN
+ATOM 211 OH TYR 21 5.920 24.707 -1.055 1.00 0.90 MAIN
+ATOM 212 HH TYR 21 5.324 25.066 -0.394 1.00 0.00 MAIN
+ATOM 213 C TYR 21 12.460 22.032 2.431 1.00 0.43 MAIN
+ATOM 214 O TYR 21 13.053 22.477 3.413 1.00 0.47 MAIN
+ATOM 215 N PHE 22 12.989 21.165 1.590 1.00 0.44 MAIN
+ATOM 216 H PHE 22 12.422 20.745 0.910 1.00 0.00 MAIN
+ATOM 217 CA PHE 22 14.414 20.820 1.655 1.00 0.42 MAIN
+ATOM 218 CB PHE 22 14.566 19.408 2.193 1.00 0.49 MAIN
+ATOM 219 CG PHE 22 14.247 18.321 1.212 1.00 0.52 MAIN
+ATOM 220 CD1 PHE 22 15.259 17.702 0.568 1.00 0.65 MAIN
+ATOM 221 CD2 PHE 22 12.964 17.890 1.008 1.00 0.59 MAIN
+ATOM 222 CE1 PHE 22 15.024 16.651 -0.363 1.00 0.76 MAIN
+ATOM 223 CE2 PHE 22 12.740 16.800 0.100 1.00 0.74 MAIN
+ATOM 224 CZ PHE 22 13.754 16.234 -0.580 1.00 0.79 MAIN
+ATOM 225 C PHE 22 14.952 20.981 0.235 1.00 0.41 MAIN
+ATOM 226 O PHE 22 14.214 20.815 -0.743 1.00 0.46 MAIN
+ATOM 227 N TYR 23 16.226 21.301 0.143 1.00 0.46 MAIN
+ATOM 228 H TYR 23 16.709 21.595 0.944 1.00 0.00 MAIN
+ATOM 229 CA TYR 23 16.937 21.226 -1.139 1.00 0.52 MAIN
+ATOM 230 CB TYR 23 18.169 22.142 -1.088 1.00 0.63 MAIN
+ATOM 231 CG TYR 23 18.858 22.294 -2.450 1.00 0.57 MAIN
+ATOM 232 CD1 TYR 23 20.097 21.654 -2.636 1.00 0.57 MAIN
+ATOM 233 CE1 TYR 23 20.767 21.800 -3.920 1.00 0.74 MAIN
+ATOM 234 CD2 TYR 23 18.335 23.086 -3.435 1.00 0.76 MAIN
+ATOM 235 CE2 TYR 23 18.984 23.238 -4.696 1.00 0.89 MAIN
+ATOM 236 CZ TYR 23 20.220 22.597 -4.861 1.00 0.88 MAIN
+ATOM 237 OH TYR 23 20.865 22.757 -6.068 1.00 1.16 MAIN
+ATOM 238 HH TYR 23 20.274 23.180 -6.695 1.00 0.00 MAIN
+ATOM 239 C TYR 23 17.386 19.827 -1.553 1.00 0.59 MAIN
+ATOM 240 O TYR 23 18.017 19.107 -0.769 1.00 0.97 MAIN
+ATOM 241 N ASN 24 17.055 19.463 -2.776 1.00 0.54 MAIN
+ATOM 242 H ASN 24 16.630 20.112 -3.375 1.00 0.00 MAIN
+ATOM 243 CA ASN 24 17.312 18.100 -3.254 1.00 0.54 MAIN
+ATOM 244 CB ASN 24 16.017 17.505 -3.842 1.00 0.62 MAIN
+ATOM 245 CG ASN 24 16.277 16.174 -4.492 1.00 0.64 MAIN
+ATOM 246 OD1 ASN 24 17.381 15.716 -4.718 1.00 0.77 MAIN
+ATOM 247 ND2 ASN 24 15.152 15.422 -4.779 1.00 1.00 MAIN
+ATOM 248 HD21 ASN 24 14.262 15.768 -4.558 1.00 0.00 MAIN
+ATOM 249 HD22 ASN 24 15.286 14.550 -5.202 1.00 0.00 MAIN
+ATOM 250 C ASN 24 18.429 18.379 -4.258 1.00 0.58 MAIN
+ATOM 251 O ASN 24 18.178 18.871 -5.364 1.00 0.71 MAIN
+ATOM 252 N ALA 25 19.647 18.061 -3.858 1.00 0.52 MAIN
+ATOM 253 H ALA 25 19.768 17.607 -2.998 1.00 0.00 MAIN
+ATOM 254 CA ALA 25 20.822 18.376 -4.680 1.00 0.60 MAIN
+ATOM 255 CB ALA 25 22.054 17.954 -3.868 1.00 0.73 MAIN
+ATOM 256 C ALA 25 20.927 17.661 -6.022 1.00 0.67 MAIN
+ATOM 257 O ALA 25 21.520 18.171 -6.975 1.00 0.89 MAIN
+ATOM 258 N LYS 26 20.350 16.476 -6.076 1.00 0.64 MAIN
+ATOM 259 H LYS 26 20.015 16.065 -5.252 1.00 0.00 MAIN
+ATOM 260 CA LYS 26 20.202 15.766 -7.350 1.00 0.69 MAIN
+ATOM 261 CB LYS 26 19.691 14.345 -7.141 1.00 0.79 MAIN
+ATOM 262 CG LYS 26 20.774 13.313 -6.910 1.00 1.14 MAIN
+ATOM 263 CD LYS 26 20.724 12.224 -7.976 1.00 1.03 MAIN
+ATOM 264 CE LYS 26 21.848 12.380 -8.984 1.00 1.09 MAIN
+ATOM 265 NZ LYS 26 21.800 11.303 -9.997 1.00 1.07 MAIN
+ATOM 266 HZ1 LYS 26 20.891 11.340 -10.500 1.00 0.00 MAIN
+ATOM 267 HZ2 LYS 26 21.898 10.380 -9.526 1.00 0.00 MAIN
+ATOM 268 HZ3 LYS 26 22.578 11.430 -10.675 1.00 0.00 MAIN
+ATOM 269 C LYS 26 19.255 16.411 -8.357 1.00 0.69 MAIN
+ATOM 270 O LYS 26 19.476 16.338 -9.572 1.00 1.02 MAIN
+ATOM 271 N ALA 27 18.214 17.033 -7.839 1.00 0.64 MAIN
+ATOM 272 H ALA 27 18.124 17.093 -6.865 1.00 0.00 MAIN
+ATOM 273 CA ALA 27 17.188 17.636 -8.698 1.00 0.62 MAIN
+ATOM 274 CB ALA 27 15.848 17.581 -7.951 1.00 0.71 MAIN
+ATOM 275 C ALA 27 17.449 19.103 -8.997 1.00 0.54 MAIN
+ATOM 276 O ALA 27 16.922 19.653 -9.971 1.00 0.72 MAIN
+ATOM 277 N GLY 28 18.257 19.722 -8.155 1.00 0.50 MAIN
+ATOM 278 H GLY 28 18.658 19.220 -7.415 1.00 0.00 MAIN
+ATOM 279 CA GLY 28 18.565 21.149 -8.309 1.00 0.48 MAIN
+ATOM 280 C GLY 28 17.558 22.169 -7.785 1.00 0.44 MAIN
+ATOM 281 O GLY 28 17.628 23.357 -8.119 1.00 0.56 MAIN
+ATOM 282 N LEU 29 16.635 21.691 -6.973 1.00 0.44 MAIN
+ATOM 283 H LEU 29 16.684 20.756 -6.684 1.00 0.00 MAIN
+ATOM 284 CA LEU 29 15.537 22.537 -6.497 1.00 0.44 MAIN
+ATOM 285 CB LEU 29 14.452 22.664 -7.583 1.00 0.60 MAIN
+ATOM 286 CG LEU 29 14.045 21.410 -8.327 1.00 1.18 MAIN
+ATOM 287 CD1 LEU 29 13.239 20.522 -7.410 1.00 1.95 MAIN
+ATOM 288 CD2 LEU 29 13.232 21.754 -9.549 1.00 1.74 MAIN
+ATOM 289 C LEU 29 14.929 21.952 -5.226 1.00 0.38 MAIN
+ATOM 290 O LEU 29 15.307 20.858 -4.790 1.00 0.43 MAIN
+ATOM 291 N CYS 30 13.999 22.688 -4.649 1.00 0.38 MAIN
+ATOM 292 H CYS 30 13.657 23.482 -5.111 1.00 0.00 MAIN
+ATOM 293 CA CYS 30 13.467 22.338 -3.327 1.00 0.40 MAIN
+ATOM 294 CB CYS 30 13.391 23.615 -2.534 1.00 0.59 MAIN
+ATOM 295 SG CYS 30 14.974 24.436 -2.184 1.00 1.19 MAIN
+ATOM 296 C CYS 30 12.143 21.591 -3.462 1.00 0.37 MAIN
+ATOM 297 O CYS 30 11.353 21.863 -4.373 1.00 0.56 MAIN
+ATOM 298 N GLN 31 11.921 20.660 -2.555 1.00 0.37 MAIN
+ATOM 299 H GLN 31 12.569 20.527 -1.832 1.00 0.00 MAIN
+ATOM 300 CA GLN 31 10.720 19.819 -2.612 1.00 0.36 MAIN
+ATOM 301 CB GLN 31 11.117 18.457 -3.108 1.00 0.50 MAIN
+ATOM 302 CG GLN 31 11.564 18.456 -4.502 1.00 0.68 MAIN
+ATOM 303 CD GLN 31 12.025 17.101 -5.035 1.00 1.04 MAIN
+ATOM 304 OE1 GLN 31 12.567 16.286 -4.215 1.00 1.31 MAIN
+ATOM 305 NE2 GLN 31 11.792 16.819 -6.247 1.00 2.01 MAIN
+ATOM 306 HE21 GLN 31 11.326 17.464 -6.819 1.00 0.00 MAIN
+ATOM 307 HE22 GLN 31 12.093 15.947 -6.574 1.00 0.00 MAIN
+ATOM 308 C GLN 31 10.201 19.861 -1.177 1.00 0.35 MAIN
+ATOM 309 O GLN 31 10.942 20.191 -0.246 1.00 0.46 MAIN
+ATOM 310 N THR 32 8.943 19.527 -1.020 1.00 0.36 MAIN
+ATOM 311 H THR 32 8.384 19.370 -1.810 1.00 0.00 MAIN
+ATOM 312 CA THR 32 8.357 19.385 0.317 1.00 0.36 MAIN
+ATOM 313 CB THR 32 6.846 19.648 0.191 1.00 0.45 MAIN
+ATOM 314 OG1 THR 32 6.428 18.763 -0.840 1.00 0.52 MAIN
+ATOM 315 HG1 THR 32 6.617 17.858 -0.582 1.00 0.00 MAIN
+ATOM 316 CG2 THR 32 6.535 21.070 -0.181 1.00 0.61 MAIN
+ATOM 317 C THR 32 8.580 18.040 1.003 1.00 0.43 MAIN
+ATOM 318 O THR 32 8.704 17.013 0.339 1.00 0.64 MAIN
+ATOM 319 N PHE 33 8.628 18.075 2.321 1.00 0.45 MAIN
+ATOM 320 H PHE 33 8.665 18.941 2.779 1.00 0.00 MAIN
+ATOM 321 CA PHE 33 8.626 16.848 3.109 1.00 0.53 MAIN
+ATOM 322 CB PHE 33 10.048 16.414 3.370 1.00 0.68 MAIN
+ATOM 323 CG PHE 33 10.777 17.233 4.392 1.00 0.63 MAIN
+ATOM 324 CD1 PHE 33 11.148 16.655 5.558 1.00 0.68 MAIN
+ATOM 325 CD2 PHE 33 11.150 18.519 4.147 1.00 0.67 MAIN
+ATOM 326 CE1 PHE 33 11.856 17.374 6.562 1.00 0.76 MAIN
+ATOM 327 CE2 PHE 33 11.903 19.221 5.147 1.00 0.72 MAIN
+ATOM 328 CZ PHE 33 12.207 18.652 6.328 1.00 0.77 MAIN
+ATOM 329 C PHE 33 7.847 17.207 4.367 1.00 0.46 MAIN
+ATOM 330 O PHE 33 7.604 18.379 4.644 1.00 0.50 MAIN
+ATOM 331 N VAL 34 7.466 16.187 5.112 1.00 0.52 MAIN
+ATOM 332 H VAL 34 7.679 15.275 4.825 1.00 0.00 MAIN
+ATOM 333 CA VAL 34 6.727 16.396 6.362 1.00 0.51 MAIN
+ATOM 334 CB VAL 34 5.673 15.314 6.528 1.00 0.60 MAIN
+ATOM 335 CG1 VAL 34 4.952 15.306 7.895 1.00 0.70 MAIN
+ATOM 336 CG2 VAL 34 4.709 15.283 5.375 1.00 0.76 MAIN
+ATOM 337 C VAL 34 7.751 16.382 7.494 1.00 0.49 MAIN
+ATOM 338 O VAL 34 8.455 15.390 7.698 1.00 0.65 MAIN
+ATOM 339 N TYR 35 7.821 17.487 8.214 1.00 0.52 MAIN
+ATOM 340 H TYR 35 7.185 18.213 8.044 1.00 0.00 MAIN
+ATOM 341 CA TYR 35 8.834 17.646 9.264 1.00 0.49 MAIN
+ATOM 342 CB TYR 35 9.422 19.058 9.187 1.00 0.58 MAIN
+ATOM 343 CG TYR 35 10.124 19.482 10.478 1.00 0.56 MAIN
+ATOM 344 CD1 TYR 35 11.123 18.634 10.992 1.00 0.60 MAIN
+ATOM 345 CE1 TYR 35 11.796 19.023 12.223 1.00 0.65 MAIN
+ATOM 346 CD2 TYR 35 9.761 20.607 11.162 1.00 0.69 MAIN
+ATOM 347 CE2 TYR 35 10.405 20.996 12.370 1.00 0.75 MAIN
+ATOM 348 CZ TYR 35 11.394 20.138 12.868 1.00 0.69 MAIN
+ATOM 349 OH TYR 35 12.013 20.494 14.047 1.00 0.84 MAIN
+ATOM 350 HH TYR 35 12.767 19.920 14.199 1.00 0.00 MAIN
+ATOM 351 C TYR 35 7.978 17.328 10.487 1.00 0.47 MAIN
+ATOM 352 O TYR 35 6.858 17.832 10.623 1.00 0.69 MAIN
+ATOM 353 N GLY 36 8.516 16.495 11.358 1.00 0.44 MAIN
+ATOM 354 H GLY 36 9.396 16.105 11.172 1.00 0.00 MAIN
+ATOM 355 CA GLY 36 7.820 16.144 12.600 1.00 0.48 MAIN
+ATOM 356 C GLY 36 7.694 17.139 13.750 1.00 0.49 MAIN
+ATOM 357 O GLY 36 6.936 16.915 14.699 1.00 0.61 MAIN
+ATOM 358 N GLY 37 8.441 18.217 13.650 1.00 0.56 MAIN
+ATOM 359 H GLY 37 9.125 18.267 12.950 1.00 0.00 MAIN
+ATOM 360 CA GLY 37 8.265 19.348 14.571 1.00 0.64 MAIN
+ATOM 361 C GLY 37 9.329 19.496 15.656 1.00 0.62 MAIN
+ATOM 362 O GLY 37 9.266 20.413 16.478 1.00 0.82 MAIN
+ATOM 363 N CYS 38 10.282 18.592 15.640 1.00 0.57 MAIN
+ATOM 364 H CYS 38 10.225 17.842 15.011 1.00 0.00 MAIN
+ATOM 365 CA CYS 38 11.427 18.687 16.550 1.00 0.60 MAIN
+ATOM 366 CB CYS 38 11.149 18.049 17.886 1.00 0.66 MAIN
+ATOM 367 SG CYS 38 11.124 16.237 17.919 1.00 0.65 MAIN
+ATOM 368 C CYS 38 12.795 18.206 16.070 1.00 0.58 MAIN
+ATOM 369 O CYS 38 12.888 17.309 15.236 1.00 0.64 MAIN
+ATOM 370 N ARG 39 13.834 18.820 16.607 1.00 0.64 MAIN
+ATOM 371 H ARG 39 13.687 19.545 17.249 1.00 0.00 MAIN
+ATOM 372 CA ARG 39 15.205 18.433 16.257 1.00 0.66 MAIN
+ATOM 373 CB ARG 39 15.483 16.964 16.608 1.00 0.73 MAIN
+ATOM 374 CG ARG 39 14.996 16.543 18.001 1.00 1.08 MAIN
+ATOM 375 CD ARG 39 15.515 17.509 19.044 1.00 1.16 MAIN
+ATOM 376 NE ARG 39 15.093 17.106 20.390 1.00 1.54 MAIN
+ATOM 377 HE ARG 39 14.629 16.250 20.496 1.00 0.00 MAIN
+ATOM 378 CZ ARG 39 15.314 17.856 21.487 1.00 1.90 MAIN
+ATOM 379 NH1 ARG 39 15.911 19.041 21.393 1.00 2.61 MAIN
+ATOM 380 HH11 ARG 39 16.202 19.385 20.500 1.00 0.00 MAIN
+ATOM 381 HH12 ARG 39 16.069 19.588 22.215 1.00 0.00 MAIN
+ATOM 382 NH2 ARG 39 14.921 17.399 22.659 1.00 2.23 MAIN
+ATOM 383 HH21 ARG 39 14.468 16.510 22.722 1.00 0.00 MAIN
+ATOM 384 HH22 ARG 39 15.076 17.942 23.484 1.00 0.00 MAIN
+ATOM 385 C ARG 39 15.617 18.575 14.797 1.00 0.62 MAIN
+ATOM 386 O ARG 39 16.313 17.722 14.249 1.00 0.69 MAIN
+ATOM 387 N ALA 40 15.176 19.658 14.186 1.00 0.65 MAIN
+ATOM 388 H ALA 40 14.648 20.314 14.687 1.00 0.00 MAIN
+ATOM 389 CA ALA 40 15.463 19.895 12.766 1.00 0.65 MAIN
+ATOM 390 CB ALA 40 14.839 21.247 12.391 1.00 0.84 MAIN
+ATOM 391 C ALA 40 16.945 20.003 12.422 1.00 0.58 MAIN
+ATOM 392 O ALA 40 17.763 20.396 13.263 1.00 0.77 MAIN
+ATOM 393 N LYS 41 17.270 19.653 11.193 1.00 0.53 MAIN
+ATOM 394 H LYS 41 16.577 19.315 10.588 1.00 0.00 MAIN
+ATOM 395 CA LYS 41 18.656 19.762 10.716 1.00 0.45 MAIN
+ATOM 396 CB LYS 41 19.072 18.522 9.931 1.00 0.51 MAIN
+ATOM 397 CG LYS 41 19.645 17.409 10.776 1.00 0.62 MAIN
+ATOM 398 CD LYS 41 20.364 16.383 9.907 1.00 0.62 MAIN
+ATOM 399 CE LYS 41 20.833 15.196 10.724 1.00 0.66 MAIN
+ATOM 400 NZ LYS 41 21.506 14.201 9.864 1.00 0.65 MAIN
+ATOM 401 HZ1 LYS 41 22.330 14.639 9.405 1.00 0.00 MAIN
+ATOM 402 HZ2 LYS 41 20.842 13.866 9.136 1.00 0.00 MAIN
+ATOM 403 HZ3 LYS 41 21.819 13.396 10.444 1.00 0.00 MAIN
+ATOM 404 C LYS 41 18.426 21.038 9.908 1.00 0.47 MAIN
+ATOM 405 O LYS 41 17.308 21.571 9.870 1.00 0.73 MAIN
+ATOM 406 N ARG 42 19.484 21.510 9.274 1.00 0.39 MAIN
+ATOM 407 H ARG 42 20.306 20.977 9.247 1.00 0.00 MAIN
+ATOM 408 CA ARG 42 19.450 22.820 8.610 1.00 0.40 MAIN
+ATOM 409 CB ARG 42 20.853 23.446 8.520 1.00 0.51 MAIN
+ATOM 410 CG ARG 42 21.301 24.181 9.793 1.00 0.59 MAIN
+ATOM 411 CD ARG 42 22.409 25.158 9.462 1.00 0.57 MAIN
+ATOM 412 NE ARG 42 21.940 26.545 9.582 1.00 0.50 MAIN
+ATOM 413 HE ARG 42 21.007 26.702 9.835 1.00 0.00 MAIN
+ATOM 414 CZ ARG 42 22.733 27.613 9.360 1.00 0.48 MAIN
+ATOM 415 NH1 ARG 42 24.051 27.464 9.176 1.00 0.62 MAIN
+ATOM 416 HH11 ARG 42 24.459 26.551 9.202 1.00 0.00 MAIN
+ATOM 417 HH12 ARG 42 24.628 28.264 9.013 1.00 0.00 MAIN
+ATOM 418 NH2 ARG 42 22.186 28.813 9.319 1.00 0.62 MAIN
+ATOM 419 HH21 ARG 42 21.201 28.918 9.452 1.00 0.00 MAIN
+ATOM 420 HH22 ARG 42 22.757 29.618 9.156 1.00 0.00 MAIN
+ATOM 421 C ARG 42 18.916 22.934 7.184 1.00 0.39 MAIN
+ATOM 422 O ARG 42 18.539 24.023 6.731 1.00 0.52 MAIN
+ATOM 423 N ASN 43 18.894 21.809 6.496 1.00 0.42 MAIN
+ATOM 424 H ASN 43 19.376 21.026 6.835 1.00 0.00 MAIN
+ATOM 425 CA ASN 43 18.157 21.714 5.231 1.00 0.45 MAIN
+ATOM 426 CB ASN 43 18.671 20.508 4.416 1.00 0.54 MAIN
+ATOM 427 CG ASN 43 18.292 20.626 2.967 1.00 0.44 MAIN
+ATOM 428 OD1 ASN 43 17.769 21.604 2.465 1.00 0.51 MAIN
+ATOM 429 ND2 ASN 43 18.641 19.546 2.171 1.00 0.64 MAIN
+ATOM 430 HD21 ASN 43 19.102 18.776 2.565 1.00 0.00 MAIN
+ATOM 431 HD22 ASN 43 18.409 19.590 1.221 1.00 0.00 MAIN
+ATOM 432 C ASN 43 16.650 21.578 5.429 1.00 0.50 MAIN
+ATOM 433 O ASN 43 16.081 20.494 5.241 1.00 0.62 MAIN
+ATOM 434 N ASN 44 16.026 22.678 5.808 1.00 0.52 MAIN
+ATOM 435 H ASN 44 16.484 23.541 5.735 1.00 0.00 MAIN
+ATOM 436 CA ASN 44 14.661 22.627 6.335 1.00 0.53 MAIN
+ATOM 437 CB ASN 44 14.666 21.998 7.745 1.00 0.60 MAIN
+ATOM 438 CG ASN 44 13.293 22.022 8.361 1.00 0.65 MAIN
+ATOM 439 OD1 ASN 44 12.439 22.861 8.130 1.00 0.73 MAIN
+ATOM 440 ND2 ASN 44 12.995 20.955 9.197 1.00 1.35 MAIN
+ATOM 441 HD21 ASN 44 13.661 20.252 9.351 1.00 0.00 MAIN
+ATOM 442 HD22 ASN 44 12.109 20.940 9.613 1.00 0.00 MAIN
+ATOM 443 C ASN 44 14.210 24.087 6.306 1.00 0.52 MAIN
+ATOM 444 O ASN 44 14.657 24.906 7.118 1.00 0.78 MAIN
+ATOM 445 N PHE 45 13.330 24.391 5.371 1.00 0.45 MAIN
+ATOM 446 H PHE 45 12.963 23.681 4.804 1.00 0.00 MAIN
+ATOM 447 CA PHE 45 12.892 25.779 5.166 1.00 0.43 MAIN
+ATOM 448 CB PHE 45 13.467 26.300 3.863 1.00 0.45 MAIN
+ATOM 449 CG PHE 45 14.961 26.214 3.754 1.00 0.44 MAIN
+ATOM 450 CD1 PHE 45 15.520 25.100 3.225 1.00 0.48 MAIN
+ATOM 451 CD2 PHE 45 15.771 27.260 4.101 1.00 0.52 MAIN
+ATOM 452 CE1 PHE 45 16.923 24.964 3.080 1.00 0.56 MAIN
+ATOM 453 CE2 PHE 45 17.181 27.130 3.909 1.00 0.56 MAIN
+ATOM 454 CZ PHE 45 17.726 25.992 3.439 1.00 0.57 MAIN
+ATOM 455 C PHE 45 11.370 25.903 5.151 1.00 0.42 MAIN
+ATOM 456 O PHE 45 10.656 24.924 4.894 1.00 0.55 MAIN
+ATOM 457 N LYS 46 10.895 27.104 5.428 1.00 0.50 MAIN
+ATOM 458 H LYS 46 11.517 27.847 5.573 1.00 0.00 MAIN
+ATOM 459 CA LYS 46 9.456 27.343 5.523 1.00 0.51 MAIN
+ATOM 460 CB LYS 46 9.138 28.469 6.497 1.00 0.61 MAIN
+ATOM 461 CG LYS 46 9.149 28.062 7.957 1.00 0.86 MAIN
+ATOM 462 CD LYS 46 9.308 29.278 8.860 1.00 0.81 MAIN
+ATOM 463 CE LYS 46 10.190 28.972 10.054 1.00 0.80 MAIN
+ATOM 464 NZ LYS 46 11.602 29.279 9.752 1.00 0.87 MAIN
+ATOM 465 HZ1 LYS 46 11.696 30.287 9.515 1.00 0.00 MAIN
+ATOM 466 HZ2 LYS 46 11.917 28.702 8.945 1.00 0.00 MAIN
+ATOM 467 HZ3 LYS 46 12.190 29.062 10.582 1.00 0.00 MAIN
+ATOM 468 C LYS 46 8.786 27.707 4.199 1.00 0.50 MAIN
+ATOM 469 O LYS 46 7.555 27.801 4.115 1.00 0.60 MAIN
+ATOM 470 N SER 47 9.605 27.907 3.188 1.00 0.49 MAIN
+ATOM 471 H SER 47 10.573 27.905 3.343 1.00 0.00 MAIN
+ATOM 472 CA SER 47 9.090 28.134 1.835 1.00 0.51 MAIN
+ATOM 473 CB SER 47 8.737 29.590 1.634 1.00 0.57 MAIN
+ATOM 474 OG SER 47 9.893 30.397 1.451 1.00 0.58 MAIN
+ATOM 475 HG SER 47 9.630 31.311 1.327 1.00 0.00 MAIN
+ATOM 476 C SER 47 10.123 27.712 0.799 1.00 0.49 MAIN
+ATOM 477 O SER 47 11.313 27.579 1.113 1.00 0.50 MAIN
+ATOM 478 N ALA 48 9.667 27.508 -0.419 1.00 0.57 MAIN
+ATOM 479 H ALA 48 8.709 27.615 -0.597 1.00 0.00 MAIN
+ATOM 480 CA ALA 48 10.559 27.125 -1.515 1.00 0.60 MAIN
+ATOM 481 CB ALA 48 9.753 26.882 -2.796 1.00 0.78 MAIN
+ATOM 482 C ALA 48 11.502 28.287 -1.823 1.00 0.52 MAIN
+ATOM 483 O ALA 48 12.664 28.079 -2.194 1.00 0.57 MAIN
+ATOM 484 N GLU 49 10.988 29.493 -1.667 1.00 0.50 MAIN
+ATOM 485 H GLU 49 10.083 29.588 -1.304 1.00 0.00 MAIN
+ATOM 486 CA GLU 49 11.752 30.695 -2.028 1.00 0.46 MAIN
+ATOM 487 CB GLU 49 10.870 31.974 -1.996 1.00 0.53 MAIN
+ATOM 488 CG GLU 49 9.864 32.143 -3.143 1.00 0.55 MAIN
+ATOM 489 CD GLU 49 8.471 31.444 -2.910 1.00 0.55 MAIN
+ATOM 490 OE1 GLU 49 7.558 31.595 -3.662 1.00 0.68 MAIN
+ATOM 491 OE2 GLU 49 8.549 30.772 -1.883 1.00 0.53 MAIN
+ATOM 492 C GLU 49 12.926 30.923 -1.077 1.00 0.39 MAIN
+ATOM 493 O GLU 49 14.032 31.273 -1.507 1.00 0.43 MAIN
+ATOM 494 N ASP 50 12.669 30.722 0.202 1.00 0.38 MAIN
+ATOM 495 H ASP 50 11.748 30.547 0.487 1.00 0.00 MAIN
+ATOM 496 CA ASP 50 13.742 30.758 1.204 1.00 0.35 MAIN
+ATOM 497 CB ASP 50 13.136 30.667 2.621 1.00 0.41 MAIN
+ATOM 498 CG ASP 50 12.987 32.030 3.232 1.00 0.43 MAIN
+ATOM 499 OD1 ASP 50 12.428 32.977 2.715 1.00 0.53 MAIN
+ATOM 500 OD2 ASP 50 13.413 32.138 4.348 1.00 0.55 MAIN
+ATOM 501 C ASP 50 14.751 29.628 1.003 1.00 0.34 MAIN
+ATOM 502 O ASP 50 15.963 29.829 1.139 1.00 0.41 MAIN
+ATOM 503 N CYS 51 14.235 28.457 0.684 1.00 0.35 MAIN
+ATOM 504 H CYS 51 13.262 28.350 0.655 1.00 0.00 MAIN
+ATOM 505 CA CYS 51 15.097 27.311 0.373 1.00 0.36 MAIN
+ATOM 506 CB CYS 51 14.213 26.095 0.229 1.00 0.49 MAIN
+ATOM 507 SG CYS 51 15.054 24.533 -0.172 1.00 0.98 MAIN
+ATOM 508 C CYS 51 16.041 27.537 -0.806 1.00 0.34 MAIN
+ATOM 509 O CYS 51 17.249 27.278 -0.710 1.00 0.39 MAIN
+ATOM 510 N MET 52 15.485 28.016 -1.901 1.00 0.38 MAIN
+ATOM 511 H MET 52 14.524 28.211 -1.906 1.00 0.00 MAIN
+ATOM 512 CA MET 52 16.277 28.263 -3.112 1.00 0.43 MAIN
+ATOM 513 CB MET 52 15.347 28.522 -4.321 1.00 0.62 MAIN
+ATOM 514 CG MET 52 14.632 27.254 -4.736 1.00 1.34 MAIN
+ATOM 515 SD MET 52 15.781 25.986 -5.256 1.00 2.12 MAIN
+ATOM 516 CE MET 52 16.297 26.691 -6.793 1.00 2.90 MAIN
+ATOM 517 C MET 52 17.227 29.453 -2.966 1.00 0.40 MAIN
+ATOM 518 O MET 52 18.317 29.471 -3.555 1.00 0.53 MAIN
+ATOM 519 N ARG 53 16.800 30.429 -2.186 1.00 0.38 MAIN
+ATOM 520 H ARG 53 15.902 30.380 -1.799 1.00 0.00 MAIN
+ATOM 521 CA ARG 53 17.655 31.591 -1.890 1.00 0.43 MAIN
+ATOM 522 CB ARG 53 16.905 32.637 -1.043 1.00 0.56 MAIN
+ATOM 523 CG ARG 53 17.749 33.860 -0.651 1.00 0.72 MAIN
+ATOM 524 CD ARG 53 16.848 35.044 -0.365 1.00 0.76 MAIN
+ATOM 525 NE ARG 53 15.610 34.617 0.293 1.00 0.75 MAIN
+ATOM 526 HE ARG 53 15.678 34.089 1.116 1.00 0.00 MAIN
+ATOM 527 CZ ARG 53 14.379 34.916 -0.179 1.00 0.66 MAIN
+ATOM 528 NH1 ARG 53 14.226 35.518 -1.366 1.00 0.70 MAIN
+ATOM 529 HH11 ARG 53 15.028 35.751 -1.916 1.00 0.00 MAIN
+ATOM 530 HH12 ARG 53 13.309 35.733 -1.703 1.00 0.00 MAIN
+ATOM 531 NH2 ARG 53 13.321 34.600 0.546 1.00 0.87 MAIN
+ATOM 532 HH21 ARG 53 13.437 34.147 1.430 1.00 0.00 MAIN
+ATOM 533 HH22 ARG 53 12.403 34.815 0.211 1.00 0.00 MAIN
+ATOM 534 C ARG 53 18.920 31.176 -1.135 1.00 0.51 MAIN
+ATOM 535 O ARG 53 20.020 31.671 -1.416 1.00 0.91 MAIN
+ATOM 536 N THR 54 18.744 30.277 -0.187 1.00 0.38 MAIN
+ATOM 537 H THR 54 17.837 29.980 0.036 1.00 0.00 MAIN
+ATOM 538 CA THR 54 19.891 29.715 0.542 1.00 0.45 MAIN
+ATOM 539 CB THR 54 19.345 29.102 1.848 1.00 0.49 MAIN
+ATOM 540 OG1 THR 54 18.743 30.203 2.521 1.00 0.55 MAIN
+ATOM 541 HG1 THR 54 17.822 30.273 2.261 1.00 0.00 MAIN
+ATOM 542 CG2 THR 54 20.429 28.493 2.696 1.00 0.66 MAIN
+ATOM 543 C THR 54 20.690 28.669 -0.238 1.00 0.47 MAIN
+ATOM 544 O THR 54 21.928 28.708 -0.273 1.00 0.55 MAIN
+ATOM 545 N CYS 55 19.971 27.749 -0.850 1.00 0.53 MAIN
+ATOM 546 H CYS 55 18.994 27.830 -0.867 1.00 0.00 MAIN
+ATOM 547 CA CYS 55 20.614 26.605 -1.508 1.00 0.53 MAIN
+ATOM 548 CB CYS 55 19.915 25.349 -1.035 1.00 0.61 MAIN
+ATOM 549 SG CYS 55 20.136 24.920 0.720 1.00 0.67 MAIN
+ATOM 550 C CYS 55 20.748 26.451 -3.024 1.00 0.60 MAIN
+ATOM 551 O CYS 55 21.370 25.498 -3.515 1.00 0.71 MAIN
+ATOM 552 N GLY 56 20.162 27.391 -3.743 1.00 0.64 MAIN
+ATOM 553 H GLY 56 19.807 28.189 -3.298 1.00 0.00 MAIN
+ATOM 554 CA GLY 56 20.034 27.258 -5.201 1.00 0.77 MAIN
+ATOM 555 C GLY 56 21.309 27.562 -5.989 1.00 0.79 MAIN
+ATOM 556 O GLY 56 21.415 27.234 -7.180 1.00 0.76 MAIN
+ATOM 557 N GLY 57 22.259 28.183 -5.313 1.00 0.95 MAIN
+ATOM 558 H GLY 57 22.081 28.487 -4.399 1.00 0.00 MAIN
+ATOM 559 CA GLY 57 23.580 28.427 -5.914 1.00 0.98 MAIN
+ATOM 560 C GLY 57 23.210 29.529 -6.907 1.00 0.85 MAIN
+ATOM 561 O GLY 57 22.023 29.799 -7.146 1.00 0.83 MAIN
+ATOM 562 N ALA 58 24.230 30.150 -7.471 1.00 0.80 MAIN
+ATOM 563 H ALA 58 25.144 29.885 -7.240 1.00 0.00 MAIN
+ATOM 564 CA ALA 58 24.014 31.234 -8.441 1.00 0.72 MAIN
+ATOM 565 CB ALA 58 23.003 32.252 -7.887 1.00 0.78 MAIN
+ATOM 566 C ALA 58 25.332 31.991 -8.613 1.00 0.70 MAIN
+ATOM 567 OT1 ALA 58 26.421 31.411 -8.486 1.00 0.74 MAIN
+ATOM 568 OT2 ALA 58 25.216 33.274 -8.900 1.00 0.78 MAIN
+END
diff --git a/bpti.psf b/bpti.psf
new file mode 100644
index 0000000..2b38007
--- /dev/null
+++ b/bpti.psf
@@ -0,0 +1,1524 @@
+PSF
+
+ 8 !NTITLE
+ REMARKS FILENAME="pti.psf"
+ REMARKS BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA W/O WATERS
+ REMARKS HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS)
+ REMARKS RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED
+ REMARKS BPTI COORDINATES TAKEN FROM CRISTALLOGRAPHIC DATA: WATERS
+ REMARKS HYDROGEN POSITIONS GENERATED USING HBUILD (2 ITERATIONS)
+ REMARKS RMS FLUCTUATIONS (T. ICHEYE) FOR HEAVY PROTEIN ATOMS INCLUDED
+ REMARKS DATE:24-Apr-89 02:34:58 created by user: heller
+
+ 568 !NATOM
+ 1 MAIN 1 ARG HT1 HC 0.260000 1.00800 0
+ 2 MAIN 1 ARG HT2 HC 0.260000 1.00800 0
+ 3 MAIN 1 ARG N NH3 0.000000E+00 14.0067 0
+ 4 MAIN 1 ARG HT3 HC 0.260000 1.00800 0
+ 5 MAIN 1 ARG CA CH1E 0.220000 13.0190 0
+ 6 MAIN 1 ARG CB CH2E 0.000000E+00 14.0270 0
+ 7 MAIN 1 ARG CG CH2E 0.000000E+00 14.0270 0
+ 8 MAIN 1 ARG CD CH2E 0.140000 14.0270 0
+ 9 MAIN 1 ARG NE NH1 -0.350000 14.0067 0
+ 10 MAIN 1 ARG HE H 0.250000 1.00800 0
+ 11 MAIN 1 ARG CZ C 0.460000 12.0110 0
+ 12 MAIN 1 ARG NH1 NC2 -0.250000 14.0067 0
+ 13 MAIN 1 ARG HH11 HC 0.250000 1.00800 0
+ 14 MAIN 1 ARG HH12 HC 0.250000 1.00800 0
+ 15 MAIN 1 ARG NH2 NC2 -0.250000 14.0067 0
+ 16 MAIN 1 ARG HH21 HC 0.250000 1.00800 0
+ 17 MAIN 1 ARG HH22 HC 0.250000 1.00800 0
+ 18 MAIN 1 ARG C C 0.450000 12.0110 0
+ 19 MAIN 1 ARG O O -0.450000 15.9994 0
+ 20 MAIN 2 PRO N N -0.200000 14.0067 0
+ 21 MAIN 2 PRO CD CH2E 0.100000 14.0270 0
+ 22 MAIN 2 PRO CA CH1E 0.100000 13.0190 0
+ 23 MAIN 2 PRO CB CH2E 0.000000E+00 14.0270 0
+ 24 MAIN 2 PRO CG CH2E 0.000000E+00 14.0270 0
+ 25 MAIN 2 PRO C C 0.450000 12.0110 0
+ 26 MAIN 2 PRO O O -0.450000 15.9994 0
+ 27 MAIN 3 ASP N NH1 -0.350000 14.0067 0
+ 28 MAIN 3 ASP H H 0.250000 1.00800 0
+ 29 MAIN 3 ASP CA CH1E 0.100000 13.0190 0
+ 30 MAIN 3 ASP CB CH2E -0.160000 14.0270 0
+ 31 MAIN 3 ASP CG C 0.360000 12.0110 0
+ 32 MAIN 3 ASP OD1 OC -0.600000 15.9994 0
+ 33 MAIN 3 ASP OD2 OC -0.600000 15.9994 0
+ 34 MAIN 3 ASP C C 0.450000 12.0110 0
+ 35 MAIN 3 ASP O O -0.450000 15.9994 0
+ 36 MAIN 4 PHE N NH1 -0.350000 14.0067 0
+ 37 MAIN 4 PHE H H 0.250000 1.00800 0
+ 38 MAIN 4 PHE CA CH1E 0.100000 13.0190 0
+ 39 MAIN 4 PHE CB CH2E 0.000000E+00 14.0270 0
+ 40 MAIN 4 PHE CG C 0.000000E+00 12.0110 0
+ 41 MAIN 4 PHE CD1 CR1E 0.000000E+00 13.0190 0
+ 42 MAIN 4 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 43 MAIN 4 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 44 MAIN 4 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 45 MAIN 4 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 46 MAIN 4 PHE C C 0.450000 12.0110 0
+ 47 MAIN 4 PHE O O -0.450000 15.9994 0
+ 48 MAIN 5 CYS N NH1 -0.350000 14.0067 0
+ 49 MAIN 5 CYS H H 0.250000 1.00800 0
+ 50 MAIN 5 CYS CA CH1E 0.100000 13.0190 0
+ 51 MAIN 5 CYS CB CH2E 0.190000 14.0270 0
+ 52 MAIN 5 CYS SG S -0.190000 32.0600 0
+ 53 MAIN 5 CYS C C 0.450000 12.0110 0
+ 54 MAIN 5 CYS O O -0.450000 15.9994 0
+ 55 MAIN 6 LEU N NH1 -0.350000 14.0067 0
+ 56 MAIN 6 LEU H H 0.250000 1.00800 0
+ 57 MAIN 6 LEU CA CH1E 0.100000 13.0190 0
+ 58 MAIN 6 LEU CB CH2E 0.000000E+00 14.0270 0
+ 59 MAIN 6 LEU CG CH1E 0.000000E+00 13.0190 0
+ 60 MAIN 6 LEU CD1 CH3E 0.000000E+00 15.0350 0
+ 61 MAIN 6 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 62 MAIN 6 LEU C C 0.450000 12.0110 0
+ 63 MAIN 6 LEU O O -0.450000 15.9994 0
+ 64 MAIN 7 GLU N NH1 -0.350000 14.0067 0
+ 65 MAIN 7 GLU H H 0.250000 1.00800 0
+ 66 MAIN 7 GLU CA CH1E 0.100000 13.0190 0
+ 67 MAIN 7 GLU CB CH2E 0.000000E+00 14.0270 0
+ 68 MAIN 7 GLU CG CH2E -0.160000 14.0270 0
+ 69 MAIN 7 GLU CD C 0.360000 12.0110 0
+ 70 MAIN 7 GLU OE1 OC -0.600000 15.9994 0
+ 71 MAIN 7 GLU OE2 OC -0.600000 15.9994 0
+ 72 MAIN 7 GLU C C 0.450000 12.0110 0
+ 73 MAIN 7 GLU O O -0.450000 15.9994 0
+ 74 MAIN 8 PRO N N -0.200000 14.0067 0
+ 75 MAIN 8 PRO CD CH2E 0.100000 14.0270 0
+ 76 MAIN 8 PRO CA CH1E 0.100000 13.0190 0
+ 77 MAIN 8 PRO CB CH2E 0.000000E+00 14.0270 0
+ 78 MAIN 8 PRO CG CH2E 0.000000E+00 14.0270 0
+ 79 MAIN 8 PRO C C 0.450000 12.0110 0
+ 80 MAIN 8 PRO O O -0.450000 15.9994 0
+ 81 MAIN 9 PRO N N -0.200000 14.0067 0
+ 82 MAIN 9 PRO CD CH2E 0.100000 14.0270 0
+ 83 MAIN 9 PRO CA CH1E 0.100000 13.0190 0
+ 84 MAIN 9 PRO CB CH2E 0.000000E+00 14.0270 0
+ 85 MAIN 9 PRO CG CH2E 0.000000E+00 14.0270 0
+ 86 MAIN 9 PRO C C 0.450000 12.0110 0
+ 87 MAIN 9 PRO O O -0.450000 15.9994 0
+ 88 MAIN 10 TYR N NH1 -0.350000 14.0067 0
+ 89 MAIN 10 TYR H H 0.250000 1.00800 0
+ 90 MAIN 10 TYR CA CH1E 0.100000 13.0190 0
+ 91 MAIN 10 TYR CB CH2E 0.000000E+00 14.0270 0
+ 92 MAIN 10 TYR CG C 0.000000E+00 12.0110 0
+ 93 MAIN 10 TYR CD1 CR1E 0.000000E+00 13.0190 0
+ 94 MAIN 10 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 95 MAIN 10 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 96 MAIN 10 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 97 MAIN 10 TYR CZ C 0.150000 12.0110 0
+ 98 MAIN 10 TYR OH OH1 -0.400000 15.9994 0
+ 99 MAIN 10 TYR HH H 0.250000 1.00800 0
+ 100 MAIN 10 TYR C C 0.450000 12.0110 0
+ 101 MAIN 10 TYR O O -0.450000 15.9994 0
+ 102 MAIN 11 THR N NH1 -0.350000 14.0067 0
+ 103 MAIN 11 THR H H 0.250000 1.00800 0
+ 104 MAIN 11 THR CA CH1E 0.100000 13.0190 0
+ 105 MAIN 11 THR CB CH1E 0.150000 13.0190 0
+ 106 MAIN 11 THR OG1 OH1 -0.400000 15.9994 0
+ 107 MAIN 11 THR HG1 H 0.250000 1.00800 0
+ 108 MAIN 11 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 109 MAIN 11 THR C C 0.450000 12.0110 0
+ 110 MAIN 11 THR O O -0.450000 15.9994 0
+ 111 MAIN 12 GLY N NH1 -0.350000 14.0067 0
+ 112 MAIN 12 GLY H H 0.250000 1.00800 0
+ 113 MAIN 12 GLY CA CH2E 0.100000 14.0270 0
+ 114 MAIN 12 GLY C C 0.450000 12.0110 0
+ 115 MAIN 12 GLY O O -0.450000 15.9994 0
+ 116 MAIN 13 PRO N N -0.200000 14.0067 0
+ 117 MAIN 13 PRO CD CH2E 0.100000 14.0270 0
+ 118 MAIN 13 PRO CA CH1E 0.100000 13.0190 0
+ 119 MAIN 13 PRO CB CH2E 0.000000E+00 14.0270 0
+ 120 MAIN 13 PRO CG CH2E 0.000000E+00 14.0270 0
+ 121 MAIN 13 PRO C C 0.450000 12.0110 0
+ 122 MAIN 13 PRO O O -0.450000 15.9994 0
+ 123 MAIN 14 CYS N NH1 -0.350000 14.0067 0
+ 124 MAIN 14 CYS H H 0.250000 1.00800 0
+ 125 MAIN 14 CYS CA CH1E 0.100000 13.0190 0
+ 126 MAIN 14 CYS CB CH2E 0.190000 14.0270 0
+ 127 MAIN 14 CYS SG S -0.190000 32.0600 0
+ 128 MAIN 14 CYS C C 0.450000 12.0110 0
+ 129 MAIN 14 CYS O O -0.450000 15.9994 0
+ 130 MAIN 15 LYS N NH1 -0.350000 14.0067 0
+ 131 MAIN 15 LYS H H 0.250000 1.00800 0
+ 132 MAIN 15 LYS CA CH1E 0.100000 13.0190 0
+ 133 MAIN 15 LYS CB CH2E 0.000000E+00 14.0270 0
+ 134 MAIN 15 LYS CG CH2E 0.000000E+00 14.0270 0
+ 135 MAIN 15 LYS CD CH2E 0.000000E+00 14.0270 0
+ 136 MAIN 15 LYS CE CH2E 0.220000 14.0270 0
+ 137 MAIN 15 LYS NZ NH3 0.000000E+00 14.0067 0
+ 138 MAIN 15 LYS HZ1 HC 0.260000 1.00800 0
+ 139 MAIN 15 LYS HZ2 HC 0.260000 1.00800 0
+ 140 MAIN 15 LYS HZ3 HC 0.260000 1.00800 0
+ 141 MAIN 15 LYS C C 0.450000 12.0110 0
+ 142 MAIN 15 LYS O O -0.450000 15.9994 0
+ 143 MAIN 16 ALA N NH1 -0.350000 14.0067 0
+ 144 MAIN 16 ALA H H 0.250000 1.00800 0
+ 145 MAIN 16 ALA CA CH1E 0.100000 13.0190 0
+ 146 MAIN 16 ALA CB CH3E 0.000000E+00 15.0350 0
+ 147 MAIN 16 ALA C C 0.450000 12.0110 0
+ 148 MAIN 16 ALA O O -0.450000 15.9994 0
+ 149 MAIN 17 ARG N NH1 -0.350000 14.0067 0
+ 150 MAIN 17 ARG H H 0.250000 1.00800 0
+ 151 MAIN 17 ARG CA CH1E 0.100000 13.0190 0
+ 152 MAIN 17 ARG CB CH2E 0.000000E+00 14.0270 0
+ 153 MAIN 17 ARG CG CH2E 0.000000E+00 14.0270 0
+ 154 MAIN 17 ARG CD CH2E 0.140000 14.0270 0
+ 155 MAIN 17 ARG NE NH1 -0.350000 14.0067 0
+ 156 MAIN 17 ARG HE H 0.250000 1.00800 0
+ 157 MAIN 17 ARG CZ C 0.460000 12.0110 0
+ 158 MAIN 17 ARG NH1 NC2 -0.250000 14.0067 0
+ 159 MAIN 17 ARG HH11 HC 0.250000 1.00800 0
+ 160 MAIN 17 ARG HH12 HC 0.250000 1.00800 0
+ 161 MAIN 17 ARG NH2 NC2 -0.250000 14.0067 0
+ 162 MAIN 17 ARG HH21 HC 0.250000 1.00800 0
+ 163 MAIN 17 ARG HH22 HC 0.250000 1.00800 0
+ 164 MAIN 17 ARG C C 0.450000 12.0110 0
+ 165 MAIN 17 ARG O O -0.450000 15.9994 0
+ 166 MAIN 18 ILE N NH1 -0.350000 14.0067 0
+ 167 MAIN 18 ILE H H 0.250000 1.00800 0
+ 168 MAIN 18 ILE CA CH1E 0.100000 13.0190 0
+ 169 MAIN 18 ILE CB CH1E 0.000000E+00 13.0190 0
+ 170 MAIN 18 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 171 MAIN 18 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 172 MAIN 18 ILE CD CH3E 0.000000E+00 15.0350 0
+ 173 MAIN 18 ILE C C 0.450000 12.0110 0
+ 174 MAIN 18 ILE O O -0.450000 15.9994 0
+ 175 MAIN 19 ILE N NH1 -0.350000 14.0067 0
+ 176 MAIN 19 ILE H H 0.250000 1.00800 0
+ 177 MAIN 19 ILE CA CH1E 0.100000 13.0190 0
+ 178 MAIN 19 ILE CB CH1E 0.000000E+00 13.0190 0
+ 179 MAIN 19 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 180 MAIN 19 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 181 MAIN 19 ILE CD CH3E 0.000000E+00 15.0350 0
+ 182 MAIN 19 ILE C C 0.450000 12.0110 0
+ 183 MAIN 19 ILE O O -0.450000 15.9994 0
+ 184 MAIN 20 ARG N NH1 -0.350000 14.0067 0
+ 185 MAIN 20 ARG H H 0.250000 1.00800 0
+ 186 MAIN 20 ARG CA CH1E 0.100000 13.0190 0
+ 187 MAIN 20 ARG CB CH2E 0.000000E+00 14.0270 0
+ 188 MAIN 20 ARG CG CH2E 0.000000E+00 14.0270 0
+ 189 MAIN 20 ARG CD CH2E 0.140000 14.0270 0
+ 190 MAIN 20 ARG NE NH1 -0.350000 14.0067 0
+ 191 MAIN 20 ARG HE H 0.250000 1.00800 0
+ 192 MAIN 20 ARG CZ C 0.460000 12.0110 0
+ 193 MAIN 20 ARG NH1 NC2 -0.250000 14.0067 0
+ 194 MAIN 20 ARG HH11 HC 0.250000 1.00800 0
+ 195 MAIN 20 ARG HH12 HC 0.250000 1.00800 0
+ 196 MAIN 20 ARG NH2 NC2 -0.250000 14.0067 0
+ 197 MAIN 20 ARG HH21 HC 0.250000 1.00800 0
+ 198 MAIN 20 ARG HH22 HC 0.250000 1.00800 0
+ 199 MAIN 20 ARG C C 0.450000 12.0110 0
+ 200 MAIN 20 ARG O O -0.450000 15.9994 0
+ 201 MAIN 21 TYR N NH1 -0.350000 14.0067 0
+ 202 MAIN 21 TYR H H 0.250000 1.00800 0
+ 203 MAIN 21 TYR CA CH1E 0.100000 13.0190 0
+ 204 MAIN 21 TYR CB CH2E 0.000000E+00 14.0270 0
+ 205 MAIN 21 TYR CG C 0.000000E+00 12.0110 0
+ 206 MAIN 21 TYR CD1 CR1E 0.000000E+00 13.0190 0
+ 207 MAIN 21 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 208 MAIN 21 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 209 MAIN 21 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 210 MAIN 21 TYR CZ C 0.150000 12.0110 0
+ 211 MAIN 21 TYR OH OH1 -0.400000 15.9994 0
+ 212 MAIN 21 TYR HH H 0.250000 1.00800 0
+ 213 MAIN 21 TYR C C 0.450000 12.0110 0
+ 214 MAIN 21 TYR O O -0.450000 15.9994 0
+ 215 MAIN 22 PHE N NH1 -0.350000 14.0067 0
+ 216 MAIN 22 PHE H H 0.250000 1.00800 0
+ 217 MAIN 22 PHE CA CH1E 0.100000 13.0190 0
+ 218 MAIN 22 PHE CB CH2E 0.000000E+00 14.0270 0
+ 219 MAIN 22 PHE CG C 0.000000E+00 12.0110 0
+ 220 MAIN 22 PHE CD1 CR1E 0.000000E+00 13.0190 0
+ 221 MAIN 22 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 222 MAIN 22 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 223 MAIN 22 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 224 MAIN 22 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 225 MAIN 22 PHE C C 0.450000 12.0110 0
+ 226 MAIN 22 PHE O O -0.450000 15.9994 0
+ 227 MAIN 23 TYR N NH1 -0.350000 14.0067 0
+ 228 MAIN 23 TYR H H 0.250000 1.00800 0
+ 229 MAIN 23 TYR CA CH1E 0.100000 13.0190 0
+ 230 MAIN 23 TYR CB CH2E 0.000000E+00 14.0270 0
+ 231 MAIN 23 TYR CG C 0.000000E+00 12.0110 0
+ 232 MAIN 23 TYR CD1 CR1E 0.000000E+00 13.0190 0
+ 233 MAIN 23 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 234 MAIN 23 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 235 MAIN 23 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 236 MAIN 23 TYR CZ C 0.150000 12.0110 0
+ 237 MAIN 23 TYR OH OH1 -0.400000 15.9994 0
+ 238 MAIN 23 TYR HH H 0.250000 1.00800 0
+ 239 MAIN 23 TYR C C 0.450000 12.0110 0
+ 240 MAIN 23 TYR O O -0.450000 15.9994 0
+ 241 MAIN 24 ASN N NH1 -0.350000 14.0067 0
+ 242 MAIN 24 ASN H H 0.250000 1.00800 0
+ 243 MAIN 24 ASN CA CH1E 0.100000 13.0190 0
+ 244 MAIN 24 ASN CB CH2E 0.000000E+00 14.0270 0
+ 245 MAIN 24 ASN CG C 0.450000 12.0110 0
+ 246 MAIN 24 ASN OD1 O -0.450000 15.9994 0
+ 247 MAIN 24 ASN ND2 NH2 -0.500000 14.0067 0
+ 248 MAIN 24 ASN HD21 H 0.250000 1.00800 0
+ 249 MAIN 24 ASN HD22 H 0.250000 1.00800 0
+ 250 MAIN 24 ASN C C 0.450000 12.0110 0
+ 251 MAIN 24 ASN O O -0.450000 15.9994 0
+ 252 MAIN 25 ALA N NH1 -0.350000 14.0067 0
+ 253 MAIN 25 ALA H H 0.250000 1.00800 0
+ 254 MAIN 25 ALA CA CH1E 0.100000 13.0190 0
+ 255 MAIN 25 ALA CB CH3E 0.000000E+00 15.0350 0
+ 256 MAIN 25 ALA C C 0.450000 12.0110 0
+ 257 MAIN 25 ALA O O -0.450000 15.9994 0
+ 258 MAIN 26 LYS N NH1 -0.350000 14.0067 0
+ 259 MAIN 26 LYS H H 0.250000 1.00800 0
+ 260 MAIN 26 LYS CA CH1E 0.100000 13.0190 0
+ 261 MAIN 26 LYS CB CH2E 0.000000E+00 14.0270 0
+ 262 MAIN 26 LYS CG CH2E 0.000000E+00 14.0270 0
+ 263 MAIN 26 LYS CD CH2E 0.000000E+00 14.0270 0
+ 264 MAIN 26 LYS CE CH2E 0.220000 14.0270 0
+ 265 MAIN 26 LYS NZ NH3 0.000000E+00 14.0067 0
+ 266 MAIN 26 LYS HZ1 HC 0.260000 1.00800 0
+ 267 MAIN 26 LYS HZ2 HC 0.260000 1.00800 0
+ 268 MAIN 26 LYS HZ3 HC 0.260000 1.00800 0
+ 269 MAIN 26 LYS C C 0.450000 12.0110 0
+ 270 MAIN 26 LYS O O -0.450000 15.9994 0
+ 271 MAIN 27 ALA N NH1 -0.350000 14.0067 0
+ 272 MAIN 27 ALA H H 0.250000 1.00800 0
+ 273 MAIN 27 ALA CA CH1E 0.100000 13.0190 0
+ 274 MAIN 27 ALA CB CH3E 0.000000E+00 15.0350 0
+ 275 MAIN 27 ALA C C 0.450000 12.0110 0
+ 276 MAIN 27 ALA O O -0.450000 15.9994 0
+ 277 MAIN 28 GLY N NH1 -0.350000 14.0067 0
+ 278 MAIN 28 GLY H H 0.250000 1.00800 0
+ 279 MAIN 28 GLY CA CH2E 0.100000 14.0270 0
+ 280 MAIN 28 GLY C C 0.450000 12.0110 0
+ 281 MAIN 28 GLY O O -0.450000 15.9994 0
+ 282 MAIN 29 LEU N NH1 -0.350000 14.0067 0
+ 283 MAIN 29 LEU H H 0.250000 1.00800 0
+ 284 MAIN 29 LEU CA CH1E 0.100000 13.0190 0
+ 285 MAIN 29 LEU CB CH2E 0.000000E+00 14.0270 0
+ 286 MAIN 29 LEU CG CH1E 0.000000E+00 13.0190 0
+ 287 MAIN 29 LEU CD1 CH3E 0.000000E+00 15.0350 0
+ 288 MAIN 29 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 289 MAIN 29 LEU C C 0.450000 12.0110 0
+ 290 MAIN 29 LEU O O -0.450000 15.9994 0
+ 291 MAIN 30 CYS N NH1 -0.350000 14.0067 0
+ 292 MAIN 30 CYS H H 0.250000 1.00800 0
+ 293 MAIN 30 CYS CA CH1E 0.100000 13.0190 0
+ 294 MAIN 30 CYS CB CH2E 0.190000 14.0270 0
+ 295 MAIN 30 CYS SG S -0.190000 32.0600 0
+ 296 MAIN 30 CYS C C 0.450000 12.0110 0
+ 297 MAIN 30 CYS O O -0.450000 15.9994 0
+ 298 MAIN 31 GLN N NH1 -0.350000 14.0067 0
+ 299 MAIN 31 GLN H H 0.250000 1.00800 0
+ 300 MAIN 31 GLN CA CH1E 0.100000 13.0190 0
+ 301 MAIN 31 GLN CB CH2E 0.000000E+00 14.0270 0
+ 302 MAIN 31 GLN CG CH2E 0.000000E+00 14.0270 0
+ 303 MAIN 31 GLN CD C 0.450000 12.0110 0
+ 304 MAIN 31 GLN OE1 O -0.450000 15.9994 0
+ 305 MAIN 31 GLN NE2 NH2 -0.500000 14.0067 0
+ 306 MAIN 31 GLN HE21 H 0.250000 1.00800 0
+ 307 MAIN 31 GLN HE22 H 0.250000 1.00800 0
+ 308 MAIN 31 GLN C C 0.450000 12.0110 0
+ 309 MAIN 31 GLN O O -0.450000 15.9994 0
+ 310 MAIN 32 THR N NH1 -0.350000 14.0067 0
+ 311 MAIN 32 THR H H 0.250000 1.00800 0
+ 312 MAIN 32 THR CA CH1E 0.100000 13.0190 0
+ 313 MAIN 32 THR CB CH1E 0.150000 13.0190 0
+ 314 MAIN 32 THR OG1 OH1 -0.400000 15.9994 0
+ 315 MAIN 32 THR HG1 H 0.250000 1.00800 0
+ 316 MAIN 32 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 317 MAIN 32 THR C C 0.450000 12.0110 0
+ 318 MAIN 32 THR O O -0.450000 15.9994 0
+ 319 MAIN 33 PHE N NH1 -0.350000 14.0067 0
+ 320 MAIN 33 PHE H H 0.250000 1.00800 0
+ 321 MAIN 33 PHE CA CH1E 0.100000 13.0190 0
+ 322 MAIN 33 PHE CB CH2E 0.000000E+00 14.0270 0
+ 323 MAIN 33 PHE CG C 0.000000E+00 12.0110 0
+ 324 MAIN 33 PHE CD1 CR1E 0.000000E+00 13.0190 0
+ 325 MAIN 33 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 326 MAIN 33 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 327 MAIN 33 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 328 MAIN 33 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 329 MAIN 33 PHE C C 0.450000 12.0110 0
+ 330 MAIN 33 PHE O O -0.450000 15.9994 0
+ 331 MAIN 34 VAL N NH1 -0.350000 14.0067 0
+ 332 MAIN 34 VAL H H 0.250000 1.00800 0
+ 333 MAIN 34 VAL CA CH1E 0.100000 13.0190 0
+ 334 MAIN 34 VAL CB CH1E 0.000000E+00 13.0190 0
+ 335 MAIN 34 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 336 MAIN 34 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 337 MAIN 34 VAL C C 0.450000 12.0110 0
+ 338 MAIN 34 VAL O O -0.450000 15.9994 0
+ 339 MAIN 35 TYR N NH1 -0.350000 14.0067 0
+ 340 MAIN 35 TYR H H 0.250000 1.00800 0
+ 341 MAIN 35 TYR CA CH1E 0.100000 13.0190 0
+ 342 MAIN 35 TYR CB CH2E 0.000000E+00 14.0270 0
+ 343 MAIN 35 TYR CG C 0.000000E+00 12.0110 0
+ 344 MAIN 35 TYR CD1 CR1E 0.000000E+00 13.0190 0
+ 345 MAIN 35 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 346 MAIN 35 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 347 MAIN 35 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 348 MAIN 35 TYR CZ C 0.150000 12.0110 0
+ 349 MAIN 35 TYR OH OH1 -0.400000 15.9994 0
+ 350 MAIN 35 TYR HH H 0.250000 1.00800 0
+ 351 MAIN 35 TYR C C 0.450000 12.0110 0
+ 352 MAIN 35 TYR O O -0.450000 15.9994 0
+ 353 MAIN 36 GLY N NH1 -0.350000 14.0067 0
+ 354 MAIN 36 GLY H H 0.250000 1.00800 0
+ 355 MAIN 36 GLY CA CH2E 0.100000 14.0270 0
+ 356 MAIN 36 GLY C C 0.450000 12.0110 0
+ 357 MAIN 36 GLY O O -0.450000 15.9994 0
+ 358 MAIN 37 GLY N NH1 -0.350000 14.0067 0
+ 359 MAIN 37 GLY H H 0.250000 1.00800 0
+ 360 MAIN 37 GLY CA CH2E 0.100000 14.0270 0
+ 361 MAIN 37 GLY C C 0.450000 12.0110 0
+ 362 MAIN 37 GLY O O -0.450000 15.9994 0
+ 363 MAIN 38 CYS N NH1 -0.350000 14.0067 0
+ 364 MAIN 38 CYS H H 0.250000 1.00800 0
+ 365 MAIN 38 CYS CA CH1E 0.100000 13.0190 0
+ 366 MAIN 38 CYS CB CH2E 0.190000 14.0270 0
+ 367 MAIN 38 CYS SG S -0.190000 32.0600 0
+ 368 MAIN 38 CYS C C 0.450000 12.0110 0
+ 369 MAIN 38 CYS O O -0.450000 15.9994 0
+ 370 MAIN 39 ARG N NH1 -0.350000 14.0067 0
+ 371 MAIN 39 ARG H H 0.250000 1.00800 0
+ 372 MAIN 39 ARG CA CH1E 0.100000 13.0190 0
+ 373 MAIN 39 ARG CB CH2E 0.000000E+00 14.0270 0
+ 374 MAIN 39 ARG CG CH2E 0.000000E+00 14.0270 0
+ 375 MAIN 39 ARG CD CH2E 0.140000 14.0270 0
+ 376 MAIN 39 ARG NE NH1 -0.350000 14.0067 0
+ 377 MAIN 39 ARG HE H 0.250000 1.00800 0
+ 378 MAIN 39 ARG CZ C 0.460000 12.0110 0
+ 379 MAIN 39 ARG NH1 NC2 -0.250000 14.0067 0
+ 380 MAIN 39 ARG HH11 HC 0.250000 1.00800 0
+ 381 MAIN 39 ARG HH12 HC 0.250000 1.00800 0
+ 382 MAIN 39 ARG NH2 NC2 -0.250000 14.0067 0
+ 383 MAIN 39 ARG HH21 HC 0.250000 1.00800 0
+ 384 MAIN 39 ARG HH22 HC 0.250000 1.00800 0
+ 385 MAIN 39 ARG C C 0.450000 12.0110 0
+ 386 MAIN 39 ARG O O -0.450000 15.9994 0
+ 387 MAIN 40 ALA N NH1 -0.350000 14.0067 0
+ 388 MAIN 40 ALA H H 0.250000 1.00800 0
+ 389 MAIN 40 ALA CA CH1E 0.100000 13.0190 0
+ 390 MAIN 40 ALA CB CH3E 0.000000E+00 15.0350 0
+ 391 MAIN 40 ALA C C 0.450000 12.0110 0
+ 392 MAIN 40 ALA O O -0.450000 15.9994 0
+ 393 MAIN 41 LYS N NH1 -0.350000 14.0067 0
+ 394 MAIN 41 LYS H H 0.250000 1.00800 0
+ 395 MAIN 41 LYS CA CH1E 0.100000 13.0190 0
+ 396 MAIN 41 LYS CB CH2E 0.000000E+00 14.0270 0
+ 397 MAIN 41 LYS CG CH2E 0.000000E+00 14.0270 0
+ 398 MAIN 41 LYS CD CH2E 0.000000E+00 14.0270 0
+ 399 MAIN 41 LYS CE CH2E 0.220000 14.0270 0
+ 400 MAIN 41 LYS NZ NH3 0.000000E+00 14.0067 0
+ 401 MAIN 41 LYS HZ1 HC 0.260000 1.00800 0
+ 402 MAIN 41 LYS HZ2 HC 0.260000 1.00800 0
+ 403 MAIN 41 LYS HZ3 HC 0.260000 1.00800 0
+ 404 MAIN 41 LYS C C 0.450000 12.0110 0
+ 405 MAIN 41 LYS O O -0.450000 15.9994 0
+ 406 MAIN 42 ARG N NH1 -0.350000 14.0067 0
+ 407 MAIN 42 ARG H H 0.250000 1.00800 0
+ 408 MAIN 42 ARG CA CH1E 0.100000 13.0190 0
+ 409 MAIN 42 ARG CB CH2E 0.000000E+00 14.0270 0
+ 410 MAIN 42 ARG CG CH2E 0.000000E+00 14.0270 0
+ 411 MAIN 42 ARG CD CH2E 0.140000 14.0270 0
+ 412 MAIN 42 ARG NE NH1 -0.350000 14.0067 0
+ 413 MAIN 42 ARG HE H 0.250000 1.00800 0
+ 414 MAIN 42 ARG CZ C 0.460000 12.0110 0
+ 415 MAIN 42 ARG NH1 NC2 -0.250000 14.0067 0
+ 416 MAIN 42 ARG HH11 HC 0.250000 1.00800 0
+ 417 MAIN 42 ARG HH12 HC 0.250000 1.00800 0
+ 418 MAIN 42 ARG NH2 NC2 -0.250000 14.0067 0
+ 419 MAIN 42 ARG HH21 HC 0.250000 1.00800 0
+ 420 MAIN 42 ARG HH22 HC 0.250000 1.00800 0
+ 421 MAIN 42 ARG C C 0.450000 12.0110 0
+ 422 MAIN 42 ARG O O -0.450000 15.9994 0
+ 423 MAIN 43 ASN N NH1 -0.350000 14.0067 0
+ 424 MAIN 43 ASN H H 0.250000 1.00800 0
+ 425 MAIN 43 ASN CA CH1E 0.100000 13.0190 0
+ 426 MAIN 43 ASN CB CH2E 0.000000E+00 14.0270 0
+ 427 MAIN 43 ASN CG C 0.450000 12.0110 0
+ 428 MAIN 43 ASN OD1 O -0.450000 15.9994 0
+ 429 MAIN 43 ASN ND2 NH2 -0.500000 14.0067 0
+ 430 MAIN 43 ASN HD21 H 0.250000 1.00800 0
+ 431 MAIN 43 ASN HD22 H 0.250000 1.00800 0
+ 432 MAIN 43 ASN C C 0.450000 12.0110 0
+ 433 MAIN 43 ASN O O -0.450000 15.9994 0
+ 434 MAIN 44 ASN N NH1 -0.350000 14.0067 0
+ 435 MAIN 44 ASN H H 0.250000 1.00800 0
+ 436 MAIN 44 ASN CA CH1E 0.100000 13.0190 0
+ 437 MAIN 44 ASN CB CH2E 0.000000E+00 14.0270 0
+ 438 MAIN 44 ASN CG C 0.450000 12.0110 0
+ 439 MAIN 44 ASN OD1 O -0.450000 15.9994 0
+ 440 MAIN 44 ASN ND2 NH2 -0.500000 14.0067 0
+ 441 MAIN 44 ASN HD21 H 0.250000 1.00800 0
+ 442 MAIN 44 ASN HD22 H 0.250000 1.00800 0
+ 443 MAIN 44 ASN C C 0.450000 12.0110 0
+ 444 MAIN 44 ASN O O -0.450000 15.9994 0
+ 445 MAIN 45 PHE N NH1 -0.350000 14.0067 0
+ 446 MAIN 45 PHE H H 0.250000 1.00800 0
+ 447 MAIN 45 PHE CA CH1E 0.100000 13.0190 0
+ 448 MAIN 45 PHE CB CH2E 0.000000E+00 14.0270 0
+ 449 MAIN 45 PHE CG C 0.000000E+00 12.0110 0
+ 450 MAIN 45 PHE CD1 CR1E 0.000000E+00 13.0190 0
+ 451 MAIN 45 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 452 MAIN 45 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 453 MAIN 45 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 454 MAIN 45 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 455 MAIN 45 PHE C C 0.450000 12.0110 0
+ 456 MAIN 45 PHE O O -0.450000 15.9994 0
+ 457 MAIN 46 LYS N NH1 -0.350000 14.0067 0
+ 458 MAIN 46 LYS H H 0.250000 1.00800 0
+ 459 MAIN 46 LYS CA CH1E 0.100000 13.0190 0
+ 460 MAIN 46 LYS CB CH2E 0.000000E+00 14.0270 0
+ 461 MAIN 46 LYS CG CH2E 0.000000E+00 14.0270 0
+ 462 MAIN 46 LYS CD CH2E 0.000000E+00 14.0270 0
+ 463 MAIN 46 LYS CE CH2E 0.220000 14.0270 0
+ 464 MAIN 46 LYS NZ NH3 0.000000E+00 14.0067 0
+ 465 MAIN 46 LYS HZ1 HC 0.260000 1.00800 0
+ 466 MAIN 46 LYS HZ2 HC 0.260000 1.00800 0
+ 467 MAIN 46 LYS HZ3 HC 0.260000 1.00800 0
+ 468 MAIN 46 LYS C C 0.450000 12.0110 0
+ 469 MAIN 46 LYS O O -0.450000 15.9994 0
+ 470 MAIN 47 SER N NH1 -0.350000 14.0067 0
+ 471 MAIN 47 SER H H 0.250000 1.00800 0
+ 472 MAIN 47 SER CA CH1E 0.100000 13.0190 0
+ 473 MAIN 47 SER CB CH2E 0.150000 14.0270 0
+ 474 MAIN 47 SER OG OH1 -0.400000 15.9994 0
+ 475 MAIN 47 SER HG H 0.250000 1.00800 0
+ 476 MAIN 47 SER C C 0.450000 12.0110 0
+ 477 MAIN 47 SER O O -0.450000 15.9994 0
+ 478 MAIN 48 ALA N NH1 -0.350000 14.0067 0
+ 479 MAIN 48 ALA H H 0.250000 1.00800 0
+ 480 MAIN 48 ALA CA CH1E 0.100000 13.0190 0
+ 481 MAIN 48 ALA CB CH3E 0.000000E+00 15.0350 0
+ 482 MAIN 48 ALA C C 0.450000 12.0110 0
+ 483 MAIN 48 ALA O O -0.450000 15.9994 0
+ 484 MAIN 49 GLU N NH1 -0.350000 14.0067 0
+ 485 MAIN 49 GLU H H 0.250000 1.00800 0
+ 486 MAIN 49 GLU CA CH1E 0.100000 13.0190 0
+ 487 MAIN 49 GLU CB CH2E 0.000000E+00 14.0270 0
+ 488 MAIN 49 GLU CG CH2E -0.160000 14.0270 0
+ 489 MAIN 49 GLU CD C 0.360000 12.0110 0
+ 490 MAIN 49 GLU OE1 OC -0.600000 15.9994 0
+ 491 MAIN 49 GLU OE2 OC -0.600000 15.9994 0
+ 492 MAIN 49 GLU C C 0.450000 12.0110 0
+ 493 MAIN 49 GLU O O -0.450000 15.9994 0
+ 494 MAIN 50 ASP N NH1 -0.350000 14.0067 0
+ 495 MAIN 50 ASP H H 0.250000 1.00800 0
+ 496 MAIN 50 ASP CA CH1E 0.100000 13.0190 0
+ 497 MAIN 50 ASP CB CH2E -0.160000 14.0270 0
+ 498 MAIN 50 ASP CG C 0.360000 12.0110 0
+ 499 MAIN 50 ASP OD1 OC -0.600000 15.9994 0
+ 500 MAIN 50 ASP OD2 OC -0.600000 15.9994 0
+ 501 MAIN 50 ASP C C 0.450000 12.0110 0
+ 502 MAIN 50 ASP O O -0.450000 15.9994 0
+ 503 MAIN 51 CYS N NH1 -0.350000 14.0067 0
+ 504 MAIN 51 CYS H H 0.250000 1.00800 0
+ 505 MAIN 51 CYS CA CH1E 0.100000 13.0190 0
+ 506 MAIN 51 CYS CB CH2E 0.190000 14.0270 0
+ 507 MAIN 51 CYS SG S -0.190000 32.0600 0
+ 508 MAIN 51 CYS C C 0.450000 12.0110 0
+ 509 MAIN 51 CYS O O -0.450000 15.9994 0
+ 510 MAIN 52 MET N NH1 -0.350000 14.0067 0
+ 511 MAIN 52 MET H H 0.250000 1.00800 0
+ 512 MAIN 52 MET CA CH1E 0.100000 13.0190 0
+ 513 MAIN 52 MET CB CH2E 0.000000E+00 14.0270 0
+ 514 MAIN 52 MET CG CH2E 0.600000E-01 14.0270 0
+ 515 MAIN 52 MET SD S -0.120000 32.0600 0
+ 516 MAIN 52 MET CE CH3E 0.600000E-01 15.0350 0
+ 517 MAIN 52 MET C C 0.450000 12.0110 0
+ 518 MAIN 52 MET O O -0.450000 15.9994 0
+ 519 MAIN 53 ARG N NH1 -0.350000 14.0067 0
+ 520 MAIN 53 ARG H H 0.250000 1.00800 0
+ 521 MAIN 53 ARG CA CH1E 0.100000 13.0190 0
+ 522 MAIN 53 ARG CB CH2E 0.000000E+00 14.0270 0
+ 523 MAIN 53 ARG CG CH2E 0.000000E+00 14.0270 0
+ 524 MAIN 53 ARG CD CH2E 0.140000 14.0270 0
+ 525 MAIN 53 ARG NE NH1 -0.350000 14.0067 0
+ 526 MAIN 53 ARG HE H 0.250000 1.00800 0
+ 527 MAIN 53 ARG CZ C 0.460000 12.0110 0
+ 528 MAIN 53 ARG NH1 NC2 -0.250000 14.0067 0
+ 529 MAIN 53 ARG HH11 HC 0.250000 1.00800 0
+ 530 MAIN 53 ARG HH12 HC 0.250000 1.00800 0
+ 531 MAIN 53 ARG NH2 NC2 -0.250000 14.0067 0
+ 532 MAIN 53 ARG HH21 HC 0.250000 1.00800 0
+ 533 MAIN 53 ARG HH22 HC 0.250000 1.00800 0
+ 534 MAIN 53 ARG C C 0.450000 12.0110 0
+ 535 MAIN 53 ARG O O -0.450000 15.9994 0
+ 536 MAIN 54 THR N NH1 -0.350000 14.0067 0
+ 537 MAIN 54 THR H H 0.250000 1.00800 0
+ 538 MAIN 54 THR CA CH1E 0.100000 13.0190 0
+ 539 MAIN 54 THR CB CH1E 0.150000 13.0190 0
+ 540 MAIN 54 THR OG1 OH1 -0.400000 15.9994 0
+ 541 MAIN 54 THR HG1 H 0.250000 1.00800 0
+ 542 MAIN 54 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 543 MAIN 54 THR C C 0.450000 12.0110 0
+ 544 MAIN 54 THR O O -0.450000 15.9994 0
+ 545 MAIN 55 CYS N NH1 -0.350000 14.0067 0
+ 546 MAIN 55 CYS H H 0.250000 1.00800 0
+ 547 MAIN 55 CYS CA CH1E 0.100000 13.0190 0
+ 548 MAIN 55 CYS CB CH2E 0.190000 14.0270 0
+ 549 MAIN 55 CYS SG S -0.190000 32.0600 0
+ 550 MAIN 55 CYS C C 0.450000 12.0110 0
+ 551 MAIN 55 CYS O O -0.450000 15.9994 0
+ 552 MAIN 56 GLY N NH1 -0.350000 14.0067 0
+ 553 MAIN 56 GLY H H 0.250000 1.00800 0
+ 554 MAIN 56 GLY CA CH2E 0.100000 14.0270 0
+ 555 MAIN 56 GLY C C 0.450000 12.0110 0
+ 556 MAIN 56 GLY O O -0.450000 15.9994 0
+ 557 MAIN 57 GLY N NH1 -0.350000 14.0067 0
+ 558 MAIN 57 GLY H H 0.250000 1.00800 0
+ 559 MAIN 57 GLY CA CH2E 0.100000 14.0270 0
+ 560 MAIN 57 GLY C C 0.450000 12.0110 0
+ 561 MAIN 57 GLY O O -0.450000 15.9994 0
+ 562 MAIN 58 ALA N NH1 -0.350000 14.0067 0
+ 563 MAIN 58 ALA H H 0.250000 1.00800 0
+ 564 MAIN 58 ALA CA CH1E 0.100000 13.0190 0
+ 565 MAIN 58 ALA CB CH3E 0.000000E+00 15.0350 0
+ 566 MAIN 58 ALA C C 0.140000 12.0110 0
+ 567 MAIN 58 ALA OT1 OC -0.570000 15.9994 0
+ 568 MAIN 58 ALA OT2 OC -0.570000 15.9994 0
+
+ 582 !NBOND: bonds
+ 3 5 5 18 18 19 5 6
+ 6 7 7 8 8 9 9 10
+ 9 11 11 12 11 15 12 13
+ 12 14 15 16 15 17 1 3
+ 2 3 4 3 20 22 22 25
+ 25 26 20 21 22 23 23 24
+ 24 21 18 20 27 29 29 34
+ 34 35 27 28 29 30 30 31
+ 31 32 31 33 25 27 36 38
+ 38 46 46 47 36 37 38 39
+ 39 40 40 41 40 42 41 43
+ 42 44 43 45 44 45 34 36
+ 48 50 50 53 53 54 48 49
+ 50 51 51 52 46 48 55 57
+ 57 62 62 63 55 56 57 58
+ 58 59 59 60 59 61 53 55
+ 64 66 66 72 72 73 64 65
+ 66 67 67 68 68 69 69 70
+ 69 71 62 64 74 76 76 79
+ 79 80 74 75 76 77 77 78
+ 78 75 72 74 81 83 83 86
+ 86 87 81 82 83 84 84 85
+ 85 82 79 81 88 90 90 100
+ 100 101 88 89 90 91 91 92
+ 92 93 92 95 93 94 95 96
+ 94 97 96 97 97 98 98 99
+ 86 88 102 104 104 109 109 110
+ 102 103 104 105 105 106 105 108
+ 106 107 100 102 111 113 113 114
+ 114 115 111 112 109 111 116 118
+ 118 121 121 122 116 117 118 119
+ 119 120 120 117 114 116 123 125
+ 125 128 128 129 123 124 125 126
+ 126 127 121 123 130 132 132 141
+ 141 142 130 131 132 133 133 134
+ 134 135 135 136 136 137 137 138
+ 137 139 137 140 128 130 143 145
+ 145 147 147 148 143 144 145 146
+ 141 143 149 151 151 164 164 165
+ 149 150 151 152 152 153 153 154
+ 154 155 155 156 155 157 157 158
+ 157 161 158 159 158 160 161 162
+ 161 163 147 149 166 168 168 173
+ 173 174 166 167 168 169 169 171
+ 169 170 171 172 164 166 175 177
+ 177 182 182 183 175 176 177 178
+ 178 180 178 179 180 181 173 175
+ 184 186 186 199 199 200 184 185
+ 186 187 187 188 188 189 189 190
+ 190 191 190 192 192 193 192 196
+ 193 194 193 195 196 197 196 198
+ 182 184 201 203 203 213 213 214
+ 201 202 203 204 204 205 205 206
+ 205 208 206 207 208 209 207 210
+ 209 210 210 211 211 212 199 201
+ 215 217 217 225 225 226 215 216
+ 217 218 218 219 219 220 219 221
+ 220 222 221 223 222 224 223 224
+ 213 215 227 229 229 239 239 240
+ 227 228 229 230 230 231 231 232
+ 231 234 232 233 234 235 233 236
+ 235 236 236 237 237 238 225 227
+ 241 243 243 250 250 251 241 242
+ 243 244 244 245 245 246 245 247
+ 247 248 247 249 239 241 252 254
+ 254 256 256 257 252 253 254 255
+ 250 252 258 260 260 269 269 270
+ 258 259 260 261 261 262 262 263
+ 263 264 264 265 265 266 265 267
+ 265 268 256 258 271 273 273 275
+ 275 276 271 272 273 274 269 271
+ 277 279 279 280 280 281 277 278
+ 275 277 282 284 284 289 289 290
+ 282 283 284 285 285 286 286 287
+ 286 288 280 282 291 293 293 296
+ 296 297 291 292 293 294 294 295
+ 289 291 298 300 300 308 308 309
+ 298 299 300 301 301 302 302 303
+ 303 304 303 305 305 306 305 307
+ 296 298 310 312 312 317 317 318
+ 310 311 312 313 313 314 313 316
+ 314 315 308 310 319 321 321 329
+ 329 330 319 320 321 322 322 323
+ 323 324 323 325 324 326 325 327
+ 326 328 327 328 317 319 331 333
+ 333 337 337 338 331 332 333 334
+ 334 335 334 336 329 331 339 341
+ 341 351 351 352 339 340 341 342
+ 342 343 343 344 343 346 344 345
+ 346 347 345 348 347 348 348 349
+ 349 350 337 339 353 355 355 356
+ 356 357 353 354 351 353 358 360
+ 360 361 361 362 358 359 356 358
+ 363 365 365 368 368 369 363 364
+ 365 366 366 367 361 363 370 372
+ 372 385 385 386 370 371 372 373
+ 373 374 374 375 375 376 376 377
+ 376 378 378 379 378 382 379 380
+ 379 381 382 383 382 384 368 370
+ 387 389 389 391 391 392 387 388
+ 389 390 385 387 393 395 395 404
+ 404 405 393 394 395 396 396 397
+ 397 398 398 399 399 400 400 401
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+ 15 15 16 17 18 18 18 18
+ 18 18 18 18 18 18 18 18
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+ 21 21 21 21 21 21 21 21
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+ 21 21 21 21 21 21 21 21
+ 21 21 21 21 21 21 21 21
+ 21 21 21 21 21 21 21 21
+ 21 21 21 21 21 21 21 21
+ 21 21 21 21 21 21 21 21
+ 21 21 21 21 21 21 21 21
+ 21 21 21 21 21 21 21 21
+ 21 21 21 21 21 21 21 21
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+ 21 21 21 21 21 21 21 21
+ 22 23 24 24 24 24 24 24
+ 24 24 24 24 24 24 24 24
+ 24 24 24 24 24 24 24 24
+ 24 24 24 24 24 24 24 24
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+ 24 24 24 24 24 24 24 24
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+ 24 24 24 24 24 24 24 24
+ 24 24 24 24 24 24 24 24
+ 24 24 24 24 24 24 24 24
+ 24 24 24 24 24 24 24 24
+ 24 24 24 24 24 24 24 24
+
+ 222 0 !NGRP
+ 0 0 0 5 0 0 7 0 0
+ 11 0 0 14 0 0 17 0 0
+ 19 0 0 22 0 0 24 0 0
+ 26 0 0 29 0 0 33 0 0
+ 35 0 0 38 0 0 42 0 0
+ 45 0 0 47 0 0 50 0 0
+ 52 0 0 54 0 0 57 0 0
+ 61 0 0 63 0 0 66 0 0
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+ 76 0 0 78 0 0 80 0 0
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+ 90 0 0 92 0 0 94 0 0
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+ 125 0 0 127 0 0 129 0 0
+ 132 0 0 135 0 0 140 0 0
+ 142 0 0 145 0 0 146 0 0
+ 148 0 0 151 0 0 153 0 0
+ 157 0 0 160 0 0 163 0 0
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+ 179 0 0 181 0 0 183 0 0
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+ 284 0 0 288 0 0 290 0 0
+ 293 0 0 295 0 0 297 0 0
+ 300 0 0 302 0 0 304 0 0
+ 307 0 0 309 0 0 312 0 0
+ 315 0 0 316 0 0 318 0 0
+ 321 0 0 325 0 0 328 0 0
+ 330 0 0 333 0 0 336 0 0
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+ 352 0 0 355 0 0 357 0 0
+ 360 0 0 362 0 0 365 0 0
+ 367 0 0 369 0 0 372 0 0
+ 374 0 0 378 0 0 381 0 0
+ 384 0 0 386 0 0 389 0 0
+ 390 0 0 392 0 0 395 0 0
+ 398 0 0 403 0 0 405 0 0
+ 408 0 0 410 0 0 414 0 0
+ 417 0 0 420 0 0 422 0 0
+ 425 0 0 426 0 0 428 0 0
+ 431 0 0 433 0 0 436 0 0
+ 437 0 0 439 0 0 442 0 0
+ 444 0 0 447 0 0 451 0 0
+ 454 0 0 456 0 0 459 0 0
+ 462 0 0 467 0 0 469 0 0
+ 472 0 0 475 0 0 477 0 0
+ 480 0 0 481 0 0 483 0 0
+ 486 0 0 487 0 0 491 0 0
+ 493 0 0 496 0 0 500 0 0
+ 502 0 0 505 0 0 507 0 0
+ 509 0 0 512 0 0 513 0 0
+ 516 0 0 518 0 0 521 0 0
+ 523 0 0 527 0 0 530 0 0
+ 533 0 0 535 0 0 538 0 0
+ 541 0 0 542 0 0 544 0 0
+ 547 0 0 549 0 0 551 0 0
+ 554 0 0 556 0 0 559 0 0
+ 561 0 0 564 0 0 565 0 0
diff --git a/debian/README.Debian b/debian/README.Debian
deleted file mode 100644
index fa06c9b..0000000
--- a/debian/README.Debian
+++ /dev/null
@@ -1,6 +0,0 @@
-solvate for Debian
-------------------
-
-<possible notes regarding this package - if none, delete this file>
-
- -- Steffen Moeller <moeller at debian.org> Fri, 28 Dec 2007 01:45:03 +0100
diff --git a/debian/README.source b/debian/README.source
deleted file mode 100644
index 023088c..0000000
--- a/debian/README.source
+++ /dev/null
@@ -1,17 +0,0 @@
-solvate for Debian
-------------------
-
-The original source file contained a file docu.ps that was obviously
-prepared from the HTML documentation that is provided. I refrained from
-transforming all the gifs to pngs.
-
-Steffen
-
- -- Steffen Moeller <moeller at debian.org> Fri, 28 Dec 2007 01:45:03 +0100
-
-
-The soure tarball was obtained from Webarchive at
-
- https://web.archive.org/web/20110110033608/http://www.mpibpc.mpg.de/home/grubmueller/downloads/files/solvate_1_0.tgz
-
- -- Andreas Tille <tille at debian.org> Thu, 28 Dec 2017 17:39:46 +0100
diff --git a/debian/changelog b/debian/changelog
deleted file mode 100644
index a539c85..0000000
--- a/debian/changelog
+++ /dev/null
@@ -1,16 +0,0 @@
-solvate (1.0-2) UNRELEASED; urgency=low
-
- [ David Paleino ]
- * Updated to Standards-Version 3.7.3 (no changes needed)
-
- [ Charles Plessy ]
- * Changed the doc-base section according to the new policy.
-
- -- Charles Plessy <charles-debian-nospam at plessy.org> Sat, 22 Mar 2008 11:32:31 +0900
-
-solvate (1.0-1) unstable; urgency=low
-
- * Initial release.
-
- -- Steffen Moeller <moeller at debian.org> Fri, 28 Dec 2007 01:45:03 +0100
-
diff --git a/debian/compat b/debian/compat
deleted file mode 100644
index 7ed6ff8..0000000
--- a/debian/compat
+++ /dev/null
@@ -1 +0,0 @@
-5
diff --git a/debian/control b/debian/control
deleted file mode 100644
index e168994..0000000
--- a/debian/control
+++ /dev/null
@@ -1,23 +0,0 @@
-Source: solvate
-Section: non-free/science
-Priority: optional
-Maintainer: Steffen Moeller <moeller at debian.org>
-Build-Depends: debhelper (>= 5)
-Standards-Version: 3.7.3
-Homepage: http://www.mpibpc.mpg.de/grubmueller/solvate
-
-Package: solvate
-Architecture: any
-Depends: ${shlibs:Depends}, ${misc:Depends}
-Description: sets water molecules around protein structures
- For molecular dynamics simulations it is sometimes appropriate
- not to model in the vacuum but to have the proteins surrounded
- by their solvent. This program computes the location of water
- molecules such that the resulting PDB files become suitable
- for further analyses.
-
-Package: solvate-doc
-Architecture: all
-Description: Documentation for solvate
- HTML documentation for solvate, the tool to prepare
- water cubes around proteins.
diff --git a/debian/copyright b/debian/copyright
deleted file mode 100644
index bec1665..0000000
--- a/debian/copyright
+++ /dev/null
@@ -1,68 +0,0 @@
-This package was debianized by Steffen Moeller <moeller at debian.org> on
-Fri, 28 Dec 2007 01:45:03 +0100.
-
-It was downloaded from http://www.mpibpc.mpg.de/groups/grubmueller/start/index.html
-
-Upstream Author:
-
- Helmut Grubmueller <hgrubmu at gwdg.de>
-
-Copyright:
-
- Helmut Grubmueller 1996
-
-License:
-
- General License Agreement and Lack of Warranty
-
- This software is distributed in the hope that it will be useful but
- without any warranty. The author does not accept responsibility to
- anyone for the consequences of using it or for whether it serves
- any particular purpose or works at all. No warranty is made about
- the software or its performance.
-
- Use and copying of this software and the preparation of derivative
- works based on this software are permitted, so long as the following
- conditions are met:
-
- The copyright notice and this entire notice are included intact and
- prominently carried on all copies and supporting documentation.
-
- No fees or compensation are charged for use, copies, or access to
- this software. You may charge a nominal distribution fee for the
- physical act of transferring a copy, but you may not charge for the
- program itself.
-
- If you modify this software, you must cause the modified file(s)
- to carry prominent notices describing the changes, who made the
- changes, and the date of those changes. Please do inform the author
- about major modifications.
-
- Any work distributed or published that in whole or in part contains
- or is a derivative of this software or any part thereof is subject
- to the terms of this agreement. The aggregation of another unrelated
- program with this software or its derivative on a volume of storage
- or distribution medium does not bring the other program under the
- scope of these terms.
-
- This software is made available as is, and is distributed without
- warranty of any kind, either expressed or implied. In no event
- will the author or his institutions be liable to you for damages,
- including lost profits, lost monies, or other special, incidental or
- consequential damages arising out of or in connection with the use
- or inability to use (including but not limited to loss of data or
- data being rendered inaccurate or losses sustained by third parties
- or a failure of the program to operate as documented) the program,
- even if you have been advised of the possibility of such damages, or
- for any claim by any other party, whether in an action of contract,
- negligence, or other tortuous action.
-
- SOLVATE is written by Helmut Grubmüller, Theoretical
- Biophysics Group, Institut für Medizinische Optik,
- Ludwig-Maximilians-Universität München, München, Germany. Copyright
- © 1996. All rights reserved.
-
-
-The Debian packaging is (C) 2007, Steffen Moeller <moeller at debian.org> and
-is licensed under the GPL, see `/usr/share/common-licenses/GPL'.
-
diff --git a/debian/manpages b/debian/manpages
deleted file mode 100644
index 131045e..0000000
--- a/debian/manpages
+++ /dev/null
@@ -1 +0,0 @@
-debian/solvate.1
diff --git a/debian/rules b/debian/rules
deleted file mode 100755
index bb56034..0000000
--- a/debian/rules
+++ /dev/null
@@ -1,83 +0,0 @@
-#!/usr/bin/make -f
-# -*- makefile -*-
-# Sample debian/rules that uses debhelper.
-#
-# This file was originally written by Joey Hess and Craig Small.
-# As a special exception, when this file is copied by dh-make into a
-# dh-make output file, you may use that output file without restriction.
-# This special exception was added by Craig Small in version 0.37 of dh-make.
-#
-# Modified to make a template file for a multi-binary package with separated
-# build-arch and build-indep targets by Bill Allombert 2001
-
-# Uncomment this to turn on verbose mode.
-#export DH_VERBOSE=1
-
-# This has to be exported to make some magic below work.
-export DH_OPTIONS
-
-CFLAGS=-O2
-
-#Architecture
-build: build-arch build-indep
-
-build-arch: build-arch-stamp
-build-arch-stamp:
- # equivalent to upstream's Makefiles
- gcc $(CFLAGS) -o solvate solvate.c -lm
- touch $@
-
-build-indep: build-indep-stamp
-build-indep-stamp:
- touch $@
-
-clean:
- dh_testdir
- dh_testroot
- rm -f build-arch-stamp build-indep-stamp configure-stamp
- dh_clean solvate
-
-install: install-indep install-arch
-install-indep:
- dh_testdir
- dh_testroot
- dh_clean -k -i
- dh_installdirs -i
- dh_install -i
- # in debian/solvate-doc.docs
- #cp *.pdb *.psf $(CURDIR)/debian/solvate/usr/share/doc/solvate-doc/
-
-install-arch:
- dh_testdir
- dh_testroot
- dh_clean -k -s
- dh_installdirs -s
- cp solvate $(CURDIR)/debian/solvate/usr/bin/
-
- dh_install -s
-
-binary-common:
- dh_testdir
- dh_testroot
- dh_installchangelogs
- dh_installdocs
- dh_installman
- dh_link
- dh_strip
- dh_compress
- dh_fixperms
- dh_makeshlibs
- dh_installdeb
- dh_shlibdeps
- dh_gencontrol
- dh_md5sums
- dh_builddeb
-
-binary-indep: build-indep install-indep
- $(MAKE) -f debian/rules DH_OPTIONS=-i binary-common
-
-binary-arch: build-arch install-arch
- $(MAKE) -f debian/rules DH_OPTIONS=-s binary-common
-
-binary: binary-arch binary-indep
-.PHONY: build clean binary-indep binary-arch binary install install-indep install-arch configure
diff --git a/debian/solvate-doc.dirs b/debian/solvate-doc.dirs
deleted file mode 100644
index a2926e0..0000000
--- a/debian/solvate-doc.dirs
+++ /dev/null
@@ -1 +0,0 @@
-usr/share/doc/solvate-doc/
diff --git a/debian/solvate-doc.doc-base b/debian/solvate-doc.doc-base
deleted file mode 100644
index 454f50f..0000000
--- a/debian/solvate-doc.doc-base
+++ /dev/null
@@ -1,9 +0,0 @@
-Document: solvate
-Title: Manual to Solvate
-Author: Helmut Grubmueller
-Abstract: Complete usage instructions for solvate
-Section: Science/Biology
-
-Format: HTML
-Index: /usr/share/doc/solvate/docu_html/index.html
-Files: /usr/share/doc/solvate/docu_html/*.html /usr/share/doc/solvate/docu_html/*.gif
diff --git a/debian/solvate-doc.docs b/debian/solvate-doc.docs
deleted file mode 100644
index 72bfa00..0000000
--- a/debian/solvate-doc.docs
+++ /dev/null
@@ -1,5 +0,0 @@
-docu_html
-bpti.pdb
-globh.pdb
-bpti.psf
-globh.psf
diff --git a/debian/solvate-doc.install b/debian/solvate-doc.install
deleted file mode 100644
index 299950c..0000000
--- a/debian/solvate-doc.install
+++ /dev/null
@@ -1,2 +0,0 @@
-#DOCS#
-
diff --git a/debian/solvate.1 b/debian/solvate.1
deleted file mode 100644
index be0f80c..0000000
--- a/debian/solvate.1
+++ /dev/null
@@ -1,82 +0,0 @@
-.\" Hey, EMACS: -*- nroff -*-
-.\" First parameter, NAME, should be all caps
-.\" Second parameter, SECTION, should be 1-8, maybe w/ subsection
-.\" other parameters are allowed: see man(7), man(1)
-.TH SOLVATE 1 "Dezember 28, 2007"
-.\" Please adjust this date whenever revising the manpage.
-.\"
-.\" Some roff macros, for reference:
-.\" .nh disable hyphenation
-.\" .hy enable hyphenation
-.\" .ad l left justify
-.\" .ad b justify to both left and right margins
-.\" .nf disable filling
-.\" .fi enable filling
-.\" .br insert line break
-.\" .sp <n> insert n+1 empty lines
-.\" for manpage-specific macros, see man(7)
-.SH NAME
-solvate \- surround protein with water molecules
-.SH SYNOPSIS
-.B solvate
-.RI [-t thick] [-r radius] [-n ngauss] [-ug] [-ub]
- [-s] [-v] [-bulk] [-w] [-ion] [-psf] [infile] outfile
-.SH DESCRIPTION
-SOLVATE prepares of a water shell around solutes.
-
-.B solvate
-command.
-.PP
-.\" TeX users may be more comfortable with the \fB<whatever>\fP and
-.\" \fI<whatever>\fP escape sequences to invode bold face and italics,
-\" respectively.
-.SH OPTIONS
-A summary of options is included below.
-.TP
-.B \-t thick
-minimum water shell thickness in Angstrom (default: 10.0)
-.TP
-.B \-r radius
-maximum boundary curvature radius in Angstrom (default: 100000.0)
-.TP
-.B \-n ngauss
-use ngauss gaussians to define solvant boundary (default: 1)
-.TP
-.B \-s
-write surface statistics to file surface_stat.
-.TP
-.B \-v
-write volume statistics to file volume_stat.
-.TP
-.B \-ug
-use gaussians from file gaussians (skip gaussian learning phase).
-.TP
-.B \-ub
-use boundary definition from file boundary (skip gaussian learning phase and boundary adjustment).
-.TP
-.B \-bulk
-output only bulk water (i.e., no buried water molecules)
-.TP
-.B \-w
-output only water molecules (i.e., not the solute)
-.TP
-.B \-ion
-add ions (na+/cl-) in isotonic/Debye-Hueckel concentration
-.TP
-.B \-psf
-output XPLOR-script mkpsf.inp for generating a psf-file
-.TP
-.RI infile
-pdb-file (no extension) of solute (if omitted, a water droplet is created)
-.TP
-.RI outfile
-pdb-file (no extension) of water shell
-
-.SH SEE ALSO
-
-.SH AUTHOR
-SOLVATE was written 1996 by Helmut Grubmueller
-
-.PP
-This manual page was written by Steffen Moeller <moeller at debian.org>,
-for the Debian project (but may be used by others).
diff --git a/debian/solvate.dirs b/debian/solvate.dirs
deleted file mode 100644
index e772481..0000000
--- a/debian/solvate.dirs
+++ /dev/null
@@ -1 +0,0 @@
-usr/bin
diff --git a/debian/source/format b/debian/source/format
deleted file mode 100644
index 163aaf8..0000000
--- a/debian/source/format
+++ /dev/null
@@ -1 +0,0 @@
-3.0 (quilt)
diff --git a/debian/watch b/debian/watch
deleted file mode 100644
index 4cabe3c..0000000
--- a/debian/watch
+++ /dev/null
@@ -1,2 +0,0 @@
-version=3
-http://www.mpibpc.mpg.de/groups/grubmueller/start/software/solvate/node2.html http://www.mpibpc.mpg.de/groups/grubmueller/start/software/solvate/solvate_(.*)\.tar\.Z
diff --git a/docu.ps b/docu.ps
new file mode 100644
index 0000000..3f15bbf
--- /dev/null
+++ b/docu.ps
@@ -0,0 +1,29930 @@
+%!PS-Adobe
+%%Creator: psmulti
+%%Pages: (atend)
+%%BoundingBox: 18 3 594 789%%EndComments
+%%BeginPrologue
+%%BeginDocument: /usr/local/lib/psmulti/format-standard.ps
+%!
+%%BeginDocument: psmulti-standard.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+
+% ************************************************************ %
+% SCCS: @(#)format-standard.ps 2.4 5/26/92
+% Description:
+% Basics include document for psmulti.
+%
+% History:
+% murray 7 Apr, 92: Created.
+% ************************************************************ %
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+100 dict dup /MultiDict exch def begin
+
+%%BeginDocument: /usr/local/lib/psmulti/param-util.ps
+%!
+%%BeginDocument: param-util.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+
+% ************************************************************ %
+% SCCS: @(#)param-util.ps 2.6 5/26/92
+% Description: Utilities for supporting a Parameters Dictionary
+% Parameters are first checked for in ParamsDict and
+% then in DefaultsDict.
+% There are routines to store protected parameters onto
+% the stack prior to a restore and load them back after the
+% restore.
+% ************************************************************ %
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+/ParamsDict 100 dict def
+/DefltsDict 100 dict def
+
+/PutParam %=> /label value |-> -
+ { 0 3 1 roll put }
+ dup 0 ParamsDict put
+bind def
+
+% Only Put Parameter if Not already defined %
+/CondPutParam %=> /label value |-> -
+ { 0
+ 3 -1 roll 2 copy known
+ { pop pop pop }
+ { 3 -1 roll put }
+ ifelse
+ }
+ dup 0 ParamsDict put
+ bind
+def
+
+% Set Default and if Param value not set then set it too %
+% Remember if the object is an array a new unique copy should
+% be made to put in the param's dict.
+
+/PutDefault %=> /label value |-> -
+ { 0 2 index 2 index put
+ dup type /arraytype eq
+ { aload length array astore }
+ if
+ CondPutParam
+ }
+ dup 0 DefltsDict put
+ bind
+def
+
+/CondPutDefault % => /label value |-> -
+ { 0 dup 3 index known
+ { pop }
+ { 2 index 2 index put }
+ ifelse
+ dup type /arraytype eq
+ { aload length array astore }
+ if
+ CondPutParam
+ }
+ dup 0 DefltsDict put
+ bind
+def
+
+/GetDefault
+ { 0
+ exch dup type /arraytype eq
+ { { 2 copy known
+ { 1 index exch get exch }
+ { pop /undefined exch }
+ ifelse
+ }
+ forall
+ pop
+ }
+ { 2 copy known
+ { get }
+ { pop pop /undefined }
+ ifelse
+ }
+ ifelse
+ }
+ dup 0 DefltsDict put
+ bind
+def
+
+/GetParam %=> /label || [ /label ... ] |->
+ % param_val || default_val || /undefined
+ { 0
+ exch dup type /arraytype eq
+ {
+ { 2 copy known
+ { 1 index exch get exch }
+ { dup GetDefault
+ dup type /arraytype eq
+ { astore length array aload }
+ if
+ 3 copy put
+ exch pop exch
+ }
+ ifelse
+ }
+ forall
+ pop
+ }
+ { 2 copy known
+ { get }
+ { dup GetDefault
+ dup type /arraytype eq
+ { astore length array aload }
+ if
+ 3 1 roll 2 index put
+ }
+ ifelse
+ }
+ ifelse
+ }
+ dup 0 ParamsDict put
+ bind
+def
+
+% LoadParam: Routine to load a list of Parameters into MultiParam
+% If value is /Default use value stored in DefaultParam to
+% set entry in MultiParam. Parameters which are already defined as
+% arrays will unless the new value is also an array
+% read the corresponding number of entries of the stack.
+
+/LoadParam % => /StartParam value /label ... /EndParam |-> -
+ {
+ dup /EndParam eq
+ { pop
+ {
+ dup /StartParam eq { pop exit } if
+
+ 1 index /Default eq
+ { exch pop dup GetDefault
+ dup type /arraytype eq
+ { aload length 1 add -1 roll }
+ { exch }
+ ifelse
+ }
+ if
+
+ 1 index type /arraytype eq
+ { exch PutParam }
+ {
+ dup GetParam type /arraytype eq
+ { GetParam astore pop }
+ { exch PutParam }
+ ifelse
+ }
+ ifelse
+ }
+ loop
+ }
+ if
+ }
+def
+
+% ============================================================ %
+% Routines To Help Protect Particular Parameters by
+% by pushing on and popping off the stack, e.g.
+% /prestore { 1 ProtectToStack restore StackToProtected } def
+% ============================================================ %
+
+% Record a Variable as being Protected %
+
+/ProtectParam % => label |-> -
+ { /Protected GetParam /undefined eq
+ { /Protected [] PutParam }
+ if
+
+ dup type /arraytype eq
+ { aload length
+ /Protected GetParam aload length
+ dup 2 add -1 roll add
+ }
+ { /Protected GetParam aload
+ length 1 add
+ }
+ ifelse
+
+ array astore /Protected exch PutParam
+ }
+def
+
+% Put the values of the Protected variables on the stack in reverse order
+% keeping the top N entries of the stack on top
+
+/ProtectedToStack %=> V1 V2 ... Vn N [Array] |-> [Protected] V1 V2 ... Vn
+ {
+ % Either take array of stack or get default %
+ dup type /arraytype eq
+ { exch 1 add exch }
+ { 1 add /Protected GetParam
+ dup /undefined eq { pop [] } if
+ }
+ ifelse
+
+ % Now Process Each Element of Array %
+ {
+ GetParam
+ dup type
+ /arraytype eq
+ { aload length /arraytype
+ 1 index 2 add dup 1 add 1 roll
+ 1 index 3 add index 2 index add 3 add
+ 2 index 2 add roll add
+ }
+ { 1 index 1 add 1 roll 1 add }
+ ifelse
+ } forall
+ pop
+ }
+ bind
+def
+
+/StackToProtected %=> [Protected Values] |-> -
+ {
+ % Either take array of stack or get default %
+ dup type /arraytype eq not
+ { /Protected GetParam
+ dup /undefined eq { pop [] } if
+ }
+ if
+
+ % Now Process Each Element of array %
+ {
+ 1 index /arraytype eq
+ { % See If we can use the current array object %
+ exch pop dup GetParam
+ dup type /arraytype eq
+ { dup length 3 index eq }
+ { false }
+ ifelse
+ % Can use current array object %
+ { 3 1 roll pop pop astore pop }
+ % Else have to create a new one %
+ { pop 1 index 2 add 1 roll
+ array astore PutParam
+ }
+ ifelse
+ }
+
+ % Else simply put the stored value back in the dict %
+ { exch PutParam }
+ ifelse
+
+ }
+ forall
+ }
+ bind
+def
+
+%%EndDocument
+
+%%EndDocument
+%%BeginDocument: /usr/local/lib/psmulti/bbox-util.ps
+%!
+%%BeginDocument: bbox-util.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+
+% ************************************************************ %
+% SCCS: @(#)bbox-util.ps 2.6 5/26/92
+% Description: Bounding Box Utilities
+% ************************************************************ %
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+/BBoxMargin %=> ([bbox] || llx lly trx try) xmargin ymargin
+ {
+ 2 index type /arraytype eq dup 4 1 roll
+ { 3 index aload pop }
+ { 7 3 roll }
+ ifelse
+
+ 4 index add 4 1 roll
+ 5 index add 4 1 roll
+ 4 index sub 4 1 roll
+ 5 index sub 4 1 roll
+
+ 6 index
+ { 7 index astore pop pop pop pop }
+ { 7 -3 roll pop pop pop }
+ ifelse
+
+ }
+ bind
+def
+
+/BBoxPath %=> ([bbox] || blx bly trx try )
+ {
+ dup type /arraytype eq
+ { aload pop }
+ if
+ 3 index 3 index moveto 3 index 1 index lineto
+ 1 index 1 index lineto 1 index 3 index lineto
+ closepath
+ pop pop pop pop
+ }
+ bind
+def
+
+/BBoxRPath % => [ llx lly urx ury || BBox ] Rad => -
+ { 0
+ begin
+
+ /rad exch def
+
+ dup type /arraytype eq
+ { aload pop }
+ if
+
+ /ury exch def /urx exch def /lly exch def /llx exch def
+ /midx llx urx add 2 div def
+ /midy lly ury add 2 div def
+
+ llx midy moveto
+ llx ury midx ury rad arcto pop pop pop pop
+
+ midx ury lineto
+ urx ury urx midy rad arcto pop pop pop pop
+
+ urx midy lineto
+ urx lly midx lly rad arcto pop pop pop pop
+
+ midx lly lineto
+ llx lly llx midy rad arcto pop pop pop pop
+
+ closepath
+ end
+ }
+ dup 0 10 dict put
+ bind
+def
+
+/BBoxCombine
+ { 0 1 2 begin /BBox1 exch def /BBox2 exch def
+ dup type /arraytype eq
+ { /BBox2 exch def }
+ { BBox2 astore pop }
+ ifelse
+ dup type /arraytype eq
+ { /BBox1 exch def }
+ { BBox1 astore pop }
+ ifelse
+
+ BBox1 0 get BBox2 0 get
+ 2 copy lt
+ { pop /llx exch def }
+ { /llx exch def pop }
+ ifelse
+
+ BBox1 1 get BBox2 1 get
+ 2 copy lt
+ { pop /lly exch def }
+ { /lly exch def pop }
+ ifelse
+
+ BBox1 2 get BBox2 2 get
+ 2 copy gt
+ { pop /urx exch def }
+ { /urx exch def pop }
+ ifelse
+
+
+ BBox1 3 get BBox2 3 get
+ 2 copy gt
+ { pop /ury exch def }
+ { /ury exch def pop }
+ ifelse
+
+ llx lly urx ury
+ end
+ }
+ dup 0 4 array put
+ dup 1 4 array put
+ dup 2 10 dict put
+def
+
+/BBoxTransform %=> bbox TM |-> tbbox
+ { 0 1 begin
+ /BBox exch def
+
+ /TM exch def
+
+ dup type /arraytype eq
+ { /BBox exch def /DumpArray false def }
+ { BBox astore pop /DumpArray true def }
+ ifelse
+
+ BBox dup 0 get exch 1 get
+ BBox dup 2 get exch 3 get
+ BBox dup 0 get exch 3 get
+ BBox dup 2 get exch 1 get
+
+ 4 { TM transform 8 2 roll } repeat
+ 2 copy BBox astore pop
+
+ 3 {
+ 1 {
+ dup BBox 1 get lt
+ { BBox 1 3 -1 roll put exit } if
+
+ dup BBox 3 get gt
+ { BBox 3 3 -1 roll put exit } if
+
+ pop
+ }
+ repeat
+
+ 1 {
+ dup BBox 0 get lt
+ { BBox 0 3 -1 roll put exit } if
+
+ dup BBox 2 get gt
+ { BBox 2 3 -1 roll put exit } if
+
+ pop
+ }
+ repeat
+ }
+ repeat
+
+ BBox DumpArray { aload pop } if
+ end
+ }
+ dup 0 4 array put
+ dup 1 5 dict put
+ bind
+def
+
+/BBoxTranslate %=> bbox tx ty |-> bbox
+ { 0 1 begin /BBox exch def
+
+ 2 index type /arraytype eq
+ { 3 2 roll /BBox exch def /DumpArray false def }
+ { 6 2 roll BBox astore pop /DumpArray true def}
+ ifelse
+
+ BBox 1 2 copy get 3 index add put
+ BBox 3 2 copy get 4 -1 roll add put
+
+ BBox 0 2 copy get 3 index add put
+ BBox 2 2 copy get 4 -1 roll add put
+
+ BBox DumpArray { aload pop } if
+ end
+ }
+ dup 0 4 array put
+ dup 1 5 dict put
+ bind
+def
+
+/BBoxScale %=> bbox sx sy |-> bbox
+ { 0 1 begin /BBox exch def
+
+ 2 index type /arraytype eq
+ { 3 2 roll /BBox exch def /DumpArray false def }
+ { 6 2 roll BBox astore pop /DumpArray true def}
+ ifelse
+
+ BBox 1 2 copy get 3 index mul put
+ BBox 3 2 copy get 4 -1 roll mul put
+
+ BBox 0 2 copy get 3 index mul put
+ BBox 2 2 copy get 4 -1 roll mul put
+
+ BBox DumpArray { aload pop } if
+ end
+ }
+ dup 0 4 array put
+ dup 1 5 dict put
+ bind
+def
+
+/BBoxRotate %=> bbox angle |-> bbox
+ { 0 rotate BBoxTransform }
+ dup 0 matrix put
+ bind
+def
+
+/BBoxFit % => ImageBBox FitBBox rotate [Optional TM] |-> [Optional TM]
+ { 0 1 2 3 4
+ begin
+ /ImageBBox exch def
+ /FitBBox exch def
+ /TmpTM exch def
+ /TM exch def
+
+ /ConcatTM true def
+
+ /Rotate 0 def
+
+ /ScaleX /InRatio def
+ /ScaleY /InRatio def
+
+ /JustifyX /Center def
+ /JustifyY /Center def
+
+ % -------------------------------------------------- %
+ % Process Optional Arguments
+ % -------------------------------------------------- %
+
+ dup type /arraytype eq
+ { dup length 6 eq { /TM exch def /ConcatTM false def } if }
+ if
+
+ % Simulate A Case Block use a single repeat block ! %
+ {
+ 1 {
+ dup /TM eq
+ { exch def /ConcatTM false def
+ exit
+ } if
+
+ dup /Rotate eq
+ { exch def exit } if
+
+ % --------------- Scaling Options ------------------ %
+ dup /Scale eq
+ { pop /ScaleY exch def /ScaleX exch def
+ exit
+ } if
+
+ dup /MaxXY eq
+ { pop /ScaleX /Max def /ScaleY /Max def exit } if
+ dup /MaxPect eq
+ { pop /ScaleX /Ratio def /ScaleY /Ratio def exit } if
+ dup /MaxX eq
+ { pop /ScaleX /Max def exit } if
+ dup /MaxY eq
+ { pop /ScaleY /Max def exit } if
+
+ % --------------- Translation Options ------------------- %
+ dup /Justify eq
+ { pop /JustifyY exch def /JustifyX exch def
+ exit
+ } if
+
+ dup /CenterX eq
+ { pop /JustifyX /Center def exit } if
+ dup /Left eq
+ { /JustifyX exch def exit } if
+ dup /Right eq
+ { /JustifyX exch def exit } if
+
+ dup /CenterY eq
+ { pop /JustifyY /Center def exit } if
+ dup /Top eq
+ { /JustifyY exch def exit } if
+ dup /Bottom eq
+ { /JustifyY exch def exit } if
+
+ % ----------- Default: Indicate End of Options ------------- %
+ /ExitCase exit
+ }
+ repeat
+ dup /ExitCase eq { pop exit } if
+ }
+ loop
+
+ % Save the Page Bounding Box into local Variable %
+ dup type /arraytype eq
+ { /FitBBox exch def }
+ { FitBBox astore pop }
+ ifelse
+
+ % Save the Image Bounding Box into local Variable %
+ dup type /arraytype eq
+ { /ImageBBox exch def }
+ { ImageBBox astore pop }
+ ifelse
+
+ % Initialise The Transformation matrix %
+ TM identmatrix pop
+
+ % -------------------------------------------------- %
+ % Apply the stated rotation to the BBox
+ % -------------------------------------------------- %
+
+ Rotate dup
+ TmpTM rotate TM dup concatmatrix pop
+ ImageBBox exch BBoxRotate pop
+
+ % -------------------------------------------------- %
+ % Work Out Scaling
+ % -------------------------------------------------- %
+
+ % ScaleX %
+ ScaleX type /nametype eq
+ { ScaleX /Max eq
+ { FitBBox dup 2 get exch 0 get sub
+ ImageBBox dup 2 get exch 0 get sub
+ div
+ }
+ { 0 }
+ ifelse
+ /ScaleX exch def
+ }
+ if
+
+ % ScaleY %
+ ScaleY type /nametype eq
+ { ScaleY /Max eq
+ { FitBBox dup 3 get exch 1 get sub
+ ImageBBox dup 3 get exch 1 get sub
+ div
+ }
+ { ScaleX }
+ ifelse
+ /ScaleY exch def
+ }
+ if
+
+ % If both are zero select max aspect %
+ ScaleX 0 eq ScaleY 0 eq and
+ {
+ FitBBox dup 2 get exch 0 get sub
+ ImageBBox dup 2 get exch 0 get sub
+ div
+
+ FitBBox dup 3 get exch 1 get sub
+ ImageBBox dup 3 get exch 1 get sub
+ div
+
+ 2 copy le { pop } { exch pop } ifelse
+ /ScaleX 1 index def /ScaleY exch def
+ }
+ if
+
+ % If Either Remain Zero Equate with other %
+
+ ScaleX 0 eq
+ { /ScaleX ScaleY def }
+ if
+
+ ScaleY 0 eq
+ { /ScaleY ScaleX def }
+ if
+
+ % Now Create This Transformation Matrix and Transform BBox %
+ ScaleX ScaleY 2 copy
+ TmpTM scale TM exch 1 index concatmatrix pop
+ ImageBBox 3 1 roll BBoxScale pop
+
+ % ------------------------------------------------------ %
+ % Justify The Resulting Bounding Box
+ % ------------------------------------------------------ %
+ 1 {
+ JustifyX /Center eq
+ {
+ FitBBox dup 0 get exch 2 get add
+ ImageBBox dup 0 get exch 2 get add
+ sub 2 div exit
+ }
+ if
+
+ JustifyX /Left eq
+ { FitBBox 0 get ImageBBox 0 get sub exit } if
+
+ JustifyX /Right eq
+ { FitBBox 2 get ImageBBox 2 get sub exit } if
+
+ FitBBox 2 get ImageBBox 2 get sub 1 JustifyX add mul
+ FitBBox 0 get ImageBBox 0 get sub 1 JustifyX sub mul
+ add 2 div
+ }
+ repeat
+ /JustifyX exch def
+
+ 1 {
+ JustifyY /Center eq
+ {
+ FitBBox dup 1 get exch 3 get add
+ ImageBBox dup 1 get exch 3 get add
+ sub 2 div exit
+ }
+ if
+
+ JustifyY /Bottom eq
+ { FitBBox 1 get ImageBBox 1 get sub exit } if
+
+ JustifyY /Top eq
+ { FitBBox 3 get ImageBBox 3 get sub exit } if
+
+ FitBBox 3 get ImageBBox 3 get sub 1 JustifyY add mul
+ FitBBox 1 get ImageBBox 1 get sub 1 JustifyY sub mul
+ add 2 div
+ }
+ repeat
+ /JustifyY exch def
+
+ % Translation must be pre-concated before rotation and scaling ! %
+ JustifyX JustifyY 2 copy
+ TmpTM translate TM exch 1 index concatmatrix pop
+ ImageBBox 3 1 roll BBoxTranslate pop
+
+ % Either leave the result on the stack or concat it with
+ % the current matrix
+
+ TM ConcatTM { concat } if
+
+ end
+ }
+ dup 0 matrix put
+ dup 1 matrix put
+ dup 2 4 array put
+ dup 3 4 array put
+ dup 4 20 dict put
+ bind
+def
+
+
+%%EndDocument
+%%EndDocument
+%%BeginDocument: /usr/local/lib/psmulti/tilebox.ps
+%!
+%%BeginDocumnet: tilebox.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+% ************************************************************ %
+% SCCS: @(#)tilebox.ps 2.5 5/26/92
+% Description:
+% Calculate the LPageBBox to place page /PageNo appropriately
+% on a Columns x Rows grid of the TileBBox.
+%
+% History
+% murray - 23 Mar, 92: created.
+% ************************************************************ %
+
+/TileBox % => [ BBox ] Rows Columns PageNo [Optionals] |-> [ BBox ]
+ { 0 1 begin /TileBBox exch def
+
+ % Optional Arguments %
+ /RowMajor true def
+ /LtoR true def
+ /TtoB true def
+ { 1
+ {
+ dup /RowMajor eq
+ { exch def exit }
+ if
+ dup /TtoB eq
+ { exch def exit }
+ if
+ dup /LtoR eq
+ { exch def exit }
+ if
+
+ /Exit
+ }
+ repeat
+ dup /Exit eq { pop exit } if
+ }
+ loop
+
+ % Read Fixed Argument %
+ /PageNo exch def
+ /Columns exch def
+ /Rows exch def
+
+ dup type /arraytype eq
+ { /TileBBox exch def }
+ { TileBBox astore pop }
+ ifelse
+
+ % Work Out col/Columns & row/Rows %
+ PageNo Columns Rows mul dup 3 1 roll mod
+ dup 0 eq
+ { pop }
+ { exch pop }
+ ifelse
+
+ 1 sub RowMajor
+ {
+ Columns
+ 1 index 1 index mod %column
+ 3 1 roll idiv % row
+ }
+ {
+ Rows
+ 1 index 1 index idiv % column
+ 3 1 roll mod % row
+ }
+ ifelse
+
+ % Modify for 'right ot left' or 'top to bottom' ordering %
+ LtoR not
+ { Columns 3 -1 roll sub 1 sub exch }
+ if
+
+ TtoB
+ { Rows exch sub 1 sub }
+ if
+
+ % Work Out The BBox the next Page Has to Fit In %
+ TileBBox
+
+ % => col row [left btm right top ] w h
+ dup dup 2 get exch 0 get sub Columns div
+ 1 index dup 3 get exch 1 get sub Rows div
+
+ 1 index 5 index mul 3 index 0 get add 6 1 roll
+ 0 index 4 index mul 3 index 1 get add 6 1 roll
+ 1 index 5 index 1 add mul 3 index 0 get add 6 1 roll
+ 0 index 4 index 1 add mul 3 index 1 get add 6 1 roll
+ pop pop pop pop pop
+
+ end
+ }
+ dup 0 4 array put
+ dup 1 10 dict put
+ bind
+def
+
+%%EndDocument
+%%EndDocument
+%%BeginDocument: /usr/local/lib/psmulti/psmulti-tm.ps
+%!
+%%BeginDocument: psmulti-tm.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+
+% ************************************************************ %
+% SCCS: @(#)psmulti-tm.ps 2.6 5/26/92
+% Description: Basic Routines for setting up multi TM, and
+% switching between mulit TM and Normal TM.
+%
+% History:
+% murray 23 Mar, 92: created
+% ************************************************************ %
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+
+matrix currentmatrix dup /InitialTM exch CondPutDefault
+matrix invertmatrix /InitialTMInv exch CondPutDefault
+
+matrix currentmatrix dup /MultiTM exch CondPutDefault
+matrix invertmatrix /MultiTMInv exch CondPutDefault
+
+[ /MultiTM /MultiTMInv ] ProtectParam
+
+/FullPageToMultiTM % (CTM=T.D) . D-1. M . D => T.M.D
+ { 0
+ currentmatrix
+ /InitialTMInv GetParam 1 index concatmatrix
+ /MultiTM GetParam 1 index concatmatrix
+ /InitialTM GetParam 1 index concatmatrix
+ setmatrix
+ }
+ dup 0 matrix put
+def
+
+
+/MultiToFullPageTM % (CTM=T.M.D) . D-1 . M-1 . D => T.D
+ { 0
+ currentmatrix
+ /InitialTMInv GetParam 1 index concatmatrix
+ /MultiTMInv GetParam 1 index concatmatrix
+ /InitialTM GetParam 1 index concatmatrix
+ setmatrix
+ }
+ dup 0 matrix put
+def
+
+/InitMulti %=> - || [TM] |-> -
+ {
+ dup type /arraytype eq
+ { aload pop /MultiTM GetParam astore }
+ { /MultiTM GetParam }
+ ifelse
+
+ dup /MultiTMInv GetParam invertmatrix pop
+ /InitialTM GetParam setmatrix concat
+ } def
+
+%%EndDocument
+
+
+
+
+
+
+
+
+%%EndDocument
+%%BeginDocument: /usr/local/lib/psmulti/border-shadow.ps
+%!
+%%BeginDocument: psmulti-shadow.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+
+% ************************************************************ %
+% SCCS: @(#)border-shadow.ps 2.5 5/26/92
+% Description: Postscript for basic n-up printing. Each logical
+% page is printed with a border round the image bounding box
+% and a border round the Logical page bounding box
+% History:
+% murray - 23 Mar, 92: Created
+% ************************************************************ %
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+
+/DrawBorder
+ { 0 begin
+
+ % Calculate The Margin in Image Coor's %
+
+ [ /MarginX /MultiTM ] GetParam 0 exch idtransform
+ dup mul exch dup mul add sqrt
+ /xmargin exch def
+
+ [ /MarginY /MultiTM ] GetParam 0 3 1 roll idtransform
+ dup mul exch dup mul add sqrt
+ /ymargin exch def
+
+ % Create The Shadow %
+ gsave
+ % Create A clippath enclosing margin %
+ newpath
+ /LPageBBox GetParam BBoxPath
+ /MultiTM GetParam concat
+ /ImageBBox GetParam aload pop
+ xmargin 0.2 mul ymargin 0.2 mul
+ BBoxMargin BBoxPath
+ eoclip
+
+ % Now Draw a Translated ImageBBox in this cliiped area %
+ newpath
+ xmargin -0.75 mul ymargin -0.75 mul translate
+ /ImageBBox GetParam BBoxPath
+ 0.75 setgray fill
+ grestore
+
+ % Now Draw a border round the page %
+ gsave
+ newpath
+ /MultiTM GetParam concat
+ /ImageBBox GetParam aload pop
+ xmargin 0.1 mul ymargin 0.1 mul
+ BBoxMargin BBoxPath
+ xmargin ymargin add 2 div 0.1 mul setlinewidth
+ 0 setgray
+ stroke
+ grestore
+
+ end
+ }
+ dup 0 5 dict put
+def
+
+%%EndDocument
+%%EndDocument
+
+% Make Sure Some Procedure is defined for DrawBorder %
+currentdict /DrawBorder known not
+ { /DrawBorder {} exch def }
+if
+
+% ------------------------------------------------------------ %
+% Declare Parameters
+% ------------------------------------------------------------ %
+
+gsave newpath clippath pathbbox grestore
+4 array astore
+
+/FPageBBox 1 index aload pop 4 array astore CondPutDefault
+/ImageBBox 1 index aload pop 4 array astore CondPutDefault
+/LPageBBox 1 index aload pop 4 array astore CondPutDefault
+/FitBBox 1 index aload pop 4 array astore CondPutDefault
+pop
+
+mark
+/Rows 2
+/Columns 1
+/Rotate -90
+/Page# 1
+/RowMajor true
+/LtoR true
+/TtoB true
+/MarginX 5
+/MarginY 5
+/ScaleX /Ratio
+/ScaleY /Ratio
+/JustX /Center
+/JustY /Center
+/NoDecor false
+/PagePending false
+/EPSDoc false
+ { dup type /marktype eq
+ { pop exit }
+ { CondPutDefault }
+ ifelse
+ }
+loop
+
+% Protect those Parameters Which We Expect to change from Page to Page %
+[ /LPageBBox /FitBBox /Page# /PagePending ] ProtectParam
+
+/StartPage
+ {
+ % First Copy The ImageBBox into the FitBBox which will hold the
+ % Transformed BBox on return
+
+ /ImageBBox GetParam aload pop
+ /FitBBox GetParam astore
+
+ % Now Work the Size of the Logical Page the the Image Must Fit %
+
+ [ /FPageBBox /Rows /Columns /Page# ] GetParam
+ /RowMajor dup GetParam exch
+ /LtoR dup GetParam exch
+ /TtoB dup GetParam exch
+ TileBox
+ 4 copy /LPageBBox GetParam astore pop
+
+ % Apply a Margin to This %
+ [ /MarginX /MarginY ] GetParam
+ -1 mul exch -1 mul exch
+ BBoxMargin
+
+ % Load Down the Other Parameters for BBoxFit %
+ /Rotate GetParam /Rotate
+ [ /ScaleX /ScaleY ] GetParam /Scale
+ [ /JustX /JustY ] GetParam /Justify
+ /MultiTM GetParam
+ BBoxFit
+
+ % Initialise the Multi Transformation Matrices from this %
+ InitMulti
+ }
+def
+
+/EndPage
+ {
+ % Draw The Ecosse Border %
+ /NoDecor GetParam not
+ {
+ gsave
+ initgraphics
+ DrawBorder
+ grestore
+ }
+ if
+
+ % Check If Filled Page %
+ /Page# GetParam dup
+ /Columns GetParam
+ /Rows GetParam mul mod
+ 0 eq
+ { showpage
+ /PagePending false PutParam
+ }
+ {
+ /PagePending true PutParam
+ }
+ ifelse
+
+ 1 add /Page# exch PutParam
+ }
+def
+
+
+end
+
+% :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: %
+% End of Definitions in MultiDict
+% :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: %
+
+%%BeginDocument: /usr/local/lib/psmulti/psmulti-wrapops.ps
+%!
+%%BeginDocument: psmulti-wrapops.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+
+% ************************************************************ %
+% SCCS: @(#)psmulti-wrapops.ps 2.6 5/26/92
+% Description: Standard Wrapping of operators for psmulti to
+% be effective.
+%
+% History:
+% murray - 23 Mar, 92: Created.
+% ************************************************************ %
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+% ============================================================ %
+% Bind any operators involved in saving/restoring
+% the transformation matrix, and in printing pages.
+% ============================================================ %
+
+/MultiDict where
+ { pop MultiDict begin }
+ { 200 dict dup /MultiDict exch def begin }
+ifelse
+
+%%BeginDocument: /usr/local/lib/psmulti/wrap-ops.ps
+%!
+%%BeginDocument: wrap-ops.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+% ************************************************************ %
+% SCCS; @(#)wrap-ops.ps 2.5 5/26/92
+% Description: Utilitity to wrap a new procedure around a
+% currently defined one.
+%
+% History:
+% murray - 23 Mar, 92: created.
+% ************************************************************ %
+
+/WrapOp % => dict op {proc}
+ { 0 currentdict exch begin
+ /cdict exch def
+ /proc exch def
+ /opname exch def
+ /wdict exch def
+
+ % ------------------------------------------- %
+ % If opname is an operator or null then it must be bound as
+ % a procedure so that it can be stored in wdict.
+ % ------------------------------------------- %
+
+ opname where
+ { pop
+ opname load type /operatortype eq
+ { 1 array cvx dup 0 opname cvx put bind
+ cdict opname 3 -1 roll put
+ }
+ if
+ }
+ { cdict opname {} put }
+ ifelse
+
+ % ----------------------------------------------------- %
+ % Store the current definition of opname in wdict
+ % ----------------------------------------------------- %
+ wdict opname dup load put
+
+ % ------------------------------------------------ %
+ % Now create an executable array incorporating
+ % the overlay code.
+ % ------------------------------------------------ %
+
+ 5 array cvx % => dict op {proc} A A 3
+ dup 0 opname put % A[0] = `op'
+ dup 1 wdict put % A[1] = dict
+ dup 2 /begin cvx put % A[2] = begin*
+ dup 3 currentdict /proc get put % A[3] = {proc}
+ dup 4 /exec cvx put % A[4] = exec*
+
+ % Put This into the Target Dictionary %
+ cdict opname 3 -1 roll put
+
+
+ % --------------------------------------------------- %
+ % Now add the wrapped operator to the list already
+ % recorded
+ % --------------------------------------------------- %
+
+ wdict /WrappedOperators 2 copy known
+ { 2 copy get aload length 1 add array }
+ { 1 array }
+ ifelse
+
+ opname exch astore put
+
+ end
+ }
+ dup 0 5 dict put
+def
+
+% Routine To Undo Effect of Wrapping Code %
+% Wrapped code is saved in wrappers dictionary %
+
+/UndoWrap % => dict [ Label || Array ] |-> -
+ { 0 currentdict exch begin
+ /cdict exch def
+
+ 1 {
+ dup type /dicttype eq
+ { dup /WrappedOperators 2 copy known
+ { get } { pop exit }
+ ifelse
+ }
+ if
+
+ dup type /arraytype eq
+ { /wdict 3 -1 roll def
+ { /opname exch def
+ wdict opname get
+ wdict opname dup load put
+ cdict opname 3 -1 roll put
+ }
+ forall
+ }
+ { /opname exch def
+ /wdict exch def
+ wdict opname get
+ wdict opname dup load put
+ cdict opname 3 -1 roll put
+ }
+ ifelse
+ }
+ repeat
+
+ end
+ }
+ dup 0 5 dict put
+def
+
+%%EndDocument
+%%EndDocument
+%%BeginDocument: /usr/local/lib/psmulti/gstate-util.ps
+%!
+%%BeginDocument: gstate-util.ps
+%%Creator: D.Murray.Laing
+%%EndComments
+
+% ************************************************************ %
+% SCCS: @(#)gstate-util.ps 2.4 5/26/92
+% Description: utilities to store and transform the graphics
+% state.
+% History:
+% murray - 23 Mar, 92: created.
+% ************************************************************ %
+% ##################################################################### %
+% (C) 1992 D Murray Laing, D.M.Laing at uk.ac.edinburgh
+% c/o Department of Chemical Engineering,
+% University of Edinburgh,
+% Edinburgh,
+% Scotland
+%
+% This program is free software; you can redistribute it and/or modify
+% it under the terms of the GNU General Public License version 2 as
+% published by the Free Software Foundation.
+%
+% This program is distributed in the hope that it will be useful,
+% but WITHOUT ANY WARRANTY; without even the implied warranty of
+% MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
+% GNU General Public License for more details.
+%
+% You should have received a copy of the GNU General Public License
+% along with this program; if not, write to the Free Software
+% Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
+% ###################################################################### %
+
+
+% ------------------------------------------------------------ %
+% Routines for transforming the current path
+% ------------------------------------------------------------ %
+
+/path-transform
+ {
+ {
+ mark
+ { newpath }
+ { counttomark 1 add index transform
+ counttomark 2 roll exec /moveto load }
+ { counttomark 1 add index transform
+ counttomark 2 roll exec /lineto load }
+ { counttomark 1 add index
+ 7 1 roll
+ 6 index transform 6 2 roll
+ 6 index transform 6 2 roll
+ 6 index transform 6 2 roll
+ 7 -1 roll pop
+ counttomark 6 roll exec /curveto load
+ }
+ { exec /closepath load }
+ pathforall
+ exec pop
+ }
+ stopped
+ {
+ $error /errorname get /invalidaccess eq
+ {
+ cleartomark
+ $error /newerror false put
+ (%%Warning%% charpath in path - path nulled) =
+ {currentpoint}
+ stopped
+ { $error /newerror false put newpath }
+ { 2 index transform newpath moveto}
+ ifelse
+ }
+ { stop }
+ ifelse
+ }
+ if
+ pop
+ } def
+
+/clippath-transform %=> [TM]
+ {
+ {
+ newpath clippath
+ mark
+ { initclip newpath }
+ { counttomark 1 add index transform
+ counttomark 2 roll exec /moveto load }
+ { counttomark 1 add index transform
+ counttomark 2 roll exec /lineto load }
+ { counttomark 1 add index
+ 7 1 roll
+ 6 index transform 6 2 roll
+ 6 index transform 6 2 roll
+ 6 index transform 6 2 roll
+ 7 -1 roll pop
+ counttomark 6 roll exec /curveto load
+ }
+ { exec /closepath load }
+ pathforall
+ exec clip pop
+ }
+ stopped
+ {
+ $error /errorname get /invalidaccess eq
+ {
+ cleartomark
+ $error /newerror false put
+ (%%Warning%% charpath in clippath clippath reset) =
+ initclip
+ }
+ { stop }
+ ifelse
+ }
+ if
+ pop
+ newpath
+ } def
+
+% Routine to produce a Procedure that will render the current path %
+/path-to-proc
+ {
+ {
+ [
+ /newpath cvx
+ { 2 index /moveto cvx eq
+ { 5 2 roll 3 1 roll pop pop }
+ { /moveto cvx }
+ ifelse
+ }
+ { /lineto cvx }
+ { /curveto cvx }
+ { /closepath cvx }
+ pathforall
+ ] cvx
+ }
+ stopped
+ {
+
+ $error /errorname get /invalidaccess eq
+ {
+ cleartomark
+ $error /newerror false put
+ (%%Warning%% charpath in path - path nulled) =
+ { currentpoint}
+ stopped
+ { $error /newerror false put { newpath } }
+ { /newpath cvx 3 1 roll /moveto cvx 4 array astore cvx}
+ ifelse
+ }
+ { stop }
+ ifelse
+
+ }
+ if
+ } def
+
+% Routine to produce a Procedure that will render the current path %
+
+
+/clippath-to-proc
+ {
+ gsave
+ newpath clippath
+ {
+ [
+ /initclip cvx
+ /newpath cvx
+ { 2 index /moveto cvx eq
+ { 5 2 roll 3 1 roll pop pop }
+ { /moveto cvx }
+ ifelse
+ }
+ { /lineto cvx }
+ { /curveto cvx }
+ { /closepath cvx }
+ pathforall
+ /clip cvx
+ /newpath cvx
+ ] cvx
+ }
+ stopped
+ {
+
+ $error /errorname get /invalidaccess eq
+ {
+ cleartomark
+ $error /newerror false put
+ (%%Warning%% charpath in path - path nulled) =
+ { }
+ }
+ { stop }
+ ifelse
+
+ }
+ if
+ grestore
+ } def
+
+% HACK: Sparc Printers have a really screwy clippath and cannot handle
+% the clippath-transform of clippath-to-proc well so we override them
+% here.
+
+statusdict begin
+100 string printername
+end
+(SPARCprinter) search
+ { pop pop pop
+ /clippath-to-proc
+ { { initclip } }
+ def
+ /clippath-transform
+ { pop initclip }
+ def
+ }
+ { pop }
+ifelse
+
+%------------------------------------------------------------ %
+% Routines for dumping GState on Op Stack
+%------------------------------------------------------------ %
+
+/GStateToStack
+ {
+ currentdash currentlinecap currentlinejoin
+ currentmiterlimit currentlinewidth
+ currentflat currentfont currentrgbcolor
+
+ path-to-proc
+ clippath-to-proc
+ matrix currentmatrix
+ }
+def
+
+/StackToGState
+ {
+ setmatrix
+ exec
+ exec
+ setrgbcolor setfont setflat
+ setlinewidth setmiterlimit
+ setlinejoin setlinecap setdash
+ }
+def
+
+%%EndDocument
+%%EndDocument
+
+/GSaveDepth 0 CondPutDefault
+/SavedMultiTMInv matrix CondPutDefault
+end
+
+
+% -------------------------------------------------- %
+% Operators that only need the CTM set to its
+% equivalent full page value.
+% ----------------------------------------------------- %
+
+[ /transform /itransform /dtransform /idtransform
+ /initmatrix /currentmatrix /setmatrix
+]
+ { { MultiToFullPageTM
+ load exec
+ FullPageToMultiTM
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+ }
+forall
+
+/initclip
+ { pop
+ initclip
+ newpath
+ /ImageBBox GetParam
+ BBoxPath clip
+ newpath
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/initgraphics
+ { pop
+ MultiToFullPageTM
+ initgraphics
+ FullPageToMultiTM
+ end
+ initclip
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+% -------------------------------------------------- %
+% Restore requires special treatment to saves the
+% data in MultiParam which is intended to be persistent
+% -------------------------------------------------- %
+
+/save
+ { pop
+ /MultiTMInv GetParam aload pop
+ /SavedMultiTMInv GetParam astore pop
+ save
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/restore % => -save- /restore 'restore' -
+ { pop
+
+ % Save The Protected Stuff to the Stack %
+ % Keeping the save on the top of the stack %
+
+ 1 ProtectedToStack
+
+ % Do the Restore %
+ /restore load exec
+
+ % Now Reload all the Protected Parameters %
+ StackToProtected
+
+ % Compare The Current MultiTM and the SavedMultiTM of
+ % this restored state leave true on stack if different.
+ false /MultiTMInv GetParam /SavedMultiTMInv GetParam
+ 5 -1 0
+ { 2 index 1 index get
+ 2 index 3 -1 roll get
+ eq not
+ { 3 -1 roll pop true 3 1 roll exit }
+ if
+ }
+ for
+
+ pop pop
+ { % Restored State referred to a different logical page %
+
+ % Save The CTM %
+ matrix currentmatrix
+
+ % First Store The Current Path in Default Coors %
+ /InitialTM GetParam setmatrix
+ path-to-proc
+
+ % Now Construct a Matrix to transfrom the clippath
+ % to the new Logical Page
+
+ /SavedMultiTMInv GetParam
+ /MultiTM GetParam
+ matrix concatmatrix
+
+ % Transform the Clippath then concat onto CTM to transform
+ % the drawing path
+ dup clippath-transform
+ concat exec
+
+ % Transform the Saved TM to the New Logical Page %
+ /InitialTMInv GetParam 1 index concatmatrix
+ /SavedMultiTMInv GetParam 1 index concatmatrix
+ /MultiTM GetParam 1 index concatmatrix
+ /InitialTM GetParam 1 index concatmatrix
+ setmatrix
+ }
+ if
+
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+% -------------------------------------------------- %
+% erasepage needs a more restricted definition
+% -------------------------------------------------- %
+
+/erasepage
+ {
+ pop end
+ gsave initclip clippath 1 setgray fill grestore
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+
+% -------------------------------------------------- %
+% showpage & copypage operators
+% -------------------------------------------------- %
+
+/gsave
+ { load exec
+ /GSaveDepth dup GetParam 1 add PutParam
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/grestore
+ { load exec
+ /GSaveDepth dup GetParam 1 sub PutParam
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/grestoreall
+ { load exec
+ /GSaveDepth 0 PutParam
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/showpage
+ { pop
+
+ 1 1 /GSaveDepth GetParam
+ { pop
+ grestore
+ GStateToStack
+ /InitialTMInv GetParam 1 index concatmatrix
+ /MultiTMInv GetParam 1 index concatmatrix
+ }
+ for
+
+ EndPage
+ StartPage
+
+ 1 1 /GSaveDepth GetParam
+ { pop
+ /MultiTM GetParam 1 index concatmatrix
+ /InitialTM GetParam 1 index concatmatrix
+ StackToGState
+ gsave
+ }
+ for
+
+ % Reset The MultiTM Again %
+ /GSaveDepth GetParam 0 gt { StartPage } if
+
+ end
+ initgraphics
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/copypage
+ { pop end
+ gsave showpage grestore
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+% -------------------------------------------------- %
+% The Operators that Multi can Not Cope With !
+% -------------------------------------------------- %
+
+[ /letter /legal /a4 /b5 /lettersmall /note ]
+ { { end
+ (%% Warning Operator Ignored %%) = ==
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+ }
+forall
+
+%%EndDocument
+%%EndDocument
+
+% ============================================================ %
+% BeginMulti & EndMulti: main procedures to call
+% ============================================================ %
+
+/BeginDocument
+ { pop
+
+ % Save The Pre-Document State %
+ save /DocumentSave exch def
+
+ % Make a Note of the depth of Opererand and Dictionary Stacks %
+ countdictstack /DStackCount exch def
+ count /OStackCount exch def
+
+ % Read Parameters into MultiParam %
+ LoadParam
+
+ % Initialise This Page %
+ StartPage
+ /EPSDoc GetParam
+ end
+ initgraphics
+ 100 dict begin
+ { /showpage {} def }
+ if
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/EndDocument
+ { pop
+ % Close The Document Dictionary and any other dict's left by document %
+ countdictstack DStackCount sub
+ dup 0 gt
+ { currentdict end
+ exch { end } repeat
+ begin
+ }
+ { pop }
+ ifelse
+
+ % Similarily knock off eny excess on operand stack %
+ count OStackCount sub
+ dup 0 gt
+ { { pop } repeat }
+ { pop }
+ ifelse
+
+ % Do EPSF showpage %
+ /EPSDoc GetParam
+ { currentdict end showpage begin }
+ if
+
+ % Only do Restore if DictStack & OpStack depths checks out %
+ count OStackCount eq
+ countdictstack DStackCount eq and
+ {
+ % Protect Parameters That should be persistent between Documents %
+ 0 [ /Page# /PagePending ] ParamToStack
+
+ DocumentSave restore
+
+ [ /Page# /PagePending ] StackToParam
+ }
+ if
+
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/BeginMulti % => value /Label ... | -
+ { pop
+ % Read Parameters into MultiParam %
+ LoadParam
+ end
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+/EndMulti
+ { pop
+ % Print the last Page if it is pending %
+ /PagePending GetParam
+ { showpage }
+ if
+
+ % Unwrap the operators wrapped by Multi %
+ currentdict end
+ dup /UndoWrap get exec
+ }
+ MultiDict dup 4 1 roll /WrapOp get exec
+
+%%EndDocument
+%%EndDocument
+%%BeginSetup
+/StartParam
+2 /Rows
+1 /Columns
+/Default /RowMajor
+18 3 594 789 /FPageBBox
+/Default /TtoB
+/Default /LtoR
+/EndParam
+BeginMulti
+%%EndSetup
+/StartParam
+ 54 72 558 720 /ImageBBox
+/Default /EPSDoc
+/Default /NoDecor
+/Default /MarginX
+/Default /MarginY
+-90 /Rotate
+/Default /ScaleX
+/Default /ScaleY
+/Default /JustX
+/Default /JustY
+/EndParam
+BeginDocument
+%*%%BeginDocument: /tmp/psmulti.1
+%%Page: ? 1
+%!PS-Adobe-3.0
+%*%%BoundingBox: 54 72 558 720
+%*%%Creator: Mozilla (NetScape) HTML->PS
+%*%%DocumentData: Clean7Bit
+%*%%Orientation: Portrait
+%*%%Pages: 1
+%*%%PageOrder: Ascend
+%*%%Title: Solvate 1.0 Manual
+%*%%EndComments
+%*%%BeginProlog
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+ /.notdef /.notdef /space /exclam /quotedbl /numbersign /dollar /percent /ampersand /quoteright
+ /parenleft /parenright /asterisk /plus /comma /hyphen /period /slash /zero /one
+ /two /three /four /five /six /seven /eight /nine /colon /semicolon
+ /less /equal /greater /question /at /A /B /C /D /E
+ /F /G /H /I /J /K /L /M /N /O
+ /P /Q /R /S /T /U /V /W /X /Y
+ /Z /bracketleft /backslash /bracketright /asciicircum /underscore /quoteleft /a /b /c
+ /d /e /f /g /h /i /j /k /l /m
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+ /space /exclamdown /cent /sterling /currency /yen /brokenbar /section /dieresis /copyright
+ /ordfeminine /guillemotleft /logicalnot /hyphen /registered /macron /degree /plusminus /twosuperior /threesuperior
+ /acute /mu /paragraph /periodcentered /cedilla /onesuperior /ordmasculine /guillemotright /onequarter /onehalf
+ /threequarters /questiondown /Agrave /Aacute /Acircumflex /Atilde /Adieresis /Aring /AE /Ccedilla
+ /Egrave /Eacute /Ecircumflex /Edieresis /Igrave /Iacute /Icircumflex /Idieresis /Eth /Ntilde
+ /Ograve /Oacute /Ocircumflex /Otilde /Odieresis /multiply /Oslash /Ugrave /Uacute /Ucircumflex
+ /Udieresis /Yacute /Thorn /germandbls /agrave /aacute /acircumflex /atilde /adieresis /aring
+ /ae /ccedilla /egrave /eacute /ecircumflex /edieresis /igrave /iacute /icircumflex /idieresis
+ /eth /ntilde /ograve /oacute /ocircumflex /otilde /odieresis /divide /oslash /ugrave
+ /uacute /ucircumflex /udieresis /yacute /thorn /ydieresis] /isolatin1encoding exch def
+/c { matrix currentmatrix currentpoint translate
+ 3 1 roll scale newpath 0 0 1 0 360 arc setmatrix } bind def
+/F0
+ /Times-Roman findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f0 { /F0 findfont exch scalefont setfont } bind def
+/F1
+ /Times-Bold findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f1 { /F1 findfont exch scalefont setfont } bind def
+/F2
+ /Times-Italic findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f2 { /F2 findfont exch scalefont setfont } bind def
+/F3
+ /Times-BoldItalic findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f3 { /F3 findfont exch scalefont setfont } bind def
+/F4
+ /Courier findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f4 { /F4 findfont exch scalefont setfont } bind def
+/F5
+ /Courier-Bold findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f5 { /F5 findfont exch scalefont setfont } bind def
+/F6
+ /Courier-Oblique findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f6 { /F6 findfont exch scalefont setfont } bind def
+/F7
+ /Courier-BoldOblique findfont
+ dup length dict begin
+ {1 index /FID ne {def} {pop pop} ifelse} forall
+ /Encoding isolatin1encoding def
+ currentdict end
+definefont pop
+/f7 { /F7 findfont exch scalefont setfont } bind def
+/rhc {
+ {
+ currentfile read {
+ dup 97 ge
+ { 87 sub true exit }
+ { dup 48 ge { 48 sub true exit } { pop } ifelse }
+ ifelse
+ } {
+ false
+ exit
+ } ifelse
+ } loop
+} bind def
+
+/cvgray { % xtra_char npix cvgray - (string npix long)
+ dup string
+ 0
+ {
+ rhc { cvr 4.784 mul } { exit } ifelse
+ rhc { cvr 9.392 mul } { exit } ifelse
+ rhc { cvr 1.824 mul } { exit } ifelse
+ add add cvi 3 copy put pop
+ 1 add
+ dup 3 index ge { exit } if
+ } loop
+ pop
+ 3 -1 roll 0 ne { rhc { pop } if } if
+ exch pop
+} bind def
+
+/smartimage12rgb { % w h b [matrix] smartimage12rgb -
+ /colorimage where {
+ pop
+ { currentfile rowdata readhexstring pop }
+ false 3
+ colorimage
+ } {
+ exch pop 8 exch
+ 3 index 12 mul 8 mod 0 ne { 1 } { 0 } ifelse
+ 4 index
+ 6 2 roll
+ { 2 copy cvgray }
+ image
+ pop pop
+ } ifelse
+} def
+/cshow { dup stringwidth pop 2 div neg 0 rmoveto show } bind def
+/rshow { dup stringwidth pop neg 0 rmoveto show } bind def
+%*%%EndProlog
+%*%%Page: 1 1
+%*%%BeginPageSetup
+/pagelevel save def
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+( can be obtained as a compressed tar-file from anonymous ftp) show
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+(\). ) show
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+0 484.2 moveto
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+(--- RS6000 and NeXT users: pay attention!\), so it should compile right away with something like ) show
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+(s are) show
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+(included. ) show
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+( docu.ps) show
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+(\) as well as an html-version \() show
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+( with references to all other files in the ) show
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+(.) show
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+(To check your installation, try: ) show
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+( .:::::.. SOLVATE 1.0 \(C\) 1996 Helmut Grubmueller) show
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+( ::oOOOoo:: Purpose: make a water shell around solutes) show
+0 226.5 moveto
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+( ::OOO:::: http://www.imo.physik.uni-muenchen.de/~grubi) show
+0 216 moveto
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+( ::::: Helmut.Grubmueller at Physik.uni-muenchen.de) show
+0 195 moveto
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+0 184.5 moveto
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+(Reading atomic charges from file bpti.psf ... total charge is +6.00 e.) show
+0 163.5 moveto
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+(Calculating bounding sphere ... done.) show
+0 153 moveto
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+(Creating convex volume \(max. radius is 100000.000000\) ... done.) show
+0 142.5 moveto
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+(Gauss-sampling convex volume ... done.) show
+0 132 moveto
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+(Approximating volume with 2 gaussians: Phase 1/4...2/4...3/4...4/4...done.) show
+0 121.5 moveto
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+(Saving parameter for 2 gaussians to file gaussians.lis ... done.) show
+0 100.5 moveto
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+(Adjusting boundary distance by varying gaussian widths ... 5.046 A) show
+0 90 moveto
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+(Saving boundary parameters to file boundary.lis ... done.) show
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+(Placing water molecules ... found 1692) show
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+(Wed Jun 19 19:00:00 MET DST 1996) show
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+%*%%Title: How SOLVATE works
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+ /space /exclamdown /cent /sterling /currency /yen /brokenbar /section /dieresis /copyright
+ /ordfeminine /guillemotleft /logicalnot /hyphen /registered /macron /degree /plusminus /twosuperior /threesuperior
+ /acute /mu /paragraph /periodcentered /cedilla /onesuperior /ordmasculine /guillemotright /onequarter /onehalf
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+(inaccurate or losses sustained by third parties or a failure of the program to operate as documented\) the) show
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+(program, even if you have been advised of the possibility of such damages, or for any claim by any) show
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+(other party, whether in an action of contract, negligence, or other tortuous action. ) show
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+(SOLVATE) show
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+( is written by Helmut Grubm\374ller, Theoretical Biophysics Group, Institut f\374r Medizinische) show
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+(Optik, Ludwig-Maximilians-Universit\344t M\374nchen, M\374nchen, Germany. Copyright \251 1996. All rights) show
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+(reserved. ) show
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+(Helmut Grubmueller ) show
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+(Wed Jun 19 19:00:00 MET DST 1996) show
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+( ) show
+pagelevel restore
+showpage
+%*%%EOF
+%*%%EndDocument
+EndDocument
+%%Trailer
+EndMulti
+%%Pages: 9
+%%EOF
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HEAD>
+<TITLE>Solvate 1.0 Manual</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value="Solvate 1.0 Manual">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<P>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=BOTTOM ALT=" " SRC="t0_s.gif"></A>
+<IMG ALIGN=BOTTOM ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=BOTTOM ALT=" " SRC="t8_s.gif"></A><BR>
+</CENTER>
+<P>
+
+<P>
+<CENTER>
+
+<H5> © 1996 Helmut Grubmüller</H5><BR>
+<A NAME=tex2html1 HREF="http://www.imo.physik.uni-muenchen.de/tavan/tavan.html">Theoretical Biophysics Group</A><BR>
+<A NAME=tex2html2 HREF="http://www.uni-muenchen.de/">Ludwig-Maximilians-Universität München</A>, Germany<BR>
+<A NAME=tex2html3 HREF="http://www.imo.physik.uni-muenchen.de/%7Egrubi">http://www.imo.physik.uni-muenchen.de/~grubi</A><BR>
+<A NAME=tex2html4 HREF="mailto:Helmut.Grubmueller at Physik.uni-muenchen.de">email: Helmut.Grubmueller at Physik.uni-muenchen.de</A><BR>
+<P>
+</CENTER>
+
+<P>
+<BR> <HR>
+<UL>
+<LI> <A NAME=tex2html12 HREF="node1.html"> Overview</A>
+<LI> <A NAME=tex2html13 HREF="node2.html"> Getting and Installing SOLVATE</A>
+<LI> <A NAME=tex2html14 HREF="node3.html"> Purpose</A>
+<LI> <A NAME=tex2html15 HREF="node4.html"> How SOLVATE works</A>
+<LI> <A NAME=tex2html16 HREF="node5.html"> Command line options and parameters</A>
+<LI> <A NAME=tex2html17 HREF="node6.html">References</A>
+<LI> <A NAME=tex2html18 HREF="node7.html"> Distance Computation in MD-Simulations</A>
+<LI> <A NAME=tex2html19 HREF="node8.html"> General License Agreement and Lack of Warranty</A>
+</UL>
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE> Overview</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value=" Overview">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<H1><A NAME=SECTION00010000000000000000> Overview</A></H1>
+<P>
+<tt> SOLVATE</tt> is a program to construct an atomic
+solvent environment model for a given atomic macromolecule model
+(solute) for use in molecular dynamics simulations.
+<P>
+<tt> SOLVATE</tt>
+<UL><LI> generates irregularly-shaped solvent volumes, adapted to a given
+solute's structure,
+<LI> allows efficient computation of boundary forces as required in
+molecular dynamics simulations,
+<LI> guarantees a minimal solute-boundary-distance,
+<LI> allows to specify a minimum solvent surface curvature in order
+to avoid `flat' surface regions,
+<LI> generates `disordered' (<b>=</b> fluid) water, not a grid of water molecules
+(<b>=</b> ice),
+<LI> locally minimizes the positions of all water molecules,
+<LI> optionally places salt ions (<IMG ALIGN=MIDDLE ALT="" SRC="img1.gif">) obeying
+a Debye-Hückel distribution,
+<LI> optionally places (and marks) buried water molecules,
+<LI> and is X-PLOR/CHARMm-compatible, i.e., input and output is in pdb-/psf-format.
+</UL><BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE> Getting and Installing SOLVATE</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value=" Getting and Installing SOLVATE">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<H1><A NAME=SECTION00020000000000000000> Getting and Installing SOLVATE</A></H1>
+<P>
+<tt> Solvate 1.0</tt> can be obtained as a compressed tar-file from anonymous ftp
+(<A NAME=tex2html5 HREF="ftp://ftp.imo.physik.uni-muenchen.de/pub/solvate_1.0/solvate_1.0.tar.Z">ftp.imo.physik.uni-muenchen.de/pub/solvate_1.0/solvate_1.0.tar.Z</A>).
+<P>
+To install it, move the tar-file to your favourite directory and enter:
+<P>
+<tt> zcat solvate_1.0.tar.Z | tar -xvf -</tt>
+<P>
+The source <tt> solvate.c</tt> is just one ANSI-C-file without any
+system-specific stuff
+(except for <tt> malloc()</tt> --- RS6000 and NeXT users: pay attention!),
+so it should compile right away with something like
+<P>
+<tt> cc -ansi -O -o solvate solvate.c -lm</tt>
+<P>
+It is tested under IRIX System V.4 (SGI), HP-UX, and Digital UNIX V3.2C;
+appropriate <tt> Makefile</tt>s are included.
+<P>
+The distribution contains a postscript version of this manual
+(<tt> docu.ps</tt>) as well as an html-version (<tt> html/docu.html</tt> with
+references to all other files in the <tt> html</tt>-directory).
+<P>
+The distribution also contains two sample-solutes,
+<tt> bpti.pdb</tt>/<tt> bpti.psf</tt> and <tt> globh.pdb</tt>/<tt> globh.psf</tt>.
+To check your installation, try:
+<P>
+<tt> solvate -t 5.0 -n 2 -ion bpti solbpti</tt>
+<P>
+After a while (approx. 10 minutes on a DEC ALPHA/2100)
+you should see the following output:
+ <BR>
+
+<HR>
+
+
+<PRE> .:::::.. SOLVATE 1.0 (C) 1996 Helmut Grubmueller
+ ::oOOOoo:: Purpose: make a water shell around solutes
+ ::OOO:::: http://www.imo.physik.uni-muenchen.de/~grubi
+ ::::: Helmut.Grubmueller at Physik.uni-muenchen.de
+
+Reading solute from file bpti.pdb ... 568 atoms read.
+Reading atomic charges from file bpti.psf ... total charge is +6.00 e.
+
+Calculating bounding sphere ... done.
+Creating convex volume (max. radius is 100000.000000) ... done.
+Gauss-sampling convex volume ... done.
+Approximating volume with 2 gaussians: Phase 1/4...2/4...3/4...4/4...done.
+Saving parameter for 2 gaussians to file gaussians.lis ... done.
+
+Adjusting boundary distance by varying gaussian widths ... 5.046 A
+Gaussian widths are being scaled by a factor of 1.579210
+Saving boundary parameters to file boundary.lis ... done.
+
+Creating volume within boundary ... done.
+Sorting grid points according to distance from solute ... done.
+Performing distance approximation statistics with 58283 grid points ... 100%
+Checking approximation for distance from boundary ... 100%
+
+Estimated number of water molecules: 2297
+Placing water molecules ... found 1692
+Grouping water molecules ... 100%
+
+The water molecules form 2 groups.
+Group 1 contains 1691 water molecules
+Group 2 contains 1 water molecule
+So we have one single, 0 twins, and 0 triplets
+
+Placing ions ... placed 2 sodium ions and 8 chloride ions.
+Equilibrating ions (2000000 Monte Carlo moves) ... 100%
+
+Saving solute, 1682 water molecules, and 10 ions to file solbpti.pdb ... done.
+
+Solvate ready. No errors.
+</PRE>
+
+<P>
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
diff --git a/docu_html/node3.html b/docu_html/node3.html
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE> Purpose</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value=" Purpose">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<H1><A NAME=SECTION00030000000000000000> Purpose</A></H1>
+<P>
+Molecular dynamics (MD) studies of biological macromolecules
+(such as proteins or DNA) require a large amount
+of computations, mainly due to the large number of atoms
+(typically several thousands) such molecules consist of.
+Even when using supercomputers, this computational complexity
+limits such simulations to very short
+time scales, typically a few nanoseconds.
+<P>
+Furthermore, just considering the macromolecule of interest
+is not enough, for the physiological environment of the
+molecule (e.g., for globular proteins, water solvent and salt ions)
+strongly interacts with the dissolved macromolecule. Therefore,
+also part of that environment has to be included within the simulation
+system, which then usually contains several tens of thousands of
+atoms [<A HREF="node6.html#Heller93a">1</A>,<A HREF="node6.html#Grubmuller95b">2</A>].
+Obviously, one wishes to include only as many solvent molecules
+within the simulation system as <em> really</em> necessary, while
+keeping the influence of the (artificial) system boundary (the surface
+of the solvent) onto the dissolved macromolecule as small as
+possible. <tt> SOLVATE</tt> serves this purpose.
+<P>
+<tt> SOLVATE</tt> is a program to construct an atomic model
+of a solvent environment for a given atomic macromolecule model
+(solute). Its main feature is that it can create <em> irregularly</em>-shaped
+solvent volumes specifically adapted to the (mostly also irregular)
+shape of the solute. As a result, the number of atoms
+that have to be considered in the MD-simulation is significantly
+reduced in comparison to the usual box- or sphere-shaped
+volumes, so that the simulations run considerably faster.
+<P>
+<tt> SOLVATE</tt> accepts pdb-files (Brookhaven Data Bank/X-PLOR format)
+of the solute as input; the output
+is a pdb-file of the solute plus a number of water molecules and,
+optionally, sodium and chloride ions placed in accordance with a
+Debye-Hückel-distribution. To generate ions, an
+X-PLOR protein structure (psf-)file of the solute (which contains
+the partial charges of the solute atoms) is
+required in addition to the pdb-file.
+An X-PLOR-script to create a protein structure file of the
+solute/water/ion-system can be generated.
+Note that the output structure is <em> not</em> equilibrated,
+since this can be done with the usual programs, e.g., CHARMm [<A HREF="node6.html#Brooks83">3</A>],
+X-PLOR [<A HREF="node6.html#XPLOR">4</A>], or
+<A NAME=tex2html6 HREF="http://www.imo.physik.uni-muenchen.de/ego.html">EGO</A> [<A HREF="node6.html#Eichinger95b">5</A>].
+<P>
+Clearly, just creating solute-adapted solvent volumes is not an art ---
+it can easily be done, e.g., with the <tt> around</tt>-function of X-PLOR.
+However, just to have such a solvent/solute-system is not
+enough for an MD-simulation. Rather, water molecules near the surface
+of the solvent volume must be subjected to
+`boundary-forces' in order
+to prevent these water molecules from evaporating into the vacuum.
+Ideally, these forces should substitute all those forces (e.g., electrostatic
+interactions and van der Waals contacts), which would originate from
+solvent molecules <em> outside</em> the simulation system.
+The socalled `stochastic boundary'-approach [<A HREF="node6.html#Brooks83a">6</A>,<A HREF="node6.html#Bruenger85">7</A>] provides
+such forces in a simple approximation by use of a suitable
+boundary potential.
+<P>
+Such boundary potentials are generally functions of the distance
+between the particle, onto which the force acts, and
+the boundary of the simulation system. Hence, for an efficient
+computation of the forces derived from this potential, it should be
+of simple analytic form. This is the reason why, typically, box-
+or sphere-shaped solvent-volumes are used.
+<P>
+<tt> SOLVATE</tt> provides an (almost) arbitrarily-shaped solvent volume
+<em> and</em> a simple analytic description of its boundary using
+few multivariate gaussian functions. That choice of description
+enables efficient computation of distances
+between water molecules and the boundary
+during subsequent MD-simulations. The necessary algorithms will soon be
+implemented into the MD-program
+<A NAME=tex2html7 HREF="http://www.imo.physik.uni-muenchen.de/ego.html">EGO</A>,
+but they can
+also easily be implemented within CHARMm or X-PLOR.
+<P>
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
diff --git a/docu_html/node4.html b/docu_html/node4.html
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE> How SOLVATE works</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value=" How SOLVATE works">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<H1><A NAME=SECTION00040000000000000000> How SOLVATE works</A></H1>
+<P>
+<tt> SOLVATE</tt> creates the solute/solvent/ion simulation system
+in a number of steps. For optimal use of <tt> SOLVATE</tt>, knowledge of these
+steps is advantageous. As an example, the accompanying pictures
+show the generation of a solvent shell around
+a protein complex (immunoglobulin/lysozyme), 6Å thick, including ions.
+Starting from the coordinate- and structure-file of the complex (<tt> glob.pdb</tt>
+and <tt> glob.psf</tt>), the shell was created with the command
+<P>
+<tt> solvate -t 6.0 -n 8 -ion glob globsol</tt>
+<P>
+yielding the file <tt> globsol.pdb</tt>.
+<P>
+<HR>
+
+<b> STEP 1: Read in solute</b>
+<P>
+<A href="t0_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t0_s.gif"></A><BR>
+
+<tt> SOLVATE</tt> reads the atom
+coordinates <IMG ALIGN=MIDDLE ALT="" SRC="img2.gif"> and atom names
+of the solute (Figure) from the pdb-file specified on the
+command line.
+From the atom names <tt> SOLVATE</tt> derives approximate
+van der Waals parameters (radii <IMG ALIGN=MIDDLE ALT="" SRC="img3.gif"> and interaction
+strengths <IMG ALIGN=MIDDLE ALT="" SRC="img4.gif">). If ions are to be placed (as in
+our case), <tt> SOLVATE</tt> must
+know about the electrostatics of the solute, which it derives
+from the atomic partial charges read from the psf-file.
+<P>
+If no pdb-file is given, or if the pdb-file contains
+no atoms, one `dummy-atom' (with zero radius) is created at
+the cartesian origin as the `solute'. By that means a `pure' spherical
+water droplet can be created.
+<P>
+<HR>
+
+<b> STEP 2: Create minimal convex volume</b>
+<P>
+<A href="t1_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t1_s.gif"></A><BR>
+
+<em> (a) Bounding sphere</em>
+<P>
+On the basis of the atomic positions of the solute
+the smallest convex volume containing
+the solute is computed and represented by a regular
+set of `grid points' with <IMG ALIGN=BOTTOM ALT="" SRC="img5.gif">Å spacing.
+To that end, in a first step center and radius of the solute's
+`bounding sphere',
+i.e., the smallest sphere containing the solute,
+are computed. This bounding sphere is then filled with grid points
+(see Figure; the solute seems not to completely fill the bounding sphere;
+however it does, since
+the sphere and the solute are three-dimensional objects).
+<P>
+<em> (b) Slicing</em>
+<P>
+<A href="t2_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t2_s.gif"></A><BR>
+
+From that spherical volume the minimal convex volume is
+subsequently constructed
+by `slicing away' parts of the spherical volume in many different
+directions by a `knife' (solid lines) that just touches the solute.
+To vary the flatness of the surface of the minimal convex volume, a
+`bended knife' (dashed lines) can be used by specifying a
+maximum boundary curvature radius. The <IMG ALIGN=MIDDLE ALT="" SRC="img6.gif"> grid points
+<IMG ALIGN=MIDDLE ALT="" SRC="img7.gif"> which
+survive the slicing procedure span the desired
+minimal convex volume.
+<P>
+An ideal solute-adapted boundary would be given by
+a surface enclosing the minimal convex volume at a given
+constant distance <b>d</b>.
+<P>
+<A href="ta_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="ta_s.gif"></A><BR>
+
+To a good approximation, such an ideal surface can be defined as an
+iso-surface of a density function <IMG ALIGN=MIDDLE ALT="" SRC="img8.gif">,
+<P><A NAME=eqdensityfunction> </A><IMG ALIGN=BOTTOM ALT="" SRC="img9.gif"><P>
+by requiring <IMG ALIGN=MIDDLE ALT="" SRC="img10.gif"> with suitably
+chosen <IMG ALIGN=MIDDLE ALT="" SRC="img11.gif">.
+The figure shows a cut through this density function, <IMG ALIGN=MIDDLE ALT="" SRC="img12.gif">,
+for our example solute.
+<P>
+This boundary certainly fulfills the geometric requirements,
+but its computational treatment is highly inefficient, since the
+number <IMG ALIGN=MIDDLE ALT="" SRC="img13.gif"> of exponentials to be computed in Eq. <A HREF="node4.html#eqdensityfunction">1</A>
+(the number of grid points spanning the convex volume) is
+typically of the order <IMG ALIGN=BOTTOM ALT="" SRC="img14.gif">.
+<P>
+<HR>
+
+<b> STEP 3: Compute an approximate density function</b>
+<P>
+Note, however, that the density function <IMG ALIGN=MIDDLE ALT="" SRC="img15.gif"> defined above
+is quite smooth, since the distance between
+grid points (<IMG ALIGN=BOTTOM ALT="" SRC="img16.gif">Å) is much smaller than the width of the (univariate)
+gaussians used (typically <IMG ALIGN=BOTTOM ALT="" SRC="img17.gif">Å).
+Therefore, <IMG ALIGN=MIDDLE ALT="" SRC="img18.gif"> can be approximated to sufficient accuracy by a sum
+of much fewer (<IMG ALIGN=MIDDLE ALT="" SRC="img19.gif">) <em> multivariate</em> gaussians,
+<P><A NAME=eqdensityfunction1> </A><IMG ALIGN=BOTTOM ALT="" SRC="img20.gif"><P>
+<A href="t3_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t3_s.gif"></A><BR>
+
+where <IMG ALIGN=MIDDLE ALT="" SRC="img21.gif"> are the heights and
+<IMG ALIGN=MIDDLE ALT="" SRC="img22.gif"> are the centers of the
+<IMG ALIGN=MIDDLE ALT="" SRC="img23.gif"> gaussians. The matrices
+<IMG ALIGN=MIDDLE ALT="" SRC="img24.gif">
+specify the shapes of the gaussians; their overall
+extension in space can be varied
+by a scale-factor <b>s</b>. Experience shows that usually very few (less than 10)
+gaussians are sufficient, so that the computational cost for the
+necessary distance
+computations in MD simulations becomes negligible. To find optimal
+heights, centers and shape matrices, <tt> SOLVATE</tt> uses a recently proposed
+maximum likelihood density estimation method [<A HREF="node6.html#Kloppenburg96">8</A>].
+After having computed these parameters, they are written to the file
+<tt> gaussians.lis</tt>.
+<P>
+The Figure shows a set of dots, the density of which obeys the
+density function <b>f</b>.
+<P>
+<HR>
+
+<b> STEP 4: Adjust boundary distance from solute</b>
+<P>
+<tt> SOLVATE</tt> uses a fixed isosurface level <IMG ALIGN=MIDDLE ALT="" SRC="img25.gif">
+(where <IMG ALIGN=MIDDLE ALT="" SRC="img26.gif"> is the average height of the gaussians).
+Obviously, the distance of the solvent surface from
+the solute, as defined by <IMG ALIGN=MIDDLE ALT="" SRC="img27.gif">, is not known at this point.
+To ensure that the smallest distance equals a given distance <b>d</b>,
+<tt> SOLVATE</tt> iteratively varies the scale-factor <b>s</b> (i.e.,
+the widths of the gaussians) until the
+minimum distance between solute and solvent surface approaches
+the desired value.
+<P>
+All parameters necessary to
+define <IMG ALIGN=MIDDLE ALT="" SRC="img28.gif">
+(<IMG ALIGN=MIDDLE ALT="" SRC="img29.gif">,
+<IMG ALIGN=MIDDLE ALT="" SRC="img30.gif">,
+and <IMG ALIGN=MIDDLE ALT="" SRC="img31.gif">)
+are now written to the file <tt> boundary.lis</tt> for later use by an
+MD-program, e.g., by
+<A NAME=tex2html8 HREF="http://www.imo.physik.uni-muenchen.de/ego.html">EGO</A>.
+<P>
+<HR>
+
+<b> STEP 5: Create solvent volume</b>
+<P>
+<A href="t4_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t4_s.gif"></A><BR>
+
+In a similar way as in STEP 2, the
+boundary surface <IMG ALIGN=MIDDLE ALT="" SRC="img32.gif"> is filled with
+a number of grid points <IMG ALIGN=MIDDLE ALT="" SRC="img33.gif"> (see figure). For every grid point
+the minimum distance to the solute, <IMG ALIGN=MIDDLE ALT="" SRC="img34.gif">,
+is determined and stored; the grid points are then sorted by
+increasing minimum distance,
+which will be useful to efficiently place the solute (water) molecules.
+Those grid points which are located very close to the boundary
+can be used to visualize that boundary and are therefore written to the file
+<tt> surface_stat.lis</tt> if desired.
+<P>
+<HR>
+
+<b> STEP 6: Perform distance approximation statistics</b>
+<P>
+<A href="t5_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t5_s.gif"></A><BR>
+
+As will be described in Sec. <A HREF="node7.html#secdistanceestimate">6</A>, the distance
+of a given point <IMG ALIGN=MIDDLE ALT="" SRC="img35.gif">
+of the solvent volume to the boundary can be efficiently
+estimated from <IMG ALIGN=MIDDLE ALT="" SRC="img36.gif"> (shown in the figure, colour-coded)
+to a sufficient accuracy (<IMG ALIGN=BOTTOM ALT="" SRC="img37.gif">Å).
+To check the accuracy of
+the distance computation, for each grid point <IMG ALIGN=MIDDLE ALT="" SRC="img38.gif">
+the efficiently
+estimated distance is compared with the accurate distance,
+and, if the <tt> -s</tt> option is set, the resulting error
+statistics is appended to the file <tt> surface_stat.lis</tt>.
+<P>
+In our example, this statistics reads
+<P>
+<tt>
+[MINIMUM INVALID DENSITY]<BR>
+0.935194<BR>
+[DISTANCE ERROR STATISTICS (ABS. ERR / DENSITY / DISTANCE)]<BR>
+0.01 0.401408 3.245818<BR>
+0.02 0.451980 4.120950<BR>
+0.05 0.538697 5.512379<BR>
+0.10 0.631438 6.651468<BR>
+0.20 0.753683 8.271388<BR>
+0.50 0.985918 10.718131<BR>
+1.00 100000000000000000000.000000 62.000000<BR>
+</tt>
+<P>
+which means that all distances smaller than 3.245818 Å (for
+these, <b>f<</b>0.401408),
+are computed within an error of 0.01 Å; all
+distances smaller than 4.120950 Å (<b>f<</b>0.451980)
+within an error of 0.02 Å and so on. No error of 1.0 Å
+or larger occurred. Distance computations are valid for all
+locations within the boundary where <b>f</b> is below the
+minimum invalid density (0.935194).
+<P>
+<HR>
+
+<b> STEP 7: Place water molecules</b>
+<P>
+<A href="t6_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t6_s.gif"></A><BR>
+
+Using the sorted grid points <IMG ALIGN=MIDDLE ALT="" SRC="img39.gif">, and starting at points
+closest to the solute, the solvent volume is
+filled with water molecules, one molecule after the other.
+In this process, for each grid point <IMG ALIGN=MIDDLE ALT="" SRC="img40.gif"> <tt> SOLVATE</tt>
+checks whether the distances of <IMG ALIGN=MIDDLE ALT="" SRC="img41.gif"> to all
+solute atoms as well as to all water molecules already placed
+is larger or equal to the appropriate van der Waals distance.
+If not, the respective grid point is discarded; if yes,
+a water molecule is placed at location <IMG ALIGN=MIDDLE ALT="" SRC="img42.gif"> and, by steepest
+descent, subsequently moved to a nearby energetically favorable position
+(only van der Waals energies are considered here).
+By this procedure, water molecules close to the solute are placed
+first (drawn in blue in the figure), followed by water molecules further apart
+(the ones placed last are drawn in red).
+<P>
+<HR>
+
+<b> STEP 8: Group water molecules</b>
+<P>
+<A href="t9_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t9_s.gif"></A><BR>
+
+Water molecules closest to the solute are likely ones placed
+in `caves' <em> inside</em> the solute (such caves exist, e.g., inside
+proteins). To distinguish such `buried' water molecules (drawn as
+balls in the figure) from
+bulk water (small angles), all water molecules are grouped according to their
+connectivity. Typically a few dozen `groups' consisting of just
+one isolated molecule, of a pair or a triplet of molecules
+(depending on the size of the `cave') will be identified as well
+as the bulk group containing all the other water molecules.
+The groups are consecutively numbered, starting with <IMG ALIGN=MIDDLE ALT="" SRC="img43.gif"> for
+the bulk group.
+<P>
+Note that <tt> solvate</tt> places buried water molecules only
+according to steric criteria, <b> not</b> according to
+energetic criteria. If buried water molecules found by
+<tt> solvate</tt> are to be included within a subsequent MD-simulations,
+it has to be checked whether their free energy is low
+enough so that they are likely to really be there.
+A good estimate is provided by the program
+<tt> Dowser</tt> (<A NAME=tex2html9 HREF="http://femto.med.unc.edu/Research/dowser.html">http://femto.med.unc.edu/Research/dowser.html</A>
+or similar software.
+<P>
+<HR>
+
+<b> STEP 9: Place ions</b> (optional)
+<P>
+<A href="t8_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="t8_s.gif"></A><BR>
+
+Sodium (light blue) and chloride ions (green) are placed in the solvent volume
+at isotonic (physiological) concentration (<IMG ALIGN=BOTTOM ALT="" SRC="img44.gif">mol/l) obeying
+the Debye-Hückel distribution, which depends on
+the locations of charged atoms of the solute (red, blue): on average,
+each charged atom at the surface of the
+solute is surrounded by a `cloud' of socalled counter-ions. The
+size of this cloud is given by the Debye-Hückel length <IMG ALIGN=BOTTOM ALT="" SRC="img45.gif">,
+<IMG ALIGN=MIDDLE ALT="" SRC="img46.gif">, where
+<b>e</b> is the
+elementary charge, <IMG ALIGN=MIDDLE ALT="" SRC="img47.gif"> is the dielectric constant,
+<IMG ALIGN=MIDDLE ALT="" SRC="img48.gif"> is the Boltzmann constant,
+and <b>T=300K</b> the temperature.
+The density <IMG ALIGN=MIDDLE ALT="" SRC="img49.gif">
+(<b>i=</b>Na,Cl) of an ion cloud caused by a solute
+atom with partial charge <IMG ALIGN=MIDDLE ALT="" SRC="img50.gif"> is a function of the
+distance <b>r</b> from the charged atom, approaches the isotonic concentration
+<IMG ALIGN=MIDDLE ALT="" SRC="img51.gif"> for large
+<b>r</b>, and is computed in linear approximation,
+<P><IMG ALIGN=BOTTOM ALT="" SRC="img52.gif"><P>
+with <IMG ALIGN=MIDDLE ALT="" SRC="img53.gif"> and
+<IMG ALIGN=MIDDLE ALT="" SRC="img54.gif">. Due to the linear approximation,
+<IMG ALIGN=MIDDLE ALT="" SRC="img55.gif"> may become negative, in which case it is set to zero.
+The total ionic density is the determined from the linear superposition of
+all the ion clouds around the charged solute atoms.
+In a first step, all ions (the number of which is
+determined from the charge
+density integral over the solvent volume) are placed at random
+according to that Debye-Hückel total ionic density.
+<P>
+Since the Debye-Hückel approximation is a mean field description,
+at this point ion-ion correlations are not yet described. To
+find ionic positions which obey also these higher order
+correlations, and to avoid artifacts due to the
+linear approximation, the ions are subsequently subjected to a large number
+(2,000,000) of Monte-Carlo moves, where the Coulomb field
+of the solute, and now also the inter-ionic Coulomb field
+is considered.
+<P>
+The current version of <tt> SOLVATE</tt> does not yet allow
+to use a salt concentration
+different from the isotonic concentration, neither is it
+possible to include ions other tan sodium and chloride or to
+set a temperature different from <IMG ALIGN=BOTTOM ALT="" SRC="img56.gif">K.
+<P>
+<HR>
+
+<b> STEP 10: Place Hydrogens</b>
+<P>
+Since up to now,
+the water molecules have been treated as simple van der Waals
+spheres (one per molecule) representing only the oxygen positions,
+two hydrogen atoms per water molecule have to be added. These are
+oriented at random; a realistic short range order of these
+dipoles can be created within a short MD run (10 picoseconds
+is long enough).
+<P>
+<HR>
+
+<b> STEP 11: Write pdb-file</b>
+<P>
+Finally, a pdb-file is written, containing the solute, the
+positions of the water molecules, and, if present,
+the positions of the ions.
+<P>
+In the pdb-file each group of water molecules is assigned a
+unique segment-identifier, starting with <tt> W100</tt> for the innermost
+group, <tt> W101</tt> for the second and so on. Bulk water is stored last.
+<P>
+If present, ions are appended at the end of the pdb-file; sodium
+ions first (atom name <tt> NA</tt>, `molecule' <tt> INA</tt>, segment-identifier
+<tt> NA</tt>), then the chloride ions
+(atom name <tt> CL</tt>, `molecule' <tt> ICL</tt>, segment-identifier <tt> CL</tt>)
+<P>
+Optionally, <tt> SOLVATE</tt> generates
+an X-PLOR-script to create a (psf-) structure file for
+the final solute/solvent-system. Appropriate topology-files
+and parameter-files to describe the water molecules
+from the X-PLOR distribution (e.g., <tt> toph19.sol</tt> and <tt> param19.sol</tt>)
+are required to generate a psf-file.
+<P>
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE> Command line options and parameters</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value=" Command line options and parameters">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<H1><A NAME=SECTION00050000000000000000> Command line options and parameters</A></H1>
+<P>
+<tt> SOLVATE</tt> receives all input parameters from the command line, so
+it can easily be used within shell-scripts.
+<P>
+Available options are:
+<P>
+<PRE>solvate [-t thick] [-r radius] [-n ngauss] [-ug] [-ub]
+ [-s] [-v] [-bulk] [-w] [-ion] [-psf] [infile] outfile
+</PRE>
+<P>
+<DL COMPACT><DT><tt> thick</tt>
+<DD>
+specifies the minimum water shell thickness in Angstrom (default: 10.0).
+Nowhere will the solute be closer to the surface of the solvent
+than this value. Attention: Values smaller than 3.0 may confuse
+<tt> SOLVATE</tt>.
+<P>
+<DT><tt> radius</tt>
+<DD>
+specifies the maximum boundary curvature radius of the
+solvent surface in Angstrom (default: 100000.0). A very large
+value (e.g., the default value) means that the surface can (but not
+necessarily does) have rather flat parts. Smaller values generate
+`rounder' solvent volumes, and, as a consequence, more solvent
+molecules. The value of <tt> radius</tt> should not be considerably
+smaller than the size of the solute.
+<P>
+<DT><tt> ngauss</tt>
+<DD>
+specifies the number of gaussians to be used
+to define the solvent surface (default: 1). The more detailed
+irregular features of the surface are required,
+the more gaussians should be used. Consequently,
+thin water shells typically require more gaussians than thicker ones.
+Note, however, that a large number may slow down subsequent
+molecular dynamics simulations. Typical values for <tt> ngauss</tt>
+are five to ten.
+<P>
+<DT><tt> -s</tt>
+<DD>
+If the <tt> -s</tt> option is set, the file <tt> surface_stat</tt> is
+written, which contains (i) a set of grid points specifying
+the solvent surface, (ii) the error statistics for the distance
+estimate described above, and (iii) information about how many
+water molecules belong to which group of molecules.
+<P>
+<DT><tt> -v</tt>
+<DD>
+If the <tt> -v</tt> option is set, the file <tt> volume_stat</tt> is
+written (attention: this file may become quite large!),
+which lists for every grid point within the solvent volume
+its <b>x</b>-,
+<b>y</b>-,
+and <b>z</b>-coordinate,
+the value <IMG ALIGN=MIDDLE ALT="" SRC="img57.gif"> of the density function at this
+point,
+its accurate distance and the approximate distance (which is the
+efficient estimate used in subsequent MD-simulations) from the
+solute surface, as well as
+an approximate value of the curvature of the surface at the point
+next to <IMG ALIGN=MIDDLE ALT="" SRC="img58.gif"> (which also is an efficient estimate that can be used
+in MD-simulations).
+<P>
+<DT><tt> -ug</tt>
+<DD>
+If the <tt> -ug</tt> (use gaussians) option is
+set, all steps required for
+the computation of the approximate density function <b>f</b>
+(STEPs 2 and 3)
+are skipped, and the required parameters for defining <b>f</b>
+are read from the file <tt> gaussians.lis</tt> instead, which
+is always written when <b>f</b> is computed.
+The reason for this option is that STEP 3 is quite time
+consuming.
+<P>
+<DT><tt> -ub</tt>
+<DD>
+If the <tt> -ub</tt> (use boundary) option is set,
+all steps required for
+the computation of the boundary description through <b>f</b>
+(STEPs 2, 3, and 4)
+are skipped, and the required parameters for defining <b>f</b>
+and the scale factor <b>s</b>
+are read from the file <tt> boundary.lis</tt> instead, which
+is always written after the boundary distance from the solute has been
+adjusted (STEP 4).
+The reason for this option is that STEP 4 is quite time
+consuming.
+<P>
+<DT><tt> -bulk</tt>
+<DD>
+The <tt> -bulk</tt> option suppresses output of buried water molecules,
+i.e., only bulk water is written to the output pdb-file.
+<P>
+<DT><tt> -w</tt>
+<DD>
+The <tt> -w</tt> option suppresses output of the solute,
+i.e., only water molecules (usually with a hole in the middle, where the
+solute is located) and ions are written to the output pdb-file.
+<P>
+<DT><tt> -ion</tt>
+<DD>
+If the <tt> -ion</tt> option is set, STEP 9 is carried out to place
+sodium and chloride ions into the solvent according to
+a isotonic Debye-Hückel density. If the option is not given,
+STEP 9 is skipped, and no ions are output.
+<P>
+<DT><tt> -psf</tt>
+<DD>
+If the <tt> -psf</tt> option is set, <tt> SOLVATE</tt> writes
+an X-PLOR-script <tt> mkpsf.inp"</tt> which can be used to
+generate a structure file for the solute/solvent-system,
+as required for subsequent MD-simulations (the command
+<tt> xplor < mkpsf.inp</tt> will do the job).
+<P>
+<DT><tt> infile</tt>
+<DD>
+specifies the name of the
+input pdb-/psf-file of the solute.
+If the <tt> -ion</tt> option is set, both pdb- and psf-file are required;
+otherwise only the pdb-file is needed. No extension must be given!<BR>
+The input file name may be omitted, in which case <tt> SOLVATE</tt>
+creates a pure spherical water droplet centered at the origin.
+<P>
+<DT><tt> outfile</tt>
+<DD>
+specifies the name of the output file for
+the solute/solvent-system. No extension should be given.
+<P>
+ </DL>
+<P>
+The command line options can be given in arbitrary sequence.
+<P>
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
diff --git a/docu_html/node6.html b/docu_html/node6.html
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE>References</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value="References">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<P><A NAME=SECTIONREF><H2>References</H2></A><P>
+<DL COMPACT>
+<DT><A NAME=Heller93a><STRONG>1</STRONG></A><DD>
+Helmut Heller, Michael Schaefer, and Klaus Schulten.
+ Molecular dynamics simulation of a bilayer of 200 lipids in the gel
+ and in the liquid crystal phase.
+ <em> J. Phys. Chem.</em>, 97(31):8343--8360, 1993.
+<P>
+<DT><A NAME=Grubmuller95b><STRONG>2</STRONG></A><DD>
+Helmut Grubmüller, Berthold Heymann, and Paul Tavan.
+ Ligand binding: Molecular mechanics calculation of the
+ streptavidin-biotin rupture force.
+ <em> Science</em>, 271(5251):997--999, 1996.
+<P>
+<DT><A NAME=Brooks83><STRONG>3</STRONG></A><DD>
+Bernhard R. Brooks, Robert E. Bruccoleri, Barry D. Olafson, David J. States,
+ S. Swaminathan, and Martin Karplus.
+ CHARMM: A program for macromolecular energy, minimization, and
+ dynamics calculations.
+ <em> J. Comp. Chem.</em>, 4(2):187--217, 1983.
+<P>
+<DT><A NAME=XPLOR><STRONG>4</STRONG></A><DD>
+A. T. Brünger.
+ <em> X-PLOR</em>.
+ The Howard Hughes Medical Institute and Department of Molecular
+ Biophysics and Biochemistry, Yale University, 260 Whitney Avenue,
+ P.O. Box 6666, New Haven, CT 06511 (1988), May 1992.
+<P>
+<DT><A NAME=Eichinger95b><STRONG>5</STRONG></A><DD>
+Markus Eichinger, Helmut Grubmüller, and Helmut Heller.
+ <em> User Manual for EGO_VIII, Release 2.0</em>.
+ Theoretische Biophysik, Institut für Medizinische Optik,
+ Universität München, Theresienstr. 37, D-80333 München, Germany
+ (1995); electronic access: http://www.imo.physik.uni-muenchen.de/ego.html.
+<P>
+<DT><A NAME=Brooks83a><STRONG>6</STRONG></A><DD>
+C. L. Brooks III and M. Karplus.
+ Deformable stochastic boundaries in molecular dynamics.
+ <em> J. Chem. Phys.</em>, 79:6312--6325, 1983.
+<P>
+<DT><A NAME=Bruenger85><STRONG>7</STRONG></A><DD>
+Axel Brünger, Charles Brooks, and Martin Karplus.
+ Active site dynamics of ribonuclease.
+ <em> Proc. Natl. Acad. Sci. USA</em>, 82:8458--8462, Dec. 1985.
+<P>
+<DT><A NAME=Kloppenburg96><STRONG>8</STRONG></A><DD>
+M. Kloppenburg and P. Tavan.
+ In preparation.
+</DL>
+<P>
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
diff --git a/docu_html/node7.html b/docu_html/node7.html
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE> Distance Computation in MD-Simulations</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value=" Distance Computation in MD-Simulations">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<H1><A NAME=SECTION00070000000000000000> Distance Computation in MD-Simulations</A></H1>
+<P>
+<A NAME=secdistanceestimate> </A>
+Once a density function <IMG ALIGN=MIDDLE ALT="" SRC="img59.gif"> is computed by <tt> SOLVATE</tt> and the
+parameters defining <b>f</b> are stored in the file <tt> boundary.lis</tt>,
+any MD-program can access that file and use <b>f</b> to compute
+boundary forces acting on water molecules near the surface of the
+solute/solvent system. This force is always a function of the
+distance to that surface, which therefore must be computed efficiently.
+In this section we describe how this can be done to an accuracy
+sufficient for most purposes.
+<P>
+For the computation of the distance <b>r</b> between the location of a water
+molecule, <IMG ALIGN=MIDDLE ALT="" SRC="img60.gif">, and the surface point closest to
+<IMG ALIGN=MIDDLE ALT="" SRC="img61.gif"> we first have to find
+that surface point. We assume that, from the construction of <b>f</b>
+as a sum of few gaussians, this surface point is sufficiently
+close to the intersection
+of a line through <IMG ALIGN=MIDDLE ALT="" SRC="img62.gif">, the direction of which is given by the
+gradient <IMG ALIGN=MIDDLE ALT="" SRC="img63.gif">, with the surface
+<IMG ALIGN=MIDDLE ALT="" SRC="img64.gif">. So we have to compute that intersection point.
+<P>
+<A href="f_l.gif"><IMG ALIGN=RIGHT ALT=" " SRC="f_s.gif"></A><BR>
+
+Since this cannot be done analytically, and to avoid a possible (but slow)
+iterative method, we approximate <b>f</b> for points on the line defined above
+beween <IMG ALIGN=MIDDLE ALT="" SRC="img65.gif"> and the intersection point. In that region,
+<b>f</b> (solid white line) is
+by construction (a sum of gaussians, red, dashed lines)
+dominated by the gaussian next to <IMG ALIGN=MIDDLE ALT="" SRC="img66.gif"> (thin, vertical line) and thus
+can be approximated by a simple (one-dimensional) gaussian function <b>g</b>
+(white dashed line),
+<P><IMG ALIGN=BOTTOM ALT="" SRC="img67.gif"><P>
+The parameters <b>k</b>,
+<b>a</b>, and
+<IMG ALIGN=BOTTOM ALT="" SRC="img68.gif">, which define
+<b>g</b>, are obtained
+from the value <IMG ALIGN=MIDDLE ALT="" SRC="img69.gif">,
+the gradient <IMG ALIGN=MIDDLE ALT="" SRC="img70.gif">,
+as well as the second derivative along the gradient,
+<IMG ALIGN=MIDDLE ALT="" SRC="img71.gif">
+(where <b>J</b>
+is the Jacobian matrix of
+<b>f</b> at
+<IMG ALIGN=MIDDLE ALT="" SRC="img72.gif">),
+<P><IMG ALIGN=BOTTOM ALT="" SRC="img73.gif"><P>
+The intersection point <IMG ALIGN=MIDDLE ALT="" SRC="img74.gif">, approximated by
+requiring <IMG ALIGN=MIDDLE ALT="" SRC="img75.gif">,
+can now be calculated analytically, and the distance <b>r</b> we are interested in
+reads
+<P><IMG ALIGN=BOTTOM ALT="" SRC="img76.gif"><P>
+<P>
+As a rule of thumb, all distances required in an MD-simulation are
+computed with an error smaller than 0.2 Å, which becomes even smaller
+(0.02 Å) for water molecules close to the surface.
+<P>
+Through a similar approximation, also the average curvature
+of the solvent at the intersection point, which may enter the
+boundary forces as a second parameter, can be obtained.
+<P>
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
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+<!DOCTYPE HTML PUBLIC "-//W3O//DTD W3 HTML 2.0//EN">
+<!Converted with LaTeX2HTML 95.1 (Fri Jan 20 1995) by Nikos Drakos (nikos at cbl.leeds.ac.uk), CBLU, University of Leeds >
+<HR>
+<CENTER>
+<A href="t0_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t0_ss.gif"></A>
+<IMG ALIGN=MIDDLE ALT=" " SRC="solvate.gif">
+<A href="t8_l.gif"><IMG ALIGN=MIDDLE ALT=" " SRC="t8_ss.gif"></A><BR>
+</CENTER>
+<HR>
+<HEAD>
+<TITLE> General License Agreement and Lack of Warranty</TITLE>
+</HEAD>
+<BODY>
+<meta name="description" value=" General License Agreement and Lack of Warranty">
+<meta name="keywords" value="docu">
+<meta name="resource-type" value="document">
+<meta name="distribution" value="global">
+<P>
+<H1><A NAME=SECTION00080000000000000000> General License Agreement and Lack of Warranty</A></H1>
+<P>
+
+This software is distributed in the hope that it will be useful
+but <em> without any warranty</em>. The author does not accept responsibility
+to anyone for the consequences of using it or for whether it serves
+any particular purpose or works at all. No warranty is made about
+the software or its performance.
+<P>
+Use and copying of this software and the preparation of derivative
+works based on this software are permitted, so long as the following
+conditions are met:
+<UL><LI>
+The copyright notice and this entire notice are included intact
+and prominently carried on all copies and supporting documentation.
+<LI>
+No fees or compensation are charged for use, copies, or
+access to this software. You may charge a nominal
+distribution fee for the physical act of transferring a
+copy, but you may not charge for the program itself.
+<LI>
+If you modify this software, you must cause the modified
+file(s) to carry prominent notices
+describing the changes, who made the changes, and the date
+of those changes. Please do inform the author about
+major modifications.
+<LI>
+Any work distributed or published that in whole or in part
+contains or is a derivative of this software or any part
+thereof is subject to the terms of this agreement. The
+aggregation of another unrelated program with this software
+or its derivative on a volume of storage or distribution
+medium does not bring the other program under the scope
+of these terms.
+</UL>
+This software is made available <em> as is</em>, and is distributed without
+warranty of any kind, either expressed or implied.
+In no event will the author or his institutions be liable to you
+for damages, including lost profits, lost monies, or other special,
+incidental or consequential damages arising out of or in connection
+with the use or inability to use (including but not limited to loss of
+data or data being rendered inaccurate or losses sustained by third
+parties or a failure of the program to operate as documented) the
+program, even if you have been advised of the possibility of such
+damages, or for any claim by any other party, whether in an action of
+contract, negligence, or other tortuous action.
+<P>
+<tt> SOLVATE</tt> is written by Helmut Grubmüller,
+Theoretical Biophysics Group, Institut für Medizinische Optik,
+Ludwig-Maximilians-Universität München, München, Germany.
+Copyright © 1996. All rights reserved.
+
+
+<BR> <HR>
+<P><ADDRESS>
+<I>Helmut Grubmueller <BR>
+Wed Jun 19 19:00:00 MET DST 1996</I>
+</ADDRESS>
+</BODY>
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--- /dev/null
+++ b/globh.pdb
@@ -0,0 +1,3406 @@
+REMARK FILENAME="globh.pdb"
+REMARK - parameter file PARAM19 -
+REMARK PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
+REMARK TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
+REMARK JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
+REMARK DATE:14-Jun-96 15:16:45 created by user: grubi
+ATOM 1 N ASP 1 23.963 -0.947 -1.031 20.00 3.40 1VFB
+ATOM 2 H ASP 1 23.897 -0.434 -0.199 0.00 0.00 1VFB
+ATOM 3 CA ASP 1 25.119 -0.797 -1.881 20.00 3.40 1VFB
+ATOM 4 CB ASP 1 24.721 -0.606 -3.341 20.00 3.40 1VFB
+ATOM 5 CG ASP 1 24.061 -1.777 -4.067 20.00 3.40 1VFB
+ATOM 6 OD1 ASP 1 23.841 -2.849 -3.496 20.00 3.40 1VFB
+ATOM 7 OD2 ASP 1 23.798 -1.612 -5.255 20.00 3.40 1VFB
+ATOM 8 C ASP 1 25.715 0.493 -1.356 20.00 3.40 1VFB
+ATOM 9 O ASP 1 24.964 1.396 -0.971 20.00 3.40 1VFB
+ATOM 10 N ILE 2 27.025 0.577 -1.277 20.00 3.40 1VFB
+ATOM 11 H ILE 2 27.067 -0.211 -0.696 0.00 0.00 1VFB
+ATOM 12 CA ILE 2 27.669 1.808 -0.873 20.00 3.40 1VFB
+ATOM 13 CB ILE 2 29.055 1.427 -0.269 20.00 3.40 1VFB
+ATOM 14 CG2 ILE 2 29.938 2.651 -0.002 20.00 3.40 1VFB
+ATOM 15 CG1 ILE 2 28.773 0.662 1.033 20.00 3.40 1VFB
+ATOM 16 CD ILE 2 29.941 -0.070 1.710 20.00 3.40 1VFB
+ATOM 17 C ILE 2 27.740 2.665 -2.147 20.00 3.40 1VFB
+ATOM 18 O ILE 2 28.123 2.164 -3.216 20.00 3.40 1VFB
+ATOM 19 N VAL 3 27.341 3.933 -2.058 20.00 3.40 1VFB
+ATOM 20 H VAL 3 26.904 4.189 -1.219 0.00 0.00 1VFB
+ATOM 21 CA VAL 3 27.378 4.863 -3.168 20.00 3.40 1VFB
+ATOM 22 CB VAL 3 25.960 5.497 -3.219 20.00 3.40 1VFB
+ATOM 23 CG1 VAL 3 25.958 6.840 -3.959 20.00 3.40 1VFB
+ATOM 24 CG2 VAL 3 25.033 4.512 -3.911 20.00 3.40 1VFB
+ATOM 25 C VAL 3 28.520 5.860 -2.883 20.00 3.40 1VFB
+ATOM 26 O VAL 3 28.799 6.162 -1.711 20.00 3.40 1VFB
+ATOM 27 N LEU 4 29.210 6.380 -3.898 20.00 3.40 1VFB
+ATOM 28 H LEU 4 28.408 6.618 -4.408 0.00 0.00 1VFB
+ATOM 29 CA LEU 4 30.272 7.355 -3.716 20.00 3.40 1VFB
+ATOM 30 CB LEU 4 31.579 6.852 -4.367 20.00 3.40 1VFB
+ATOM 31 CG LEU 4 32.169 5.537 -3.756 20.00 3.40 1VFB
+ATOM 32 CD LEU 4 33.058 4.825 -4.763 20.00 3.40 1VFB
+ATOM 33 CD2 LEU 4 32.972 5.867 -2.513 20.00 3.40 1VFB
+ATOM 34 C LEU 4 29.846 8.662 -4.347 20.00 3.40 1VFB
+ATOM 35 O LEU 4 29.410 8.703 -5.500 20.00 3.40 1VFB
+ATOM 36 N THR 5 29.953 9.725 -3.552 20.00 3.40 1VFB
+ATOM 37 H THR 5 30.213 9.555 -2.623 0.00 0.00 1VFB
+ATOM 38 CA THR 5 29.605 11.071 -3.975 20.00 3.40 1VFB
+ATOM 39 CB THR 5 28.828 11.779 -2.835 20.00 3.40 1VFB
+ATOM 40 OG1 THR 5 27.680 10.993 -2.516 20.00 3.40 1VFB
+ATOM 41 HG1 THR 5 27.187 11.418 -1.811 0.00 0.00 1VFB
+ATOM 42 CG2 THR 5 28.408 13.164 -3.244 20.00 3.40 1VFB
+ATOM 43 C THR 5 30.933 11.764 -4.252 20.00 3.40 1VFB
+ATOM 44 O THR 5 31.714 11.989 -3.322 20.00 3.40 1VFB
+ATOM 45 N GLN 6 31.225 12.091 -5.497 20.00 3.40 1VFB
+ATOM 46 H GLN 6 31.068 11.810 -4.571 0.00 0.00 1VFB
+ATOM 47 CA GLN 6 32.498 12.711 -5.868 20.00 3.40 1VFB
+ATOM 48 CB GLN 6 33.044 11.990 -7.098 20.00 3.40 1VFB
+ATOM 49 CG GLN 6 34.397 12.505 -7.590 20.00 3.40 1VFB
+ATOM 50 CD GLN 6 35.066 11.533 -8.550 20.00 3.40 1VFB
+ATOM 51 OE1 GLN 6 34.644 10.389 -8.771 20.00 3.40 1VFB
+ATOM 52 NE2 GLN 6 36.113 11.962 -9.231 20.00 3.40 1VFB
+ATOM 53 HE21 GLN 6 36.434 12.880 -9.109 0.00 0.00 1VFB
+ATOM 54 HE22 GLN 6 36.540 11.333 -9.848 0.00 0.00 1VFB
+ATOM 55 C GLN 6 32.288 14.199 -6.157 20.00 3.40 1VFB
+ATOM 56 O GLN 6 31.236 14.557 -6.693 20.00 3.40 1VFB
+ATOM 57 N SER 7 33.183 15.091 -5.742 20.00 3.40 1VFB
+ATOM 58 H SER 7 33.095 14.388 -6.419 0.00 0.00 1VFB
+ATOM 59 CA SER 7 33.011 16.468 -6.111 20.00 3.40 1VFB
+ATOM 60 CB SER 7 32.113 17.247 -5.084 20.00 3.40 1VFB
+ATOM 61 OG SER 7 32.589 17.220 -3.760 20.00 3.40 1VFB
+ATOM 62 HG SER 7 31.991 17.714 -3.194 0.00 0.00 1VFB
+ATOM 63 C SER 7 34.401 17.073 -6.190 20.00 3.40 1VFB
+ATOM 64 O SER 7 35.353 16.548 -5.584 20.00 3.40 1VFB
+ATOM 65 N PRO 8 34.608 18.160 -6.953 20.00 3.40 1VFB
+ATOM 66 CD PRO 8 35.895 18.853 -7.046 20.00 3.40 1VFB
+ATOM 67 CA PRO 8 33.586 18.802 -7.772 20.00 3.40 1VFB
+ATOM 68 CB PRO 8 34.132 20.209 -7.934 20.00 3.40 1VFB
+ATOM 69 CG PRO 8 35.617 19.947 -8.056 20.00 3.40 1VFB
+ATOM 70 C PRO 8 33.333 18.052 -9.077 20.00 3.40 1VFB
+ATOM 71 O PRO 8 34.063 17.103 -9.384 20.00 3.40 1VFB
+ATOM 72 N ALA 9 32.295 18.437 -9.822 20.00 3.40 1VFB
+ATOM 73 H ALA 9 31.584 18.948 -9.383 0.00 0.00 1VFB
+ATOM 74 CA ALA 9 32.069 17.859 -11.133 20.00 3.40 1VFB
+ATOM 75 CB ALA 9 30.680 18.268 -11.642 20.00 3.40 1VFB
+ATOM 76 C ALA 9 33.140 18.305 -12.144 20.00 3.40 1VFB
+ATOM 77 O ALA 9 33.539 17.504 -12.988 20.00 3.40 1VFB
+ATOM 78 N SER 10 33.619 19.543 -12.096 20.00 3.40 1VFB
+ATOM 79 H SER 10 32.675 19.687 -12.318 0.00 0.00 1VFB
+ATOM 80 CA SER 10 34.670 20.102 -12.958 20.00 3.40 1VFB
+ATOM 81 CB SER 10 34.137 20.950 -14.082 20.00 3.40 1VFB
+ATOM 82 OG SER 10 33.377 20.134 -14.946 20.00 3.40 1VFB
+ATOM 83 HG SER 10 32.647 19.744 -14.459 0.00 0.00 1VFB
+ATOM 84 C SER 10 35.495 21.048 -12.106 20.00 3.40 1VFB
+ATOM 85 O SER 10 34.988 21.583 -11.105 20.00 3.40 1VFB
+ATOM 86 N LEU 11 36.746 21.228 -12.496 20.00 3.40 1VFB
+ATOM 87 H LEU 11 35.824 21.530 -12.637 0.00 0.00 1VFB
+ATOM 88 CA LEU 11 37.717 22.117 -11.863 20.00 3.40 1VFB
+ATOM 89 CB LEU 11 38.836 21.392 -11.122 20.00 3.40 1VFB
+ATOM 90 CG LEU 11 38.795 20.914 -9.704 20.00 3.40 1VFB
+ATOM 91 CD LEU 11 39.564 19.619 -9.589 20.00 3.40 1VFB
+ATOM 92 CD2 LEU 11 39.381 21.988 -8.795 20.00 3.40 1VFB
+ATOM 93 C LEU 11 38.424 22.801 -13.026 20.00 3.40 1VFB
+ATOM 94 O LEU 11 38.809 22.081 -13.962 20.00 3.40 1VFB
+ATOM 95 N SER 12 38.614 24.122 -13.031 20.00 3.40 1VFB
+ATOM 96 H SER 12 38.099 23.317 -13.250 0.00 0.00 1VFB
+ATOM 97 CA SER 12 39.432 24.769 -14.057 20.00 3.40 1VFB
+ATOM 98 CB SER 12 38.805 26.061 -14.563 20.00 3.40 1VFB
+ATOM 99 OG SER 12 37.558 25.807 -15.194 20.00 3.40 1VFB
+ATOM 100 HG SER 12 37.690 25.216 -15.939 0.00 0.00 1VFB
+ATOM 101 C SER 12 40.728 25.100 -13.343 20.00 3.40 1VFB
+ATOM 102 O SER 12 40.686 25.642 -12.230 20.00 3.40 1VFB
+ATOM 103 N ALA 13 41.886 24.788 -13.909 20.00 3.40 1VFB
+ATOM 104 H ALA 13 41.067 24.660 -13.387 0.00 0.00 1VFB
+ATOM 105 CA ALA 13 43.145 25.018 -13.235 20.00 3.40 1VFB
+ATOM 106 CB ALA 13 43.561 23.793 -12.444 20.00 3.40 1VFB
+ATOM 107 C ALA 13 44.257 25.319 -14.240 20.00 3.40 1VFB
+ATOM 108 O ALA 13 44.225 24.910 -15.406 20.00 3.40 1VFB
+ATOM 109 N SER 14 45.248 26.045 -13.757 20.00 3.40 1VFB
+ATOM 110 H SER 14 45.093 26.497 -12.902 0.00 0.00 1VFB
+ATOM 111 CA SER 14 46.421 26.350 -14.529 20.00 3.40 1VFB
+ATOM 112 CB SER 14 46.945 27.761 -14.217 20.00 3.40 1VFB
+ATOM 113 OG SER 14 45.939 28.736 -14.421 20.00 3.40 1VFB
+ATOM 114 HG SER 14 45.650 28.712 -15.336 0.00 0.00 1VFB
+ATOM 115 C SER 14 47.490 25.349 -14.125 20.00 3.40 1VFB
+ATOM 116 O SER 14 47.445 24.778 -13.033 20.00 3.40 1VFB
+ATOM 117 N VAL 15 48.473 25.153 -15.007 20.00 3.40 1VFB
+ATOM 118 H VAL 15 47.595 24.717 -15.003 0.00 0.00 1VFB
+ATOM 119 CA VAL 15 49.668 24.381 -14.722 20.00 3.40 1VFB
+ATOM 120 CB VAL 15 50.593 24.342 -15.986 20.00 3.40 1VFB
+ATOM 121 CG1 VAL 15 51.955 23.715 -15.678 20.00 3.40 1VFB
+ATOM 122 CG2 VAL 15 49.890 23.513 -17.069 20.00 3.40 1VFB
+ATOM 123 C VAL 15 50.369 25.048 -13.549 20.00 3.40 1VFB
+ATOM 124 O VAL 15 50.507 26.277 -13.425 20.00 3.40 1VFB
+ATOM 125 N GLY 16 50.737 24.190 -12.623 20.00 3.40 1VFB
+ATOM 126 H GLY 16 49.768 24.333 -12.663 0.00 0.00 1VFB
+ATOM 127 CA GLY 16 51.480 24.632 -11.480 20.00 3.40 1VFB
+ATOM 128 C GLY 16 50.554 24.780 -10.295 20.00 3.40 1VFB
+ATOM 129 O GLY 16 51.103 24.854 -9.198 20.00 3.40 1VFB
+ATOM 130 N GLU 17 49.223 24.861 -10.441 20.00 3.40 1VFB
+ATOM 131 H GLU 17 50.182 24.713 -10.305 0.00 0.00 1VFB
+ATOM 132 CA GLU 17 48.319 24.857 -9.304 20.00 3.40 1VFB
+ATOM 133 CB GLU 17 46.935 25.187 -9.736 20.00 3.40 1VFB
+ATOM 134 CG GLU 17 46.697 26.649 -9.999 20.00 3.40 1VFB
+ATOM 135 CD GLU 17 45.260 26.976 -10.409 20.00 3.40 1VFB
+ATOM 136 OE1 GLU 17 44.310 26.428 -9.835 20.00 3.40 1VFB
+ATOM 137 OE2 GLU 17 45.094 27.792 -11.316 20.00 3.40 1VFB
+ATOM 138 C GLU 17 48.240 23.507 -8.579 20.00 3.40 1VFB
+ATOM 139 O GLU 17 48.578 22.452 -9.131 20.00 3.40 1VFB
+ATOM 140 N THR 18 47.826 23.507 -7.318 20.00 3.40 1VFB
+ATOM 141 H THR 18 47.215 23.842 -8.007 0.00 0.00 1VFB
+ATOM 142 CA THR 18 47.508 22.277 -6.595 20.00 3.40 1VFB
+ATOM 143 CB THR 18 48.142 22.337 -5.208 20.00 3.40 1VFB
+ATOM 144 OG1 THR 18 49.544 22.192 -5.450 20.00 3.40 1VFB
+ATOM 145 HG1 THR 18 49.848 22.907 -6.014 0.00 0.00 1VFB
+ATOM 146 CG2 THR 18 47.643 21.275 -4.242 20.00 3.40 1VFB
+ATOM 147 C THR 18 45.977 22.184 -6.515 20.00 3.40 1VFB
+ATOM 148 O THR 18 45.302 23.199 -6.298 20.00 3.40 1VFB
+ATOM 149 N VAL 19 45.372 21.010 -6.706 20.00 3.40 1VFB
+ATOM 150 H VAL 19 45.956 20.256 -6.480 0.00 0.00 1VFB
+ATOM 151 CA VAL 19 43.923 20.850 -6.658 20.00 3.40 1VFB
+ATOM 152 CB VAL 19 43.284 20.653 -8.074 20.00 3.40 1VFB
+ATOM 153 CG1 VAL 19 43.527 21.923 -8.891 20.00 3.40 1VFB
+ATOM 154 CG2 VAL 19 43.819 19.389 -8.766 20.00 3.40 1VFB
+ATOM 155 C VAL 19 43.600 19.615 -5.813 20.00 3.40 1VFB
+ATOM 156 O VAL 19 44.481 18.768 -5.590 20.00 3.40 1VFB
+ATOM 157 N THR 20 42.366 19.471 -5.346 20.00 3.40 1VFB
+ATOM 158 H THR 20 42.646 19.314 -6.272 0.00 0.00 1VFB
+ATOM 159 CA THR 20 41.955 18.351 -4.509 20.00 3.40 1VFB
+ATOM 160 CB THR 20 41.807 18.787 -3.063 20.00 3.40 1VFB
+ATOM 161 OG1 THR 20 43.033 19.414 -2.703 20.00 3.40 1VFB
+ATOM 162 HG1 THR 20 42.986 19.708 -1.790 0.00 0.00 1VFB
+ATOM 163 CG2 THR 20 41.530 17.616 -2.129 20.00 3.40 1VFB
+ATOM 164 C THR 20 40.623 17.848 -4.995 20.00 3.40 1VFB
+ATOM 165 O THR 20 39.740 18.666 -5.271 20.00 3.40 1VFB
+ATOM 166 N ILE 21 40.425 16.535 -5.093 20.00 3.40 1VFB
+ATOM 167 H ILE 21 41.282 16.168 -5.395 0.00 0.00 1VFB
+ATOM 168 CA ILE 21 39.172 15.954 -5.571 20.00 3.40 1VFB
+ATOM 169 CB ILE 21 39.423 15.071 -6.822 20.00 3.40 1VFB
+ATOM 170 CG2 ILE 21 38.119 14.363 -7.239 20.00 3.40 1VFB
+ATOM 171 CG1 ILE 21 39.930 15.947 -7.969 20.00 3.40 1VFB
+ATOM 172 CD ILE 21 40.546 15.172 -9.175 20.00 3.40 1VFB
+ATOM 173 C ILE 21 38.669 15.092 -4.414 20.00 3.40 1VFB
+ATOM 174 O ILE 21 39.515 14.447 -3.790 20.00 3.40 1VFB
+ATOM 175 N THR 22 37.380 15.035 -4.059 20.00 3.40 1VFB
+ATOM 176 H THR 22 38.289 15.402 -4.061 0.00 0.00 1VFB
+ATOM 177 CA THR 22 36.939 14.193 -2.959 20.00 3.40 1VFB
+ATOM 178 CB THR 22 36.415 15.097 -1.809 20.00 3.40 1VFB
+ATOM 179 OG1 THR 22 35.269 15.799 -2.292 20.00 3.40 1VFB
+ATOM 180 HG1 THR 22 34.594 15.169 -2.554 0.00 0.00 1VFB
+ATOM 181 CG2 THR 22 37.431 16.139 -1.385 20.00 3.40 1VFB
+ATOM 182 C THR 22 35.891 13.160 -3.319 20.00 3.40 1VFB
+ATOM 183 O THR 22 35.093 13.345 -4.242 20.00 3.40 1VFB
+ATOM 184 N CYS 23 35.898 12.048 -2.629 20.00 3.40 1VFB
+ATOM 185 H CYS 23 36.704 11.862 -2.104 0.00 0.00 1VFB
+ATOM 186 CA CYS 23 34.879 11.041 -2.764 20.00 3.40 1VFB
+ATOM 187 CB CYS 23 35.421 9.763 -3.415 20.00 3.40 1VFB
+ATOM 188 SG CYS 23 35.279 9.926 -5.224 20.00 3.40 1VFB
+ATOM 189 C CYS 23 34.402 10.720 -1.368 20.00 3.40 1VFB
+ATOM 190 O CYS 23 35.216 10.443 -0.483 20.00 3.40 1VFB
+ATOM 191 N ARG 24 33.105 10.798 -1.127 20.00 3.40 1VFB
+ATOM 192 H ARG 24 33.420 10.100 -1.739 0.00 0.00 1VFB
+ATOM 193 CA ARG 24 32.583 10.439 0.167 20.00 3.40 1VFB
+ATOM 194 CB ARG 24 31.788 11.631 0.699 20.00 3.40 1VFB
+ATOM 195 CG ARG 24 30.884 11.285 1.890 20.00 3.40 1VFB
+ATOM 196 CD ARG 24 30.165 12.449 2.578 20.00 3.40 1VFB
+ATOM 197 NE ARG 24 29.498 13.397 1.692 20.00 3.40 1VFB
+ATOM 198 HE ARG 24 29.935 14.262 1.551 0.00 0.00 1VFB
+ATOM 199 CZ ARG 24 28.340 13.186 1.055 20.00 3.40 1VFB
+ATOM 200 NH1 ARG 24 27.626 12.068 1.191 20.00 3.40 1VFB
+ATOM 201 HH11 ARG 24 27.950 11.338 1.792 0.00 0.00 1VFB
+ATOM 202 HH12 ARG 24 26.766 11.960 0.692 0.00 0.00 1VFB
+ATOM 203 NH2 ARG 24 27.876 14.146 0.255 20.00 3.40 1VFB
+ATOM 204 HH21 ARG 24 28.391 14.996 0.144 0.00 0.00 1VFB
+ATOM 205 HH22 ARG 24 27.013 14.016 -0.234 0.00 0.00 1VFB
+ATOM 206 C ARG 24 31.742 9.192 0.003 20.00 3.40 1VFB
+ATOM 207 O ARG 24 30.869 9.139 -0.863 20.00 3.40 1VFB
+ATOM 208 N ALA 25 31.995 8.163 0.792 20.00 3.40 1VFB
+ATOM 209 H ALA 25 32.004 8.708 1.607 0.00 0.00 1VFB
+ATOM 210 CA ALA 25 31.231 6.921 0.754 20.00 3.40 1VFB
+ATOM 211 CB ALA 25 32.124 5.783 1.180 20.00 3.40 1VFB
+ATOM 212 C ALA 25 30.002 6.926 1.673 20.00 3.40 1VFB
+ATOM 213 O ALA 25 30.101 7.449 2.778 20.00 3.40 1VFB
+ATOM 214 N SER 26 28.843 6.362 1.303 20.00 3.40 1VFB
+ATOM 215 H SER 26 28.754 6.130 0.355 0.00 0.00 1VFB
+ATOM 216 CA SER 26 27.689 6.308 2.171 20.00 3.40 1VFB
+ATOM 217 CB SER 26 26.456 5.930 1.359 20.00 3.40 1VFB
+ATOM 218 OG SER 26 26.637 4.678 0.699 20.00 3.40 1VFB
+ATOM 219 HG SER 26 27.389 4.735 0.105 0.00 0.00 1VFB
+ATOM 220 C SER 26 27.872 5.308 3.319 20.00 3.40 1VFB
+ATOM 221 O SER 26 27.055 5.262 4.249 20.00 3.40 1VFB
+ATOM 222 N GLY 27 28.923 4.489 3.314 20.00 3.40 1VFB
+ATOM 223 H GLY 27 28.011 4.587 2.969 0.00 0.00 1VFB
+ATOM 224 CA GLY 27 29.190 3.577 4.396 20.00 3.40 1VFB
+ATOM 225 C GLY 27 30.669 3.343 4.447 20.00 3.40 1VFB
+ATOM 226 O GLY 27 31.370 3.639 3.467 20.00 3.40 1VFB
+ATOM 227 N ASN 28 31.177 2.856 5.583 20.00 3.40 1VFB
+ATOM 228 H ASN 28 30.840 3.709 5.238 0.00 0.00 1VFB
+ATOM 229 CA ASN 28 32.615 2.654 5.755 20.00 3.40 1VFB
+ATOM 230 CB ASN 28 32.876 2.157 7.167 20.00 3.40 1VFB
+ATOM 231 CG ASN 28 34.324 2.099 7.594 20.00 3.40 1VFB
+ATOM 232 OD1 ASN 28 35.268 2.367 6.845 20.00 3.40 1VFB
+ATOM 233 ND2 ASN 28 34.584 1.642 8.811 20.00 3.40 1VFB
+ATOM 234 HD21 ASN 28 33.850 1.358 9.395 0.00 0.00 1VFB
+ATOM 235 HD22 ASN 28 35.522 1.604 9.089 0.00 0.00 1VFB
+ATOM 236 C ASN 28 33.165 1.646 4.741 20.00 3.40 1VFB
+ATOM 237 O ASN 28 32.667 0.513 4.629 20.00 3.40 1VFB
+ATOM 238 N ILE 29 34.120 2.070 3.922 20.00 3.40 1VFB
+ATOM 239 H ILE 29 34.182 1.883 4.882 0.00 0.00 1VFB
+ATOM 240 CA ILE 29 34.721 1.156 2.963 20.00 3.40 1VFB
+ATOM 241 CB ILE 29 34.797 1.790 1.536 20.00 3.40 1VFB
+ATOM 242 CG2 ILE 29 33.368 1.872 1.012 20.00 3.40 1VFB
+ATOM 243 CG1 ILE 29 35.465 3.158 1.508 20.00 3.40 1VFB
+ATOM 244 CD ILE 29 35.661 3.646 0.049 20.00 3.40 1VFB
+ATOM 245 C ILE 29 36.093 0.678 3.396 20.00 3.40 1VFB
+ATOM 246 O ILE 29 36.791 -0.020 2.650 20.00 3.40 1VFB
+ATOM 247 N HIS 30 36.509 1.061 4.616 20.00 3.40 1VFB
+ATOM 248 H HIS 30 35.796 0.450 4.335 0.00 0.00 1VFB
+ATOM 249 CA HIS 30 37.711 0.535 5.256 20.00 3.40 1VFB
+ATOM 250 CB HIS 30 37.499 -0.963 5.598 20.00 3.40 1VFB
+ATOM 251 CG HIS 30 36.388 -1.259 6.588 20.00 3.40 1VFB
+ATOM 252 CD2 HIS 30 35.062 -1.379 6.263 20.00 3.40 1VFB
+ATOM 253 ND1 HIS 30 36.498 -1.384 7.906 20.00 3.40 1VFB
+ATOM 254 HD1 HIS 30 37.325 -1.343 8.420 0.00 0.00 1VFB
+ATOM 255 CE1 HIS 30 35.302 -1.572 8.389 20.00 3.40 1VFB
+ATOM 256 NE2 HIS 30 34.450 -1.568 7.403 20.00 3.40 1VFB
+ATOM 257 HE2 HIS 30 33.486 -1.690 7.502 0.00 0.00 1VFB
+ATOM 258 C HIS 30 39.017 0.678 4.452 20.00 3.40 1VFB
+ATOM 259 O HIS 30 39.825 -0.259 4.413 20.00 3.40 1VFB
+ATOM 260 N ASN 31 39.215 1.822 3.772 20.00 3.40 1VFB
+ATOM 261 H ASN 31 38.384 1.540 3.336 0.00 0.00 1VFB
+ATOM 262 CA ASN 31 40.395 2.147 2.962 20.00 3.40 1VFB
+ATOM 263 CB ASN 31 41.727 1.856 3.683 20.00 3.40 1VFB
+ATOM 264 CG ASN 31 42.229 2.999 4.528 20.00 3.40 1VFB
+ATOM 265 OD1 ASN 31 41.567 3.428 5.462 20.00 3.40 1VFB
+ATOM 266 ND2 ASN 31 43.406 3.569 4.333 20.00 3.40 1VFB
+ATOM 267 HD21 ASN 31 43.992 3.250 3.615 0.00 0.00 1VFB
+ATOM 268 HD22 ASN 31 43.655 4.306 4.927 0.00 0.00 1VFB
+ATOM 269 C ASN 31 40.501 1.458 1.616 20.00 3.40 1VFB
+ATOM 270 O ASN 31 41.493 1.670 0.929 20.00 3.40 1VFB
+ATOM 271 N TYR 32 39.537 0.643 1.163 20.00 3.40 1VFB
+ATOM 272 H TYR 32 38.873 0.392 1.839 0.00 0.00 1VFB
+ATOM 273 CA TYR 32 39.579 -0.062 -0.121 20.00 3.40 1VFB
+ATOM 274 CB TYR 32 38.711 -1.359 -0.103 20.00 3.40 1VFB
+ATOM 275 CG TYR 32 39.465 -2.452 0.614 20.00 3.40 1VFB
+ATOM 276 CD TYR 32 40.376 -3.237 -0.075 20.00 3.40 1VFB
+ATOM 277 CE1 TYR 32 41.086 -4.213 0.608 20.00 3.40 1VFB
+ATOM 278 CD2 TYR 32 39.264 -2.644 1.969 20.00 3.40 1VFB
+ATOM 279 CE2 TYR 32 39.972 -3.617 2.663 20.00 3.40 1VFB
+ATOM 280 CZ TYR 32 40.878 -4.405 1.972 20.00 3.40 1VFB
+ATOM 281 OH TYR 32 41.538 -5.432 2.642 20.00 3.40 1VFB
+ATOM 282 HH TYR 32 41.252 -5.453 3.558 0.00 0.00 1VFB
+ATOM 283 C TYR 32 39.026 0.896 -1.164 20.00 3.40 1VFB
+ATOM 284 O TYR 32 37.881 0.792 -1.602 20.00 3.40 1VFB
+ATOM 285 N LEU 33 39.835 1.862 -1.550 20.00 3.40 1VFB
+ATOM 286 H LEU 33 39.585 0.921 -1.663 0.00 0.00 1VFB
+ATOM 287 CA LEU 33 39.384 2.847 -2.502 20.00 3.40 1VFB
+ATOM 288 CB LEU 33 38.986 4.167 -1.771 20.00 3.40 1VFB
+ATOM 289 CG LEU 33 38.504 5.268 -2.736 20.00 3.40 1VFB
+ATOM 290 CD LEU 33 37.047 5.522 -2.562 20.00 3.40 1VFB
+ATOM 291 CD2 LEU 33 39.307 6.527 -2.503 20.00 3.40 1VFB
+ATOM 292 C LEU 33 40.542 3.086 -3.476 20.00 3.40 1VFB
+ATOM 293 O LEU 33 41.712 3.166 -3.082 20.00 3.40 1VFB
+ATOM 294 N ALA 34 40.201 3.212 -4.744 20.00 3.40 1VFB
+ATOM 295 H ALA 34 40.092 2.317 -4.360 0.00 0.00 1VFB
+ATOM 296 CA ALA 34 41.168 3.434 -5.807 20.00 3.40 1VFB
+ATOM 297 CB ALA 34 41.252 2.170 -6.690 20.00 3.40 1VFB
+ATOM 298 C ALA 34 40.785 4.643 -6.673 20.00 3.40 1VFB
+ATOM 299 O ALA 34 39.610 5.019 -6.773 20.00 3.40 1VFB
+ATOM 300 N TRP 35 41.767 5.294 -7.288 20.00 3.40 1VFB
+ATOM 301 H TRP 35 41.693 5.402 -6.317 0.00 0.00 1VFB
+ATOM 302 CA TRP 35 41.554 6.430 -8.161 20.00 3.40 1VFB
+ATOM 303 CB TRP 35 42.250 7.684 -7.613 20.00 3.40 1VFB
+ATOM 304 CG TRP 35 41.632 8.266 -6.337 20.00 3.40 1VFB
+ATOM 305 CD2 TRP 35 40.624 9.192 -6.271 20.00 3.40 1VFB
+ATOM 306 CE2 TRP 35 40.516 9.408 -4.887 20.00 3.40 1VFB
+ATOM 307 CE3 TRP 35 39.801 9.854 -7.162 20.00 3.40 1VFB
+ATOM 308 CD TRP 35 42.118 7.933 -5.097 20.00 3.40 1VFB
+ATOM 309 NE1 TRP 35 41.426 8.648 -4.235 20.00 3.40 1VFB
+ATOM 310 HE1 TRP 35 41.551 8.632 -3.267 0.00 0.00 1VFB
+ATOM 311 CZ2 TRP 35 39.598 10.321 -4.377 20.00 3.40 1VFB
+ATOM 312 CZ3 TRP 35 38.881 10.760 -6.640 20.00 3.40 1VFB
+ATOM 313 CH2 TRP 35 38.774 10.990 -5.265 20.00 3.40 1VFB
+ATOM 314 C TRP 35 42.120 6.110 -9.534 20.00 3.40 1VFB
+ATOM 315 O TRP 35 43.174 5.479 -9.660 20.00 3.40 1VFB
+ATOM 316 N TYR 36 41.421 6.520 -10.561 20.00 3.40 1VFB
+ATOM 317 H TYR 36 41.149 7.408 -10.249 0.00 0.00 1VFB
+ATOM 318 CA TYR 36 41.810 6.323 -11.956 20.00 3.40 1VFB
+ATOM 319 CB TYR 36 40.818 5.378 -12.732 20.00 3.40 1VFB
+ATOM 320 CG TYR 36 40.637 4.020 -12.092 20.00 3.40 1VFB
+ATOM 321 CD TYR 36 41.478 2.968 -12.407 20.00 3.40 1VFB
+ATOM 322 CE1 TYR 36 41.325 1.761 -11.749 20.00 3.40 1VFB
+ATOM 323 CD2 TYR 36 39.628 3.862 -11.146 20.00 3.40 1VFB
+ATOM 324 CE2 TYR 36 39.472 2.655 -10.482 20.00 3.40 1VFB
+ATOM 325 CZ TYR 36 40.325 1.617 -10.799 20.00 3.40 1VFB
+ATOM 326 OH TYR 36 40.213 0.426 -10.129 20.00 3.40 1VFB
+ATOM 327 HH TYR 36 40.870 -0.191 -10.460 0.00 0.00 1VFB
+ATOM 328 C TYR 36 41.815 7.671 -12.683 20.00 3.40 1VFB
+ATOM 329 O TYR 36 41.010 8.561 -12.358 20.00 3.40 1VFB
+ATOM 330 N GLN 37 42.701 7.787 -13.675 20.00 3.40 1VFB
+ATOM 331 H GLN 37 41.858 7.507 -13.262 0.00 0.00 1VFB
+ATOM 332 CA GLN 37 42.723 8.919 -14.582 20.00 3.40 1VFB
+ATOM 333 CB GLN 37 44.134 9.471 -14.712 20.00 3.40 1VFB
+ATOM 334 CG GLN 37 44.341 10.662 -15.642 20.00 3.40 1VFB
+ATOM 335 CD GLN 37 45.847 10.881 -15.762 20.00 3.40 1VFB
+ATOM 336 OE1 GLN 37 46.418 11.857 -15.278 20.00 3.40 1VFB
+ATOM 337 NE2 GLN 37 46.607 9.944 -16.309 20.00 3.40 1VFB
+ATOM 338 HE21 GLN 37 46.202 9.113 -16.635 0.00 0.00 1VFB
+ATOM 339 HE22 GLN 37 47.568 10.120 -16.369 0.00 0.00 1VFB
+ATOM 340 C GLN 37 42.252 8.422 -15.943 20.00 3.40 1VFB
+ATOM 341 O GLN 37 42.637 7.325 -16.368 20.00 3.40 1VFB
+ATOM 342 N GLN 38 41.428 9.184 -16.654 20.00 3.40 1VFB
+ATOM 343 H GLN 38 41.562 8.487 -15.978 0.00 0.00 1VFB
+ATOM 344 CA GLN 38 41.033 8.822 -17.996 20.00 3.40 1VFB
+ATOM 345 CB GLN 38 39.577 8.441 -18.054 20.00 3.40 1VFB
+ATOM 346 CG GLN 38 39.219 7.945 -19.456 20.00 3.40 1VFB
+ATOM 347 CD GLN 38 37.801 7.411 -19.533 20.00 3.40 1VFB
+ATOM 348 OE1 GLN 38 36.888 7.927 -18.870 20.00 3.40 1VFB
+ATOM 349 NE2 GLN 38 37.579 6.368 -20.314 20.00 3.40 1VFB
+ATOM 350 HE21 GLN 38 38.318 5.967 -20.818 0.00 0.00 1VFB
+ATOM 351 HE22 GLN 38 36.663 6.026 -20.362 0.00 0.00 1VFB
+ATOM 352 C GLN 38 41.270 10.038 -18.876 20.00 3.40 1VFB
+ATOM 353 O GLN 38 40.699 11.112 -18.645 20.00 3.40 1VFB
+ATOM 354 N LYS 39 42.199 9.897 -19.810 20.00 3.40 1VFB
+ATOM 355 H LYS 39 41.953 8.990 -20.087 0.00 0.00 1VFB
+ATOM 356 CA LYS 39 42.503 10.916 -20.821 20.00 3.40 1VFB
+ATOM 357 CB LYS 39 43.840 10.690 -21.509 20.00 3.40 1VFB
+ATOM 358 CG LYS 39 45.078 10.698 -20.659 20.00 3.40 1VFB
+ATOM 359 CD LYS 39 45.328 12.135 -20.276 20.00 3.40 1VFB
+ATOM 360 CE LYS 39 46.537 12.186 -19.392 20.00 3.40 1VFB
+ATOM 361 NZ LYS 39 47.777 12.058 -20.130 20.00 3.40 1VFB
+ATOM 362 HZ1 LYS 39 47.853 12.834 -20.818 0.00 0.00 1VFB
+ATOM 363 HZ2 LYS 39 47.789 11.147 -20.632 0.00 0.00 1VFB
+ATOM 364 HZ3 LYS 39 48.579 12.100 -19.470 0.00 0.00 1VFB
+ATOM 365 C LYS 39 41.472 10.831 -21.918 20.00 3.40 1VFB
+ATOM 366 O LYS 39 40.882 9.756 -22.129 20.00 3.40 1VFB
+ATOM 367 N GLN 40 41.254 11.949 -22.612 20.00 3.40 1VFB
+ATOM 368 H GLN 40 40.910 11.765 -21.713 0.00 0.00 1VFB
+ATOM 369 CA GLN 40 40.332 11.995 -23.757 20.00 3.40 1VFB
+ATOM 370 CB GLN 40 40.486 13.272 -24.592 20.00 3.40 1VFB
+ATOM 371 CG GLN 40 39.988 14.591 -23.996 20.00 3.40 1VFB
+ATOM 372 CD GLN 40 40.699 15.818 -24.574 20.00 3.40 1VFB
+ATOM 373 OE1 GLN 40 40.508 16.246 -25.720 20.00 3.40 1VFB
+ATOM 374 NE2 GLN 40 41.609 16.409 -23.814 20.00 3.40 1VFB
+ATOM 375 HE21 GLN 40 41.804 16.058 -22.920 0.00 0.00 1VFB
+ATOM 376 HE22 GLN 40 42.065 17.194 -24.182 0.00 0.00 1VFB
+ATOM 377 C GLN 40 40.583 10.827 -24.715 20.00 3.40 1VFB
+ATOM 378 O GLN 40 41.697 10.625 -25.218 20.00 3.40 1VFB
+ATOM 379 N GLY 41 39.529 10.013 -24.833 20.00 3.40 1VFB
+ATOM 380 H GLY 41 38.890 10.744 -24.962 0.00 0.00 1VFB
+ATOM 381 CA GLY 41 39.497 8.856 -25.712 20.00 3.40 1VFB
+ATOM 382 C GLY 41 40.409 7.699 -25.299 20.00 3.40 1VFB
+ATOM 383 O GLY 41 40.790 6.912 -26.171 20.00 3.40 1VFB
+ATOM 384 N LYS 42 40.797 7.525 -24.035 20.00 3.40 1VFB
+ATOM 385 H LYS 42 41.083 8.453 -23.903 0.00 0.00 1VFB
+ATOM 386 CA LYS 42 41.679 6.434 -23.663 20.00 3.40 1VFB
+ATOM 387 CB LYS 42 43.006 6.944 -23.089 20.00 3.40 1VFB
+ATOM 388 CG LYS 42 43.806 7.902 -23.963 20.00 3.40 1VFB
+ATOM 389 CD LYS 42 44.140 7.250 -25.286 20.00 3.40 1VFB
+ATOM 390 CE LYS 42 44.930 8.213 -26.144 20.00 3.40 1VFB
+ATOM 391 NZ LYS 42 45.584 7.458 -27.200 20.00 3.40 1VFB
+ATOM 392 HZ1 LYS 42 44.866 6.975 -27.777 0.00 0.00 1VFB
+ATOM 393 HZ2 LYS 42 46.222 6.753 -26.778 0.00 0.00 1VFB
+ATOM 394 HZ3 LYS 42 46.133 8.106 -27.800 0.00 0.00 1VFB
+ATOM 395 C LYS 42 40.976 5.643 -22.590 20.00 3.40 1VFB
+ATOM 396 O LYS 42 39.945 6.077 -22.060 20.00 3.40 1VFB
+ATOM 397 N SER 43 41.541 4.477 -22.268 20.00 3.40 1VFB
+ATOM 398 H SER 43 41.180 4.349 -23.170 0.00 0.00 1VFB
+ATOM 399 CA SER 43 41.073 3.632 -21.164 20.00 3.40 1VFB
+ATOM 400 CB SER 43 41.755 2.263 -21.179 20.00 3.40 1VFB
+ATOM 401 OG SER 43 41.567 1.654 -22.435 20.00 3.40 1VFB
+ATOM 402 HG SER 43 41.996 0.795 -22.442 0.00 0.00 1VFB
+ATOM 403 C SER 43 41.422 4.311 -19.840 20.00 3.40 1VFB
+ATOM 404 O SER 43 42.410 5.061 -19.757 20.00 3.40 1VFB
+ATOM 405 N PRO 44 40.660 4.066 -18.763 20.00 3.40 1VFB
+ATOM 406 CD PRO 44 39.356 3.412 -18.765 20.00 3.40 1VFB
+ATOM 407 CA PRO 44 41.038 4.472 -17.435 20.00 3.40 1VFB
+ATOM 408 CB PRO 44 39.893 3.984 -16.552 20.00 3.40 1VFB
+ATOM 409 CG PRO 44 38.722 3.988 -17.492 20.00 3.40 1VFB
+ATOM 410 C PRO 44 42.398 3.854 -17.102 20.00 3.40 1VFB
+ATOM 411 O PRO 44 42.766 2.787 -17.618 20.00 3.40 1VFB
+ATOM 412 N GLN 45 43.172 4.547 -16.282 20.00 3.40 1VFB
+ATOM 413 H GLN 45 42.732 4.150 -17.063 0.00 0.00 1VFB
+ATOM 414 CA GLN 45 44.462 4.071 -15.865 20.00 3.40 1VFB
+ATOM 415 CB GLN 45 45.510 4.941 -16.519 20.00 3.40 1VFB
+ATOM 416 CG GLN 45 46.903 4.486 -16.236 20.00 3.40 1VFB
+ATOM 417 CD GLN 45 47.870 5.658 -16.274 20.00 3.40 1VFB
+ATOM 418 OE1 GLN 45 48.189 6.193 -17.345 20.00 3.40 1VFB
+ATOM 419 NE2 GLN 45 48.338 6.103 -15.102 20.00 3.40 1VFB
+ATOM 420 HE21 GLN 45 48.055 5.675 -14.267 0.00 0.00 1VFB
+ATOM 421 HE22 GLN 45 48.961 6.858 -15.121 0.00 0.00 1VFB
+ATOM 422 C GLN 45 44.526 4.195 -14.343 20.00 3.40 1VFB
+ATOM 423 O GLN 45 44.213 5.262 -13.779 20.00 3.40 1VFB
+ATOM 424 N LEU 46 44.922 3.120 -13.667 20.00 3.40 1VFB
+ATOM 425 H LEU 46 44.868 2.263 -14.139 0.00 0.00 1VFB
+ATOM 426 CA LEU 46 45.080 3.146 -12.237 20.00 3.40 1VFB
+ATOM 427 CB LEU 46 45.450 1.738 -11.722 20.00 3.40 1VFB
+ATOM 428 CG LEU 46 45.633 1.562 -10.211 20.00 3.40 1VFB
+ATOM 429 CD LEU 46 44.303 1.758 -9.495 20.00 3.40 1VFB
+ATOM 430 CD2 LEU 46 46.184 0.177 -9.941 20.00 3.40 1VFB
+ATOM 431 C LEU 46 46.141 4.136 -11.774 20.00 3.40 1VFB
+ATOM 432 O LEU 46 47.288 4.147 -12.246 20.00 3.40 1VFB
+ATOM 433 N LEU 47 45.739 5.015 -10.858 20.00 3.40 1VFB
+ATOM 434 H LEU 47 45.202 5.340 -11.611 0.00 0.00 1VFB
+ATOM 435 CA LEU 47 46.668 5.905 -10.194 20.00 3.40 1VFB
+ATOM 436 CB LEU 47 46.096 7.312 -10.154 20.00 3.40 1VFB
+ATOM 437 CG LEU 47 45.757 8.053 -11.423 20.00 3.40 1VFB
+ATOM 438 CD LEU 47 45.388 9.467 -11.011 20.00 3.40 1VFB
+ATOM 439 CD2 LEU 47 46.920 8.148 -12.365 20.00 3.40 1VFB
+ATOM 440 C LEU 47 47.054 5.522 -8.750 20.00 3.40 1VFB
+ATOM 441 O LEU 47 48.250 5.454 -8.412 20.00 3.40 1VFB
+ATOM 442 N VAL 48 46.037 5.261 -7.907 20.00 3.40 1VFB
+ATOM 443 H VAL 48 45.698 4.525 -8.458 0.00 0.00 1VFB
+ATOM 444 CA VAL 48 46.187 5.084 -6.466 20.00 3.40 1VFB
+ATOM 445 CB VAL 48 45.711 6.369 -5.642 20.00 3.40 1VFB
+ATOM 446 CG1 VAL 48 45.861 6.129 -4.151 20.00 3.40 1VFB
+ATOM 447 CG2 VAL 48 46.532 7.598 -6.009 20.00 3.40 1VFB
+ATOM 448 C VAL 48 45.303 3.922 -6.064 20.00 3.40 1VFB
+ATOM 449 O VAL 48 44.176 3.857 -6.554 20.00 3.40 1VFB
+ATOM 450 N TYR 49 45.763 3.030 -5.205 20.00 3.40 1VFB
+ATOM 451 H TYR 49 45.453 3.576 -5.957 0.00 0.00 1VFB
+ATOM 452 CA TYR 49 44.909 1.972 -4.669 20.00 3.40 1VFB
+ATOM 453 CB TYR 49 45.284 0.615 -5.291 20.00 3.40 1VFB
+ATOM 454 CG TYR 49 46.704 0.108 -5.065 20.00 3.40 1VFB
+ATOM 455 CD TYR 49 47.725 0.416 -5.959 20.00 3.40 1VFB
+ATOM 456 CE1 TYR 49 48.993 -0.097 -5.745 20.00 3.40 1VFB
+ATOM 457 CD2 TYR 49 46.954 -0.690 -3.964 20.00 3.40 1VFB
+ATOM 458 CE2 TYR 49 48.215 -1.188 -3.746 20.00 3.40 1VFB
+ATOM 459 CZ TYR 49 49.223 -0.893 -4.638 20.00 3.40 1VFB
+ATOM 460 OH TYR 49 50.483 -1.399 -4.366 20.00 3.40 1VFB
+ATOM 461 HH TYR 49 50.456 -1.906 -3.551 0.00 0.00 1VFB
+ATOM 462 C TYR 49 45.096 1.958 -3.146 20.00 3.40 1VFB
+ATOM 463 O TYR 49 46.075 2.554 -2.632 20.00 3.40 1VFB
+ATOM 464 N TYR 50 44.184 1.281 -2.421 20.00 3.40 1VFB
+ATOM 465 H TYR 50 44.858 1.846 -2.854 0.00 0.00 1VFB
+ATOM 466 CA TYR 50 44.110 1.219 -0.969 20.00 3.40 1VFB
+ATOM 467 CB TYR 50 45.089 0.171 -0.428 20.00 3.40 1VFB
+ATOM 468 CG TYR 50 44.695 -0.322 0.961 20.00 3.40 1VFB
+ATOM 469 CD TYR 50 43.463 -0.922 1.148 20.00 3.40 1VFB
+ATOM 470 CE1 TYR 50 43.061 -1.316 2.413 20.00 3.40 1VFB
+ATOM 471 CD2 TYR 50 45.540 -0.119 2.030 20.00 3.40 1VFB
+ATOM 472 CE2 TYR 50 45.153 -0.510 3.299 20.00 3.40 1VFB
+ATOM 473 CZ TYR 50 43.918 -1.100 3.477 20.00 3.40 1VFB
+ATOM 474 OH TYR 50 43.540 -1.464 4.751 20.00 3.40 1VFB
+ATOM 475 HH TYR 50 42.665 -1.859 4.725 0.00 0.00 1VFB
+ATOM 476 C TYR 50 44.398 2.576 -0.326 20.00 3.40 1VFB
+ATOM 477 O TYR 50 45.288 2.754 0.521 20.00 3.40 1VFB
+ATOM 478 N THR 51 43.634 3.551 -0.810 20.00 3.40 1VFB
+ATOM 479 H THR 51 43.782 2.846 -0.146 0.00 0.00 1VFB
+ATOM 480 CA THR 51 43.632 4.957 -0.398 20.00 3.40 1VFB
+ATOM 481 CB THR 51 43.291 5.077 1.150 20.00 3.40 1VFB
+ATOM 482 OG1 THR 51 42.053 4.401 1.395 20.00 3.40 1VFB
+ATOM 483 HG1 THR 51 41.832 4.464 2.327 0.00 0.00 1VFB
+ATOM 484 CG2 THR 51 43.115 6.520 1.590 20.00 3.40 1VFB
+ATOM 485 C THR 51 44.899 5.791 -0.672 20.00 3.40 1VFB
+ATOM 486 O THR 51 44.758 6.922 -1.138 20.00 3.40 1VFB
+ATOM 487 N THR 52 46.116 5.288 -0.505 20.00 3.40 1VFB
+ATOM 488 H THR 52 45.407 5.490 -1.150 0.00 0.00 1VFB
+ATOM 489 CA THR 52 47.317 6.079 -0.485 20.00 3.40 1VFB
+ATOM 490 CB THR 52 47.878 6.171 0.995 20.00 3.40 1VFB
+ATOM 491 OG1 THR 52 48.136 4.817 1.405 20.00 3.40 1VFB
+ATOM 492 HG1 THR 52 48.780 4.420 0.814 0.00 0.00 1VFB
+ATOM 493 CG2 THR 52 46.936 6.811 2.020 20.00 3.40 1VFB
+ATOM 494 C THR 52 48.429 5.539 -1.377 20.00 3.40 1VFB
+ATOM 495 O THR 52 49.440 6.227 -1.599 20.00 3.40 1VFB
+ATOM 496 N THR 53 48.340 4.300 -1.859 20.00 3.40 1VFB
+ATOM 497 H THR 53 47.953 3.874 -1.066 0.00 0.00 1VFB
+ATOM 498 CA THR 53 49.488 3.702 -2.517 20.00 3.40 1VFB
+ATOM 499 CB THR 53 49.489 2.181 -2.285 20.00 3.40 1VFB
+ATOM 500 OG1 THR 53 49.285 1.943 -0.898 20.00 3.40 1VFB
+ATOM 501 HG1 THR 53 49.282 0.997 -0.732 0.00 0.00 1VFB
+ATOM 502 CG2 THR 53 50.810 1.564 -2.701 20.00 3.40 1VFB
+ATOM 503 C THR 53 49.481 4.003 -4.003 20.00 3.40 1VFB
+ATOM 504 O THR 53 48.522 3.700 -4.729 20.00 3.40 1VFB
+ATOM 505 N LEU 54 50.565 4.641 -4.426 20.00 3.40 1VFB
+ATOM 506 H LEU 54 50.503 3.705 -4.141 0.00 0.00 1VFB
+ATOM 507 CA LEU 54 50.749 4.961 -5.828 20.00 3.40 1VFB
+ATOM 508 CB LEU 54 51.899 5.926 -5.966 20.00 3.40 1VFB
+ATOM 509 CG LEU 54 51.594 7.413 -6.064 20.00 3.40 1VFB
+ATOM 510 CD LEU 54 50.676 7.896 -4.967 20.00 3.40 1VFB
+ATOM 511 CD2 LEU 54 52.901 8.132 -5.943 20.00 3.40 1VFB
+ATOM 512 C LEU 54 51.016 3.720 -6.649 20.00 3.40 1VFB
+ATOM 513 O LEU 54 51.720 2.783 -6.237 20.00 3.40 1VFB
+ATOM 514 N ALA 55 50.381 3.676 -7.800 20.00 3.40 1VFB
+ATOM 515 H ALA 55 50.300 3.513 -6.837 0.00 0.00 1VFB
+ATOM 516 CA ALA 55 50.622 2.569 -8.705 20.00 3.40 1VFB
+ATOM 517 CB ALA 55 49.598 2.561 -9.824 20.00 3.40 1VFB
+ATOM 518 C ALA 55 52.008 2.774 -9.322 20.00 3.40 1VFB
+ATOM 519 O ALA 55 52.571 3.879 -9.324 20.00 3.40 1VFB
+ATOM 520 N ASP 56 52.596 1.709 -9.855 20.00 3.40 1VFB
+ATOM 521 H ASP 56 52.286 0.853 -9.491 0.00 0.00 1VFB
+ATOM 522 CA ASP 56 53.896 1.798 -10.495 20.00 3.40 1VFB
+ATOM 523 CB ASP 56 54.354 0.462 -11.047 20.00 3.40 1VFB
+ATOM 524 CG ASP 56 54.509 -0.610 -9.987 20.00 3.40 1VFB
+ATOM 525 OD1 ASP 56 55.154 -0.370 -8.962 20.00 3.40 1VFB
+ATOM 526 OD2 ASP 56 53.957 -1.689 -10.206 20.00 3.40 1VFB
+ATOM 527 C ASP 56 53.881 2.765 -11.649 20.00 3.40 1VFB
+ATOM 528 O ASP 56 52.988 2.783 -12.497 20.00 3.40 1VFB
+ATOM 529 N GLY 57 54.841 3.664 -11.546 20.00 3.40 1VFB
+ATOM 530 H GLY 57 55.424 3.678 -10.759 0.00 0.00 1VFB
+ATOM 531 CA GLY 57 55.022 4.636 -12.594 20.00 3.40 1VFB
+ATOM 532 C GLY 57 54.224 5.897 -12.358 20.00 3.40 1VFB
+ATOM 533 O GLY 57 54.456 6.832 -13.118 20.00 3.40 1VFB
+ATOM 534 N VAL 58 53.322 6.024 -11.373 20.00 3.40 1VFB
+ATOM 535 H VAL 58 53.695 5.557 -10.596 0.00 0.00 1VFB
+ATOM 536 CA VAL 58 52.590 7.277 -11.191 20.00 3.40 1VFB
+ATOM 537 CB VAL 58 51.322 7.027 -10.341 20.00 3.40 1VFB
+ATOM 538 CG1 VAL 58 50.587 8.323 -10.026 20.00 3.40 1VFB
+ATOM 539 CG2 VAL 58 50.441 6.071 -11.110 20.00 3.40 1VFB
+ATOM 540 C VAL 58 53.529 8.268 -10.503 20.00 3.40 1VFB
+ATOM 541 O VAL 58 54.196 7.909 -9.527 20.00 3.40 1VFB
+ATOM 542 N PRO 59 53.691 9.511 -10.969 20.00 3.40 1VFB
+ATOM 543 CD PRO 59 53.135 10.006 -12.223 20.00 3.40 1VFB
+ATOM 544 CA PRO 59 54.537 10.507 -10.317 20.00 3.40 1VFB
+ATOM 545 CB PRO 59 54.543 11.657 -11.295 20.00 3.40 1VFB
+ATOM 546 CG PRO 59 53.234 11.513 -12.036 20.00 3.40 1VFB
+ATOM 547 C PRO 59 54.057 10.883 -8.929 20.00 3.40 1VFB
+ATOM 548 O PRO 59 52.854 10.972 -8.664 20.00 3.40 1VFB
+ATOM 549 N SER 60 55.000 11.252 -8.078 20.00 3.40 1VFB
+ATOM 550 H SER 60 55.236 11.985 -8.684 0.00 0.00 1VFB
+ATOM 551 CA SER 60 54.732 11.524 -6.683 20.00 3.40 1VFB
+ATOM 552 CB SER 60 56.033 11.634 -5.935 20.00 3.40 1VFB
+ATOM 553 OG SER 60 56.889 12.562 -6.605 20.00 3.40 1VFB
+ATOM 554 HG SER 60 57.058 12.254 -7.498 0.00 0.00 1VFB
+ATOM 555 C SER 60 53.931 12.776 -6.429 20.00 3.40 1VFB
+ATOM 556 O SER 60 53.564 13.050 -5.283 20.00 3.40 1VFB
+ATOM 557 N ARG 61 53.664 13.582 -7.461 20.00 3.40 1VFB
+ATOM 558 H ARG 61 53.827 13.258 -8.372 0.00 0.00 1VFB
+ATOM 559 CA ARG 61 52.830 14.741 -7.245 20.00 3.40 1VFB
+ATOM 560 CB ARG 61 52.933 15.671 -8.478 20.00 3.40 1VFB
+ATOM 561 CG ARG 61 52.361 15.245 -9.812 20.00 3.40 1VFB
+ATOM 562 CD ARG 61 52.591 16.347 -10.844 20.00 3.40 1VFB
+ATOM 563 NE ARG 61 52.044 15.872 -12.099 20.00 3.40 1VFB
+ATOM 564 HE ARG 61 51.109 16.062 -12.323 0.00 0.00 1VFB
+ATOM 565 CZ ARG 61 52.795 15.182 -12.949 20.00 3.40 1VFB
+ATOM 566 NH1 ARG 61 54.106 15.046 -12.763 20.00 3.40 1VFB
+ATOM 567 HH11 ARG 61 54.545 15.468 -11.970 0.00 0.00 1VFB
+ATOM 568 HH12 ARG 61 54.652 14.522 -13.416 0.00 0.00 1VFB
+ATOM 569 NH2 ARG 61 52.273 14.691 -14.055 20.00 3.40 1VFB
+ATOM 570 HH21 ARG 61 51.305 14.837 -14.259 0.00 0.00 1VFB
+ATOM 571 HH22 ARG 61 52.845 14.172 -14.690 0.00 0.00 1VFB
+ATOM 572 C ARG 61 51.379 14.332 -6.951 20.00 3.40 1VFB
+ATOM 573 O ARG 61 50.608 15.184 -6.518 20.00 3.40 1VFB
+ATOM 574 N PHE 62 50.960 13.080 -7.189 20.00 3.40 1VFB
+ATOM 575 H PHE 62 51.282 12.965 -8.107 0.00 0.00 1VFB
+ATOM 576 CA PHE 62 49.635 12.593 -6.814 20.00 3.40 1VFB
+ATOM 577 CB PHE 62 49.175 11.466 -7.738 20.00 3.40 1VFB
+ATOM 578 CG PHE 62 48.879 11.940 -9.150 20.00 3.40 1VFB
+ATOM 579 CD PHE 62 49.888 11.973 -10.103 20.00 3.40 1VFB
+ATOM 580 CD2 PHE 62 47.602 12.340 -9.485 20.00 3.40 1VFB
+ATOM 581 CE1 PHE 62 49.615 12.407 -11.389 20.00 3.40 1VFB
+ATOM 582 CE2 PHE 62 47.333 12.773 -10.779 20.00 3.40 1VFB
+ATOM 583 CZ PHE 62 48.336 12.807 -11.732 20.00 3.40 1VFB
+ATOM 584 C PHE 62 49.649 12.048 -5.394 20.00 3.40 1VFB
+ATOM 585 O PHE 62 50.552 11.269 -5.053 20.00 3.40 1VFB
+ATOM 586 N SER 63 48.756 12.467 -4.500 20.00 3.40 1VFB
+ATOM 587 H SER 63 48.347 13.351 -4.608 0.00 0.00 1VFB
+ATOM 588 CA SER 63 48.712 11.801 -3.214 20.00 3.40 1VFB
+ATOM 589 CB SER 63 49.434 12.627 -2.159 20.00 3.40 1VFB
+ATOM 590 OG SER 63 48.798 13.862 -1.914 20.00 3.40 1VFB
+ATOM 591 HG SER 63 47.902 13.706 -1.606 0.00 0.00 1VFB
+ATOM 592 C SER 63 47.282 11.556 -2.770 20.00 3.40 1VFB
+ATOM 593 O SER 63 46.380 12.370 -3.008 20.00 3.40 1VFB
+ATOM 594 N GLY 64 47.033 10.412 -2.172 20.00 3.40 1VFB
+ATOM 595 H GLY 64 47.208 10.531 -3.129 0.00 0.00 1VFB
+ATOM 596 CA GLY 64 45.697 10.112 -1.714 20.00 3.40 1VFB
+ATOM 597 C GLY 64 45.684 10.082 -0.202 20.00 3.40 1VFB
+ATOM 598 O GLY 64 46.710 9.777 0.409 20.00 3.40 1VFB
+ATOM 599 N SER 65 44.548 10.405 0.390 20.00 3.40 1VFB
+ATOM 600 H SER 65 44.892 9.629 -0.100 0.00 0.00 1VFB
+ATOM 601 CA SER 65 44.385 10.340 1.829 20.00 3.40 1VFB
+ATOM 602 CB SER 65 44.820 11.684 2.432 20.00 3.40 1VFB
+ATOM 603 OG SER 65 43.880 12.693 2.064 20.00 3.40 1VFB
+ATOM 604 HG SER 65 44.149 13.534 2.440 0.00 0.00 1VFB
+ATOM 605 C SER 65 42.905 10.031 2.109 20.00 3.40 1VFB
+ATOM 606 O SER 65 42.085 9.995 1.175 20.00 3.40 1VFB
+ATOM 607 N GLY 66 42.539 9.763 3.368 20.00 3.40 1VFB
+ATOM 608 H GLY 66 42.725 10.097 2.466 0.00 0.00 1VFB
+ATOM 609 CA GLY 66 41.181 9.458 3.760 20.00 3.40 1VFB
+ATOM 610 C GLY 66 41.152 8.249 4.685 20.00 3.40 1VFB
+ATOM 611 O GLY 66 42.145 7.512 4.854 20.00 3.40 1VFB
+ATOM 612 N SER 67 39.996 8.053 5.314 20.00 3.40 1VFB
+ATOM 613 H SER 67 40.369 7.878 4.425 0.00 0.00 1VFB
+ATOM 614 CA SER 67 39.734 6.943 6.229 20.00 3.40 1VFB
+ATOM 615 CB SER 67 40.234 7.181 7.652 20.00 3.40 1VFB
+ATOM 616 OG SER 67 41.638 7.348 7.764 20.00 3.40 1VFB
+ATOM 617 HG SER 67 41.871 7.492 8.684 0.00 0.00 1VFB
+ATOM 618 C SER 67 38.235 6.846 6.355 20.00 3.40 1VFB
+ATOM 619 O SER 67 37.540 7.851 6.124 20.00 3.40 1VFB
+ATOM 620 N GLY 68 37.727 5.682 6.756 20.00 3.40 1VFB
+ATOM 621 H GLY 68 38.178 5.052 6.156 0.00 0.00 1VFB
+ATOM 622 CA GLY 68 36.305 5.548 7.014 20.00 3.40 1VFB
+ATOM 623 C GLY 68 35.470 5.845 5.789 20.00 3.40 1VFB
+ATOM 624 O GLY 68 35.368 4.982 4.904 20.00 3.40 1VFB
+ATOM 625 N THR 69 34.939 7.075 5.731 20.00 3.40 1VFB
+ATOM 626 H THR 69 34.895 6.162 6.086 0.00 0.00 1VFB
+ATOM 627 CA THR 69 34.056 7.478 4.630 20.00 3.40 1VFB
+ATOM 628 CB THR 69 32.598 7.655 5.147 20.00 3.40 1VFB
+ATOM 629 OG1 THR 69 32.662 8.632 6.178 20.00 3.40 1VFB
+ATOM 630 HG1 THR 69 33.242 8.322 6.877 0.00 0.00 1VFB
+ATOM 631 CG2 THR 69 31.992 6.392 5.738 20.00 3.40 1VFB
+ATOM 632 C THR 69 34.433 8.720 3.827 20.00 3.40 1VFB
+ATOM 633 O THR 69 33.772 8.922 2.815 20.00 3.40 1VFB
+ATOM 634 N GLN 70 35.382 9.622 4.141 20.00 3.40 1VFB
+ATOM 635 H GLN 70 35.547 9.740 5.100 0.00 0.00 1VFB
+ATOM 636 CA GLN 70 35.732 10.690 3.200 20.00 3.40 1VFB
+ATOM 637 CB GLN 70 35.589 12.073 3.873 20.00 3.40 1VFB
+ATOM 638 CG GLN 70 35.479 13.217 2.843 20.00 3.40 1VFB
+ATOM 639 CD GLN 70 34.252 14.143 2.943 20.00 3.40 1VFB
+ATOM 640 OE1 GLN 70 33.148 13.820 2.504 20.00 3.40 1VFB
+ATOM 641 NE2 GLN 70 34.303 15.342 3.513 20.00 3.40 1VFB
+ATOM 642 HE21 GLN 70 35.146 15.669 3.891 0.00 0.00 1VFB
+ATOM 643 HE22 GLN 70 33.477 15.868 3.535 0.00 0.00 1VFB
+ATOM 644 C GLN 70 37.178 10.440 2.735 20.00 3.40 1VFB
+ATOM 645 O GLN 70 38.049 9.955 3.488 20.00 3.40 1VFB
+ATOM 646 N TYR 71 37.387 10.587 1.427 20.00 3.40 1VFB
+ATOM 647 H TYR 71 36.611 10.799 0.867 0.00 0.00 1VFB
+ATOM 648 CA TYR 71 38.677 10.307 0.810 20.00 3.40 1VFB
+ATOM 649 CB TYR 71 38.593 8.935 0.094 20.00 3.40 1VFB
+ATOM 650 CG TYR 71 38.367 7.738 1.034 20.00 3.40 1VFB
+ATOM 651 CD TYR 71 37.096 7.388 1.465 20.00 3.40 1VFB
+ATOM 652 CE1 TYR 71 36.945 6.338 2.365 20.00 3.40 1VFB
+ATOM 653 CD2 TYR 71 39.465 7.030 1.509 20.00 3.40 1VFB
+ATOM 654 CE2 TYR 71 39.309 5.985 2.400 20.00 3.40 1VFB
+ATOM 655 CZ TYR 71 38.047 5.652 2.825 20.00 3.40 1VFB
+ATOM 656 OH TYR 71 37.909 4.606 3.715 20.00 3.40 1VFB
+ATOM 657 HH TYR 71 36.980 4.484 3.925 0.00 0.00 1VFB
+ATOM 658 C TYR 71 39.035 11.419 -0.177 20.00 3.40 1VFB
+ATOM 659 O TYR 71 38.129 11.992 -0.787 20.00 3.40 1VFB
+ATOM 660 N SER 72 40.316 11.757 -0.355 20.00 3.40 1VFB
+ATOM 661 H SER 72 40.019 10.891 -0.705 0.00 0.00 1VFB
+ATOM 662 CA SER 72 40.789 12.799 -1.277 20.00 3.40 1VFB
+ATOM 663 CB SER 72 41.257 14.031 -0.541 20.00 3.40 1VFB
+ATOM 664 OG SER 72 40.221 14.371 0.325 20.00 3.40 1VFB
+ATOM 665 HG SER 72 40.058 13.644 0.931 0.00 0.00 1VFB
+ATOM 666 C SER 72 41.982 12.393 -2.136 20.00 3.40 1VFB
+ATOM 667 O SER 72 42.869 11.635 -1.709 20.00 3.40 1VFB
+ATOM 668 N LEU 73 41.992 12.942 -3.345 20.00 3.40 1VFB
+ATOM 669 H LEU 73 41.158 13.327 -3.686 0.00 0.00 1VFB
+ATOM 670 CA LEU 73 43.145 12.834 -4.211 20.00 3.40 1VFB
+ATOM 671 CB LEU 73 42.752 12.328 -5.606 20.00 3.40 1VFB
+ATOM 672 CG LEU 73 43.846 12.135 -6.680 20.00 3.40 1VFB
+ATOM 673 CD LEU 73 44.737 10.951 -6.355 20.00 3.40 1VFB
+ATOM 674 CD2 LEU 73 43.177 11.911 -8.010 20.00 3.40 1VFB
+ATOM 675 C LEU 73 43.669 14.253 -4.315 20.00 3.40 1VFB
+ATOM 676 O LEU 73 42.879 15.151 -4.651 20.00 3.40 1VFB
+ATOM 677 N LYS 74 44.944 14.507 -4.052 20.00 3.40 1VFB
+ATOM 678 H LYS 74 44.754 14.155 -3.157 0.00 0.00 1VFB
+ATOM 679 CA LYS 74 45.509 15.841 -4.205 20.00 3.40 1VFB
+ATOM 680 CB LYS 74 46.155 16.284 -2.907 20.00 3.40 1VFB
+ATOM 681 CG LYS 74 46.435 17.788 -2.961 20.00 3.40 1VFB
+ATOM 682 CD LYS 74 47.103 18.382 -1.724 20.00 3.40 1VFB
+ATOM 683 CE LYS 74 48.414 17.632 -1.468 20.00 3.40 1VFB
+ATOM 684 NZ LYS 74 49.353 18.358 -0.626 20.00 3.40 1VFB
+ATOM 685 HZ1 LYS 74 48.918 18.542 0.300 0.00 0.00 1VFB
+ATOM 686 HZ2 LYS 74 49.599 19.261 -1.079 0.00 0.00 1VFB
+ATOM 687 HZ3 LYS 74 50.214 17.790 -0.498 0.00 0.00 1VFB
+ATOM 688 C LYS 74 46.557 15.747 -5.321 20.00 3.40 1VFB
+ATOM 689 O LYS 74 47.283 14.753 -5.448 20.00 3.40 1VFB
+ATOM 690 N ILE 75 46.615 16.753 -6.192 20.00 3.40 1VFB
+ATOM 691 H ILE 75 45.655 16.757 -6.390 0.00 0.00 1VFB
+ATOM 692 CA ILE 75 47.587 16.777 -7.284 20.00 3.40 1VFB
+ATOM 693 CB ILE 75 46.924 16.816 -8.684 20.00 3.40 1VFB
+ATOM 694 CG2 ILE 75 48.024 16.572 -9.723 20.00 3.40 1VFB
+ATOM 695 CG1 ILE 75 45.858 15.729 -8.844 20.00 3.40 1VFB
+ATOM 696 CD ILE 75 44.995 15.877 -10.092 20.00 3.40 1VFB
+ATOM 697 C ILE 75 48.331 18.073 -7.058 20.00 3.40 1VFB
+ATOM 698 O ILE 75 47.741 19.156 -7.133 20.00 3.40 1VFB
+ATOM 699 N ASN 76 49.595 17.940 -6.709 20.00 3.40 1VFB
+ATOM 700 H ASN 76 48.661 17.936 -6.413 0.00 0.00 1VFB
+ATOM 701 CA ASN 76 50.425 19.092 -6.461 20.00 3.40 1VFB
+ATOM 702 CB ASN 76 51.458 18.804 -5.435 20.00 3.40 1VFB
+ATOM 703 CG ASN 76 50.820 18.815 -4.073 20.00 3.40 1VFB
+ATOM 704 OD1 ASN 76 50.803 17.786 -3.414 20.00 3.40 1VFB
+ATOM 705 ND2 ASN 76 50.267 19.921 -3.589 20.00 3.40 1VFB
+ATOM 706 HD21 ASN 76 50.271 20.744 -4.121 0.00 0.00 1VFB
+ATOM 707 HD22 ASN 76 49.866 19.873 -2.697 0.00 0.00 1VFB
+ATOM 708 C ASN 76 51.153 19.528 -7.700 20.00 3.40 1VFB
+ATOM 709 O ASN 76 51.701 18.660 -8.374 20.00 3.40 1VFB
+ATOM 710 N SER 77 51.154 20.826 -8.011 20.00 3.40 1VFB
+ATOM 711 H SER 77 50.910 21.412 -7.265 0.00 0.00 1VFB
+ATOM 712 CA SER 77 51.884 21.367 -9.158 20.00 3.40 1VFB
+ATOM 713 CB SER 77 53.382 21.326 -8.869 20.00 3.40 1VFB
+ATOM 714 OG SER 77 53.645 22.025 -7.659 20.00 3.40 1VFB
+ATOM 715 HG SER 77 53.167 21.609 -6.938 0.00 0.00 1VFB
+ATOM 716 C SER 77 51.572 20.605 -10.448 20.00 3.40 1VFB
+ATOM 717 O SER 77 52.413 19.996 -11.122 20.00 3.40 1VFB
+ATOM 718 N LEU 78 50.293 20.670 -10.795 20.00 3.40 1VFB
+ATOM 719 H LEU 78 51.066 20.356 -10.281 0.00 0.00 1VFB
+ATOM 720 CA LEU 78 49.834 19.923 -11.925 20.00 3.40 1VFB
+ATOM 721 CB LEU 78 48.314 20.002 -11.847 20.00 3.40 1VFB
+ATOM 722 CG LEU 78 47.543 21.205 -12.247 20.00 3.40 1VFB
+ATOM 723 CD LEU 78 47.161 21.058 -13.696 20.00 3.40 1VFB
+ATOM 724 CD2 LEU 78 46.261 21.284 -11.481 20.00 3.40 1VFB
+ATOM 725 C LEU 78 50.463 20.368 -13.250 20.00 3.40 1VFB
+ATOM 726 O LEU 78 50.844 21.513 -13.487 20.00 3.40 1VFB
+ATOM 727 N GLN 79 50.597 19.388 -14.112 20.00 3.40 1VFB
+ATOM 728 H GLN 79 50.209 20.205 -13.734 0.00 0.00 1VFB
+ATOM 729 CA GLN 79 51.378 19.454 -15.334 20.00 3.40 1VFB
+ATOM 730 CB GLN 79 52.394 18.317 -15.313 20.00 3.40 1VFB
+ATOM 731 CG GLN 79 53.506 18.589 -14.317 20.00 3.40 1VFB
+ATOM 732 CD GLN 79 54.229 19.911 -14.586 20.00 3.40 1VFB
+ATOM 733 OE1 GLN 79 54.900 20.069 -15.610 20.00 3.40 1VFB
+ATOM 734 NE2 GLN 79 54.133 20.889 -13.687 20.00 3.40 1VFB
+ATOM 735 HE21 GLN 79 53.607 20.755 -12.871 0.00 0.00 1VFB
+ATOM 736 HE22 GLN 79 54.603 21.726 -13.878 0.00 0.00 1VFB
+ATOM 737 C GLN 79 50.440 19.310 -16.511 20.00 3.40 1VFB
+ATOM 738 O GLN 79 49.352 18.762 -16.277 20.00 3.40 1VFB
+ATOM 739 N PRO 80 50.792 19.697 -17.765 20.00 3.40 1VFB
+ATOM 740 CD PRO 80 52.081 20.288 -18.130 20.00 3.40 1VFB
+ATOM 741 CA PRO 80 49.943 19.572 -18.947 20.00 3.40 1VFB
+ATOM 742 CB PRO 80 50.854 19.917 -20.097 20.00 3.40 1VFB
+ATOM 743 CG PRO 80 51.757 20.933 -19.465 20.00 3.40 1VFB
+ATOM 744 C PRO 80 49.290 18.219 -19.126 20.00 3.40 1VFB
+ATOM 745 O PRO 80 48.126 18.131 -19.481 20.00 3.40 1VFB
+ATOM 746 N GLU 81 49.961 17.114 -18.861 20.00 3.40 1VFB
+ATOM 747 H GLU 81 50.428 17.335 -18.028 0.00 0.00 1VFB
+ATOM 748 CA GLU 81 49.359 15.798 -19.031 20.00 3.40 1VFB
+ATOM 749 CB GLU 81 50.459 14.744 -19.214 20.00 3.40 1VFB
+ATOM 750 CG GLU 81 51.320 14.418 -18.009 20.00 3.40 1VFB
+ATOM 751 CD GLU 81 52.656 15.144 -17.931 20.00 3.40 1VFB
+ATOM 752 OE1 GLU 81 52.737 16.329 -18.265 20.00 3.40 1VFB
+ATOM 753 OE2 GLU 81 53.636 14.511 -17.529 20.00 3.40 1VFB
+ATOM 754 C GLU 81 48.428 15.364 -17.904 20.00 3.40 1VFB
+ATOM 755 O GLU 81 47.943 14.241 -17.937 20.00 3.40 1VFB
+ATOM 756 N ASP 82 48.178 16.180 -16.881 20.00 3.40 1VFB
+ATOM 757 H ASP 82 48.494 15.511 -17.524 0.00 0.00 1VFB
+ATOM 758 CA ASP 82 47.238 15.798 -15.832 20.00 3.40 1VFB
+ATOM 759 CB ASP 82 47.605 16.449 -14.482 20.00 3.40 1VFB
+ATOM 760 CG ASP 82 48.958 16.022 -13.960 20.00 3.40 1VFB
+ATOM 761 OD1 ASP 82 49.454 14.958 -14.341 20.00 3.40 1VFB
+ATOM 762 OD2 ASP 82 49.525 16.762 -13.168 20.00 3.40 1VFB
+ATOM 763 C ASP 82 45.808 16.176 -16.173 20.00 3.40 1VFB
+ATOM 764 O ASP 82 44.875 15.738 -15.490 20.00 3.40 1VFB
+ATOM 765 N PHE 83 45.545 16.975 -17.210 20.00 3.40 1VFB
+ATOM 766 H PHE 83 45.808 16.039 -17.086 0.00 0.00 1VFB
+ATOM 767 CA PHE 83 44.168 17.306 -17.517 20.00 3.40 1VFB
+ATOM 768 CB PHE 83 44.187 18.479 -18.486 20.00 3.40 1VFB
+ATOM 769 CG PHE 83 44.786 19.736 -17.851 20.00 3.40 1VFB
+ATOM 770 CD PHE 83 44.014 20.547 -17.046 20.00 3.40 1VFB
+ATOM 771 CD2 PHE 83 46.106 20.076 -18.074 20.00 3.40 1VFB
+ATOM 772 CE1 PHE 83 44.558 21.681 -16.481 20.00 3.40 1VFB
+ATOM 773 CE2 PHE 83 46.643 21.202 -17.506 20.00 3.40 1VFB
+ATOM 774 CZ PHE 83 45.869 22.008 -16.712 20.00 3.40 1VFB
+ATOM 775 C PHE 83 43.470 16.061 -18.086 20.00 3.40 1VFB
+ATOM 776 O PHE 83 44.066 15.294 -18.858 20.00 3.40 1VFB
+ATOM 777 N GLY 84 42.226 15.830 -17.660 20.00 3.40 1VFB
+ATOM 778 H GLY 84 43.205 15.780 -17.677 0.00 0.00 1VFB
+ATOM 779 CA GLY 84 41.434 14.678 -18.044 20.00 3.40 1VFB
+ATOM 780 C GLY 84 40.392 14.435 -16.950 20.00 3.40 1VFB
+ATOM 781 O GLY 84 40.108 15.344 -16.148 20.00 3.40 1VFB
+ATOM 782 N SER 85 39.752 13.275 -16.923 20.00 3.40 1VFB
+ATOM 783 H SER 85 39.974 14.213 -17.100 0.00 0.00 1VFB
+ATOM 784 CA SER 85 38.772 12.941 -15.907 20.00 3.40 1VFB
+ATOM 785 CB SER 85 37.589 12.270 -16.504 20.00 3.40 1VFB
+ATOM 786 OG SER 85 37.015 13.093 -17.485 20.00 3.40 1VFB
+ATOM 787 HG SER 85 36.252 12.653 -17.866 0.00 0.00 1VFB
+ATOM 788 C SER 85 39.395 11.998 -14.912 20.00 3.40 1VFB
+ATOM 789 O SER 85 40.375 11.281 -15.167 20.00 3.40 1VFB
+ATOM 790 N TYR 86 38.843 12.045 -13.729 20.00 3.40 1VFB
+ATOM 791 H TYR 86 38.544 11.585 -14.541 0.00 0.00 1VFB
+ATOM 792 CA TYR 86 39.315 11.279 -12.597 20.00 3.40 1VFB
+ATOM 793 CB TYR 86 40.017 12.201 -11.586 20.00 3.40 1VFB
+ATOM 794 CG TYR 86 41.354 12.735 -12.087 20.00 3.40 1VFB
+ATOM 795 CD TYR 86 41.430 13.890 -12.867 20.00 3.40 1VFB
+ATOM 796 CE1 TYR 86 42.659 14.320 -13.360 20.00 3.40 1VFB
+ATOM 797 CD2 TYR 86 42.486 12.008 -11.780 20.00 3.40 1VFB
+ATOM 798 CE2 TYR 86 43.709 12.432 -12.258 20.00 3.40 1VFB
+ATOM 799 CZ TYR 86 43.784 13.571 -13.041 20.00 3.40 1VFB
+ATOM 800 OH TYR 86 45.033 13.928 -13.493 20.00 3.40 1VFB
+ATOM 801 HH TYR 86 45.682 13.296 -13.175 0.00 0.00 1VFB
+ATOM 802 C TYR 86 38.079 10.637 -11.949 20.00 3.40 1VFB
+ATOM 803 O TYR 86 36.997 11.262 -11.875 20.00 3.40 1VFB
+ATOM 804 N TYR 87 38.239 9.397 -11.508 20.00 3.40 1VFB
+ATOM 805 H TYR 87 38.598 9.186 -12.395 0.00 0.00 1VFB
+ATOM 806 CA TYR 87 37.171 8.582 -10.940 20.00 3.40 1VFB
+ATOM 807 CB TYR 87 36.684 7.505 -11.918 20.00 3.40 1VFB
+ATOM 808 CG TYR 87 36.002 8.081 -13.131 20.00 3.40 1VFB
+ATOM 809 CD TYR 87 34.654 8.376 -13.060 20.00 3.40 1VFB
+ATOM 810 CE1 TYR 87 34.026 8.947 -14.146 20.00 3.40 1VFB
+ATOM 811 CD2 TYR 87 36.744 8.332 -14.277 20.00 3.40 1VFB
+ATOM 812 CE2 TYR 87 36.125 8.912 -15.369 20.00 3.40 1VFB
+ATOM 813 CZ TYR 87 34.768 9.214 -15.294 20.00 3.40 1VFB
+ATOM 814 OH TYR 87 34.134 9.799 -16.370 20.00 3.40 1VFB
+ATOM 815 HH TYR 87 34.765 9.929 -17.082 0.00 0.00 1VFB
+ATOM 816 C TYR 87 37.646 7.865 -9.689 20.00 3.40 1VFB
+ATOM 817 O TYR 87 38.809 7.426 -9.670 20.00 3.40 1VFB
+ATOM 818 N CYS 88 36.802 7.700 -8.669 20.00 3.40 1VFB
+ATOM 819 H CYS 88 36.150 7.364 -9.320 0.00 0.00 1VFB
+ATOM 820 CA CYS 88 37.168 6.888 -7.524 20.00 3.40 1VFB
+ATOM 821 CB CYS 88 36.918 7.556 -6.150 20.00 3.40 1VFB
+ATOM 822 SG CYS 88 35.177 8.040 -5.867 20.00 3.40 1VFB
+ATOM 823 C CYS 88 36.285 5.661 -7.609 20.00 3.40 1VFB
+ATOM 824 O CYS 88 35.213 5.682 -8.221 20.00 3.40 1VFB
+ATOM 825 N GLN 89 36.770 4.575 -7.037 20.00 3.40 1VFB
+ATOM 826 H GLN 89 37.382 4.799 -6.305 0.00 0.00 1VFB
+ATOM 827 CA GLN 89 36.045 3.315 -7.018 20.00 3.40 1VFB
+ATOM 828 CB GLN 89 36.536 2.370 -8.126 20.00 3.40 1VFB
+ATOM 829 CG GLN 89 35.683 1.098 -8.212 20.00 3.40 1VFB
+ATOM 830 CD GLN 89 36.367 -0.029 -8.966 20.00 3.40 1VFB
+ATOM 831 OE1 GLN 89 37.463 0.119 -9.507 20.00 3.40 1VFB
+ATOM 832 NE2 GLN 89 35.739 -1.199 -9.049 20.00 3.40 1VFB
+ATOM 833 HE21 GLN 89 34.861 -1.314 -8.630 0.00 0.00 1VFB
+ATOM 834 HE22 GLN 89 36.188 -1.919 -9.537 0.00 0.00 1VFB
+ATOM 835 C GLN 89 36.289 2.622 -5.655 20.00 3.40 1VFB
+ATOM 836 O GLN 89 37.449 2.588 -5.198 20.00 3.40 1VFB
+ATOM 837 N HIS 90 35.277 1.987 -5.024 20.00 3.40 1VFB
+ATOM 838 H HIS 90 35.189 2.963 -5.043 0.00 0.00 1VFB
+ATOM 839 CA HIS 90 35.541 1.301 -3.759 20.00 3.40 1VFB
+ATOM 840 CB HIS 90 34.416 1.589 -2.688 20.00 3.40 1VFB
+ATOM 841 CG HIS 90 33.073 0.850 -2.790 20.00 3.40 1VFB
+ATOM 842 CD2 HIS 90 32.886 -0.423 -2.272 20.00 3.40 1VFB
+ATOM 843 ND1 HIS 90 31.914 1.179 -3.383 20.00 3.40 1VFB
+ATOM 844 HD1 HIS 90 31.725 2.021 -3.837 0.00 0.00 1VFB
+ATOM 845 CE1 HIS 90 31.078 0.174 -3.247 20.00 3.40 1VFB
+ATOM 846 NE2 HIS 90 31.669 -0.785 -2.581 20.00 3.40 1VFB
+ATOM 847 HE2 HIS 90 31.262 -1.642 -2.350 0.00 0.00 1VFB
+ATOM 848 C HIS 90 35.625 -0.207 -4.036 20.00 3.40 1VFB
+ATOM 849 O HIS 90 34.995 -0.702 -4.987 20.00 3.40 1VFB
+ATOM 850 N PHE 91 36.284 -0.951 -3.143 20.00 3.40 1VFB
+ATOM 851 H PHE 91 35.412 -0.519 -3.259 0.00 0.00 1VFB
+ATOM 852 CA PHE 91 36.400 -2.398 -3.250 20.00 3.40 1VFB
+ATOM 853 CB PHE 91 37.854 -2.755 -3.627 20.00 3.40 1VFB
+ATOM 854 CG PHE 91 38.199 -2.498 -5.090 20.00 3.40 1VFB
+ATOM 855 CD PHE 91 38.637 -1.255 -5.522 20.00 3.40 1VFB
+ATOM 856 CD2 PHE 91 38.115 -3.541 -5.984 20.00 3.40 1VFB
+ATOM 857 CE1 PHE 91 38.982 -1.064 -6.850 20.00 3.40 1VFB
+ATOM 858 CE2 PHE 91 38.460 -3.346 -7.303 20.00 3.40 1VFB
+ATOM 859 CZ PHE 91 38.898 -2.116 -7.746 20.00 3.40 1VFB
+ATOM 860 C PHE 91 36.005 -3.111 -1.936 20.00 3.40 1VFB
+ATOM 861 O PHE 91 36.598 -4.132 -1.560 20.00 3.40 1VFB
+ATOM 862 N TRP 92 34.975 -2.625 -1.231 20.00 3.40 1VFB
+ATOM 863 H TRP 92 35.814 -2.122 -1.292 0.00 0.00 1VFB
+ATOM 864 CA TRP 92 34.588 -3.248 0.032 20.00 3.40 1VFB
+ATOM 865 CB TRP 92 34.196 -2.197 1.072 20.00 3.40 1VFB
+ATOM 866 CG TRP 92 33.865 -2.861 2.409 20.00 3.40 1VFB
+ATOM 867 CD2 TRP 92 34.753 -3.495 3.256 20.00 3.40 1VFB
+ATOM 868 CE2 TRP 92 33.902 -3.920 4.276 20.00 3.40 1VFB
+ATOM 869 CE3 TRP 92 36.112 -3.766 3.319 20.00 3.40 1VFB
+ATOM 870 CD TRP 92 32.575 -2.895 2.876 20.00 3.40 1VFB
+ATOM 871 NE1 TRP 92 32.639 -3.548 4.017 20.00 3.40 1VFB
+ATOM 872 HE1 TRP 92 31.874 -3.736 4.595 0.00 0.00 1VFB
+ATOM 873 CZ2 TRP 92 34.397 -4.616 5.367 20.00 3.40 1VFB
+ATOM 874 CZ3 TRP 92 36.604 -4.459 4.408 20.00 3.40 1VFB
+ATOM 875 CH2 TRP 92 35.762 -4.884 5.428 20.00 3.40 1VFB
+ATOM 876 C TRP 92 33.392 -4.122 -0.328 20.00 3.40 1VFB
+ATOM 877 O TRP 92 32.313 -3.612 -0.661 20.00 3.40 1VFB
+ATOM 878 N SER 93 33.613 -5.441 -0.246 20.00 3.40 1VFB
+ATOM 879 H SER 93 33.521 -5.017 0.633 0.00 0.00 1VFB
+ATOM 880 CA SER 93 32.671 -6.448 -0.662 20.00 3.40 1VFB
+ATOM 881 CB SER 93 31.596 -6.502 0.427 20.00 3.40 1VFB
+ATOM 882 OG SER 93 30.814 -7.660 0.237 20.00 3.40 1VFB
+ATOM 883 HG SER 93 30.399 -7.628 -0.628 0.00 0.00 1VFB
+ATOM 884 C SER 93 32.116 -6.174 -2.056 20.00 3.40 1VFB
+ATOM 885 O SER 93 32.818 -5.561 -2.881 20.00 3.40 1VFB
+ATOM 886 N THR 94 30.898 -6.583 -2.384 20.00 3.40 1VFB
+ATOM 887 H THR 94 30.956 -7.497 -2.036 0.00 0.00 1VFB
+ATOM 888 CA THR 94 30.324 -6.341 -3.696 20.00 3.40 1VFB
+ATOM 889 CB THR 94 30.345 -7.628 -4.610 20.00 3.40 1VFB
+ATOM 890 OG1 THR 94 29.720 -8.697 -3.904 20.00 3.40 1VFB
+ATOM 891 HG1 THR 94 28.814 -8.458 -3.697 0.00 0.00 1VFB
+ATOM 892 CG2 THR 94 31.765 -8.021 -5.027 20.00 3.40 1VFB
+ATOM 893 C THR 94 28.883 -5.856 -3.505 20.00 3.40 1VFB
+ATOM 894 O THR 94 28.318 -6.113 -2.442 20.00 3.40 1VFB
+ATOM 895 N PRO 95 28.206 -5.134 -4.404 20.00 3.40 1VFB
+ATOM 896 CD PRO 95 26.838 -4.663 -4.175 20.00 3.40 1VFB
+ATOM 897 CA PRO 95 28.733 -4.610 -5.654 20.00 3.40 1VFB
+ATOM 898 CB PRO 95 27.508 -4.183 -6.397 20.00 3.40 1VFB
+ATOM 899 CG PRO 95 26.656 -3.650 -5.267 20.00 3.40 1VFB
+ATOM 900 C PRO 95 29.727 -3.487 -5.464 20.00 3.40 1VFB
+ATOM 901 O PRO 95 29.634 -2.740 -4.485 20.00 3.40 1VFB
+ATOM 902 N ARG 96 30.705 -3.377 -6.370 20.00 3.40 1VFB
+ATOM 903 H ARG 96 30.284 -3.668 -7.206 0.00 0.00 1VFB
+ATOM 904 CA ARG 96 31.615 -2.235 -6.369 20.00 3.40 1VFB
+ATOM 905 CB ARG 96 32.892 -2.535 -7.123 20.00 3.40 1VFB
+ATOM 906 CG ARG 96 33.863 -3.383 -6.337 20.00 3.40 1VFB
+ATOM 907 CD ARG 96 33.463 -4.858 -6.281 20.00 3.40 1VFB
+ATOM 908 NE ARG 96 34.500 -5.631 -5.616 20.00 3.40 1VFB
+ATOM 909 HE ARG 96 34.411 -5.844 -4.664 0.00 0.00 1VFB
+ATOM 910 CZ ARG 96 35.581 -6.057 -6.297 20.00 3.40 1VFB
+ATOM 911 NH1 ARG 96 35.796 -5.711 -7.573 20.00 3.40 1VFB
+ATOM 912 HH11 ARG 96 35.144 -5.120 -8.047 0.00 0.00 1VFB
+ATOM 913 HH12 ARG 96 36.609 -6.044 -8.051 0.00 0.00 1VFB
+ATOM 914 NH2 ARG 96 36.507 -6.761 -5.663 20.00 3.40 1VFB
+ATOM 915 HH21 ARG 96 36.398 -6.970 -4.691 0.00 0.00 1VFB
+ATOM 916 HH22 ARG 96 37.315 -7.084 -6.156 0.00 0.00 1VFB
+ATOM 917 C ARG 96 30.924 -1.065 -7.064 20.00 3.40 1VFB
+ATOM 918 O ARG 96 30.040 -1.298 -7.887 20.00 3.40 1VFB
+ATOM 919 N THR 97 31.205 0.194 -6.726 20.00 3.40 1VFB
+ATOM 920 H THR 97 30.805 -0.697 -6.809 0.00 0.00 1VFB
+ATOM 921 CA THR 97 30.623 1.324 -7.439 20.00 3.40 1VFB
+ATOM 922 CB THR 97 29.462 2.028 -6.641 20.00 3.40 1VFB
+ATOM 923 OG1 THR 97 29.994 2.482 -5.392 20.00 3.40 1VFB
+ATOM 924 HG1 THR 97 30.330 1.732 -4.895 0.00 0.00 1VFB
+ATOM 925 CG2 THR 97 28.285 1.101 -6.420 20.00 3.40 1VFB
+ATOM 926 C THR 97 31.735 2.341 -7.674 20.00 3.40 1VFB
+ATOM 927 O THR 97 32.801 2.238 -7.053 20.00 3.40 1VFB
+ATOM 928 N PHE 98 31.452 3.293 -8.569 20.00 3.40 1VFB
+ATOM 929 H PHE 98 30.571 3.485 -8.185 0.00 0.00 1VFB
+ATOM 930 CA PHE 98 32.344 4.385 -8.926 20.00 3.40 1VFB
+ATOM 931 CB PHE 98 32.544 4.479 -10.455 20.00 3.40 1VFB
+ATOM 932 CG PHE 98 33.402 3.376 -11.039 20.00 3.40 1VFB
+ATOM 933 CD PHE 98 32.801 2.209 -11.465 20.00 3.40 1VFB
+ATOM 934 CD2 PHE 98 34.767 3.552 -11.133 20.00 3.40 1VFB
+ATOM 935 CE1 PHE 98 33.572 1.198 -11.999 20.00 3.40 1VFB
+ATOM 936 CE2 PHE 98 35.530 2.534 -11.668 20.00 3.40 1VFB
+ATOM 937 CZ PHE 98 34.936 1.363 -12.095 20.00 3.40 1VFB
+ATOM 938 C PHE 98 31.744 5.710 -8.486 20.00 3.40 1VFB
+ATOM 939 O PHE 98 30.514 5.869 -8.472 20.00 3.40 1VFB
+ATOM 940 N GLY 99 32.617 6.680 -8.270 20.00 3.40 1VFB
+ATOM 941 H GLY 99 31.948 6.015 -8.535 0.00 0.00 1VFB
+ATOM 942 CA GLY 99 32.220 8.052 -8.032 20.00 3.40 1VFB
+ATOM 943 C GLY 99 31.755 8.626 -9.372 20.00 3.40 1VFB
+ATOM 944 O GLY 99 32.049 8.040 -10.426 20.00 3.40 1VFB
+ATOM 945 N GLY 100 31.072 9.772 -9.401 20.00 3.40 1VFB
+ATOM 946 H GLY 100 31.117 8.801 -9.277 0.00 0.00 1VFB
+ATOM 947 CA GLY 100 30.534 10.320 -10.627 20.00 3.40 1VFB
+ATOM 948 C GLY 100 31.594 10.965 -11.546 20.00 3.40 1VFB
+ATOM 949 O GLY 100 31.238 11.338 -12.674 20.00 3.40 1VFB
+ATOM 950 N GLY 101 32.862 11.154 -11.151 20.00 3.40 1VFB
+ATOM 951 H GLY 101 32.425 11.721 -10.481 0.00 0.00 1VFB
+ATOM 952 CA GLY 101 33.832 11.728 -12.066 20.00 3.40 1VFB
+ATOM 953 C GLY 101 34.061 13.214 -11.843 20.00 3.40 1VFB
+ATOM 954 O GLY 101 33.152 13.961 -11.457 20.00 3.40 1VFB
+ATOM 955 N THR 102 35.295 13.661 -12.055 20.00 3.40 1VFB
+ATOM 956 H THR 102 34.890 13.298 -12.870 0.00 0.00 1VFB
+ATOM 957 CA THR 102 35.661 15.059 -11.990 20.00 3.40 1VFB
+ATOM 958 CB THR 102 36.585 15.375 -10.769 20.00 3.40 1VFB
+ATOM 959 OG1 THR 102 35.897 15.031 -9.572 20.00 3.40 1VFB
+ATOM 960 HG1 THR 102 35.682 14.095 -9.583 0.00 0.00 1VFB
+ATOM 961 CG2 THR 102 37.013 16.861 -10.746 20.00 3.40 1VFB
+ATOM 962 C THR 102 36.431 15.346 -13.277 20.00 3.40 1VFB
+ATOM 963 O THR 102 37.411 14.642 -13.590 20.00 3.40 1VFB
+ATOM 964 N LYS 103 35.983 16.348 -14.033 20.00 3.40 1VFB
+ATOM 965 H LYS 103 35.101 15.933 -14.138 0.00 0.00 1VFB
+ATOM 966 CA LYS 103 36.712 16.808 -15.200 20.00 3.40 1VFB
+ATOM 967 CB LYS 103 35.781 17.381 -16.239 20.00 3.40 1VFB
+ATOM 968 CG LYS 103 34.594 16.498 -16.574 20.00 3.40 1VFB
+ATOM 969 CD LYS 103 33.734 17.185 -17.630 20.00 3.40 1VFB
+ATOM 970 CE LYS 103 32.465 16.364 -17.930 20.00 3.40 1VFB
+ATOM 971 NZ LYS 103 32.730 15.086 -18.594 20.00 3.40 1VFB
+ATOM 972 HZ1 LYS 103 33.340 14.500 -17.989 0.00 0.00 1VFB
+ATOM 973 HZ2 LYS 103 33.207 15.259 -19.502 0.00 0.00 1VFB
+ATOM 974 HZ3 LYS 103 31.831 14.591 -18.764 0.00 0.00 1VFB
+ATOM 975 C LYS 103 37.676 17.916 -14.797 20.00 3.40 1VFB
+ATOM 976 O LYS 103 37.264 18.985 -14.328 20.00 3.40 1VFB
+ATOM 977 N LEU 104 38.969 17.700 -14.956 20.00 3.40 1VFB
+ATOM 978 H LEU 104 38.929 16.867 -14.441 0.00 0.00 1VFB
+ATOM 979 CA LEU 104 39.987 18.692 -14.654 20.00 3.40 1VFB
+ATOM 980 CB LEU 104 41.216 18.001 -14.023 20.00 3.40 1VFB
+ATOM 981 CG LEU 104 42.472 18.827 -13.690 20.00 3.40 1VFB
+ATOM 982 CD LEU 104 42.171 20.020 -12.795 20.00 3.40 1VFB
+ATOM 983 CD2 LEU 104 43.417 17.950 -12.925 20.00 3.40 1VFB
+ATOM 984 C LEU 104 40.321 19.338 -15.987 20.00 3.40 1VFB
+ATOM 985 O LEU 104 40.765 18.665 -16.924 20.00 3.40 1VFB
+ATOM 986 N GLU 105 40.073 20.632 -16.115 20.00 3.40 1VFB
+ATOM 987 H GLU 105 39.154 20.468 -15.815 0.00 0.00 1VFB
+ATOM 988 CA GLU 105 40.314 21.316 -17.366 20.00 3.40 1VFB
+ATOM 989 CB GLU 105 38.976 21.596 -18.000 20.00 3.40 1VFB
+ATOM 990 CG GLU 105 37.972 22.269 -17.105 20.00 3.40 1VFB
+ATOM 991 CD GLU 105 36.572 21.987 -17.603 20.00 3.40 1VFB
+ATOM 992 OE1 GLU 105 36.177 22.626 -18.578 20.00 3.40 1VFB
+ATOM 993 OE2 GLU 105 35.898 21.127 -17.028 20.00 3.40 1VFB
+ATOM 994 C GLU 105 41.145 22.586 -17.201 20.00 3.40 1VFB
+ATOM 995 O GLU 105 41.299 23.132 -16.094 20.00 3.40 1VFB
+ATOM 996 N ILE 106 41.788 22.926 -18.324 20.00 3.40 1VFB
+ATOM 997 H ILE 106 41.702 22.290 -19.065 0.00 0.00 1VFB
+ATOM 998 CA ILE 106 42.714 24.050 -18.431 20.00 3.40 1VFB
+ATOM 999 CB ILE 106 43.413 23.991 -19.841 20.00 3.40 1VFB
+ATOM 1000 CG2 ILE 106 44.532 25.016 -19.931 20.00 3.40 1VFB
+ATOM 1001 CG1 ILE 106 44.106 22.646 -20.042 20.00 3.40 1VFB
+ATOM 1002 CD ILE 106 44.427 22.195 -21.493 20.00 3.40 1VFB
+ATOM 1003 C ILE 106 42.032 25.398 -18.209 20.00 3.40 1VFB
+ATOM 1004 O ILE 106 40.877 25.627 -18.581 20.00 3.40 1VFB
+ATOM 1005 N LYS 107 42.735 26.204 -17.431 20.00 3.40 1VFB
+ATOM 1006 H LYS 107 42.851 25.593 -16.674 0.00 0.00 1VFB
+ATOM 1007 CA LYS 107 42.393 27.584 -17.197 20.00 3.40 1VFB
+ATOM 1008 CB LYS 107 42.508 27.932 -15.714 20.00 3.40 1VFB
+ATOM 1009 CG LYS 107 42.190 29.384 -15.448 20.00 3.40 1VFB
+ATOM 1010 CD LYS 107 42.848 29.875 -14.174 20.00 3.40 1VFB
+ATOM 1011 CE LYS 107 42.091 29.419 -12.942 20.00 3.40 1VFB
+ATOM 1012 NZ LYS 107 42.816 29.846 -11.760 20.00 3.40 1VFB
+ATOM 1013 HZ1 LYS 107 42.898 30.883 -11.758 0.00 0.00 1VFB
+ATOM 1014 HZ2 LYS 107 43.766 29.424 -11.765 0.00 0.00 1VFB
+ATOM 1015 HZ3 LYS 107 42.304 29.537 -10.909 0.00 0.00 1VFB
+ATOM 1016 C LYS 107 43.517 28.261 -18.000 20.00 3.40 1VFB
+ATOM 1017 O LYS 107 43.168 28.883 -19.005 20.00 3.40 1VFB
+ATOM 1018 N GLN 1 53.626 -9.527 -20.890 20.00 3.40 2VFB
+ATOM 1019 H GLN 1 53.424 -10.286 -21.477 0.00 0.00 2VFB
+ATOM 1020 CA GLN 1 53.065 -8.221 -21.175 20.00 3.40 2VFB
+ATOM 1021 CB GLN 1 53.350 -7.855 -22.663 20.00 3.40 2VFB
+ATOM 1022 CG GLN 1 52.676 -8.630 -23.848 20.00 3.40 2VFB
+ATOM 1023 CD GLN 1 52.713 -10.160 -23.726 20.00 3.40 2VFB
+ATOM 1024 OE1 GLN 1 53.667 -10.694 -23.137 20.00 3.40 2VFB
+ATOM 1025 NE2 GLN 1 51.676 -10.926 -24.065 20.00 3.40 2VFB
+ATOM 1026 HE21 GLN 1 50.854 -10.515 -24.406 0.00 0.00 2VFB
+ATOM 1027 HE22 GLN 1 51.775 -11.894 -23.959 0.00 0.00 2VFB
+ATOM 1028 C GLN 1 51.591 -8.519 -20.891 20.00 3.40 2VFB
+ATOM 1029 O GLN 1 51.089 -9.519 -21.415 20.00 3.40 2VFB
+ATOM 1030 N VAL 2 50.892 -7.801 -20.014 20.00 3.40 2VFB
+ATOM 1031 H VAL 2 51.159 -6.858 -20.023 0.00 0.00 2VFB
+ATOM 1032 CA VAL 2 49.512 -8.162 -19.753 20.00 3.40 2VFB
+ATOM 1033 CB VAL 2 49.208 -7.756 -18.277 20.00 3.40 2VFB
+ATOM 1034 CG1 VAL 2 47.724 -7.911 -17.942 20.00 3.40 2VFB
+ATOM 1035 CG2 VAL 2 49.970 -8.678 -17.338 20.00 3.40 2VFB
+ATOM 1036 C VAL 2 48.676 -7.418 -20.809 20.00 3.40 2VFB
+ATOM 1037 O VAL 2 48.876 -6.214 -21.018 20.00 3.40 2VFB
+ATOM 1038 N GLN 3 47.819 -8.120 -21.544 20.00 3.40 2VFB
+ATOM 1039 H GLN 3 47.448 -8.689 -20.838 0.00 0.00 2VFB
+ATOM 1040 CA GLN 3 46.939 -7.547 -22.557 20.00 3.40 2VFB
+ATOM 1041 CB GLN 3 47.252 -7.999 -23.988 20.00 3.40 2VFB
+ATOM 1042 CG GLN 3 48.657 -7.857 -24.531 20.00 3.40 2VFB
+ATOM 1043 CD GLN 3 49.030 -6.405 -24.733 20.00 3.40 2VFB
+ATOM 1044 OE1 GLN 3 50.093 -5.961 -24.294 20.00 3.40 2VFB
+ATOM 1045 NE2 GLN 3 48.173 -5.625 -25.397 20.00 3.40 2VFB
+ATOM 1046 HE21 GLN 3 47.333 -5.998 -25.736 0.00 0.00 2VFB
+ATOM 1047 HE22 GLN 3 48.421 -4.686 -25.524 0.00 0.00 2VFB
+ATOM 1048 C GLN 3 45.503 -8.016 -22.338 20.00 3.40 2VFB
+ATOM 1049 O GLN 3 45.288 -9.201 -22.058 20.00 3.40 2VFB
+ATOM 1050 N LEU 4 44.503 -7.140 -22.451 20.00 3.40 2VFB
+ATOM 1051 H LEU 4 44.792 -6.413 -21.861 0.00 0.00 2VFB
+ATOM 1052 CA LEU 4 43.110 -7.544 -22.475 20.00 3.40 2VFB
+ATOM 1053 CB LEU 4 42.339 -7.090 -21.241 20.00 3.40 2VFB
+ATOM 1054 CG LEU 4 42.780 -7.640 -19.889 20.00 3.40 2VFB
+ATOM 1055 CD LEU 4 43.783 -6.658 -19.300 20.00 3.40 2VFB
+ATOM 1056 CD2 LEU 4 41.580 -7.822 -18.942 20.00 3.40 2VFB
+ATOM 1057 C LEU 4 42.532 -6.837 -23.691 20.00 3.40 2VFB
+ATOM 1058 O LEU 4 42.797 -5.648 -23.945 20.00 3.40 2VFB
+ATOM 1059 N GLN 5 41.743 -7.592 -24.477 20.00 3.40 2VFB
+ATOM 1060 H GLN 5 42.673 -7.361 -24.271 0.00 0.00 2VFB
+ATOM 1061 CA GLN 5 41.132 -7.117 -25.706 20.00 3.40 2VFB
+ATOM 1062 CB GLN 5 41.879 -7.622 -26.932 20.00 3.40 2VFB
+ATOM 1063 CG GLN 5 43.369 -7.337 -27.069 20.00 3.40 2VFB
+ATOM 1064 CD GLN 5 43.992 -8.075 -28.256 20.00 3.40 2VFB
+ATOM 1065 OE1 GLN 5 44.410 -9.238 -28.170 20.00 3.40 2VFB
+ATOM 1066 NE2 GLN 5 44.055 -7.420 -29.414 20.00 3.40 2VFB
+ATOM 1067 HE21 GLN 5 43.710 -6.505 -29.479 0.00 0.00 2VFB
+ATOM 1068 HE22 GLN 5 44.453 -7.888 -30.177 0.00 0.00 2VFB
+ATOM 1069 C GLN 5 39.691 -7.606 -25.840 20.00 3.40 2VFB
+ATOM 1070 O GLN 5 39.417 -8.815 -25.871 20.00 3.40 2VFB
+ATOM 1071 N GLU 6 38.765 -6.661 -25.977 20.00 3.40 2VFB
+ATOM 1072 H GLU 6 39.072 -5.783 -25.668 0.00 0.00 2VFB
+ATOM 1073 CA GLU 6 37.349 -6.939 -26.075 20.00 3.40 2VFB
+ATOM 1074 CB GLU 6 36.537 -5.801 -25.454 20.00 3.40 2VFB
+ATOM 1075 CG GLU 6 36.816 -5.467 -23.980 20.00 3.40 2VFB
+ATOM 1076 CD GLU 6 37.952 -4.475 -23.746 20.00 3.40 2VFB
+ATOM 1077 OE1 GLU 6 38.670 -4.155 -24.698 20.00 3.40 2VFB
+ATOM 1078 OE2 GLU 6 38.137 -4.017 -22.621 20.00 3.40 2VFB
+ATOM 1079 C GLU 6 36.942 -7.092 -27.540 20.00 3.40 2VFB
+ATOM 1080 O GLU 6 37.585 -6.486 -28.407 20.00 3.40 2VFB
+ATOM 1081 N SER 7 35.957 -7.917 -27.876 20.00 3.40 2VFB
+ATOM 1082 H SER 7 36.271 -8.724 -27.417 0.00 0.00 2VFB
+ATOM 1083 CA SER 7 35.436 -8.007 -29.223 20.00 3.40 2VFB
+ATOM 1084 CB SER 7 35.834 -9.243 -29.980 20.00 3.40 2VFB
+ATOM 1085 OG SER 7 37.237 -9.403 -29.964 20.00 3.40 2VFB
+ATOM 1086 HG SER 7 37.651 -8.640 -30.374 0.00 0.00 2VFB
+ATOM 1087 C SER 7 33.958 -8.151 -29.015 20.00 3.40 2VFB
+ATOM 1088 O SER 7 33.534 -8.949 -28.176 20.00 3.40 2VFB
+ATOM 1089 N GLY 8 33.164 -7.424 -29.773 20.00 3.40 2VFB
+ATOM 1090 H GLY 8 33.558 -6.825 -30.441 0.00 0.00 2VFB
+ATOM 1091 CA GLY 8 31.733 -7.529 -29.656 20.00 3.40 2VFB
+ATOM 1092 C GLY 8 31.063 -7.193 -30.970 20.00 3.40 2VFB
+ATOM 1093 O GLY 8 31.726 -6.850 -31.950 20.00 3.40 2VFB
+ATOM 1094 N PRO 9 29.739 -7.237 -31.001 20.00 3.40 2VFB
+ATOM 1095 CD PRO 9 28.893 -7.465 -29.823 20.00 3.40 2VFB
+ATOM 1096 CA PRO 9 28.944 -7.056 -32.203 20.00 3.40 2VFB
+ATOM 1097 CB PRO 9 27.643 -7.726 -31.801 20.00 3.40 2VFB
+ATOM 1098 CG PRO 9 27.476 -7.314 -30.361 20.00 3.40 2VFB
+ATOM 1099 C PRO 9 28.795 -5.617 -32.718 20.00 3.40 2VFB
+ATOM 1100 O PRO 9 28.381 -5.410 -33.866 20.00 3.40 2VFB
+ATOM 1101 N GLY 10 29.065 -4.574 -31.928 20.00 3.40 2VFB
+ATOM 1102 H GLY 10 28.686 -5.317 -32.443 0.00 0.00 2VFB
+ATOM 1103 CA GLY 10 28.936 -3.210 -32.416 20.00 3.40 2VFB
+ATOM 1104 C GLY 10 27.511 -2.651 -32.393 20.00 3.40 2VFB
+ATOM 1105 O GLY 10 27.255 -1.579 -31.830 20.00 3.40 2VFB
+ATOM 1106 N LEU 11 26.537 -3.320 -32.982 20.00 3.40 2VFB
+ATOM 1107 H LEU 11 27.271 -2.713 -32.753 0.00 0.00 2VFB
+ATOM 1108 CA LEU 11 25.178 -2.825 -33.033 20.00 3.40 2VFB
+ATOM 1109 CB LEU 11 24.930 -2.247 -34.424 20.00 3.40 2VFB
+ATOM 1110 CG LEU 11 23.525 -1.829 -34.851 20.00 3.40 2VFB
+ATOM 1111 CD LEU 11 23.050 -0.608 -34.088 20.00 3.40 2VFB
+ATOM 1112 CD2 LEU 11 23.563 -1.495 -36.324 20.00 3.40 2VFB
+ATOM 1113 C LEU 11 24.292 -4.023 -32.758 20.00 3.40 2VFB
+ATOM 1114 O LEU 11 24.597 -5.134 -33.209 20.00 3.40 2VFB
+ATOM 1115 N VAL 12 23.257 -3.839 -31.940 20.00 3.40 2VFB
+ATOM 1116 H VAL 12 23.185 -2.968 -31.496 0.00 0.00 2VFB
+ATOM 1117 CA VAL 12 22.271 -4.881 -31.667 20.00 3.40 2VFB
+ATOM 1118 CB VAL 12 22.607 -5.713 -30.387 20.00 3.40 2VFB
+ATOM 1119 CG1 VAL 12 23.687 -6.740 -30.672 20.00 3.40 2VFB
+ATOM 1120 CG2 VAL 12 23.075 -4.783 -29.280 20.00 3.40 2VFB
+ATOM 1121 C VAL 12 20.872 -4.296 -31.475 20.00 3.40 2VFB
+ATOM 1122 O VAL 12 20.682 -3.147 -31.065 20.00 3.40 2VFB
+ATOM 1123 N ALA 13 19.872 -5.077 -31.841 20.00 3.40 2VFB
+ATOM 1124 H ALA 13 20.300 -5.733 -31.253 0.00 0.00 2VFB
+ATOM 1125 CA ALA 13 18.484 -4.722 -31.639 20.00 3.40 2VFB
+ATOM 1126 CB ALA 13 17.600 -5.341 -32.705 20.00 3.40 2VFB
+ATOM 1127 C ALA 13 18.092 -5.325 -30.300 20.00 3.40 2VFB
+ATOM 1128 O ALA 13 18.659 -6.360 -29.933 20.00 3.40 2VFB
+ATOM 1129 N PRO 14 17.145 -4.771 -29.534 20.00 3.40 2VFB
+ATOM 1130 CD PRO 14 16.679 -3.397 -29.686 20.00 3.40 2VFB
+ATOM 1131 CA PRO 14 16.547 -5.369 -28.342 20.00 3.40 2VFB
+ATOM 1132 CB PRO 14 15.377 -4.453 -28.053 20.00 3.40 2VFB
+ATOM 1133 CG PRO 14 15.955 -3.097 -28.385 20.00 3.40 2VFB
+ATOM 1134 C PRO 14 16.153 -6.843 -28.395 20.00 3.40 2VFB
+ATOM 1135 O PRO 14 16.031 -7.505 -27.363 20.00 3.40 2VFB
+ATOM 1136 N SER 15 15.900 -7.359 -29.591 20.00 3.40 2VFB
+ATOM 1137 H SER 15 16.836 -7.071 -29.551 0.00 0.00 2VFB
+ATOM 1138 CA SER 15 15.580 -8.758 -29.785 20.00 3.40 2VFB
+ATOM 1139 CB SER 15 14.890 -8.847 -31.134 20.00 3.40 2VFB
+ATOM 1140 OG SER 15 13.829 -7.885 -31.153 20.00 3.40 2VFB
+ATOM 1141 HG SER 15 13.377 -7.923 -31.999 0.00 0.00 2VFB
+ATOM 1142 C SER 15 16.791 -9.684 -29.700 20.00 3.40 2VFB
+ATOM 1143 O SER 15 16.649 -10.907 -29.758 20.00 3.40 2VFB
+ATOM 1144 N GLN 16 18.010 -9.162 -29.593 20.00 3.40 2VFB
+ATOM 1145 H GLN 16 18.049 -8.232 -29.285 0.00 0.00 2VFB
+ATOM 1146 CA GLN 16 19.181 -10.012 -29.483 20.00 3.40 2VFB
+ATOM 1147 CB GLN 16 20.291 -9.544 -30.391 20.00 3.40 2VFB
+ATOM 1148 CG GLN 16 20.019 -9.769 -31.852 20.00 3.40 2VFB
+ATOM 1149 CD GLN 16 20.501 -8.579 -32.657 20.00 3.40 2VFB
+ATOM 1150 OE1 GLN 16 19.742 -7.645 -32.895 20.00 3.40 2VFB
+ATOM 1151 NE2 GLN 16 21.757 -8.502 -33.067 20.00 3.40 2VFB
+ATOM 1152 HE21 GLN 16 22.388 -9.220 -32.851 0.00 0.00 2VFB
+ATOM 1153 HE22 GLN 16 22.016 -7.712 -33.584 0.00 0.00 2VFB
+ATOM 1154 C GLN 16 19.700 -9.964 -28.059 20.00 3.40 2VFB
+ATOM 1155 O GLN 16 19.323 -9.115 -27.244 20.00 3.40 2VFB
+ATOM 1156 N SER 17 20.517 -10.967 -27.770 20.00 3.40 2VFB
+ATOM 1157 H SER 17 20.819 -11.474 -28.552 0.00 0.00 2VFB
+ATOM 1158 CA SER 17 21.264 -11.028 -26.539 20.00 3.40 2VFB
+ATOM 1159 CB SER 17 21.301 -12.454 -26.014 20.00 3.40 2VFB
+ATOM 1160 OG SER 17 19.995 -12.871 -25.624 20.00 3.40 2VFB
+ATOM 1161 HG SER 17 19.666 -12.291 -24.933 0.00 0.00 2VFB
+ATOM 1162 C SER 17 22.661 -10.568 -26.930 20.00 3.40 2VFB
+ATOM 1163 O SER 17 23.133 -10.839 -28.036 20.00 3.40 2VFB
+ATOM 1164 N LEU 18 23.321 -9.797 -26.094 20.00 3.40 2VFB
+ATOM 1165 H LEU 18 22.760 -10.057 -26.855 0.00 0.00 2VFB
+ATOM 1166 CA LEU 18 24.672 -9.341 -26.316 20.00 3.40 2VFB
+ATOM 1167 CB LEU 18 24.798 -8.012 -25.618 20.00 3.40 2VFB
+ATOM 1168 CG LEU 18 26.165 -7.403 -25.507 20.00 3.40 2VFB
+ATOM 1169 CD LEU 18 26.587 -6.916 -26.876 20.00 3.40 2VFB
+ATOM 1170 CD2 LEU 18 26.150 -6.288 -24.479 20.00 3.40 2VFB
+ATOM 1171 C LEU 18 25.678 -10.351 -25.760 20.00 3.40 2VFB
+ATOM 1172 O LEU 18 25.498 -10.866 -24.649 20.00 3.40 2VFB
+ATOM 1173 N SER 19 26.722 -10.677 -26.517 20.00 3.40 2VFB
+ATOM 1174 H SER 19 25.872 -11.118 -26.727 0.00 0.00 2VFB
+ATOM 1175 CA SER 19 27.820 -11.445 -25.983 20.00 3.40 2VFB
+ATOM 1176 CB SER 19 27.866 -12.832 -26.614 20.00 3.40 2VFB
+ATOM 1177 OG SER 19 28.761 -13.641 -25.848 20.00 3.40 2VFB
+ATOM 1178 HG SER 19 28.445 -13.700 -24.944 0.00 0.00 2VFB
+ATOM 1179 C SER 19 29.073 -10.645 -26.333 20.00 3.40 2VFB
+ATOM 1180 O SER 19 29.217 -10.185 -27.471 20.00 3.40 2VFB
+ATOM 1181 N ILE 20 29.963 -10.367 -25.388 20.00 3.40 2VFB
+ATOM 1182 H ILE 20 29.765 -10.680 -24.481 0.00 0.00 2VFB
+ATOM 1183 CA ILE 20 31.210 -9.658 -25.660 20.00 3.40 2VFB
+ATOM 1184 CB ILE 20 31.217 -8.302 -24.917 20.00 3.40 2VFB
+ATOM 1185 CG2 ILE 20 32.561 -7.585 -25.090 20.00 3.40 2VFB
+ATOM 1186 CG1 ILE 20 30.104 -7.433 -25.478 20.00 3.40 2VFB
+ATOM 1187 CD ILE 20 29.893 -6.119 -24.724 20.00 3.40 2VFB
+ATOM 1188 C ILE 20 32.301 -10.574 -25.133 20.00 3.40 2VFB
+ATOM 1189 O ILE 20 32.121 -11.204 -24.079 20.00 3.40 2VFB
+ATOM 1190 N THR 21 33.419 -10.659 -25.849 20.00 3.40 2VFB
+ATOM 1191 H THR 21 32.577 -11.092 -26.100 0.00 0.00 2VFB
+ATOM 1192 CA THR 21 34.545 -11.459 -25.428 20.00 3.40 2VFB
+ATOM 1193 CB THR 21 35.061 -12.327 -26.602 20.00 3.40 2VFB
+ATOM 1194 OG1 THR 21 33.946 -13.060 -27.059 20.00 3.40 2VFB
+ATOM 1195 HG1 THR 21 34.210 -13.620 -27.793 0.00 0.00 2VFB
+ATOM 1196 CG2 THR 21 36.196 -13.269 -26.209 20.00 3.40 2VFB
+ATOM 1197 C THR 21 35.690 -10.573 -24.966 20.00 3.40 2VFB
+ATOM 1198 O THR 21 35.922 -9.491 -25.505 20.00 3.40 2VFB
+ATOM 1199 N CYS 22 36.360 -10.997 -23.907 20.00 3.40 2VFB
+ATOM 1200 H CYS 22 35.564 -10.435 -24.011 0.00 0.00 2VFB
+ATOM 1201 CA CYS 22 37.608 -10.410 -23.456 20.00 3.40 2VFB
+ATOM 1202 CB CYS 22 37.426 -9.970 -22.005 20.00 3.40 2VFB
+ATOM 1203 SG CYS 22 38.883 -9.277 -21.241 20.00 3.40 2VFB
+ATOM 1204 C CYS 22 38.695 -11.498 -23.592 20.00 3.40 2VFB
+ATOM 1205 O CYS 22 38.639 -12.546 -22.922 20.00 3.40 2VFB
+ATOM 1206 N THR 23 39.674 -11.301 -24.488 20.00 3.40 2VFB
+ATOM 1207 H THR 23 38.771 -11.490 -24.818 0.00 0.00 2VFB
+ATOM 1208 CA THR 23 40.733 -12.280 -24.667 20.00 3.40 2VFB
+ATOM 1209 CB THR 23 41.030 -12.490 -26.175 20.00 3.40 2VFB
+ATOM 1210 OG1 THR 23 39.787 -12.737 -26.829 20.00 3.40 2VFB
+ATOM 1211 HG1 THR 23 39.204 -11.984 -26.705 0.00 0.00 2VFB
+ATOM 1212 CG2 THR 23 41.979 -13.670 -26.408 20.00 3.40 2VFB
+ATOM 1213 C THR 23 41.916 -11.676 -23.943 20.00 3.40 2VFB
+ATOM 1214 O THR 23 42.279 -10.510 -24.167 20.00 3.40 2VFB
+ATOM 1215 N VAL 24 42.519 -12.423 -23.032 20.00 3.40 2VFB
+ATOM 1216 H VAL 24 42.413 -13.389 -23.162 0.00 0.00 2VFB
+ATOM 1217 CA VAL 24 43.634 -11.914 -22.258 20.00 3.40 2VFB
+ATOM 1218 CB VAL 24 43.333 -12.056 -20.722 20.00 3.40 2VFB
+ATOM 1219 CG1 VAL 24 41.934 -11.511 -20.494 20.00 3.40 2VFB
+ATOM 1220 CG2 VAL 24 43.401 -13.487 -20.193 20.00 3.40 2VFB
+ATOM 1221 C VAL 24 44.939 -12.611 -22.601 20.00 3.40 2VFB
+ATOM 1222 O VAL 24 44.912 -13.704 -23.176 20.00 3.40 2VFB
+ATOM 1223 N SER 25 46.075 -12.015 -22.286 20.00 3.40 2VFB
+ATOM 1224 H SER 25 45.840 -11.253 -22.856 0.00 0.00 2VFB
+ATOM 1225 CA SER 25 47.344 -12.667 -22.446 20.00 3.40 2VFB
+ATOM 1226 CB SER 25 47.880 -12.500 -23.887 20.00 3.40 2VFB
+ATOM 1227 OG SER 25 47.967 -11.154 -24.317 20.00 3.40 2VFB
+ATOM 1228 HG SER 25 48.559 -10.670 -23.737 0.00 0.00 2VFB
+ATOM 1229 C SER 25 48.303 -12.061 -21.459 20.00 3.40 2VFB
+ATOM 1230 O SER 25 48.153 -10.926 -20.978 20.00 3.40 2VFB
+ATOM 1231 N GLY 26 49.302 -12.861 -21.096 20.00 3.40 2VFB
+ATOM 1232 H GLY 26 49.149 -12.393 -21.944 0.00 0.00 2VFB
+ATOM 1233 CA GLY 26 50.342 -12.415 -20.205 20.00 3.40 2VFB
+ATOM 1234 C GLY 26 50.004 -12.825 -18.786 20.00 3.40 2VFB
+ATOM 1235 O GLY 26 50.861 -12.595 -17.940 20.00 3.40 2VFB
+ATOM 1236 N PHE 27 48.849 -13.425 -18.455 20.00 3.40 2VFB
+ATOM 1237 H PHE 27 49.089 -12.486 -18.603 0.00 0.00 2VFB
+ATOM 1238 CA PHE 27 48.563 -13.904 -17.096 20.00 3.40 2VFB
+ATOM 1239 CB PHE 27 48.013 -12.780 -16.193 20.00 3.40 2VFB
+ATOM 1240 CG PHE 27 46.679 -12.194 -16.654 20.00 3.40 2VFB
+ATOM 1241 CD PHE 27 46.652 -11.247 -17.665 20.00 3.40 2VFB
+ATOM 1242 CD2 PHE 27 45.499 -12.593 -16.041 20.00 3.40 2VFB
+ATOM 1243 CE1 PHE 27 45.449 -10.689 -18.055 20.00 3.40 2VFB
+ATOM 1244 CE2 PHE 27 44.295 -12.052 -16.430 20.00 3.40 2VFB
+ATOM 1245 CZ PHE 27 44.279 -11.097 -17.436 20.00 3.40 2VFB
+ATOM 1246 C PHE 27 47.537 -15.026 -17.154 20.00 3.40 2VFB
+ATOM 1247 O PHE 27 46.823 -15.173 -18.157 20.00 3.40 2VFB
+ATOM 1248 N SER 28 47.411 -15.830 -16.114 20.00 3.40 2VFB
+ATOM 1249 H SER 28 48.285 -15.947 -15.686 0.00 0.00 2VFB
+ATOM 1250 CA SER 28 46.436 -16.908 -16.082 20.00 3.40 2VFB
+ATOM 1251 CB SER 28 46.968 -18.081 -15.260 20.00 3.40 2VFB
+ATOM 1252 OG SER 28 46.024 -19.159 -15.232 20.00 3.40 2VFB
+ATOM 1253 HG SER 28 45.203 -18.855 -14.839 0.00 0.00 2VFB
+ATOM 1254 C SER 28 45.113 -16.433 -15.456 20.00 3.40 2VFB
+ATOM 1255 O SER 28 45.106 -15.719 -14.443 20.00 3.40 2VFB
+ATOM 1256 N LEU 29 43.993 -16.911 -16.000 20.00 3.40 2VFB
+ATOM 1257 H LEU 29 44.811 -16.745 -15.487 0.00 0.00 2VFB
+ATOM 1258 CA LEU 29 42.710 -16.543 -15.451 20.00 3.40 2VFB
+ATOM 1259 CB LEU 29 41.611 -16.838 -16.474 20.00 3.40 2VFB
+ATOM 1260 CG LEU 29 41.524 -15.822 -17.629 20.00 3.40 2VFB
+ATOM 1261 CD LEU 29 40.508 -16.336 -18.618 20.00 3.40 2VFB
+ATOM 1262 CD2 LEU 29 41.183 -14.413 -17.115 20.00 3.40 2VFB
+ATOM 1263 C LEU 29 42.420 -17.248 -14.128 20.00 3.40 2VFB
+ATOM 1264 O LEU 29 41.528 -16.831 -13.382 20.00 3.40 2VFB
+ATOM 1265 N THR 30 43.187 -18.280 -13.751 20.00 3.40 2VFB
+ATOM 1266 H THR 30 42.469 -18.283 -14.418 0.00 0.00 2VFB
+ATOM 1267 CA THR 30 42.976 -18.901 -12.451 20.00 3.40 2VFB
+ATOM 1268 CB THR 30 43.653 -20.318 -12.432 20.00 3.40 2VFB
+ATOM 1269 OG1 THR 30 45.053 -20.150 -12.606 20.00 3.40 2VFB
+ATOM 1270 HG1 THR 30 45.222 -19.717 -13.446 0.00 0.00 2VFB
+ATOM 1271 CG2 THR 30 43.137 -21.222 -13.536 20.00 3.40 2VFB
+ATOM 1272 C THR 30 43.527 -18.003 -11.315 20.00 3.40 2VFB
+ATOM 1273 O THR 30 43.037 -18.018 -10.171 20.00 3.40 2VFB
+ATOM 1274 N GLY 31 44.524 -17.137 -11.566 20.00 3.40 2VFB
+ATOM 1275 H GLY 31 44.584 -18.115 -11.533 0.00 0.00 2VFB
+ATOM 1276 CA GLY 31 45.126 -16.338 -10.518 20.00 3.40 2VFB
+ATOM 1277 C GLY 31 44.585 -14.934 -10.391 20.00 3.40 2VFB
+ATOM 1278 O GLY 31 45.027 -14.213 -9.484 20.00 3.40 2VFB
+ATOM 1279 N TYR 32 43.658 -14.490 -11.249 20.00 3.40 2VFB
+ATOM 1280 H TYR 32 43.115 -15.183 -11.679 0.00 0.00 2VFB
+ATOM 1281 CA TYR 32 43.196 -13.097 -11.238 20.00 3.40 2VFB
+ATOM 1282 CB TYR 32 43.891 -12.222 -12.307 20.00 3.40 2VFB
+ATOM 1283 CG TYR 32 45.370 -12.107 -12.070 20.00 3.40 2VFB
+ATOM 1284 CD TYR 32 46.196 -13.092 -12.594 20.00 3.40 2VFB
+ATOM 1285 CE1 TYR 32 47.535 -13.059 -12.321 20.00 3.40 2VFB
+ATOM 1286 CD2 TYR 32 45.858 -11.081 -11.286 20.00 3.40 2VFB
+ATOM 1287 CE2 TYR 32 47.200 -11.036 -11.012 20.00 3.40 2VFB
+ATOM 1288 CZ TYR 32 48.011 -12.032 -11.533 20.00 3.40 2VFB
+ATOM 1289 OH TYR 32 49.354 -12.005 -11.246 20.00 3.40 2VFB
+ATOM 1290 HH TYR 32 49.787 -12.749 -11.670 0.00 0.00 2VFB
+ATOM 1291 C TYR 32 41.710 -12.987 -11.520 20.00 3.40 2VFB
+ATOM 1292 O TYR 32 41.143 -13.846 -12.189 20.00 3.40 2VFB
+ATOM 1293 N GLY 33 41.065 -11.924 -11.044 20.00 3.40 2VFB
+ATOM 1294 H GLY 33 41.657 -12.450 -11.622 0.00 0.00 2VFB
+ATOM 1295 CA GLY 33 39.686 -11.730 -11.411 20.00 3.40 2VFB
+ATOM 1296 C GLY 33 39.614 -10.832 -12.656 20.00 3.40 2VFB
+ATOM 1297 O GLY 33 40.567 -10.108 -12.987 20.00 3.40 2VFB
+ATOM 1298 N VAL 34 38.517 -10.854 -13.395 20.00 3.40 2VFB
+ATOM 1299 H VAL 34 38.173 -10.635 -12.504 0.00 0.00 2VFB
+ATOM 1300 CA VAL 34 38.293 -9.944 -14.502 20.00 3.40 2VFB
+ATOM 1301 CB VAL 34 38.247 -10.687 -15.870 20.00 3.40 2VFB
+ATOM 1302 CG1 VAL 34 37.964 -9.743 -17.027 20.00 3.40 2VFB
+ATOM 1303 CG2 VAL 34 39.625 -11.287 -16.147 20.00 3.40 2VFB
+ATOM 1304 C VAL 34 36.941 -9.277 -14.227 20.00 3.40 2VFB
+ATOM 1305 O VAL 34 35.942 -9.925 -13.908 20.00 3.40 2VFB
+ATOM 1306 N ASN 35 36.908 -7.952 -14.298 20.00 3.40 2VFB
+ATOM 1307 H ASN 35 37.138 -8.235 -15.208 0.00 0.00 2VFB
+ATOM 1308 CA ASN 35 35.716 -7.133 -14.065 20.00 3.40 2VFB
+ATOM 1309 CB ASN 35 36.000 -5.913 -13.189 20.00 3.40 2VFB
+ATOM 1310 CG ASN 35 36.279 -6.196 -11.729 20.00 3.40 2VFB
+ATOM 1311 OD1 ASN 35 35.683 -5.576 -10.848 20.00 3.40 2VFB
+ATOM 1312 ND2 ASN 35 37.179 -7.104 -11.354 20.00 3.40 2VFB
+ATOM 1313 HD21 ASN 35 37.679 -7.607 -12.030 0.00 0.00 2VFB
+ATOM 1314 HD22 ASN 35 37.312 -7.239 -10.393 0.00 0.00 2VFB
+ATOM 1315 C ASN 35 35.261 -6.595 -15.412 20.00 3.40 2VFB
+ATOM 1316 O ASN 35 36.049 -6.454 -16.362 20.00 3.40 2VFB
+ATOM 1317 N TRP 36 33.994 -6.241 -15.480 20.00 3.40 2VFB
+ATOM 1318 H TRP 36 33.518 -6.949 -14.997 0.00 0.00 2VFB
+ATOM 1319 CA TRP 36 33.417 -5.665 -16.660 20.00 3.40 2VFB
+ATOM 1320 CB TRP 36 32.319 -6.588 -17.212 20.00 3.40 2VFB
+ATOM 1321 CG TRP 36 32.823 -7.791 -17.999 20.00 3.40 2VFB
+ATOM 1322 CD2 TRP 36 33.210 -7.765 -19.319 20.00 3.40 2VFB
+ATOM 1323 CE2 TRP 36 33.501 -9.099 -19.559 20.00 3.40 2VFB
+ATOM 1324 CE3 TRP 36 33.342 -6.798 -20.310 20.00 3.40 2VFB
+ATOM 1325 CD TRP 36 32.881 -9.043 -17.458 20.00 3.40 2VFB
+ATOM 1326 NE1 TRP 36 33.295 -9.810 -18.442 20.00 3.40 2VFB
+ATOM 1327 HE1 TRP 36 33.435 -10.774 -18.368 0.00 0.00 2VFB
+ATOM 1328 CZ2 TRP 36 33.925 -9.521 -20.798 20.00 3.40 2VFB
+ATOM 1329 CZ3 TRP 36 33.769 -7.215 -21.555 20.00 3.40 2VFB
+ATOM 1330 CH2 TRP 36 34.056 -8.557 -21.784 20.00 3.40 2VFB
+ATOM 1331 C TRP 36 32.828 -4.341 -16.173 20.00 3.40 2VFB
+ATOM 1332 O TRP 36 32.183 -4.258 -15.108 20.00 3.40 2VFB
+ATOM 1333 N VAL 37 33.131 -3.299 -16.938 20.00 3.40 2VFB
+ATOM 1334 H VAL 37 32.440 -3.934 -17.220 0.00 0.00 2VFB
+ATOM 1335 CA VAL 37 32.776 -1.917 -16.652 20.00 3.40 2VFB
+ATOM 1336 CB VAL 37 34.068 -1.203 -16.128 20.00 3.40 2VFB
+ATOM 1337 CG1 VAL 37 33.844 0.333 -16.052 20.00 3.40 2VFB
+ATOM 1338 CG2 VAL 37 34.437 -1.713 -14.764 20.00 3.40 2VFB
+ATOM 1339 C VAL 37 32.253 -1.258 -17.932 20.00 3.40 2VFB
+ATOM 1340 O VAL 37 32.809 -1.501 -19.013 20.00 3.40 2VFB
+ATOM 1341 N ARG 38 31.210 -0.428 -17.916 20.00 3.40 2VFB
+ATOM 1342 H ARG 38 31.185 -1.407 -17.886 0.00 0.00 2VFB
+ATOM 1343 CA ARG 38 30.857 0.277 -19.152 20.00 3.40 2VFB
+ATOM 1344 CB ARG 38 29.499 -0.191 -19.693 20.00 3.40 2VFB
+ATOM 1345 CG ARG 38 28.318 0.185 -18.834 20.00 3.40 2VFB
+ATOM 1346 CD ARG 38 27.067 -0.424 -19.381 20.00 3.40 2VFB
+ATOM 1347 NE ARG 38 25.955 -0.020 -18.550 20.00 3.40 2VFB
+ATOM 1348 HE ARG 38 26.116 0.633 -17.838 0.00 0.00 2VFB
+ATOM 1349 CZ ARG 38 24.713 -0.499 -18.711 20.00 3.40 2VFB
+ATOM 1350 NH1 ARG 38 24.418 -1.371 -19.674 20.00 3.40 2VFB
+ATOM 1351 HH11 ARG 38 25.132 -1.685 -20.300 0.00 0.00 2VFB
+ATOM 1352 HH12 ARG 38 23.483 -1.712 -19.771 0.00 0.00 2VFB
+ATOM 1353 NH2 ARG 38 23.760 -0.095 -17.866 20.00 3.40 2VFB
+ATOM 1354 HH21 ARG 38 23.981 0.550 -17.135 0.00 0.00 2VFB
+ATOM 1355 HH22 ARG 38 22.826 -0.438 -17.965 0.00 0.00 2VFB
+ATOM 1356 C ARG 38 30.823 1.793 -18.933 20.00 3.40 2VFB
+ATOM 1357 O ARG 38 30.878 2.297 -17.796 20.00 3.40 2VFB
+ATOM 1358 N GLN 39 30.847 2.556 -20.012 20.00 3.40 2VFB
+ATOM 1359 H GLN 39 30.205 2.020 -19.500 0.00 0.00 2VFB
+ATOM 1360 CA GLN 39 30.822 4.002 -19.917 20.00 3.40 2VFB
+ATOM 1361 CB GLN 39 32.225 4.536 -20.080 20.00 3.40 2VFB
+ATOM 1362 CG GLN 39 32.281 6.044 -20.029 20.00 3.40 2VFB
+ATOM 1363 CD GLN 39 33.716 6.492 -19.925 20.00 3.40 2VFB
+ATOM 1364 OE1 GLN 39 34.624 5.852 -20.471 20.00 3.40 2VFB
+ATOM 1365 NE2 GLN 39 33.981 7.526 -19.143 20.00 3.40 2VFB
+ATOM 1366 HE21 GLN 39 33.256 7.971 -18.657 0.00 0.00 2VFB
+ATOM 1367 HE22 GLN 39 34.914 7.815 -19.077 0.00 0.00 2VFB
+ATOM 1368 C GLN 39 29.917 4.541 -21.015 20.00 3.40 2VFB
+ATOM 1369 O GLN 39 30.293 4.444 -22.195 20.00 3.40 2VFB
+ATOM 1370 N PRO 40 28.701 5.043 -20.748 20.00 3.40 2VFB
+ATOM 1371 CD PRO 40 28.061 5.081 -19.433 20.00 3.40 2VFB
+ATOM 1372 CA PRO 40 27.815 5.638 -21.748 20.00 3.40 2VFB
+ATOM 1373 CB PRO 40 26.529 5.963 -20.992 20.00 3.40 2VFB
+ATOM 1374 CG PRO 40 26.591 5.019 -19.823 20.00 3.40 2VFB
+ATOM 1375 C PRO 40 28.489 6.863 -22.344 20.00 3.40 2VFB
+ATOM 1376 O PRO 40 29.371 7.454 -21.699 20.00 3.40 2VFB
+ATOM 1377 N PRO 41 28.123 7.263 -23.564 20.00 3.40 2VFB
+ATOM 1378 CD PRO 41 27.101 6.616 -24.394 20.00 3.40 2VFB
+ATOM 1379 CA PRO 41 28.678 8.423 -24.256 20.00 3.40 2VFB
+ATOM 1380 CB PRO 41 27.804 8.588 -25.478 20.00 3.40 2VFB
+ATOM 1381 CG PRO 41 27.402 7.162 -25.789 20.00 3.40 2VFB
+ATOM 1382 C PRO 41 28.669 9.636 -23.356 20.00 3.40 2VFB
+ATOM 1383 O PRO 41 27.635 9.988 -22.788 20.00 3.40 2VFB
+ATOM 1384 N GLY 42 29.880 10.146 -23.151 20.00 3.40 2VFB
+ATOM 1385 H GLY 42 29.255 10.204 -23.904 0.00 0.00 2VFB
+ATOM 1386 CA GLY 42 30.141 11.317 -22.331 20.00 3.40 2VFB
+ATOM 1387 C GLY 42 29.638 11.183 -20.900 20.00 3.40 2VFB
+ATOM 1388 O GLY 42 29.242 12.183 -20.297 20.00 3.40 2VFB
+ATOM 1389 N LYS 43 29.598 9.956 -20.355 20.00 3.40 2VFB
+ATOM 1390 H LYS 43 30.149 9.290 -20.818 0.00 0.00 2VFB
+ATOM 1391 CA LYS 43 29.167 9.719 -18.989 20.00 3.40 2VFB
+ATOM 1392 CB LYS 43 27.964 8.798 -18.987 20.00 3.40 2VFB
+ATOM 1393 CG LYS 43 26.579 9.402 -18.820 20.00 3.40 2VFB
+ATOM 1394 CD LYS 43 26.207 10.427 -19.882 20.00 3.40 2VFB
+ATOM 1395 CE LYS 43 24.730 10.769 -19.782 20.00 3.40 2VFB
+ATOM 1396 NZ LYS 43 24.442 12.021 -20.462 20.00 3.40 2VFB
+ATOM 1397 HZ1 LYS 43 24.699 11.938 -21.466 0.00 0.00 2VFB
+ATOM 1398 HZ2 LYS 43 24.993 12.787 -20.026 0.00 0.00 2VFB
+ATOM 1399 HZ3 LYS 43 23.427 12.234 -20.380 0.00 0.00 2VFB
+ATOM 1400 C LYS 43 30.296 9.085 -18.188 20.00 3.40 2VFB
+ATOM 1401 O LYS 43 31.385 8.866 -18.723 20.00 3.40 2VFB
+ATOM 1402 N GLY 44 30.070 8.772 -16.915 20.00 3.40 2VFB
+ATOM 1403 H GLY 44 30.127 9.718 -17.165 0.00 0.00 2VFB
+ATOM 1404 CA GLY 44 31.065 8.194 -16.044 20.00 3.40 2VFB
+ATOM 1405 C GLY 44 31.052 6.678 -16.109 20.00 3.40 2VFB
+ATOM 1406 O GLY 44 30.279 6.074 -16.851 20.00 3.40 2VFB
+ATOM 1407 N LEU 45 31.920 6.031 -15.345 20.00 3.40 2VFB
+ATOM 1408 H LEU 45 31.451 6.455 -14.596 0.00 0.00 2VFB
+ATOM 1409 CA LEU 45 32.060 4.576 -15.391 20.00 3.40 2VFB
+ATOM 1410 CB LEU 45 33.448 4.219 -14.882 20.00 3.40 2VFB
+ATOM 1411 CG LEU 45 34.611 4.833 -15.668 20.00 3.40 2VFB
+ATOM 1412 CD LEU 45 35.896 4.633 -14.878 20.00 3.40 2VFB
+ATOM 1413 CD2 LEU 45 34.671 4.224 -17.083 20.00 3.40 2VFB
+ATOM 1414 C LEU 45 30.990 3.891 -14.573 20.00 3.40 2VFB
+ATOM 1415 O LEU 45 30.569 4.453 -13.551 20.00 3.40 2VFB
+ATOM 1416 N GLU 46 30.543 2.712 -15.005 20.00 3.40 2VFB
+ATOM 1417 H GLU 46 31.482 2.437 -14.952 0.00 0.00 2VFB
+ATOM 1418 CA GLU 46 29.525 1.952 -14.307 20.00 3.40 2VFB
+ATOM 1419 CB GLU 46 28.279 1.958 -15.119 20.00 3.40 2VFB
+ATOM 1420 CG GLU 46 27.088 1.257 -14.509 20.00 3.40 2VFB
+ATOM 1421 CD GLU 46 25.834 1.283 -15.382 20.00 3.40 2VFB
+ATOM 1422 OE1 GLU 46 25.737 2.058 -16.344 20.00 3.40 2VFB
+ATOM 1423 OE2 GLU 46 24.934 0.506 -15.087 20.00 3.40 2VFB
+ATOM 1424 C GLU 46 30.016 0.532 -14.152 20.00 3.40 2VFB
+ATOM 1425 O GLU 46 30.392 -0.055 -15.174 20.00 3.40 2VFB
+ATOM 1426 N TRP 47 30.054 -0.021 -12.931 20.00 3.40 2VFB
+ATOM 1427 H TRP 47 30.719 0.688 -13.051 0.00 0.00 2VFB
+ATOM 1428 CA TRP 47 30.489 -1.404 -12.698 20.00 3.40 2VFB
+ATOM 1429 CB TRP 47 30.924 -1.573 -11.210 20.00 3.40 2VFB
+ATOM 1430 CG TRP 47 31.604 -2.899 -10.816 20.00 3.40 2VFB
+ATOM 1431 CD2 TRP 47 31.021 -4.005 -10.200 20.00 3.40 2VFB
+ATOM 1432 CE2 TRP 47 32.102 -4.884 -10.109 20.00 3.40 2VFB
+ATOM 1433 CE3 TRP 47 29.775 -4.420 -9.716 20.00 3.40 2VFB
+ATOM 1434 CD TRP 47 32.942 -3.087 -11.073 20.00 3.40 2VFB
+ATOM 1435 NE1 TRP 47 33.205 -4.291 -10.624 20.00 3.40 2VFB
+ATOM 1436 HE1 TRP 47 34.088 -4.709 -10.657 0.00 0.00 2VFB
+ATOM 1437 CZ2 TRP 47 31.961 -6.149 -9.535 20.00 3.40 2VFB
+ATOM 1438 CZ3 TRP 47 29.641 -5.683 -9.148 20.00 3.40 2VFB
+ATOM 1439 CH2 TRP 47 30.714 -6.542 -9.062 20.00 3.40 2VFB
+ATOM 1440 C TRP 47 29.367 -2.395 -13.051 20.00 3.40 2VFB
+ATOM 1441 O TRP 47 28.195 -2.206 -12.679 20.00 3.40 2VFB
+ATOM 1442 N LEU 48 29.689 -3.439 -13.823 20.00 3.40 2VFB
+ATOM 1443 H LEU 48 30.562 -3.719 -13.476 0.00 0.00 2VFB
+ATOM 1444 CA LEU 48 28.701 -4.440 -14.206 20.00 3.40 2VFB
+ATOM 1445 CB LEU 48 28.812 -4.766 -15.708 20.00 3.40 2VFB
+ATOM 1446 CG LEU 48 28.613 -3.554 -16.634 20.00 3.40 2VFB
+ATOM 1447 CD LEU 48 28.852 -3.959 -18.075 20.00 3.40 2VFB
+ATOM 1448 CD2 LEU 48 27.210 -2.998 -16.481 20.00 3.40 2VFB
+ATOM 1449 C LEU 48 28.826 -5.725 -13.415 20.00 3.40 2VFB
+ATOM 1450 O LEU 48 27.803 -6.295 -13.022 20.00 3.40 2VFB
+ATOM 1451 N GLY 49 30.035 -6.171 -13.084 20.00 3.40 2VFB
+ATOM 1452 H GLY 49 29.975 -6.146 -14.062 0.00 0.00 2VFB
+ATOM 1453 CA GLY 49 30.211 -7.432 -12.404 20.00 3.40 2VFB
+ATOM 1454 C GLY 49 31.609 -7.968 -12.579 20.00 3.40 2VFB
+ATOM 1455 O GLY 49 32.454 -7.299 -13.190 20.00 3.40 2VFB
+ATOM 1456 N MET 50 31.859 -9.164 -12.059 20.00 3.40 2VFB
+ATOM 1457 H MET 50 31.234 -9.419 -11.348 0.00 0.00 2VFB
+ATOM 1458 CA MET 50 33.170 -9.785 -12.130 20.00 3.40 2VFB
+ATOM 1459 CB MET 50 34.037 -9.246 -11.017 20.00 3.40 2VFB
+ATOM 1460 CG MET 50 33.638 -9.738 -9.612 20.00 3.40 2VFB
+ATOM 1461 SD MET 50 34.588 -8.921 -8.354 20.00 3.40 2VFB
+ATOM 1462 CE MET 50 36.130 -9.691 -8.681 20.00 3.40 2VFB
+ATOM 1463 C MET 50 33.103 -11.301 -12.006 20.00 3.40 2VFB
+ATOM 1464 O MET 50 32.080 -11.876 -11.620 20.00 3.40 2VFB
+ATOM 1465 N ILE 51 34.218 -11.932 -12.345 20.00 3.40 2VFB
+ATOM 1466 H ILE 51 33.323 -11.542 -12.253 0.00 0.00 2VFB
+ATOM 1467 CA ILE 51 34.414 -13.350 -12.139 20.00 3.40 2VFB
+ATOM 1468 CB ILE 51 34.244 -14.146 -13.491 20.00 3.40 2VFB
+ATOM 1469 CG2 ILE 51 35.237 -13.655 -14.574 20.00 3.40 2VFB
+ATOM 1470 CG1 ILE 51 34.357 -15.655 -13.155 20.00 3.40 2VFB
+ATOM 1471 CD ILE 51 33.777 -16.639 -14.218 20.00 3.40 2VFB
+ATOM 1472 C ILE 51 35.837 -13.422 -11.570 20.00 3.40 2VFB
+ATOM 1473 O ILE 51 36.815 -12.769 -12.018 20.00 3.40 2VFB
+ATOM 1474 N TRP 52 35.809 -14.065 -10.397 20.00 3.40 2VFB
+ATOM 1475 H TRP 52 35.402 -13.174 -10.380 0.00 0.00 2VFB
+ATOM 1476 CA TRP 52 37.013 -14.326 -9.635 20.00 3.40 2VFB
+ATOM 1477 CB TRP 52 36.632 -14.724 -8.195 20.00 3.40 2VFB
+ATOM 1478 CG TRP 52 35.954 -13.630 -7.377 20.00 3.40 2VFB
+ATOM 1479 CD2 TRP 52 36.593 -12.707 -6.602 20.00 3.40 2VFB
+ATOM 1480 CE2 TRP 52 35.529 -11.924 -6.149 20.00 3.40 2VFB
+ATOM 1481 CE3 TRP 52 37.874 -12.392 -6.221 20.00 3.40 2VFB
+ATOM 1482 CD TRP 52 34.591 -13.448 -7.392 20.00 3.40 2VFB
+ATOM 1483 NE1 TRP 52 34.372 -12.398 -6.648 20.00 3.40 2VFB
+ATOM 1484 HE1 TRP 52 33.492 -12.011 -6.477 0.00 0.00 2VFB
+ATOM 1485 CZ2 TRP 52 35.739 -10.833 -5.312 20.00 3.40 2VFB
+ATOM 1486 CZ3 TRP 52 38.077 -11.306 -5.391 20.00 3.40 2VFB
+ATOM 1487 CH2 TRP 52 37.038 -10.522 -4.944 20.00 3.40 2VFB
+ATOM 1488 C TRP 52 37.841 -15.442 -10.285 20.00 3.40 2VFB
+ATOM 1489 O TRP 52 37.302 -16.259 -11.035 20.00 3.40 2VFB
+ATOM 1490 N GLY 53 39.104 -15.573 -9.879 20.00 3.40 2VFB
+ATOM 1491 H GLY 53 39.375 -14.633 -9.937 0.00 0.00 2VFB
+ATOM 1492 CA GLY 53 40.013 -16.626 -10.331 20.00 3.40 2VFB
+ATOM 1493 C GLY 53 39.428 -18.014 -10.136 20.00 3.40 2VFB
+ATOM 1494 O GLY 53 39.576 -18.900 -10.974 20.00 3.40 2VFB
+ATOM 1495 N ASP 54 38.703 -18.200 -9.031 20.00 3.40 2VFB
+ATOM 1496 H ASP 54 38.557 -17.417 -8.461 0.00 0.00 2VFB
+ATOM 1497 CA ASP 54 38.024 -19.451 -8.736 20.00 3.40 2VFB
+ATOM 1498 CB ASP 54 37.788 -19.563 -7.232 20.00 3.40 2VFB
+ATOM 1499 CG ASP 54 36.897 -18.497 -6.588 20.00 3.40 2VFB
+ATOM 1500 OD1 ASP 54 36.139 -17.809 -7.263 20.00 3.40 2VFB
+ATOM 1501 OD2 ASP 54 36.970 -18.356 -5.376 20.00 3.40 2VFB
+ATOM 1502 C ASP 54 36.701 -19.694 -9.443 20.00 3.40 2VFB
+ATOM 1503 O ASP 54 36.041 -20.691 -9.178 20.00 3.40 2VFB
+ATOM 1504 N GLY 55 36.222 -18.800 -10.311 20.00 3.40 2VFB
+ATOM 1505 H GLY 55 36.791 -18.033 -10.528 0.00 0.00 2VFB
+ATOM 1506 CA GLY 55 34.983 -19.020 -11.047 20.00 3.40 2VFB
+ATOM 1507 C GLY 55 33.723 -18.425 -10.443 20.00 3.40 2VFB
+ATOM 1508 O GLY 55 32.674 -18.403 -11.089 20.00 3.40 2VFB
+ATOM 1509 N ASN 56 33.754 -17.942 -9.202 20.00 3.40 2VFB
+ATOM 1510 H ASN 56 34.401 -18.415 -8.638 0.00 0.00 2VFB
+ATOM 1511 CA ASN 56 32.588 -17.303 -8.598 20.00 3.40 2VFB
+ATOM 1512 CB ASN 56 32.821 -17.065 -7.118 20.00 3.40 2VFB
+ATOM 1513 CG ASN 56 32.739 -18.366 -6.337 20.00 3.40 2VFB
+ATOM 1514 OD1 ASN 56 33.714 -18.805 -5.759 20.00 3.40 2VFB
+ATOM 1515 ND2 ASN 56 31.600 -19.018 -6.283 20.00 3.40 2VFB
+ATOM 1516 HD21 ASN 56 30.811 -18.665 -6.744 0.00 0.00 2VFB
+ATOM 1517 HD22 ASN 56 31.581 -19.853 -5.772 0.00 0.00 2VFB
+ATOM 1518 C ASN 56 32.327 -15.982 -9.282 20.00 3.40 2VFB
+ATOM 1519 O ASN 56 33.278 -15.332 -9.747 20.00 3.40 2VFB
+ATOM 1520 N THR 57 31.066 -15.595 -9.388 20.00 3.40 2VFB
+ATOM 1521 H THR 57 31.475 -16.313 -9.916 0.00 0.00 2VFB
+ATOM 1522 CA THR 57 30.685 -14.350 -10.029 20.00 3.40 2VFB
+ATOM 1523 CB THR 57 29.808 -14.667 -11.243 20.00 3.40 2VFB
+ATOM 1524 OG1 THR 57 28.720 -15.498 -10.801 20.00 3.40 2VFB
+ATOM 1525 HG1 THR 57 29.069 -16.309 -10.424 0.00 0.00 2VFB
+ATOM 1526 CG2 THR 57 30.650 -15.305 -12.354 20.00 3.40 2VFB
+ATOM 1527 C THR 57 29.946 -13.430 -9.069 20.00 3.40 2VFB
+ATOM 1528 O THR 57 29.361 -13.910 -8.092 20.00 3.40 2VFB
+ATOM 1529 N ASP 58 30.011 -12.118 -9.266 20.00 3.40 2VFB
+ATOM 1530 H ASP 58 29.626 -13.002 -9.441 0.00 0.00 2VFB
+ATOM 1531 CA ASP 58 29.269 -11.142 -8.468 20.00 3.40 2VFB
+ATOM 1532 CB ASP 58 30.126 -10.503 -7.358 20.00 3.40 2VFB
+ATOM 1533 CG ASP 58 30.353 -11.455 -6.163 20.00 3.40 2VFB
+ATOM 1534 OD1 ASP 58 29.382 -11.930 -5.562 20.00 3.40 2VFB
+ATOM 1535 OD2 ASP 58 31.509 -11.740 -5.843 20.00 3.40 2VFB
+ATOM 1536 C ASP 58 28.835 -10.078 -9.447 20.00 3.40 2VFB
+ATOM 1537 O ASP 58 29.572 -9.779 -10.403 20.00 3.40 2VFB
+ATOM 1538 N TYR 59 27.634 -9.546 -9.281 20.00 3.40 2VFB
+ATOM 1539 H TYR 59 27.073 -10.097 -8.697 0.00 0.00 2VFB
+ATOM 1540 CA TYR 59 27.019 -8.643 -10.238 20.00 3.40 2VFB
+ATOM 1541 CB TYR 59 25.869 -9.335 -10.937 20.00 3.40 2VFB
+ATOM 1542 CG TYR 59 26.221 -10.624 -11.659 20.00 3.40 2VFB
+ATOM 1543 CD TYR 59 26.767 -10.527 -12.921 20.00 3.40 2VFB
+ATOM 1544 CE1 TYR 59 27.124 -11.676 -13.606 20.00 3.40 2VFB
+ATOM 1545 CD2 TYR 59 26.012 -11.862 -11.073 20.00 3.40 2VFB
+ATOM 1546 CE2 TYR 59 26.370 -13.011 -11.755 20.00 3.40 2VFB
+ATOM 1547 CZ TYR 59 26.915 -12.902 -13.023 20.00 3.40 2VFB
+ATOM 1548 OH TYR 59 27.250 -14.022 -13.752 20.00 3.40 2VFB
+ATOM 1549 HH TYR 59 27.045 -14.809 -13.242 0.00 0.00 2VFB
+ATOM 1550 C TYR 59 26.469 -7.376 -9.604 20.00 3.40 2VFB
+ATOM 1551 O TYR 59 26.162 -7.315 -8.406 20.00 3.40 2VFB
+ATOM 1552 N ASN 60 26.386 -6.345 -10.444 20.00 3.40 2VFB
+ATOM 1553 H ASN 60 26.984 -6.416 -11.217 0.00 0.00 2VFB
+ATOM 1554 CA ASN 60 25.740 -5.077 -10.137 20.00 3.40 2VFB
+ATOM 1555 CB ASN 60 25.756 -4.194 -11.399 20.00 3.40 2VFB
+ATOM 1556 CG ASN 60 24.935 -2.898 -11.368 20.00 3.40 2VFB
+ATOM 1557 OD1 ASN 60 23.746 -2.863 -11.034 20.00 3.40 2VFB
+ATOM 1558 ND2 ASN 60 25.505 -1.777 -11.769 20.00 3.40 2VFB
+ATOM 1559 HD21 ASN 60 26.435 -1.784 -12.079 0.00 0.00 2VFB
+ATOM 1560 HD22 ASN 60 24.965 -0.961 -11.742 0.00 0.00 2VFB
+ATOM 1561 C ASN 60 24.302 -5.426 -9.721 20.00 3.40 2VFB
+ATOM 1562 O ASN 60 23.594 -6.174 -10.412 20.00 3.40 2VFB
+ATOM 1563 N SER 61 23.828 -4.874 -8.614 20.00 3.40 2VFB
+ATOM 1564 H SER 61 24.141 -3.945 -8.627 0.00 0.00 2VFB
+ATOM 1565 CA SER 61 22.518 -5.195 -8.059 20.00 3.40 2VFB
+ATOM 1566 CB SER 61 22.305 -4.336 -6.814 20.00 3.40 2VFB
+ATOM 1567 OG SER 61 23.325 -4.641 -5.874 20.00 3.40 2VFB
+ATOM 1568 HG SER 61 24.183 -4.451 -6.259 0.00 0.00 2VFB
+ATOM 1569 C SER 61 21.353 -4.999 -9.022 20.00 3.40 2VFB
+ATOM 1570 O SER 61 20.505 -5.879 -9.191 20.00 3.40 2VFB
+ATOM 1571 N ALA 62 21.360 -3.877 -9.736 20.00 3.40 2VFB
+ATOM 1572 H ALA 62 22.153 -3.301 -9.723 0.00 0.00 2VFB
+ATOM 1573 CA ALA 62 20.248 -3.559 -10.609 20.00 3.40 2VFB
+ATOM 1574 CB ALA 62 20.297 -2.075 -10.981 20.00 3.40 2VFB
+ATOM 1575 C ALA 62 20.237 -4.383 -11.888 20.00 3.40 2VFB
+ATOM 1576 O ALA 62 19.180 -4.647 -12.457 20.00 3.40 2VFB
+ATOM 1577 N LEU 63 21.400 -4.840 -12.343 20.00 3.40 2VFB
+ATOM 1578 H LEU 63 20.938 -5.290 -11.605 0.00 0.00 2VFB
+ATOM 1579 CA LEU 63 21.514 -5.491 -13.630 20.00 3.40 2VFB
+ATOM 1580 CB LEU 63 22.690 -4.862 -14.384 20.00 3.40 2VFB
+ATOM 1581 CG LEU 63 22.520 -3.534 -15.154 20.00 3.40 2VFB
+ATOM 1582 CD LEU 63 21.761 -2.478 -14.368 20.00 3.40 2VFB
+ATOM 1583 CD2 LEU 63 23.898 -2.981 -15.438 20.00 3.40 2VFB
+ATOM 1584 C LEU 63 21.683 -6.984 -13.550 20.00 3.40 2VFB
+ATOM 1585 O LEU 63 21.663 -7.668 -14.570 20.00 3.40 2VFB
+ATOM 1586 N LYS 64 21.790 -7.526 -12.341 20.00 3.40 2VFB
+ATOM 1587 H LYS 64 21.848 -7.150 -13.244 0.00 0.00 2VFB
+ATOM 1588 CA LYS 64 22.046 -8.934 -12.126 20.00 3.40 2VFB
+ATOM 1589 CB LYS 64 21.906 -9.197 -10.672 20.00 3.40 2VFB
+ATOM 1590 CG LYS 64 22.441 -10.538 -10.209 20.00 3.40 2VFB
+ATOM 1591 CD LYS 64 21.976 -10.830 -8.793 20.00 3.40 2VFB
+ATOM 1592 CE LYS 64 22.141 -9.632 -7.827 20.00 3.40 2VFB
+ATOM 1593 NZ LYS 64 20.900 -8.882 -7.654 20.00 3.40 2VFB
+ATOM 1594 HZ1 LYS 64 20.167 -9.509 -7.266 0.00 0.00 2VFB
+ATOM 1595 HZ2 LYS 64 20.588 -8.512 -8.574 0.00 0.00 2VFB
+ATOM 1596 HZ3 LYS 64 21.062 -8.090 -6.999 0.00 0.00 2VFB
+ATOM 1597 C LYS 64 21.161 -9.903 -12.900 20.00 3.40 2VFB
+ATOM 1598 O LYS 64 21.647 -10.911 -13.408 20.00 3.40 2VFB
+ATOM 1599 N SER 65 19.876 -9.605 -13.071 20.00 3.40 2VFB
+ATOM 1600 H SER 65 20.688 -9.309 -13.532 0.00 0.00 2VFB
+ATOM 1601 CA SER 65 18.924 -10.478 -13.756 20.00 3.40 2VFB
+ATOM 1602 CB SER 65 17.514 -9.959 -13.471 20.00 3.40 2VFB
+ATOM 1603 OG SER 65 17.472 -8.551 -13.704 20.00 3.40 2VFB
+ATOM 1604 HG SER 65 17.701 -8.371 -14.619 0.00 0.00 2VFB
+ATOM 1605 C SER 65 19.105 -10.609 -15.271 20.00 3.40 2VFB
+ATOM 1606 O SER 65 18.491 -11.468 -15.905 20.00 3.40 2VFB
+ATOM 1607 N ARG 66 19.871 -9.683 -15.856 20.00 3.40 2VFB
+ATOM 1608 H ARG 66 19.643 -8.876 -15.349 0.00 0.00 2VFB
+ATOM 1609 CA ARG 66 20.116 -9.598 -17.282 20.00 3.40 2VFB
+ATOM 1610 CB ARG 66 19.921 -8.172 -17.778 20.00 3.40 2VFB
+ATOM 1611 CG ARG 66 18.554 -7.597 -17.506 20.00 3.40 2VFB
+ATOM 1612 CD ARG 66 18.271 -6.445 -18.431 20.00 3.40 2VFB
+ATOM 1613 NE ARG 66 19.004 -5.242 -18.103 20.00 3.40 2VFB
+ATOM 1614 HE ARG 66 18.979 -4.908 -17.182 0.00 0.00 2VFB
+ATOM 1615 CZ ARG 66 19.714 -4.571 -19.015 20.00 3.40 2VFB
+ATOM 1616 NH1 ARG 66 19.923 -5.050 -20.249 20.00 3.40 2VFB
+ATOM 1617 HH11 ARG 66 19.543 -5.937 -20.512 0.00 0.00 2VFB
+ATOM 1618 HH12 ARG 66 20.459 -4.521 -20.907 0.00 0.00 2VFB
+ATOM 1619 NH2 ARG 66 20.251 -3.411 -18.650 20.00 3.40 2VFB
+ATOM 1620 HH21 ARG 66 20.117 -3.069 -17.720 0.00 0.00 2VFB
+ATOM 1621 HH22 ARG 66 20.789 -2.881 -19.305 0.00 0.00 2VFB
+ATOM 1622 C ARG 66 21.521 -10.011 -17.669 20.00 3.40 2VFB
+ATOM 1623 O ARG 66 21.809 -10.105 -18.862 20.00 3.40 2VFB
+ATOM 1624 N LEU 67 22.398 -10.214 -16.680 20.00 3.40 2VFB
+ATOM 1625 H LEU 67 21.728 -10.836 -17.032 0.00 0.00 2VFB
+ATOM 1626 CA LEU 67 23.810 -10.466 -16.902 20.00 3.40 2VFB
+ATOM 1627 CB LEU 67 24.692 -9.504 -16.125 20.00 3.40 2VFB
+ATOM 1628 CG LEU 67 24.682 -8.026 -16.418 20.00 3.40 2VFB
+ATOM 1629 CD LEU 67 25.625 -7.366 -15.443 20.00 3.40 2VFB
+ATOM 1630 CD2 LEU 67 25.143 -7.732 -17.829 20.00 3.40 2VFB
+ATOM 1631 C LEU 67 24.276 -11.840 -16.508 20.00 3.40 2VFB
+ATOM 1632 O LEU 67 23.803 -12.444 -15.551 20.00 3.40 2VFB
+ATOM 1633 N SER 68 25.290 -12.310 -17.204 20.00 3.40 2VFB
+ATOM 1634 H SER 68 24.327 -12.182 -17.078 0.00 0.00 2VFB
+ATOM 1635 CA SER 68 25.881 -13.598 -16.967 20.00 3.40 2VFB
+ATOM 1636 CB SER 68 25.137 -14.617 -17.807 20.00 3.40 2VFB
+ATOM 1637 OG SER 68 25.835 -15.845 -17.750 20.00 3.40 2VFB
+ATOM 1638 HG SER 68 25.882 -16.145 -16.839 0.00 0.00 2VFB
+ATOM 1639 C SER 68 27.327 -13.451 -17.410 20.00 3.40 2VFB
+ATOM 1640 O SER 68 27.580 -12.983 -18.530 20.00 3.40 2VFB
+ATOM 1641 N ILE 69 28.281 -13.722 -16.526 20.00 3.40 2VFB
+ATOM 1642 H ILE 69 27.702 -12.972 -16.778 0.00 0.00 2VFB
+ATOM 1643 CA ILE 69 29.696 -13.703 -16.881 20.00 3.40 2VFB
+ATOM 1644 CB ILE 69 30.440 -12.704 -15.934 20.00 3.40 2VFB
+ATOM 1645 CG2 ILE 69 31.950 -12.837 -16.106 20.00 3.40 2VFB
+ATOM 1646 CG1 ILE 69 29.984 -11.275 -16.224 20.00 3.40 2VFB
+ATOM 1647 CD ILE 69 30.446 -10.239 -15.190 20.00 3.40 2VFB
+ATOM 1648 C ILE 69 30.229 -15.133 -16.737 20.00 3.40 2VFB
+ATOM 1649 O ILE 69 29.875 -15.843 -15.780 20.00 3.40 2VFB
+ATOM 1650 N SER 70 31.055 -15.618 -17.663 20.00 3.40 2VFB
+ATOM 1651 H SER 70 31.098 -14.986 -16.915 0.00 0.00 2VFB
+ATOM 1652 CA SER 70 31.699 -16.914 -17.555 20.00 3.40 2VFB
+ATOM 1653 CB SER 70 30.843 -17.950 -18.242 20.00 3.40 2VFB
+ATOM 1654 OG SER 70 30.637 -17.617 -19.601 20.00 3.40 2VFB
+ATOM 1655 HG SER 70 30.196 -16.766 -19.659 0.00 0.00 2VFB
+ATOM 1656 C SER 70 33.086 -16.853 -18.192 20.00 3.40 2VFB
+ATOM 1657 O SER 70 33.484 -15.816 -18.751 20.00 3.40 2VFB
+ATOM 1658 N LYS 71 33.896 -17.897 -18.063 20.00 3.40 2VFB
+ATOM 1659 H LYS 71 33.330 -18.693 -18.148 0.00 0.00 2VFB
+ATOM 1660 CA LYS 71 35.221 -17.884 -18.648 20.00 3.40 2VFB
+ATOM 1661 CB LYS 71 36.279 -17.347 -17.660 20.00 3.40 2VFB
+ATOM 1662 CG LYS 71 36.534 -18.161 -16.404 20.00 3.40 2VFB
+ATOM 1663 CD LYS 71 37.606 -17.485 -15.594 20.00 3.40 2VFB
+ATOM 1664 CE LYS 71 37.730 -18.251 -14.284 20.00 3.40 2VFB
+ATOM 1665 NZ LYS 71 39.058 -18.066 -13.724 20.00 3.40 2VFB
+ATOM 1666 HZ1 LYS 71 39.222 -17.055 -13.545 0.00 0.00 2VFB
+ATOM 1667 HZ2 LYS 71 39.770 -18.419 -14.395 0.00 0.00 2VFB
+ATOM 1668 HZ3 LYS 71 39.134 -18.592 -12.830 0.00 0.00 2VFB
+ATOM 1669 C LYS 71 35.629 -19.283 -19.068 20.00 3.40 2VFB
+ATOM 1670 O LYS 71 35.123 -20.303 -18.565 20.00 3.40 2VFB
+ATOM 1671 N ASP 72 36.553 -19.306 -20.012 20.00 3.40 2VFB
+ATOM 1672 H ASP 72 35.757 -18.968 -20.472 0.00 0.00 2VFB
+ATOM 1673 CA ASP 72 37.164 -20.542 -20.440 20.00 3.40 2VFB
+ATOM 1674 CB ASP 72 36.930 -20.755 -21.931 20.00 3.40 2VFB
+ATOM 1675 CG ASP 72 37.376 -22.140 -22.422 20.00 3.40 2VFB
+ATOM 1676 OD1 ASP 72 38.402 -22.654 -21.974 20.00 3.40 2VFB
+ATOM 1677 OD2 ASP 72 36.692 -22.703 -23.277 20.00 3.40 2VFB
+ATOM 1678 C ASP 72 38.635 -20.348 -20.151 20.00 3.40 2VFB
+ATOM 1679 O ASP 72 39.318 -19.643 -20.905 20.00 3.40 2VFB
+ATOM 1680 N ASN 73 39.153 -20.988 -19.104 20.00 3.40 2VFB
+ATOM 1681 H ASN 73 38.856 -21.859 -19.441 0.00 0.00 2VFB
+ATOM 1682 CA ASN 73 40.535 -20.800 -18.696 20.00 3.40 2VFB
+ATOM 1683 CB ASN 73 40.847 -21.539 -17.393 20.00 3.40 2VFB
+ATOM 1684 CG ASN 73 40.248 -20.942 -16.106 20.00 3.40 2VFB
+ATOM 1685 OD1 ASN 73 40.248 -19.743 -15.810 20.00 3.40 2VFB
+ATOM 1686 ND2 ASN 73 39.714 -21.790 -15.246 20.00 3.40 2VFB
+ATOM 1687 HD21 ASN 73 39.712 -22.750 -15.442 0.00 0.00 2VFB
+ATOM 1688 HD22 ASN 73 39.331 -21.420 -14.425 0.00 0.00 2VFB
+ATOM 1689 C ASN 73 41.545 -21.255 -19.729 20.00 3.40 2VFB
+ATOM 1690 O ASN 73 42.562 -20.581 -19.886 20.00 3.40 2VFB
+ATOM 1691 N SER 74 41.309 -22.321 -20.502 20.00 3.40 2VFB
+ATOM 1692 H SER 74 41.100 -21.367 -20.423 0.00 0.00 2VFB
+ATOM 1693 CA SER 74 42.260 -22.778 -21.505 20.00 3.40 2VFB
+ATOM 1694 CB SER 74 41.890 -24.181 -21.937 20.00 3.40 2VFB
+ATOM 1695 OG SER 74 40.499 -24.185 -22.223 20.00 3.40 2VFB
+ATOM 1696 HG SER 74 40.009 -23.936 -21.436 0.00 0.00 2VFB
+ATOM 1697 C SER 74 42.296 -21.868 -22.721 20.00 3.40 2VFB
+ATOM 1698 O SER 74 43.356 -21.634 -23.301 20.00 3.40 2VFB
+ATOM 1699 N LYS 75 41.154 -21.318 -23.130 20.00 3.40 2VFB
+ATOM 1700 H LYS 75 40.616 -21.147 -22.329 0.00 0.00 2VFB
+ATOM 1701 CA LYS 75 41.133 -20.371 -24.239 20.00 3.40 2VFB
+ATOM 1702 CB LYS 75 39.727 -20.252 -24.830 20.00 3.40 2VFB
+ATOM 1703 CG LYS 75 39.196 -21.590 -25.338 20.00 3.40 2VFB
+ATOM 1704 CD LYS 75 37.987 -21.548 -26.296 20.00 3.40 2VFB
+ATOM 1705 CE LYS 75 36.783 -20.729 -25.797 20.00 3.40 2VFB
+ATOM 1706 NZ LYS 75 35.515 -21.370 -26.112 20.00 3.40 2VFB
+ATOM 1707 HZ1 LYS 75 35.478 -22.306 -25.661 0.00 0.00 2VFB
+ATOM 1708 HZ2 LYS 75 35.428 -21.478 -27.143 0.00 0.00 2VFB
+ATOM 1709 HZ3 LYS 75 34.733 -20.783 -25.758 0.00 0.00 2VFB
+ATOM 1710 C LYS 75 41.598 -18.967 -23.853 20.00 3.40 2VFB
+ATOM 1711 O LYS 75 41.785 -18.147 -24.755 20.00 3.40 2VFB
+ATOM 1712 N SER 76 41.771 -18.683 -22.546 20.00 3.40 2VFB
+ATOM 1713 H SER 76 41.516 -18.753 -23.490 0.00 0.00 2VFB
+ATOM 1714 CA SER 76 42.103 -17.387 -21.977 20.00 3.40 2VFB
+ATOM 1715 CB SER 76 43.496 -16.954 -22.421 20.00 3.40 2VFB
+ATOM 1716 OG SER 76 44.406 -17.774 -21.703 20.00 3.40 2VFB
+ATOM 1717 HG SER 76 44.244 -18.696 -21.917 0.00 0.00 2VFB
+ATOM 1718 C SER 76 41.089 -16.305 -22.314 20.00 3.40 2VFB
+ATOM 1719 O SER 76 41.408 -15.149 -22.630 20.00 3.40 2VFB
+ATOM 1720 N GLN 77 39.811 -16.707 -22.237 20.00 3.40 2VFB
+ATOM 1721 H GLN 77 39.986 -17.498 -22.789 0.00 0.00 2VFB
+ATOM 1722 CA GLN 77 38.722 -15.807 -22.580 20.00 3.40 2VFB
+ATOM 1723 CB GLN 77 38.007 -16.253 -23.829 20.00 3.40 2VFB
+ATOM 1724 CG GLN 77 38.970 -16.138 -24.968 20.00 3.40 2VFB
+ATOM 1725 CD GLN 77 38.442 -16.596 -26.299 20.00 3.40 2VFB
+ATOM 1726 OE1 GLN 77 38.721 -15.959 -27.320 20.00 3.40 2VFB
+ATOM 1727 NE2 GLN 77 37.645 -17.657 -26.368 20.00 3.40 2VFB
+ATOM 1728 HE21 GLN 77 37.401 -18.141 -25.551 0.00 0.00 2VFB
+ATOM 1729 HE22 GLN 77 37.322 -17.923 -27.253 0.00 0.00 2VFB
+ATOM 1730 C GLN 77 37.676 -15.704 -21.488 20.00 3.40 2VFB
+ATOM 1731 O GLN 77 37.405 -16.711 -20.825 20.00 3.40 2VFB
+ATOM 1732 N VAL 78 37.080 -14.522 -21.357 20.00 3.40 2VFB
+ATOM 1733 H VAL 78 37.227 -15.444 -21.656 0.00 0.00 2VFB
+ATOM 1734 CA VAL 78 36.040 -14.230 -20.381 20.00 3.40 2VFB
+ATOM 1735 CB VAL 78 36.471 -13.107 -19.371 20.00 3.40 2VFB
+ATOM 1736 CG1 VAL 78 35.368 -12.822 -18.341 20.00 3.40 2VFB
+ATOM 1737 CG2 VAL 78 37.759 -13.538 -18.675 20.00 3.40 2VFB
+ATOM 1738 C VAL 78 34.902 -13.706 -21.239 20.00 3.40 2VFB
+ATOM 1739 O VAL 78 35.185 -12.957 -22.181 20.00 3.40 2VFB
+ATOM 1740 N PHE 79 33.641 -14.007 -20.911 20.00 3.40 2VFB
+ATOM 1741 H PHE 79 34.208 -14.745 -21.220 0.00 0.00 2VFB
+ATOM 1742 CA PHE 79 32.473 -13.619 -21.679 20.00 3.40 2VFB
+ATOM 1743 CB PHE 79 31.740 -14.848 -22.290 20.00 3.40 2VFB
+ATOM 1744 CG PHE 79 32.700 -15.831 -22.953 20.00 3.40 2VFB
+ATOM 1745 CD PHE 79 33.220 -15.572 -24.211 20.00 3.40 2VFB
+ATOM 1746 CD2 PHE 79 33.132 -16.933 -22.241 20.00 3.40 2VFB
+ATOM 1747 CE1 PHE 79 34.166 -16.423 -24.755 20.00 3.40 2VFB
+ATOM 1748 CE2 PHE 79 34.075 -17.777 -22.792 20.00 3.40 2VFB
+ATOM 1749 CZ PHE 79 34.595 -17.514 -24.034 20.00 3.40 2VFB
+ATOM 1750 C PHE 79 31.477 -12.893 -20.803 20.00 3.40 2VFB
+ATOM 1751 O PHE 79 31.224 -13.275 -19.657 20.00 3.40 2VFB
+ATOM 1752 N LEU 80 30.910 -11.832 -21.347 20.00 3.40 2VFB
+ATOM 1753 H LEU 80 30.744 -12.333 -22.173 0.00 0.00 2VFB
+ATOM 1754 CA LEU 80 29.825 -11.104 -20.708 20.00 3.40 2VFB
+ATOM 1755 CB LEU 80 30.075 -9.584 -20.655 20.00 3.40 2VFB
+ATOM 1756 CG LEU 80 28.942 -8.632 -20.207 20.00 3.40 2VFB
+ATOM 1757 CD LEU 80 28.633 -8.859 -18.745 20.00 3.40 2VFB
+ATOM 1758 CD2 LEU 80 29.358 -7.184 -20.371 20.00 3.40 2VFB
+ATOM 1759 C LEU 80 28.657 -11.371 -21.647 20.00 3.40 2VFB
+ATOM 1760 O LEU 80 28.734 -11.171 -22.877 20.00 3.40 2VFB
+ATOM 1761 N LYS 81 27.576 -11.854 -21.070 20.00 3.40 2VFB
+ATOM 1762 H LYS 81 27.825 -10.934 -20.843 0.00 0.00 2VFB
+ATOM 1763 CA LYS 81 26.367 -12.112 -21.826 20.00 3.40 2VFB
+ATOM 1764 CB LYS 81 26.001 -13.586 -21.726 20.00 3.40 2VFB
+ATOM 1765 CG LYS 81 27.005 -14.413 -22.528 20.00 3.40 2VFB
+ATOM 1766 CD LYS 81 27.137 -15.885 -22.113 20.00 3.40 2VFB
+ATOM 1767 CE LYS 81 28.478 -16.231 -21.423 20.00 3.40 2VFB
+ATOM 1768 NZ LYS 81 28.711 -15.498 -20.184 20.00 3.40 2VFB
+ATOM 1769 HZ1 LYS 81 27.952 -15.712 -19.506 0.00 0.00 2VFB
+ATOM 1770 HZ2 LYS 81 28.721 -14.477 -20.382 0.00 0.00 2VFB
+ATOM 1771 HZ3 LYS 81 29.627 -15.782 -19.780 0.00 0.00 2VFB
+ATOM 1772 C LYS 81 25.338 -11.225 -21.157 20.00 3.40 2VFB
+ATOM 1773 O LYS 81 25.273 -11.117 -19.927 20.00 3.40 2VFB
+ATOM 1774 N MET 82 24.578 -10.544 -21.977 20.00 3.40 2VFB
+ATOM 1775 H MET 82 24.699 -10.692 -22.938 0.00 0.00 2VFB
+ATOM 1776 CA MET 82 23.597 -9.595 -21.511 20.00 3.40 2VFB
+ATOM 1777 CB MET 82 24.216 -8.226 -21.692 20.00 3.40 2VFB
+ATOM 1778 CG MET 82 23.529 -7.074 -21.018 20.00 3.40 2VFB
+ATOM 1779 SD MET 82 24.734 -5.729 -20.916 20.00 3.40 2VFB
+ATOM 1780 CE MET 82 23.695 -4.726 -19.885 20.00 3.40 2VFB
+ATOM 1781 C MET 82 22.338 -9.802 -22.346 20.00 3.40 2VFB
+ATOM 1782 O MET 82 22.415 -10.085 -23.548 20.00 3.40 2VFB
+ATOM 1783 N ASN 83 21.149 -9.745 -21.780 20.00 3.40 2VFB
+ATOM 1784 H ASN 83 21.313 -10.335 -21.015 0.00 0.00 2VFB
+ATOM 1785 CA ASN 83 19.947 -9.915 -22.588 20.00 3.40 2VFB
+ATOM 1786 CB ASN 83 19.403 -11.348 -22.409 20.00 3.40 2VFB
+ATOM 1787 CG ASN 83 19.006 -11.690 -20.985 20.00 3.40 2VFB
+ATOM 1788 OD1 ASN 83 18.022 -11.160 -20.463 20.00 3.40 2VFB
+ATOM 1789 ND2 ASN 83 19.732 -12.562 -20.300 20.00 3.40 2VFB
+ATOM 1790 HD21 ASN 83 20.516 -12.979 -20.714 0.00 0.00 2VFB
+ATOM 1791 HD22 ASN 83 19.452 -12.763 -19.384 0.00 0.00 2VFB
+ATOM 1792 C ASN 83 18.950 -8.851 -22.154 20.00 3.40 2VFB
+ATOM 1793 O ASN 83 19.288 -8.021 -21.307 20.00 3.40 2VFB
+ATOM 1794 N SER 84 17.750 -8.789 -22.750 20.00 3.40 2VFB
+ATOM 1795 H SER 84 17.882 -9.120 -23.663 0.00 0.00 2VFB
+ATOM 1796 CA SER 84 16.730 -7.769 -22.479 20.00 3.40 2VFB
+ATOM 1797 CB SER 84 16.156 -7.947 -21.069 20.00 3.40 2VFB
+ATOM 1798 OG SER 84 15.724 -9.267 -20.771 20.00 3.40 2VFB
+ATOM 1799 HG SER 84 15.380 -9.297 -19.875 0.00 0.00 2VFB
+ATOM 1800 C SER 84 17.300 -6.357 -22.614 20.00 3.40 2VFB
+ATOM 1801 O SER 84 17.160 -5.491 -21.740 20.00 3.40 2VFB
+ATOM 1802 N LEU 85 17.919 -6.141 -23.770 20.00 3.40 2VFB
+ATOM 1803 H LEU 85 17.037 -6.088 -23.346 0.00 0.00 2VFB
+ATOM 1804 CA LEU 85 18.653 -4.928 -24.069 20.00 3.40 2VFB
+ATOM 1805 CB LEU 85 19.471 -5.166 -25.321 20.00 3.40 2VFB
+ATOM 1806 CG LEU 85 20.510 -6.272 -25.260 20.00 3.40 2VFB
+ATOM 1807 CD LEU 85 21.094 -6.493 -26.640 20.00 3.40 2VFB
+ATOM 1808 CD2 LEU 85 21.595 -5.896 -24.271 20.00 3.40 2VFB
+ATOM 1809 C LEU 85 17.763 -3.707 -24.235 20.00 3.40 2VFB
+ATOM 1810 O LEU 85 16.660 -3.786 -24.760 20.00 3.40 2VFB
+ATOM 1811 N HIS 86 18.223 -2.549 -23.777 20.00 3.40 2VFB
+ATOM 1812 H HIS 86 17.936 -3.315 -23.238 0.00 0.00 2VFB
+ATOM 1813 CA HIS 86 17.444 -1.318 -23.767 20.00 3.40 2VFB
+ATOM 1814 CB HIS 86 17.119 -0.839 -22.309 20.00 3.40 2VFB
+ATOM 1815 CG HIS 86 16.677 -1.889 -21.270 20.00 3.40 2VFB
+ATOM 1816 CD2 HIS 86 17.565 -2.804 -20.758 20.00 3.40 2VFB
+ATOM 1817 ND1 HIS 86 15.499 -2.186 -20.693 20.00 3.40 2VFB
+ATOM 1818 HD1 HIS 86 14.662 -1.708 -20.844 0.00 0.00 2VFB
+ATOM 1819 CE1 HIS 86 15.649 -3.224 -19.890 20.00 3.40 2VFB
+ATOM 1820 NE2 HIS 86 16.899 -3.582 -19.944 20.00 3.40 2VFB
+ATOM 1821 HE2 HIS 86 17.286 -4.328 -19.446 0.00 0.00 2VFB
+ATOM 1822 C HIS 86 18.373 -0.306 -24.431 20.00 3.40 2VFB
+ATOM 1823 O HIS 86 19.586 -0.539 -24.429 20.00 3.40 2VFB
+ATOM 1824 N THR 87 17.951 0.841 -24.966 20.00 3.40 2VFB
+ATOM 1825 H THR 87 16.995 1.052 -24.923 0.00 0.00 2VFB
+ATOM 1826 CA THR 87 18.883 1.796 -25.556 20.00 3.40 2VFB
+ATOM 1827 CB THR 87 18.114 2.905 -26.273 20.00 3.40 2VFB
+ATOM 1828 OG1 THR 87 17.036 3.278 -25.411 20.00 3.40 2VFB
+ATOM 1829 HG1 THR 87 16.472 2.517 -25.255 0.00 0.00 2VFB
+ATOM 1830 CG2 THR 87 17.648 2.464 -27.662 20.00 3.40 2VFB
+ATOM 1831 C THR 87 19.847 2.429 -24.567 20.00 3.40 2VFB
+ATOM 1832 O THR 87 20.916 2.894 -24.945 20.00 3.40 2VFB
+ATOM 1833 N ASP 88 19.519 2.436 -23.273 20.00 3.40 2VFB
+ATOM 1834 H ASP 88 19.325 2.970 -24.071 0.00 0.00 2VFB
+ATOM 1835 CA ASP 88 20.434 2.943 -22.265 20.00 3.40 2VFB
+ATOM 1836 CB ASP 88 19.667 3.252 -20.980 20.00 3.40 2VFB
+ATOM 1837 CG ASP 88 18.705 4.418 -21.193 20.00 3.40 2VFB
+ATOM 1838 OD1 ASP 88 19.073 5.462 -21.752 20.00 3.40 2VFB
+ATOM 1839 OD2 ASP 88 17.553 4.254 -20.819 20.00 3.40 2VFB
+ATOM 1840 C ASP 88 21.599 2.016 -21.976 20.00 3.40 2VFB
+ATOM 1841 O ASP 88 22.459 2.351 -21.168 20.00 3.40 2VFB
+ATOM 1842 N ASP 89 21.635 0.862 -22.647 20.00 3.40 2VFB
+ATOM 1843 H ASP 89 21.760 1.825 -22.516 0.00 0.00 2VFB
+ATOM 1844 CA ASP 89 22.790 -0.034 -22.632 20.00 3.40 2VFB
+ATOM 1845 CB ASP 89 22.350 -1.496 -22.912 20.00 3.40 2VFB
+ATOM 1846 CG ASP 89 21.489 -2.140 -21.831 20.00 3.40 2VFB
+ATOM 1847 OD1 ASP 89 21.618 -1.788 -20.666 20.00 3.40 2VFB
+ATOM 1848 OD2 ASP 89 20.695 -3.017 -22.146 20.00 3.40 2VFB
+ATOM 1849 C ASP 89 23.842 0.381 -23.675 20.00 3.40 2VFB
+ATOM 1850 O ASP 89 24.880 -0.268 -23.795 20.00 3.40 2VFB
+ATOM 1851 N THR 90 23.601 1.442 -24.463 20.00 3.40 2VFB
+ATOM 1852 H THR 90 22.726 1.115 -24.759 0.00 0.00 2VFB
+ATOM 1853 CA THR 90 24.568 1.932 -25.444 20.00 3.40 2VFB
+ATOM 1854 CB THR 90 23.921 3.047 -26.331 20.00 3.40 2VFB
+ATOM 1855 OG1 THR 90 22.864 2.377 -27.026 20.00 3.40 2VFB
+ATOM 1856 HG1 THR 90 22.241 2.016 -26.391 0.00 0.00 2VFB
+ATOM 1857 CG2 THR 90 24.879 3.757 -27.288 20.00 3.40 2VFB
+ATOM 1858 C THR 90 25.749 2.484 -24.661 20.00 3.40 2VFB
+ATOM 1859 O THR 90 25.557 3.389 -23.846 20.00 3.40 2VFB
+ATOM 1860 N ALA 91 26.953 1.959 -24.875 20.00 3.40 2VFB
+ATOM 1861 H ALA 91 27.010 1.184 -25.472 0.00 0.00 2VFB
+ATOM 1862 CA ALA 91 28.104 2.354 -24.089 20.00 3.40 2VFB
+ATOM 1863 CB ALA 91 27.947 1.832 -22.652 20.00 3.40 2VFB
+ATOM 1864 C ALA 91 29.372 1.756 -24.678 20.00 3.40 2VFB
+ATOM 1865 O ALA 91 29.361 0.999 -25.645 20.00 3.40 2VFB
+ATOM 1866 N ARG 92 30.492 2.155 -24.114 20.00 3.40 2VFB
+ATOM 1867 H ARG 92 30.478 3.071 -23.765 0.00 0.00 2VFB
+ATOM 1868 CA ARG 92 31.753 1.497 -24.365 20.00 3.40 2VFB
+ATOM 1869 CB ARG 92 32.859 2.504 -24.310 20.00 3.40 2VFB
+ATOM 1870 CG ARG 92 34.146 1.860 -24.752 20.00 3.40 2VFB
+ATOM 1871 CD ARG 92 35.141 2.945 -25.026 20.00 3.40 2VFB
+ATOM 1872 NE ARG 92 36.167 2.312 -25.819 20.00 3.40 2VFB
+ATOM 1873 HE ARG 92 36.867 1.801 -25.363 0.00 0.00 2VFB
+ATOM 1874 CZ ARG 92 36.198 2.397 -27.151 20.00 3.40 2VFB
+ATOM 1875 NH1 ARG 92 35.325 3.148 -27.827 20.00 3.40 2VFB
+ATOM 1876 HH11 ARG 92 34.625 3.665 -27.335 0.00 0.00 2VFB
+ATOM 1877 HH12 ARG 92 35.372 3.193 -28.825 0.00 0.00 2VFB
+ATOM 1878 NH2 ARG 92 37.151 1.735 -27.804 20.00 3.40 2VFB
+ATOM 1879 HH21 ARG 92 37.820 1.192 -27.297 0.00 0.00 2VFB
+ATOM 1880 HH22 ARG 92 37.198 1.781 -28.802 0.00 0.00 2VFB
+ATOM 1881 C ARG 92 31.905 0.484 -23.236 20.00 3.40 2VFB
+ATOM 1882 O ARG 92 31.730 0.859 -22.080 20.00 3.40 2VFB
+ATOM 1883 N TYR 93 32.220 -0.772 -23.534 20.00 3.40 2VFB
+ATOM 1884 H TYR 93 31.648 -0.875 -24.323 0.00 0.00 2VFB
+ATOM 1885 CA TYR 93 32.302 -1.842 -22.550 20.00 3.40 2VFB
+ATOM 1886 CB TYR 93 31.494 -3.103 -23.010 20.00 3.40 2VFB
+ATOM 1887 CG TYR 93 30.000 -2.919 -22.825 20.00 3.40 2VFB
+ATOM 1888 CD TYR 93 29.281 -2.100 -23.691 20.00 3.40 2VFB
+ATOM 1889 CE1 TYR 93 27.935 -1.861 -23.461 20.00 3.40 2VFB
+ATOM 1890 CD2 TYR 93 29.373 -3.520 -21.747 20.00 3.40 2VFB
+ATOM 1891 CE2 TYR 93 28.023 -3.283 -21.524 20.00 3.40 2VFB
+ATOM 1892 CZ TYR 93 27.314 -2.459 -22.374 20.00 3.40 2VFB
+ATOM 1893 OH TYR 93 25.984 -2.211 -22.104 20.00 3.40 2VFB
+ATOM 1894 HH TYR 93 25.624 -1.626 -22.775 0.00 0.00 2VFB
+ATOM 1895 C TYR 93 33.775 -2.198 -22.412 20.00 3.40 2VFB
+ATOM 1896 O TYR 93 34.430 -2.301 -23.464 20.00 3.40 2VFB
+ATOM 1897 N TYR 94 34.249 -2.443 -21.186 20.00 3.40 2VFB
+ATOM 1898 H TYR 94 33.546 -2.851 -20.639 0.00 0.00 2VFB
+ATOM 1899 CA TYR 94 35.646 -2.680 -20.868 20.00 3.40 2VFB
+ATOM 1900 CB TYR 94 36.307 -1.623 -20.028 20.00 3.40 2VFB
+ATOM 1901 CG TYR 94 36.460 -0.221 -20.601 20.00 3.40 2VFB
+ATOM 1902 CD TYR 94 37.569 0.065 -21.386 20.00 3.40 2VFB
+ATOM 1903 CE1 TYR 94 37.741 1.337 -21.890 20.00 3.40 2VFB
+ATOM 1904 CD2 TYR 94 35.511 0.752 -20.309 20.00 3.40 2VFB
+ATOM 1905 CE2 TYR 94 35.677 2.035 -20.816 20.00 3.40 2VFB
+ATOM 1906 CZ TYR 94 36.797 2.299 -21.593 20.00 3.40 2VFB
+ATOM 1907 OH TYR 94 37.004 3.566 -22.055 20.00 3.40 2VFB
+ATOM 1908 HH TYR 94 37.812 3.590 -22.572 0.00 0.00 2VFB
+ATOM 1909 C TYR 94 35.761 -3.886 -19.995 20.00 3.40 2VFB
+ATOM 1910 O TYR 94 34.903 -4.067 -19.123 20.00 3.40 2VFB
+ATOM 1911 N CYS 95 36.761 -4.748 -20.234 20.00 3.40 2VFB
+ATOM 1912 H CYS 95 37.397 -4.059 -20.519 0.00 0.00 2VFB
+ATOM 1913 CA CYS 95 37.149 -5.720 -19.250 20.00 3.40 2VFB
+ATOM 1914 CB CYS 95 37.343 -7.080 -19.888 20.00 3.40 2VFB
+ATOM 1915 SG CYS 95 38.492 -7.300 -21.257 20.00 3.40 2VFB
+ATOM 1916 C CYS 95 38.438 -5.178 -18.638 20.00 3.40 2VFB
+ATOM 1917 O CYS 95 39.215 -4.447 -19.310 20.00 3.40 2VFB
+ATOM 1918 N ALA 96 38.670 -5.454 -17.359 20.00 3.40 2VFB
+ATOM 1919 H ALA 96 38.516 -6.413 -17.489 0.00 0.00 2VFB
+ATOM 1920 CA ALA 96 39.853 -4.999 -16.655 20.00 3.40 2VFB
+ATOM 1921 CB ALA 96 39.570 -3.768 -15.826 20.00 3.40 2VFB
+ATOM 1922 C ALA 96 40.282 -6.103 -15.699 20.00 3.40 2VFB
+ATOM 1923 O ALA 96 39.436 -6.805 -15.115 20.00 3.40 2VFB
+ATOM 1924 N ARG 97 41.589 -6.349 -15.588 20.00 3.40 2VFB
+ATOM 1925 H ARG 97 42.015 -5.473 -15.695 0.00 0.00 2VFB
+ATOM 1926 CA ARG 97 42.117 -7.298 -14.633 20.00 3.40 2VFB
+ATOM 1927 CB ARG 97 43.572 -7.634 -14.990 20.00 3.40 2VFB
+ATOM 1928 CG ARG 97 44.068 -8.837 -14.175 20.00 3.40 2VFB
+ATOM 1929 CD ARG 97 45.504 -9.186 -14.434 20.00 3.40 2VFB
+ATOM 1930 NE ARG 97 46.470 -8.305 -13.813 20.00 3.40 2VFB
+ATOM 1931 HE ARG 97 46.173 -7.438 -13.466 0.00 0.00 2VFB
+ATOM 1932 CZ ARG 97 47.753 -8.644 -13.702 20.00 3.40 2VFB
+ATOM 1933 NH1 ARG 97 48.190 -9.842 -14.086 20.00 3.40 2VFB
+ATOM 1934 HH11 ARG 97 47.550 -10.509 -14.467 0.00 0.00 2VFB
+ATOM 1935 HH12 ARG 97 49.158 -10.074 -13.993 0.00 0.00 2VFB
+ATOM 1936 NH2 ARG 97 48.608 -7.820 -13.102 20.00 3.40 2VFB
+ATOM 1937 HH21 ARG 97 48.287 -6.947 -12.735 0.00 0.00 2VFB
+ATOM 1938 HH22 ARG 97 49.572 -8.074 -13.018 0.00 0.00 2VFB
+ATOM 1939 C ARG 97 42.064 -6.729 -13.201 20.00 3.40 2VFB
+ATOM 1940 O ARG 97 42.436 -5.571 -12.918 20.00 3.40 2VFB
+ATOM 1941 N GLU 98 41.586 -7.562 -12.280 20.00 3.40 2VFB
+ATOM 1942 H GLU 98 41.712 -6.870 -12.962 0.00 0.00 2VFB
+ATOM 1943 CA GLU 98 41.648 -7.217 -10.886 20.00 3.40 2VFB
+ATOM 1944 CB GLU 98 40.400 -7.618 -10.144 20.00 3.40 2VFB
+ATOM 1945 CG GLU 98 40.452 -7.154 -8.673 20.00 3.40 2VFB
+ATOM 1946 CD GLU 98 39.092 -7.121 -7.975 20.00 3.40 2VFB
+ATOM 1947 OE1 GLU 98 38.092 -6.939 -8.658 20.00 3.40 2VFB
+ATOM 1948 OE2 GLU 98 39.050 -7.260 -6.756 20.00 3.40 2VFB
+ATOM 1949 C GLU 98 42.817 -7.978 -10.288 20.00 3.40 2VFB
+ATOM 1950 O GLU 98 42.907 -9.213 -10.402 20.00 3.40 2VFB
+ATOM 1951 N ARG 99 43.681 -7.248 -9.612 20.00 3.40 2VFB
+ATOM 1952 H ARG 99 43.414 -7.652 -10.464 0.00 0.00 2VFB
+ATOM 1953 CA ARG 99 44.751 -7.824 -8.850 20.00 3.40 2VFB
+ATOM 1954 CB ARG 99 46.067 -7.416 -9.442 20.00 3.40 2VFB
+ATOM 1955 CG ARG 99 47.138 -8.143 -8.709 20.00 3.40 2VFB
+ATOM 1956 CD ARG 99 48.379 -7.350 -8.849 20.00 3.40 2VFB
+ATOM 1957 NE ARG 99 49.340 -8.022 -8.030 20.00 3.40 2VFB
+ATOM 1958 HE ARG 99 49.087 -8.860 -7.589 0.00 0.00 2VFB
+ATOM 1959 CZ ARG 99 50.559 -7.546 -7.851 20.00 3.40 2VFB
+ATOM 1960 NH1 ARG 99 51.024 -6.483 -8.527 20.00 3.40 2VFB
+ATOM 1961 HH11 ARG 99 50.441 -6.021 -9.195 0.00 0.00 2VFB
+ATOM 1962 HH12 ARG 99 51.954 -6.153 -8.362 0.00 0.00 2VFB
+ATOM 1963 NH2 ARG 99 51.336 -8.225 -7.018 20.00 3.40 2VFB
+ATOM 1964 HH21 ARG 99 50.988 -9.047 -6.567 0.00 0.00 2VFB
+ATOM 1965 HH22 ARG 99 52.270 -7.915 -6.841 0.00 0.00 2VFB
+ATOM 1966 C ARG 99 44.632 -7.287 -7.430 20.00 3.40 2VFB
+ATOM 1967 O ARG 99 44.845 -6.103 -7.200 20.00 3.40 2VFB
+ATOM 1968 N ASP 100 44.224 -8.106 -6.464 20.00 3.40 2VFB
+ATOM 1969 H ASP 100 43.956 -7.482 -7.170 0.00 0.00 2VFB
+ATOM 1970 CA ASP 100 44.160 -7.700 -5.079 20.00 3.40 2VFB
+ATOM 1971 CB ASP 100 45.581 -7.797 -4.494 20.00 3.40 2VFB
+ATOM 1972 CG ASP 100 45.614 -7.785 -2.979 20.00 3.40 2VFB
+ATOM 1973 OD1 ASP 100 44.706 -8.363 -2.378 20.00 3.40 2VFB
+ATOM 1974 OD2 ASP 100 46.531 -7.213 -2.416 20.00 3.40 2VFB
+ATOM 1975 C ASP 100 43.546 -6.307 -4.775 20.00 3.40 2VFB
+ATOM 1976 O ASP 100 44.097 -5.418 -4.135 20.00 3.40 2VFB
+ATOM 1977 N TYR 101 42.289 -6.227 -5.245 20.00 3.40 2VFB
+ATOM 1978 H TYR 101 41.910 -7.117 -5.400 0.00 0.00 2VFB
+ATOM 1979 CA TYR 101 41.403 -5.080 -5.045 20.00 3.40 2VFB
+ATOM 1980 CB TYR 101 41.157 -4.919 -3.480 20.00 3.40 2VFB
+ATOM 1981 CG TYR 101 40.623 -6.223 -2.907 20.00 3.40 2VFB
+ATOM 1982 CD TYR 101 39.279 -6.545 -3.045 20.00 3.40 2VFB
+ATOM 1983 CE1 TYR 101 38.829 -7.807 -2.642 20.00 3.40 2VFB
+ATOM 1984 CD2 TYR 101 41.500 -7.152 -2.370 20.00 3.40 2VFB
+ATOM 1985 CE2 TYR 101 41.078 -8.405 -1.977 20.00 3.40 2VFB
+ATOM 1986 CZ TYR 101 39.734 -8.711 -2.132 20.00 3.40 2VFB
+ATOM 1987 OH TYR 101 39.288 -9.962 -1.788 20.00 3.40 2VFB
+ATOM 1988 HH TYR 101 38.344 -10.021 -1.950 0.00 0.00 2VFB
+ATOM 1989 C TYR 101 41.802 -3.751 -5.704 20.00 3.40 2VFB
+ATOM 1990 O TYR 101 41.624 -2.657 -5.149 20.00 3.40 2VFB
+ATOM 1991 N ARG 102 42.342 -3.854 -6.923 20.00 3.40 2VFB
+ATOM 1992 H ARG 102 42.819 -3.892 -6.068 0.00 0.00 2VFB
+ATOM 1993 CA ARG 102 42.533 -2.714 -7.815 20.00 3.40 2VFB
+ATOM 1994 CB ARG 102 43.864 -1.953 -7.572 20.00 3.40 2VFB
+ATOM 1995 CG ARG 102 45.206 -2.684 -7.664 20.00 3.40 2VFB
+ATOM 1996 CD ARG 102 45.592 -3.273 -6.327 20.00 3.40 2VFB
+ATOM 1997 NE ARG 102 46.975 -3.706 -6.406 20.00 3.40 2VFB
+ATOM 1998 HE ARG 102 47.465 -3.527 -7.235 0.00 0.00 2VFB
+ATOM 1999 CZ ARG 102 47.614 -4.327 -5.430 20.00 3.40 2VFB
+ATOM 2000 NH1 ARG 102 46.991 -4.657 -4.290 20.00 3.40 2VFB
+ATOM 2001 HH11 ARG 102 46.024 -4.433 -4.166 0.00 0.00 2VFB
+ATOM 2002 HH12 ARG 102 47.493 -5.127 -3.564 0.00 0.00 2VFB
+ATOM 2003 NH2 ARG 102 48.901 -4.633 -5.628 20.00 3.40 2VFB
+ATOM 2004 HH21 ARG 102 49.345 -4.392 -6.491 0.00 0.00 2VFB
+ATOM 2005 HH22 ARG 102 49.419 -5.103 -4.913 0.00 0.00 2VFB
+ATOM 2006 C ARG 102 42.523 -3.258 -9.243 20.00 3.40 2VFB
+ATOM 2007 O ARG 102 42.897 -4.403 -9.502 20.00 3.40 2VFB
+ATOM 2008 N LEU 103 42.057 -2.449 -10.194 20.00 3.40 2VFB
+ATOM 2009 H LEU 103 42.510 -1.616 -9.946 0.00 0.00 2VFB
+ATOM 2010 CA LEU 103 41.969 -2.842 -11.594 20.00 3.40 2VFB
+ATOM 2011 CB LEU 103 40.650 -2.320 -12.190 20.00 3.40 2VFB
+ATOM 2012 CG LEU 103 39.338 -2.733 -11.475 20.00 3.40 2VFB
+ATOM 2013 CD LEU 103 38.179 -2.301 -12.345 20.00 3.40 2VFB
+ATOM 2014 CD2 LEU 103 39.262 -4.226 -11.233 20.00 3.40 2VFB
+ATOM 2015 C LEU 103 43.193 -2.218 -12.251 20.00 3.40 2VFB
+ATOM 2016 O LEU 103 43.254 -1.025 -12.571 20.00 3.40 2VFB
+ATOM 2017 N ASP 104 44.188 -3.085 -12.387 20.00 3.40 2VFB
+ATOM 2018 H ASP 104 43.685 -3.708 -12.952 0.00 0.00 2VFB
+ATOM 2019 CA ASP 104 45.471 -2.589 -12.824 20.00 3.40 2VFB
+ATOM 2020 CB ASP 104 46.561 -3.401 -12.163 20.00 3.40 2VFB
+ATOM 2021 CG ASP 104 46.590 -4.921 -12.341 20.00 3.40 2VFB
+ATOM 2022 OD1 ASP 104 45.727 -5.535 -12.969 20.00 3.40 2VFB
+ATOM 2023 OD2 ASP 104 47.524 -5.502 -11.822 20.00 3.40 2VFB
+ATOM 2024 C ASP 104 45.671 -2.579 -14.327 20.00 3.40 2VFB
+ATOM 2025 O ASP 104 46.493 -1.810 -14.800 20.00 3.40 2VFB
+ATOM 2026 N TYR 105 44.976 -3.359 -15.126 20.00 3.40 2VFB
+ATOM 2027 H TYR 105 44.490 -2.619 -14.707 0.00 0.00 2VFB
+ATOM 2028 CA TYR 105 45.170 -3.377 -16.560 20.00 3.40 2VFB
+ATOM 2029 CB TYR 105 45.933 -4.623 -17.040 20.00 3.40 2VFB
+ATOM 2030 CG TYR 105 47.403 -4.504 -16.739 20.00 3.40 2VFB
+ATOM 2031 CD TYR 105 48.232 -3.738 -17.536 20.00 3.40 2VFB
+ATOM 2032 CE1 TYR 105 49.571 -3.637 -17.207 20.00 3.40 2VFB
+ATOM 2033 CD2 TYR 105 47.899 -5.171 -15.633 20.00 3.40 2VFB
+ATOM 2034 CE2 TYR 105 49.231 -5.076 -15.295 20.00 3.40 2VFB
+ATOM 2035 CZ TYR 105 50.061 -4.309 -16.090 20.00 3.40 2VFB
+ATOM 2036 OH TYR 105 51.404 -4.234 -15.739 20.00 3.40 2VFB
+ATOM 2037 HH TYR 105 51.559 -4.758 -14.950 0.00 0.00 2VFB
+ATOM 2038 C TYR 105 43.785 -3.405 -17.149 20.00 3.40 2VFB
+ATOM 2039 O TYR 105 42.941 -4.190 -16.704 20.00 3.40 2VFB
+ATOM 2040 N TRP 106 43.561 -2.582 -18.163 20.00 3.40 2VFB
+ATOM 2041 H TRP 106 44.248 -1.885 -18.213 0.00 0.00 2VFB
+ATOM 2042 CA TRP 106 42.285 -2.382 -18.799 20.00 3.40 2VFB
+ATOM 2043 CB TRP 106 41.785 -0.947 -18.600 20.00 3.40 2VFB
+ATOM 2044 CG TRP 106 41.375 -0.536 -17.195 20.00 3.40 2VFB
+ATOM 2045 CD2 TRP 106 40.096 -0.189 -16.823 20.00 3.40 2VFB
+ATOM 2046 CE2 TRP 106 40.274 0.150 -15.483 20.00 3.40 2VFB
+ATOM 2047 CE3 TRP 106 38.841 -0.112 -17.402 20.00 3.40 2VFB
+ATOM 2048 CD TRP 106 42.270 -0.422 -16.158 20.00 3.40 2VFB
+ATOM 2049 NE1 TRP 106 41.567 -0.006 -15.138 20.00 3.40 2VFB
+ATOM 2050 HE1 TRP 106 41.929 0.168 -14.248 0.00 0.00 2VFB
+ATOM 2051 CZ2 TRP 106 39.199 0.565 -14.708 20.00 3.40 2VFB
+ATOM 2052 CZ3 TRP 106 37.774 0.306 -16.627 20.00 3.40 2VFB
+ATOM 2053 CH2 TRP 106 37.951 0.639 -15.295 20.00 3.40 2VFB
+ATOM 2054 C TRP 106 42.423 -2.617 -20.283 20.00 3.40 2VFB
+ATOM 2055 O TRP 106 43.464 -2.344 -20.901 20.00 3.40 2VFB
+ATOM 2056 N GLY 107 41.368 -3.132 -20.882 20.00 3.40 2VFB
+ATOM 2057 H GLY 107 40.951 -2.356 -20.452 0.00 0.00 2VFB
+ATOM 2058 CA GLY 107 41.345 -3.259 -22.322 20.00 3.40 2VFB
+ATOM 2059 C GLY 107 41.007 -1.899 -22.940 20.00 3.40 2VFB
+ATOM 2060 O GLY 107 40.738 -0.927 -22.216 20.00 3.40 2VFB
+ATOM 2061 N GLN 108 40.965 -1.810 -24.278 20.00 3.40 2VFB
+ATOM 2062 H GLN 108 41.896 -2.116 -24.277 0.00 0.00 2VFB
+ATOM 2063 CA GLN 108 40.604 -0.570 -24.965 20.00 3.40 2VFB
+ATOM 2064 CB GLN 108 41.147 -0.606 -26.386 20.00 3.40 2VFB
+ATOM 2065 CG GLN 108 42.581 -0.117 -26.343 20.00 3.40 2VFB
+ATOM 2066 CD GLN 108 43.180 0.265 -27.696 20.00 3.40 2VFB
+ATOM 2067 OE1 GLN 108 42.492 0.548 -28.688 20.00 3.40 2VFB
+ATOM 2068 NE2 GLN 108 44.503 0.302 -27.758 20.00 3.40 2VFB
+ATOM 2069 HE21 GLN 108 45.037 0.091 -26.964 0.00 0.00 2VFB
+ATOM 2070 HE22 GLN 108 44.909 0.544 -28.615 0.00 0.00 2VFB
+ATOM 2071 C GLN 108 39.116 -0.269 -25.001 20.00 3.40 2VFB
+ATOM 2072 O GLN 108 38.715 0.883 -25.134 20.00 3.40 2VFB
+ATOM 2073 N GLY 109 38.299 -1.293 -24.815 20.00 3.40 2VFB
+ATOM 2074 H GLY 109 38.845 -0.509 -24.597 0.00 0.00 2VFB
+ATOM 2075 CA GLY 109 36.858 -1.184 -24.846 20.00 3.40 2VFB
+ATOM 2076 C GLY 109 36.317 -1.502 -26.227 20.00 3.40 2VFB
+ATOM 2077 O GLY 109 37.093 -1.523 -27.190 20.00 3.40 2VFB
+ATOM 2078 N THR 110 35.032 -1.851 -26.310 20.00 3.40 2VFB
+ATOM 2079 H THR 110 34.546 -1.579 -25.504 0.00 0.00 2VFB
+ATOM 2080 CA THR 110 34.316 -2.042 -27.559 20.00 3.40 2VFB
+ATOM 2081 CB THR 110 33.619 -3.407 -27.817 20.00 3.40 2VFB
+ATOM 2082 OG1 THR 110 34.001 -4.417 -26.892 20.00 3.40 2VFB
+ATOM 2083 HG1 THR 110 34.948 -4.561 -26.948 0.00 0.00 2VFB
+ATOM 2084 CG2 THR 110 33.898 -3.762 -29.248 20.00 3.40 2VFB
+ATOM 2085 C THR 110 33.118 -1.119 -27.418 20.00 3.40 2VFB
+ATOM 2086 O THR 110 32.537 -1.071 -26.328 20.00 3.40 2VFB
+ATOM 2087 N THR 111 32.705 -0.431 -28.465 20.00 3.40 2VFB
+ATOM 2088 H THR 111 33.193 -0.580 -27.628 0.00 0.00 2VFB
+ATOM 2089 CA THR 111 31.507 0.386 -28.470 20.00 3.40 2VFB
+ATOM 2090 CB THR 111 31.697 1.491 -29.474 20.00 3.40 2VFB
+ATOM 2091 OG1 THR 111 32.899 2.112 -29.078 20.00 3.40 2VFB
+ATOM 2092 HG1 THR 111 33.614 1.472 -29.106 0.00 0.00 2VFB
+ATOM 2093 CG2 THR 111 30.598 2.526 -29.508 20.00 3.40 2VFB
+ATOM 2094 C THR 111 30.289 -0.461 -28.839 20.00 3.40 2VFB
+ATOM 2095 O THR 111 30.350 -1.304 -29.746 20.00 3.40 2VFB
+ATOM 2096 N LEU 112 29.187 -0.348 -28.107 20.00 3.40 2VFB
+ATOM 2097 H LEU 112 29.521 -0.411 -27.188 0.00 0.00 2VFB
+ATOM 2098 CA LEU 112 27.962 -1.032 -28.483 20.00 3.40 2VFB
+ATOM 2099 CB LEU 112 27.558 -2.067 -27.432 20.00 3.40 2VFB
+ATOM 2100 CG LEU 112 26.304 -2.839 -27.818 20.00 3.40 2VFB
+ATOM 2101 CD LEU 112 26.656 -3.936 -28.798 20.00 3.40 2VFB
+ATOM 2102 CD2 LEU 112 25.665 -3.397 -26.587 20.00 3.40 2VFB
+ATOM 2103 C LEU 112 26.846 -0.006 -28.608 20.00 3.40 2VFB
+ATOM 2104 O LEU 112 26.730 0.872 -27.739 20.00 3.40 2VFB
+ATOM 2105 N THR 113 26.097 -0.017 -29.705 20.00 3.40 2VFB
+ATOM 2106 H THR 113 26.174 -0.830 -30.247 0.00 0.00 2VFB
+ATOM 2107 CA THR 113 24.921 0.826 -29.824 20.00 3.40 2VFB
+ATOM 2108 CB THR 113 24.984 1.682 -31.129 20.00 3.40 2VFB
+ATOM 2109 OG1 THR 113 26.115 2.543 -30.987 20.00 3.40 2VFB
+ATOM 2110 HG1 THR 113 26.909 2.014 -30.883 0.00 0.00 2VFB
+ATOM 2111 CG2 THR 113 23.766 2.580 -31.351 20.00 3.40 2VFB
+ATOM 2112 C THR 113 23.725 -0.127 -29.830 20.00 3.40 2VFB
+ATOM 2113 O THR 113 23.756 -1.195 -30.464 20.00 3.40 2VFB
+ATOM 2114 N VAL 114 22.724 0.195 -29.001 20.00 3.40 2VFB
+ATOM 2115 H VAL 114 22.760 1.065 -29.450 0.00 0.00 2VFB
+ATOM 2116 CA VAL 114 21.485 -0.560 -28.980 20.00 3.40 2VFB
+ATOM 2117 CB VAL 114 20.972 -0.739 -27.530 20.00 3.40 2VFB
+ATOM 2118 CG1 VAL 114 19.756 -1.665 -27.545 20.00 3.40 2VFB
+ATOM 2119 CG2 VAL 114 22.014 -1.369 -26.652 20.00 3.40 2VFB
+ATOM 2120 C VAL 114 20.483 0.254 -29.806 20.00 3.40 2VFB
+ATOM 2121 O VAL 114 20.208 1.423 -29.503 20.00 3.40 2VFB
+ATOM 2122 N SER 115 19.980 -0.354 -30.874 20.00 3.40 2VFB
+ATOM 2123 H SER 115 19.698 -0.581 -29.963 0.00 0.00 2VFB
+ATOM 2124 CA SER 115 19.025 0.230 -31.808 20.00 3.40 2VFB
+ATOM 2125 CB SER 115 19.381 -0.386 -33.169 20.00 3.40 2VFB
+ATOM 2126 OG SER 115 19.545 -1.807 -33.212 20.00 3.40 2VFB
+ATOM 2127 HG SER 115 20.253 -2.066 -32.617 0.00 0.00 2VFB
+ATOM 2128 C SER 115 17.537 0.038 -31.446 20.00 3.40 2VFB
+ATOM 2129 O SER 115 17.191 -0.073 -30.256 20.00 3.40 2VFB
+ATOM 2130 N SER 116 16.655 0.080 -32.460 20.00 3.40 2VFB
+ATOM 2131 H SER 116 17.342 -0.619 -32.472 0.00 0.00 2VFB
+ATOM 2132 CA SER 116 15.260 -0.278 -32.304 20.00 3.40 2VFB
+ATOM 2133 CB SER 116 14.387 0.444 -33.333 20.00 3.40 2VFB
+ATOM 2134 OG SER 116 14.328 1.850 -33.106 20.00 3.40 2VFB
+ATOM 2135 HG SER 116 15.212 2.220 -33.157 0.00 0.00 2VFB
+ATOM 2136 C SER 116 15.167 -1.792 -32.522 20.00 3.40 2VFB
+ATOM 2137 O SER 116 14.326 -2.422 -31.880 20.00 3.40 2VFB
+ATOM 2138 N LYS 1 48.663 -22.240 20.466 20.00 3.40 3VFB
+ATOM 2139 H LYS 1 49.144 -22.514 19.658 0.00 0.00 3VFB
+ATOM 2140 CA LYS 1 47.507 -21.390 20.361 20.00 3.40 3VFB
+ATOM 2141 CB LYS 1 47.925 -19.932 20.555 20.00 3.40 3VFB
+ATOM 2142 CG LYS 1 46.759 -18.965 20.520 20.00 3.40 3VFB
+ATOM 2143 CD LYS 1 47.199 -17.570 20.867 20.00 3.40 3VFB
+ATOM 2144 CE LYS 1 45.926 -16.744 20.939 20.00 3.40 3VFB
+ATOM 2145 NZ LYS 1 46.219 -15.372 21.323 20.00 3.40 3VFB
+ATOM 2146 HZ1 LYS 1 46.856 -14.944 20.621 0.00 0.00 3VFB
+ATOM 2147 HZ2 LYS 1 46.676 -15.364 22.257 0.00 0.00 3VFB
+ATOM 2148 HZ3 LYS 1 45.334 -14.827 21.366 0.00 0.00 3VFB
+ATOM 2149 C LYS 1 46.899 -21.579 18.974 20.00 3.40 3VFB
+ATOM 2150 O LYS 1 47.616 -21.633 17.973 20.00 3.40 3VFB
+ATOM 2151 N VAL 2 45.593 -21.760 18.890 20.00 3.40 3VFB
+ATOM 2152 H VAL 2 45.568 -20.969 19.468 0.00 0.00 3VFB
+ATOM 2153 CA VAL 2 44.914 -21.746 17.622 20.00 3.40 3VFB
+ATOM 2154 CB VAL 2 43.936 -22.920 17.487 20.00 3.40 3VFB
+ATOM 2155 CG1 VAL 2 43.215 -22.811 16.135 20.00 3.40 3VFB
+ATOM 2156 CG2 VAL 2 44.691 -24.248 17.592 20.00 3.40 3VFB
+ATOM 2157 C VAL 2 44.168 -20.418 17.677 20.00 3.40 3VFB
+ATOM 2158 O VAL 2 43.475 -20.100 18.645 20.00 3.40 3VFB
+ATOM 2159 N PHE 3 44.407 -19.561 16.699 20.00 3.40 3VFB
+ATOM 2160 H PHE 3 43.916 -20.334 17.048 0.00 0.00 3VFB
+ATOM 2161 CA PHE 3 43.753 -18.269 16.602 20.00 3.40 3VFB
+ATOM 2162 CB PHE 3 44.580 -17.303 15.773 20.00 3.40 3VFB
+ATOM 2163 CG PHE 3 45.724 -16.598 16.466 20.00 3.40 3VFB
+ATOM 2164 CD PHE 3 46.979 -17.170 16.520 20.00 3.40 3VFB
+ATOM 2165 CD2 PHE 3 45.498 -15.353 17.020 20.00 3.40 3VFB
+ATOM 2166 CE1 PHE 3 48.006 -16.472 17.133 20.00 3.40 3VFB
+ATOM 2167 CE2 PHE 3 46.531 -14.665 17.630 20.00 3.40 3VFB
+ATOM 2168 CZ PHE 3 47.789 -15.222 17.690 20.00 3.40 3VFB
+ATOM 2169 C PHE 3 42.385 -18.335 15.938 20.00 3.40 3VFB
+ATOM 2170 O PHE 3 42.086 -19.196 15.115 20.00 3.40 3VFB
+ATOM 2171 N GLY 4 41.567 -17.354 16.258 20.00 3.40 3VFB
+ATOM 2172 H GLY 4 42.061 -18.190 16.129 0.00 0.00 3VFB
+ATOM 2173 CA GLY 4 40.337 -17.122 15.534 20.00 3.40 3VFB
+ATOM 2174 C GLY 4 40.734 -16.202 14.373 20.00 3.40 3VFB
+ATOM 2175 O GLY 4 41.766 -15.509 14.467 20.00 3.40 3VFB
+ATOM 2176 N ARG 5 39.967 -16.149 13.278 20.00 3.40 3VFB
+ATOM 2177 H ARG 5 39.698 -17.078 13.118 0.00 0.00 3VFB
+ATOM 2178 CA ARG 5 40.343 -15.301 12.163 20.00 3.40 3VFB
+ATOM 2179 CB ARG 5 39.344 -15.503 11.002 20.00 3.40 3VFB
+ATOM 2180 CG ARG 5 37.900 -15.040 11.127 20.00 3.40 3VFB
+ATOM 2181 CD ARG 5 37.273 -15.688 9.923 20.00 3.40 3VFB
+ATOM 2182 NE ARG 5 35.894 -15.324 9.605 20.00 3.40 3VFB
+ATOM 2183 HE ARG 5 35.741 -14.667 8.895 0.00 0.00 3VFB
+ATOM 2184 CZ ARG 5 34.830 -15.838 10.230 20.00 3.40 3VFB
+ATOM 2185 NH1 ARG 5 34.944 -16.591 11.335 20.00 3.40 3VFB
+ATOM 2186 HH11 ARG 5 35.848 -16.784 11.717 0.00 0.00 3VFB
+ATOM 2187 HH12 ARG 5 34.125 -16.959 11.776 0.00 0.00 3VFB
+ATOM 2188 NH2 ARG 5 33.628 -15.518 9.767 20.00 3.40 3VFB
+ATOM 2189 HH21 ARG 5 33.542 -14.912 8.977 0.00 0.00 3VFB
+ATOM 2190 HH22 ARG 5 32.809 -15.883 10.209 0.00 0.00 3VFB
+ATOM 2191 C ARG 5 40.456 -13.820 12.513 20.00 3.40 3VFB
+ATOM 2192 O ARG 5 41.470 -13.200 12.174 20.00 3.40 3VFB
+ATOM 2193 N CYS 6 39.523 -13.240 13.275 20.00 3.40 3VFB
+ATOM 2194 H CYS 6 39.795 -13.563 12.391 0.00 0.00 3VFB
+ATOM 2195 CA CYS 6 39.576 -11.815 13.579 20.00 3.40 3VFB
+ATOM 2196 CB CYS 6 38.295 -11.353 14.266 20.00 3.40 3VFB
+ATOM 2197 SG CYS 6 36.871 -11.479 13.162 20.00 3.40 3VFB
+ATOM 2198 C CYS 6 40.746 -11.410 14.461 20.00 3.40 3VFB
+ATOM 2199 O CYS 6 41.366 -10.347 14.289 20.00 3.40 3VFB
+ATOM 2200 N GLU 7 41.002 -12.241 15.472 20.00 3.40 3VFB
+ATOM 2201 H GLU 7 40.812 -11.561 14.792 0.00 0.00 3VFB
+ATOM 2202 CA GLU 7 42.115 -12.063 16.383 20.00 3.40 3VFB
+ATOM 2203 CB GLU 7 41.970 -13.132 17.449 20.00 3.40 3VFB
+ATOM 2204 CG GLU 7 43.049 -13.174 18.505 20.00 3.40 3VFB
+ATOM 2205 CD GLU 7 42.975 -14.406 19.409 20.00 3.40 3VFB
+ATOM 2206 OE1 GLU 7 42.647 -15.514 18.956 20.00 3.40 3VFB
+ATOM 2207 OE2 GLU 7 43.278 -14.241 20.589 20.00 3.40 3VFB
+ATOM 2208 C GLU 7 43.434 -12.154 15.616 20.00 3.40 3VFB
+ATOM 2209 O GLU 7 44.272 -11.263 15.800 20.00 3.40 3VFB
+ATOM 2210 N LEU 8 43.642 -13.148 14.745 20.00 3.40 3VFB
+ATOM 2211 H LEU 8 43.642 -12.683 15.608 0.00 0.00 3VFB
+ATOM 2212 CA LEU 8 44.847 -13.185 13.943 20.00 3.40 3VFB
+ATOM 2213 CB LEU 8 44.829 -14.447 13.110 20.00 3.40 3VFB
+ATOM 2214 CG LEU 8 46.073 -14.702 12.265 20.00 3.40 3VFB
+ATOM 2215 CD LEU 8 47.327 -14.867 13.107 20.00 3.40 3VFB
+ATOM 2216 CD2 LEU 8 45.837 -15.949 11.492 20.00 3.40 3VFB
+ATOM 2217 C LEU 8 44.925 -11.927 13.060 20.00 3.40 3VFB
+ATOM 2218 O LEU 8 45.938 -11.229 13.075 20.00 3.40 3VFB
+ATOM 2219 N ALA 9 43.866 -11.525 12.360 20.00 3.40 3VFB
+ATOM 2220 H ALA 9 43.733 -12.402 11.944 0.00 0.00 3VFB
+ATOM 2221 CA ALA 9 43.824 -10.313 11.542 20.00 3.40 3VFB
+ATOM 2222 CB ALA 9 42.400 -10.125 11.022 20.00 3.40 3VFB
+ATOM 2223 C ALA 9 44.255 -9.029 12.272 20.00 3.40 3VFB
+ATOM 2224 O ALA 9 45.063 -8.224 11.775 20.00 3.40 3VFB
+ATOM 2225 N ALA 10 43.722 -8.830 13.478 20.00 3.40 3VFB
+ATOM 2226 H ALA 10 42.888 -9.316 13.646 0.00 0.00 3VFB
+ATOM 2227 CA ALA 10 44.083 -7.706 14.309 20.00 3.40 3VFB
+ATOM 2228 CB ALA 10 43.217 -7.733 15.548 20.00 3.40 3VFB
+ATOM 2229 C ALA 10 45.556 -7.765 14.694 20.00 3.40 3VFB
+ATOM 2230 O ALA 10 46.271 -6.755 14.601 20.00 3.40 3VFB
+ATOM 2231 N ALA 11 46.065 -8.939 15.049 20.00 3.40 3VFB
+ATOM 2232 H ALA 11 45.485 -9.727 15.096 0.00 0.00 3VFB
+ATOM 2233 CA ALA 11 47.470 -9.051 15.393 20.00 3.40 3VFB
+ATOM 2234 CB ALA 11 47.758 -10.450 15.967 20.00 3.40 3VFB
+ATOM 2235 C ALA 11 48.376 -8.803 14.181 20.00 3.40 3VFB
+ATOM 2236 O ALA 11 49.463 -8.210 14.312 20.00 3.40 3VFB
+ATOM 2237 N MET 12 47.960 -9.240 12.994 20.00 3.40 3VFB
+ATOM 2238 H MET 12 47.706 -8.470 13.544 0.00 0.00 3VFB
+ATOM 2239 CA MET 12 48.715 -9.040 11.763 20.00 3.40 3VFB
+ATOM 2240 CB MET 12 48.131 -9.876 10.614 20.00 3.40 3VFB
+ATOM 2241 CG MET 12 48.590 -11.302 10.770 20.00 3.40 3VFB
+ATOM 2242 SD MET 12 47.907 -12.404 9.529 20.00 3.40 3VFB
+ATOM 2243 CE MET 12 49.276 -13.529 9.412 20.00 3.40 3VFB
+ATOM 2244 C MET 12 48.742 -7.581 11.339 20.00 3.40 3VFB
+ATOM 2245 O MET 12 49.784 -7.076 10.890 20.00 3.40 3VFB
+ATOM 2246 N LYS 13 47.623 -6.883 11.500 20.00 3.40 3VFB
+ATOM 2247 H LYS 13 47.348 -7.545 10.832 0.00 0.00 3VFB
+ATOM 2248 CA LYS 13 47.578 -5.476 11.182 20.00 3.40 3VFB
+ATOM 2249 CB LYS 13 46.140 -4.968 11.291 20.00 3.40 3VFB
+ATOM 2250 CG LYS 13 45.995 -3.543 10.760 20.00 3.40 3VFB
+ATOM 2251 CD LYS 13 44.556 -3.090 10.729 20.00 3.40 3VFB
+ATOM 2252 CE LYS 13 44.470 -1.721 10.046 20.00 3.40 3VFB
+ATOM 2253 NZ LYS 13 43.096 -1.248 10.005 20.00 3.40 3VFB
+ATOM 2254 HZ1 LYS 13 42.730 -1.162 10.974 0.00 0.00 3VFB
+ATOM 2255 HZ2 LYS 13 42.512 -1.924 9.473 0.00 0.00 3VFB
+ATOM 2256 HZ3 LYS 13 43.063 -0.319 9.538 0.00 0.00 3VFB
+ATOM 2257 C LYS 13 48.493 -4.709 12.135 20.00 3.40 3VFB
+ATOM 2258 O LYS 13 49.243 -3.831 11.702 20.00 3.40 3VFB
+ATOM 2259 N ARG 14 48.471 -5.018 13.432 20.00 3.40 3VFB
+ATOM 2260 H ARG 14 48.498 -5.987 13.287 0.00 0.00 3VFB
+ATOM 2261 CA ARG 14 49.383 -4.396 14.394 20.00 3.40 3VFB
+ATOM 2262 CB ARG 14 49.232 -4.959 15.813 20.00 3.40 3VFB
+ATOM 2263 CG ARG 14 47.922 -4.575 16.480 20.00 3.40 3VFB
+ATOM 2264 CD ARG 14 47.986 -4.840 17.979 20.00 3.40 3VFB
+ATOM 2265 NE ARG 14 48.248 -6.236 18.322 20.00 3.40 3VFB
+ATOM 2266 HE ARG 14 49.179 -6.538 18.367 0.00 0.00 3VFB
+ATOM 2267 CZ ARG 14 47.273 -7.126 18.579 20.00 3.40 3VFB
+ATOM 2268 NH1 ARG 14 45.982 -6.821 18.426 20.00 3.40 3VFB
+ATOM 2269 HH11 ARG 14 45.717 -5.909 18.112 0.00 0.00 3VFB
+ATOM 2270 HH12 ARG 14 45.280 -7.504 18.625 0.00 0.00 3VFB
+ATOM 2271 NH2 ARG 14 47.620 -8.365 18.942 20.00 3.40 3VFB
+ATOM 2272 HH21 ARG 14 48.586 -8.612 19.017 0.00 0.00 3VFB
+ATOM 2273 HH22 ARG 14 46.913 -9.045 19.138 0.00 0.00 3VFB
+ATOM 2274 C ARG 14 50.840 -4.627 14.004 20.00 3.40 3VFB
+ATOM 2275 O ARG 14 51.701 -3.801 14.264 20.00 3.40 3VFB
+ATOM 2276 N HIS 15 51.211 -5.736 13.391 20.00 3.40 3VFB
+ATOM 2277 H HIS 15 50.585 -5.328 12.757 0.00 0.00 3VFB
+ATOM 2278 CA HIS 15 52.589 -5.923 13.021 20.00 3.40 3VFB
+ATOM 2279 CB HIS 15 52.906 -7.386 13.212 20.00 3.40 3VFB
+ATOM 2280 CG HIS 15 52.985 -7.764 14.683 20.00 3.40 3VFB
+ATOM 2281 CD2 HIS 15 54.160 -7.970 15.348 20.00 3.40 3VFB
+ATOM 2282 ND1 HIS 15 51.996 -7.983 15.552 20.00 3.40 3VFB
+ATOM 2283 HD1 HIS 15 51.043 -7.906 15.358 0.00 0.00 3VFB
+ATOM 2284 CE1 HIS 15 52.512 -8.317 16.706 20.00 3.40 3VFB
+ATOM 2285 NE2 HIS 15 53.811 -8.305 16.561 20.00 3.40 3VFB
+ATOM 2286 HE2 HIS 15 54.444 -8.521 17.274 0.00 0.00 3VFB
+ATOM 2287 C HIS 15 52.923 -5.447 11.612 20.00 3.40 3VFB
+ATOM 2288 O HIS 15 53.915 -5.892 11.044 20.00 3.40 3VFB
+ATOM 2289 N GLY 16 52.139 -4.563 10.996 20.00 3.40 3VFB
+ATOM 2290 H GLY 16 52.027 -5.534 11.065 0.00 0.00 3VFB
+ATOM 2291 CA GLY 16 52.473 -3.957 9.711 20.00 3.40 3VFB
+ATOM 2292 C GLY 16 52.218 -4.818 8.473 20.00 3.40 3VFB
+ATOM 2293 O GLY 16 52.773 -4.523 7.404 20.00 3.40 3VFB
+ATOM 2294 N LEU 17 51.368 -5.855 8.504 20.00 3.40 3VFB
+ATOM 2295 H LEU 17 51.592 -6.311 9.342 0.00 0.00 3VFB
+ATOM 2296 CA LEU 17 51.134 -6.631 7.291 20.00 3.40 3VFB
+ATOM 2297 CB LEU 17 50.829 -8.094 7.672 20.00 3.40 3VFB
+ATOM 2298 CG LEU 17 52.060 -8.870 8.197 20.00 3.40 3VFB
+ATOM 2299 CD LEU 17 51.653 -10.287 8.566 20.00 3.40 3VFB
+ATOM 2300 CD2 LEU 17 53.153 -8.896 7.125 20.00 3.40 3VFB
+ATOM 2301 C LEU 17 50.053 -6.107 6.346 20.00 3.40 3VFB
+ATOM 2302 O LEU 17 49.989 -6.492 5.164 20.00 3.40 3VFB
+ATOM 2303 N ASP 18 49.217 -5.168 6.798 20.00 3.40 3VFB
+ATOM 2304 H ASP 18 50.017 -5.557 6.387 0.00 0.00 3VFB
+ATOM 2305 CA ASP 18 48.156 -4.668 5.971 20.00 3.40 3VFB
+ATOM 2306 CB ASP 18 47.184 -3.890 6.832 20.00 3.40 3VFB
+ATOM 2307 CG ASP 18 45.966 -3.377 6.077 20.00 3.40 3VFB
+ATOM 2308 OD1 ASP 18 45.557 -3.950 5.062 20.00 3.40 3VFB
+ATOM 2309 OD2 ASP 18 45.448 -2.352 6.506 20.00 3.40 3VFB
+ATOM 2310 C ASP 18 48.755 -3.781 4.879 20.00 3.40 3VFB
+ATOM 2311 O ASP 18 49.316 -2.714 5.142 20.00 3.40 3VFB
+ATOM 2312 N ASN 19 48.691 -4.291 3.658 20.00 3.40 3VFB
+ATOM 2313 H ASN 19 48.389 -3.746 4.415 0.00 0.00 3VFB
+ATOM 2314 CA ASN 19 49.179 -3.643 2.437 20.00 3.40 3VFB
+ATOM 2315 CB ASN 19 48.666 -2.167 2.313 20.00 3.40 3VFB
+ATOM 2316 CG ASN 19 48.769 -1.609 0.894 20.00 3.40 3VFB
+ATOM 2317 OD1 ASN 19 48.574 -2.330 -0.086 20.00 3.40 3VFB
+ATOM 2318 ND2 ASN 19 49.039 -0.332 0.717 20.00 3.40 3VFB
+ATOM 2319 HD21 ASN 19 49.172 0.253 1.492 0.00 0.00 3VFB
+ATOM 2320 HD22 ASN 19 49.098 -0.006 -0.204 0.00 0.00 3VFB
+ATOM 2321 C ASN 19 50.706 -3.650 2.366 20.00 3.40 3VFB
+ATOM 2322 O ASN 19 51.340 -2.865 1.639 20.00 3.40 3VFB
+ATOM 2323 N TYR 20 51.344 -4.587 3.082 20.00 3.40 3VFB
+ATOM 2324 H TYR 20 50.888 -3.930 2.515 0.00 0.00 3VFB
+ATOM 2325 CA TYR 20 52.788 -4.694 3.049 20.00 3.40 3VFB
+ATOM 2326 CB TYR 20 53.262 -5.689 4.112 20.00 3.40 3VFB
+ATOM 2327 CG TYR 20 54.761 -5.916 4.051 20.00 3.40 3VFB
+ATOM 2328 CD TYR 20 55.624 -4.896 4.364 20.00 3.40 3VFB
+ATOM 2329 CE1 TYR 20 56.981 -5.096 4.262 20.00 3.40 3VFB
+ATOM 2330 CD2 TYR 20 55.249 -7.136 3.640 20.00 3.40 3VFB
+ATOM 2331 CE2 TYR 20 56.604 -7.340 3.538 20.00 3.40 3VFB
+ATOM 2332 CZ TYR 20 57.459 -6.310 3.849 20.00 3.40 3VFB
+ATOM 2333 OH TYR 20 58.818 -6.486 3.721 20.00 3.40 3VFB
+ATOM 2334 HH TYR 20 58.998 -7.375 3.407 0.00 0.00 3VFB
+ATOM 2335 C TYR 20 53.093 -5.195 1.639 20.00 3.40 3VFB
+ATOM 2336 O TYR 20 52.531 -6.185 1.156 20.00 3.40 3VFB
+ATOM 2337 N ARG 21 53.929 -4.412 0.955 20.00 3.40 3VFB
+ATOM 2338 H ARG 21 54.206 -3.610 1.446 0.00 0.00 3VFB
+ATOM 2339 CA ARG 21 54.323 -4.586 -0.448 20.00 3.40 3VFB
+ATOM 2340 CB ARG 21 55.211 -5.816 -0.694 20.00 3.40 3VFB
+ATOM 2341 CG ARG 21 56.488 -6.056 0.080 20.00 3.40 3VFB
+ATOM 2342 CD ARG 21 57.549 -5.061 -0.195 20.00 3.40 3VFB
+ATOM 2343 NE ARG 21 58.808 -5.589 0.290 20.00 3.40 3VFB
+ATOM 2344 HE ARG 21 58.980 -6.551 0.217 0.00 0.00 3VFB
+ATOM 2345 CZ ARG 21 59.740 -4.803 0.834 20.00 3.40 3VFB
+ATOM 2346 NH1 ARG 21 59.535 -3.518 1.091 20.00 3.40 3VFB
+ATOM 2347 HH11 ARG 21 58.652 -3.100 0.876 0.00 0.00 3VFB
+ATOM 2348 HH12 ARG 21 60.263 -2.967 1.500 0.00 0.00 3VFB
+ATOM 2349 NH2 ARG 21 60.893 -5.334 1.213 20.00 3.40 3VFB
+ATOM 2350 HH21 ARG 21 61.057 -6.313 1.090 0.00 0.00 3VFB
+ATOM 2351 HH22 ARG 21 61.599 -4.756 1.622 0.00 0.00 3VFB
+ATOM 2352 C ARG 21 53.093 -4.750 -1.332 20.00 3.40 3VFB
+ATOM 2353 O ARG 21 53.088 -5.563 -2.260 20.00 3.40 3VFB
+ATOM 2354 N GLY 22 52.015 -4.006 -1.037 20.00 3.40 3VFB
+ATOM 2355 H GLY 22 52.178 -4.724 -0.390 0.00 0.00 3VFB
+ATOM 2356 CA GLY 22 50.823 -4.028 -1.856 20.00 3.40 3VFB
+ATOM 2357 C GLY 22 49.891 -5.193 -1.603 20.00 3.40 3VFB
+ATOM 2358 O GLY 22 48.851 -5.308 -2.272 20.00 3.40 3VFB
+ATOM 2359 N TYR 23 50.203 -6.063 -0.646 20.00 3.40 3VFB
+ATOM 2360 H TYR 23 49.906 -5.387 -1.290 0.00 0.00 3VFB
+ATOM 2361 CA TYR 23 49.326 -7.193 -0.310 20.00 3.40 3VFB
+ATOM 2362 CB TYR 23 50.117 -8.342 0.223 20.00 3.40 3VFB
+ATOM 2363 CG TYR 23 50.869 -9.062 -0.872 20.00 3.40 3VFB
+ATOM 2364 CD TYR 23 50.155 -9.905 -1.717 20.00 3.40 3VFB
+ATOM 2365 CE1 TYR 23 50.827 -10.646 -2.669 20.00 3.40 3VFB
+ATOM 2366 CD2 TYR 23 52.255 -8.931 -0.965 20.00 3.40 3VFB
+ATOM 2367 CE2 TYR 23 52.934 -9.677 -1.918 20.00 3.40 3VFB
+ATOM 2368 CZ TYR 23 52.214 -10.528 -2.744 20.00 3.40 3VFB
+ATOM 2369 OH TYR 23 52.894 -11.349 -3.621 20.00 3.40 3VFB
+ATOM 2370 HH TYR 23 52.265 -11.875 -4.121 0.00 0.00 3VFB
+ATOM 2371 C TYR 23 48.289 -6.849 0.755 20.00 3.40 3VFB
+ATOM 2372 O TYR 23 48.661 -6.540 1.900 20.00 3.40 3VFB
+ATOM 2373 N SER 24 46.985 -6.973 0.445 20.00 3.40 3VFB
+ATOM 2374 H SER 24 46.742 -7.164 -0.485 0.00 0.00 3VFB
+ATOM 2375 CA SER 24 45.947 -6.610 1.413 20.00 3.40 3VFB
+ATOM 2376 CB SER 24 44.559 -6.584 0.760 20.00 3.40 3VFB
+ATOM 2377 OG SER 24 44.094 -7.861 0.350 20.00 3.40 3VFB
+ATOM 2378 HG SER 24 44.039 -8.442 1.112 0.00 0.00 3VFB
+ATOM 2379 C SER 24 45.950 -7.641 2.531 20.00 3.40 3VFB
+ATOM 2380 O SER 24 46.361 -8.793 2.301 20.00 3.40 3VFB
+ATOM 2381 N LEU 25 45.528 -7.226 3.733 20.00 3.40 3VFB
+ATOM 2382 H LEU 25 44.808 -7.272 3.070 0.00 0.00 3VFB
+ATOM 2383 CA LEU 25 45.485 -8.079 4.918 20.00 3.40 3VFB
+ATOM 2384 CB LEU 25 44.746 -7.302 6.029 20.00 3.40 3VFB
+ATOM 2385 CG LEU 25 44.852 -7.841 7.460 20.00 3.40 3VFB
+ATOM 2386 CD LEU 25 46.322 -7.879 7.907 20.00 3.40 3VFB
+ATOM 2387 CD2 LEU 25 44.006 -6.950 8.376 20.00 3.40 3VFB
+ATOM 2388 C LEU 25 44.875 -9.485 4.764 20.00 3.40 3VFB
+ATOM 2389 O LEU 25 45.420 -10.461 5.290 20.00 3.40 3VFB
+ATOM 2390 N GLY 26 43.798 -9.640 3.996 20.00 3.40 3VFB
+ATOM 2391 H GLY 26 43.890 -9.034 3.232 0.00 0.00 3VFB
+ATOM 2392 CA GLY 26 43.135 -10.923 3.830 20.00 3.40 3VFB
+ATOM 2393 C GLY 26 44.049 -11.999 3.262 20.00 3.40 3VFB
+ATOM 2394 O GLY 26 43.893 -13.175 3.580 20.00 3.40 3VFB
+ATOM 2395 N ASN 27 45.043 -11.640 2.442 20.00 3.40 3VFB
+ATOM 2396 H ASN 27 45.033 -11.457 3.405 0.00 0.00 3VFB
+ATOM 2397 CA ASN 27 46.019 -12.581 1.884 20.00 3.40 3VFB
+ATOM 2398 CB ASN 27 47.103 -11.872 1.038 20.00 3.40 3VFB
+ATOM 2399 CG ASN 27 46.578 -11.378 -0.286 20.00 3.40 3VFB
+ATOM 2400 OD1 ASN 27 46.242 -12.178 -1.149 20.00 3.40 3VFB
+ATOM 2401 ND2 ASN 27 46.360 -10.079 -0.427 20.00 3.40 3VFB
+ATOM 2402 HD21 ASN 27 46.540 -9.468 0.318 0.00 0.00 3VFB
+ATOM 2403 HD22 ASN 27 46.019 -9.769 -1.291 0.00 0.00 3VFB
+ATOM 2404 C ASN 27 46.776 -13.358 2.961 20.00 3.40 3VFB
+ATOM 2405 O ASN 27 46.926 -14.588 2.916 20.00 3.40 3VFB
+ATOM 2406 N TRP 28 47.240 -12.604 3.955 20.00 3.40 3VFB
+ATOM 2407 H TRP 28 46.357 -12.204 4.100 0.00 0.00 3VFB
+ATOM 2408 CA TRP 28 47.991 -13.122 5.075 20.00 3.40 3VFB
+ATOM 2409 CB TRP 28 48.562 -11.953 5.843 20.00 3.40 3VFB
+ATOM 2410 CG TRP 28 49.410 -11.045 4.961 20.00 3.40 3VFB
+ATOM 2411 CD2 TRP 28 50.713 -11.261 4.602 20.00 3.40 3VFB
+ATOM 2412 CE2 TRP 28 50.979 -10.123 3.858 20.00 3.40 3VFB
+ATOM 2413 CE3 TRP 28 51.684 -12.238 4.801 20.00 3.40 3VFB
+ATOM 2414 CD TRP 28 48.911 -9.871 4.467 20.00 3.40 3VFB
+ATOM 2415 NE1 TRP 28 49.895 -9.333 3.808 20.00 3.40 3VFB
+ATOM 2416 HE1 TRP 28 49.851 -8.476 3.343 0.00 0.00 3VFB
+ATOM 2417 CZ2 TRP 28 52.231 -9.932 3.301 20.00 3.40 3VFB
+ATOM 2418 CZ3 TRP 28 52.944 -12.052 4.245 20.00 3.40 3VFB
+ATOM 2419 CH2 TRP 28 53.202 -10.910 3.501 20.00 3.40 3VFB
+ATOM 2420 C TRP 28 47.151 -14.015 5.983 20.00 3.40 3VFB
+ATOM 2421 O TRP 28 47.632 -15.075 6.398 20.00 3.40 3VFB
+ATOM 2422 N VAL 29 45.879 -13.660 6.224 20.00 3.40 3VFB
+ATOM 2423 H VAL 29 46.761 -13.412 6.572 0.00 0.00 3VFB
+ATOM 2424 CA VAL 29 44.997 -14.526 7.012 20.00 3.40 3VFB
+ATOM 2425 CB VAL 29 43.676 -13.788 7.428 20.00 3.40 3VFB
+ATOM 2426 CG1 VAL 29 42.763 -14.676 8.303 20.00 3.40 3VFB
+ATOM 2427 CG2 VAL 29 44.052 -12.567 8.234 20.00 3.40 3VFB
+ATOM 2428 C VAL 29 44.638 -15.758 6.179 20.00 3.40 3VFB
+ATOM 2429 O VAL 29 44.617 -16.873 6.712 20.00 3.40 3VFB
+ATOM 2430 N CYS 30 44.454 -15.652 4.860 20.00 3.40 3VFB
+ATOM 2431 H CYS 30 44.855 -14.872 4.423 0.00 0.00 3VFB
+ATOM 2432 CA CYS 30 44.098 -16.824 4.073 20.00 3.40 3VFB
+ATOM 2433 CB CYS 30 43.686 -16.375 2.680 20.00 3.40 3VFB
+ATOM 2434 SG CYS 30 43.212 -17.747 1.608 20.00 3.40 3VFB
+ATOM 2435 C CYS 30 45.273 -17.803 4.010 20.00 3.40 3VFB
+ATOM 2436 O CYS 30 45.114 -19.026 4.143 20.00 3.40 3VFB
+ATOM 2437 N ALA 31 46.508 -17.290 3.916 20.00 3.40 3VFB
+ATOM 2438 H ALA 31 46.184 -16.902 3.076 0.00 0.00 3VFB
+ATOM 2439 CA ALA 31 47.731 -18.112 3.924 20.00 3.40 3VFB
+ATOM 2440 CB ALA 31 49.006 -17.245 3.777 20.00 3.40 3VFB
+ATOM 2441 C ALA 31 47.884 -18.928 5.209 20.00 3.40 3VFB
+ATOM 2442 O ALA 31 48.105 -20.145 5.131 20.00 3.40 3VFB
+ATOM 2443 N ALA 32 47.677 -18.298 6.371 20.00 3.40 3VFB
+ATOM 2444 H ALA 32 47.943 -17.358 6.291 0.00 0.00 3VFB
+ATOM 2445 CA ALA 32 47.749 -18.969 7.665 20.00 3.40 3VFB
+ATOM 2446 CB ALA 32 47.546 -17.980 8.817 20.00 3.40 3VFB
+ATOM 2447 C ALA 32 46.672 -20.043 7.774 20.00 3.40 3VFB
+ATOM 2448 O ALA 32 46.941 -21.143 8.282 20.00 3.40 3VFB
+ATOM 2449 N LYS 33 45.464 -19.806 7.268 20.00 3.40 3VFB
+ATOM 2450 H LYS 33 46.112 -19.750 8.001 0.00 0.00 3VFB
+ATOM 2451 CA LYS 33 44.396 -20.799 7.312 20.00 3.40 3VFB
+ATOM 2452 CB LYS 33 43.102 -20.250 6.658 20.00 3.40 3VFB
+ATOM 2453 CG LYS 33 41.970 -21.283 6.509 20.00 3.40 3VFB
+ATOM 2454 CD LYS 33 41.435 -21.761 7.873 20.00 3.40 3VFB
+ATOM 2455 CE LYS 33 40.545 -22.980 7.691 20.00 3.40 3VFB
+ATOM 2456 NZ LYS 33 39.963 -23.374 8.968 20.00 3.40 3VFB
+ATOM 2457 HZ1 LYS 33 39.393 -22.591 9.346 0.00 0.00 3VFB
+ATOM 2458 HZ2 LYS 33 40.723 -23.605 9.639 0.00 0.00 3VFB
+ATOM 2459 HZ3 LYS 33 39.357 -24.208 8.830 0.00 0.00 3VFB
+ATOM 2460 C LYS 33 44.857 -22.046 6.566 20.00 3.40 3VFB
+ATOM 2461 O LYS 33 44.829 -23.151 7.126 20.00 3.40 3VFB
+ATOM 2462 N PHE 34 45.344 -21.904 5.336 20.00 3.40 3VFB
+ATOM 2463 H PHE 34 45.983 -21.489 5.953 0.00 0.00 3VFB
+ATOM 2464 CA PHE 34 45.729 -23.074 4.574 20.00 3.40 3VFB
+ATOM 2465 CB PHE 34 45.673 -22.721 3.129 20.00 3.40 3VFB
+ATOM 2466 CG PHE 34 44.240 -22.606 2.657 20.00 3.40 3VFB
+ATOM 2467 CD PHE 34 43.479 -23.753 2.491 20.00 3.40 3VFB
+ATOM 2468 CD2 PHE 34 43.708 -21.371 2.359 20.00 3.40 3VFB
+ATOM 2469 CE1 PHE 34 42.182 -23.649 2.019 20.00 3.40 3VFB
+ATOM 2470 CE2 PHE 34 42.415 -21.287 1.885 20.00 3.40 3VFB
+ATOM 2471 CZ PHE 34 41.652 -22.419 1.714 20.00 3.40 3VFB
+ATOM 2472 C PHE 34 47.076 -23.696 4.902 20.00 3.40 3VFB
+ATOM 2473 O PHE 34 47.298 -24.868 4.585 20.00 3.40 3VFB
+ATOM 2474 N GLU 35 47.966 -22.932 5.532 20.00 3.40 3VFB
+ATOM 2475 H GLU 35 47.286 -22.750 6.214 0.00 0.00 3VFB
+ATOM 2476 CA GLU 35 49.271 -23.438 5.924 20.00 3.40 3VFB
+ATOM 2477 CB GLU 35 50.312 -22.293 5.971 20.00 3.40 3VFB
+ATOM 2478 CG GLU 35 50.750 -21.690 4.639 20.00 3.40 3VFB
+ATOM 2479 CD GLU 35 51.444 -22.628 3.642 20.00 3.40 3VFB
+ATOM 2480 OE1 GLU 35 51.854 -23.721 4.021 20.00 3.40 3VFB
+ATOM 2481 OE2 GLU 35 51.586 -22.279 2.469 20.00 3.40 3VFB
+ATOM 2482 C GLU 35 49.237 -24.124 7.288 20.00 3.40 3VFB
+ATOM 2483 O GLU 35 49.603 -25.290 7.409 20.00 3.40 3VFB
+ATOM 2484 N SER 36 48.790 -23.446 8.335 20.00 3.40 3VFB
+ATOM 2485 H SER 36 49.615 -23.384 7.809 0.00 0.00 3VFB
+ATOM 2486 CA SER 36 48.822 -24.004 9.657 20.00 3.40 3VFB
+ATOM 2487 CB SER 36 49.563 -23.049 10.518 20.00 3.40 3VFB
+ATOM 2488 OG SER 36 48.864 -21.806 10.515 20.00 3.40 3VFB
+ATOM 2489 HG SER 36 48.814 -21.469 9.618 0.00 0.00 3VFB
+ATOM 2490 C SER 36 47.447 -24.258 10.262 20.00 3.40 3VFB
+ATOM 2491 O SER 36 47.330 -24.700 11.410 20.00 3.40 3VFB
+ATOM 2492 N ASN 37 46.385 -23.872 9.555 20.00 3.40 3VFB
+ATOM 2493 H ASN 37 46.587 -24.246 8.672 0.00 0.00 3VFB
+ATOM 2494 CA ASN 37 45.025 -23.901 10.061 20.00 3.40 3VFB
+ATOM 2495 CB ASN 37 44.572 -25.350 10.182 20.00 3.40 3VFB
+ATOM 2496 CG ASN 37 43.075 -25.389 10.408 20.00 3.40 3VFB
+ATOM 2497 OD1 ASN 37 42.585 -25.828 11.449 20.00 3.40 3VFB
+ATOM 2498 ND2 ASN 37 42.287 -24.942 9.452 20.00 3.40 3VFB
+ATOM 2499 HD21 ASN 37 42.673 -24.596 8.621 0.00 0.00 3VFB
+ATOM 2500 HD22 ASN 37 41.321 -24.973 9.611 0.00 0.00 3VFB
+ATOM 2501 C ASN 37 44.932 -23.153 11.389 20.00 3.40 3VFB
+ATOM 2502 O ASN 37 44.304 -23.521 12.378 20.00 3.40 3VFB
+ATOM 2503 N PHE 38 45.642 -22.022 11.361 20.00 3.40 3VFB
+ATOM 2504 H PHE 38 46.256 -22.785 11.337 0.00 0.00 3VFB
+ATOM 2505 CA PHE 38 45.744 -21.040 12.429 20.00 3.40 3VFB
+ATOM 2506 CB PHE 38 44.348 -20.461 12.803 20.00 3.40 3VFB
+ATOM 2507 CG PHE 38 43.566 -19.711 11.721 20.00 3.40 3VFB
+ATOM 2508 CD PHE 38 44.182 -18.825 10.846 20.00 3.40 3VFB
+ATOM 2509 CD2 PHE 38 42.200 -19.897 11.626 20.00 3.40 3VFB
+ATOM 2510 CE1 PHE 38 43.427 -18.151 9.893 20.00 3.40 3VFB
+ATOM 2511 CE2 PHE 38 41.460 -19.215 10.677 20.00 3.40 3VFB
+ATOM 2512 CZ PHE 38 42.067 -18.338 9.814 20.00 3.40 3VFB
+ATOM 2513 C PHE 38 46.410 -21.526 13.711 20.00 3.40 3VFB
+ATOM 2514 O PHE 38 46.193 -20.944 14.778 20.00 3.40 3VFB
+ATOM 2515 N ASN 39 47.258 -22.548 13.653 20.00 3.40 3VFB
+ATOM 2516 H ASN 39 46.455 -21.996 13.760 0.00 0.00 3VFB
+ATOM 2517 CA ASN 39 47.930 -23.091 14.826 20.00 3.40 3VFB
+ATOM 2518 CB ASN 39 47.883 -24.616 14.740 20.00 3.40 3VFB
+ATOM 2519 CG ASN 39 48.474 -25.370 15.938 20.00 3.40 3VFB
+ATOM 2520 OD1 ASN 39 48.950 -24.834 16.942 20.00 3.40 3VFB
+ATOM 2521 ND2 ASN 39 48.465 -26.688 15.878 20.00 3.40 3VFB
+ATOM 2522 HD21 ASN 39 48.092 -27.140 15.093 0.00 0.00 3VFB
+ATOM 2523 HD22 ASN 39 48.840 -27.178 16.638 0.00 0.00 3VFB
+ATOM 2524 C ASN 39 49.382 -22.609 14.944 20.00 3.40 3VFB
+ATOM 2525 O ASN 39 50.225 -22.903 14.094 20.00 3.40 3VFB
+ATOM 2526 N THR 40 49.739 -21.906 16.010 20.00 3.40 3VFB
+ATOM 2527 H THR 40 49.476 -22.262 15.136 0.00 0.00 3VFB
+ATOM 2528 CA THR 40 51.095 -21.434 16.223 20.00 3.40 3VFB
+ATOM 2529 CB THR 40 51.075 -20.505 17.433 20.00 3.40 3VFB
+ATOM 2530 OG1 THR 40 50.587 -21.244 18.563 20.00 3.40 3VFB
+ATOM 2531 HG1 THR 40 49.700 -21.563 18.379 0.00 0.00 3VFB
+ATOM 2532 CG2 THR 40 50.213 -19.280 17.157 20.00 3.40 3VFB
+ATOM 2533 C THR 40 52.107 -22.566 16.421 20.00 3.40 3VFB
+ATOM 2534 O THR 40 53.303 -22.435 16.186 20.00 3.40 3VFB
+ATOM 2535 N GLN 41 51.655 -23.739 16.847 20.00 3.40 3VFB
+ATOM 2536 H GLN 41 51.676 -22.958 17.438 0.00 0.00 3VFB
+ATOM 2537 CA GLN 41 52.567 -24.841 17.071 20.00 3.40 3VFB
+ATOM 2538 CB GLN 41 52.117 -25.611 18.319 20.00 3.40 3VFB
+ATOM 2539 CG GLN 41 51.720 -24.816 19.571 20.00 3.40 3VFB
+ATOM 2540 CD GLN 41 52.720 -23.771 20.060 20.00 3.40 3VFB
+ATOM 2541 OE1 GLN 41 52.352 -22.628 20.375 20.00 3.40 3VFB
+ATOM 2542 NE2 GLN 41 53.996 -24.118 20.173 20.00 3.40 3VFB
+ATOM 2543 HE21 GLN 41 54.278 -25.028 19.945 0.00 0.00 3VFB
+ATOM 2544 HE22 GLN 41 54.624 -23.436 20.488 0.00 0.00 3VFB
+ATOM 2545 C GLN 41 52.638 -25.782 15.873 20.00 3.40 3VFB
+ATOM 2546 O GLN 41 53.199 -26.881 16.012 20.00 3.40 3VFB
+ATOM 2547 N ALA 42 52.071 -25.437 14.702 20.00 3.40 3VFB
+ATOM 2548 H ALA 42 51.529 -24.620 14.702 0.00 0.00 3VFB
+ATOM 2549 CA ALA 42 52.060 -26.324 13.535 20.00 3.40 3VFB
+ATOM 2550 CB ALA 42 51.277 -25.703 12.395 20.00 3.40 3VFB
+ATOM 2551 C ALA 42 53.451 -26.668 12.998 20.00 3.40 3VFB
+ATOM 2552 O ALA 42 54.357 -25.820 12.999 20.00 3.40 3VFB
+ATOM 2553 N THR 43 53.682 -27.906 12.546 20.00 3.40 3VFB
+ATOM 2554 H THR 43 52.890 -28.466 12.408 0.00 0.00 3VFB
+ATOM 2555 CA THR 43 54.995 -28.371 12.096 20.00 3.40 3VFB
+ATOM 2556 CB THR 43 55.637 -29.129 13.290 20.00 3.40 3VFB
+ATOM 2557 OG1 THR 43 55.840 -28.221 14.382 20.00 3.40 3VFB
+ATOM 2558 HG1 THR 43 56.237 -28.690 15.119 0.00 0.00 3VFB
+ATOM 2559 CG2 THR 43 56.947 -29.754 12.889 20.00 3.40 3VFB
+ATOM 2560 C THR 43 54.806 -29.279 10.879 20.00 3.40 3VFB
+ATOM 2561 O THR 43 53.845 -30.047 10.901 20.00 3.40 3VFB
+ATOM 2562 N ASN 44 55.621 -29.256 9.821 20.00 3.40 3VFB
+ATOM 2563 H ASN 44 55.819 -28.312 9.647 0.00 0.00 3VFB
+ATOM 2564 CA ASN 44 55.468 -30.190 8.704 20.00 3.40 3VFB
+ATOM 2565 CB ASN 44 54.706 -29.554 7.518 20.00 3.40 3VFB
+ATOM 2566 CG ASN 44 54.464 -30.518 6.348 20.00 3.40 3VFB
+ATOM 2567 OD1 ASN 44 53.726 -31.499 6.484 20.00 3.40 3VFB
+ATOM 2568 ND2 ASN 44 55.061 -30.334 5.169 20.00 3.40 3VFB
+ATOM 2569 HD21 ASN 44 55.665 -29.574 5.039 0.00 0.00 3VFB
+ATOM 2570 HD22 ASN 44 54.869 -30.981 4.459 0.00 0.00 3VFB
+ATOM 2571 C ASN 44 56.816 -30.664 8.186 20.00 3.40 3VFB
+ATOM 2572 O ASN 44 57.634 -29.873 7.712 20.00 3.40 3VFB
+ATOM 2573 N ARG 45 57.069 -31.955 8.359 20.00 3.40 3VFB
+ATOM 2574 H ARG 45 56.185 -32.308 8.127 0.00 0.00 3VFB
+ATOM 2575 CA ARG 45 58.272 -32.644 7.906 20.00 3.40 3VFB
+ATOM 2576 CB ARG 45 58.327 -33.984 8.613 20.00 3.40 3VFB
+ATOM 2577 CG ARG 45 59.026 -34.003 9.978 20.00 3.40 3VFB
+ATOM 2578 CD ARG 45 60.556 -34.029 9.810 20.00 3.40 3VFB
+ATOM 2579 NE ARG 45 60.964 -35.107 8.918 20.00 3.40 3VFB
+ATOM 2580 HE ARG 45 60.839 -36.034 9.211 0.00 0.00 3VFB
+ATOM 2581 CZ ARG 45 61.503 -34.879 7.713 20.00 3.40 3VFB
+ATOM 2582 NH1 ARG 45 61.764 -33.648 7.267 20.00 3.40 3VFB
+ATOM 2583 HH11 ARG 45 61.556 -32.854 7.839 0.00 0.00 3VFB
+ATOM 2584 HH12 ARG 45 62.167 -33.519 6.361 0.00 0.00 3VFB
+ATOM 2585 NH2 ARG 45 61.794 -35.921 6.943 20.00 3.40 3VFB
+ATOM 2586 HH21 ARG 45 61.610 -36.849 7.267 0.00 0.00 3VFB
+ATOM 2587 HH22 ARG 45 62.197 -35.778 6.039 0.00 0.00 3VFB
+ATOM 2588 C ARG 45 58.221 -32.831 6.400 20.00 3.40 3VFB
+ATOM 2589 O ARG 45 57.163 -33.237 5.929 20.00 3.40 3VFB
+ATOM 2590 N ASN 46 59.259 -32.598 5.602 20.00 3.40 3VFB
+ATOM 2591 H ASN 46 59.454 -31.741 6.036 0.00 0.00 3VFB
+ATOM 2592 CA ASN 46 59.114 -32.665 4.152 20.00 3.40 3VFB
+ATOM 2593 CB ASN 46 59.605 -31.361 3.551 20.00 3.40 3VFB
+ATOM 2594 CG ASN 46 58.797 -30.181 4.055 20.00 3.40 3VFB
+ATOM 2595 OD1 ASN 46 57.701 -29.897 3.586 20.00 3.40 3VFB
+ATOM 2596 ND2 ASN 46 59.261 -29.442 5.041 20.00 3.40 3VFB
+ATOM 2597 HD21 ASN 46 60.127 -29.655 5.448 0.00 0.00 3VFB
+ATOM 2598 HD22 ASN 46 58.711 -28.689 5.339 0.00 0.00 3VFB
+ATOM 2599 C ASN 46 59.865 -33.836 3.537 20.00 3.40 3VFB
+ATOM 2600 O ASN 46 60.575 -34.543 4.255 20.00 3.40 3VFB
+ATOM 2601 N THR 47 59.769 -34.122 2.230 20.00 3.40 3VFB
+ATOM 2602 H THR 47 59.768 -34.035 3.206 0.00 0.00 3VFB
+ATOM 2603 CA THR 47 60.521 -35.214 1.589 20.00 3.40 3VFB
+ATOM 2604 CB THR 47 59.755 -35.711 0.328 20.00 3.40 3VFB
+ATOM 2605 OG1 THR 47 58.356 -35.701 0.634 20.00 3.40 3VFB
+ATOM 2606 HG1 THR 47 58.186 -36.284 1.378 0.00 0.00 3VFB
+ATOM 2607 CG2 THR 47 60.194 -37.115 -0.088 20.00 3.40 3VFB
+ATOM 2608 C THR 47 61.922 -34.714 1.197 20.00 3.40 3VFB
+ATOM 2609 O THR 47 62.315 -34.576 0.028 20.00 3.40 3VFB
+ATOM 2610 N ASP 48 62.613 -34.376 2.280 20.00 3.40 3VFB
+ATOM 2611 H ASP 48 61.866 -33.982 2.777 0.00 0.00 3VFB
+ATOM 2612 CA ASP 48 63.945 -33.790 2.379 20.00 3.40 3VFB
+ATOM 2613 CB ASP 48 64.148 -32.490 1.587 20.00 3.40 3VFB
+ATOM 2614 CG ASP 48 63.015 -31.465 1.494 20.00 3.40 3VFB
+ATOM 2615 OD1 ASP 48 62.216 -31.548 0.560 20.00 3.40 3VFB
+ATOM 2616 OD2 ASP 48 62.946 -30.569 2.329 20.00 3.40 3VFB
+ATOM 2617 C ASP 48 64.006 -33.420 3.846 20.00 3.40 3VFB
+ATOM 2618 O ASP 48 62.965 -33.144 4.453 20.00 3.40 3VFB
+ATOM 2619 N GLY 49 65.172 -33.308 4.464 20.00 3.40 3VFB
+ATOM 2620 H GLY 49 65.300 -32.570 3.832 0.00 0.00 3VFB
+ATOM 2621 CA GLY 49 65.228 -33.057 5.894 20.00 3.40 3VFB
+ATOM 2622 C GLY 49 64.656 -31.733 6.375 20.00 3.40 3VFB
+ATOM 2623 O GLY 49 64.970 -31.409 7.523 20.00 3.40 3VFB
+ATOM 2624 N SER 50 63.912 -30.931 5.600 20.00 3.40 3VFB
+ATOM 2625 H SER 50 63.332 -31.595 5.173 0.00 0.00 3VFB
+ATOM 2626 CA SER 50 63.350 -29.692 6.100 20.00 3.40 3VFB
+ATOM 2627 CB SER 50 62.999 -28.710 5.012 20.00 3.40 3VFB
+ATOM 2628 OG SER 50 63.897 -28.525 3.934 20.00 3.40 3VFB
+ATOM 2629 HG SER 50 64.020 -29.358 3.473 0.00 0.00 3VFB
+ATOM 2630 C SER 50 62.036 -29.947 6.828 20.00 3.40 3VFB
+ATOM 2631 O SER 50 61.263 -30.865 6.515 20.00 3.40 3VFB
+ATOM 2632 N THR 51 61.737 -29.046 7.743 20.00 3.40 3VFB
+ATOM 2633 H THR 51 62.528 -28.627 8.142 0.00 0.00 3VFB
+ATOM 2634 CA THR 51 60.492 -29.056 8.458 20.00 3.40 3VFB
+ATOM 2635 CB THR 51 60.790 -29.592 9.855 20.00 3.40 3VFB
+ATOM 2636 OG1 THR 51 61.374 -30.882 9.693 20.00 3.40 3VFB
+ATOM 2637 HG1 THR 51 61.576 -31.253 10.555 0.00 0.00 3VFB
+ATOM 2638 CG2 THR 51 59.547 -29.685 10.702 20.00 3.40 3VFB
+ATOM 2639 C THR 51 59.986 -27.608 8.448 20.00 3.40 3VFB
+ATOM 2640 O THR 51 60.786 -26.668 8.535 20.00 3.40 3VFB
+ATOM 2641 N ASP 52 58.677 -27.382 8.307 20.00 3.40 3VFB
+ATOM 2642 H ASP 52 58.867 -27.786 9.179 0.00 0.00 3VFB
+ATOM 2643 CA ASP 52 58.113 -26.042 8.233 20.00 3.40 3VFB
+ATOM 2644 CB ASP 52 57.077 -26.026 7.148 20.00 3.40 3VFB
+ATOM 2645 CG ASP 52 57.591 -26.533 5.804 20.00 3.40 3VFB
+ATOM 2646 OD1 ASP 52 58.665 -26.142 5.359 20.00 3.40 3VFB
+ATOM 2647 OD2 ASP 52 56.901 -27.335 5.186 20.00 3.40 3VFB
+ATOM 2648 C ASP 52 57.501 -25.758 9.584 20.00 3.40 3VFB
+ATOM 2649 O ASP 52 56.834 -26.630 10.146 20.00 3.40 3VFB
+ATOM 2650 N TYR 53 57.736 -24.570 10.121 20.00 3.40 3VFB
+ATOM 2651 H TYR 53 58.143 -23.896 9.537 0.00 0.00 3VFB
+ATOM 2652 CA TYR 53 57.362 -24.222 11.479 20.00 3.40 3VFB
+ATOM 2653 CB TYR 53 58.634 -23.912 12.274 20.00 3.40 3VFB
+ATOM 2654 CG TYR 53 59.574 -25.099 12.439 20.00 3.40 3VFB
+ATOM 2655 CD TYR 53 60.524 -25.351 11.475 20.00 3.40 3VFB
+ATOM 2656 CE1 TYR 53 61.374 -26.422 11.637 20.00 3.40 3VFB
+ATOM 2657 CD2 TYR 53 59.467 -25.909 13.556 20.00 3.40 3VFB
+ATOM 2658 CE2 TYR 53 60.317 -26.980 13.719 20.00 3.40 3VFB
+ATOM 2659 CZ TYR 53 61.272 -27.233 12.754 20.00 3.40 3VFB
+ATOM 2660 OH TYR 53 62.142 -28.305 12.902 20.00 3.40 3VFB
+ATOM 2661 HH TYR 53 61.948 -28.765 13.722 0.00 0.00 3VFB
+ATOM 2662 C TYR 53 56.392 -23.067 11.704 20.00 3.40 3VFB
+ATOM 2663 O TYR 53 56.520 -21.966 11.137 20.00 3.40 3VFB
+ATOM 2664 N GLY 54 55.412 -23.319 12.564 20.00 3.40 3VFB
+ATOM 2665 H GLY 54 55.303 -24.255 12.834 0.00 0.00 3VFB
+ATOM 2666 CA GLY 54 54.485 -22.308 13.053 20.00 3.40 3VFB
+ATOM 2667 C GLY 54 53.367 -21.893 12.110 20.00 3.40 3VFB
+ATOM 2668 O GLY 54 53.065 -22.526 11.092 20.00 3.40 3VFB
+ATOM 2669 N ILE 55 52.775 -20.781 12.511 20.00 3.40 3VFB
+ATOM 2670 H ILE 55 53.155 -20.378 13.319 0.00 0.00 3VFB
+ATOM 2671 CA ILE 55 51.646 -20.149 11.844 20.00 3.40 3VFB
+ATOM 2672 CB ILE 55 51.343 -18.851 12.671 20.00 3.40 3VFB
+ATOM 2673 CG2 ILE 55 52.431 -17.810 12.482 20.00 3.40 3VFB
+ATOM 2674 CG1 ILE 55 50.000 -18.273 12.254 20.00 3.40 3VFB
+ATOM 2675 CD ILE 55 48.757 -18.960 12.816 20.00 3.40 3VFB
+ATOM 2676 C ILE 55 51.833 -19.901 10.338 20.00 3.40 3VFB
+ATOM 2677 O ILE 55 50.918 -20.178 9.545 20.00 3.40 3VFB
+ATOM 2678 N LEU 56 53.005 -19.443 9.871 20.00 3.40 3VFB
+ATOM 2679 H LEU 56 53.733 -19.229 10.491 0.00 0.00 3VFB
+ATOM 2680 CA LEU 56 53.190 -19.263 8.445 20.00 3.40 3VFB
+ATOM 2681 CB LEU 56 53.699 -17.821 8.192 20.00 3.40 3VFB
+ATOM 2682 CG LEU 56 52.576 -16.760 8.374 20.00 3.40 3VFB
+ATOM 2683 CD LEU 56 53.106 -15.352 8.372 20.00 3.40 3VFB
+ATOM 2684 CD2 LEU 56 51.567 -16.951 7.242 20.00 3.40 3VFB
+ATOM 2685 C LEU 56 54.109 -20.307 7.866 20.00 3.40 3VFB
+ATOM 2686 O LEU 56 54.633 -20.126 6.780 20.00 3.40 3VFB
+ATOM 2687 N GLN 57 54.269 -21.444 8.566 20.00 3.40 3VFB
+ATOM 2688 H GLN 57 54.009 -21.380 9.509 0.00 0.00 3VFB
+ATOM 2689 CA GLN 57 55.042 -22.586 8.100 20.00 3.40 3VFB
+ATOM 2690 CB GLN 57 54.117 -23.389 7.154 20.00 3.40 3VFB
+ATOM 2691 CG GLN 57 53.033 -24.119 7.925 20.00 3.40 3VFB
+ATOM 2692 CD GLN 57 53.602 -25.241 8.780 20.00 3.40 3VFB
+ATOM 2693 OE1 GLN 57 53.838 -26.348 8.309 20.00 3.40 3VFB
+ATOM 2694 NE2 GLN 57 53.879 -24.989 10.046 20.00 3.40 3VFB
+ATOM 2695 HE21 GLN 57 53.717 -24.095 10.415 0.00 0.00 3VFB
+ATOM 2696 HE22 GLN 57 54.245 -25.721 10.583 0.00 0.00 3VFB
+ATOM 2697 C GLN 57 56.411 -22.312 7.438 20.00 3.40 3VFB
+ATOM 2698 O GLN 57 56.724 -22.718 6.318 20.00 3.40 3VFB
+ATOM 2699 N ILE 58 57.288 -21.679 8.195 20.00 3.40 3VFB
+ATOM 2700 H ILE 58 57.239 -22.193 9.028 0.00 0.00 3VFB
+ATOM 2701 CA ILE 58 58.576 -21.245 7.684 20.00 3.40 3VFB
+ATOM 2702 CB ILE 58 58.925 -20.025 8.530 20.00 3.40 3VFB
+ATOM 2703 CG2 ILE 58 60.387 -19.640 8.395 20.00 3.40 3VFB
+ATOM 2704 CG1 ILE 58 57.973 -18.897 8.073 20.00 3.40 3VFB
+ATOM 2705 CD ILE 58 57.812 -17.718 9.035 20.00 3.40 3VFB
+ATOM 2706 C ILE 58 59.585 -22.392 7.737 20.00 3.40 3VFB
+ATOM 2707 O ILE 58 59.736 -23.103 8.731 20.00 3.40 3VFB
+ATOM 2708 N ASN 59 60.193 -22.567 6.577 20.00 3.40 3VFB
+ATOM 2709 H ASN 59 59.768 -22.074 5.844 0.00 0.00 3VFB
+ATOM 2710 CA ASN 59 61.108 -23.642 6.287 20.00 3.40 3VFB
+ATOM 2711 CB ASN 59 61.211 -23.660 4.769 20.00 3.40 3VFB
+ATOM 2712 CG ASN 59 62.060 -24.804 4.255 20.00 3.40 3VFB
+ATOM 2713 OD1 ASN 59 61.783 -25.960 4.525 20.00 3.40 3VFB
+ATOM 2714 ND2 ASN 59 63.124 -24.619 3.495 20.00 3.40 3VFB
+ATOM 2715 HD21 ASN 59 63.393 -23.711 3.241 0.00 0.00 3VFB
+ATOM 2716 HD22 ASN 59 63.617 -25.414 3.206 0.00 0.00 3VFB
+ATOM 2717 C ASN 59 62.482 -23.606 6.968 20.00 3.40 3VFB
+ATOM 2718 O ASN 59 63.197 -22.589 6.933 20.00 3.40 3VFB
+ATOM 2719 N SER 60 62.879 -24.737 7.554 20.00 3.40 3VFB
+ATOM 2720 H SER 60 62.100 -24.426 8.060 0.00 0.00 3VFB
+ATOM 2721 CA SER 60 64.162 -24.903 8.222 20.00 3.40 3VFB
+ATOM 2722 CB SER 60 64.086 -26.140 9.107 20.00 3.40 3VFB
+ATOM 2723 OG SER 60 63.946 -27.337 8.333 20.00 3.40 3VFB
+ATOM 2724 HG SER 60 63.142 -27.289 7.811 0.00 0.00 3VFB
+ATOM 2725 C SER 60 65.403 -25.009 7.322 20.00 3.40 3VFB
+ATOM 2726 O SER 60 66.532 -24.932 7.819 20.00 3.40 3VFB
+ATOM 2727 N ARG 61 65.339 -25.240 6.010 20.00 3.40 3VFB
+ATOM 2728 H ARG 61 64.572 -25.784 5.732 0.00 0.00 3VFB
+ATOM 2729 CA ARG 61 66.555 -25.235 5.211 20.00 3.40 3VFB
+ATOM 2730 CB ARG 61 66.392 -26.055 3.946 20.00 3.40 3VFB
+ATOM 2731 CG ARG 61 67.668 -26.151 3.103 20.00 3.40 3VFB
+ATOM 2732 CD ARG 61 67.623 -27.360 2.206 20.00 3.40 3VFB
+ATOM 2733 NE ARG 61 67.781 -28.530 3.056 20.00 3.40 3VFB
+ATOM 2734 HE ARG 61 68.467 -28.504 3.754 0.00 0.00 3VFB
+ATOM 2735 CZ ARG 61 67.042 -29.642 2.939 20.00 3.40 3VFB
+ATOM 2736 NH1 ARG 61 66.033 -29.725 2.060 20.00 3.40 3VFB
+ATOM 2737 HH11 ARG 61 65.817 -28.946 1.472 0.00 0.00 3VFB
+ATOM 2738 HH12 ARG 61 65.497 -30.566 1.992 0.00 0.00 3VFB
+ATOM 2739 NH2 ARG 61 67.293 -30.671 3.754 20.00 3.40 3VFB
+ATOM 2740 HH21 ARG 61 68.021 -30.603 4.436 0.00 0.00 3VFB
+ATOM 2741 HH22 ARG 61 66.752 -31.509 3.682 0.00 0.00 3VFB
+ATOM 2742 C ARG 61 66.935 -23.823 4.801 20.00 3.40 3VFB
+ATOM 2743 O ARG 61 68.108 -23.512 4.627 20.00 3.40 3VFB
+ATOM 2744 N TRP 62 65.975 -22.910 4.672 20.00 3.40 3VFB
+ATOM 2745 H TRP 62 65.876 -23.039 5.638 0.00 0.00 3VFB
+ATOM 2746 CA TRP 62 66.268 -21.594 4.144 20.00 3.40 3VFB
+ATOM 2747 CB TRP 62 65.409 -21.305 2.906 20.00 3.40 3VFB
+ATOM 2748 CG TRP 62 65.989 -22.006 1.698 20.00 3.40 3VFB
+ATOM 2749 CD2 TRP 62 66.952 -21.514 0.851 20.00 3.40 3VFB
+ATOM 2750 CE2 TRP 62 67.143 -22.591 -0.010 20.00 3.40 3VFB
+ATOM 2751 CE3 TRP 62 67.679 -20.342 0.694 20.00 3.40 3VFB
+ATOM 2752 CD TRP 62 65.610 -23.280 1.384 20.00 3.40 3VFB
+ATOM 2753 NE1 TRP 62 66.334 -23.607 0.338 20.00 3.40 3VFB
+ATOM 2754 HE1 TRP 62 66.291 -24.467 -0.122 0.00 0.00 3VFB
+ATOM 2755 CZ2 TRP 62 68.061 -22.517 -1.046 20.00 3.40 3VFB
+ATOM 2756 CZ3 TRP 62 68.598 -20.263 -0.334 20.00 3.40 3VFB
+ATOM 2757 CH2 TRP 62 68.784 -21.341 -1.194 20.00 3.40 3VFB
+ATOM 2758 C TRP 62 66.091 -20.455 5.102 20.00 3.40 3VFB
+ATOM 2759 O TRP 62 66.947 -19.573 5.167 20.00 3.40 3VFB
+ATOM 2760 N TRP 63 65.004 -20.440 5.862 20.00 3.40 3VFB
+ATOM 2761 H TRP 63 64.823 -20.460 4.899 0.00 0.00 3VFB
+ATOM 2762 CA TRP 63 64.699 -19.250 6.632 20.00 3.40 3VFB
+ATOM 2763 CB TRP 63 63.247 -18.922 6.318 20.00 3.40 3VFB
+ATOM 2764 CG TRP 63 63.071 -18.756 4.808 20.00 3.40 3VFB
+ATOM 2765 CD2 TRP 63 63.493 -17.686 4.052 20.00 3.40 3VFB
+ATOM 2766 CE2 TRP 63 63.145 -18.088 2.764 20.00 3.40 3VFB
+ATOM 2767 CE3 TRP 63 64.108 -16.469 4.283 20.00 3.40 3VFB
+ATOM 2768 CD TRP 63 62.500 -19.740 4.040 20.00 3.40 3VFB
+ATOM 2769 NE1 TRP 63 62.566 -19.294 2.806 20.00 3.40 3VFB
+ATOM 2770 HE1 TRP 63 62.237 -19.778 2.024 0.00 0.00 3VFB
+ATOM 2771 CZ2 TRP 63 63.404 -17.282 1.674 20.00 3.40 3VFB
+ATOM 2772 CZ3 TRP 63 64.368 -15.655 3.195 20.00 3.40 3VFB
+ATOM 2773 CH2 TRP 63 64.020 -16.060 1.911 20.00 3.40 3VFB
+ATOM 2774 C TRP 63 64.987 -19.301 8.123 20.00 3.40 3VFB
+ATOM 2775 O TRP 63 65.447 -18.281 8.662 20.00 3.40 3VFB
+ATOM 2776 N CYS 64 64.757 -20.412 8.816 20.00 3.40 3VFB
+ATOM 2777 H CYS 64 65.332 -20.813 8.132 0.00 0.00 3VFB
+ATOM 2778 CA CYS 64 65.148 -20.460 10.210 20.00 3.40 3VFB
+ATOM 2779 CB CYS 64 63.934 -20.580 11.117 20.00 3.40 3VFB
+ATOM 2780 SG CYS 64 62.871 -21.983 10.707 20.00 3.40 3VFB
+ATOM 2781 C CYS 64 66.053 -21.652 10.422 20.00 3.40 3VFB
+ATOM 2782 O CYS 64 66.110 -22.560 9.583 20.00 3.40 3VFB
+ATOM 2783 N ASN 65 66.839 -21.643 11.491 20.00 3.40 3VFB
+ATOM 2784 H ASN 65 66.775 -20.903 12.130 0.00 0.00 3VFB
+ATOM 2785 CA ASN 65 67.714 -22.766 11.768 20.00 3.40 3VFB
+ATOM 2786 CB ASN 65 69.082 -22.278 12.217 20.00 3.40 3VFB
+ATOM 2787 CG ASN 65 70.024 -23.436 12.528 20.00 3.40 3VFB
+ATOM 2788 OD1 ASN 65 70.344 -24.281 11.691 20.00 3.40 3VFB
+ATOM 2789 ND2 ASN 65 70.447 -23.580 13.773 20.00 3.40 3VFB
+ATOM 2790 HD21 ASN 65 70.154 -22.952 14.466 0.00 0.00 3VFB
+ATOM 2791 HD22 ASN 65 71.051 -24.327 13.962 0.00 0.00 3VFB
+ATOM 2792 C ASN 65 67.168 -23.693 12.836 20.00 3.40 3VFB
+ATOM 2793 O ASN 65 66.837 -23.245 13.939 20.00 3.40 3VFB
+ATOM 2794 N ASP 66 67.023 -24.979 12.530 20.00 3.40 3VFB
+ATOM 2795 H ASP 66 67.007 -25.238 11.585 0.00 0.00 3VFB
+ATOM 2796 CA ASP 66 66.646 -25.943 13.556 20.00 3.40 3VFB
+ATOM 2797 CB ASP 66 65.511 -26.837 13.064 20.00 3.40 3VFB
+ATOM 2798 CG ASP 66 65.772 -27.690 11.830 20.00 3.40 3VFB
+ATOM 2799 OD1 ASP 66 66.816 -27.557 11.186 20.00 3.40 3VFB
+ATOM 2800 OD2 ASP 66 64.901 -28.493 11.499 20.00 3.40 3VFB
+ATOM 2801 C ASP 66 67.812 -26.828 13.993 20.00 3.40 3VFB
+ATOM 2802 O ASP 66 67.619 -27.699 14.842 20.00 3.40 3VFB
+ATOM 2803 N GLY 67 69.004 -26.686 13.387 20.00 3.40 3VFB
+ATOM 2804 H GLY 67 68.437 -26.964 12.637 0.00 0.00 3VFB
+ATOM 2805 CA GLY 67 70.183 -27.473 13.742 20.00 3.40 3VFB
+ATOM 2806 C GLY 67 69.994 -28.961 13.453 20.00 3.40 3VFB
+ATOM 2807 O GLY 67 70.527 -29.828 14.144 20.00 3.40 3VFB
+ATOM 2808 N ARG 68 69.284 -29.255 12.377 20.00 3.40 3VFB
+ATOM 2809 H ARG 68 69.288 -28.574 11.672 0.00 0.00 3VFB
+ATOM 2810 CA ARG 68 68.857 -30.603 12.078 20.00 3.40 3VFB
+ATOM 2811 CB ARG 68 67.551 -30.803 12.848 20.00 3.40 3VFB
+ATOM 2812 CG ARG 68 66.857 -32.156 12.853 20.00 3.40 3VFB
+ATOM 2813 CD ARG 68 65.366 -31.956 13.165 20.00 3.40 3VFB
+ATOM 2814 NE ARG 68 64.651 -33.227 13.172 20.00 3.40 3VFB
+ATOM 2815 HE ARG 68 64.495 -33.661 14.036 0.00 0.00 3VFB
+ATOM 2816 CZ ARG 68 64.192 -33.840 12.067 20.00 3.40 3VFB
+ATOM 2817 NH1 ARG 68 64.323 -33.338 10.834 20.00 3.40 3VFB
+ATOM 2818 HH11 ARG 68 64.783 -32.461 10.698 0.00 0.00 3VFB
+ATOM 2819 HH12 ARG 68 63.961 -33.840 10.049 0.00 0.00 3VFB
+ATOM 2820 NH2 ARG 68 63.562 -35.004 12.210 20.00 3.40 3VFB
+ATOM 2821 HH21 ARG 68 63.441 -35.399 13.121 0.00 0.00 3VFB
+ATOM 2822 HH22 ARG 68 63.209 -35.484 11.407 0.00 0.00 3VFB
+ATOM 2823 C ARG 68 68.691 -30.740 10.565 20.00 3.40 3VFB
+ATOM 2824 O ARG 68 68.710 -31.844 10.010 20.00 3.40 3VFB
+ATOM 2825 N THR 69 68.543 -29.633 9.845 20.00 3.40 3VFB
+ATOM 2826 H THR 69 68.898 -28.813 10.249 0.00 0.00 3VFB
+ATOM 2827 CA THR 69 68.346 -29.707 8.422 20.00 3.40 3VFB
+ATOM 2828 CB THR 69 67.381 -28.613 8.022 20.00 3.40 3VFB
+ATOM 2829 OG1 THR 69 66.244 -28.806 8.855 20.00 3.40 3VFB
+ATOM 2830 HG1 THR 69 66.505 -28.730 9.776 0.00 0.00 3VFB
+ATOM 2831 CG2 THR 69 66.971 -28.667 6.565 20.00 3.40 3VFB
+ATOM 2832 C THR 69 69.691 -29.565 7.733 20.00 3.40 3VFB
+ATOM 2833 O THR 69 70.495 -28.660 8.018 20.00 3.40 3VFB
+ATOM 2834 N PRO 70 69.996 -30.518 6.854 20.00 3.40 3VFB
+ATOM 2835 CD PRO 70 69.310 -31.808 6.738 20.00 3.40 3VFB
+ATOM 2836 CA PRO 70 71.156 -30.451 5.982 20.00 3.40 3VFB
+ATOM 2837 CB PRO 70 71.120 -31.807 5.286 20.00 3.40 3VFB
+ATOM 2838 CG PRO 70 69.669 -32.241 5.330 20.00 3.40 3VFB
+ATOM 2839 C PRO 70 71.091 -29.234 5.055 20.00 3.40 3VFB
+ATOM 2840 O PRO 70 70.130 -29.073 4.306 20.00 3.40 3VFB
+ATOM 2841 N GLY 71 72.092 -28.353 5.123 20.00 3.40 3VFB
+ATOM 2842 H GLY 71 72.077 -28.259 6.098 0.00 0.00 3VFB
+ATOM 2843 CA GLY 71 72.136 -27.164 4.276 20.00 3.40 3VFB
+ATOM 2844 C GLY 71 71.507 -25.886 4.851 20.00 3.40 3VFB
+ATOM 2845 O GLY 71 71.377 -24.953 4.066 20.00 3.40 3VFB
+ATOM 2846 N SER 72 71.128 -25.731 6.139 20.00 3.40 3VFB
+ATOM 2847 H SER 72 72.093 -25.759 5.968 0.00 0.00 3VFB
+ATOM 2848 CA SER 72 70.509 -24.502 6.638 20.00 3.40 3VFB
+ATOM 2849 CB SER 72 70.281 -24.581 8.156 20.00 3.40 3VFB
+ATOM 2850 OG SER 72 69.320 -25.550 8.573 20.00 3.40 3VFB
+ATOM 2851 HG SER 72 69.241 -25.532 9.530 0.00 0.00 3VFB
+ATOM 2852 C SER 72 71.215 -23.174 6.370 20.00 3.40 3VFB
+ATOM 2853 O SER 72 72.290 -22.881 6.905 20.00 3.40 3VFB
+ATOM 2854 N ARG 73 70.529 -22.364 5.555 20.00 3.40 3VFB
+ATOM 2855 H ARG 73 71.088 -22.908 6.148 0.00 0.00 3VFB
+ATOM 2856 CA ARG 73 70.955 -21.029 5.181 20.00 3.40 3VFB
+ATOM 2857 CB ARG 73 70.272 -20.569 3.906 20.00 3.40 3VFB
+ATOM 2858 CG ARG 73 70.195 -21.535 2.746 20.00 3.40 3VFB
+ATOM 2859 CD ARG 73 71.539 -22.068 2.403 20.00 3.40 3VFB
+ATOM 2860 NE ARG 73 71.599 -22.536 1.038 20.00 3.40 3VFB
+ATOM 2861 HE ARG 73 71.848 -21.889 0.347 0.00 0.00 3VFB
+ATOM 2862 CZ ARG 73 71.339 -23.787 0.650 20.00 3.40 3VFB
+ATOM 2863 NH1 ARG 73 70.854 -24.733 1.468 20.00 3.40 3VFB
+ATOM 2864 HH11 ARG 73 70.667 -24.517 2.427 0.00 0.00 3VFB
+ATOM 2865 HH12 ARG 73 70.679 -25.654 1.119 0.00 0.00 3VFB
+ATOM 2866 NH2 ARG 73 71.539 -24.054 -0.637 20.00 3.40 3VFB
+ATOM 2867 HH21 ARG 73 71.866 -23.336 -1.252 0.00 0.00 3VFB
+ATOM 2868 HH22 ARG 73 71.363 -24.973 -0.990 0.00 0.00 3VFB
+ATOM 2869 C ARG 73 70.600 -20.039 6.278 20.00 3.40 3VFB
+ATOM 2870 O ARG 73 71.304 -19.061 6.504 20.00 3.40 3VFB
+ATOM 2871 N ASN 74 69.481 -20.274 6.969 20.00 3.40 3VFB
+ATOM 2872 H ASN 74 69.518 -19.935 6.050 0.00 0.00 3VFB
+ATOM 2873 CA ASN 74 68.960 -19.427 8.040 20.00 3.40 3VFB
+ATOM 2874 CB ASN 74 69.803 -19.715 9.260 20.00 3.40 3VFB
+ATOM 2875 CG ASN 74 69.284 -19.113 10.544 20.00 3.40 3VFB
+ATOM 2876 OD1 ASN 74 68.144 -18.665 10.674 20.00 3.40 3VFB
+ATOM 2877 ND2 ASN 74 70.125 -19.139 11.563 20.00 3.40 3VFB
+ATOM 2878 HD21 ASN 74 71.016 -19.531 11.453 0.00 0.00 3VFB
+ATOM 2879 HD22 ASN 74 69.820 -18.756 12.411 0.00 0.00 3VFB
+ATOM 2880 C ASN 74 68.905 -17.920 7.726 20.00 3.40 3VFB
+ATOM 2881 O ASN 74 69.338 -17.048 8.483 20.00 3.40 3VFB
+ATOM 2882 N LEU 75 68.328 -17.563 6.578 20.00 3.40 3VFB
+ATOM 2883 H LEU 75 68.356 -18.277 5.908 0.00 0.00 3VFB
+ATOM 2884 CA LEU 75 68.244 -16.175 6.157 20.00 3.40 3VFB
+ATOM 2885 CB LEU 75 67.723 -16.154 4.716 20.00 3.40 3VFB
+ATOM 2886 CG LEU 75 68.722 -16.094 3.532 20.00 3.40 3VFB
+ATOM 2887 CD LEU 75 70.105 -16.616 3.877 20.00 3.40 3VFB
+ATOM 2888 CD2 LEU 75 68.120 -16.896 2.415 20.00 3.40 3VFB
+ATOM 2889 C LEU 75 67.433 -15.238 7.048 20.00 3.40 3VFB
+ATOM 2890 O LEU 75 67.658 -14.023 7.040 20.00 3.40 3VFB
+ATOM 2891 N CYS 76 66.500 -15.724 7.859 20.00 3.40 3VFB
+ATOM 2892 H CYS 76 67.304 -16.212 8.135 0.00 0.00 3VFB
+ATOM 2893 CA CYS 76 65.820 -14.853 8.801 20.00 3.40 3VFB
+ATOM 2894 CB CYS 76 64.454 -15.364 9.171 20.00 3.40 3VFB
+ATOM 2895 SG CYS 76 63.318 -14.951 7.835 20.00 3.40 3VFB
+ATOM 2896 C CYS 76 66.587 -14.684 10.079 20.00 3.40 3VFB
+ATOM 2897 O CYS 76 66.235 -13.795 10.853 20.00 3.40 3VFB
+ATOM 2898 N ASN 77 67.608 -15.538 10.281 20.00 3.40 3VFB
+ATOM 2899 H ASN 77 67.713 -14.930 9.519 0.00 0.00 3VFB
+ATOM 2900 CA ASN 77 68.540 -15.474 11.397 20.00 3.40 3VFB
+ATOM 2901 CB ASN 77 69.297 -14.126 11.294 20.00 3.40 3VFB
+ATOM 2902 CG ASN 77 70.554 -13.998 12.152 20.00 3.40 3VFB
+ATOM 2903 OD1 ASN 77 71.185 -14.979 12.553 20.00 3.40 3VFB
+ATOM 2904 ND2 ASN 77 71.038 -12.793 12.442 20.00 3.40 3VFB
+ATOM 2905 HD21 ASN 77 70.588 -11.990 12.105 0.00 0.00 3VFB
+ATOM 2906 HD22 ASN 77 71.845 -12.751 12.994 0.00 0.00 3VFB
+ATOM 2907 C ASN 77 67.777 -15.630 12.690 20.00 3.40 3VFB
+ATOM 2908 O ASN 77 67.754 -14.755 13.550 20.00 3.40 3VFB
+ATOM 2909 N ILE 78 67.101 -16.778 12.809 20.00 3.40 3VFB
+ATOM 2910 H ILE 78 67.279 -17.463 12.131 0.00 0.00 3VFB
+ATOM 2911 CA ILE 78 66.217 -17.077 13.937 20.00 3.40 3VFB
+ATOM 2912 CB ILE 78 64.770 -16.469 13.586 20.00 3.40 3VFB
+ATOM 2913 CG2 ILE 78 64.066 -17.256 12.495 20.00 3.40 3VFB
+ATOM 2914 CG1 ILE 78 63.880 -16.460 14.819 20.00 3.40 3VFB
+ATOM 2915 CD ILE 78 64.001 -15.164 15.655 20.00 3.40 3VFB
+ATOM 2916 C ILE 78 66.223 -18.597 14.147 20.00 3.40 3VFB
+ATOM 2917 O ILE 78 66.329 -19.362 13.181 20.00 3.40 3VFB
+ATOM 2918 N PRO 79 66.180 -19.148 15.364 20.00 3.40 3VFB
+ATOM 2919 CD PRO 79 66.558 -18.485 16.610 20.00 3.40 3VFB
+ATOM 2920 CA PRO 79 65.892 -20.562 15.592 20.00 3.40 3VFB
+ATOM 2921 CB PRO 79 66.284 -20.797 17.036 20.00 3.40 3VFB
+ATOM 2922 CG PRO 79 66.029 -19.449 17.666 20.00 3.40 3VFB
+ATOM 2923 C PRO 79 64.442 -20.924 15.301 20.00 3.40 3VFB
+ATOM 2924 O PRO 79 63.509 -20.231 15.718 20.00 3.40 3VFB
+ATOM 2925 N CYS 80 64.231 -22.037 14.620 20.00 3.40 3VFB
+ATOM 2926 H CYS 80 64.796 -21.586 13.958 0.00 0.00 3VFB
+ATOM 2927 CA CYS 80 62.908 -22.470 14.261 20.00 3.40 3VFB
+ATOM 2928 CB CYS 80 62.967 -23.804 13.567 20.00 3.40 3VFB
+ATOM 2929 SG CYS 80 63.864 -23.818 11.992 20.00 3.40 3VFB
+ATOM 2930 C CYS 80 61.972 -22.584 15.441 20.00 3.40 3VFB
+ATOM 2931 O CYS 80 60.805 -22.228 15.309 20.00 3.40 3VFB
+ATOM 2932 N SER 81 62.400 -22.986 16.629 20.00 3.40 3VFB
+ATOM 2933 H SER 81 62.825 -22.130 16.413 0.00 0.00 3VFB
+ATOM 2934 CA SER 81 61.478 -23.078 17.748 20.00 3.40 3VFB
+ATOM 2935 CB SER 81 62.167 -23.880 18.841 20.00 3.40 3VFB
+ATOM 2936 OG SER 81 62.787 -25.022 18.238 20.00 3.40 3VFB
+ATOM 2937 HG SER 81 63.228 -25.542 18.914 0.00 0.00 3VFB
+ATOM 2938 C SER 81 60.996 -21.718 18.251 20.00 3.40 3VFB
+ATOM 2939 O SER 81 59.928 -21.632 18.863 20.00 3.40 3VFB
+ATOM 2940 N ALA 82 61.650 -20.609 17.902 20.00 3.40 3VFB
+ATOM 2941 H ALA 82 61.016 -21.265 17.543 0.00 0.00 3VFB
+ATOM 2942 CA ALA 82 61.180 -19.288 18.314 20.00 3.40 3VFB
+ATOM 2943 CB ALA 82 62.200 -18.207 18.015 20.00 3.40 3VFB
+ATOM 2944 C ALA 82 59.911 -18.938 17.541 20.00 3.40 3VFB
+ATOM 2945 O ALA 82 59.027 -18.210 18.016 20.00 3.40 3VFB
+ATOM 2946 N LEU 83 59.802 -19.501 16.338 20.00 3.40 3VFB
+ATOM 2947 H LEU 83 59.879 -20.305 16.893 0.00 0.00 3VFB
+ATOM 2948 CA LEU 83 58.633 -19.301 15.515 20.00 3.40 3VFB
+ATOM 2949 CB LEU 83 58.860 -19.729 14.069 20.00 3.40 3VFB
+ATOM 2950 CG LEU 83 59.987 -19.078 13.286 20.00 3.40 3VFB
+ATOM 2951 CD LEU 83 59.984 -19.634 11.893 20.00 3.40 3VFB
+ATOM 2952 CD2 LEU 83 59.821 -17.582 13.236 20.00 3.40 3VFB
+ATOM 2953 C LEU 83 57.469 -20.109 16.053 20.00 3.40 3VFB
+ATOM 2954 O LEU 83 56.342 -19.825 15.642 20.00 3.40 3VFB
+ATOM 2955 N LEU 84 57.636 -21.103 16.944 20.00 3.40 3VFB
+ATOM 2956 H LEU 84 58.357 -20.823 17.546 0.00 0.00 3VFB
+ATOM 2957 CA LEU 84 56.486 -21.809 17.470 20.00 3.40 3VFB
+ATOM 2958 CB LEU 84 56.907 -23.202 17.904 20.00 3.40 3VFB
+ATOM 2959 CG LEU 84 57.442 -24.189 16.878 20.00 3.40 3VFB
+ATOM 2960 CD LEU 84 57.860 -25.428 17.638 20.00 3.40 3VFB
+ATOM 2961 CD2 LEU 84 56.401 -24.578 15.841 20.00 3.40 3VFB
+ATOM 2962 C LEU 84 55.824 -21.075 18.637 20.00 3.40 3VFB
+ATOM 2963 O LEU 84 55.178 -21.695 19.481 20.00 3.40 3VFB
+ATOM 2964 N SER 85 55.896 -19.753 18.756 20.00 3.40 3VFB
+ATOM 2965 H SER 85 56.689 -19.390 18.309 0.00 0.00 3VFB
+ATOM 2966 CA SER 85 55.308 -19.045 19.878 20.00 3.40 3VFB
+ATOM 2967 CB SER 85 56.127 -17.786 20.108 20.00 3.40 3VFB
+ATOM 2968 OG SER 85 55.649 -16.877 21.093 20.00 3.40 3VFB
+ATOM 2969 HG SER 85 55.610 -17.319 21.944 0.00 0.00 3VFB
+ATOM 2970 C SER 85 53.843 -18.686 19.659 20.00 3.40 3VFB
+ATOM 2971 O SER 85 53.356 -18.623 18.534 20.00 3.40 3VFB
+ATOM 2972 N SER 86 53.134 -18.367 20.739 20.00 3.40 3VFB
+ATOM 2973 H SER 86 53.742 -18.062 21.445 0.00 0.00 3VFB
+ATOM 2974 CA SER 86 51.770 -17.860 20.683 20.00 3.40 3VFB
+ATOM 2975 CB SER 86 51.077 -18.032 22.033 20.00 3.40 3VFB
+ATOM 2976 OG SER 86 51.349 -19.280 22.680 20.00 3.40 3VFB
+ATOM 2977 HG SER 86 50.882 -19.315 23.518 0.00 0.00 3VFB
+ATOM 2978 C SER 86 51.804 -16.366 20.343 20.00 3.40 3VFB
+ATOM 2979 O SER 86 50.768 -15.777 20.030 20.00 3.40 3VFB
+ATOM 2980 N ASP 87 52.949 -15.692 20.460 20.00 3.40 3VFB
+ATOM 2981 H ASP 87 52.479 -16.344 19.899 0.00 0.00 3VFB
+ATOM 2982 CA ASP 87 53.089 -14.318 20.014 20.00 3.40 3VFB
+ATOM 2983 CB ASP 87 54.123 -13.606 20.848 20.00 3.40 3VFB
+ATOM 2984 CG ASP 87 54.516 -12.211 20.371 20.00 3.40 3VFB
+ATOM 2985 OD1 ASP 87 53.676 -11.418 19.956 20.00 3.40 3VFB
+ATOM 2986 OD2 ASP 87 55.698 -11.905 20.429 20.00 3.40 3VFB
+ATOM 2987 C ASP 87 53.572 -14.464 18.573 20.00 3.40 3VFB
+ATOM 2988 O ASP 87 54.442 -15.311 18.327 20.00 3.40 3VFB
+ATOM 2989 N ILE 88 53.050 -13.723 17.590 20.00 3.40 3VFB
+ATOM 2990 H ILE 88 53.191 -12.841 17.993 0.00 0.00 3VFB
+ATOM 2991 CA ILE 88 53.461 -13.970 16.211 20.00 3.40 3VFB
+ATOM 2992 CB ILE 88 52.250 -13.875 15.223 20.00 3.40 3VFB
+ATOM 2993 CG2 ILE 88 51.198 -14.905 15.655 20.00 3.40 3VFB
+ATOM 2994 CG1 ILE 88 51.719 -12.456 15.148 20.00 3.40 3VFB
+ATOM 2995 CD ILE 88 50.779 -12.213 13.954 20.00 3.40 3VFB
+ATOM 2996 C ILE 88 54.566 -13.055 15.696 20.00 3.40 3VFB
+ATOM 2997 O ILE 88 54.979 -13.211 14.545 20.00 3.40 3VFB
+ATOM 2998 N THR 89 55.085 -12.116 16.481 20.00 3.40 3VFB
+ATOM 2999 H THR 89 54.438 -11.861 17.172 0.00 0.00 3VFB
+ATOM 3000 CA THR 89 56.125 -11.172 16.067 20.00 3.40 3VFB
+ATOM 3001 CB THR 89 56.602 -10.470 17.345 20.00 3.40 3VFB
+ATOM 3002 OG1 THR 89 55.425 -10.089 18.079 20.00 3.40 3VFB
+ATOM 3003 HG1 THR 89 54.892 -9.496 17.545 0.00 0.00 3VFB
+ATOM 3004 CG2 THR 89 57.446 -9.241 17.059 20.00 3.40 3VFB
+ATOM 3005 C THR 89 57.301 -11.763 15.277 20.00 3.40 3VFB
+ATOM 3006 O THR 89 57.591 -11.342 14.158 20.00 3.40 3VFB
+ATOM 3007 N ALA 90 57.924 -12.814 15.794 20.00 3.40 3VFB
+ATOM 3008 H ALA 90 57.721 -11.871 15.620 0.00 0.00 3VFB
+ATOM 3009 CA ALA 90 59.058 -13.441 15.149 20.00 3.40 3VFB
+ATOM 3010 CB ALA 90 59.552 -14.585 16.025 20.00 3.40 3VFB
+ATOM 3011 C ALA 90 58.651 -13.968 13.777 20.00 3.40 3VFB
+ATOM 3012 O ALA 90 59.305 -13.695 12.761 20.00 3.40 3VFB
+ATOM 3013 N SER 91 57.498 -14.655 13.709 20.00 3.40 3VFB
+ATOM 3014 H SER 91 58.420 -14.864 13.967 0.00 0.00 3VFB
+ATOM 3015 CA SER 91 56.962 -15.161 12.459 20.00 3.40 3VFB
+ATOM 3016 CB SER 91 55.699 -15.966 12.711 20.00 3.40 3VFB
+ATOM 3017 OG SER 91 56.020 -17.300 13.082 20.00 3.40 3VFB
+ATOM 3018 HG SER 91 56.519 -17.718 12.376 0.00 0.00 3VFB
+ATOM 3019 C SER 91 56.651 -14.062 11.463 20.00 3.40 3VFB
+ATOM 3020 O SER 91 56.917 -14.258 10.272 20.00 3.40 3VFB
+ATOM 3021 N VAL 92 56.175 -12.897 11.906 20.00 3.40 3VFB
+ATOM 3022 H VAL 92 57.060 -13.317 11.890 0.00 0.00 3VFB
+ATOM 3023 CA VAL 92 55.859 -11.835 10.970 20.00 3.40 3VFB
+ATOM 3024 CB VAL 92 55.000 -10.741 11.614 20.00 3.40 3VFB
+ATOM 3025 CG1 VAL 92 54.807 -9.512 10.740 20.00 3.40 3VFB
+ATOM 3026 CG2 VAL 92 53.644 -11.357 11.833 20.00 3.40 3VFB
+ATOM 3027 C VAL 92 57.143 -11.212 10.465 20.00 3.40 3VFB
+ATOM 3028 O VAL 92 57.270 -10.985 9.260 20.00 3.40 3VFB
+ATOM 3029 N ASN 93 58.113 -10.974 11.348 20.00 3.40 3VFB
+ATOM 3030 H ASN 93 57.267 -10.500 11.206 0.00 0.00 3VFB
+ATOM 3031 CA ASN 93 59.363 -10.365 10.938 20.00 3.40 3VFB
+ATOM 3032 CB ASN 93 60.250 -10.144 12.109 20.00 3.40 3VFB
+ATOM 3033 CG ASN 93 59.757 -8.982 12.953 20.00 3.40 3VFB
+ATOM 3034 OD1 ASN 93 59.867 -9.035 14.183 20.00 3.40 3VFB
+ATOM 3035 ND2 ASN 93 59.226 -7.883 12.415 20.00 3.40 3VFB
+ATOM 3036 HD21 ASN 93 59.143 -7.805 11.442 0.00 0.00 3VFB
+ATOM 3037 HD22 ASN 93 58.931 -7.177 13.026 0.00 0.00 3VFB
+ATOM 3038 C ASN 93 60.106 -11.203 9.936 20.00 3.40 3VFB
+ATOM 3039 O ASN 93 60.606 -10.655 8.952 20.00 3.40 3VFB
+ATOM 3040 N CYS 94 60.155 -12.518 10.112 20.00 3.40 3VFB
+ATOM 3041 H CYS 94 59.227 -12.215 10.023 0.00 0.00 3VFB
+ATOM 3042 CA CYS 94 60.740 -13.359 9.094 20.00 3.40 3VFB
+ATOM 3043 CB CYS 94 60.820 -14.798 9.592 20.00 3.40 3VFB
+ATOM 3044 SG CYS 94 61.637 -15.919 8.427 20.00 3.40 3VFB
+ATOM 3045 C CYS 94 59.898 -13.277 7.830 20.00 3.40 3VFB
+ATOM 3046 O CYS 94 60.459 -13.040 6.758 20.00 3.40 3VFB
+ATOM 3047 N ALA 95 58.553 -13.365 7.868 20.00 3.40 3VFB
+ATOM 3048 H ALA 95 58.474 -14.148 8.452 0.00 0.00 3VFB
+ATOM 3049 CA ALA 95 57.733 -13.269 6.653 20.00 3.40 3VFB
+ATOM 3050 CB ALA 95 56.263 -13.347 7.032 20.00 3.40 3VFB
+ATOM 3051 C ALA 95 57.973 -11.977 5.853 20.00 3.40 3VFB
+ATOM 3052 O ALA 95 58.014 -11.945 4.615 20.00 3.40 3VFB
+ATOM 3053 N LYS 96 58.210 -10.881 6.545 20.00 3.40 3VFB
+ATOM 3054 H LYS 96 57.960 -11.661 6.008 0.00 0.00 3VFB
+ATOM 3055 CA LYS 96 58.522 -9.627 5.897 20.00 3.40 3VFB
+ATOM 3056 CB LYS 96 58.538 -8.539 6.939 20.00 3.40 3VFB
+ATOM 3057 CG LYS 96 57.164 -8.061 7.383 20.00 3.40 3VFB
+ATOM 3058 CD LYS 96 57.443 -6.969 8.396 20.00 3.40 3VFB
+ATOM 3059 CE LYS 96 56.187 -6.241 8.799 20.00 3.40 3VFB
+ATOM 3060 NZ LYS 96 56.475 -5.297 9.874 20.00 3.40 3VFB
+ATOM 3061 HZ1 LYS 96 57.180 -4.605 9.549 0.00 0.00 3VFB
+ATOM 3062 HZ2 LYS 96 56.849 -5.812 10.697 0.00 0.00 3VFB
+ATOM 3063 HZ3 LYS 96 55.601 -4.801 10.143 0.00 0.00 3VFB
+ATOM 3064 C LYS 96 59.863 -9.706 5.173 20.00 3.40 3VFB
+ATOM 3065 O LYS 96 60.003 -9.106 4.103 20.00 3.40 3VFB
+ATOM 3066 N LYS 97 60.845 -10.473 5.683 20.00 3.40 3VFB
+ATOM 3067 H LYS 97 60.276 -9.711 5.447 0.00 0.00 3VFB
+ATOM 3068 CA LYS 97 62.121 -10.678 4.989 20.00 3.40 3VFB
+ATOM 3069 CB LYS 97 63.184 -11.451 5.795 20.00 3.40 3VFB
+ATOM 3070 CG LYS 97 63.776 -10.513 6.827 20.00 3.40 3VFB
+ATOM 3071 CD LYS 97 64.980 -11.035 7.599 20.00 3.40 3VFB
+ATOM 3072 CE LYS 97 66.221 -11.091 6.721 20.00 3.40 3VFB
+ATOM 3073 NZ LYS 97 67.401 -11.413 7.519 20.00 3.40 3VFB
+ATOM 3074 HZ1 LYS 97 67.270 -12.338 7.975 0.00 0.00 3VFB
+ATOM 3075 HZ2 LYS 97 67.537 -10.683 8.247 0.00 0.00 3VFB
+ATOM 3076 HZ3 LYS 97 68.238 -11.446 6.902 0.00 0.00 3VFB
+ATOM 3077 C LYS 97 61.904 -11.492 3.744 20.00 3.40 3VFB
+ATOM 3078 O LYS 97 62.508 -11.187 2.718 20.00 3.40 3VFB
+ATOM 3079 N ILE 98 61.053 -12.525 3.830 20.00 3.40 3VFB
+ATOM 3080 H ILE 98 60.867 -11.566 3.755 0.00 0.00 3VFB
+ATOM 3081 CA ILE 98 60.762 -13.406 2.721 20.00 3.40 3VFB
+ATOM 3082 CB ILE 98 59.864 -14.557 3.269 20.00 3.40 3VFB
+ATOM 3083 CG2 ILE 98 59.343 -15.405 2.129 20.00 3.40 3VFB
+ATOM 3084 CG1 ILE 98 60.651 -15.435 4.235 20.00 3.40 3VFB
+ATOM 3085 CD ILE 98 59.821 -16.511 4.977 20.00 3.40 3VFB
+ATOM 3086 C ILE 98 60.091 -12.616 1.597 20.00 3.40 3VFB
+ATOM 3087 O ILE 98 60.410 -12.806 0.418 20.00 3.40 3VFB
+ATOM 3088 N VAL 99 59.144 -11.723 1.917 20.00 3.40 3VFB
+ATOM 3089 H VAL 99 58.652 -12.215 2.607 0.00 0.00 3VFB
+ATOM 3090 CA VAL 99 58.418 -10.990 0.888 20.00 3.40 3VFB
+ATOM 3091 CB VAL 99 56.953 -10.792 1.383 20.00 3.40 3VFB
+ATOM 3092 CG1 VAL 99 56.106 -10.014 0.353 20.00 3.40 3VFB
+ATOM 3093 CG2 VAL 99 56.346 -12.186 1.612 20.00 3.40 3VFB
+ATOM 3094 C VAL 99 59.124 -9.674 0.585 20.00 3.40 3VFB
+ATOM 3095 O VAL 99 58.876 -8.637 1.212 20.00 3.40 3VFB
+ATOM 3096 N SER 100 60.017 -9.750 -0.404 20.00 3.40 3VFB
+ATOM 3097 H SER 100 59.386 -10.093 -1.071 0.00 0.00 3VFB
+ATOM 3098 CA SER 100 60.864 -8.616 -0.722 20.00 3.40 3VFB
+ATOM 3099 CB SER 100 62.247 -9.126 -1.203 20.00 3.40 3VFB
+ATOM 3100 OG SER 100 62.211 -9.866 -2.433 20.00 3.40 3VFB
+ATOM 3101 HG SER 100 61.860 -9.309 -3.132 0.00 0.00 3VFB
+ATOM 3102 C SER 100 60.223 -7.731 -1.774 20.00 3.40 3VFB
+ATOM 3103 O SER 100 60.640 -6.591 -1.986 20.00 3.40 3VFB
+ATOM 3104 N ASP 101 59.210 -8.219 -2.470 20.00 3.40 3VFB
+ATOM 3105 H ASP 101 59.442 -7.822 -1.604 0.00 0.00 3VFB
+ATOM 3106 CA ASP 101 58.530 -7.431 -3.464 20.00 3.40 3VFB
+ATOM 3107 CB ASP 101 59.284 -7.553 -4.797 20.00 3.40 3VFB
+ATOM 3108 CG ASP 101 59.455 -8.914 -5.440 20.00 3.40 3VFB
+ATOM 3109 OD1 ASP 101 58.704 -9.833 -5.157 20.00 3.40 3VFB
+ATOM 3110 OD2 ASP 101 60.347 -9.051 -6.266 20.00 3.40 3VFB
+ATOM 3111 C ASP 101 57.093 -7.892 -3.596 20.00 3.40 3VFB
+ATOM 3112 O ASP 101 56.696 -8.867 -2.949 20.00 3.40 3VFB
+ATOM 3113 N GLY 102 56.355 -7.268 -4.513 20.00 3.40 3VFB
+ATOM 3114 H GLY 102 57.005 -7.395 -5.235 0.00 0.00 3VFB
+ATOM 3115 CA GLY 102 54.946 -7.513 -4.755 20.00 3.40 3VFB
+ATOM 3116 C GLY 102 54.644 -8.871 -5.341 20.00 3.40 3VFB
+ATOM 3117 O GLY 102 53.506 -9.130 -5.729 20.00 3.40 3VFB
+ATOM 3118 N ASN 103 55.596 -9.777 -5.505 20.00 3.40 3VFB
+ATOM 3119 H ASN 103 55.553 -9.555 -4.551 0.00 0.00 3VFB
+ATOM 3120 CA ASN 103 55.295 -11.128 -5.952 20.00 3.40 3VFB
+ATOM 3121 CB ASN 103 55.947 -11.372 -7.306 20.00 3.40 3VFB
+ATOM 3122 CG ASN 103 55.280 -10.524 -8.386 20.00 3.40 3VFB
+ATOM 3123 OD1 ASN 103 55.518 -9.317 -8.525 20.00 3.40 3VFB
+ATOM 3124 ND2 ASN 103 54.357 -11.048 -9.181 20.00 3.40 3VFB
+ATOM 3125 HD21 ASN 103 54.098 -11.987 -9.078 0.00 0.00 3VFB
+ATOM 3126 HD22 ASN 103 53.959 -10.463 -9.858 0.00 0.00 3VFB
+ATOM 3127 C ASN 103 55.773 -12.162 -4.942 20.00 3.40 3VFB
+ATOM 3128 O ASN 103 55.651 -13.376 -5.142 20.00 3.40 3VFB
+ATOM 3129 N GLY 104 56.178 -11.693 -3.765 20.00 3.40 3VFB
+ATOM 3130 H GLY 104 55.706 -10.880 -3.487 0.00 0.00 3VFB
+ATOM 3131 CA GLY 104 56.797 -12.546 -2.773 20.00 3.40 3VFB
+ATOM 3132 C GLY 104 55.871 -13.511 -2.058 20.00 3.40 3VFB
+ATOM 3133 O GLY 104 56.389 -14.459 -1.454 20.00 3.40 3VFB
+ATOM 3134 N MET 105 54.531 -13.350 -2.068 20.00 3.40 3VFB
+ATOM 3135 H MET 105 54.465 -13.267 -3.042 0.00 0.00 3VFB
+ATOM 3136 CA MET 105 53.687 -14.317 -1.355 20.00 3.40 3VFB
+ATOM 3137 CB MET 105 52.291 -13.760 -1.169 20.00 3.40 3VFB
+ATOM 3138 CG MET 105 52.296 -12.861 0.062 20.00 3.40 3VFB
+ATOM 3139 SD MET 105 50.649 -12.563 0.754 20.00 3.40 3VFB
+ATOM 3140 CE MET 105 50.602 -14.036 1.750 20.00 3.40 3VFB
+ATOM 3141 C MET 105 53.598 -15.696 -1.985 20.00 3.40 3VFB
+ATOM 3142 O MET 105 53.123 -16.664 -1.378 20.00 3.40 3VFB
+ATOM 3143 N ASN 106 54.151 -15.805 -3.195 20.00 3.40 3VFB
+ATOM 3144 H ASN 106 54.231 -14.969 -3.699 0.00 0.00 3VFB
+ATOM 3145 CA ASN 106 54.347 -17.086 -3.869 20.00 3.40 3VFB
+ATOM 3146 CB ASN 106 54.926 -16.864 -5.249 20.00 3.40 3VFB
+ATOM 3147 CG ASN 106 53.933 -16.322 -6.258 20.00 3.40 3VFB
+ATOM 3148 OD1 ASN 106 52.860 -16.873 -6.489 20.00 3.40 3VFB
+ATOM 3149 ND2 ASN 106 54.225 -15.214 -6.914 20.00 3.40 3VFB
+ATOM 3150 HD21 ASN 106 55.074 -14.754 -6.746 0.00 0.00 3VFB
+ATOM 3151 HD22 ASN 106 53.567 -14.885 -7.560 0.00 0.00 3VFB
+ATOM 3152 C ASN 106 55.284 -18.007 -3.095 20.00 3.40 3VFB
+ATOM 3153 O ASN 106 55.391 -19.196 -3.379 20.00 3.40 3VFB
+ATOM 3154 N ALA 107 56.011 -17.470 -2.110 20.00 3.40 3VFB
+ATOM 3155 H ALA 107 55.289 -16.885 -1.798 0.00 0.00 3VFB
+ATOM 3156 CA ALA 107 56.770 -18.252 -1.159 20.00 3.40 3VFB
+ATOM 3157 CB ALA 107 57.391 -17.313 -0.157 20.00 3.40 3VFB
+ATOM 3158 C ALA 107 55.927 -19.289 -0.396 20.00 3.40 3VFB
+ATOM 3159 O ALA 107 56.457 -20.242 0.200 20.00 3.40 3VFB
+ATOM 3160 N TRP 108 54.607 -19.080 -0.306 20.00 3.40 3VFB
+ATOM 3161 H TRP 108 55.486 -19.385 -0.613 0.00 0.00 3VFB
+ATOM 3162 CA TRP 108 53.693 -20.016 0.320 20.00 3.40 3VFB
+ATOM 3163 CB TRP 108 52.761 -19.281 1.318 20.00 3.40 3VFB
+ATOM 3164 CG TRP 108 53.559 -18.738 2.508 20.00 3.40 3VFB
+ATOM 3165 CD2 TRP 108 54.110 -17.473 2.678 20.00 3.40 3VFB
+ATOM 3166 CE2 TRP 108 54.806 -17.621 3.872 20.00 3.40 3VFB
+ATOM 3167 CE3 TRP 108 54.145 -16.255 2.033 20.00 3.40 3VFB
+ATOM 3168 CD TRP 108 53.886 -19.576 3.541 20.00 3.40 3VFB
+ATOM 3169 NE1 TRP 108 54.646 -18.865 4.341 20.00 3.40 3VFB
+ATOM 3170 HE1 TRP 108 55.042 -19.199 5.169 0.00 0.00 3VFB
+ATOM 3171 CZ2 TRP 108 55.535 -16.592 4.431 20.00 3.40 3VFB
+ATOM 3172 CZ3 TRP 108 54.870 -15.215 2.595 20.00 3.40 3VFB
+ATOM 3173 CH2 TRP 108 55.557 -15.378 3.776 20.00 3.40 3VFB
+ATOM 3174 C TRP 108 52.902 -20.650 -0.806 20.00 3.40 3VFB
+ATOM 3175 O TRP 108 52.082 -20.006 -1.465 20.00 3.40 3VFB
+ATOM 3176 N VAL 109 53.141 -21.938 -1.046 20.00 3.40 3VFB
+ATOM 3177 H VAL 109 53.008 -22.134 -0.095 0.00 0.00 3VFB
+ATOM 3178 CA VAL 109 52.430 -22.717 -2.060 20.00 3.40 3VFB
+ATOM 3179 CB VAL 109 52.939 -24.208 -2.087 20.00 3.40 3VFB
+ATOM 3180 CG1 VAL 109 52.274 -24.978 -3.221 20.00 3.40 3VFB
+ATOM 3181 CG2 VAL 109 54.430 -24.246 -2.351 20.00 3.40 3VFB
+ATOM 3182 C VAL 109 50.920 -22.692 -1.787 20.00 3.40 3VFB
+ATOM 3183 O VAL 109 50.142 -22.478 -2.718 20.00 3.40 3VFB
+ATOM 3184 N ALA 110 50.455 -22.863 -0.547 20.00 3.40 3VFB
+ATOM 3185 H ALA 110 51.095 -23.010 0.180 0.00 0.00 3VFB
+ATOM 3186 CA ALA 110 49.025 -22.804 -0.260 20.00 3.40 3VFB
+ATOM 3187 CB ALA 110 48.731 -23.030 1.223 20.00 3.40 3VFB
+ATOM 3188 C ALA 110 48.399 -21.464 -0.644 20.00 3.40 3VFB
+ATOM 3189 O ALA 110 47.291 -21.466 -1.176 20.00 3.40 3VFB
+ATOM 3190 N TRP 111 49.061 -20.311 -0.440 20.00 3.40 3VFB
+ATOM 3191 H TRP 111 50.019 -20.403 -0.257 0.00 0.00 3VFB
+ATOM 3192 CA TRP 111 48.514 -19.015 -0.846 20.00 3.40 3VFB
+ATOM 3193 CB TRP 111 49.429 -17.812 -0.393 20.00 3.40 3VFB
+ATOM 3194 CG TRP 111 48.983 -16.457 -0.973 20.00 3.40 3VFB
+ATOM 3195 CD2 TRP 111 49.375 -15.892 -2.174 20.00 3.40 3VFB
+ATOM 3196 CE2 TRP 111 48.578 -14.754 -2.216 20.00 3.40 3VFB
+ATOM 3197 CE3 TRP 111 50.265 -16.162 -3.209 20.00 3.40 3VFB
+ATOM 3198 CD TRP 111 48.028 -15.696 -0.331 20.00 3.40 3VFB
+ATOM 3199 NE1 TRP 111 47.805 -14.681 -1.119 20.00 3.40 3VFB
+ATOM 3200 HE1 TRP 111 47.165 -13.966 -0.937 0.00 0.00 3VFB
+ATOM 3201 CZ2 TRP 111 48.652 -13.876 -3.280 20.00 3.40 3VFB
+ATOM 3202 CZ3 TRP 111 50.338 -15.275 -4.271 20.00 3.40 3VFB
+ATOM 3203 CH2 TRP 111 49.537 -14.142 -4.307 20.00 3.40 3VFB
+ATOM 3204 C TRP 111 48.379 -18.974 -2.374 20.00 3.40 3VFB
+ATOM 3205 O TRP 111 47.346 -18.526 -2.890 20.00 3.40 3VFB
+ATOM 3206 N ARG 112 49.398 -19.414 -3.122 20.00 3.40 3VFB
+ATOM 3207 H ARG 112 49.561 -18.608 -2.589 0.00 0.00 3VFB
+ATOM 3208 CA ARG 112 49.351 -19.330 -4.563 20.00 3.40 3VFB
+ATOM 3209 CB ARG 112 50.704 -19.736 -5.125 20.00 3.40 3VFB
+ATOM 3210 CG ARG 112 50.751 -19.576 -6.645 20.00 3.40 3VFB
+ATOM 3211 CD ARG 112 51.816 -20.480 -7.235 20.00 3.40 3VFB
+ATOM 3212 NE ARG 112 53.159 -20.128 -6.787 20.00 3.40 3VFB
+ATOM 3213 HE ARG 112 53.524 -19.260 -7.056 0.00 0.00 3VFB
+ATOM 3214 CZ ARG 112 53.918 -20.926 -6.030 20.00 3.40 3VFB
+ATOM 3215 NH1 ARG 112 53.476 -22.091 -5.545 20.00 3.40 3VFB
+ATOM 3216 HH11 ARG 112 52.545 -22.395 -5.745 0.00 0.00 3VFB
+ATOM 3217 HH12 ARG 112 54.077 -22.659 -4.982 0.00 0.00 3VFB
+ATOM 3218 NH2 ARG 112 55.137 -20.510 -5.727 20.00 3.40 3VFB
+ATOM 3219 HH21 ARG 112 55.461 -19.626 -6.062 0.00 0.00 3VFB
+ATOM 3220 HH22 ARG 112 55.734 -21.080 -5.163 0.00 0.00 3VFB
+ATOM 3221 C ARG 112 48.252 -20.217 -5.139 20.00 3.40 3VFB
+ATOM 3222 O ARG 112 47.492 -19.823 -6.035 20.00 3.40 3VFB
+ATOM 3223 N ASN 113 48.115 -21.424 -4.612 20.00 3.40 3VFB
+ATOM 3224 H ASN 113 48.987 -21.330 -5.049 0.00 0.00 3VFB
+ATOM 3225 CA ASN 113 47.126 -22.342 -5.152 20.00 3.40 3VFB
+ATOM 3226 CB ASN 113 47.607 -23.798 -4.991 20.00 3.40 3VFB
+ATOM 3227 CG ASN 113 48.806 -24.167 -5.870 20.00 3.40 3VFB
+ATOM 3228 OD1 ASN 113 49.661 -24.966 -5.497 20.00 3.40 3VFB
+ATOM 3229 ND2 ASN 113 49.025 -23.622 -7.051 20.00 3.40 3VFB
+ATOM 3230 HD21 ASN 113 48.406 -22.948 -7.402 0.00 0.00 3VFB
+ATOM 3231 HD22 ASN 113 49.817 -23.917 -7.545 0.00 0.00 3VFB
+ATOM 3232 C ASN 113 45.740 -22.219 -4.551 20.00 3.40 3VFB
+ATOM 3233 O ASN 113 44.768 -22.590 -5.210 20.00 3.40 3VFB
+ATOM 3234 N ARG 114 45.615 -21.731 -3.317 20.00 3.40 3VFB
+ATOM 3235 H ARG 114 45.690 -22.163 -4.193 0.00 0.00 3VFB
+ATOM 3236 CA ARG 114 44.318 -21.628 -2.665 20.00 3.40 3VFB
+ATOM 3237 CB ARG 114 44.319 -22.500 -1.390 20.00 3.40 3VFB
+ATOM 3238 CG ARG 114 44.842 -23.923 -1.634 20.00 3.40 3VFB
+ATOM 3239 CD ARG 114 44.311 -24.983 -0.673 20.00 3.40 3VFB
+ATOM 3240 NE ARG 114 42.957 -25.433 -1.006 20.00 3.40 3VFB
+ATOM 3241 HE ARG 114 42.478 -24.992 -1.739 0.00 0.00 3VFB
+ATOM 3242 CZ ARG 114 42.345 -26.437 -0.336 20.00 3.40 3VFB
+ATOM 3243 NH1 ARG 114 42.938 -27.063 0.689 20.00 3.40 3VFB
+ATOM 3244 HH11 ARG 114 43.856 -26.791 0.977 0.00 0.00 3VFB
+ATOM 3245 HH12 ARG 114 42.462 -27.802 1.166 0.00 0.00 3VFB
+ATOM 3246 NH2 ARG 114 41.107 -26.822 -0.674 20.00 3.40 3VFB
+ATOM 3247 HH21 ARG 114 40.629 -26.367 -1.425 0.00 0.00 3VFB
+ATOM 3248 HH22 ARG 114 40.661 -27.565 -0.175 0.00 0.00 3VFB
+ATOM 3249 C ARG 114 43.825 -20.226 -2.313 20.00 3.40 3VFB
+ATOM 3250 O ARG 114 42.619 -20.051 -2.106 20.00 3.40 3VFB
+ATOM 3251 N CYS 115 44.659 -19.192 -2.262 20.00 3.40 3VFB
+ATOM 3252 H CYS 115 44.044 -19.954 -2.301 0.00 0.00 3VFB
+ATOM 3253 CA CYS 115 44.156 -17.865 -1.929 20.00 3.40 3VFB
+ATOM 3254 CB CYS 115 44.979 -17.269 -0.797 20.00 3.40 3VFB
+ATOM 3255 SG CYS 115 44.954 -18.283 0.702 20.00 3.40 3VFB
+ATOM 3256 C CYS 115 44.185 -16.910 -3.098 20.00 3.40 3VFB
+ATOM 3257 O CYS 115 43.254 -16.129 -3.300 20.00 3.40 3VFB
+ATOM 3258 N LYS 116 45.245 -16.958 -3.901 20.00 3.40 3VFB
+ATOM 3259 H LYS 116 45.326 -17.922 -4.055 0.00 0.00 3VFB
+ATOM 3260 CA LYS 116 45.438 -16.031 -4.997 20.00 3.40 3VFB
+ATOM 3261 CB LYS 116 46.795 -16.325 -5.659 20.00 3.40 3VFB
+ATOM 3262 CG LYS 116 47.074 -15.350 -6.778 20.00 3.40 3VFB
+ATOM 3263 CD LYS 116 48.343 -15.704 -7.536 20.00 3.40 3VFB
+ATOM 3264 CE LYS 116 48.638 -14.564 -8.496 20.00 3.40 3VFB
+ATOM 3265 NZ LYS 116 49.651 -14.972 -9.461 20.00 3.40 3VFB
+ATOM 3266 HZ1 LYS 116 49.306 -15.792 -10.000 0.00 0.00 3VFB
+ATOM 3267 HZ2 LYS 116 50.524 -15.230 -8.959 0.00 0.00 3VFB
+ATOM 3268 HZ3 LYS 116 49.846 -14.185 -10.113 0.00 0.00 3VFB
+ATOM 3269 C LYS 116 44.300 -16.207 -5.993 20.00 3.40 3VFB
+ATOM 3270 O LYS 116 44.003 -17.319 -6.420 20.00 3.40 3VFB
+ATOM 3271 N GLY 117 43.607 -15.107 -6.289 20.00 3.40 3VFB
+ATOM 3272 H GLY 117 43.982 -14.255 -5.983 0.00 0.00 3VFB
+ATOM 3273 CA GLY 117 42.497 -15.118 -7.224 20.00 3.40 3VFB
+ATOM 3274 C GLY 117 41.137 -15.318 -6.553 20.00 3.40 3VFB
+ATOM 3275 O GLY 117 40.118 -15.301 -7.264 20.00 3.40 3VFB
+ATOM 3276 N THR 118 41.063 -15.479 -5.232 20.00 3.40 3VFB
+ATOM 3277 H THR 118 41.146 -15.663 -6.191 0.00 0.00 3VFB
+ATOM 3278 CA THR 118 39.788 -15.656 -4.568 20.00 3.40 3VFB
+ATOM 3279 CB THR 118 39.839 -16.910 -3.642 20.00 3.40 3VFB
+ATOM 3280 OG1 THR 118 40.677 -16.616 -2.532 20.00 3.40 3VFB
+ATOM 3281 HG1 THR 118 41.559 -16.403 -2.844 0.00 0.00 3VFB
+ATOM 3282 CG2 THR 118 40.372 -18.134 -4.356 20.00 3.40 3VFB
+ATOM 3283 C THR 118 39.534 -14.369 -3.771 20.00 3.40 3VFB
+ATOM 3284 O THR 118 40.436 -13.507 -3.648 20.00 3.40 3VFB
+ATOM 3285 N ASP 119 38.359 -14.214 -3.158 20.00 3.40 3VFB
+ATOM 3286 H ASP 119 38.610 -14.101 -4.098 0.00 0.00 3VFB
+ATOM 3287 CA ASP 119 38.043 -13.063 -2.354 20.00 3.40 3VFB
+ATOM 3288 CB ASP 119 36.522 -12.914 -2.307 20.00 3.40 3VFB
+ATOM 3289 CG ASP 119 36.014 -11.670 -1.540 20.00 3.40 3VFB
+ATOM 3290 OD1 ASP 119 36.713 -10.659 -1.387 20.00 3.40 3VFB
+ATOM 3291 OD2 ASP 119 34.875 -11.725 -1.084 20.00 3.40 3VFB
+ATOM 3292 C ASP 119 38.634 -13.221 -0.953 20.00 3.40 3VFB
+ATOM 3293 O ASP 119 37.955 -13.527 0.039 20.00 3.40 3VFB
+ATOM 3294 N VAL 120 39.953 -12.975 -0.845 20.00 3.40 3VFB
+ATOM 3295 H VAL 120 39.018 -13.262 -0.908 0.00 0.00 3VFB
+ATOM 3296 CA VAL 120 40.659 -13.058 0.433 20.00 3.40 3VFB
+ATOM 3297 CB VAL 120 42.206 -12.864 0.195 20.00 3.40 3VFB
+ATOM 3298 CG1 VAL 120 42.686 -14.050 -0.665 20.00 3.40 3VFB
+ATOM 3299 CG2 VAL 120 42.542 -11.499 -0.440 20.00 3.40 3VFB
+ATOM 3300 C VAL 120 40.151 -12.057 1.493 20.00 3.40 3VFB
+ATOM 3301 O VAL 120 40.237 -12.326 2.693 20.00 3.40 3VFB
+ATOM 3302 N GLN 121 39.642 -10.878 1.087 20.00 3.40 3VFB
+ATOM 3303 H GLN 121 39.499 -10.849 0.118 0.00 0.00 3VFB
+ATOM 3304 CA GLN 121 38.958 -9.933 1.950 20.00 3.40 3VFB
+ATOM 3305 CB GLN 121 38.405 -8.788 1.104 20.00 3.40 3VFB
+ATOM 3306 CG GLN 121 37.943 -7.575 1.917 20.00 3.40 3VFB
+ATOM 3307 CD GLN 121 37.149 -6.618 1.061 20.00 3.40 3VFB
+ATOM 3308 OE1 GLN 121 35.938 -6.740 0.878 20.00 3.40 3VFB
+ATOM 3309 NE2 GLN 121 37.809 -5.618 0.504 20.00 3.40 3VFB
+ATOM 3310 HE21 GLN 121 38.773 -5.523 0.655 0.00 0.00 3VFB
+ATOM 3311 HE22 GLN 121 37.299 -4.994 -0.052 0.00 0.00 3VFB
+ATOM 3312 C GLN 121 37.810 -10.585 2.742 20.00 3.40 3VFB
+ATOM 3313 O GLN 121 37.530 -10.114 3.853 20.00 3.40 3VFB
+ATOM 3314 N ALA 122 37.140 -11.644 2.240 20.00 3.40 3VFB
+ATOM 3315 H ALA 122 37.020 -11.479 1.281 0.00 0.00 3VFB
+ATOM 3316 CA ALA 122 36.118 -12.364 2.989 20.00 3.40 3VFB
+ATOM 3317 CB ALA 122 35.649 -13.578 2.207 20.00 3.40 3VFB
+ATOM 3318 C ALA 122 36.636 -12.829 4.361 20.00 3.40 3VFB
+ATOM 3319 O ALA 122 35.884 -12.813 5.342 20.00 3.40 3VFB
+ATOM 3320 N TRP 123 37.938 -13.140 4.484 20.00 3.40 3VFB
+ATOM 3321 H TRP 123 37.481 -13.796 3.918 0.00 0.00 3VFB
+ATOM 3322 CA TRP 123 38.497 -13.546 5.756 20.00 3.40 3VFB
+ATOM 3323 CB TRP 123 39.920 -14.102 5.588 20.00 3.40 3VFB
+ATOM 3324 CG TRP 123 39.947 -15.456 4.896 20.00 3.40 3VFB
+ATOM 3325 CD2 TRP 123 39.647 -16.672 5.454 20.00 3.40 3VFB
+ATOM 3326 CE2 TRP 123 39.747 -17.513 4.352 20.00 3.40 3VFB
+ATOM 3327 CE3 TRP 123 39.308 -17.180 6.695 20.00 3.40 3VFB
+ATOM 3328 CD TRP 123 40.219 -15.535 3.566 20.00 3.40 3VFB
+ATOM 3329 NE1 TRP 123 40.085 -16.805 3.261 20.00 3.40 3VFB
+ATOM 3330 HE1 TRP 123 40.213 -17.181 2.369 0.00 0.00 3VFB
+ATOM 3331 CZ2 TRP 123 39.507 -18.878 4.461 20.00 3.40 3VFB
+ATOM 3332 CZ3 TRP 123 39.062 -18.541 6.807 20.00 3.40 3VFB
+ATOM 3333 CH2 TRP 123 39.156 -19.387 5.705 20.00 3.40 3VFB
+ATOM 3334 C TRP 123 38.546 -12.435 6.789 20.00 3.40 3VFB
+ATOM 3335 O TRP 123 38.719 -12.745 7.962 20.00 3.40 3VFB
+ATOM 3336 N ILE 124 38.447 -11.150 6.448 20.00 3.40 3VFB
+ATOM 3337 H ILE 124 38.567 -10.921 5.503 0.00 0.00 3VFB
+ATOM 3338 CA ILE 124 38.528 -10.110 7.466 20.00 3.40 3VFB
+ATOM 3339 CB ILE 124 39.802 -9.189 7.186 20.00 3.40 3VFB
+ATOM 3340 CG2 ILE 124 41.026 -10.030 7.460 20.00 3.40 3VFB
+ATOM 3341 CG1 ILE 124 39.968 -8.704 5.767 20.00 3.40 3VFB
+ATOM 3342 CD ILE 124 39.359 -7.336 5.469 20.00 3.40 3VFB
+ATOM 3343 C ILE 124 37.262 -9.271 7.592 20.00 3.40 3VFB
+ATOM 3344 O ILE 124 37.152 -8.429 8.495 20.00 3.40 3VFB
+ATOM 3345 N ARG 125 36.288 -9.428 6.697 20.00 3.40 3VFB
+ATOM 3346 H ARG 125 36.238 -10.404 6.772 0.00 0.00 3VFB
+ATOM 3347 CA ARG 125 35.069 -8.629 6.757 20.00 3.40 3VFB
+ATOM 3348 CB ARG 125 34.188 -8.906 5.536 20.00 3.40 3VFB
+ATOM 3349 CG ARG 125 34.855 -8.361 4.247 20.00 3.40 3VFB
+ATOM 3350 CD ARG 125 33.831 -7.962 3.218 20.00 3.40 3VFB
+ATOM 3351 NE ARG 125 33.190 -9.124 2.634 20.00 3.40 3VFB
+ATOM 3352 HE ARG 125 32.318 -9.394 2.988 0.00 0.00 3VFB
+ATOM 3353 CZ ARG 125 33.718 -9.850 1.641 20.00 3.40 3VFB
+ATOM 3354 NH1 ARG 125 34.807 -9.477 0.989 20.00 3.40 3VFB
+ATOM 3355 HH11 ARG 125 35.268 -8.624 1.232 0.00 0.00 3VFB
+ATOM 3356 HH12 ARG 125 35.169 -10.049 0.253 0.00 0.00 3VFB
+ATOM 3357 NH2 ARG 125 33.091 -10.943 1.218 20.00 3.40 3VFB
+ATOM 3358 HH21 ARG 125 32.228 -11.220 1.641 0.00 0.00 3VFB
+ATOM 3359 HH22 ARG 125 33.482 -11.488 0.476 0.00 0.00 3VFB
+ATOM 3360 C ARG 125 34.303 -8.956 8.036 20.00 3.40 3VFB
+ATOM 3361 O ARG 125 34.173 -10.124 8.438 20.00 3.40 3VFB
+ATOM 3362 N GLY 126 33.858 -7.931 8.758 20.00 3.40 3VFB
+ATOM 3363 H GLY 126 34.572 -8.549 8.494 0.00 0.00 3VFB
+ATOM 3364 CA GLY 126 33.159 -8.123 10.020 20.00 3.40 3VFB
+ATOM 3365 C GLY 126 34.129 -8.207 11.217 20.00 3.40 3VFB
+ATOM 3366 O GLY 126 33.668 -8.420 12.344 20.00 3.40 3VFB
+ATOM 3367 N CYS 127 35.462 -8.137 11.033 20.00 3.40 3VFB
+ATOM 3368 H CYS 127 35.454 -7.415 10.370 0.00 0.00 3VFB
+ATOM 3369 CA CYS 127 36.426 -8.115 12.119 20.00 3.40 3VFB
+ATOM 3370 CB CYS 127 37.744 -8.681 11.693 20.00 3.40 3VFB
+ATOM 3371 SG CYS 127 37.655 -10.399 11.155 20.00 3.40 3VFB
+ATOM 3372 C CYS 127 36.630 -6.659 12.485 20.00 3.40 3VFB
+ATOM 3373 O CYS 127 36.584 -5.778 11.626 20.00 3.40 3VFB
+ATOM 3374 N ARG 128 36.874 -6.396 13.759 20.00 3.40 3VFB
+ATOM 3375 H ARG 128 36.533 -6.534 12.851 0.00 0.00 3VFB
+ATOM 3376 CA ARG 128 37.030 -5.048 14.279 20.00 3.40 3VFB
+ATOM 3377 CB ARG 128 36.764 -5.058 15.786 20.00 3.40 3VFB
+ATOM 3378 CG ARG 128 36.612 -3.683 16.431 20.00 3.40 3VFB
+ATOM 3379 CD ARG 128 36.604 -3.805 17.958 20.00 3.40 3VFB
+ATOM 3380 NE ARG 128 37.895 -4.275 18.448 20.00 3.40 3VFB
+ATOM 3381 HE ARG 128 38.708 -3.943 18.015 0.00 0.00 3VFB
+ATOM 3382 CZ ARG 128 38.020 -5.142 19.465 20.00 3.40 3VFB
+ATOM 3383 NH1 ARG 128 36.954 -5.613 20.120 20.00 3.40 3VFB
+ATOM 3384 HH11 ARG 128 36.035 -5.320 19.856 0.00 0.00 3VFB
+ATOM 3385 HH12 ARG 128 37.075 -6.258 20.874 0.00 0.00 3VFB
+ATOM 3386 NH2 ARG 128 39.238 -5.540 19.843 20.00 3.40 3VFB
+ATOM 3387 HH21 ARG 128 40.047 -5.192 19.369 0.00 0.00 3VFB
+ATOM 3388 HH22 ARG 128 39.341 -6.186 20.600 0.00 0.00 3VFB
+ATOM 3389 C ARG 128 38.457 -4.628 13.980 20.00 3.40 3VFB
+ATOM 3390 O ARG 128 39.424 -5.181 14.519 20.00 3.40 3VFB
+ATOM 3391 N LEU 129 38.492 -3.758 12.977 20.00 3.40 3VFB
+ATOM 3392 H LEU 129 38.551 -4.704 13.226 0.00 0.00 3VFB
+ATOM 3393 CA LEU 129 39.649 -3.082 12.400 20.00 3.40 3VFB
+ATOM 3394 CB LEU 129 40.804 -4.087 12.071 20.00 3.40 3VFB
+ATOM 3395 CG LEU 129 40.554 -5.439 11.385 20.00 3.40 3VFB
+ATOM 3396 CD LEU 129 40.520 -5.331 9.872 20.00 3.40 3VFB
+ATOM 3397 CD2 LEU 129 41.677 -6.354 11.766 20.00 3.40 3VFB
+ATOM 3398 C LEU 129 39.135 -2.408 11.098 20.00 3.40 3VFB
+ATOM 3399 O LEU 129 39.828 -1.549 10.545 20.00 3.40 3VFB
+END
diff --git a/globh.psf b/globh.psf
new file mode 100644
index 0000000..c043966
--- /dev/null
+++ b/globh.psf
@@ -0,0 +1,7551 @@
+PSF
+
+ 6 !NTITLE
+ REMARKS FILENAME="globh.psf"
+ REMARKS - parameter file PARAM19 -
+ REMARKS PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
+ REMARKS TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
+ REMARKS JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
+ REMARKS DATE:14-Jun-96 15:16:44 created by user: grubi
+
+ 3399 !NATOM
+ 1 1VFB 1 ASP N NH1 -0.350000 14.0067 0
+ 2 1VFB 1 ASP H H 0.250000 1.00800 0
+ 3 1VFB 1 ASP CA CH1E 0.100000 13.0190 0
+ 4 1VFB 1 ASP CB CH2E -0.160000 14.0270 0
+ 5 1VFB 1 ASP CG C 0.360000 12.0110 0
+ 6 1VFB 1 ASP OD1 OC -0.600000 15.9994 0
+ 7 1VFB 1 ASP OD2 OC -0.600000 15.9994 0
+ 8 1VFB 1 ASP C C 0.550000 12.0110 0
+ 9 1VFB 1 ASP O O -0.550000 15.9994 0
+ 10 1VFB 2 ILE N NH1 -0.350000 14.0067 0
+ 11 1VFB 2 ILE H H 0.250000 1.00800 0
+ 12 1VFB 2 ILE CA CH1E 0.100000 13.0190 0
+ 13 1VFB 2 ILE CB CH1E 0.000000E+00 13.0190 0
+ 14 1VFB 2 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 15 1VFB 2 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 16 1VFB 2 ILE CD CH3E 0.000000E+00 15.0350 0
+ 17 1VFB 2 ILE C C 0.550000 12.0110 0
+ 18 1VFB 2 ILE O O -0.550000 15.9994 0
+ 19 1VFB 3 VAL N NH1 -0.350000 14.0067 0
+ 20 1VFB 3 VAL H H 0.250000 1.00800 0
+ 21 1VFB 3 VAL CA CH1E 0.100000 13.0190 0
+ 22 1VFB 3 VAL CB CH1E 0.000000E+00 13.0190 0
+ 23 1VFB 3 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 24 1VFB 3 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 25 1VFB 3 VAL C C 0.550000 12.0110 0
+ 26 1VFB 3 VAL O O -0.550000 15.9994 0
+ 27 1VFB 4 LEU N NH1 -0.350000 14.0067 0
+ 28 1VFB 4 LEU H H 0.250000 1.00800 0
+ 29 1VFB 4 LEU CA CH1E 0.100000 13.0190 0
+ 30 1VFB 4 LEU CB CH2E 0.000000E+00 14.0270 0
+ 31 1VFB 4 LEU CG CH1E 0.000000E+00 13.0190 0
+ 32 1VFB 4 LEU CD CH3E 0.000000E+00 15.0350 0
+ 33 1VFB 4 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 34 1VFB 4 LEU C C 0.550000 12.0110 0
+ 35 1VFB 4 LEU O O -0.550000 15.9994 0
+ 36 1VFB 5 THR N NH1 -0.350000 14.0067 0
+ 37 1VFB 5 THR H H 0.250000 1.00800 0
+ 38 1VFB 5 THR CA CH1E 0.100000 13.0190 0
+ 39 1VFB 5 THR CB CH1E 0.250000 13.0190 0
+ 40 1VFB 5 THR OG1 OH1 -0.650000 15.9994 0
+ 41 1VFB 5 THR HG1 H 0.400000 1.00800 0
+ 42 1VFB 5 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 43 1VFB 5 THR C C 0.550000 12.0110 0
+ 44 1VFB 5 THR O O -0.550000 15.9994 0
+ 45 1VFB 6 GLN N NH1 -0.350000 14.0067 0
+ 46 1VFB 6 GLN H H 0.250000 1.00800 0
+ 47 1VFB 6 GLN CA CH1E 0.100000 13.0190 0
+ 48 1VFB 6 GLN CB CH2E 0.000000E+00 14.0270 0
+ 49 1VFB 6 GLN CG CH2E 0.000000E+00 14.0270 0
+ 50 1VFB 6 GLN CD C 0.550000 12.0110 0
+ 51 1VFB 6 GLN OE1 O -0.550000 15.9994 0
+ 52 1VFB 6 GLN NE2 NH2 -0.600000 14.0067 0
+ 53 1VFB 6 GLN HE21 H 0.300000 1.00800 0
+ 54 1VFB 6 GLN HE22 H 0.300000 1.00800 0
+ 55 1VFB 6 GLN C C 0.550000 12.0110 0
+ 56 1VFB 6 GLN O O -0.550000 15.9994 0
+ 57 1VFB 7 SER N NH1 -0.350000 14.0067 0
+ 58 1VFB 7 SER H H 0.250000 1.00800 0
+ 59 1VFB 7 SER CA CH1E 0.100000 13.0190 0
+ 60 1VFB 7 SER CB CH2E 0.250000 14.0270 0
+ 61 1VFB 7 SER OG OH1 -0.650000 15.9994 0
+ 62 1VFB 7 SER HG H 0.400000 1.00800 0
+ 63 1VFB 7 SER C C 0.550000 12.0110 0
+ 64 1VFB 7 SER O O -0.550000 15.9994 0
+ 65 1VFB 8 PRO N N -0.200000 14.0067 0
+ 66 1VFB 8 PRO CD CH2E 0.100000 14.0270 0
+ 67 1VFB 8 PRO CA CH1E 0.100000 13.0190 0
+ 68 1VFB 8 PRO CB CH2E 0.000000E+00 14.0270 0
+ 69 1VFB 8 PRO CG CH2E 0.000000E+00 14.0270 0
+ 70 1VFB 8 PRO C C 0.550000 12.0110 0
+ 71 1VFB 8 PRO O O -0.550000 15.9994 0
+ 72 1VFB 9 ALA N NH1 -0.350000 14.0067 0
+ 73 1VFB 9 ALA H H 0.250000 1.00800 0
+ 74 1VFB 9 ALA CA CH1E 0.100000 13.0190 0
+ 75 1VFB 9 ALA CB CH3E 0.000000E+00 15.0350 0
+ 76 1VFB 9 ALA C C 0.550000 12.0110 0
+ 77 1VFB 9 ALA O O -0.550000 15.9994 0
+ 78 1VFB 10 SER N NH1 -0.350000 14.0067 0
+ 79 1VFB 10 SER H H 0.250000 1.00800 0
+ 80 1VFB 10 SER CA CH1E 0.100000 13.0190 0
+ 81 1VFB 10 SER CB CH2E 0.250000 14.0270 0
+ 82 1VFB 10 SER OG OH1 -0.650000 15.9994 0
+ 83 1VFB 10 SER HG H 0.400000 1.00800 0
+ 84 1VFB 10 SER C C 0.550000 12.0110 0
+ 85 1VFB 10 SER O O -0.550000 15.9994 0
+ 86 1VFB 11 LEU N NH1 -0.350000 14.0067 0
+ 87 1VFB 11 LEU H H 0.250000 1.00800 0
+ 88 1VFB 11 LEU CA CH1E 0.100000 13.0190 0
+ 89 1VFB 11 LEU CB CH2E 0.000000E+00 14.0270 0
+ 90 1VFB 11 LEU CG CH1E 0.000000E+00 13.0190 0
+ 91 1VFB 11 LEU CD CH3E 0.000000E+00 15.0350 0
+ 92 1VFB 11 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 93 1VFB 11 LEU C C 0.550000 12.0110 0
+ 94 1VFB 11 LEU O O -0.550000 15.9994 0
+ 95 1VFB 12 SER N NH1 -0.350000 14.0067 0
+ 96 1VFB 12 SER H H 0.250000 1.00800 0
+ 97 1VFB 12 SER CA CH1E 0.100000 13.0190 0
+ 98 1VFB 12 SER CB CH2E 0.250000 14.0270 0
+ 99 1VFB 12 SER OG OH1 -0.650000 15.9994 0
+ 100 1VFB 12 SER HG H 0.400000 1.00800 0
+ 101 1VFB 12 SER C C 0.550000 12.0110 0
+ 102 1VFB 12 SER O O -0.550000 15.9994 0
+ 103 1VFB 13 ALA N NH1 -0.350000 14.0067 0
+ 104 1VFB 13 ALA H H 0.250000 1.00800 0
+ 105 1VFB 13 ALA CA CH1E 0.100000 13.0190 0
+ 106 1VFB 13 ALA CB CH3E 0.000000E+00 15.0350 0
+ 107 1VFB 13 ALA C C 0.550000 12.0110 0
+ 108 1VFB 13 ALA O O -0.550000 15.9994 0
+ 109 1VFB 14 SER N NH1 -0.350000 14.0067 0
+ 110 1VFB 14 SER H H 0.250000 1.00800 0
+ 111 1VFB 14 SER CA CH1E 0.100000 13.0190 0
+ 112 1VFB 14 SER CB CH2E 0.250000 14.0270 0
+ 113 1VFB 14 SER OG OH1 -0.650000 15.9994 0
+ 114 1VFB 14 SER HG H 0.400000 1.00800 0
+ 115 1VFB 14 SER C C 0.550000 12.0110 0
+ 116 1VFB 14 SER O O -0.550000 15.9994 0
+ 117 1VFB 15 VAL N NH1 -0.350000 14.0067 0
+ 118 1VFB 15 VAL H H 0.250000 1.00800 0
+ 119 1VFB 15 VAL CA CH1E 0.100000 13.0190 0
+ 120 1VFB 15 VAL CB CH1E 0.000000E+00 13.0190 0
+ 121 1VFB 15 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 122 1VFB 15 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 123 1VFB 15 VAL C C 0.550000 12.0110 0
+ 124 1VFB 15 VAL O O -0.550000 15.9994 0
+ 125 1VFB 16 GLY N NH1 -0.350000 14.0067 0
+ 126 1VFB 16 GLY H H 0.250000 1.00800 0
+ 127 1VFB 16 GLY CA CH2E 0.100000 14.0270 0
+ 128 1VFB 16 GLY C C 0.550000 12.0110 0
+ 129 1VFB 16 GLY O O -0.550000 15.9994 0
+ 130 1VFB 17 GLU N NH1 -0.350000 14.0067 0
+ 131 1VFB 17 GLU H H 0.250000 1.00800 0
+ 132 1VFB 17 GLU CA CH1E 0.100000 13.0190 0
+ 133 1VFB 17 GLU CB CH2E 0.000000E+00 14.0270 0
+ 134 1VFB 17 GLU CG CH2E -0.160000 14.0270 0
+ 135 1VFB 17 GLU CD C 0.360000 12.0110 0
+ 136 1VFB 17 GLU OE1 OC -0.600000 15.9994 0
+ 137 1VFB 17 GLU OE2 OC -0.600000 15.9994 0
+ 138 1VFB 17 GLU C C 0.550000 12.0110 0
+ 139 1VFB 17 GLU O O -0.550000 15.9994 0
+ 140 1VFB 18 THR N NH1 -0.350000 14.0067 0
+ 141 1VFB 18 THR H H 0.250000 1.00800 0
+ 142 1VFB 18 THR CA CH1E 0.100000 13.0190 0
+ 143 1VFB 18 THR CB CH1E 0.250000 13.0190 0
+ 144 1VFB 18 THR OG1 OH1 -0.650000 15.9994 0
+ 145 1VFB 18 THR HG1 H 0.400000 1.00800 0
+ 146 1VFB 18 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 147 1VFB 18 THR C C 0.550000 12.0110 0
+ 148 1VFB 18 THR O O -0.550000 15.9994 0
+ 149 1VFB 19 VAL N NH1 -0.350000 14.0067 0
+ 150 1VFB 19 VAL H H 0.250000 1.00800 0
+ 151 1VFB 19 VAL CA CH1E 0.100000 13.0190 0
+ 152 1VFB 19 VAL CB CH1E 0.000000E+00 13.0190 0
+ 153 1VFB 19 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 154 1VFB 19 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 155 1VFB 19 VAL C C 0.550000 12.0110 0
+ 156 1VFB 19 VAL O O -0.550000 15.9994 0
+ 157 1VFB 20 THR N NH1 -0.350000 14.0067 0
+ 158 1VFB 20 THR H H 0.250000 1.00800 0
+ 159 1VFB 20 THR CA CH1E 0.100000 13.0190 0
+ 160 1VFB 20 THR CB CH1E 0.250000 13.0190 0
+ 161 1VFB 20 THR OG1 OH1 -0.650000 15.9994 0
+ 162 1VFB 20 THR HG1 H 0.400000 1.00800 0
+ 163 1VFB 20 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 164 1VFB 20 THR C C 0.550000 12.0110 0
+ 165 1VFB 20 THR O O -0.550000 15.9994 0
+ 166 1VFB 21 ILE N NH1 -0.350000 14.0067 0
+ 167 1VFB 21 ILE H H 0.250000 1.00800 0
+ 168 1VFB 21 ILE CA CH1E 0.100000 13.0190 0
+ 169 1VFB 21 ILE CB CH1E 0.000000E+00 13.0190 0
+ 170 1VFB 21 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 171 1VFB 21 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 172 1VFB 21 ILE CD CH3E 0.000000E+00 15.0350 0
+ 173 1VFB 21 ILE C C 0.550000 12.0110 0
+ 174 1VFB 21 ILE O O -0.550000 15.9994 0
+ 175 1VFB 22 THR N NH1 -0.350000 14.0067 0
+ 176 1VFB 22 THR H H 0.250000 1.00800 0
+ 177 1VFB 22 THR CA CH1E 0.100000 13.0190 0
+ 178 1VFB 22 THR CB CH1E 0.250000 13.0190 0
+ 179 1VFB 22 THR OG1 OH1 -0.650000 15.9994 0
+ 180 1VFB 22 THR HG1 H 0.400000 1.00800 0
+ 181 1VFB 22 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 182 1VFB 22 THR C C 0.550000 12.0110 0
+ 183 1VFB 22 THR O O -0.550000 15.9994 0
+ 184 1VFB 23 CYS N NH1 -0.350000 14.0067 0
+ 185 1VFB 23 CYS H H 0.250000 1.00800 0
+ 186 1VFB 23 CYS CA CH1E 0.100000 13.0190 0
+ 187 1VFB 23 CYS CB CH2E 0.190000 14.0270 0
+ 188 1VFB 23 CYS SG SH1E -0.190000 33.0680 0
+ 189 1VFB 23 CYS C C 0.550000 12.0110 0
+ 190 1VFB 23 CYS O O -0.550000 15.9994 0
+ 191 1VFB 24 ARG N NH1 -0.350000 14.0067 0
+ 192 1VFB 24 ARG H H 0.250000 1.00800 0
+ 193 1VFB 24 ARG CA CH1E 0.100000 13.0190 0
+ 194 1VFB 24 ARG CB CH2E 0.000000E+00 14.0270 0
+ 195 1VFB 24 ARG CG CH2E 0.000000E+00 14.0270 0
+ 196 1VFB 24 ARG CD CH2E 0.100000 14.0270 0
+ 197 1VFB 24 ARG NE NH1 -0.400000 14.0067 0
+ 198 1VFB 24 ARG HE H 0.300000 1.00800 0
+ 199 1VFB 24 ARG CZ C 0.500000 12.0110 0
+ 200 1VFB 24 ARG NH1 NC2 -0.450000 14.0067 0
+ 201 1VFB 24 ARG HH11 HC 0.350000 1.00800 0
+ 202 1VFB 24 ARG HH12 HC 0.350000 1.00800 0
+ 203 1VFB 24 ARG NH2 NC2 -0.450000 14.0067 0
+ 204 1VFB 24 ARG HH21 HC 0.350000 1.00800 0
+ 205 1VFB 24 ARG HH22 HC 0.350000 1.00800 0
+ 206 1VFB 24 ARG C C 0.550000 12.0110 0
+ 207 1VFB 24 ARG O O -0.550000 15.9994 0
+ 208 1VFB 25 ALA N NH1 -0.350000 14.0067 0
+ 209 1VFB 25 ALA H H 0.250000 1.00800 0
+ 210 1VFB 25 ALA CA CH1E 0.100000 13.0190 0
+ 211 1VFB 25 ALA CB CH3E 0.000000E+00 15.0350 0
+ 212 1VFB 25 ALA C C 0.550000 12.0110 0
+ 213 1VFB 25 ALA O O -0.550000 15.9994 0
+ 214 1VFB 26 SER N NH1 -0.350000 14.0067 0
+ 215 1VFB 26 SER H H 0.250000 1.00800 0
+ 216 1VFB 26 SER CA CH1E 0.100000 13.0190 0
+ 217 1VFB 26 SER CB CH2E 0.250000 14.0270 0
+ 218 1VFB 26 SER OG OH1 -0.650000 15.9994 0
+ 219 1VFB 26 SER HG H 0.400000 1.00800 0
+ 220 1VFB 26 SER C C 0.550000 12.0110 0
+ 221 1VFB 26 SER O O -0.550000 15.9994 0
+ 222 1VFB 27 GLY N NH1 -0.350000 14.0067 0
+ 223 1VFB 27 GLY H H 0.250000 1.00800 0
+ 224 1VFB 27 GLY CA CH2E 0.100000 14.0270 0
+ 225 1VFB 27 GLY C C 0.550000 12.0110 0
+ 226 1VFB 27 GLY O O -0.550000 15.9994 0
+ 227 1VFB 28 ASN N NH1 -0.350000 14.0067 0
+ 228 1VFB 28 ASN H H 0.250000 1.00800 0
+ 229 1VFB 28 ASN CA CH1E 0.100000 13.0190 0
+ 230 1VFB 28 ASN CB CH2E 0.000000E+00 14.0270 0
+ 231 1VFB 28 ASN CG C 0.550000 12.0110 0
+ 232 1VFB 28 ASN OD1 O -0.550000 15.9994 0
+ 233 1VFB 28 ASN ND2 NH2 -0.600000 14.0067 0
+ 234 1VFB 28 ASN HD21 H 0.300000 1.00800 0
+ 235 1VFB 28 ASN HD22 H 0.300000 1.00800 0
+ 236 1VFB 28 ASN C C 0.550000 12.0110 0
+ 237 1VFB 28 ASN O O -0.550000 15.9994 0
+ 238 1VFB 29 ILE N NH1 -0.350000 14.0067 0
+ 239 1VFB 29 ILE H H 0.250000 1.00800 0
+ 240 1VFB 29 ILE CA CH1E 0.100000 13.0190 0
+ 241 1VFB 29 ILE CB CH1E 0.000000E+00 13.0190 0
+ 242 1VFB 29 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 243 1VFB 29 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 244 1VFB 29 ILE CD CH3E 0.000000E+00 15.0350 0
+ 245 1VFB 29 ILE C C 0.550000 12.0110 0
+ 246 1VFB 29 ILE O O -0.550000 15.9994 0
+ 247 1VFB 30 HIS N NH1 -0.350000 14.0067 0
+ 248 1VFB 30 HIS H H 0.250000 1.00800 0
+ 249 1VFB 30 HIS CA CH1E 0.100000 13.0190 0
+ 250 1VFB 30 HIS CB CH2E 0.100000 14.0270 0
+ 251 1VFB 30 HIS CG C 0.150000 12.0110 0
+ 252 1VFB 30 HIS CD2 CR1E 0.200000 13.0190 0
+ 253 1VFB 30 HIS ND1 NH1 -0.300000 14.0067 0
+ 254 1VFB 30 HIS HD1 H 0.350000 1.00800 0
+ 255 1VFB 30 HIS CE1 CR1E 0.450000 13.0190 0
+ 256 1VFB 30 HIS NE2 NH1 -0.300000 14.0067 0
+ 257 1VFB 30 HIS HE2 H 0.350000 1.00800 0
+ 258 1VFB 30 HIS C C 0.550000 12.0110 0
+ 259 1VFB 30 HIS O O -0.550000 15.9994 0
+ 260 1VFB 31 ASN N NH1 -0.350000 14.0067 0
+ 261 1VFB 31 ASN H H 0.250000 1.00800 0
+ 262 1VFB 31 ASN CA CH1E 0.100000 13.0190 0
+ 263 1VFB 31 ASN CB CH2E 0.000000E+00 14.0270 0
+ 264 1VFB 31 ASN CG C 0.550000 12.0110 0
+ 265 1VFB 31 ASN OD1 O -0.550000 15.9994 0
+ 266 1VFB 31 ASN ND2 NH2 -0.600000 14.0067 0
+ 267 1VFB 31 ASN HD21 H 0.300000 1.00800 0
+ 268 1VFB 31 ASN HD22 H 0.300000 1.00800 0
+ 269 1VFB 31 ASN C C 0.550000 12.0110 0
+ 270 1VFB 31 ASN O O -0.550000 15.9994 0
+ 271 1VFB 32 TYR N NH1 -0.350000 14.0067 0
+ 272 1VFB 32 TYR H H 0.250000 1.00800 0
+ 273 1VFB 32 TYR CA CH1E 0.100000 13.0190 0
+ 274 1VFB 32 TYR CB CH2E 0.000000E+00 14.0270 0
+ 275 1VFB 32 TYR CG C 0.000000E+00 12.0110 0
+ 276 1VFB 32 TYR CD CR1E 0.000000E+00 13.0190 0
+ 277 1VFB 32 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 278 1VFB 32 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 279 1VFB 32 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 280 1VFB 32 TYR CZ C 0.250000 12.0110 0
+ 281 1VFB 32 TYR OH OH1 -0.650000 15.9994 0
+ 282 1VFB 32 TYR HH H 0.400000 1.00800 0
+ 283 1VFB 32 TYR C C 0.550000 12.0110 0
+ 284 1VFB 32 TYR O O -0.550000 15.9994 0
+ 285 1VFB 33 LEU N NH1 -0.350000 14.0067 0
+ 286 1VFB 33 LEU H H 0.250000 1.00800 0
+ 287 1VFB 33 LEU CA CH1E 0.100000 13.0190 0
+ 288 1VFB 33 LEU CB CH2E 0.000000E+00 14.0270 0
+ 289 1VFB 33 LEU CG CH1E 0.000000E+00 13.0190 0
+ 290 1VFB 33 LEU CD CH3E 0.000000E+00 15.0350 0
+ 291 1VFB 33 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 292 1VFB 33 LEU C C 0.550000 12.0110 0
+ 293 1VFB 33 LEU O O -0.550000 15.9994 0
+ 294 1VFB 34 ALA N NH1 -0.350000 14.0067 0
+ 295 1VFB 34 ALA H H 0.250000 1.00800 0
+ 296 1VFB 34 ALA CA CH1E 0.100000 13.0190 0
+ 297 1VFB 34 ALA CB CH3E 0.000000E+00 15.0350 0
+ 298 1VFB 34 ALA C C 0.550000 12.0110 0
+ 299 1VFB 34 ALA O O -0.550000 15.9994 0
+ 300 1VFB 35 TRP N NH1 -0.350000 14.0067 0
+ 301 1VFB 35 TRP H H 0.250000 1.00800 0
+ 302 1VFB 35 TRP CA CH1E 0.100000 13.0190 0
+ 303 1VFB 35 TRP CB CH2E 0.000000E+00 14.0270 0
+ 304 1VFB 35 TRP CG C -0.300000E-01 12.0110 0
+ 305 1VFB 35 TRP CD2 C 0.100000 12.0110 0
+ 306 1VFB 35 TRP CE2 C -0.400000E-01 12.0110 0
+ 307 1VFB 35 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 308 1VFB 35 TRP CD CR1E 0.600000E-01 13.0190 0
+ 309 1VFB 35 TRP NE1 NH1 -0.360000 14.0067 0
+ 310 1VFB 35 TRP HE1 H 0.300000 1.00800 0
+ 311 1VFB 35 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 312 1VFB 35 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 313 1VFB 35 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 314 1VFB 35 TRP C C 0.550000 12.0110 0
+ 315 1VFB 35 TRP O O -0.550000 15.9994 0
+ 316 1VFB 36 TYR N NH1 -0.350000 14.0067 0
+ 317 1VFB 36 TYR H H 0.250000 1.00800 0
+ 318 1VFB 36 TYR CA CH1E 0.100000 13.0190 0
+ 319 1VFB 36 TYR CB CH2E 0.000000E+00 14.0270 0
+ 320 1VFB 36 TYR CG C 0.000000E+00 12.0110 0
+ 321 1VFB 36 TYR CD CR1E 0.000000E+00 13.0190 0
+ 322 1VFB 36 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 323 1VFB 36 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 324 1VFB 36 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 325 1VFB 36 TYR CZ C 0.250000 12.0110 0
+ 326 1VFB 36 TYR OH OH1 -0.650000 15.9994 0
+ 327 1VFB 36 TYR HH H 0.400000 1.00800 0
+ 328 1VFB 36 TYR C C 0.550000 12.0110 0
+ 329 1VFB 36 TYR O O -0.550000 15.9994 0
+ 330 1VFB 37 GLN N NH1 -0.350000 14.0067 0
+ 331 1VFB 37 GLN H H 0.250000 1.00800 0
+ 332 1VFB 37 GLN CA CH1E 0.100000 13.0190 0
+ 333 1VFB 37 GLN CB CH2E 0.000000E+00 14.0270 0
+ 334 1VFB 37 GLN CG CH2E 0.000000E+00 14.0270 0
+ 335 1VFB 37 GLN CD C 0.550000 12.0110 0
+ 336 1VFB 37 GLN OE1 O -0.550000 15.9994 0
+ 337 1VFB 37 GLN NE2 NH2 -0.600000 14.0067 0
+ 338 1VFB 37 GLN HE21 H 0.300000 1.00800 0
+ 339 1VFB 37 GLN HE22 H 0.300000 1.00800 0
+ 340 1VFB 37 GLN C C 0.550000 12.0110 0
+ 341 1VFB 37 GLN O O -0.550000 15.9994 0
+ 342 1VFB 38 GLN N NH1 -0.350000 14.0067 0
+ 343 1VFB 38 GLN H H 0.250000 1.00800 0
+ 344 1VFB 38 GLN CA CH1E 0.100000 13.0190 0
+ 345 1VFB 38 GLN CB CH2E 0.000000E+00 14.0270 0
+ 346 1VFB 38 GLN CG CH2E 0.000000E+00 14.0270 0
+ 347 1VFB 38 GLN CD C 0.550000 12.0110 0
+ 348 1VFB 38 GLN OE1 O -0.550000 15.9994 0
+ 349 1VFB 38 GLN NE2 NH2 -0.600000 14.0067 0
+ 350 1VFB 38 GLN HE21 H 0.300000 1.00800 0
+ 351 1VFB 38 GLN HE22 H 0.300000 1.00800 0
+ 352 1VFB 38 GLN C C 0.550000 12.0110 0
+ 353 1VFB 38 GLN O O -0.550000 15.9994 0
+ 354 1VFB 39 LYS N NH1 -0.350000 14.0067 0
+ 355 1VFB 39 LYS H H 0.250000 1.00800 0
+ 356 1VFB 39 LYS CA CH1E 0.100000 13.0190 0
+ 357 1VFB 39 LYS CB CH2E 0.000000E+00 14.0270 0
+ 358 1VFB 39 LYS CG CH2E 0.000000E+00 14.0270 0
+ 359 1VFB 39 LYS CD CH2E 0.000000E+00 14.0270 0
+ 360 1VFB 39 LYS CE CH2E 0.250000 14.0270 0
+ 361 1VFB 39 LYS NZ NH3 -0.300000 14.0067 0
+ 362 1VFB 39 LYS HZ1 HC 0.350000 1.00800 0
+ 363 1VFB 39 LYS HZ2 HC 0.350000 1.00800 0
+ 364 1VFB 39 LYS HZ3 HC 0.350000 1.00800 0
+ 365 1VFB 39 LYS C C 0.550000 12.0110 0
+ 366 1VFB 39 LYS O O -0.550000 15.9994 0
+ 367 1VFB 40 GLN N NH1 -0.350000 14.0067 0
+ 368 1VFB 40 GLN H H 0.250000 1.00800 0
+ 369 1VFB 40 GLN CA CH1E 0.100000 13.0190 0
+ 370 1VFB 40 GLN CB CH2E 0.000000E+00 14.0270 0
+ 371 1VFB 40 GLN CG CH2E 0.000000E+00 14.0270 0
+ 372 1VFB 40 GLN CD C 0.550000 12.0110 0
+ 373 1VFB 40 GLN OE1 O -0.550000 15.9994 0
+ 374 1VFB 40 GLN NE2 NH2 -0.600000 14.0067 0
+ 375 1VFB 40 GLN HE21 H 0.300000 1.00800 0
+ 376 1VFB 40 GLN HE22 H 0.300000 1.00800 0
+ 377 1VFB 40 GLN C C 0.550000 12.0110 0
+ 378 1VFB 40 GLN O O -0.550000 15.9994 0
+ 379 1VFB 41 GLY N NH1 -0.350000 14.0067 0
+ 380 1VFB 41 GLY H H 0.250000 1.00800 0
+ 381 1VFB 41 GLY CA CH2E 0.100000 14.0270 0
+ 382 1VFB 41 GLY C C 0.550000 12.0110 0
+ 383 1VFB 41 GLY O O -0.550000 15.9994 0
+ 384 1VFB 42 LYS N NH1 -0.350000 14.0067 0
+ 385 1VFB 42 LYS H H 0.250000 1.00800 0
+ 386 1VFB 42 LYS CA CH1E 0.100000 13.0190 0
+ 387 1VFB 42 LYS CB CH2E 0.000000E+00 14.0270 0
+ 388 1VFB 42 LYS CG CH2E 0.000000E+00 14.0270 0
+ 389 1VFB 42 LYS CD CH2E 0.000000E+00 14.0270 0
+ 390 1VFB 42 LYS CE CH2E 0.250000 14.0270 0
+ 391 1VFB 42 LYS NZ NH3 -0.300000 14.0067 0
+ 392 1VFB 42 LYS HZ1 HC 0.350000 1.00800 0
+ 393 1VFB 42 LYS HZ2 HC 0.350000 1.00800 0
+ 394 1VFB 42 LYS HZ3 HC 0.350000 1.00800 0
+ 395 1VFB 42 LYS C C 0.550000 12.0110 0
+ 396 1VFB 42 LYS O O -0.550000 15.9994 0
+ 397 1VFB 43 SER N NH1 -0.350000 14.0067 0
+ 398 1VFB 43 SER H H 0.250000 1.00800 0
+ 399 1VFB 43 SER CA CH1E 0.100000 13.0190 0
+ 400 1VFB 43 SER CB CH2E 0.250000 14.0270 0
+ 401 1VFB 43 SER OG OH1 -0.650000 15.9994 0
+ 402 1VFB 43 SER HG H 0.400000 1.00800 0
+ 403 1VFB 43 SER C C 0.550000 12.0110 0
+ 404 1VFB 43 SER O O -0.550000 15.9994 0
+ 405 1VFB 44 PRO N N -0.200000 14.0067 0
+ 406 1VFB 44 PRO CD CH2E 0.100000 14.0270 0
+ 407 1VFB 44 PRO CA CH1E 0.100000 13.0190 0
+ 408 1VFB 44 PRO CB CH2E 0.000000E+00 14.0270 0
+ 409 1VFB 44 PRO CG CH2E 0.000000E+00 14.0270 0
+ 410 1VFB 44 PRO C C 0.550000 12.0110 0
+ 411 1VFB 44 PRO O O -0.550000 15.9994 0
+ 412 1VFB 45 GLN N NH1 -0.350000 14.0067 0
+ 413 1VFB 45 GLN H H 0.250000 1.00800 0
+ 414 1VFB 45 GLN CA CH1E 0.100000 13.0190 0
+ 415 1VFB 45 GLN CB CH2E 0.000000E+00 14.0270 0
+ 416 1VFB 45 GLN CG CH2E 0.000000E+00 14.0270 0
+ 417 1VFB 45 GLN CD C 0.550000 12.0110 0
+ 418 1VFB 45 GLN OE1 O -0.550000 15.9994 0
+ 419 1VFB 45 GLN NE2 NH2 -0.600000 14.0067 0
+ 420 1VFB 45 GLN HE21 H 0.300000 1.00800 0
+ 421 1VFB 45 GLN HE22 H 0.300000 1.00800 0
+ 422 1VFB 45 GLN C C 0.550000 12.0110 0
+ 423 1VFB 45 GLN O O -0.550000 15.9994 0
+ 424 1VFB 46 LEU N NH1 -0.350000 14.0067 0
+ 425 1VFB 46 LEU H H 0.250000 1.00800 0
+ 426 1VFB 46 LEU CA CH1E 0.100000 13.0190 0
+ 427 1VFB 46 LEU CB CH2E 0.000000E+00 14.0270 0
+ 428 1VFB 46 LEU CG CH1E 0.000000E+00 13.0190 0
+ 429 1VFB 46 LEU CD CH3E 0.000000E+00 15.0350 0
+ 430 1VFB 46 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 431 1VFB 46 LEU C C 0.550000 12.0110 0
+ 432 1VFB 46 LEU O O -0.550000 15.9994 0
+ 433 1VFB 47 LEU N NH1 -0.350000 14.0067 0
+ 434 1VFB 47 LEU H H 0.250000 1.00800 0
+ 435 1VFB 47 LEU CA CH1E 0.100000 13.0190 0
+ 436 1VFB 47 LEU CB CH2E 0.000000E+00 14.0270 0
+ 437 1VFB 47 LEU CG CH1E 0.000000E+00 13.0190 0
+ 438 1VFB 47 LEU CD CH3E 0.000000E+00 15.0350 0
+ 439 1VFB 47 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 440 1VFB 47 LEU C C 0.550000 12.0110 0
+ 441 1VFB 47 LEU O O -0.550000 15.9994 0
+ 442 1VFB 48 VAL N NH1 -0.350000 14.0067 0
+ 443 1VFB 48 VAL H H 0.250000 1.00800 0
+ 444 1VFB 48 VAL CA CH1E 0.100000 13.0190 0
+ 445 1VFB 48 VAL CB CH1E 0.000000E+00 13.0190 0
+ 446 1VFB 48 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 447 1VFB 48 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 448 1VFB 48 VAL C C 0.550000 12.0110 0
+ 449 1VFB 48 VAL O O -0.550000 15.9994 0
+ 450 1VFB 49 TYR N NH1 -0.350000 14.0067 0
+ 451 1VFB 49 TYR H H 0.250000 1.00800 0
+ 452 1VFB 49 TYR CA CH1E 0.100000 13.0190 0
+ 453 1VFB 49 TYR CB CH2E 0.000000E+00 14.0270 0
+ 454 1VFB 49 TYR CG C 0.000000E+00 12.0110 0
+ 455 1VFB 49 TYR CD CR1E 0.000000E+00 13.0190 0
+ 456 1VFB 49 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 457 1VFB 49 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 458 1VFB 49 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 459 1VFB 49 TYR CZ C 0.250000 12.0110 0
+ 460 1VFB 49 TYR OH OH1 -0.650000 15.9994 0
+ 461 1VFB 49 TYR HH H 0.400000 1.00800 0
+ 462 1VFB 49 TYR C C 0.550000 12.0110 0
+ 463 1VFB 49 TYR O O -0.550000 15.9994 0
+ 464 1VFB 50 TYR N NH1 -0.350000 14.0067 0
+ 465 1VFB 50 TYR H H 0.250000 1.00800 0
+ 466 1VFB 50 TYR CA CH1E 0.100000 13.0190 0
+ 467 1VFB 50 TYR CB CH2E 0.000000E+00 14.0270 0
+ 468 1VFB 50 TYR CG C 0.000000E+00 12.0110 0
+ 469 1VFB 50 TYR CD CR1E 0.000000E+00 13.0190 0
+ 470 1VFB 50 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 471 1VFB 50 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 472 1VFB 50 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 473 1VFB 50 TYR CZ C 0.250000 12.0110 0
+ 474 1VFB 50 TYR OH OH1 -0.650000 15.9994 0
+ 475 1VFB 50 TYR HH H 0.400000 1.00800 0
+ 476 1VFB 50 TYR C C 0.550000 12.0110 0
+ 477 1VFB 50 TYR O O -0.550000 15.9994 0
+ 478 1VFB 51 THR N NH1 -0.350000 14.0067 0
+ 479 1VFB 51 THR H H 0.250000 1.00800 0
+ 480 1VFB 51 THR CA CH1E 0.100000 13.0190 0
+ 481 1VFB 51 THR CB CH1E 0.250000 13.0190 0
+ 482 1VFB 51 THR OG1 OH1 -0.650000 15.9994 0
+ 483 1VFB 51 THR HG1 H 0.400000 1.00800 0
+ 484 1VFB 51 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 485 1VFB 51 THR C C 0.550000 12.0110 0
+ 486 1VFB 51 THR O O -0.550000 15.9994 0
+ 487 1VFB 52 THR N NH1 -0.350000 14.0067 0
+ 488 1VFB 52 THR H H 0.250000 1.00800 0
+ 489 1VFB 52 THR CA CH1E 0.100000 13.0190 0
+ 490 1VFB 52 THR CB CH1E 0.250000 13.0190 0
+ 491 1VFB 52 THR OG1 OH1 -0.650000 15.9994 0
+ 492 1VFB 52 THR HG1 H 0.400000 1.00800 0
+ 493 1VFB 52 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 494 1VFB 52 THR C C 0.550000 12.0110 0
+ 495 1VFB 52 THR O O -0.550000 15.9994 0
+ 496 1VFB 53 THR N NH1 -0.350000 14.0067 0
+ 497 1VFB 53 THR H H 0.250000 1.00800 0
+ 498 1VFB 53 THR CA CH1E 0.100000 13.0190 0
+ 499 1VFB 53 THR CB CH1E 0.250000 13.0190 0
+ 500 1VFB 53 THR OG1 OH1 -0.650000 15.9994 0
+ 501 1VFB 53 THR HG1 H 0.400000 1.00800 0
+ 502 1VFB 53 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 503 1VFB 53 THR C C 0.550000 12.0110 0
+ 504 1VFB 53 THR O O -0.550000 15.9994 0
+ 505 1VFB 54 LEU N NH1 -0.350000 14.0067 0
+ 506 1VFB 54 LEU H H 0.250000 1.00800 0
+ 507 1VFB 54 LEU CA CH1E 0.100000 13.0190 0
+ 508 1VFB 54 LEU CB CH2E 0.000000E+00 14.0270 0
+ 509 1VFB 54 LEU CG CH1E 0.000000E+00 13.0190 0
+ 510 1VFB 54 LEU CD CH3E 0.000000E+00 15.0350 0
+ 511 1VFB 54 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 512 1VFB 54 LEU C C 0.550000 12.0110 0
+ 513 1VFB 54 LEU O O -0.550000 15.9994 0
+ 514 1VFB 55 ALA N NH1 -0.350000 14.0067 0
+ 515 1VFB 55 ALA H H 0.250000 1.00800 0
+ 516 1VFB 55 ALA CA CH1E 0.100000 13.0190 0
+ 517 1VFB 55 ALA CB CH3E 0.000000E+00 15.0350 0
+ 518 1VFB 55 ALA C C 0.550000 12.0110 0
+ 519 1VFB 55 ALA O O -0.550000 15.9994 0
+ 520 1VFB 56 ASP N NH1 -0.350000 14.0067 0
+ 521 1VFB 56 ASP H H 0.250000 1.00800 0
+ 522 1VFB 56 ASP CA CH1E 0.100000 13.0190 0
+ 523 1VFB 56 ASP CB CH2E -0.160000 14.0270 0
+ 524 1VFB 56 ASP CG C 0.360000 12.0110 0
+ 525 1VFB 56 ASP OD1 OC -0.600000 15.9994 0
+ 526 1VFB 56 ASP OD2 OC -0.600000 15.9994 0
+ 527 1VFB 56 ASP C C 0.550000 12.0110 0
+ 528 1VFB 56 ASP O O -0.550000 15.9994 0
+ 529 1VFB 57 GLY N NH1 -0.350000 14.0067 0
+ 530 1VFB 57 GLY H H 0.250000 1.00800 0
+ 531 1VFB 57 GLY CA CH2E 0.100000 14.0270 0
+ 532 1VFB 57 GLY C C 0.550000 12.0110 0
+ 533 1VFB 57 GLY O O -0.550000 15.9994 0
+ 534 1VFB 58 VAL N NH1 -0.350000 14.0067 0
+ 535 1VFB 58 VAL H H 0.250000 1.00800 0
+ 536 1VFB 58 VAL CA CH1E 0.100000 13.0190 0
+ 537 1VFB 58 VAL CB CH1E 0.000000E+00 13.0190 0
+ 538 1VFB 58 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 539 1VFB 58 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 540 1VFB 58 VAL C C 0.550000 12.0110 0
+ 541 1VFB 58 VAL O O -0.550000 15.9994 0
+ 542 1VFB 59 PRO N N -0.200000 14.0067 0
+ 543 1VFB 59 PRO CD CH2E 0.100000 14.0270 0
+ 544 1VFB 59 PRO CA CH1E 0.100000 13.0190 0
+ 545 1VFB 59 PRO CB CH2E 0.000000E+00 14.0270 0
+ 546 1VFB 59 PRO CG CH2E 0.000000E+00 14.0270 0
+ 547 1VFB 59 PRO C C 0.550000 12.0110 0
+ 548 1VFB 59 PRO O O -0.550000 15.9994 0
+ 549 1VFB 60 SER N NH1 -0.350000 14.0067 0
+ 550 1VFB 60 SER H H 0.250000 1.00800 0
+ 551 1VFB 60 SER CA CH1E 0.100000 13.0190 0
+ 552 1VFB 60 SER CB CH2E 0.250000 14.0270 0
+ 553 1VFB 60 SER OG OH1 -0.650000 15.9994 0
+ 554 1VFB 60 SER HG H 0.400000 1.00800 0
+ 555 1VFB 60 SER C C 0.550000 12.0110 0
+ 556 1VFB 60 SER O O -0.550000 15.9994 0
+ 557 1VFB 61 ARG N NH1 -0.350000 14.0067 0
+ 558 1VFB 61 ARG H H 0.250000 1.00800 0
+ 559 1VFB 61 ARG CA CH1E 0.100000 13.0190 0
+ 560 1VFB 61 ARG CB CH2E 0.000000E+00 14.0270 0
+ 561 1VFB 61 ARG CG CH2E 0.000000E+00 14.0270 0
+ 562 1VFB 61 ARG CD CH2E 0.100000 14.0270 0
+ 563 1VFB 61 ARG NE NH1 -0.400000 14.0067 0
+ 564 1VFB 61 ARG HE H 0.300000 1.00800 0
+ 565 1VFB 61 ARG CZ C 0.500000 12.0110 0
+ 566 1VFB 61 ARG NH1 NC2 -0.450000 14.0067 0
+ 567 1VFB 61 ARG HH11 HC 0.350000 1.00800 0
+ 568 1VFB 61 ARG HH12 HC 0.350000 1.00800 0
+ 569 1VFB 61 ARG NH2 NC2 -0.450000 14.0067 0
+ 570 1VFB 61 ARG HH21 HC 0.350000 1.00800 0
+ 571 1VFB 61 ARG HH22 HC 0.350000 1.00800 0
+ 572 1VFB 61 ARG C C 0.550000 12.0110 0
+ 573 1VFB 61 ARG O O -0.550000 15.9994 0
+ 574 1VFB 62 PHE N NH1 -0.350000 14.0067 0
+ 575 1VFB 62 PHE H H 0.250000 1.00800 0
+ 576 1VFB 62 PHE CA CH1E 0.100000 13.0190 0
+ 577 1VFB 62 PHE CB CH2E 0.000000E+00 14.0270 0
+ 578 1VFB 62 PHE CG C 0.000000E+00 12.0110 0
+ 579 1VFB 62 PHE CD CR1E 0.000000E+00 13.0190 0
+ 580 1VFB 62 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 581 1VFB 62 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 582 1VFB 62 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 583 1VFB 62 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 584 1VFB 62 PHE C C 0.550000 12.0110 0
+ 585 1VFB 62 PHE O O -0.550000 15.9994 0
+ 586 1VFB 63 SER N NH1 -0.350000 14.0067 0
+ 587 1VFB 63 SER H H 0.250000 1.00800 0
+ 588 1VFB 63 SER CA CH1E 0.100000 13.0190 0
+ 589 1VFB 63 SER CB CH2E 0.250000 14.0270 0
+ 590 1VFB 63 SER OG OH1 -0.650000 15.9994 0
+ 591 1VFB 63 SER HG H 0.400000 1.00800 0
+ 592 1VFB 63 SER C C 0.550000 12.0110 0
+ 593 1VFB 63 SER O O -0.550000 15.9994 0
+ 594 1VFB 64 GLY N NH1 -0.350000 14.0067 0
+ 595 1VFB 64 GLY H H 0.250000 1.00800 0
+ 596 1VFB 64 GLY CA CH2E 0.100000 14.0270 0
+ 597 1VFB 64 GLY C C 0.550000 12.0110 0
+ 598 1VFB 64 GLY O O -0.550000 15.9994 0
+ 599 1VFB 65 SER N NH1 -0.350000 14.0067 0
+ 600 1VFB 65 SER H H 0.250000 1.00800 0
+ 601 1VFB 65 SER CA CH1E 0.100000 13.0190 0
+ 602 1VFB 65 SER CB CH2E 0.250000 14.0270 0
+ 603 1VFB 65 SER OG OH1 -0.650000 15.9994 0
+ 604 1VFB 65 SER HG H 0.400000 1.00800 0
+ 605 1VFB 65 SER C C 0.550000 12.0110 0
+ 606 1VFB 65 SER O O -0.550000 15.9994 0
+ 607 1VFB 66 GLY N NH1 -0.350000 14.0067 0
+ 608 1VFB 66 GLY H H 0.250000 1.00800 0
+ 609 1VFB 66 GLY CA CH2E 0.100000 14.0270 0
+ 610 1VFB 66 GLY C C 0.550000 12.0110 0
+ 611 1VFB 66 GLY O O -0.550000 15.9994 0
+ 612 1VFB 67 SER N NH1 -0.350000 14.0067 0
+ 613 1VFB 67 SER H H 0.250000 1.00800 0
+ 614 1VFB 67 SER CA CH1E 0.100000 13.0190 0
+ 615 1VFB 67 SER CB CH2E 0.250000 14.0270 0
+ 616 1VFB 67 SER OG OH1 -0.650000 15.9994 0
+ 617 1VFB 67 SER HG H 0.400000 1.00800 0
+ 618 1VFB 67 SER C C 0.550000 12.0110 0
+ 619 1VFB 67 SER O O -0.550000 15.9994 0
+ 620 1VFB 68 GLY N NH1 -0.350000 14.0067 0
+ 621 1VFB 68 GLY H H 0.250000 1.00800 0
+ 622 1VFB 68 GLY CA CH2E 0.100000 14.0270 0
+ 623 1VFB 68 GLY C C 0.550000 12.0110 0
+ 624 1VFB 68 GLY O O -0.550000 15.9994 0
+ 625 1VFB 69 THR N NH1 -0.350000 14.0067 0
+ 626 1VFB 69 THR H H 0.250000 1.00800 0
+ 627 1VFB 69 THR CA CH1E 0.100000 13.0190 0
+ 628 1VFB 69 THR CB CH1E 0.250000 13.0190 0
+ 629 1VFB 69 THR OG1 OH1 -0.650000 15.9994 0
+ 630 1VFB 69 THR HG1 H 0.400000 1.00800 0
+ 631 1VFB 69 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 632 1VFB 69 THR C C 0.550000 12.0110 0
+ 633 1VFB 69 THR O O -0.550000 15.9994 0
+ 634 1VFB 70 GLN N NH1 -0.350000 14.0067 0
+ 635 1VFB 70 GLN H H 0.250000 1.00800 0
+ 636 1VFB 70 GLN CA CH1E 0.100000 13.0190 0
+ 637 1VFB 70 GLN CB CH2E 0.000000E+00 14.0270 0
+ 638 1VFB 70 GLN CG CH2E 0.000000E+00 14.0270 0
+ 639 1VFB 70 GLN CD C 0.550000 12.0110 0
+ 640 1VFB 70 GLN OE1 O -0.550000 15.9994 0
+ 641 1VFB 70 GLN NE2 NH2 -0.600000 14.0067 0
+ 642 1VFB 70 GLN HE21 H 0.300000 1.00800 0
+ 643 1VFB 70 GLN HE22 H 0.300000 1.00800 0
+ 644 1VFB 70 GLN C C 0.550000 12.0110 0
+ 645 1VFB 70 GLN O O -0.550000 15.9994 0
+ 646 1VFB 71 TYR N NH1 -0.350000 14.0067 0
+ 647 1VFB 71 TYR H H 0.250000 1.00800 0
+ 648 1VFB 71 TYR CA CH1E 0.100000 13.0190 0
+ 649 1VFB 71 TYR CB CH2E 0.000000E+00 14.0270 0
+ 650 1VFB 71 TYR CG C 0.000000E+00 12.0110 0
+ 651 1VFB 71 TYR CD CR1E 0.000000E+00 13.0190 0
+ 652 1VFB 71 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 653 1VFB 71 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 654 1VFB 71 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 655 1VFB 71 TYR CZ C 0.250000 12.0110 0
+ 656 1VFB 71 TYR OH OH1 -0.650000 15.9994 0
+ 657 1VFB 71 TYR HH H 0.400000 1.00800 0
+ 658 1VFB 71 TYR C C 0.550000 12.0110 0
+ 659 1VFB 71 TYR O O -0.550000 15.9994 0
+ 660 1VFB 72 SER N NH1 -0.350000 14.0067 0
+ 661 1VFB 72 SER H H 0.250000 1.00800 0
+ 662 1VFB 72 SER CA CH1E 0.100000 13.0190 0
+ 663 1VFB 72 SER CB CH2E 0.250000 14.0270 0
+ 664 1VFB 72 SER OG OH1 -0.650000 15.9994 0
+ 665 1VFB 72 SER HG H 0.400000 1.00800 0
+ 666 1VFB 72 SER C C 0.550000 12.0110 0
+ 667 1VFB 72 SER O O -0.550000 15.9994 0
+ 668 1VFB 73 LEU N NH1 -0.350000 14.0067 0
+ 669 1VFB 73 LEU H H 0.250000 1.00800 0
+ 670 1VFB 73 LEU CA CH1E 0.100000 13.0190 0
+ 671 1VFB 73 LEU CB CH2E 0.000000E+00 14.0270 0
+ 672 1VFB 73 LEU CG CH1E 0.000000E+00 13.0190 0
+ 673 1VFB 73 LEU CD CH3E 0.000000E+00 15.0350 0
+ 674 1VFB 73 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 675 1VFB 73 LEU C C 0.550000 12.0110 0
+ 676 1VFB 73 LEU O O -0.550000 15.9994 0
+ 677 1VFB 74 LYS N NH1 -0.350000 14.0067 0
+ 678 1VFB 74 LYS H H 0.250000 1.00800 0
+ 679 1VFB 74 LYS CA CH1E 0.100000 13.0190 0
+ 680 1VFB 74 LYS CB CH2E 0.000000E+00 14.0270 0
+ 681 1VFB 74 LYS CG CH2E 0.000000E+00 14.0270 0
+ 682 1VFB 74 LYS CD CH2E 0.000000E+00 14.0270 0
+ 683 1VFB 74 LYS CE CH2E 0.250000 14.0270 0
+ 684 1VFB 74 LYS NZ NH3 -0.300000 14.0067 0
+ 685 1VFB 74 LYS HZ1 HC 0.350000 1.00800 0
+ 686 1VFB 74 LYS HZ2 HC 0.350000 1.00800 0
+ 687 1VFB 74 LYS HZ3 HC 0.350000 1.00800 0
+ 688 1VFB 74 LYS C C 0.550000 12.0110 0
+ 689 1VFB 74 LYS O O -0.550000 15.9994 0
+ 690 1VFB 75 ILE N NH1 -0.350000 14.0067 0
+ 691 1VFB 75 ILE H H 0.250000 1.00800 0
+ 692 1VFB 75 ILE CA CH1E 0.100000 13.0190 0
+ 693 1VFB 75 ILE CB CH1E 0.000000E+00 13.0190 0
+ 694 1VFB 75 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 695 1VFB 75 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 696 1VFB 75 ILE CD CH3E 0.000000E+00 15.0350 0
+ 697 1VFB 75 ILE C C 0.550000 12.0110 0
+ 698 1VFB 75 ILE O O -0.550000 15.9994 0
+ 699 1VFB 76 ASN N NH1 -0.350000 14.0067 0
+ 700 1VFB 76 ASN H H 0.250000 1.00800 0
+ 701 1VFB 76 ASN CA CH1E 0.100000 13.0190 0
+ 702 1VFB 76 ASN CB CH2E 0.000000E+00 14.0270 0
+ 703 1VFB 76 ASN CG C 0.550000 12.0110 0
+ 704 1VFB 76 ASN OD1 O -0.550000 15.9994 0
+ 705 1VFB 76 ASN ND2 NH2 -0.600000 14.0067 0
+ 706 1VFB 76 ASN HD21 H 0.300000 1.00800 0
+ 707 1VFB 76 ASN HD22 H 0.300000 1.00800 0
+ 708 1VFB 76 ASN C C 0.550000 12.0110 0
+ 709 1VFB 76 ASN O O -0.550000 15.9994 0
+ 710 1VFB 77 SER N NH1 -0.350000 14.0067 0
+ 711 1VFB 77 SER H H 0.250000 1.00800 0
+ 712 1VFB 77 SER CA CH1E 0.100000 13.0190 0
+ 713 1VFB 77 SER CB CH2E 0.250000 14.0270 0
+ 714 1VFB 77 SER OG OH1 -0.650000 15.9994 0
+ 715 1VFB 77 SER HG H 0.400000 1.00800 0
+ 716 1VFB 77 SER C C 0.550000 12.0110 0
+ 717 1VFB 77 SER O O -0.550000 15.9994 0
+ 718 1VFB 78 LEU N NH1 -0.350000 14.0067 0
+ 719 1VFB 78 LEU H H 0.250000 1.00800 0
+ 720 1VFB 78 LEU CA CH1E 0.100000 13.0190 0
+ 721 1VFB 78 LEU CB CH2E 0.000000E+00 14.0270 0
+ 722 1VFB 78 LEU CG CH1E 0.000000E+00 13.0190 0
+ 723 1VFB 78 LEU CD CH3E 0.000000E+00 15.0350 0
+ 724 1VFB 78 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 725 1VFB 78 LEU C C 0.550000 12.0110 0
+ 726 1VFB 78 LEU O O -0.550000 15.9994 0
+ 727 1VFB 79 GLN N NH1 -0.350000 14.0067 0
+ 728 1VFB 79 GLN H H 0.250000 1.00800 0
+ 729 1VFB 79 GLN CA CH1E 0.100000 13.0190 0
+ 730 1VFB 79 GLN CB CH2E 0.000000E+00 14.0270 0
+ 731 1VFB 79 GLN CG CH2E 0.000000E+00 14.0270 0
+ 732 1VFB 79 GLN CD C 0.550000 12.0110 0
+ 733 1VFB 79 GLN OE1 O -0.550000 15.9994 0
+ 734 1VFB 79 GLN NE2 NH2 -0.600000 14.0067 0
+ 735 1VFB 79 GLN HE21 H 0.300000 1.00800 0
+ 736 1VFB 79 GLN HE22 H 0.300000 1.00800 0
+ 737 1VFB 79 GLN C C 0.550000 12.0110 0
+ 738 1VFB 79 GLN O O -0.550000 15.9994 0
+ 739 1VFB 80 PRO N N -0.200000 14.0067 0
+ 740 1VFB 80 PRO CD CH2E 0.100000 14.0270 0
+ 741 1VFB 80 PRO CA CH1E 0.100000 13.0190 0
+ 742 1VFB 80 PRO CB CH2E 0.000000E+00 14.0270 0
+ 743 1VFB 80 PRO CG CH2E 0.000000E+00 14.0270 0
+ 744 1VFB 80 PRO C C 0.550000 12.0110 0
+ 745 1VFB 80 PRO O O -0.550000 15.9994 0
+ 746 1VFB 81 GLU N NH1 -0.350000 14.0067 0
+ 747 1VFB 81 GLU H H 0.250000 1.00800 0
+ 748 1VFB 81 GLU CA CH1E 0.100000 13.0190 0
+ 749 1VFB 81 GLU CB CH2E 0.000000E+00 14.0270 0
+ 750 1VFB 81 GLU CG CH2E -0.160000 14.0270 0
+ 751 1VFB 81 GLU CD C 0.360000 12.0110 0
+ 752 1VFB 81 GLU OE1 OC -0.600000 15.9994 0
+ 753 1VFB 81 GLU OE2 OC -0.600000 15.9994 0
+ 754 1VFB 81 GLU C C 0.550000 12.0110 0
+ 755 1VFB 81 GLU O O -0.550000 15.9994 0
+ 756 1VFB 82 ASP N NH1 -0.350000 14.0067 0
+ 757 1VFB 82 ASP H H 0.250000 1.00800 0
+ 758 1VFB 82 ASP CA CH1E 0.100000 13.0190 0
+ 759 1VFB 82 ASP CB CH2E -0.160000 14.0270 0
+ 760 1VFB 82 ASP CG C 0.360000 12.0110 0
+ 761 1VFB 82 ASP OD1 OC -0.600000 15.9994 0
+ 762 1VFB 82 ASP OD2 OC -0.600000 15.9994 0
+ 763 1VFB 82 ASP C C 0.550000 12.0110 0
+ 764 1VFB 82 ASP O O -0.550000 15.9994 0
+ 765 1VFB 83 PHE N NH1 -0.350000 14.0067 0
+ 766 1VFB 83 PHE H H 0.250000 1.00800 0
+ 767 1VFB 83 PHE CA CH1E 0.100000 13.0190 0
+ 768 1VFB 83 PHE CB CH2E 0.000000E+00 14.0270 0
+ 769 1VFB 83 PHE CG C 0.000000E+00 12.0110 0
+ 770 1VFB 83 PHE CD CR1E 0.000000E+00 13.0190 0
+ 771 1VFB 83 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 772 1VFB 83 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 773 1VFB 83 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 774 1VFB 83 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 775 1VFB 83 PHE C C 0.550000 12.0110 0
+ 776 1VFB 83 PHE O O -0.550000 15.9994 0
+ 777 1VFB 84 GLY N NH1 -0.350000 14.0067 0
+ 778 1VFB 84 GLY H H 0.250000 1.00800 0
+ 779 1VFB 84 GLY CA CH2E 0.100000 14.0270 0
+ 780 1VFB 84 GLY C C 0.550000 12.0110 0
+ 781 1VFB 84 GLY O O -0.550000 15.9994 0
+ 782 1VFB 85 SER N NH1 -0.350000 14.0067 0
+ 783 1VFB 85 SER H H 0.250000 1.00800 0
+ 784 1VFB 85 SER CA CH1E 0.100000 13.0190 0
+ 785 1VFB 85 SER CB CH2E 0.250000 14.0270 0
+ 786 1VFB 85 SER OG OH1 -0.650000 15.9994 0
+ 787 1VFB 85 SER HG H 0.400000 1.00800 0
+ 788 1VFB 85 SER C C 0.550000 12.0110 0
+ 789 1VFB 85 SER O O -0.550000 15.9994 0
+ 790 1VFB 86 TYR N NH1 -0.350000 14.0067 0
+ 791 1VFB 86 TYR H H 0.250000 1.00800 0
+ 792 1VFB 86 TYR CA CH1E 0.100000 13.0190 0
+ 793 1VFB 86 TYR CB CH2E 0.000000E+00 14.0270 0
+ 794 1VFB 86 TYR CG C 0.000000E+00 12.0110 0
+ 795 1VFB 86 TYR CD CR1E 0.000000E+00 13.0190 0
+ 796 1VFB 86 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 797 1VFB 86 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 798 1VFB 86 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 799 1VFB 86 TYR CZ C 0.250000 12.0110 0
+ 800 1VFB 86 TYR OH OH1 -0.650000 15.9994 0
+ 801 1VFB 86 TYR HH H 0.400000 1.00800 0
+ 802 1VFB 86 TYR C C 0.550000 12.0110 0
+ 803 1VFB 86 TYR O O -0.550000 15.9994 0
+ 804 1VFB 87 TYR N NH1 -0.350000 14.0067 0
+ 805 1VFB 87 TYR H H 0.250000 1.00800 0
+ 806 1VFB 87 TYR CA CH1E 0.100000 13.0190 0
+ 807 1VFB 87 TYR CB CH2E 0.000000E+00 14.0270 0
+ 808 1VFB 87 TYR CG C 0.000000E+00 12.0110 0
+ 809 1VFB 87 TYR CD CR1E 0.000000E+00 13.0190 0
+ 810 1VFB 87 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 811 1VFB 87 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 812 1VFB 87 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 813 1VFB 87 TYR CZ C 0.250000 12.0110 0
+ 814 1VFB 87 TYR OH OH1 -0.650000 15.9994 0
+ 815 1VFB 87 TYR HH H 0.400000 1.00800 0
+ 816 1VFB 87 TYR C C 0.550000 12.0110 0
+ 817 1VFB 87 TYR O O -0.550000 15.9994 0
+ 818 1VFB 88 CYS N NH1 -0.350000 14.0067 0
+ 819 1VFB 88 CYS H H 0.250000 1.00800 0
+ 820 1VFB 88 CYS CA CH1E 0.100000 13.0190 0
+ 821 1VFB 88 CYS CB CH2E 0.190000 14.0270 0
+ 822 1VFB 88 CYS SG SH1E -0.190000 33.0680 0
+ 823 1VFB 88 CYS C C 0.550000 12.0110 0
+ 824 1VFB 88 CYS O O -0.550000 15.9994 0
+ 825 1VFB 89 GLN N NH1 -0.350000 14.0067 0
+ 826 1VFB 89 GLN H H 0.250000 1.00800 0
+ 827 1VFB 89 GLN CA CH1E 0.100000 13.0190 0
+ 828 1VFB 89 GLN CB CH2E 0.000000E+00 14.0270 0
+ 829 1VFB 89 GLN CG CH2E 0.000000E+00 14.0270 0
+ 830 1VFB 89 GLN CD C 0.550000 12.0110 0
+ 831 1VFB 89 GLN OE1 O -0.550000 15.9994 0
+ 832 1VFB 89 GLN NE2 NH2 -0.600000 14.0067 0
+ 833 1VFB 89 GLN HE21 H 0.300000 1.00800 0
+ 834 1VFB 89 GLN HE22 H 0.300000 1.00800 0
+ 835 1VFB 89 GLN C C 0.550000 12.0110 0
+ 836 1VFB 89 GLN O O -0.550000 15.9994 0
+ 837 1VFB 90 HIS N NH1 -0.350000 14.0067 0
+ 838 1VFB 90 HIS H H 0.250000 1.00800 0
+ 839 1VFB 90 HIS CA CH1E 0.100000 13.0190 0
+ 840 1VFB 90 HIS CB CH2E 0.100000 14.0270 0
+ 841 1VFB 90 HIS CG C 0.150000 12.0110 0
+ 842 1VFB 90 HIS CD2 CR1E 0.200000 13.0190 0
+ 843 1VFB 90 HIS ND1 NH1 -0.300000 14.0067 0
+ 844 1VFB 90 HIS HD1 H 0.350000 1.00800 0
+ 845 1VFB 90 HIS CE1 CR1E 0.450000 13.0190 0
+ 846 1VFB 90 HIS NE2 NH1 -0.300000 14.0067 0
+ 847 1VFB 90 HIS HE2 H 0.350000 1.00800 0
+ 848 1VFB 90 HIS C C 0.550000 12.0110 0
+ 849 1VFB 90 HIS O O -0.550000 15.9994 0
+ 850 1VFB 91 PHE N NH1 -0.350000 14.0067 0
+ 851 1VFB 91 PHE H H 0.250000 1.00800 0
+ 852 1VFB 91 PHE CA CH1E 0.100000 13.0190 0
+ 853 1VFB 91 PHE CB CH2E 0.000000E+00 14.0270 0
+ 854 1VFB 91 PHE CG C 0.000000E+00 12.0110 0
+ 855 1VFB 91 PHE CD CR1E 0.000000E+00 13.0190 0
+ 856 1VFB 91 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 857 1VFB 91 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 858 1VFB 91 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 859 1VFB 91 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 860 1VFB 91 PHE C C 0.550000 12.0110 0
+ 861 1VFB 91 PHE O O -0.550000 15.9994 0
+ 862 1VFB 92 TRP N NH1 -0.350000 14.0067 0
+ 863 1VFB 92 TRP H H 0.250000 1.00800 0
+ 864 1VFB 92 TRP CA CH1E 0.100000 13.0190 0
+ 865 1VFB 92 TRP CB CH2E 0.000000E+00 14.0270 0
+ 866 1VFB 92 TRP CG C -0.300000E-01 12.0110 0
+ 867 1VFB 92 TRP CD2 C 0.100000 12.0110 0
+ 868 1VFB 92 TRP CE2 C -0.400000E-01 12.0110 0
+ 869 1VFB 92 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 870 1VFB 92 TRP CD CR1E 0.600000E-01 13.0190 0
+ 871 1VFB 92 TRP NE1 NH1 -0.360000 14.0067 0
+ 872 1VFB 92 TRP HE1 H 0.300000 1.00800 0
+ 873 1VFB 92 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 874 1VFB 92 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 875 1VFB 92 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 876 1VFB 92 TRP C C 0.550000 12.0110 0
+ 877 1VFB 92 TRP O O -0.550000 15.9994 0
+ 878 1VFB 93 SER N NH1 -0.350000 14.0067 0
+ 879 1VFB 93 SER H H 0.250000 1.00800 0
+ 880 1VFB 93 SER CA CH1E 0.100000 13.0190 0
+ 881 1VFB 93 SER CB CH2E 0.250000 14.0270 0
+ 882 1VFB 93 SER OG OH1 -0.650000 15.9994 0
+ 883 1VFB 93 SER HG H 0.400000 1.00800 0
+ 884 1VFB 93 SER C C 0.550000 12.0110 0
+ 885 1VFB 93 SER O O -0.550000 15.9994 0
+ 886 1VFB 94 THR N NH1 -0.350000 14.0067 0
+ 887 1VFB 94 THR H H 0.250000 1.00800 0
+ 888 1VFB 94 THR CA CH1E 0.100000 13.0190 0
+ 889 1VFB 94 THR CB CH1E 0.250000 13.0190 0
+ 890 1VFB 94 THR OG1 OH1 -0.650000 15.9994 0
+ 891 1VFB 94 THR HG1 H 0.400000 1.00800 0
+ 892 1VFB 94 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 893 1VFB 94 THR C C 0.550000 12.0110 0
+ 894 1VFB 94 THR O O -0.550000 15.9994 0
+ 895 1VFB 95 PRO N N -0.200000 14.0067 0
+ 896 1VFB 95 PRO CD CH2E 0.100000 14.0270 0
+ 897 1VFB 95 PRO CA CH1E 0.100000 13.0190 0
+ 898 1VFB 95 PRO CB CH2E 0.000000E+00 14.0270 0
+ 899 1VFB 95 PRO CG CH2E 0.000000E+00 14.0270 0
+ 900 1VFB 95 PRO C C 0.550000 12.0110 0
+ 901 1VFB 95 PRO O O -0.550000 15.9994 0
+ 902 1VFB 96 ARG N NH1 -0.350000 14.0067 0
+ 903 1VFB 96 ARG H H 0.250000 1.00800 0
+ 904 1VFB 96 ARG CA CH1E 0.100000 13.0190 0
+ 905 1VFB 96 ARG CB CH2E 0.000000E+00 14.0270 0
+ 906 1VFB 96 ARG CG CH2E 0.000000E+00 14.0270 0
+ 907 1VFB 96 ARG CD CH2E 0.100000 14.0270 0
+ 908 1VFB 96 ARG NE NH1 -0.400000 14.0067 0
+ 909 1VFB 96 ARG HE H 0.300000 1.00800 0
+ 910 1VFB 96 ARG CZ C 0.500000 12.0110 0
+ 911 1VFB 96 ARG NH1 NC2 -0.450000 14.0067 0
+ 912 1VFB 96 ARG HH11 HC 0.350000 1.00800 0
+ 913 1VFB 96 ARG HH12 HC 0.350000 1.00800 0
+ 914 1VFB 96 ARG NH2 NC2 -0.450000 14.0067 0
+ 915 1VFB 96 ARG HH21 HC 0.350000 1.00800 0
+ 916 1VFB 96 ARG HH22 HC 0.350000 1.00800 0
+ 917 1VFB 96 ARG C C 0.550000 12.0110 0
+ 918 1VFB 96 ARG O O -0.550000 15.9994 0
+ 919 1VFB 97 THR N NH1 -0.350000 14.0067 0
+ 920 1VFB 97 THR H H 0.250000 1.00800 0
+ 921 1VFB 97 THR CA CH1E 0.100000 13.0190 0
+ 922 1VFB 97 THR CB CH1E 0.250000 13.0190 0
+ 923 1VFB 97 THR OG1 OH1 -0.650000 15.9994 0
+ 924 1VFB 97 THR HG1 H 0.400000 1.00800 0
+ 925 1VFB 97 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 926 1VFB 97 THR C C 0.550000 12.0110 0
+ 927 1VFB 97 THR O O -0.550000 15.9994 0
+ 928 1VFB 98 PHE N NH1 -0.350000 14.0067 0
+ 929 1VFB 98 PHE H H 0.250000 1.00800 0
+ 930 1VFB 98 PHE CA CH1E 0.100000 13.0190 0
+ 931 1VFB 98 PHE CB CH2E 0.000000E+00 14.0270 0
+ 932 1VFB 98 PHE CG C 0.000000E+00 12.0110 0
+ 933 1VFB 98 PHE CD CR1E 0.000000E+00 13.0190 0
+ 934 1VFB 98 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 935 1VFB 98 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 936 1VFB 98 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 937 1VFB 98 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 938 1VFB 98 PHE C C 0.550000 12.0110 0
+ 939 1VFB 98 PHE O O -0.550000 15.9994 0
+ 940 1VFB 99 GLY N NH1 -0.350000 14.0067 0
+ 941 1VFB 99 GLY H H 0.250000 1.00800 0
+ 942 1VFB 99 GLY CA CH2E 0.100000 14.0270 0
+ 943 1VFB 99 GLY C C 0.550000 12.0110 0
+ 944 1VFB 99 GLY O O -0.550000 15.9994 0
+ 945 1VFB 100 GLY N NH1 -0.350000 14.0067 0
+ 946 1VFB 100 GLY H H 0.250000 1.00800 0
+ 947 1VFB 100 GLY CA CH2E 0.100000 14.0270 0
+ 948 1VFB 100 GLY C C 0.550000 12.0110 0
+ 949 1VFB 100 GLY O O -0.550000 15.9994 0
+ 950 1VFB 101 GLY N NH1 -0.350000 14.0067 0
+ 951 1VFB 101 GLY H H 0.250000 1.00800 0
+ 952 1VFB 101 GLY CA CH2E 0.100000 14.0270 0
+ 953 1VFB 101 GLY C C 0.550000 12.0110 0
+ 954 1VFB 101 GLY O O -0.550000 15.9994 0
+ 955 1VFB 102 THR N NH1 -0.350000 14.0067 0
+ 956 1VFB 102 THR H H 0.250000 1.00800 0
+ 957 1VFB 102 THR CA CH1E 0.100000 13.0190 0
+ 958 1VFB 102 THR CB CH1E 0.250000 13.0190 0
+ 959 1VFB 102 THR OG1 OH1 -0.650000 15.9994 0
+ 960 1VFB 102 THR HG1 H 0.400000 1.00800 0
+ 961 1VFB 102 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 962 1VFB 102 THR C C 0.550000 12.0110 0
+ 963 1VFB 102 THR O O -0.550000 15.9994 0
+ 964 1VFB 103 LYS N NH1 -0.350000 14.0067 0
+ 965 1VFB 103 LYS H H 0.250000 1.00800 0
+ 966 1VFB 103 LYS CA CH1E 0.100000 13.0190 0
+ 967 1VFB 103 LYS CB CH2E 0.000000E+00 14.0270 0
+ 968 1VFB 103 LYS CG CH2E 0.000000E+00 14.0270 0
+ 969 1VFB 103 LYS CD CH2E 0.000000E+00 14.0270 0
+ 970 1VFB 103 LYS CE CH2E 0.250000 14.0270 0
+ 971 1VFB 103 LYS NZ NH3 -0.300000 14.0067 0
+ 972 1VFB 103 LYS HZ1 HC 0.350000 1.00800 0
+ 973 1VFB 103 LYS HZ2 HC 0.350000 1.00800 0
+ 974 1VFB 103 LYS HZ3 HC 0.350000 1.00800 0
+ 975 1VFB 103 LYS C C 0.550000 12.0110 0
+ 976 1VFB 103 LYS O O -0.550000 15.9994 0
+ 977 1VFB 104 LEU N NH1 -0.350000 14.0067 0
+ 978 1VFB 104 LEU H H 0.250000 1.00800 0
+ 979 1VFB 104 LEU CA CH1E 0.100000 13.0190 0
+ 980 1VFB 104 LEU CB CH2E 0.000000E+00 14.0270 0
+ 981 1VFB 104 LEU CG CH1E 0.000000E+00 13.0190 0
+ 982 1VFB 104 LEU CD CH3E 0.000000E+00 15.0350 0
+ 983 1VFB 104 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 984 1VFB 104 LEU C C 0.550000 12.0110 0
+ 985 1VFB 104 LEU O O -0.550000 15.9994 0
+ 986 1VFB 105 GLU N NH1 -0.350000 14.0067 0
+ 987 1VFB 105 GLU H H 0.250000 1.00800 0
+ 988 1VFB 105 GLU CA CH1E 0.100000 13.0190 0
+ 989 1VFB 105 GLU CB CH2E 0.000000E+00 14.0270 0
+ 990 1VFB 105 GLU CG CH2E -0.160000 14.0270 0
+ 991 1VFB 105 GLU CD C 0.360000 12.0110 0
+ 992 1VFB 105 GLU OE1 OC -0.600000 15.9994 0
+ 993 1VFB 105 GLU OE2 OC -0.600000 15.9994 0
+ 994 1VFB 105 GLU C C 0.550000 12.0110 0
+ 995 1VFB 105 GLU O O -0.550000 15.9994 0
+ 996 1VFB 106 ILE N NH1 -0.350000 14.0067 0
+ 997 1VFB 106 ILE H H 0.250000 1.00800 0
+ 998 1VFB 106 ILE CA CH1E 0.100000 13.0190 0
+ 999 1VFB 106 ILE CB CH1E 0.000000E+00 13.0190 0
+ 1000 1VFB 106 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 1001 1VFB 106 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 1002 1VFB 106 ILE CD CH3E 0.000000E+00 15.0350 0
+ 1003 1VFB 106 ILE C C 0.550000 12.0110 0
+ 1004 1VFB 106 ILE O O -0.550000 15.9994 0
+ 1005 1VFB 107 LYS N NH1 -0.350000 14.0067 0
+ 1006 1VFB 107 LYS H H 0.250000 1.00800 0
+ 1007 1VFB 107 LYS CA CH1E 0.100000 13.0190 0
+ 1008 1VFB 107 LYS CB CH2E 0.000000E+00 14.0270 0
+ 1009 1VFB 107 LYS CG CH2E 0.000000E+00 14.0270 0
+ 1010 1VFB 107 LYS CD CH2E 0.000000E+00 14.0270 0
+ 1011 1VFB 107 LYS CE CH2E 0.250000 14.0270 0
+ 1012 1VFB 107 LYS NZ NH3 -0.300000 14.0067 0
+ 1013 1VFB 107 LYS HZ1 HC 0.350000 1.00800 0
+ 1014 1VFB 107 LYS HZ2 HC 0.350000 1.00800 0
+ 1015 1VFB 107 LYS HZ3 HC 0.350000 1.00800 0
+ 1016 1VFB 107 LYS C C 0.550000 12.0110 0
+ 1017 1VFB 107 LYS O O -0.550000 15.9994 0
+ 1018 2VFB 1 GLN N NH1 -0.350000 14.0067 0
+ 1019 2VFB 1 GLN H H 0.250000 1.00800 0
+ 1020 2VFB 1 GLN CA CH1E 0.100000 13.0190 0
+ 1021 2VFB 1 GLN CB CH2E 0.000000E+00 14.0270 0
+ 1022 2VFB 1 GLN CG CH2E 0.000000E+00 14.0270 0
+ 1023 2VFB 1 GLN CD C 0.550000 12.0110 0
+ 1024 2VFB 1 GLN OE1 O -0.550000 15.9994 0
+ 1025 2VFB 1 GLN NE2 NH2 -0.600000 14.0067 0
+ 1026 2VFB 1 GLN HE21 H 0.300000 1.00800 0
+ 1027 2VFB 1 GLN HE22 H 0.300000 1.00800 0
+ 1028 2VFB 1 GLN C C 0.550000 12.0110 0
+ 1029 2VFB 1 GLN O O -0.550000 15.9994 0
+ 1030 2VFB 2 VAL N NH1 -0.350000 14.0067 0
+ 1031 2VFB 2 VAL H H 0.250000 1.00800 0
+ 1032 2VFB 2 VAL CA CH1E 0.100000 13.0190 0
+ 1033 2VFB 2 VAL CB CH1E 0.000000E+00 13.0190 0
+ 1034 2VFB 2 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 1035 2VFB 2 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 1036 2VFB 2 VAL C C 0.550000 12.0110 0
+ 1037 2VFB 2 VAL O O -0.550000 15.9994 0
+ 1038 2VFB 3 GLN N NH1 -0.350000 14.0067 0
+ 1039 2VFB 3 GLN H H 0.250000 1.00800 0
+ 1040 2VFB 3 GLN CA CH1E 0.100000 13.0190 0
+ 1041 2VFB 3 GLN CB CH2E 0.000000E+00 14.0270 0
+ 1042 2VFB 3 GLN CG CH2E 0.000000E+00 14.0270 0
+ 1043 2VFB 3 GLN CD C 0.550000 12.0110 0
+ 1044 2VFB 3 GLN OE1 O -0.550000 15.9994 0
+ 1045 2VFB 3 GLN NE2 NH2 -0.600000 14.0067 0
+ 1046 2VFB 3 GLN HE21 H 0.300000 1.00800 0
+ 1047 2VFB 3 GLN HE22 H 0.300000 1.00800 0
+ 1048 2VFB 3 GLN C C 0.550000 12.0110 0
+ 1049 2VFB 3 GLN O O -0.550000 15.9994 0
+ 1050 2VFB 4 LEU N NH1 -0.350000 14.0067 0
+ 1051 2VFB 4 LEU H H 0.250000 1.00800 0
+ 1052 2VFB 4 LEU CA CH1E 0.100000 13.0190 0
+ 1053 2VFB 4 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1054 2VFB 4 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1055 2VFB 4 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1056 2VFB 4 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1057 2VFB 4 LEU C C 0.550000 12.0110 0
+ 1058 2VFB 4 LEU O O -0.550000 15.9994 0
+ 1059 2VFB 5 GLN N NH1 -0.350000 14.0067 0
+ 1060 2VFB 5 GLN H H 0.250000 1.00800 0
+ 1061 2VFB 5 GLN CA CH1E 0.100000 13.0190 0
+ 1062 2VFB 5 GLN CB CH2E 0.000000E+00 14.0270 0
+ 1063 2VFB 5 GLN CG CH2E 0.000000E+00 14.0270 0
+ 1064 2VFB 5 GLN CD C 0.550000 12.0110 0
+ 1065 2VFB 5 GLN OE1 O -0.550000 15.9994 0
+ 1066 2VFB 5 GLN NE2 NH2 -0.600000 14.0067 0
+ 1067 2VFB 5 GLN HE21 H 0.300000 1.00800 0
+ 1068 2VFB 5 GLN HE22 H 0.300000 1.00800 0
+ 1069 2VFB 5 GLN C C 0.550000 12.0110 0
+ 1070 2VFB 5 GLN O O -0.550000 15.9994 0
+ 1071 2VFB 6 GLU N NH1 -0.350000 14.0067 0
+ 1072 2VFB 6 GLU H H 0.250000 1.00800 0
+ 1073 2VFB 6 GLU CA CH1E 0.100000 13.0190 0
+ 1074 2VFB 6 GLU CB CH2E 0.000000E+00 14.0270 0
+ 1075 2VFB 6 GLU CG CH2E -0.160000 14.0270 0
+ 1076 2VFB 6 GLU CD C 0.360000 12.0110 0
+ 1077 2VFB 6 GLU OE1 OC -0.600000 15.9994 0
+ 1078 2VFB 6 GLU OE2 OC -0.600000 15.9994 0
+ 1079 2VFB 6 GLU C C 0.550000 12.0110 0
+ 1080 2VFB 6 GLU O O -0.550000 15.9994 0
+ 1081 2VFB 7 SER N NH1 -0.350000 14.0067 0
+ 1082 2VFB 7 SER H H 0.250000 1.00800 0
+ 1083 2VFB 7 SER CA CH1E 0.100000 13.0190 0
+ 1084 2VFB 7 SER CB CH2E 0.250000 14.0270 0
+ 1085 2VFB 7 SER OG OH1 -0.650000 15.9994 0
+ 1086 2VFB 7 SER HG H 0.400000 1.00800 0
+ 1087 2VFB 7 SER C C 0.550000 12.0110 0
+ 1088 2VFB 7 SER O O -0.550000 15.9994 0
+ 1089 2VFB 8 GLY N NH1 -0.350000 14.0067 0
+ 1090 2VFB 8 GLY H H 0.250000 1.00800 0
+ 1091 2VFB 8 GLY CA CH2E 0.100000 14.0270 0
+ 1092 2VFB 8 GLY C C 0.550000 12.0110 0
+ 1093 2VFB 8 GLY O O -0.550000 15.9994 0
+ 1094 2VFB 9 PRO N N -0.200000 14.0067 0
+ 1095 2VFB 9 PRO CD CH2E 0.100000 14.0270 0
+ 1096 2VFB 9 PRO CA CH1E 0.100000 13.0190 0
+ 1097 2VFB 9 PRO CB CH2E 0.000000E+00 14.0270 0
+ 1098 2VFB 9 PRO CG CH2E 0.000000E+00 14.0270 0
+ 1099 2VFB 9 PRO C C 0.550000 12.0110 0
+ 1100 2VFB 9 PRO O O -0.550000 15.9994 0
+ 1101 2VFB 10 GLY N NH1 -0.350000 14.0067 0
+ 1102 2VFB 10 GLY H H 0.250000 1.00800 0
+ 1103 2VFB 10 GLY CA CH2E 0.100000 14.0270 0
+ 1104 2VFB 10 GLY C C 0.550000 12.0110 0
+ 1105 2VFB 10 GLY O O -0.550000 15.9994 0
+ 1106 2VFB 11 LEU N NH1 -0.350000 14.0067 0
+ 1107 2VFB 11 LEU H H 0.250000 1.00800 0
+ 1108 2VFB 11 LEU CA CH1E 0.100000 13.0190 0
+ 1109 2VFB 11 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1110 2VFB 11 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1111 2VFB 11 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1112 2VFB 11 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1113 2VFB 11 LEU C C 0.550000 12.0110 0
+ 1114 2VFB 11 LEU O O -0.550000 15.9994 0
+ 1115 2VFB 12 VAL N NH1 -0.350000 14.0067 0
+ 1116 2VFB 12 VAL H H 0.250000 1.00800 0
+ 1117 2VFB 12 VAL CA CH1E 0.100000 13.0190 0
+ 1118 2VFB 12 VAL CB CH1E 0.000000E+00 13.0190 0
+ 1119 2VFB 12 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 1120 2VFB 12 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 1121 2VFB 12 VAL C C 0.550000 12.0110 0
+ 1122 2VFB 12 VAL O O -0.550000 15.9994 0
+ 1123 2VFB 13 ALA N NH1 -0.350000 14.0067 0
+ 1124 2VFB 13 ALA H H 0.250000 1.00800 0
+ 1125 2VFB 13 ALA CA CH1E 0.100000 13.0190 0
+ 1126 2VFB 13 ALA CB CH3E 0.000000E+00 15.0350 0
+ 1127 2VFB 13 ALA C C 0.550000 12.0110 0
+ 1128 2VFB 13 ALA O O -0.550000 15.9994 0
+ 1129 2VFB 14 PRO N N -0.200000 14.0067 0
+ 1130 2VFB 14 PRO CD CH2E 0.100000 14.0270 0
+ 1131 2VFB 14 PRO CA CH1E 0.100000 13.0190 0
+ 1132 2VFB 14 PRO CB CH2E 0.000000E+00 14.0270 0
+ 1133 2VFB 14 PRO CG CH2E 0.000000E+00 14.0270 0
+ 1134 2VFB 14 PRO C C 0.550000 12.0110 0
+ 1135 2VFB 14 PRO O O -0.550000 15.9994 0
+ 1136 2VFB 15 SER N NH1 -0.350000 14.0067 0
+ 1137 2VFB 15 SER H H 0.250000 1.00800 0
+ 1138 2VFB 15 SER CA CH1E 0.100000 13.0190 0
+ 1139 2VFB 15 SER CB CH2E 0.250000 14.0270 0
+ 1140 2VFB 15 SER OG OH1 -0.650000 15.9994 0
+ 1141 2VFB 15 SER HG H 0.400000 1.00800 0
+ 1142 2VFB 15 SER C C 0.550000 12.0110 0
+ 1143 2VFB 15 SER O O -0.550000 15.9994 0
+ 1144 2VFB 16 GLN N NH1 -0.350000 14.0067 0
+ 1145 2VFB 16 GLN H H 0.250000 1.00800 0
+ 1146 2VFB 16 GLN CA CH1E 0.100000 13.0190 0
+ 1147 2VFB 16 GLN CB CH2E 0.000000E+00 14.0270 0
+ 1148 2VFB 16 GLN CG CH2E 0.000000E+00 14.0270 0
+ 1149 2VFB 16 GLN CD C 0.550000 12.0110 0
+ 1150 2VFB 16 GLN OE1 O -0.550000 15.9994 0
+ 1151 2VFB 16 GLN NE2 NH2 -0.600000 14.0067 0
+ 1152 2VFB 16 GLN HE21 H 0.300000 1.00800 0
+ 1153 2VFB 16 GLN HE22 H 0.300000 1.00800 0
+ 1154 2VFB 16 GLN C C 0.550000 12.0110 0
+ 1155 2VFB 16 GLN O O -0.550000 15.9994 0
+ 1156 2VFB 17 SER N NH1 -0.350000 14.0067 0
+ 1157 2VFB 17 SER H H 0.250000 1.00800 0
+ 1158 2VFB 17 SER CA CH1E 0.100000 13.0190 0
+ 1159 2VFB 17 SER CB CH2E 0.250000 14.0270 0
+ 1160 2VFB 17 SER OG OH1 -0.650000 15.9994 0
+ 1161 2VFB 17 SER HG H 0.400000 1.00800 0
+ 1162 2VFB 17 SER C C 0.550000 12.0110 0
+ 1163 2VFB 17 SER O O -0.550000 15.9994 0
+ 1164 2VFB 18 LEU N NH1 -0.350000 14.0067 0
+ 1165 2VFB 18 LEU H H 0.250000 1.00800 0
+ 1166 2VFB 18 LEU CA CH1E 0.100000 13.0190 0
+ 1167 2VFB 18 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1168 2VFB 18 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1169 2VFB 18 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1170 2VFB 18 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1171 2VFB 18 LEU C C 0.550000 12.0110 0
+ 1172 2VFB 18 LEU O O -0.550000 15.9994 0
+ 1173 2VFB 19 SER N NH1 -0.350000 14.0067 0
+ 1174 2VFB 19 SER H H 0.250000 1.00800 0
+ 1175 2VFB 19 SER CA CH1E 0.100000 13.0190 0
+ 1176 2VFB 19 SER CB CH2E 0.250000 14.0270 0
+ 1177 2VFB 19 SER OG OH1 -0.650000 15.9994 0
+ 1178 2VFB 19 SER HG H 0.400000 1.00800 0
+ 1179 2VFB 19 SER C C 0.550000 12.0110 0
+ 1180 2VFB 19 SER O O -0.550000 15.9994 0
+ 1181 2VFB 20 ILE N NH1 -0.350000 14.0067 0
+ 1182 2VFB 20 ILE H H 0.250000 1.00800 0
+ 1183 2VFB 20 ILE CA CH1E 0.100000 13.0190 0
+ 1184 2VFB 20 ILE CB CH1E 0.000000E+00 13.0190 0
+ 1185 2VFB 20 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 1186 2VFB 20 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 1187 2VFB 20 ILE CD CH3E 0.000000E+00 15.0350 0
+ 1188 2VFB 20 ILE C C 0.550000 12.0110 0
+ 1189 2VFB 20 ILE O O -0.550000 15.9994 0
+ 1190 2VFB 21 THR N NH1 -0.350000 14.0067 0
+ 1191 2VFB 21 THR H H 0.250000 1.00800 0
+ 1192 2VFB 21 THR CA CH1E 0.100000 13.0190 0
+ 1193 2VFB 21 THR CB CH1E 0.250000 13.0190 0
+ 1194 2VFB 21 THR OG1 OH1 -0.650000 15.9994 0
+ 1195 2VFB 21 THR HG1 H 0.400000 1.00800 0
+ 1196 2VFB 21 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 1197 2VFB 21 THR C C 0.550000 12.0110 0
+ 1198 2VFB 21 THR O O -0.550000 15.9994 0
+ 1199 2VFB 22 CYS N NH1 -0.350000 14.0067 0
+ 1200 2VFB 22 CYS H H 0.250000 1.00800 0
+ 1201 2VFB 22 CYS CA CH1E 0.100000 13.0190 0
+ 1202 2VFB 22 CYS CB CH2E 0.190000 14.0270 0
+ 1203 2VFB 22 CYS SG SH1E -0.190000 33.0680 0
+ 1204 2VFB 22 CYS C C 0.550000 12.0110 0
+ 1205 2VFB 22 CYS O O -0.550000 15.9994 0
+ 1206 2VFB 23 THR N NH1 -0.350000 14.0067 0
+ 1207 2VFB 23 THR H H 0.250000 1.00800 0
+ 1208 2VFB 23 THR CA CH1E 0.100000 13.0190 0
+ 1209 2VFB 23 THR CB CH1E 0.250000 13.0190 0
+ 1210 2VFB 23 THR OG1 OH1 -0.650000 15.9994 0
+ 1211 2VFB 23 THR HG1 H 0.400000 1.00800 0
+ 1212 2VFB 23 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 1213 2VFB 23 THR C C 0.550000 12.0110 0
+ 1214 2VFB 23 THR O O -0.550000 15.9994 0
+ 1215 2VFB 24 VAL N NH1 -0.350000 14.0067 0
+ 1216 2VFB 24 VAL H H 0.250000 1.00800 0
+ 1217 2VFB 24 VAL CA CH1E 0.100000 13.0190 0
+ 1218 2VFB 24 VAL CB CH1E 0.000000E+00 13.0190 0
+ 1219 2VFB 24 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 1220 2VFB 24 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 1221 2VFB 24 VAL C C 0.550000 12.0110 0
+ 1222 2VFB 24 VAL O O -0.550000 15.9994 0
+ 1223 2VFB 25 SER N NH1 -0.350000 14.0067 0
+ 1224 2VFB 25 SER H H 0.250000 1.00800 0
+ 1225 2VFB 25 SER CA CH1E 0.100000 13.0190 0
+ 1226 2VFB 25 SER CB CH2E 0.250000 14.0270 0
+ 1227 2VFB 25 SER OG OH1 -0.650000 15.9994 0
+ 1228 2VFB 25 SER HG H 0.400000 1.00800 0
+ 1229 2VFB 25 SER C C 0.550000 12.0110 0
+ 1230 2VFB 25 SER O O -0.550000 15.9994 0
+ 1231 2VFB 26 GLY N NH1 -0.350000 14.0067 0
+ 1232 2VFB 26 GLY H H 0.250000 1.00800 0
+ 1233 2VFB 26 GLY CA CH2E 0.100000 14.0270 0
+ 1234 2VFB 26 GLY C C 0.550000 12.0110 0
+ 1235 2VFB 26 GLY O O -0.550000 15.9994 0
+ 1236 2VFB 27 PHE N NH1 -0.350000 14.0067 0
+ 1237 2VFB 27 PHE H H 0.250000 1.00800 0
+ 1238 2VFB 27 PHE CA CH1E 0.100000 13.0190 0
+ 1239 2VFB 27 PHE CB CH2E 0.000000E+00 14.0270 0
+ 1240 2VFB 27 PHE CG C 0.000000E+00 12.0110 0
+ 1241 2VFB 27 PHE CD CR1E 0.000000E+00 13.0190 0
+ 1242 2VFB 27 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 1243 2VFB 27 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 1244 2VFB 27 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 1245 2VFB 27 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 1246 2VFB 27 PHE C C 0.550000 12.0110 0
+ 1247 2VFB 27 PHE O O -0.550000 15.9994 0
+ 1248 2VFB 28 SER N NH1 -0.350000 14.0067 0
+ 1249 2VFB 28 SER H H 0.250000 1.00800 0
+ 1250 2VFB 28 SER CA CH1E 0.100000 13.0190 0
+ 1251 2VFB 28 SER CB CH2E 0.250000 14.0270 0
+ 1252 2VFB 28 SER OG OH1 -0.650000 15.9994 0
+ 1253 2VFB 28 SER HG H 0.400000 1.00800 0
+ 1254 2VFB 28 SER C C 0.550000 12.0110 0
+ 1255 2VFB 28 SER O O -0.550000 15.9994 0
+ 1256 2VFB 29 LEU N NH1 -0.350000 14.0067 0
+ 1257 2VFB 29 LEU H H 0.250000 1.00800 0
+ 1258 2VFB 29 LEU CA CH1E 0.100000 13.0190 0
+ 1259 2VFB 29 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1260 2VFB 29 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1261 2VFB 29 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1262 2VFB 29 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1263 2VFB 29 LEU C C 0.550000 12.0110 0
+ 1264 2VFB 29 LEU O O -0.550000 15.9994 0
+ 1265 2VFB 30 THR N NH1 -0.350000 14.0067 0
+ 1266 2VFB 30 THR H H 0.250000 1.00800 0
+ 1267 2VFB 30 THR CA CH1E 0.100000 13.0190 0
+ 1268 2VFB 30 THR CB CH1E 0.250000 13.0190 0
+ 1269 2VFB 30 THR OG1 OH1 -0.650000 15.9994 0
+ 1270 2VFB 30 THR HG1 H 0.400000 1.00800 0
+ 1271 2VFB 30 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 1272 2VFB 30 THR C C 0.550000 12.0110 0
+ 1273 2VFB 30 THR O O -0.550000 15.9994 0
+ 1274 2VFB 31 GLY N NH1 -0.350000 14.0067 0
+ 1275 2VFB 31 GLY H H 0.250000 1.00800 0
+ 1276 2VFB 31 GLY CA CH2E 0.100000 14.0270 0
+ 1277 2VFB 31 GLY C C 0.550000 12.0110 0
+ 1278 2VFB 31 GLY O O -0.550000 15.9994 0
+ 1279 2VFB 32 TYR N NH1 -0.350000 14.0067 0
+ 1280 2VFB 32 TYR H H 0.250000 1.00800 0
+ 1281 2VFB 32 TYR CA CH1E 0.100000 13.0190 0
+ 1282 2VFB 32 TYR CB CH2E 0.000000E+00 14.0270 0
+ 1283 2VFB 32 TYR CG C 0.000000E+00 12.0110 0
+ 1284 2VFB 32 TYR CD CR1E 0.000000E+00 13.0190 0
+ 1285 2VFB 32 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 1286 2VFB 32 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 1287 2VFB 32 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 1288 2VFB 32 TYR CZ C 0.250000 12.0110 0
+ 1289 2VFB 32 TYR OH OH1 -0.650000 15.9994 0
+ 1290 2VFB 32 TYR HH H 0.400000 1.00800 0
+ 1291 2VFB 32 TYR C C 0.550000 12.0110 0
+ 1292 2VFB 32 TYR O O -0.550000 15.9994 0
+ 1293 2VFB 33 GLY N NH1 -0.350000 14.0067 0
+ 1294 2VFB 33 GLY H H 0.250000 1.00800 0
+ 1295 2VFB 33 GLY CA CH2E 0.100000 14.0270 0
+ 1296 2VFB 33 GLY C C 0.550000 12.0110 0
+ 1297 2VFB 33 GLY O O -0.550000 15.9994 0
+ 1298 2VFB 34 VAL N NH1 -0.350000 14.0067 0
+ 1299 2VFB 34 VAL H H 0.250000 1.00800 0
+ 1300 2VFB 34 VAL CA CH1E 0.100000 13.0190 0
+ 1301 2VFB 34 VAL CB CH1E 0.000000E+00 13.0190 0
+ 1302 2VFB 34 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 1303 2VFB 34 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 1304 2VFB 34 VAL C C 0.550000 12.0110 0
+ 1305 2VFB 34 VAL O O -0.550000 15.9994 0
+ 1306 2VFB 35 ASN N NH1 -0.350000 14.0067 0
+ 1307 2VFB 35 ASN H H 0.250000 1.00800 0
+ 1308 2VFB 35 ASN CA CH1E 0.100000 13.0190 0
+ 1309 2VFB 35 ASN CB CH2E 0.000000E+00 14.0270 0
+ 1310 2VFB 35 ASN CG C 0.550000 12.0110 0
+ 1311 2VFB 35 ASN OD1 O -0.550000 15.9994 0
+ 1312 2VFB 35 ASN ND2 NH2 -0.600000 14.0067 0
+ 1313 2VFB 35 ASN HD21 H 0.300000 1.00800 0
+ 1314 2VFB 35 ASN HD22 H 0.300000 1.00800 0
+ 1315 2VFB 35 ASN C C 0.550000 12.0110 0
+ 1316 2VFB 35 ASN O O -0.550000 15.9994 0
+ 1317 2VFB 36 TRP N NH1 -0.350000 14.0067 0
+ 1318 2VFB 36 TRP H H 0.250000 1.00800 0
+ 1319 2VFB 36 TRP CA CH1E 0.100000 13.0190 0
+ 1320 2VFB 36 TRP CB CH2E 0.000000E+00 14.0270 0
+ 1321 2VFB 36 TRP CG C -0.300000E-01 12.0110 0
+ 1322 2VFB 36 TRP CD2 C 0.100000 12.0110 0
+ 1323 2VFB 36 TRP CE2 C -0.400000E-01 12.0110 0
+ 1324 2VFB 36 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 1325 2VFB 36 TRP CD CR1E 0.600000E-01 13.0190 0
+ 1326 2VFB 36 TRP NE1 NH1 -0.360000 14.0067 0
+ 1327 2VFB 36 TRP HE1 H 0.300000 1.00800 0
+ 1328 2VFB 36 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 1329 2VFB 36 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 1330 2VFB 36 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 1331 2VFB 36 TRP C C 0.550000 12.0110 0
+ 1332 2VFB 36 TRP O O -0.550000 15.9994 0
+ 1333 2VFB 37 VAL N NH1 -0.350000 14.0067 0
+ 1334 2VFB 37 VAL H H 0.250000 1.00800 0
+ 1335 2VFB 37 VAL CA CH1E 0.100000 13.0190 0
+ 1336 2VFB 37 VAL CB CH1E 0.000000E+00 13.0190 0
+ 1337 2VFB 37 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 1338 2VFB 37 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 1339 2VFB 37 VAL C C 0.550000 12.0110 0
+ 1340 2VFB 37 VAL O O -0.550000 15.9994 0
+ 1341 2VFB 38 ARG N NH1 -0.350000 14.0067 0
+ 1342 2VFB 38 ARG H H 0.250000 1.00800 0
+ 1343 2VFB 38 ARG CA CH1E 0.100000 13.0190 0
+ 1344 2VFB 38 ARG CB CH2E 0.000000E+00 14.0270 0
+ 1345 2VFB 38 ARG CG CH2E 0.000000E+00 14.0270 0
+ 1346 2VFB 38 ARG CD CH2E 0.100000 14.0270 0
+ 1347 2VFB 38 ARG NE NH1 -0.400000 14.0067 0
+ 1348 2VFB 38 ARG HE H 0.300000 1.00800 0
+ 1349 2VFB 38 ARG CZ C 0.500000 12.0110 0
+ 1350 2VFB 38 ARG NH1 NC2 -0.450000 14.0067 0
+ 1351 2VFB 38 ARG HH11 HC 0.350000 1.00800 0
+ 1352 2VFB 38 ARG HH12 HC 0.350000 1.00800 0
+ 1353 2VFB 38 ARG NH2 NC2 -0.450000 14.0067 0
+ 1354 2VFB 38 ARG HH21 HC 0.350000 1.00800 0
+ 1355 2VFB 38 ARG HH22 HC 0.350000 1.00800 0
+ 1356 2VFB 38 ARG C C 0.550000 12.0110 0
+ 1357 2VFB 38 ARG O O -0.550000 15.9994 0
+ 1358 2VFB 39 GLN N NH1 -0.350000 14.0067 0
+ 1359 2VFB 39 GLN H H 0.250000 1.00800 0
+ 1360 2VFB 39 GLN CA CH1E 0.100000 13.0190 0
+ 1361 2VFB 39 GLN CB CH2E 0.000000E+00 14.0270 0
+ 1362 2VFB 39 GLN CG CH2E 0.000000E+00 14.0270 0
+ 1363 2VFB 39 GLN CD C 0.550000 12.0110 0
+ 1364 2VFB 39 GLN OE1 O -0.550000 15.9994 0
+ 1365 2VFB 39 GLN NE2 NH2 -0.600000 14.0067 0
+ 1366 2VFB 39 GLN HE21 H 0.300000 1.00800 0
+ 1367 2VFB 39 GLN HE22 H 0.300000 1.00800 0
+ 1368 2VFB 39 GLN C C 0.550000 12.0110 0
+ 1369 2VFB 39 GLN O O -0.550000 15.9994 0
+ 1370 2VFB 40 PRO N N -0.200000 14.0067 0
+ 1371 2VFB 40 PRO CD CH2E 0.100000 14.0270 0
+ 1372 2VFB 40 PRO CA CH1E 0.100000 13.0190 0
+ 1373 2VFB 40 PRO CB CH2E 0.000000E+00 14.0270 0
+ 1374 2VFB 40 PRO CG CH2E 0.000000E+00 14.0270 0
+ 1375 2VFB 40 PRO C C 0.550000 12.0110 0
+ 1376 2VFB 40 PRO O O -0.550000 15.9994 0
+ 1377 2VFB 41 PRO N N -0.200000 14.0067 0
+ 1378 2VFB 41 PRO CD CH2E 0.100000 14.0270 0
+ 1379 2VFB 41 PRO CA CH1E 0.100000 13.0190 0
+ 1380 2VFB 41 PRO CB CH2E 0.000000E+00 14.0270 0
+ 1381 2VFB 41 PRO CG CH2E 0.000000E+00 14.0270 0
+ 1382 2VFB 41 PRO C C 0.550000 12.0110 0
+ 1383 2VFB 41 PRO O O -0.550000 15.9994 0
+ 1384 2VFB 42 GLY N NH1 -0.350000 14.0067 0
+ 1385 2VFB 42 GLY H H 0.250000 1.00800 0
+ 1386 2VFB 42 GLY CA CH2E 0.100000 14.0270 0
+ 1387 2VFB 42 GLY C C 0.550000 12.0110 0
+ 1388 2VFB 42 GLY O O -0.550000 15.9994 0
+ 1389 2VFB 43 LYS N NH1 -0.350000 14.0067 0
+ 1390 2VFB 43 LYS H H 0.250000 1.00800 0
+ 1391 2VFB 43 LYS CA CH1E 0.100000 13.0190 0
+ 1392 2VFB 43 LYS CB CH2E 0.000000E+00 14.0270 0
+ 1393 2VFB 43 LYS CG CH2E 0.000000E+00 14.0270 0
+ 1394 2VFB 43 LYS CD CH2E 0.000000E+00 14.0270 0
+ 1395 2VFB 43 LYS CE CH2E 0.250000 14.0270 0
+ 1396 2VFB 43 LYS NZ NH3 -0.300000 14.0067 0
+ 1397 2VFB 43 LYS HZ1 HC 0.350000 1.00800 0
+ 1398 2VFB 43 LYS HZ2 HC 0.350000 1.00800 0
+ 1399 2VFB 43 LYS HZ3 HC 0.350000 1.00800 0
+ 1400 2VFB 43 LYS C C 0.550000 12.0110 0
+ 1401 2VFB 43 LYS O O -0.550000 15.9994 0
+ 1402 2VFB 44 GLY N NH1 -0.350000 14.0067 0
+ 1403 2VFB 44 GLY H H 0.250000 1.00800 0
+ 1404 2VFB 44 GLY CA CH2E 0.100000 14.0270 0
+ 1405 2VFB 44 GLY C C 0.550000 12.0110 0
+ 1406 2VFB 44 GLY O O -0.550000 15.9994 0
+ 1407 2VFB 45 LEU N NH1 -0.350000 14.0067 0
+ 1408 2VFB 45 LEU H H 0.250000 1.00800 0
+ 1409 2VFB 45 LEU CA CH1E 0.100000 13.0190 0
+ 1410 2VFB 45 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1411 2VFB 45 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1412 2VFB 45 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1413 2VFB 45 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1414 2VFB 45 LEU C C 0.550000 12.0110 0
+ 1415 2VFB 45 LEU O O -0.550000 15.9994 0
+ 1416 2VFB 46 GLU N NH1 -0.350000 14.0067 0
+ 1417 2VFB 46 GLU H H 0.250000 1.00800 0
+ 1418 2VFB 46 GLU CA CH1E 0.100000 13.0190 0
+ 1419 2VFB 46 GLU CB CH2E 0.000000E+00 14.0270 0
+ 1420 2VFB 46 GLU CG CH2E -0.160000 14.0270 0
+ 1421 2VFB 46 GLU CD C 0.360000 12.0110 0
+ 1422 2VFB 46 GLU OE1 OC -0.600000 15.9994 0
+ 1423 2VFB 46 GLU OE2 OC -0.600000 15.9994 0
+ 1424 2VFB 46 GLU C C 0.550000 12.0110 0
+ 1425 2VFB 46 GLU O O -0.550000 15.9994 0
+ 1426 2VFB 47 TRP N NH1 -0.350000 14.0067 0
+ 1427 2VFB 47 TRP H H 0.250000 1.00800 0
+ 1428 2VFB 47 TRP CA CH1E 0.100000 13.0190 0
+ 1429 2VFB 47 TRP CB CH2E 0.000000E+00 14.0270 0
+ 1430 2VFB 47 TRP CG C -0.300000E-01 12.0110 0
+ 1431 2VFB 47 TRP CD2 C 0.100000 12.0110 0
+ 1432 2VFB 47 TRP CE2 C -0.400000E-01 12.0110 0
+ 1433 2VFB 47 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 1434 2VFB 47 TRP CD CR1E 0.600000E-01 13.0190 0
+ 1435 2VFB 47 TRP NE1 NH1 -0.360000 14.0067 0
+ 1436 2VFB 47 TRP HE1 H 0.300000 1.00800 0
+ 1437 2VFB 47 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 1438 2VFB 47 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 1439 2VFB 47 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 1440 2VFB 47 TRP C C 0.550000 12.0110 0
+ 1441 2VFB 47 TRP O O -0.550000 15.9994 0
+ 1442 2VFB 48 LEU N NH1 -0.350000 14.0067 0
+ 1443 2VFB 48 LEU H H 0.250000 1.00800 0
+ 1444 2VFB 48 LEU CA CH1E 0.100000 13.0190 0
+ 1445 2VFB 48 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1446 2VFB 48 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1447 2VFB 48 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1448 2VFB 48 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1449 2VFB 48 LEU C C 0.550000 12.0110 0
+ 1450 2VFB 48 LEU O O -0.550000 15.9994 0
+ 1451 2VFB 49 GLY N NH1 -0.350000 14.0067 0
+ 1452 2VFB 49 GLY H H 0.250000 1.00800 0
+ 1453 2VFB 49 GLY CA CH2E 0.100000 14.0270 0
+ 1454 2VFB 49 GLY C C 0.550000 12.0110 0
+ 1455 2VFB 49 GLY O O -0.550000 15.9994 0
+ 1456 2VFB 50 MET N NH1 -0.350000 14.0067 0
+ 1457 2VFB 50 MET H H 0.250000 1.00800 0
+ 1458 2VFB 50 MET CA CH1E 0.100000 13.0190 0
+ 1459 2VFB 50 MET CB CH2E 0.000000E+00 14.0270 0
+ 1460 2VFB 50 MET CG CH2E 0.600000E-01 14.0270 0
+ 1461 2VFB 50 MET SD S -0.120000 32.0600 0
+ 1462 2VFB 50 MET CE CH3E 0.600000E-01 15.0350 0
+ 1463 2VFB 50 MET C C 0.550000 12.0110 0
+ 1464 2VFB 50 MET O O -0.550000 15.9994 0
+ 1465 2VFB 51 ILE N NH1 -0.350000 14.0067 0
+ 1466 2VFB 51 ILE H H 0.250000 1.00800 0
+ 1467 2VFB 51 ILE CA CH1E 0.100000 13.0190 0
+ 1468 2VFB 51 ILE CB CH1E 0.000000E+00 13.0190 0
+ 1469 2VFB 51 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 1470 2VFB 51 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 1471 2VFB 51 ILE CD CH3E 0.000000E+00 15.0350 0
+ 1472 2VFB 51 ILE C C 0.550000 12.0110 0
+ 1473 2VFB 51 ILE O O -0.550000 15.9994 0
+ 1474 2VFB 52 TRP N NH1 -0.350000 14.0067 0
+ 1475 2VFB 52 TRP H H 0.250000 1.00800 0
+ 1476 2VFB 52 TRP CA CH1E 0.100000 13.0190 0
+ 1477 2VFB 52 TRP CB CH2E 0.000000E+00 14.0270 0
+ 1478 2VFB 52 TRP CG C -0.300000E-01 12.0110 0
+ 1479 2VFB 52 TRP CD2 C 0.100000 12.0110 0
+ 1480 2VFB 52 TRP CE2 C -0.400000E-01 12.0110 0
+ 1481 2VFB 52 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 1482 2VFB 52 TRP CD CR1E 0.600000E-01 13.0190 0
+ 1483 2VFB 52 TRP NE1 NH1 -0.360000 14.0067 0
+ 1484 2VFB 52 TRP HE1 H 0.300000 1.00800 0
+ 1485 2VFB 52 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 1486 2VFB 52 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 1487 2VFB 52 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 1488 2VFB 52 TRP C C 0.550000 12.0110 0
+ 1489 2VFB 52 TRP O O -0.550000 15.9994 0
+ 1490 2VFB 53 GLY N NH1 -0.350000 14.0067 0
+ 1491 2VFB 53 GLY H H 0.250000 1.00800 0
+ 1492 2VFB 53 GLY CA CH2E 0.100000 14.0270 0
+ 1493 2VFB 53 GLY C C 0.550000 12.0110 0
+ 1494 2VFB 53 GLY O O -0.550000 15.9994 0
+ 1495 2VFB 54 ASP N NH1 -0.350000 14.0067 0
+ 1496 2VFB 54 ASP H H 0.250000 1.00800 0
+ 1497 2VFB 54 ASP CA CH1E 0.100000 13.0190 0
+ 1498 2VFB 54 ASP CB CH2E -0.160000 14.0270 0
+ 1499 2VFB 54 ASP CG C 0.360000 12.0110 0
+ 1500 2VFB 54 ASP OD1 OC -0.600000 15.9994 0
+ 1501 2VFB 54 ASP OD2 OC -0.600000 15.9994 0
+ 1502 2VFB 54 ASP C C 0.550000 12.0110 0
+ 1503 2VFB 54 ASP O O -0.550000 15.9994 0
+ 1504 2VFB 55 GLY N NH1 -0.350000 14.0067 0
+ 1505 2VFB 55 GLY H H 0.250000 1.00800 0
+ 1506 2VFB 55 GLY CA CH2E 0.100000 14.0270 0
+ 1507 2VFB 55 GLY C C 0.550000 12.0110 0
+ 1508 2VFB 55 GLY O O -0.550000 15.9994 0
+ 1509 2VFB 56 ASN N NH1 -0.350000 14.0067 0
+ 1510 2VFB 56 ASN H H 0.250000 1.00800 0
+ 1511 2VFB 56 ASN CA CH1E 0.100000 13.0190 0
+ 1512 2VFB 56 ASN CB CH2E 0.000000E+00 14.0270 0
+ 1513 2VFB 56 ASN CG C 0.550000 12.0110 0
+ 1514 2VFB 56 ASN OD1 O -0.550000 15.9994 0
+ 1515 2VFB 56 ASN ND2 NH2 -0.600000 14.0067 0
+ 1516 2VFB 56 ASN HD21 H 0.300000 1.00800 0
+ 1517 2VFB 56 ASN HD22 H 0.300000 1.00800 0
+ 1518 2VFB 56 ASN C C 0.550000 12.0110 0
+ 1519 2VFB 56 ASN O O -0.550000 15.9994 0
+ 1520 2VFB 57 THR N NH1 -0.350000 14.0067 0
+ 1521 2VFB 57 THR H H 0.250000 1.00800 0
+ 1522 2VFB 57 THR CA CH1E 0.100000 13.0190 0
+ 1523 2VFB 57 THR CB CH1E 0.250000 13.0190 0
+ 1524 2VFB 57 THR OG1 OH1 -0.650000 15.9994 0
+ 1525 2VFB 57 THR HG1 H 0.400000 1.00800 0
+ 1526 2VFB 57 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 1527 2VFB 57 THR C C 0.550000 12.0110 0
+ 1528 2VFB 57 THR O O -0.550000 15.9994 0
+ 1529 2VFB 58 ASP N NH1 -0.350000 14.0067 0
+ 1530 2VFB 58 ASP H H 0.250000 1.00800 0
+ 1531 2VFB 58 ASP CA CH1E 0.100000 13.0190 0
+ 1532 2VFB 58 ASP CB CH2E -0.160000 14.0270 0
+ 1533 2VFB 58 ASP CG C 0.360000 12.0110 0
+ 1534 2VFB 58 ASP OD1 OC -0.600000 15.9994 0
+ 1535 2VFB 58 ASP OD2 OC -0.600000 15.9994 0
+ 1536 2VFB 58 ASP C C 0.550000 12.0110 0
+ 1537 2VFB 58 ASP O O -0.550000 15.9994 0
+ 1538 2VFB 59 TYR N NH1 -0.350000 14.0067 0
+ 1539 2VFB 59 TYR H H 0.250000 1.00800 0
+ 1540 2VFB 59 TYR CA CH1E 0.100000 13.0190 0
+ 1541 2VFB 59 TYR CB CH2E 0.000000E+00 14.0270 0
+ 1542 2VFB 59 TYR CG C 0.000000E+00 12.0110 0
+ 1543 2VFB 59 TYR CD CR1E 0.000000E+00 13.0190 0
+ 1544 2VFB 59 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 1545 2VFB 59 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 1546 2VFB 59 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 1547 2VFB 59 TYR CZ C 0.250000 12.0110 0
+ 1548 2VFB 59 TYR OH OH1 -0.650000 15.9994 0
+ 1549 2VFB 59 TYR HH H 0.400000 1.00800 0
+ 1550 2VFB 59 TYR C C 0.550000 12.0110 0
+ 1551 2VFB 59 TYR O O -0.550000 15.9994 0
+ 1552 2VFB 60 ASN N NH1 -0.350000 14.0067 0
+ 1553 2VFB 60 ASN H H 0.250000 1.00800 0
+ 1554 2VFB 60 ASN CA CH1E 0.100000 13.0190 0
+ 1555 2VFB 60 ASN CB CH2E 0.000000E+00 14.0270 0
+ 1556 2VFB 60 ASN CG C 0.550000 12.0110 0
+ 1557 2VFB 60 ASN OD1 O -0.550000 15.9994 0
+ 1558 2VFB 60 ASN ND2 NH2 -0.600000 14.0067 0
+ 1559 2VFB 60 ASN HD21 H 0.300000 1.00800 0
+ 1560 2VFB 60 ASN HD22 H 0.300000 1.00800 0
+ 1561 2VFB 60 ASN C C 0.550000 12.0110 0
+ 1562 2VFB 60 ASN O O -0.550000 15.9994 0
+ 1563 2VFB 61 SER N NH1 -0.350000 14.0067 0
+ 1564 2VFB 61 SER H H 0.250000 1.00800 0
+ 1565 2VFB 61 SER CA CH1E 0.100000 13.0190 0
+ 1566 2VFB 61 SER CB CH2E 0.250000 14.0270 0
+ 1567 2VFB 61 SER OG OH1 -0.650000 15.9994 0
+ 1568 2VFB 61 SER HG H 0.400000 1.00800 0
+ 1569 2VFB 61 SER C C 0.550000 12.0110 0
+ 1570 2VFB 61 SER O O -0.550000 15.9994 0
+ 1571 2VFB 62 ALA N NH1 -0.350000 14.0067 0
+ 1572 2VFB 62 ALA H H 0.250000 1.00800 0
+ 1573 2VFB 62 ALA CA CH1E 0.100000 13.0190 0
+ 1574 2VFB 62 ALA CB CH3E 0.000000E+00 15.0350 0
+ 1575 2VFB 62 ALA C C 0.550000 12.0110 0
+ 1576 2VFB 62 ALA O O -0.550000 15.9994 0
+ 1577 2VFB 63 LEU N NH1 -0.350000 14.0067 0
+ 1578 2VFB 63 LEU H H 0.250000 1.00800 0
+ 1579 2VFB 63 LEU CA CH1E 0.100000 13.0190 0
+ 1580 2VFB 63 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1581 2VFB 63 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1582 2VFB 63 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1583 2VFB 63 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1584 2VFB 63 LEU C C 0.550000 12.0110 0
+ 1585 2VFB 63 LEU O O -0.550000 15.9994 0
+ 1586 2VFB 64 LYS N NH1 -0.350000 14.0067 0
+ 1587 2VFB 64 LYS H H 0.250000 1.00800 0
+ 1588 2VFB 64 LYS CA CH1E 0.100000 13.0190 0
+ 1589 2VFB 64 LYS CB CH2E 0.000000E+00 14.0270 0
+ 1590 2VFB 64 LYS CG CH2E 0.000000E+00 14.0270 0
+ 1591 2VFB 64 LYS CD CH2E 0.000000E+00 14.0270 0
+ 1592 2VFB 64 LYS CE CH2E 0.250000 14.0270 0
+ 1593 2VFB 64 LYS NZ NH3 -0.300000 14.0067 0
+ 1594 2VFB 64 LYS HZ1 HC 0.350000 1.00800 0
+ 1595 2VFB 64 LYS HZ2 HC 0.350000 1.00800 0
+ 1596 2VFB 64 LYS HZ3 HC 0.350000 1.00800 0
+ 1597 2VFB 64 LYS C C 0.550000 12.0110 0
+ 1598 2VFB 64 LYS O O -0.550000 15.9994 0
+ 1599 2VFB 65 SER N NH1 -0.350000 14.0067 0
+ 1600 2VFB 65 SER H H 0.250000 1.00800 0
+ 1601 2VFB 65 SER CA CH1E 0.100000 13.0190 0
+ 1602 2VFB 65 SER CB CH2E 0.250000 14.0270 0
+ 1603 2VFB 65 SER OG OH1 -0.650000 15.9994 0
+ 1604 2VFB 65 SER HG H 0.400000 1.00800 0
+ 1605 2VFB 65 SER C C 0.550000 12.0110 0
+ 1606 2VFB 65 SER O O -0.550000 15.9994 0
+ 1607 2VFB 66 ARG N NH1 -0.350000 14.0067 0
+ 1608 2VFB 66 ARG H H 0.250000 1.00800 0
+ 1609 2VFB 66 ARG CA CH1E 0.100000 13.0190 0
+ 1610 2VFB 66 ARG CB CH2E 0.000000E+00 14.0270 0
+ 1611 2VFB 66 ARG CG CH2E 0.000000E+00 14.0270 0
+ 1612 2VFB 66 ARG CD CH2E 0.100000 14.0270 0
+ 1613 2VFB 66 ARG NE NH1 -0.400000 14.0067 0
+ 1614 2VFB 66 ARG HE H 0.300000 1.00800 0
+ 1615 2VFB 66 ARG CZ C 0.500000 12.0110 0
+ 1616 2VFB 66 ARG NH1 NC2 -0.450000 14.0067 0
+ 1617 2VFB 66 ARG HH11 HC 0.350000 1.00800 0
+ 1618 2VFB 66 ARG HH12 HC 0.350000 1.00800 0
+ 1619 2VFB 66 ARG NH2 NC2 -0.450000 14.0067 0
+ 1620 2VFB 66 ARG HH21 HC 0.350000 1.00800 0
+ 1621 2VFB 66 ARG HH22 HC 0.350000 1.00800 0
+ 1622 2VFB 66 ARG C C 0.550000 12.0110 0
+ 1623 2VFB 66 ARG O O -0.550000 15.9994 0
+ 1624 2VFB 67 LEU N NH1 -0.350000 14.0067 0
+ 1625 2VFB 67 LEU H H 0.250000 1.00800 0
+ 1626 2VFB 67 LEU CA CH1E 0.100000 13.0190 0
+ 1627 2VFB 67 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1628 2VFB 67 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1629 2VFB 67 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1630 2VFB 67 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1631 2VFB 67 LEU C C 0.550000 12.0110 0
+ 1632 2VFB 67 LEU O O -0.550000 15.9994 0
+ 1633 2VFB 68 SER N NH1 -0.350000 14.0067 0
+ 1634 2VFB 68 SER H H 0.250000 1.00800 0
+ 1635 2VFB 68 SER CA CH1E 0.100000 13.0190 0
+ 1636 2VFB 68 SER CB CH2E 0.250000 14.0270 0
+ 1637 2VFB 68 SER OG OH1 -0.650000 15.9994 0
+ 1638 2VFB 68 SER HG H 0.400000 1.00800 0
+ 1639 2VFB 68 SER C C 0.550000 12.0110 0
+ 1640 2VFB 68 SER O O -0.550000 15.9994 0
+ 1641 2VFB 69 ILE N NH1 -0.350000 14.0067 0
+ 1642 2VFB 69 ILE H H 0.250000 1.00800 0
+ 1643 2VFB 69 ILE CA CH1E 0.100000 13.0190 0
+ 1644 2VFB 69 ILE CB CH1E 0.000000E+00 13.0190 0
+ 1645 2VFB 69 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 1646 2VFB 69 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 1647 2VFB 69 ILE CD CH3E 0.000000E+00 15.0350 0
+ 1648 2VFB 69 ILE C C 0.550000 12.0110 0
+ 1649 2VFB 69 ILE O O -0.550000 15.9994 0
+ 1650 2VFB 70 SER N NH1 -0.350000 14.0067 0
+ 1651 2VFB 70 SER H H 0.250000 1.00800 0
+ 1652 2VFB 70 SER CA CH1E 0.100000 13.0190 0
+ 1653 2VFB 70 SER CB CH2E 0.250000 14.0270 0
+ 1654 2VFB 70 SER OG OH1 -0.650000 15.9994 0
+ 1655 2VFB 70 SER HG H 0.400000 1.00800 0
+ 1656 2VFB 70 SER C C 0.550000 12.0110 0
+ 1657 2VFB 70 SER O O -0.550000 15.9994 0
+ 1658 2VFB 71 LYS N NH1 -0.350000 14.0067 0
+ 1659 2VFB 71 LYS H H 0.250000 1.00800 0
+ 1660 2VFB 71 LYS CA CH1E 0.100000 13.0190 0
+ 1661 2VFB 71 LYS CB CH2E 0.000000E+00 14.0270 0
+ 1662 2VFB 71 LYS CG CH2E 0.000000E+00 14.0270 0
+ 1663 2VFB 71 LYS CD CH2E 0.000000E+00 14.0270 0
+ 1664 2VFB 71 LYS CE CH2E 0.250000 14.0270 0
+ 1665 2VFB 71 LYS NZ NH3 -0.300000 14.0067 0
+ 1666 2VFB 71 LYS HZ1 HC 0.350000 1.00800 0
+ 1667 2VFB 71 LYS HZ2 HC 0.350000 1.00800 0
+ 1668 2VFB 71 LYS HZ3 HC 0.350000 1.00800 0
+ 1669 2VFB 71 LYS C C 0.550000 12.0110 0
+ 1670 2VFB 71 LYS O O -0.550000 15.9994 0
+ 1671 2VFB 72 ASP N NH1 -0.350000 14.0067 0
+ 1672 2VFB 72 ASP H H 0.250000 1.00800 0
+ 1673 2VFB 72 ASP CA CH1E 0.100000 13.0190 0
+ 1674 2VFB 72 ASP CB CH2E -0.160000 14.0270 0
+ 1675 2VFB 72 ASP CG C 0.360000 12.0110 0
+ 1676 2VFB 72 ASP OD1 OC -0.600000 15.9994 0
+ 1677 2VFB 72 ASP OD2 OC -0.600000 15.9994 0
+ 1678 2VFB 72 ASP C C 0.550000 12.0110 0
+ 1679 2VFB 72 ASP O O -0.550000 15.9994 0
+ 1680 2VFB 73 ASN N NH1 -0.350000 14.0067 0
+ 1681 2VFB 73 ASN H H 0.250000 1.00800 0
+ 1682 2VFB 73 ASN CA CH1E 0.100000 13.0190 0
+ 1683 2VFB 73 ASN CB CH2E 0.000000E+00 14.0270 0
+ 1684 2VFB 73 ASN CG C 0.550000 12.0110 0
+ 1685 2VFB 73 ASN OD1 O -0.550000 15.9994 0
+ 1686 2VFB 73 ASN ND2 NH2 -0.600000 14.0067 0
+ 1687 2VFB 73 ASN HD21 H 0.300000 1.00800 0
+ 1688 2VFB 73 ASN HD22 H 0.300000 1.00800 0
+ 1689 2VFB 73 ASN C C 0.550000 12.0110 0
+ 1690 2VFB 73 ASN O O -0.550000 15.9994 0
+ 1691 2VFB 74 SER N NH1 -0.350000 14.0067 0
+ 1692 2VFB 74 SER H H 0.250000 1.00800 0
+ 1693 2VFB 74 SER CA CH1E 0.100000 13.0190 0
+ 1694 2VFB 74 SER CB CH2E 0.250000 14.0270 0
+ 1695 2VFB 74 SER OG OH1 -0.650000 15.9994 0
+ 1696 2VFB 74 SER HG H 0.400000 1.00800 0
+ 1697 2VFB 74 SER C C 0.550000 12.0110 0
+ 1698 2VFB 74 SER O O -0.550000 15.9994 0
+ 1699 2VFB 75 LYS N NH1 -0.350000 14.0067 0
+ 1700 2VFB 75 LYS H H 0.250000 1.00800 0
+ 1701 2VFB 75 LYS CA CH1E 0.100000 13.0190 0
+ 1702 2VFB 75 LYS CB CH2E 0.000000E+00 14.0270 0
+ 1703 2VFB 75 LYS CG CH2E 0.000000E+00 14.0270 0
+ 1704 2VFB 75 LYS CD CH2E 0.000000E+00 14.0270 0
+ 1705 2VFB 75 LYS CE CH2E 0.250000 14.0270 0
+ 1706 2VFB 75 LYS NZ NH3 -0.300000 14.0067 0
+ 1707 2VFB 75 LYS HZ1 HC 0.350000 1.00800 0
+ 1708 2VFB 75 LYS HZ2 HC 0.350000 1.00800 0
+ 1709 2VFB 75 LYS HZ3 HC 0.350000 1.00800 0
+ 1710 2VFB 75 LYS C C 0.550000 12.0110 0
+ 1711 2VFB 75 LYS O O -0.550000 15.9994 0
+ 1712 2VFB 76 SER N NH1 -0.350000 14.0067 0
+ 1713 2VFB 76 SER H H 0.250000 1.00800 0
+ 1714 2VFB 76 SER CA CH1E 0.100000 13.0190 0
+ 1715 2VFB 76 SER CB CH2E 0.250000 14.0270 0
+ 1716 2VFB 76 SER OG OH1 -0.650000 15.9994 0
+ 1717 2VFB 76 SER HG H 0.400000 1.00800 0
+ 1718 2VFB 76 SER C C 0.550000 12.0110 0
+ 1719 2VFB 76 SER O O -0.550000 15.9994 0
+ 1720 2VFB 77 GLN N NH1 -0.350000 14.0067 0
+ 1721 2VFB 77 GLN H H 0.250000 1.00800 0
+ 1722 2VFB 77 GLN CA CH1E 0.100000 13.0190 0
+ 1723 2VFB 77 GLN CB CH2E 0.000000E+00 14.0270 0
+ 1724 2VFB 77 GLN CG CH2E 0.000000E+00 14.0270 0
+ 1725 2VFB 77 GLN CD C 0.550000 12.0110 0
+ 1726 2VFB 77 GLN OE1 O -0.550000 15.9994 0
+ 1727 2VFB 77 GLN NE2 NH2 -0.600000 14.0067 0
+ 1728 2VFB 77 GLN HE21 H 0.300000 1.00800 0
+ 1729 2VFB 77 GLN HE22 H 0.300000 1.00800 0
+ 1730 2VFB 77 GLN C C 0.550000 12.0110 0
+ 1731 2VFB 77 GLN O O -0.550000 15.9994 0
+ 1732 2VFB 78 VAL N NH1 -0.350000 14.0067 0
+ 1733 2VFB 78 VAL H H 0.250000 1.00800 0
+ 1734 2VFB 78 VAL CA CH1E 0.100000 13.0190 0
+ 1735 2VFB 78 VAL CB CH1E 0.000000E+00 13.0190 0
+ 1736 2VFB 78 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 1737 2VFB 78 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 1738 2VFB 78 VAL C C 0.550000 12.0110 0
+ 1739 2VFB 78 VAL O O -0.550000 15.9994 0
+ 1740 2VFB 79 PHE N NH1 -0.350000 14.0067 0
+ 1741 2VFB 79 PHE H H 0.250000 1.00800 0
+ 1742 2VFB 79 PHE CA CH1E 0.100000 13.0190 0
+ 1743 2VFB 79 PHE CB CH2E 0.000000E+00 14.0270 0
+ 1744 2VFB 79 PHE CG C 0.000000E+00 12.0110 0
+ 1745 2VFB 79 PHE CD CR1E 0.000000E+00 13.0190 0
+ 1746 2VFB 79 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 1747 2VFB 79 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 1748 2VFB 79 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 1749 2VFB 79 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 1750 2VFB 79 PHE C C 0.550000 12.0110 0
+ 1751 2VFB 79 PHE O O -0.550000 15.9994 0
+ 1752 2VFB 80 LEU N NH1 -0.350000 14.0067 0
+ 1753 2VFB 80 LEU H H 0.250000 1.00800 0
+ 1754 2VFB 80 LEU CA CH1E 0.100000 13.0190 0
+ 1755 2VFB 80 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1756 2VFB 80 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1757 2VFB 80 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1758 2VFB 80 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1759 2VFB 80 LEU C C 0.550000 12.0110 0
+ 1760 2VFB 80 LEU O O -0.550000 15.9994 0
+ 1761 2VFB 81 LYS N NH1 -0.350000 14.0067 0
+ 1762 2VFB 81 LYS H H 0.250000 1.00800 0
+ 1763 2VFB 81 LYS CA CH1E 0.100000 13.0190 0
+ 1764 2VFB 81 LYS CB CH2E 0.000000E+00 14.0270 0
+ 1765 2VFB 81 LYS CG CH2E 0.000000E+00 14.0270 0
+ 1766 2VFB 81 LYS CD CH2E 0.000000E+00 14.0270 0
+ 1767 2VFB 81 LYS CE CH2E 0.250000 14.0270 0
+ 1768 2VFB 81 LYS NZ NH3 -0.300000 14.0067 0
+ 1769 2VFB 81 LYS HZ1 HC 0.350000 1.00800 0
+ 1770 2VFB 81 LYS HZ2 HC 0.350000 1.00800 0
+ 1771 2VFB 81 LYS HZ3 HC 0.350000 1.00800 0
+ 1772 2VFB 81 LYS C C 0.550000 12.0110 0
+ 1773 2VFB 81 LYS O O -0.550000 15.9994 0
+ 1774 2VFB 82 MET N NH1 -0.350000 14.0067 0
+ 1775 2VFB 82 MET H H 0.250000 1.00800 0
+ 1776 2VFB 82 MET CA CH1E 0.100000 13.0190 0
+ 1777 2VFB 82 MET CB CH2E 0.000000E+00 14.0270 0
+ 1778 2VFB 82 MET CG CH2E 0.600000E-01 14.0270 0
+ 1779 2VFB 82 MET SD S -0.120000 32.0600 0
+ 1780 2VFB 82 MET CE CH3E 0.600000E-01 15.0350 0
+ 1781 2VFB 82 MET C C 0.550000 12.0110 0
+ 1782 2VFB 82 MET O O -0.550000 15.9994 0
+ 1783 2VFB 83 ASN N NH1 -0.350000 14.0067 0
+ 1784 2VFB 83 ASN H H 0.250000 1.00800 0
+ 1785 2VFB 83 ASN CA CH1E 0.100000 13.0190 0
+ 1786 2VFB 83 ASN CB CH2E 0.000000E+00 14.0270 0
+ 1787 2VFB 83 ASN CG C 0.550000 12.0110 0
+ 1788 2VFB 83 ASN OD1 O -0.550000 15.9994 0
+ 1789 2VFB 83 ASN ND2 NH2 -0.600000 14.0067 0
+ 1790 2VFB 83 ASN HD21 H 0.300000 1.00800 0
+ 1791 2VFB 83 ASN HD22 H 0.300000 1.00800 0
+ 1792 2VFB 83 ASN C C 0.550000 12.0110 0
+ 1793 2VFB 83 ASN O O -0.550000 15.9994 0
+ 1794 2VFB 84 SER N NH1 -0.350000 14.0067 0
+ 1795 2VFB 84 SER H H 0.250000 1.00800 0
+ 1796 2VFB 84 SER CA CH1E 0.100000 13.0190 0
+ 1797 2VFB 84 SER CB CH2E 0.250000 14.0270 0
+ 1798 2VFB 84 SER OG OH1 -0.650000 15.9994 0
+ 1799 2VFB 84 SER HG H 0.400000 1.00800 0
+ 1800 2VFB 84 SER C C 0.550000 12.0110 0
+ 1801 2VFB 84 SER O O -0.550000 15.9994 0
+ 1802 2VFB 85 LEU N NH1 -0.350000 14.0067 0
+ 1803 2VFB 85 LEU H H 0.250000 1.00800 0
+ 1804 2VFB 85 LEU CA CH1E 0.100000 13.0190 0
+ 1805 2VFB 85 LEU CB CH2E 0.000000E+00 14.0270 0
+ 1806 2VFB 85 LEU CG CH1E 0.000000E+00 13.0190 0
+ 1807 2VFB 85 LEU CD CH3E 0.000000E+00 15.0350 0
+ 1808 2VFB 85 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 1809 2VFB 85 LEU C C 0.550000 12.0110 0
+ 1810 2VFB 85 LEU O O -0.550000 15.9994 0
+ 1811 2VFB 86 HIS N NH1 -0.350000 14.0067 0
+ 1812 2VFB 86 HIS H H 0.250000 1.00800 0
+ 1813 2VFB 86 HIS CA CH1E 0.100000 13.0190 0
+ 1814 2VFB 86 HIS CB CH2E 0.100000 14.0270 0
+ 1815 2VFB 86 HIS CG C 0.150000 12.0110 0
+ 1816 2VFB 86 HIS CD2 CR1E 0.200000 13.0190 0
+ 1817 2VFB 86 HIS ND1 NH1 -0.300000 14.0067 0
+ 1818 2VFB 86 HIS HD1 H 0.350000 1.00800 0
+ 1819 2VFB 86 HIS CE1 CR1E 0.450000 13.0190 0
+ 1820 2VFB 86 HIS NE2 NH1 -0.300000 14.0067 0
+ 1821 2VFB 86 HIS HE2 H 0.350000 1.00800 0
+ 1822 2VFB 86 HIS C C 0.550000 12.0110 0
+ 1823 2VFB 86 HIS O O -0.550000 15.9994 0
+ 1824 2VFB 87 THR N NH1 -0.350000 14.0067 0
+ 1825 2VFB 87 THR H H 0.250000 1.00800 0
+ 1826 2VFB 87 THR CA CH1E 0.100000 13.0190 0
+ 1827 2VFB 87 THR CB CH1E 0.250000 13.0190 0
+ 1828 2VFB 87 THR OG1 OH1 -0.650000 15.9994 0
+ 1829 2VFB 87 THR HG1 H 0.400000 1.00800 0
+ 1830 2VFB 87 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 1831 2VFB 87 THR C C 0.550000 12.0110 0
+ 1832 2VFB 87 THR O O -0.550000 15.9994 0
+ 1833 2VFB 88 ASP N NH1 -0.350000 14.0067 0
+ 1834 2VFB 88 ASP H H 0.250000 1.00800 0
+ 1835 2VFB 88 ASP CA CH1E 0.100000 13.0190 0
+ 1836 2VFB 88 ASP CB CH2E -0.160000 14.0270 0
+ 1837 2VFB 88 ASP CG C 0.360000 12.0110 0
+ 1838 2VFB 88 ASP OD1 OC -0.600000 15.9994 0
+ 1839 2VFB 88 ASP OD2 OC -0.600000 15.9994 0
+ 1840 2VFB 88 ASP C C 0.550000 12.0110 0
+ 1841 2VFB 88 ASP O O -0.550000 15.9994 0
+ 1842 2VFB 89 ASP N NH1 -0.350000 14.0067 0
+ 1843 2VFB 89 ASP H H 0.250000 1.00800 0
+ 1844 2VFB 89 ASP CA CH1E 0.100000 13.0190 0
+ 1845 2VFB 89 ASP CB CH2E -0.160000 14.0270 0
+ 1846 2VFB 89 ASP CG C 0.360000 12.0110 0
+ 1847 2VFB 89 ASP OD1 OC -0.600000 15.9994 0
+ 1848 2VFB 89 ASP OD2 OC -0.600000 15.9994 0
+ 1849 2VFB 89 ASP C C 0.550000 12.0110 0
+ 1850 2VFB 89 ASP O O -0.550000 15.9994 0
+ 1851 2VFB 90 THR N NH1 -0.350000 14.0067 0
+ 1852 2VFB 90 THR H H 0.250000 1.00800 0
+ 1853 2VFB 90 THR CA CH1E 0.100000 13.0190 0
+ 1854 2VFB 90 THR CB CH1E 0.250000 13.0190 0
+ 1855 2VFB 90 THR OG1 OH1 -0.650000 15.9994 0
+ 1856 2VFB 90 THR HG1 H 0.400000 1.00800 0
+ 1857 2VFB 90 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 1858 2VFB 90 THR C C 0.550000 12.0110 0
+ 1859 2VFB 90 THR O O -0.550000 15.9994 0
+ 1860 2VFB 91 ALA N NH1 -0.350000 14.0067 0
+ 1861 2VFB 91 ALA H H 0.250000 1.00800 0
+ 1862 2VFB 91 ALA CA CH1E 0.100000 13.0190 0
+ 1863 2VFB 91 ALA CB CH3E 0.000000E+00 15.0350 0
+ 1864 2VFB 91 ALA C C 0.550000 12.0110 0
+ 1865 2VFB 91 ALA O O -0.550000 15.9994 0
+ 1866 2VFB 92 ARG N NH1 -0.350000 14.0067 0
+ 1867 2VFB 92 ARG H H 0.250000 1.00800 0
+ 1868 2VFB 92 ARG CA CH1E 0.100000 13.0190 0
+ 1869 2VFB 92 ARG CB CH2E 0.000000E+00 14.0270 0
+ 1870 2VFB 92 ARG CG CH2E 0.000000E+00 14.0270 0
+ 1871 2VFB 92 ARG CD CH2E 0.100000 14.0270 0
+ 1872 2VFB 92 ARG NE NH1 -0.400000 14.0067 0
+ 1873 2VFB 92 ARG HE H 0.300000 1.00800 0
+ 1874 2VFB 92 ARG CZ C 0.500000 12.0110 0
+ 1875 2VFB 92 ARG NH1 NC2 -0.450000 14.0067 0
+ 1876 2VFB 92 ARG HH11 HC 0.350000 1.00800 0
+ 1877 2VFB 92 ARG HH12 HC 0.350000 1.00800 0
+ 1878 2VFB 92 ARG NH2 NC2 -0.450000 14.0067 0
+ 1879 2VFB 92 ARG HH21 HC 0.350000 1.00800 0
+ 1880 2VFB 92 ARG HH22 HC 0.350000 1.00800 0
+ 1881 2VFB 92 ARG C C 0.550000 12.0110 0
+ 1882 2VFB 92 ARG O O -0.550000 15.9994 0
+ 1883 2VFB 93 TYR N NH1 -0.350000 14.0067 0
+ 1884 2VFB 93 TYR H H 0.250000 1.00800 0
+ 1885 2VFB 93 TYR CA CH1E 0.100000 13.0190 0
+ 1886 2VFB 93 TYR CB CH2E 0.000000E+00 14.0270 0
+ 1887 2VFB 93 TYR CG C 0.000000E+00 12.0110 0
+ 1888 2VFB 93 TYR CD CR1E 0.000000E+00 13.0190 0
+ 1889 2VFB 93 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 1890 2VFB 93 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 1891 2VFB 93 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 1892 2VFB 93 TYR CZ C 0.250000 12.0110 0
+ 1893 2VFB 93 TYR OH OH1 -0.650000 15.9994 0
+ 1894 2VFB 93 TYR HH H 0.400000 1.00800 0
+ 1895 2VFB 93 TYR C C 0.550000 12.0110 0
+ 1896 2VFB 93 TYR O O -0.550000 15.9994 0
+ 1897 2VFB 94 TYR N NH1 -0.350000 14.0067 0
+ 1898 2VFB 94 TYR H H 0.250000 1.00800 0
+ 1899 2VFB 94 TYR CA CH1E 0.100000 13.0190 0
+ 1900 2VFB 94 TYR CB CH2E 0.000000E+00 14.0270 0
+ 1901 2VFB 94 TYR CG C 0.000000E+00 12.0110 0
+ 1902 2VFB 94 TYR CD CR1E 0.000000E+00 13.0190 0
+ 1903 2VFB 94 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 1904 2VFB 94 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 1905 2VFB 94 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 1906 2VFB 94 TYR CZ C 0.250000 12.0110 0
+ 1907 2VFB 94 TYR OH OH1 -0.650000 15.9994 0
+ 1908 2VFB 94 TYR HH H 0.400000 1.00800 0
+ 1909 2VFB 94 TYR C C 0.550000 12.0110 0
+ 1910 2VFB 94 TYR O O -0.550000 15.9994 0
+ 1911 2VFB 95 CYS N NH1 -0.350000 14.0067 0
+ 1912 2VFB 95 CYS H H 0.250000 1.00800 0
+ 1913 2VFB 95 CYS CA CH1E 0.100000 13.0190 0
+ 1914 2VFB 95 CYS CB CH2E 0.190000 14.0270 0
+ 1915 2VFB 95 CYS SG SH1E -0.190000 33.0680 0
+ 1916 2VFB 95 CYS C C 0.550000 12.0110 0
+ 1917 2VFB 95 CYS O O -0.550000 15.9994 0
+ 1918 2VFB 96 ALA N NH1 -0.350000 14.0067 0
+ 1919 2VFB 96 ALA H H 0.250000 1.00800 0
+ 1920 2VFB 96 ALA CA CH1E 0.100000 13.0190 0
+ 1921 2VFB 96 ALA CB CH3E 0.000000E+00 15.0350 0
+ 1922 2VFB 96 ALA C C 0.550000 12.0110 0
+ 1923 2VFB 96 ALA O O -0.550000 15.9994 0
+ 1924 2VFB 97 ARG N NH1 -0.350000 14.0067 0
+ 1925 2VFB 97 ARG H H 0.250000 1.00800 0
+ 1926 2VFB 97 ARG CA CH1E 0.100000 13.0190 0
+ 1927 2VFB 97 ARG CB CH2E 0.000000E+00 14.0270 0
+ 1928 2VFB 97 ARG CG CH2E 0.000000E+00 14.0270 0
+ 1929 2VFB 97 ARG CD CH2E 0.100000 14.0270 0
+ 1930 2VFB 97 ARG NE NH1 -0.400000 14.0067 0
+ 1931 2VFB 97 ARG HE H 0.300000 1.00800 0
+ 1932 2VFB 97 ARG CZ C 0.500000 12.0110 0
+ 1933 2VFB 97 ARG NH1 NC2 -0.450000 14.0067 0
+ 1934 2VFB 97 ARG HH11 HC 0.350000 1.00800 0
+ 1935 2VFB 97 ARG HH12 HC 0.350000 1.00800 0
+ 1936 2VFB 97 ARG NH2 NC2 -0.450000 14.0067 0
+ 1937 2VFB 97 ARG HH21 HC 0.350000 1.00800 0
+ 1938 2VFB 97 ARG HH22 HC 0.350000 1.00800 0
+ 1939 2VFB 97 ARG C C 0.550000 12.0110 0
+ 1940 2VFB 97 ARG O O -0.550000 15.9994 0
+ 1941 2VFB 98 GLU N NH1 -0.350000 14.0067 0
+ 1942 2VFB 98 GLU H H 0.250000 1.00800 0
+ 1943 2VFB 98 GLU CA CH1E 0.100000 13.0190 0
+ 1944 2VFB 98 GLU CB CH2E 0.000000E+00 14.0270 0
+ 1945 2VFB 98 GLU CG CH2E -0.160000 14.0270 0
+ 1946 2VFB 98 GLU CD C 0.360000 12.0110 0
+ 1947 2VFB 98 GLU OE1 OC -0.600000 15.9994 0
+ 1948 2VFB 98 GLU OE2 OC -0.600000 15.9994 0
+ 1949 2VFB 98 GLU C C 0.550000 12.0110 0
+ 1950 2VFB 98 GLU O O -0.550000 15.9994 0
+ 1951 2VFB 99 ARG N NH1 -0.350000 14.0067 0
+ 1952 2VFB 99 ARG H H 0.250000 1.00800 0
+ 1953 2VFB 99 ARG CA CH1E 0.100000 13.0190 0
+ 1954 2VFB 99 ARG CB CH2E 0.000000E+00 14.0270 0
+ 1955 2VFB 99 ARG CG CH2E 0.000000E+00 14.0270 0
+ 1956 2VFB 99 ARG CD CH2E 0.100000 14.0270 0
+ 1957 2VFB 99 ARG NE NH1 -0.400000 14.0067 0
+ 1958 2VFB 99 ARG HE H 0.300000 1.00800 0
+ 1959 2VFB 99 ARG CZ C 0.500000 12.0110 0
+ 1960 2VFB 99 ARG NH1 NC2 -0.450000 14.0067 0
+ 1961 2VFB 99 ARG HH11 HC 0.350000 1.00800 0
+ 1962 2VFB 99 ARG HH12 HC 0.350000 1.00800 0
+ 1963 2VFB 99 ARG NH2 NC2 -0.450000 14.0067 0
+ 1964 2VFB 99 ARG HH21 HC 0.350000 1.00800 0
+ 1965 2VFB 99 ARG HH22 HC 0.350000 1.00800 0
+ 1966 2VFB 99 ARG C C 0.550000 12.0110 0
+ 1967 2VFB 99 ARG O O -0.550000 15.9994 0
+ 1968 2VFB 100 ASP N NH1 -0.350000 14.0067 0
+ 1969 2VFB 100 ASP H H 0.250000 1.00800 0
+ 1970 2VFB 100 ASP CA CH1E 0.100000 13.0190 0
+ 1971 2VFB 100 ASP CB CH2E -0.160000 14.0270 0
+ 1972 2VFB 100 ASP CG C 0.360000 12.0110 0
+ 1973 2VFB 100 ASP OD1 OC -0.600000 15.9994 0
+ 1974 2VFB 100 ASP OD2 OC -0.600000 15.9994 0
+ 1975 2VFB 100 ASP C C 0.550000 12.0110 0
+ 1976 2VFB 100 ASP O O -0.550000 15.9994 0
+ 1977 2VFB 101 TYR N NH1 -0.350000 14.0067 0
+ 1978 2VFB 101 TYR H H 0.250000 1.00800 0
+ 1979 2VFB 101 TYR CA CH1E 0.100000 13.0190 0
+ 1980 2VFB 101 TYR CB CH2E 0.000000E+00 14.0270 0
+ 1981 2VFB 101 TYR CG C 0.000000E+00 12.0110 0
+ 1982 2VFB 101 TYR CD CR1E 0.000000E+00 13.0190 0
+ 1983 2VFB 101 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 1984 2VFB 101 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 1985 2VFB 101 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 1986 2VFB 101 TYR CZ C 0.250000 12.0110 0
+ 1987 2VFB 101 TYR OH OH1 -0.650000 15.9994 0
+ 1988 2VFB 101 TYR HH H 0.400000 1.00800 0
+ 1989 2VFB 101 TYR C C 0.550000 12.0110 0
+ 1990 2VFB 101 TYR O O -0.550000 15.9994 0
+ 1991 2VFB 102 ARG N NH1 -0.350000 14.0067 0
+ 1992 2VFB 102 ARG H H 0.250000 1.00800 0
+ 1993 2VFB 102 ARG CA CH1E 0.100000 13.0190 0
+ 1994 2VFB 102 ARG CB CH2E 0.000000E+00 14.0270 0
+ 1995 2VFB 102 ARG CG CH2E 0.000000E+00 14.0270 0
+ 1996 2VFB 102 ARG CD CH2E 0.100000 14.0270 0
+ 1997 2VFB 102 ARG NE NH1 -0.400000 14.0067 0
+ 1998 2VFB 102 ARG HE H 0.300000 1.00800 0
+ 1999 2VFB 102 ARG CZ C 0.500000 12.0110 0
+ 2000 2VFB 102 ARG NH1 NC2 -0.450000 14.0067 0
+ 2001 2VFB 102 ARG HH11 HC 0.350000 1.00800 0
+ 2002 2VFB 102 ARG HH12 HC 0.350000 1.00800 0
+ 2003 2VFB 102 ARG NH2 NC2 -0.450000 14.0067 0
+ 2004 2VFB 102 ARG HH21 HC 0.350000 1.00800 0
+ 2005 2VFB 102 ARG HH22 HC 0.350000 1.00800 0
+ 2006 2VFB 102 ARG C C 0.550000 12.0110 0
+ 2007 2VFB 102 ARG O O -0.550000 15.9994 0
+ 2008 2VFB 103 LEU N NH1 -0.350000 14.0067 0
+ 2009 2VFB 103 LEU H H 0.250000 1.00800 0
+ 2010 2VFB 103 LEU CA CH1E 0.100000 13.0190 0
+ 2011 2VFB 103 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2012 2VFB 103 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2013 2VFB 103 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2014 2VFB 103 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2015 2VFB 103 LEU C C 0.550000 12.0110 0
+ 2016 2VFB 103 LEU O O -0.550000 15.9994 0
+ 2017 2VFB 104 ASP N NH1 -0.350000 14.0067 0
+ 2018 2VFB 104 ASP H H 0.250000 1.00800 0
+ 2019 2VFB 104 ASP CA CH1E 0.100000 13.0190 0
+ 2020 2VFB 104 ASP CB CH2E -0.160000 14.0270 0
+ 2021 2VFB 104 ASP CG C 0.360000 12.0110 0
+ 2022 2VFB 104 ASP OD1 OC -0.600000 15.9994 0
+ 2023 2VFB 104 ASP OD2 OC -0.600000 15.9994 0
+ 2024 2VFB 104 ASP C C 0.550000 12.0110 0
+ 2025 2VFB 104 ASP O O -0.550000 15.9994 0
+ 2026 2VFB 105 TYR N NH1 -0.350000 14.0067 0
+ 2027 2VFB 105 TYR H H 0.250000 1.00800 0
+ 2028 2VFB 105 TYR CA CH1E 0.100000 13.0190 0
+ 2029 2VFB 105 TYR CB CH2E 0.000000E+00 14.0270 0
+ 2030 2VFB 105 TYR CG C 0.000000E+00 12.0110 0
+ 2031 2VFB 105 TYR CD CR1E 0.000000E+00 13.0190 0
+ 2032 2VFB 105 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 2033 2VFB 105 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 2034 2VFB 105 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 2035 2VFB 105 TYR CZ C 0.250000 12.0110 0
+ 2036 2VFB 105 TYR OH OH1 -0.650000 15.9994 0
+ 2037 2VFB 105 TYR HH H 0.400000 1.00800 0
+ 2038 2VFB 105 TYR C C 0.550000 12.0110 0
+ 2039 2VFB 105 TYR O O -0.550000 15.9994 0
+ 2040 2VFB 106 TRP N NH1 -0.350000 14.0067 0
+ 2041 2VFB 106 TRP H H 0.250000 1.00800 0
+ 2042 2VFB 106 TRP CA CH1E 0.100000 13.0190 0
+ 2043 2VFB 106 TRP CB CH2E 0.000000E+00 14.0270 0
+ 2044 2VFB 106 TRP CG C -0.300000E-01 12.0110 0
+ 2045 2VFB 106 TRP CD2 C 0.100000 12.0110 0
+ 2046 2VFB 106 TRP CE2 C -0.400000E-01 12.0110 0
+ 2047 2VFB 106 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 2048 2VFB 106 TRP CD CR1E 0.600000E-01 13.0190 0
+ 2049 2VFB 106 TRP NE1 NH1 -0.360000 14.0067 0
+ 2050 2VFB 106 TRP HE1 H 0.300000 1.00800 0
+ 2051 2VFB 106 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 2052 2VFB 106 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 2053 2VFB 106 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 2054 2VFB 106 TRP C C 0.550000 12.0110 0
+ 2055 2VFB 106 TRP O O -0.550000 15.9994 0
+ 2056 2VFB 107 GLY N NH1 -0.350000 14.0067 0
+ 2057 2VFB 107 GLY H H 0.250000 1.00800 0
+ 2058 2VFB 107 GLY CA CH2E 0.100000 14.0270 0
+ 2059 2VFB 107 GLY C C 0.550000 12.0110 0
+ 2060 2VFB 107 GLY O O -0.550000 15.9994 0
+ 2061 2VFB 108 GLN N NH1 -0.350000 14.0067 0
+ 2062 2VFB 108 GLN H H 0.250000 1.00800 0
+ 2063 2VFB 108 GLN CA CH1E 0.100000 13.0190 0
+ 2064 2VFB 108 GLN CB CH2E 0.000000E+00 14.0270 0
+ 2065 2VFB 108 GLN CG CH2E 0.000000E+00 14.0270 0
+ 2066 2VFB 108 GLN CD C 0.550000 12.0110 0
+ 2067 2VFB 108 GLN OE1 O -0.550000 15.9994 0
+ 2068 2VFB 108 GLN NE2 NH2 -0.600000 14.0067 0
+ 2069 2VFB 108 GLN HE21 H 0.300000 1.00800 0
+ 2070 2VFB 108 GLN HE22 H 0.300000 1.00800 0
+ 2071 2VFB 108 GLN C C 0.550000 12.0110 0
+ 2072 2VFB 108 GLN O O -0.550000 15.9994 0
+ 2073 2VFB 109 GLY N NH1 -0.350000 14.0067 0
+ 2074 2VFB 109 GLY H H 0.250000 1.00800 0
+ 2075 2VFB 109 GLY CA CH2E 0.100000 14.0270 0
+ 2076 2VFB 109 GLY C C 0.550000 12.0110 0
+ 2077 2VFB 109 GLY O O -0.550000 15.9994 0
+ 2078 2VFB 110 THR N NH1 -0.350000 14.0067 0
+ 2079 2VFB 110 THR H H 0.250000 1.00800 0
+ 2080 2VFB 110 THR CA CH1E 0.100000 13.0190 0
+ 2081 2VFB 110 THR CB CH1E 0.250000 13.0190 0
+ 2082 2VFB 110 THR OG1 OH1 -0.650000 15.9994 0
+ 2083 2VFB 110 THR HG1 H 0.400000 1.00800 0
+ 2084 2VFB 110 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2085 2VFB 110 THR C C 0.550000 12.0110 0
+ 2086 2VFB 110 THR O O -0.550000 15.9994 0
+ 2087 2VFB 111 THR N NH1 -0.350000 14.0067 0
+ 2088 2VFB 111 THR H H 0.250000 1.00800 0
+ 2089 2VFB 111 THR CA CH1E 0.100000 13.0190 0
+ 2090 2VFB 111 THR CB CH1E 0.250000 13.0190 0
+ 2091 2VFB 111 THR OG1 OH1 -0.650000 15.9994 0
+ 2092 2VFB 111 THR HG1 H 0.400000 1.00800 0
+ 2093 2VFB 111 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2094 2VFB 111 THR C C 0.550000 12.0110 0
+ 2095 2VFB 111 THR O O -0.550000 15.9994 0
+ 2096 2VFB 112 LEU N NH1 -0.350000 14.0067 0
+ 2097 2VFB 112 LEU H H 0.250000 1.00800 0
+ 2098 2VFB 112 LEU CA CH1E 0.100000 13.0190 0
+ 2099 2VFB 112 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2100 2VFB 112 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2101 2VFB 112 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2102 2VFB 112 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2103 2VFB 112 LEU C C 0.550000 12.0110 0
+ 2104 2VFB 112 LEU O O -0.550000 15.9994 0
+ 2105 2VFB 113 THR N NH1 -0.350000 14.0067 0
+ 2106 2VFB 113 THR H H 0.250000 1.00800 0
+ 2107 2VFB 113 THR CA CH1E 0.100000 13.0190 0
+ 2108 2VFB 113 THR CB CH1E 0.250000 13.0190 0
+ 2109 2VFB 113 THR OG1 OH1 -0.650000 15.9994 0
+ 2110 2VFB 113 THR HG1 H 0.400000 1.00800 0
+ 2111 2VFB 113 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2112 2VFB 113 THR C C 0.550000 12.0110 0
+ 2113 2VFB 113 THR O O -0.550000 15.9994 0
+ 2114 2VFB 114 VAL N NH1 -0.350000 14.0067 0
+ 2115 2VFB 114 VAL H H 0.250000 1.00800 0
+ 2116 2VFB 114 VAL CA CH1E 0.100000 13.0190 0
+ 2117 2VFB 114 VAL CB CH1E 0.000000E+00 13.0190 0
+ 2118 2VFB 114 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 2119 2VFB 114 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 2120 2VFB 114 VAL C C 0.550000 12.0110 0
+ 2121 2VFB 114 VAL O O -0.550000 15.9994 0
+ 2122 2VFB 115 SER N NH1 -0.350000 14.0067 0
+ 2123 2VFB 115 SER H H 0.250000 1.00800 0
+ 2124 2VFB 115 SER CA CH1E 0.100000 13.0190 0
+ 2125 2VFB 115 SER CB CH2E 0.250000 14.0270 0
+ 2126 2VFB 115 SER OG OH1 -0.650000 15.9994 0
+ 2127 2VFB 115 SER HG H 0.400000 1.00800 0
+ 2128 2VFB 115 SER C C 0.550000 12.0110 0
+ 2129 2VFB 115 SER O O -0.550000 15.9994 0
+ 2130 2VFB 116 SER N NH1 -0.350000 14.0067 0
+ 2131 2VFB 116 SER H H 0.250000 1.00800 0
+ 2132 2VFB 116 SER CA CH1E 0.100000 13.0190 0
+ 2133 2VFB 116 SER CB CH2E 0.250000 14.0270 0
+ 2134 2VFB 116 SER OG OH1 -0.650000 15.9994 0
+ 2135 2VFB 116 SER HG H 0.400000 1.00800 0
+ 2136 2VFB 116 SER C C 0.550000 12.0110 0
+ 2137 2VFB 116 SER O O -0.550000 15.9994 0
+ 2138 3VFB 1 LYS N NH1 -0.350000 14.0067 0
+ 2139 3VFB 1 LYS H H 0.250000 1.00800 0
+ 2140 3VFB 1 LYS CA CH1E 0.100000 13.0190 0
+ 2141 3VFB 1 LYS CB CH2E 0.000000E+00 14.0270 0
+ 2142 3VFB 1 LYS CG CH2E 0.000000E+00 14.0270 0
+ 2143 3VFB 1 LYS CD CH2E 0.000000E+00 14.0270 0
+ 2144 3VFB 1 LYS CE CH2E 0.250000 14.0270 0
+ 2145 3VFB 1 LYS NZ NH3 -0.300000 14.0067 0
+ 2146 3VFB 1 LYS HZ1 HC 0.350000 1.00800 0
+ 2147 3VFB 1 LYS HZ2 HC 0.350000 1.00800 0
+ 2148 3VFB 1 LYS HZ3 HC 0.350000 1.00800 0
+ 2149 3VFB 1 LYS C C 0.550000 12.0110 0
+ 2150 3VFB 1 LYS O O -0.550000 15.9994 0
+ 2151 3VFB 2 VAL N NH1 -0.350000 14.0067 0
+ 2152 3VFB 2 VAL H H 0.250000 1.00800 0
+ 2153 3VFB 2 VAL CA CH1E 0.100000 13.0190 0
+ 2154 3VFB 2 VAL CB CH1E 0.000000E+00 13.0190 0
+ 2155 3VFB 2 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 2156 3VFB 2 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 2157 3VFB 2 VAL C C 0.550000 12.0110 0
+ 2158 3VFB 2 VAL O O -0.550000 15.9994 0
+ 2159 3VFB 3 PHE N NH1 -0.350000 14.0067 0
+ 2160 3VFB 3 PHE H H 0.250000 1.00800 0
+ 2161 3VFB 3 PHE CA CH1E 0.100000 13.0190 0
+ 2162 3VFB 3 PHE CB CH2E 0.000000E+00 14.0270 0
+ 2163 3VFB 3 PHE CG C 0.000000E+00 12.0110 0
+ 2164 3VFB 3 PHE CD CR1E 0.000000E+00 13.0190 0
+ 2165 3VFB 3 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 2166 3VFB 3 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 2167 3VFB 3 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 2168 3VFB 3 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 2169 3VFB 3 PHE C C 0.550000 12.0110 0
+ 2170 3VFB 3 PHE O O -0.550000 15.9994 0
+ 2171 3VFB 4 GLY N NH1 -0.350000 14.0067 0
+ 2172 3VFB 4 GLY H H 0.250000 1.00800 0
+ 2173 3VFB 4 GLY CA CH2E 0.100000 14.0270 0
+ 2174 3VFB 4 GLY C C 0.550000 12.0110 0
+ 2175 3VFB 4 GLY O O -0.550000 15.9994 0
+ 2176 3VFB 5 ARG N NH1 -0.350000 14.0067 0
+ 2177 3VFB 5 ARG H H 0.250000 1.00800 0
+ 2178 3VFB 5 ARG CA CH1E 0.100000 13.0190 0
+ 2179 3VFB 5 ARG CB CH2E 0.000000E+00 14.0270 0
+ 2180 3VFB 5 ARG CG CH2E 0.000000E+00 14.0270 0
+ 2181 3VFB 5 ARG CD CH2E 0.100000 14.0270 0
+ 2182 3VFB 5 ARG NE NH1 -0.400000 14.0067 0
+ 2183 3VFB 5 ARG HE H 0.300000 1.00800 0
+ 2184 3VFB 5 ARG CZ C 0.500000 12.0110 0
+ 2185 3VFB 5 ARG NH1 NC2 -0.450000 14.0067 0
+ 2186 3VFB 5 ARG HH11 HC 0.350000 1.00800 0
+ 2187 3VFB 5 ARG HH12 HC 0.350000 1.00800 0
+ 2188 3VFB 5 ARG NH2 NC2 -0.450000 14.0067 0
+ 2189 3VFB 5 ARG HH21 HC 0.350000 1.00800 0
+ 2190 3VFB 5 ARG HH22 HC 0.350000 1.00800 0
+ 2191 3VFB 5 ARG C C 0.550000 12.0110 0
+ 2192 3VFB 5 ARG O O -0.550000 15.9994 0
+ 2193 3VFB 6 CYS N NH1 -0.350000 14.0067 0
+ 2194 3VFB 6 CYS H H 0.250000 1.00800 0
+ 2195 3VFB 6 CYS CA CH1E 0.100000 13.0190 0
+ 2196 3VFB 6 CYS CB CH2E 0.190000 14.0270 0
+ 2197 3VFB 6 CYS SG SH1E -0.190000 33.0680 0
+ 2198 3VFB 6 CYS C C 0.550000 12.0110 0
+ 2199 3VFB 6 CYS O O -0.550000 15.9994 0
+ 2200 3VFB 7 GLU N NH1 -0.350000 14.0067 0
+ 2201 3VFB 7 GLU H H 0.250000 1.00800 0
+ 2202 3VFB 7 GLU CA CH1E 0.100000 13.0190 0
+ 2203 3VFB 7 GLU CB CH2E 0.000000E+00 14.0270 0
+ 2204 3VFB 7 GLU CG CH2E -0.160000 14.0270 0
+ 2205 3VFB 7 GLU CD C 0.360000 12.0110 0
+ 2206 3VFB 7 GLU OE1 OC -0.600000 15.9994 0
+ 2207 3VFB 7 GLU OE2 OC -0.600000 15.9994 0
+ 2208 3VFB 7 GLU C C 0.550000 12.0110 0
+ 2209 3VFB 7 GLU O O -0.550000 15.9994 0
+ 2210 3VFB 8 LEU N NH1 -0.350000 14.0067 0
+ 2211 3VFB 8 LEU H H 0.250000 1.00800 0
+ 2212 3VFB 8 LEU CA CH1E 0.100000 13.0190 0
+ 2213 3VFB 8 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2214 3VFB 8 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2215 3VFB 8 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2216 3VFB 8 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2217 3VFB 8 LEU C C 0.550000 12.0110 0
+ 2218 3VFB 8 LEU O O -0.550000 15.9994 0
+ 2219 3VFB 9 ALA N NH1 -0.350000 14.0067 0
+ 2220 3VFB 9 ALA H H 0.250000 1.00800 0
+ 2221 3VFB 9 ALA CA CH1E 0.100000 13.0190 0
+ 2222 3VFB 9 ALA CB CH3E 0.000000E+00 15.0350 0
+ 2223 3VFB 9 ALA C C 0.550000 12.0110 0
+ 2224 3VFB 9 ALA O O -0.550000 15.9994 0
+ 2225 3VFB 10 ALA N NH1 -0.350000 14.0067 0
+ 2226 3VFB 10 ALA H H 0.250000 1.00800 0
+ 2227 3VFB 10 ALA CA CH1E 0.100000 13.0190 0
+ 2228 3VFB 10 ALA CB CH3E 0.000000E+00 15.0350 0
+ 2229 3VFB 10 ALA C C 0.550000 12.0110 0
+ 2230 3VFB 10 ALA O O -0.550000 15.9994 0
+ 2231 3VFB 11 ALA N NH1 -0.350000 14.0067 0
+ 2232 3VFB 11 ALA H H 0.250000 1.00800 0
+ 2233 3VFB 11 ALA CA CH1E 0.100000 13.0190 0
+ 2234 3VFB 11 ALA CB CH3E 0.000000E+00 15.0350 0
+ 2235 3VFB 11 ALA C C 0.550000 12.0110 0
+ 2236 3VFB 11 ALA O O -0.550000 15.9994 0
+ 2237 3VFB 12 MET N NH1 -0.350000 14.0067 0
+ 2238 3VFB 12 MET H H 0.250000 1.00800 0
+ 2239 3VFB 12 MET CA CH1E 0.100000 13.0190 0
+ 2240 3VFB 12 MET CB CH2E 0.000000E+00 14.0270 0
+ 2241 3VFB 12 MET CG CH2E 0.600000E-01 14.0270 0
+ 2242 3VFB 12 MET SD S -0.120000 32.0600 0
+ 2243 3VFB 12 MET CE CH3E 0.600000E-01 15.0350 0
+ 2244 3VFB 12 MET C C 0.550000 12.0110 0
+ 2245 3VFB 12 MET O O -0.550000 15.9994 0
+ 2246 3VFB 13 LYS N NH1 -0.350000 14.0067 0
+ 2247 3VFB 13 LYS H H 0.250000 1.00800 0
+ 2248 3VFB 13 LYS CA CH1E 0.100000 13.0190 0
+ 2249 3VFB 13 LYS CB CH2E 0.000000E+00 14.0270 0
+ 2250 3VFB 13 LYS CG CH2E 0.000000E+00 14.0270 0
+ 2251 3VFB 13 LYS CD CH2E 0.000000E+00 14.0270 0
+ 2252 3VFB 13 LYS CE CH2E 0.250000 14.0270 0
+ 2253 3VFB 13 LYS NZ NH3 -0.300000 14.0067 0
+ 2254 3VFB 13 LYS HZ1 HC 0.350000 1.00800 0
+ 2255 3VFB 13 LYS HZ2 HC 0.350000 1.00800 0
+ 2256 3VFB 13 LYS HZ3 HC 0.350000 1.00800 0
+ 2257 3VFB 13 LYS C C 0.550000 12.0110 0
+ 2258 3VFB 13 LYS O O -0.550000 15.9994 0
+ 2259 3VFB 14 ARG N NH1 -0.350000 14.0067 0
+ 2260 3VFB 14 ARG H H 0.250000 1.00800 0
+ 2261 3VFB 14 ARG CA CH1E 0.100000 13.0190 0
+ 2262 3VFB 14 ARG CB CH2E 0.000000E+00 14.0270 0
+ 2263 3VFB 14 ARG CG CH2E 0.000000E+00 14.0270 0
+ 2264 3VFB 14 ARG CD CH2E 0.100000 14.0270 0
+ 2265 3VFB 14 ARG NE NH1 -0.400000 14.0067 0
+ 2266 3VFB 14 ARG HE H 0.300000 1.00800 0
+ 2267 3VFB 14 ARG CZ C 0.500000 12.0110 0
+ 2268 3VFB 14 ARG NH1 NC2 -0.450000 14.0067 0
+ 2269 3VFB 14 ARG HH11 HC 0.350000 1.00800 0
+ 2270 3VFB 14 ARG HH12 HC 0.350000 1.00800 0
+ 2271 3VFB 14 ARG NH2 NC2 -0.450000 14.0067 0
+ 2272 3VFB 14 ARG HH21 HC 0.350000 1.00800 0
+ 2273 3VFB 14 ARG HH22 HC 0.350000 1.00800 0
+ 2274 3VFB 14 ARG C C 0.550000 12.0110 0
+ 2275 3VFB 14 ARG O O -0.550000 15.9994 0
+ 2276 3VFB 15 HIS N NH1 -0.350000 14.0067 0
+ 2277 3VFB 15 HIS H H 0.250000 1.00800 0
+ 2278 3VFB 15 HIS CA CH1E 0.100000 13.0190 0
+ 2279 3VFB 15 HIS CB CH2E 0.100000 14.0270 0
+ 2280 3VFB 15 HIS CG C 0.150000 12.0110 0
+ 2281 3VFB 15 HIS CD2 CR1E 0.200000 13.0190 0
+ 2282 3VFB 15 HIS ND1 NH1 -0.300000 14.0067 0
+ 2283 3VFB 15 HIS HD1 H 0.350000 1.00800 0
+ 2284 3VFB 15 HIS CE1 CR1E 0.450000 13.0190 0
+ 2285 3VFB 15 HIS NE2 NH1 -0.300000 14.0067 0
+ 2286 3VFB 15 HIS HE2 H 0.350000 1.00800 0
+ 2287 3VFB 15 HIS C C 0.550000 12.0110 0
+ 2288 3VFB 15 HIS O O -0.550000 15.9994 0
+ 2289 3VFB 16 GLY N NH1 -0.350000 14.0067 0
+ 2290 3VFB 16 GLY H H 0.250000 1.00800 0
+ 2291 3VFB 16 GLY CA CH2E 0.100000 14.0270 0
+ 2292 3VFB 16 GLY C C 0.550000 12.0110 0
+ 2293 3VFB 16 GLY O O -0.550000 15.9994 0
+ 2294 3VFB 17 LEU N NH1 -0.350000 14.0067 0
+ 2295 3VFB 17 LEU H H 0.250000 1.00800 0
+ 2296 3VFB 17 LEU CA CH1E 0.100000 13.0190 0
+ 2297 3VFB 17 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2298 3VFB 17 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2299 3VFB 17 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2300 3VFB 17 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2301 3VFB 17 LEU C C 0.550000 12.0110 0
+ 2302 3VFB 17 LEU O O -0.550000 15.9994 0
+ 2303 3VFB 18 ASP N NH1 -0.350000 14.0067 0
+ 2304 3VFB 18 ASP H H 0.250000 1.00800 0
+ 2305 3VFB 18 ASP CA CH1E 0.100000 13.0190 0
+ 2306 3VFB 18 ASP CB CH2E -0.160000 14.0270 0
+ 2307 3VFB 18 ASP CG C 0.360000 12.0110 0
+ 2308 3VFB 18 ASP OD1 OC -0.600000 15.9994 0
+ 2309 3VFB 18 ASP OD2 OC -0.600000 15.9994 0
+ 2310 3VFB 18 ASP C C 0.550000 12.0110 0
+ 2311 3VFB 18 ASP O O -0.550000 15.9994 0
+ 2312 3VFB 19 ASN N NH1 -0.350000 14.0067 0
+ 2313 3VFB 19 ASN H H 0.250000 1.00800 0
+ 2314 3VFB 19 ASN CA CH1E 0.100000 13.0190 0
+ 2315 3VFB 19 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2316 3VFB 19 ASN CG C 0.550000 12.0110 0
+ 2317 3VFB 19 ASN OD1 O -0.550000 15.9994 0
+ 2318 3VFB 19 ASN ND2 NH2 -0.600000 14.0067 0
+ 2319 3VFB 19 ASN HD21 H 0.300000 1.00800 0
+ 2320 3VFB 19 ASN HD22 H 0.300000 1.00800 0
+ 2321 3VFB 19 ASN C C 0.550000 12.0110 0
+ 2322 3VFB 19 ASN O O -0.550000 15.9994 0
+ 2323 3VFB 20 TYR N NH1 -0.350000 14.0067 0
+ 2324 3VFB 20 TYR H H 0.250000 1.00800 0
+ 2325 3VFB 20 TYR CA CH1E 0.100000 13.0190 0
+ 2326 3VFB 20 TYR CB CH2E 0.000000E+00 14.0270 0
+ 2327 3VFB 20 TYR CG C 0.000000E+00 12.0110 0
+ 2328 3VFB 20 TYR CD CR1E 0.000000E+00 13.0190 0
+ 2329 3VFB 20 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 2330 3VFB 20 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 2331 3VFB 20 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 2332 3VFB 20 TYR CZ C 0.250000 12.0110 0
+ 2333 3VFB 20 TYR OH OH1 -0.650000 15.9994 0
+ 2334 3VFB 20 TYR HH H 0.400000 1.00800 0
+ 2335 3VFB 20 TYR C C 0.550000 12.0110 0
+ 2336 3VFB 20 TYR O O -0.550000 15.9994 0
+ 2337 3VFB 21 ARG N NH1 -0.350000 14.0067 0
+ 2338 3VFB 21 ARG H H 0.250000 1.00800 0
+ 2339 3VFB 21 ARG CA CH1E 0.100000 13.0190 0
+ 2340 3VFB 21 ARG CB CH2E 0.000000E+00 14.0270 0
+ 2341 3VFB 21 ARG CG CH2E 0.000000E+00 14.0270 0
+ 2342 3VFB 21 ARG CD CH2E 0.100000 14.0270 0
+ 2343 3VFB 21 ARG NE NH1 -0.400000 14.0067 0
+ 2344 3VFB 21 ARG HE H 0.300000 1.00800 0
+ 2345 3VFB 21 ARG CZ C 0.500000 12.0110 0
+ 2346 3VFB 21 ARG NH1 NC2 -0.450000 14.0067 0
+ 2347 3VFB 21 ARG HH11 HC 0.350000 1.00800 0
+ 2348 3VFB 21 ARG HH12 HC 0.350000 1.00800 0
+ 2349 3VFB 21 ARG NH2 NC2 -0.450000 14.0067 0
+ 2350 3VFB 21 ARG HH21 HC 0.350000 1.00800 0
+ 2351 3VFB 21 ARG HH22 HC 0.350000 1.00800 0
+ 2352 3VFB 21 ARG C C 0.550000 12.0110 0
+ 2353 3VFB 21 ARG O O -0.550000 15.9994 0
+ 2354 3VFB 22 GLY N NH1 -0.350000 14.0067 0
+ 2355 3VFB 22 GLY H H 0.250000 1.00800 0
+ 2356 3VFB 22 GLY CA CH2E 0.100000 14.0270 0
+ 2357 3VFB 22 GLY C C 0.550000 12.0110 0
+ 2358 3VFB 22 GLY O O -0.550000 15.9994 0
+ 2359 3VFB 23 TYR N NH1 -0.350000 14.0067 0
+ 2360 3VFB 23 TYR H H 0.250000 1.00800 0
+ 2361 3VFB 23 TYR CA CH1E 0.100000 13.0190 0
+ 2362 3VFB 23 TYR CB CH2E 0.000000E+00 14.0270 0
+ 2363 3VFB 23 TYR CG C 0.000000E+00 12.0110 0
+ 2364 3VFB 23 TYR CD CR1E 0.000000E+00 13.0190 0
+ 2365 3VFB 23 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 2366 3VFB 23 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 2367 3VFB 23 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 2368 3VFB 23 TYR CZ C 0.250000 12.0110 0
+ 2369 3VFB 23 TYR OH OH1 -0.650000 15.9994 0
+ 2370 3VFB 23 TYR HH H 0.400000 1.00800 0
+ 2371 3VFB 23 TYR C C 0.550000 12.0110 0
+ 2372 3VFB 23 TYR O O -0.550000 15.9994 0
+ 2373 3VFB 24 SER N NH1 -0.350000 14.0067 0
+ 2374 3VFB 24 SER H H 0.250000 1.00800 0
+ 2375 3VFB 24 SER CA CH1E 0.100000 13.0190 0
+ 2376 3VFB 24 SER CB CH2E 0.250000 14.0270 0
+ 2377 3VFB 24 SER OG OH1 -0.650000 15.9994 0
+ 2378 3VFB 24 SER HG H 0.400000 1.00800 0
+ 2379 3VFB 24 SER C C 0.550000 12.0110 0
+ 2380 3VFB 24 SER O O -0.550000 15.9994 0
+ 2381 3VFB 25 LEU N NH1 -0.350000 14.0067 0
+ 2382 3VFB 25 LEU H H 0.250000 1.00800 0
+ 2383 3VFB 25 LEU CA CH1E 0.100000 13.0190 0
+ 2384 3VFB 25 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2385 3VFB 25 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2386 3VFB 25 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2387 3VFB 25 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2388 3VFB 25 LEU C C 0.550000 12.0110 0
+ 2389 3VFB 25 LEU O O -0.550000 15.9994 0
+ 2390 3VFB 26 GLY N NH1 -0.350000 14.0067 0
+ 2391 3VFB 26 GLY H H 0.250000 1.00800 0
+ 2392 3VFB 26 GLY CA CH2E 0.100000 14.0270 0
+ 2393 3VFB 26 GLY C C 0.550000 12.0110 0
+ 2394 3VFB 26 GLY O O -0.550000 15.9994 0
+ 2395 3VFB 27 ASN N NH1 -0.350000 14.0067 0
+ 2396 3VFB 27 ASN H H 0.250000 1.00800 0
+ 2397 3VFB 27 ASN CA CH1E 0.100000 13.0190 0
+ 2398 3VFB 27 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2399 3VFB 27 ASN CG C 0.550000 12.0110 0
+ 2400 3VFB 27 ASN OD1 O -0.550000 15.9994 0
+ 2401 3VFB 27 ASN ND2 NH2 -0.600000 14.0067 0
+ 2402 3VFB 27 ASN HD21 H 0.300000 1.00800 0
+ 2403 3VFB 27 ASN HD22 H 0.300000 1.00800 0
+ 2404 3VFB 27 ASN C C 0.550000 12.0110 0
+ 2405 3VFB 27 ASN O O -0.550000 15.9994 0
+ 2406 3VFB 28 TRP N NH1 -0.350000 14.0067 0
+ 2407 3VFB 28 TRP H H 0.250000 1.00800 0
+ 2408 3VFB 28 TRP CA CH1E 0.100000 13.0190 0
+ 2409 3VFB 28 TRP CB CH2E 0.000000E+00 14.0270 0
+ 2410 3VFB 28 TRP CG C -0.300000E-01 12.0110 0
+ 2411 3VFB 28 TRP CD2 C 0.100000 12.0110 0
+ 2412 3VFB 28 TRP CE2 C -0.400000E-01 12.0110 0
+ 2413 3VFB 28 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 2414 3VFB 28 TRP CD CR1E 0.600000E-01 13.0190 0
+ 2415 3VFB 28 TRP NE1 NH1 -0.360000 14.0067 0
+ 2416 3VFB 28 TRP HE1 H 0.300000 1.00800 0
+ 2417 3VFB 28 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 2418 3VFB 28 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 2419 3VFB 28 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 2420 3VFB 28 TRP C C 0.550000 12.0110 0
+ 2421 3VFB 28 TRP O O -0.550000 15.9994 0
+ 2422 3VFB 29 VAL N NH1 -0.350000 14.0067 0
+ 2423 3VFB 29 VAL H H 0.250000 1.00800 0
+ 2424 3VFB 29 VAL CA CH1E 0.100000 13.0190 0
+ 2425 3VFB 29 VAL CB CH1E 0.000000E+00 13.0190 0
+ 2426 3VFB 29 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 2427 3VFB 29 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 2428 3VFB 29 VAL C C 0.550000 12.0110 0
+ 2429 3VFB 29 VAL O O -0.550000 15.9994 0
+ 2430 3VFB 30 CYS N NH1 -0.350000 14.0067 0
+ 2431 3VFB 30 CYS H H 0.250000 1.00800 0
+ 2432 3VFB 30 CYS CA CH1E 0.100000 13.0190 0
+ 2433 3VFB 30 CYS CB CH2E 0.190000 14.0270 0
+ 2434 3VFB 30 CYS SG SH1E -0.190000 33.0680 0
+ 2435 3VFB 30 CYS C C 0.550000 12.0110 0
+ 2436 3VFB 30 CYS O O -0.550000 15.9994 0
+ 2437 3VFB 31 ALA N NH1 -0.350000 14.0067 0
+ 2438 3VFB 31 ALA H H 0.250000 1.00800 0
+ 2439 3VFB 31 ALA CA CH1E 0.100000 13.0190 0
+ 2440 3VFB 31 ALA CB CH3E 0.000000E+00 15.0350 0
+ 2441 3VFB 31 ALA C C 0.550000 12.0110 0
+ 2442 3VFB 31 ALA O O -0.550000 15.9994 0
+ 2443 3VFB 32 ALA N NH1 -0.350000 14.0067 0
+ 2444 3VFB 32 ALA H H 0.250000 1.00800 0
+ 2445 3VFB 32 ALA CA CH1E 0.100000 13.0190 0
+ 2446 3VFB 32 ALA CB CH3E 0.000000E+00 15.0350 0
+ 2447 3VFB 32 ALA C C 0.550000 12.0110 0
+ 2448 3VFB 32 ALA O O -0.550000 15.9994 0
+ 2449 3VFB 33 LYS N NH1 -0.350000 14.0067 0
+ 2450 3VFB 33 LYS H H 0.250000 1.00800 0
+ 2451 3VFB 33 LYS CA CH1E 0.100000 13.0190 0
+ 2452 3VFB 33 LYS CB CH2E 0.000000E+00 14.0270 0
+ 2453 3VFB 33 LYS CG CH2E 0.000000E+00 14.0270 0
+ 2454 3VFB 33 LYS CD CH2E 0.000000E+00 14.0270 0
+ 2455 3VFB 33 LYS CE CH2E 0.250000 14.0270 0
+ 2456 3VFB 33 LYS NZ NH3 -0.300000 14.0067 0
+ 2457 3VFB 33 LYS HZ1 HC 0.350000 1.00800 0
+ 2458 3VFB 33 LYS HZ2 HC 0.350000 1.00800 0
+ 2459 3VFB 33 LYS HZ3 HC 0.350000 1.00800 0
+ 2460 3VFB 33 LYS C C 0.550000 12.0110 0
+ 2461 3VFB 33 LYS O O -0.550000 15.9994 0
+ 2462 3VFB 34 PHE N NH1 -0.350000 14.0067 0
+ 2463 3VFB 34 PHE H H 0.250000 1.00800 0
+ 2464 3VFB 34 PHE CA CH1E 0.100000 13.0190 0
+ 2465 3VFB 34 PHE CB CH2E 0.000000E+00 14.0270 0
+ 2466 3VFB 34 PHE CG C 0.000000E+00 12.0110 0
+ 2467 3VFB 34 PHE CD CR1E 0.000000E+00 13.0190 0
+ 2468 3VFB 34 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 2469 3VFB 34 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 2470 3VFB 34 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 2471 3VFB 34 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 2472 3VFB 34 PHE C C 0.550000 12.0110 0
+ 2473 3VFB 34 PHE O O -0.550000 15.9994 0
+ 2474 3VFB 35 GLU N NH1 -0.350000 14.0067 0
+ 2475 3VFB 35 GLU H H 0.250000 1.00800 0
+ 2476 3VFB 35 GLU CA CH1E 0.100000 13.0190 0
+ 2477 3VFB 35 GLU CB CH2E 0.000000E+00 14.0270 0
+ 2478 3VFB 35 GLU CG CH2E -0.160000 14.0270 0
+ 2479 3VFB 35 GLU CD C 0.360000 12.0110 0
+ 2480 3VFB 35 GLU OE1 OC -0.600000 15.9994 0
+ 2481 3VFB 35 GLU OE2 OC -0.600000 15.9994 0
+ 2482 3VFB 35 GLU C C 0.550000 12.0110 0
+ 2483 3VFB 35 GLU O O -0.550000 15.9994 0
+ 2484 3VFB 36 SER N NH1 -0.350000 14.0067 0
+ 2485 3VFB 36 SER H H 0.250000 1.00800 0
+ 2486 3VFB 36 SER CA CH1E 0.100000 13.0190 0
+ 2487 3VFB 36 SER CB CH2E 0.250000 14.0270 0
+ 2488 3VFB 36 SER OG OH1 -0.650000 15.9994 0
+ 2489 3VFB 36 SER HG H 0.400000 1.00800 0
+ 2490 3VFB 36 SER C C 0.550000 12.0110 0
+ 2491 3VFB 36 SER O O -0.550000 15.9994 0
+ 2492 3VFB 37 ASN N NH1 -0.350000 14.0067 0
+ 2493 3VFB 37 ASN H H 0.250000 1.00800 0
+ 2494 3VFB 37 ASN CA CH1E 0.100000 13.0190 0
+ 2495 3VFB 37 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2496 3VFB 37 ASN CG C 0.550000 12.0110 0
+ 2497 3VFB 37 ASN OD1 O -0.550000 15.9994 0
+ 2498 3VFB 37 ASN ND2 NH2 -0.600000 14.0067 0
+ 2499 3VFB 37 ASN HD21 H 0.300000 1.00800 0
+ 2500 3VFB 37 ASN HD22 H 0.300000 1.00800 0
+ 2501 3VFB 37 ASN C C 0.550000 12.0110 0
+ 2502 3VFB 37 ASN O O -0.550000 15.9994 0
+ 2503 3VFB 38 PHE N NH1 -0.350000 14.0067 0
+ 2504 3VFB 38 PHE H H 0.250000 1.00800 0
+ 2505 3VFB 38 PHE CA CH1E 0.100000 13.0190 0
+ 2506 3VFB 38 PHE CB CH2E 0.000000E+00 14.0270 0
+ 2507 3VFB 38 PHE CG C 0.000000E+00 12.0110 0
+ 2508 3VFB 38 PHE CD CR1E 0.000000E+00 13.0190 0
+ 2509 3VFB 38 PHE CD2 CR1E 0.000000E+00 13.0190 0
+ 2510 3VFB 38 PHE CE1 CR1E 0.000000E+00 13.0190 0
+ 2511 3VFB 38 PHE CE2 CR1E 0.000000E+00 13.0190 0
+ 2512 3VFB 38 PHE CZ CR1E 0.000000E+00 13.0190 0
+ 2513 3VFB 38 PHE C C 0.550000 12.0110 0
+ 2514 3VFB 38 PHE O O -0.550000 15.9994 0
+ 2515 3VFB 39 ASN N NH1 -0.350000 14.0067 0
+ 2516 3VFB 39 ASN H H 0.250000 1.00800 0
+ 2517 3VFB 39 ASN CA CH1E 0.100000 13.0190 0
+ 2518 3VFB 39 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2519 3VFB 39 ASN CG C 0.550000 12.0110 0
+ 2520 3VFB 39 ASN OD1 O -0.550000 15.9994 0
+ 2521 3VFB 39 ASN ND2 NH2 -0.600000 14.0067 0
+ 2522 3VFB 39 ASN HD21 H 0.300000 1.00800 0
+ 2523 3VFB 39 ASN HD22 H 0.300000 1.00800 0
+ 2524 3VFB 39 ASN C C 0.550000 12.0110 0
+ 2525 3VFB 39 ASN O O -0.550000 15.9994 0
+ 2526 3VFB 40 THR N NH1 -0.350000 14.0067 0
+ 2527 3VFB 40 THR H H 0.250000 1.00800 0
+ 2528 3VFB 40 THR CA CH1E 0.100000 13.0190 0
+ 2529 3VFB 40 THR CB CH1E 0.250000 13.0190 0
+ 2530 3VFB 40 THR OG1 OH1 -0.650000 15.9994 0
+ 2531 3VFB 40 THR HG1 H 0.400000 1.00800 0
+ 2532 3VFB 40 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2533 3VFB 40 THR C C 0.550000 12.0110 0
+ 2534 3VFB 40 THR O O -0.550000 15.9994 0
+ 2535 3VFB 41 GLN N NH1 -0.350000 14.0067 0
+ 2536 3VFB 41 GLN H H 0.250000 1.00800 0
+ 2537 3VFB 41 GLN CA CH1E 0.100000 13.0190 0
+ 2538 3VFB 41 GLN CB CH2E 0.000000E+00 14.0270 0
+ 2539 3VFB 41 GLN CG CH2E 0.000000E+00 14.0270 0
+ 2540 3VFB 41 GLN CD C 0.550000 12.0110 0
+ 2541 3VFB 41 GLN OE1 O -0.550000 15.9994 0
+ 2542 3VFB 41 GLN NE2 NH2 -0.600000 14.0067 0
+ 2543 3VFB 41 GLN HE21 H 0.300000 1.00800 0
+ 2544 3VFB 41 GLN HE22 H 0.300000 1.00800 0
+ 2545 3VFB 41 GLN C C 0.550000 12.0110 0
+ 2546 3VFB 41 GLN O O -0.550000 15.9994 0
+ 2547 3VFB 42 ALA N NH1 -0.350000 14.0067 0
+ 2548 3VFB 42 ALA H H 0.250000 1.00800 0
+ 2549 3VFB 42 ALA CA CH1E 0.100000 13.0190 0
+ 2550 3VFB 42 ALA CB CH3E 0.000000E+00 15.0350 0
+ 2551 3VFB 42 ALA C C 0.550000 12.0110 0
+ 2552 3VFB 42 ALA O O -0.550000 15.9994 0
+ 2553 3VFB 43 THR N NH1 -0.350000 14.0067 0
+ 2554 3VFB 43 THR H H 0.250000 1.00800 0
+ 2555 3VFB 43 THR CA CH1E 0.100000 13.0190 0
+ 2556 3VFB 43 THR CB CH1E 0.250000 13.0190 0
+ 2557 3VFB 43 THR OG1 OH1 -0.650000 15.9994 0
+ 2558 3VFB 43 THR HG1 H 0.400000 1.00800 0
+ 2559 3VFB 43 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2560 3VFB 43 THR C C 0.550000 12.0110 0
+ 2561 3VFB 43 THR O O -0.550000 15.9994 0
+ 2562 3VFB 44 ASN N NH1 -0.350000 14.0067 0
+ 2563 3VFB 44 ASN H H 0.250000 1.00800 0
+ 2564 3VFB 44 ASN CA CH1E 0.100000 13.0190 0
+ 2565 3VFB 44 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2566 3VFB 44 ASN CG C 0.550000 12.0110 0
+ 2567 3VFB 44 ASN OD1 O -0.550000 15.9994 0
+ 2568 3VFB 44 ASN ND2 NH2 -0.600000 14.0067 0
+ 2569 3VFB 44 ASN HD21 H 0.300000 1.00800 0
+ 2570 3VFB 44 ASN HD22 H 0.300000 1.00800 0
+ 2571 3VFB 44 ASN C C 0.550000 12.0110 0
+ 2572 3VFB 44 ASN O O -0.550000 15.9994 0
+ 2573 3VFB 45 ARG N NH1 -0.350000 14.0067 0
+ 2574 3VFB 45 ARG H H 0.250000 1.00800 0
+ 2575 3VFB 45 ARG CA CH1E 0.100000 13.0190 0
+ 2576 3VFB 45 ARG CB CH2E 0.000000E+00 14.0270 0
+ 2577 3VFB 45 ARG CG CH2E 0.000000E+00 14.0270 0
+ 2578 3VFB 45 ARG CD CH2E 0.100000 14.0270 0
+ 2579 3VFB 45 ARG NE NH1 -0.400000 14.0067 0
+ 2580 3VFB 45 ARG HE H 0.300000 1.00800 0
+ 2581 3VFB 45 ARG CZ C 0.500000 12.0110 0
+ 2582 3VFB 45 ARG NH1 NC2 -0.450000 14.0067 0
+ 2583 3VFB 45 ARG HH11 HC 0.350000 1.00800 0
+ 2584 3VFB 45 ARG HH12 HC 0.350000 1.00800 0
+ 2585 3VFB 45 ARG NH2 NC2 -0.450000 14.0067 0
+ 2586 3VFB 45 ARG HH21 HC 0.350000 1.00800 0
+ 2587 3VFB 45 ARG HH22 HC 0.350000 1.00800 0
+ 2588 3VFB 45 ARG C C 0.550000 12.0110 0
+ 2589 3VFB 45 ARG O O -0.550000 15.9994 0
+ 2590 3VFB 46 ASN N NH1 -0.350000 14.0067 0
+ 2591 3VFB 46 ASN H H 0.250000 1.00800 0
+ 2592 3VFB 46 ASN CA CH1E 0.100000 13.0190 0
+ 2593 3VFB 46 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2594 3VFB 46 ASN CG C 0.550000 12.0110 0
+ 2595 3VFB 46 ASN OD1 O -0.550000 15.9994 0
+ 2596 3VFB 46 ASN ND2 NH2 -0.600000 14.0067 0
+ 2597 3VFB 46 ASN HD21 H 0.300000 1.00800 0
+ 2598 3VFB 46 ASN HD22 H 0.300000 1.00800 0
+ 2599 3VFB 46 ASN C C 0.550000 12.0110 0
+ 2600 3VFB 46 ASN O O -0.550000 15.9994 0
+ 2601 3VFB 47 THR N NH1 -0.350000 14.0067 0
+ 2602 3VFB 47 THR H H 0.250000 1.00800 0
+ 2603 3VFB 47 THR CA CH1E 0.100000 13.0190 0
+ 2604 3VFB 47 THR CB CH1E 0.250000 13.0190 0
+ 2605 3VFB 47 THR OG1 OH1 -0.650000 15.9994 0
+ 2606 3VFB 47 THR HG1 H 0.400000 1.00800 0
+ 2607 3VFB 47 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2608 3VFB 47 THR C C 0.550000 12.0110 0
+ 2609 3VFB 47 THR O O -0.550000 15.9994 0
+ 2610 3VFB 48 ASP N NH1 -0.350000 14.0067 0
+ 2611 3VFB 48 ASP H H 0.250000 1.00800 0
+ 2612 3VFB 48 ASP CA CH1E 0.100000 13.0190 0
+ 2613 3VFB 48 ASP CB CH2E -0.160000 14.0270 0
+ 2614 3VFB 48 ASP CG C 0.360000 12.0110 0
+ 2615 3VFB 48 ASP OD1 OC -0.600000 15.9994 0
+ 2616 3VFB 48 ASP OD2 OC -0.600000 15.9994 0
+ 2617 3VFB 48 ASP C C 0.550000 12.0110 0
+ 2618 3VFB 48 ASP O O -0.550000 15.9994 0
+ 2619 3VFB 49 GLY N NH1 -0.350000 14.0067 0
+ 2620 3VFB 49 GLY H H 0.250000 1.00800 0
+ 2621 3VFB 49 GLY CA CH2E 0.100000 14.0270 0
+ 2622 3VFB 49 GLY C C 0.550000 12.0110 0
+ 2623 3VFB 49 GLY O O -0.550000 15.9994 0
+ 2624 3VFB 50 SER N NH1 -0.350000 14.0067 0
+ 2625 3VFB 50 SER H H 0.250000 1.00800 0
+ 2626 3VFB 50 SER CA CH1E 0.100000 13.0190 0
+ 2627 3VFB 50 SER CB CH2E 0.250000 14.0270 0
+ 2628 3VFB 50 SER OG OH1 -0.650000 15.9994 0
+ 2629 3VFB 50 SER HG H 0.400000 1.00800 0
+ 2630 3VFB 50 SER C C 0.550000 12.0110 0
+ 2631 3VFB 50 SER O O -0.550000 15.9994 0
+ 2632 3VFB 51 THR N NH1 -0.350000 14.0067 0
+ 2633 3VFB 51 THR H H 0.250000 1.00800 0
+ 2634 3VFB 51 THR CA CH1E 0.100000 13.0190 0
+ 2635 3VFB 51 THR CB CH1E 0.250000 13.0190 0
+ 2636 3VFB 51 THR OG1 OH1 -0.650000 15.9994 0
+ 2637 3VFB 51 THR HG1 H 0.400000 1.00800 0
+ 2638 3VFB 51 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2639 3VFB 51 THR C C 0.550000 12.0110 0
+ 2640 3VFB 51 THR O O -0.550000 15.9994 0
+ 2641 3VFB 52 ASP N NH1 -0.350000 14.0067 0
+ 2642 3VFB 52 ASP H H 0.250000 1.00800 0
+ 2643 3VFB 52 ASP CA CH1E 0.100000 13.0190 0
+ 2644 3VFB 52 ASP CB CH2E -0.160000 14.0270 0
+ 2645 3VFB 52 ASP CG C 0.360000 12.0110 0
+ 2646 3VFB 52 ASP OD1 OC -0.600000 15.9994 0
+ 2647 3VFB 52 ASP OD2 OC -0.600000 15.9994 0
+ 2648 3VFB 52 ASP C C 0.550000 12.0110 0
+ 2649 3VFB 52 ASP O O -0.550000 15.9994 0
+ 2650 3VFB 53 TYR N NH1 -0.350000 14.0067 0
+ 2651 3VFB 53 TYR H H 0.250000 1.00800 0
+ 2652 3VFB 53 TYR CA CH1E 0.100000 13.0190 0
+ 2653 3VFB 53 TYR CB CH2E 0.000000E+00 14.0270 0
+ 2654 3VFB 53 TYR CG C 0.000000E+00 12.0110 0
+ 2655 3VFB 53 TYR CD CR1E 0.000000E+00 13.0190 0
+ 2656 3VFB 53 TYR CE1 CR1E 0.000000E+00 13.0190 0
+ 2657 3VFB 53 TYR CD2 CR1E 0.000000E+00 13.0190 0
+ 2658 3VFB 53 TYR CE2 CR1E 0.000000E+00 13.0190 0
+ 2659 3VFB 53 TYR CZ C 0.250000 12.0110 0
+ 2660 3VFB 53 TYR OH OH1 -0.650000 15.9994 0
+ 2661 3VFB 53 TYR HH H 0.400000 1.00800 0
+ 2662 3VFB 53 TYR C C 0.550000 12.0110 0
+ 2663 3VFB 53 TYR O O -0.550000 15.9994 0
+ 2664 3VFB 54 GLY N NH1 -0.350000 14.0067 0
+ 2665 3VFB 54 GLY H H 0.250000 1.00800 0
+ 2666 3VFB 54 GLY CA CH2E 0.100000 14.0270 0
+ 2667 3VFB 54 GLY C C 0.550000 12.0110 0
+ 2668 3VFB 54 GLY O O -0.550000 15.9994 0
+ 2669 3VFB 55 ILE N NH1 -0.350000 14.0067 0
+ 2670 3VFB 55 ILE H H 0.250000 1.00800 0
+ 2671 3VFB 55 ILE CA CH1E 0.100000 13.0190 0
+ 2672 3VFB 55 ILE CB CH1E 0.000000E+00 13.0190 0
+ 2673 3VFB 55 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 2674 3VFB 55 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 2675 3VFB 55 ILE CD CH3E 0.000000E+00 15.0350 0
+ 2676 3VFB 55 ILE C C 0.550000 12.0110 0
+ 2677 3VFB 55 ILE O O -0.550000 15.9994 0
+ 2678 3VFB 56 LEU N NH1 -0.350000 14.0067 0
+ 2679 3VFB 56 LEU H H 0.250000 1.00800 0
+ 2680 3VFB 56 LEU CA CH1E 0.100000 13.0190 0
+ 2681 3VFB 56 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2682 3VFB 56 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2683 3VFB 56 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2684 3VFB 56 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2685 3VFB 56 LEU C C 0.550000 12.0110 0
+ 2686 3VFB 56 LEU O O -0.550000 15.9994 0
+ 2687 3VFB 57 GLN N NH1 -0.350000 14.0067 0
+ 2688 3VFB 57 GLN H H 0.250000 1.00800 0
+ 2689 3VFB 57 GLN CA CH1E 0.100000 13.0190 0
+ 2690 3VFB 57 GLN CB CH2E 0.000000E+00 14.0270 0
+ 2691 3VFB 57 GLN CG CH2E 0.000000E+00 14.0270 0
+ 2692 3VFB 57 GLN CD C 0.550000 12.0110 0
+ 2693 3VFB 57 GLN OE1 O -0.550000 15.9994 0
+ 2694 3VFB 57 GLN NE2 NH2 -0.600000 14.0067 0
+ 2695 3VFB 57 GLN HE21 H 0.300000 1.00800 0
+ 2696 3VFB 57 GLN HE22 H 0.300000 1.00800 0
+ 2697 3VFB 57 GLN C C 0.550000 12.0110 0
+ 2698 3VFB 57 GLN O O -0.550000 15.9994 0
+ 2699 3VFB 58 ILE N NH1 -0.350000 14.0067 0
+ 2700 3VFB 58 ILE H H 0.250000 1.00800 0
+ 2701 3VFB 58 ILE CA CH1E 0.100000 13.0190 0
+ 2702 3VFB 58 ILE CB CH1E 0.000000E+00 13.0190 0
+ 2703 3VFB 58 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 2704 3VFB 58 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 2705 3VFB 58 ILE CD CH3E 0.000000E+00 15.0350 0
+ 2706 3VFB 58 ILE C C 0.550000 12.0110 0
+ 2707 3VFB 58 ILE O O -0.550000 15.9994 0
+ 2708 3VFB 59 ASN N NH1 -0.350000 14.0067 0
+ 2709 3VFB 59 ASN H H 0.250000 1.00800 0
+ 2710 3VFB 59 ASN CA CH1E 0.100000 13.0190 0
+ 2711 3VFB 59 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2712 3VFB 59 ASN CG C 0.550000 12.0110 0
+ 2713 3VFB 59 ASN OD1 O -0.550000 15.9994 0
+ 2714 3VFB 59 ASN ND2 NH2 -0.600000 14.0067 0
+ 2715 3VFB 59 ASN HD21 H 0.300000 1.00800 0
+ 2716 3VFB 59 ASN HD22 H 0.300000 1.00800 0
+ 2717 3VFB 59 ASN C C 0.550000 12.0110 0
+ 2718 3VFB 59 ASN O O -0.550000 15.9994 0
+ 2719 3VFB 60 SER N NH1 -0.350000 14.0067 0
+ 2720 3VFB 60 SER H H 0.250000 1.00800 0
+ 2721 3VFB 60 SER CA CH1E 0.100000 13.0190 0
+ 2722 3VFB 60 SER CB CH2E 0.250000 14.0270 0
+ 2723 3VFB 60 SER OG OH1 -0.650000 15.9994 0
+ 2724 3VFB 60 SER HG H 0.400000 1.00800 0
+ 2725 3VFB 60 SER C C 0.550000 12.0110 0
+ 2726 3VFB 60 SER O O -0.550000 15.9994 0
+ 2727 3VFB 61 ARG N NH1 -0.350000 14.0067 0
+ 2728 3VFB 61 ARG H H 0.250000 1.00800 0
+ 2729 3VFB 61 ARG CA CH1E 0.100000 13.0190 0
+ 2730 3VFB 61 ARG CB CH2E 0.000000E+00 14.0270 0
+ 2731 3VFB 61 ARG CG CH2E 0.000000E+00 14.0270 0
+ 2732 3VFB 61 ARG CD CH2E 0.100000 14.0270 0
+ 2733 3VFB 61 ARG NE NH1 -0.400000 14.0067 0
+ 2734 3VFB 61 ARG HE H 0.300000 1.00800 0
+ 2735 3VFB 61 ARG CZ C 0.500000 12.0110 0
+ 2736 3VFB 61 ARG NH1 NC2 -0.450000 14.0067 0
+ 2737 3VFB 61 ARG HH11 HC 0.350000 1.00800 0
+ 2738 3VFB 61 ARG HH12 HC 0.350000 1.00800 0
+ 2739 3VFB 61 ARG NH2 NC2 -0.450000 14.0067 0
+ 2740 3VFB 61 ARG HH21 HC 0.350000 1.00800 0
+ 2741 3VFB 61 ARG HH22 HC 0.350000 1.00800 0
+ 2742 3VFB 61 ARG C C 0.550000 12.0110 0
+ 2743 3VFB 61 ARG O O -0.550000 15.9994 0
+ 2744 3VFB 62 TRP N NH1 -0.350000 14.0067 0
+ 2745 3VFB 62 TRP H H 0.250000 1.00800 0
+ 2746 3VFB 62 TRP CA CH1E 0.100000 13.0190 0
+ 2747 3VFB 62 TRP CB CH2E 0.000000E+00 14.0270 0
+ 2748 3VFB 62 TRP CG C -0.300000E-01 12.0110 0
+ 2749 3VFB 62 TRP CD2 C 0.100000 12.0110 0
+ 2750 3VFB 62 TRP CE2 C -0.400000E-01 12.0110 0
+ 2751 3VFB 62 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 2752 3VFB 62 TRP CD CR1E 0.600000E-01 13.0190 0
+ 2753 3VFB 62 TRP NE1 NH1 -0.360000 14.0067 0
+ 2754 3VFB 62 TRP HE1 H 0.300000 1.00800 0
+ 2755 3VFB 62 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 2756 3VFB 62 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 2757 3VFB 62 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 2758 3VFB 62 TRP C C 0.550000 12.0110 0
+ 2759 3VFB 62 TRP O O -0.550000 15.9994 0
+ 2760 3VFB 63 TRP N NH1 -0.350000 14.0067 0
+ 2761 3VFB 63 TRP H H 0.250000 1.00800 0
+ 2762 3VFB 63 TRP CA CH1E 0.100000 13.0190 0
+ 2763 3VFB 63 TRP CB CH2E 0.000000E+00 14.0270 0
+ 2764 3VFB 63 TRP CG C -0.300000E-01 12.0110 0
+ 2765 3VFB 63 TRP CD2 C 0.100000 12.0110 0
+ 2766 3VFB 63 TRP CE2 C -0.400000E-01 12.0110 0
+ 2767 3VFB 63 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 2768 3VFB 63 TRP CD CR1E 0.600000E-01 13.0190 0
+ 2769 3VFB 63 TRP NE1 NH1 -0.360000 14.0067 0
+ 2770 3VFB 63 TRP HE1 H 0.300000 1.00800 0
+ 2771 3VFB 63 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 2772 3VFB 63 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 2773 3VFB 63 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 2774 3VFB 63 TRP C C 0.550000 12.0110 0
+ 2775 3VFB 63 TRP O O -0.550000 15.9994 0
+ 2776 3VFB 64 CYS N NH1 -0.350000 14.0067 0
+ 2777 3VFB 64 CYS H H 0.250000 1.00800 0
+ 2778 3VFB 64 CYS CA CH1E 0.100000 13.0190 0
+ 2779 3VFB 64 CYS CB CH2E 0.190000 14.0270 0
+ 2780 3VFB 64 CYS SG SH1E -0.190000 33.0680 0
+ 2781 3VFB 64 CYS C C 0.550000 12.0110 0
+ 2782 3VFB 64 CYS O O -0.550000 15.9994 0
+ 2783 3VFB 65 ASN N NH1 -0.350000 14.0067 0
+ 2784 3VFB 65 ASN H H 0.250000 1.00800 0
+ 2785 3VFB 65 ASN CA CH1E 0.100000 13.0190 0
+ 2786 3VFB 65 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2787 3VFB 65 ASN CG C 0.550000 12.0110 0
+ 2788 3VFB 65 ASN OD1 O -0.550000 15.9994 0
+ 2789 3VFB 65 ASN ND2 NH2 -0.600000 14.0067 0
+ 2790 3VFB 65 ASN HD21 H 0.300000 1.00800 0
+ 2791 3VFB 65 ASN HD22 H 0.300000 1.00800 0
+ 2792 3VFB 65 ASN C C 0.550000 12.0110 0
+ 2793 3VFB 65 ASN O O -0.550000 15.9994 0
+ 2794 3VFB 66 ASP N NH1 -0.350000 14.0067 0
+ 2795 3VFB 66 ASP H H 0.250000 1.00800 0
+ 2796 3VFB 66 ASP CA CH1E 0.100000 13.0190 0
+ 2797 3VFB 66 ASP CB CH2E -0.160000 14.0270 0
+ 2798 3VFB 66 ASP CG C 0.360000 12.0110 0
+ 2799 3VFB 66 ASP OD1 OC -0.600000 15.9994 0
+ 2800 3VFB 66 ASP OD2 OC -0.600000 15.9994 0
+ 2801 3VFB 66 ASP C C 0.550000 12.0110 0
+ 2802 3VFB 66 ASP O O -0.550000 15.9994 0
+ 2803 3VFB 67 GLY N NH1 -0.350000 14.0067 0
+ 2804 3VFB 67 GLY H H 0.250000 1.00800 0
+ 2805 3VFB 67 GLY CA CH2E 0.100000 14.0270 0
+ 2806 3VFB 67 GLY C C 0.550000 12.0110 0
+ 2807 3VFB 67 GLY O O -0.550000 15.9994 0
+ 2808 3VFB 68 ARG N NH1 -0.350000 14.0067 0
+ 2809 3VFB 68 ARG H H 0.250000 1.00800 0
+ 2810 3VFB 68 ARG CA CH1E 0.100000 13.0190 0
+ 2811 3VFB 68 ARG CB CH2E 0.000000E+00 14.0270 0
+ 2812 3VFB 68 ARG CG CH2E 0.000000E+00 14.0270 0
+ 2813 3VFB 68 ARG CD CH2E 0.100000 14.0270 0
+ 2814 3VFB 68 ARG NE NH1 -0.400000 14.0067 0
+ 2815 3VFB 68 ARG HE H 0.300000 1.00800 0
+ 2816 3VFB 68 ARG CZ C 0.500000 12.0110 0
+ 2817 3VFB 68 ARG NH1 NC2 -0.450000 14.0067 0
+ 2818 3VFB 68 ARG HH11 HC 0.350000 1.00800 0
+ 2819 3VFB 68 ARG HH12 HC 0.350000 1.00800 0
+ 2820 3VFB 68 ARG NH2 NC2 -0.450000 14.0067 0
+ 2821 3VFB 68 ARG HH21 HC 0.350000 1.00800 0
+ 2822 3VFB 68 ARG HH22 HC 0.350000 1.00800 0
+ 2823 3VFB 68 ARG C C 0.550000 12.0110 0
+ 2824 3VFB 68 ARG O O -0.550000 15.9994 0
+ 2825 3VFB 69 THR N NH1 -0.350000 14.0067 0
+ 2826 3VFB 69 THR H H 0.250000 1.00800 0
+ 2827 3VFB 69 THR CA CH1E 0.100000 13.0190 0
+ 2828 3VFB 69 THR CB CH1E 0.250000 13.0190 0
+ 2829 3VFB 69 THR OG1 OH1 -0.650000 15.9994 0
+ 2830 3VFB 69 THR HG1 H 0.400000 1.00800 0
+ 2831 3VFB 69 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 2832 3VFB 69 THR C C 0.550000 12.0110 0
+ 2833 3VFB 69 THR O O -0.550000 15.9994 0
+ 2834 3VFB 70 PRO N N -0.200000 14.0067 0
+ 2835 3VFB 70 PRO CD CH2E 0.100000 14.0270 0
+ 2836 3VFB 70 PRO CA CH1E 0.100000 13.0190 0
+ 2837 3VFB 70 PRO CB CH2E 0.000000E+00 14.0270 0
+ 2838 3VFB 70 PRO CG CH2E 0.000000E+00 14.0270 0
+ 2839 3VFB 70 PRO C C 0.550000 12.0110 0
+ 2840 3VFB 70 PRO O O -0.550000 15.9994 0
+ 2841 3VFB 71 GLY N NH1 -0.350000 14.0067 0
+ 2842 3VFB 71 GLY H H 0.250000 1.00800 0
+ 2843 3VFB 71 GLY CA CH2E 0.100000 14.0270 0
+ 2844 3VFB 71 GLY C C 0.550000 12.0110 0
+ 2845 3VFB 71 GLY O O -0.550000 15.9994 0
+ 2846 3VFB 72 SER N NH1 -0.350000 14.0067 0
+ 2847 3VFB 72 SER H H 0.250000 1.00800 0
+ 2848 3VFB 72 SER CA CH1E 0.100000 13.0190 0
+ 2849 3VFB 72 SER CB CH2E 0.250000 14.0270 0
+ 2850 3VFB 72 SER OG OH1 -0.650000 15.9994 0
+ 2851 3VFB 72 SER HG H 0.400000 1.00800 0
+ 2852 3VFB 72 SER C C 0.550000 12.0110 0
+ 2853 3VFB 72 SER O O -0.550000 15.9994 0
+ 2854 3VFB 73 ARG N NH1 -0.350000 14.0067 0
+ 2855 3VFB 73 ARG H H 0.250000 1.00800 0
+ 2856 3VFB 73 ARG CA CH1E 0.100000 13.0190 0
+ 2857 3VFB 73 ARG CB CH2E 0.000000E+00 14.0270 0
+ 2858 3VFB 73 ARG CG CH2E 0.000000E+00 14.0270 0
+ 2859 3VFB 73 ARG CD CH2E 0.100000 14.0270 0
+ 2860 3VFB 73 ARG NE NH1 -0.400000 14.0067 0
+ 2861 3VFB 73 ARG HE H 0.300000 1.00800 0
+ 2862 3VFB 73 ARG CZ C 0.500000 12.0110 0
+ 2863 3VFB 73 ARG NH1 NC2 -0.450000 14.0067 0
+ 2864 3VFB 73 ARG HH11 HC 0.350000 1.00800 0
+ 2865 3VFB 73 ARG HH12 HC 0.350000 1.00800 0
+ 2866 3VFB 73 ARG NH2 NC2 -0.450000 14.0067 0
+ 2867 3VFB 73 ARG HH21 HC 0.350000 1.00800 0
+ 2868 3VFB 73 ARG HH22 HC 0.350000 1.00800 0
+ 2869 3VFB 73 ARG C C 0.550000 12.0110 0
+ 2870 3VFB 73 ARG O O -0.550000 15.9994 0
+ 2871 3VFB 74 ASN N NH1 -0.350000 14.0067 0
+ 2872 3VFB 74 ASN H H 0.250000 1.00800 0
+ 2873 3VFB 74 ASN CA CH1E 0.100000 13.0190 0
+ 2874 3VFB 74 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2875 3VFB 74 ASN CG C 0.550000 12.0110 0
+ 2876 3VFB 74 ASN OD1 O -0.550000 15.9994 0
+ 2877 3VFB 74 ASN ND2 NH2 -0.600000 14.0067 0
+ 2878 3VFB 74 ASN HD21 H 0.300000 1.00800 0
+ 2879 3VFB 74 ASN HD22 H 0.300000 1.00800 0
+ 2880 3VFB 74 ASN C C 0.550000 12.0110 0
+ 2881 3VFB 74 ASN O O -0.550000 15.9994 0
+ 2882 3VFB 75 LEU N NH1 -0.350000 14.0067 0
+ 2883 3VFB 75 LEU H H 0.250000 1.00800 0
+ 2884 3VFB 75 LEU CA CH1E 0.100000 13.0190 0
+ 2885 3VFB 75 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2886 3VFB 75 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2887 3VFB 75 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2888 3VFB 75 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2889 3VFB 75 LEU C C 0.550000 12.0110 0
+ 2890 3VFB 75 LEU O O -0.550000 15.9994 0
+ 2891 3VFB 76 CYS N NH1 -0.350000 14.0067 0
+ 2892 3VFB 76 CYS H H 0.250000 1.00800 0
+ 2893 3VFB 76 CYS CA CH1E 0.100000 13.0190 0
+ 2894 3VFB 76 CYS CB CH2E 0.190000 14.0270 0
+ 2895 3VFB 76 CYS SG SH1E -0.190000 33.0680 0
+ 2896 3VFB 76 CYS C C 0.550000 12.0110 0
+ 2897 3VFB 76 CYS O O -0.550000 15.9994 0
+ 2898 3VFB 77 ASN N NH1 -0.350000 14.0067 0
+ 2899 3VFB 77 ASN H H 0.250000 1.00800 0
+ 2900 3VFB 77 ASN CA CH1E 0.100000 13.0190 0
+ 2901 3VFB 77 ASN CB CH2E 0.000000E+00 14.0270 0
+ 2902 3VFB 77 ASN CG C 0.550000 12.0110 0
+ 2903 3VFB 77 ASN OD1 O -0.550000 15.9994 0
+ 2904 3VFB 77 ASN ND2 NH2 -0.600000 14.0067 0
+ 2905 3VFB 77 ASN HD21 H 0.300000 1.00800 0
+ 2906 3VFB 77 ASN HD22 H 0.300000 1.00800 0
+ 2907 3VFB 77 ASN C C 0.550000 12.0110 0
+ 2908 3VFB 77 ASN O O -0.550000 15.9994 0
+ 2909 3VFB 78 ILE N NH1 -0.350000 14.0067 0
+ 2910 3VFB 78 ILE H H 0.250000 1.00800 0
+ 2911 3VFB 78 ILE CA CH1E 0.100000 13.0190 0
+ 2912 3VFB 78 ILE CB CH1E 0.000000E+00 13.0190 0
+ 2913 3VFB 78 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 2914 3VFB 78 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 2915 3VFB 78 ILE CD CH3E 0.000000E+00 15.0350 0
+ 2916 3VFB 78 ILE C C 0.550000 12.0110 0
+ 2917 3VFB 78 ILE O O -0.550000 15.9994 0
+ 2918 3VFB 79 PRO N N -0.200000 14.0067 0
+ 2919 3VFB 79 PRO CD CH2E 0.100000 14.0270 0
+ 2920 3VFB 79 PRO CA CH1E 0.100000 13.0190 0
+ 2921 3VFB 79 PRO CB CH2E 0.000000E+00 14.0270 0
+ 2922 3VFB 79 PRO CG CH2E 0.000000E+00 14.0270 0
+ 2923 3VFB 79 PRO C C 0.550000 12.0110 0
+ 2924 3VFB 79 PRO O O -0.550000 15.9994 0
+ 2925 3VFB 80 CYS N NH1 -0.350000 14.0067 0
+ 2926 3VFB 80 CYS H H 0.250000 1.00800 0
+ 2927 3VFB 80 CYS CA CH1E 0.100000 13.0190 0
+ 2928 3VFB 80 CYS CB CH2E 0.190000 14.0270 0
+ 2929 3VFB 80 CYS SG SH1E -0.190000 33.0680 0
+ 2930 3VFB 80 CYS C C 0.550000 12.0110 0
+ 2931 3VFB 80 CYS O O -0.550000 15.9994 0
+ 2932 3VFB 81 SER N NH1 -0.350000 14.0067 0
+ 2933 3VFB 81 SER H H 0.250000 1.00800 0
+ 2934 3VFB 81 SER CA CH1E 0.100000 13.0190 0
+ 2935 3VFB 81 SER CB CH2E 0.250000 14.0270 0
+ 2936 3VFB 81 SER OG OH1 -0.650000 15.9994 0
+ 2937 3VFB 81 SER HG H 0.400000 1.00800 0
+ 2938 3VFB 81 SER C C 0.550000 12.0110 0
+ 2939 3VFB 81 SER O O -0.550000 15.9994 0
+ 2940 3VFB 82 ALA N NH1 -0.350000 14.0067 0
+ 2941 3VFB 82 ALA H H 0.250000 1.00800 0
+ 2942 3VFB 82 ALA CA CH1E 0.100000 13.0190 0
+ 2943 3VFB 82 ALA CB CH3E 0.000000E+00 15.0350 0
+ 2944 3VFB 82 ALA C C 0.550000 12.0110 0
+ 2945 3VFB 82 ALA O O -0.550000 15.9994 0
+ 2946 3VFB 83 LEU N NH1 -0.350000 14.0067 0
+ 2947 3VFB 83 LEU H H 0.250000 1.00800 0
+ 2948 3VFB 83 LEU CA CH1E 0.100000 13.0190 0
+ 2949 3VFB 83 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2950 3VFB 83 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2951 3VFB 83 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2952 3VFB 83 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2953 3VFB 83 LEU C C 0.550000 12.0110 0
+ 2954 3VFB 83 LEU O O -0.550000 15.9994 0
+ 2955 3VFB 84 LEU N NH1 -0.350000 14.0067 0
+ 2956 3VFB 84 LEU H H 0.250000 1.00800 0
+ 2957 3VFB 84 LEU CA CH1E 0.100000 13.0190 0
+ 2958 3VFB 84 LEU CB CH2E 0.000000E+00 14.0270 0
+ 2959 3VFB 84 LEU CG CH1E 0.000000E+00 13.0190 0
+ 2960 3VFB 84 LEU CD CH3E 0.000000E+00 15.0350 0
+ 2961 3VFB 84 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 2962 3VFB 84 LEU C C 0.550000 12.0110 0
+ 2963 3VFB 84 LEU O O -0.550000 15.9994 0
+ 2964 3VFB 85 SER N NH1 -0.350000 14.0067 0
+ 2965 3VFB 85 SER H H 0.250000 1.00800 0
+ 2966 3VFB 85 SER CA CH1E 0.100000 13.0190 0
+ 2967 3VFB 85 SER CB CH2E 0.250000 14.0270 0
+ 2968 3VFB 85 SER OG OH1 -0.650000 15.9994 0
+ 2969 3VFB 85 SER HG H 0.400000 1.00800 0
+ 2970 3VFB 85 SER C C 0.550000 12.0110 0
+ 2971 3VFB 85 SER O O -0.550000 15.9994 0
+ 2972 3VFB 86 SER N NH1 -0.350000 14.0067 0
+ 2973 3VFB 86 SER H H 0.250000 1.00800 0
+ 2974 3VFB 86 SER CA CH1E 0.100000 13.0190 0
+ 2975 3VFB 86 SER CB CH2E 0.250000 14.0270 0
+ 2976 3VFB 86 SER OG OH1 -0.650000 15.9994 0
+ 2977 3VFB 86 SER HG H 0.400000 1.00800 0
+ 2978 3VFB 86 SER C C 0.550000 12.0110 0
+ 2979 3VFB 86 SER O O -0.550000 15.9994 0
+ 2980 3VFB 87 ASP N NH1 -0.350000 14.0067 0
+ 2981 3VFB 87 ASP H H 0.250000 1.00800 0
+ 2982 3VFB 87 ASP CA CH1E 0.100000 13.0190 0
+ 2983 3VFB 87 ASP CB CH2E -0.160000 14.0270 0
+ 2984 3VFB 87 ASP CG C 0.360000 12.0110 0
+ 2985 3VFB 87 ASP OD1 OC -0.600000 15.9994 0
+ 2986 3VFB 87 ASP OD2 OC -0.600000 15.9994 0
+ 2987 3VFB 87 ASP C C 0.550000 12.0110 0
+ 2988 3VFB 87 ASP O O -0.550000 15.9994 0
+ 2989 3VFB 88 ILE N NH1 -0.350000 14.0067 0
+ 2990 3VFB 88 ILE H H 0.250000 1.00800 0
+ 2991 3VFB 88 ILE CA CH1E 0.100000 13.0190 0
+ 2992 3VFB 88 ILE CB CH1E 0.000000E+00 13.0190 0
+ 2993 3VFB 88 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 2994 3VFB 88 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 2995 3VFB 88 ILE CD CH3E 0.000000E+00 15.0350 0
+ 2996 3VFB 88 ILE C C 0.550000 12.0110 0
+ 2997 3VFB 88 ILE O O -0.550000 15.9994 0
+ 2998 3VFB 89 THR N NH1 -0.350000 14.0067 0
+ 2999 3VFB 89 THR H H 0.250000 1.00800 0
+ 3000 3VFB 89 THR CA CH1E 0.100000 13.0190 0
+ 3001 3VFB 89 THR CB CH1E 0.250000 13.0190 0
+ 3002 3VFB 89 THR OG1 OH1 -0.650000 15.9994 0
+ 3003 3VFB 89 THR HG1 H 0.400000 1.00800 0
+ 3004 3VFB 89 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 3005 3VFB 89 THR C C 0.550000 12.0110 0
+ 3006 3VFB 89 THR O O -0.550000 15.9994 0
+ 3007 3VFB 90 ALA N NH1 -0.350000 14.0067 0
+ 3008 3VFB 90 ALA H H 0.250000 1.00800 0
+ 3009 3VFB 90 ALA CA CH1E 0.100000 13.0190 0
+ 3010 3VFB 90 ALA CB CH3E 0.000000E+00 15.0350 0
+ 3011 3VFB 90 ALA C C 0.550000 12.0110 0
+ 3012 3VFB 90 ALA O O -0.550000 15.9994 0
+ 3013 3VFB 91 SER N NH1 -0.350000 14.0067 0
+ 3014 3VFB 91 SER H H 0.250000 1.00800 0
+ 3015 3VFB 91 SER CA CH1E 0.100000 13.0190 0
+ 3016 3VFB 91 SER CB CH2E 0.250000 14.0270 0
+ 3017 3VFB 91 SER OG OH1 -0.650000 15.9994 0
+ 3018 3VFB 91 SER HG H 0.400000 1.00800 0
+ 3019 3VFB 91 SER C C 0.550000 12.0110 0
+ 3020 3VFB 91 SER O O -0.550000 15.9994 0
+ 3021 3VFB 92 VAL N NH1 -0.350000 14.0067 0
+ 3022 3VFB 92 VAL H H 0.250000 1.00800 0
+ 3023 3VFB 92 VAL CA CH1E 0.100000 13.0190 0
+ 3024 3VFB 92 VAL CB CH1E 0.000000E+00 13.0190 0
+ 3025 3VFB 92 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 3026 3VFB 92 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 3027 3VFB 92 VAL C C 0.550000 12.0110 0
+ 3028 3VFB 92 VAL O O -0.550000 15.9994 0
+ 3029 3VFB 93 ASN N NH1 -0.350000 14.0067 0
+ 3030 3VFB 93 ASN H H 0.250000 1.00800 0
+ 3031 3VFB 93 ASN CA CH1E 0.100000 13.0190 0
+ 3032 3VFB 93 ASN CB CH2E 0.000000E+00 14.0270 0
+ 3033 3VFB 93 ASN CG C 0.550000 12.0110 0
+ 3034 3VFB 93 ASN OD1 O -0.550000 15.9994 0
+ 3035 3VFB 93 ASN ND2 NH2 -0.600000 14.0067 0
+ 3036 3VFB 93 ASN HD21 H 0.300000 1.00800 0
+ 3037 3VFB 93 ASN HD22 H 0.300000 1.00800 0
+ 3038 3VFB 93 ASN C C 0.550000 12.0110 0
+ 3039 3VFB 93 ASN O O -0.550000 15.9994 0
+ 3040 3VFB 94 CYS N NH1 -0.350000 14.0067 0
+ 3041 3VFB 94 CYS H H 0.250000 1.00800 0
+ 3042 3VFB 94 CYS CA CH1E 0.100000 13.0190 0
+ 3043 3VFB 94 CYS CB CH2E 0.190000 14.0270 0
+ 3044 3VFB 94 CYS SG SH1E -0.190000 33.0680 0
+ 3045 3VFB 94 CYS C C 0.550000 12.0110 0
+ 3046 3VFB 94 CYS O O -0.550000 15.9994 0
+ 3047 3VFB 95 ALA N NH1 -0.350000 14.0067 0
+ 3048 3VFB 95 ALA H H 0.250000 1.00800 0
+ 3049 3VFB 95 ALA CA CH1E 0.100000 13.0190 0
+ 3050 3VFB 95 ALA CB CH3E 0.000000E+00 15.0350 0
+ 3051 3VFB 95 ALA C C 0.550000 12.0110 0
+ 3052 3VFB 95 ALA O O -0.550000 15.9994 0
+ 3053 3VFB 96 LYS N NH1 -0.350000 14.0067 0
+ 3054 3VFB 96 LYS H H 0.250000 1.00800 0
+ 3055 3VFB 96 LYS CA CH1E 0.100000 13.0190 0
+ 3056 3VFB 96 LYS CB CH2E 0.000000E+00 14.0270 0
+ 3057 3VFB 96 LYS CG CH2E 0.000000E+00 14.0270 0
+ 3058 3VFB 96 LYS CD CH2E 0.000000E+00 14.0270 0
+ 3059 3VFB 96 LYS CE CH2E 0.250000 14.0270 0
+ 3060 3VFB 96 LYS NZ NH3 -0.300000 14.0067 0
+ 3061 3VFB 96 LYS HZ1 HC 0.350000 1.00800 0
+ 3062 3VFB 96 LYS HZ2 HC 0.350000 1.00800 0
+ 3063 3VFB 96 LYS HZ3 HC 0.350000 1.00800 0
+ 3064 3VFB 96 LYS C C 0.550000 12.0110 0
+ 3065 3VFB 96 LYS O O -0.550000 15.9994 0
+ 3066 3VFB 97 LYS N NH1 -0.350000 14.0067 0
+ 3067 3VFB 97 LYS H H 0.250000 1.00800 0
+ 3068 3VFB 97 LYS CA CH1E 0.100000 13.0190 0
+ 3069 3VFB 97 LYS CB CH2E 0.000000E+00 14.0270 0
+ 3070 3VFB 97 LYS CG CH2E 0.000000E+00 14.0270 0
+ 3071 3VFB 97 LYS CD CH2E 0.000000E+00 14.0270 0
+ 3072 3VFB 97 LYS CE CH2E 0.250000 14.0270 0
+ 3073 3VFB 97 LYS NZ NH3 -0.300000 14.0067 0
+ 3074 3VFB 97 LYS HZ1 HC 0.350000 1.00800 0
+ 3075 3VFB 97 LYS HZ2 HC 0.350000 1.00800 0
+ 3076 3VFB 97 LYS HZ3 HC 0.350000 1.00800 0
+ 3077 3VFB 97 LYS C C 0.550000 12.0110 0
+ 3078 3VFB 97 LYS O O -0.550000 15.9994 0
+ 3079 3VFB 98 ILE N NH1 -0.350000 14.0067 0
+ 3080 3VFB 98 ILE H H 0.250000 1.00800 0
+ 3081 3VFB 98 ILE CA CH1E 0.100000 13.0190 0
+ 3082 3VFB 98 ILE CB CH1E 0.000000E+00 13.0190 0
+ 3083 3VFB 98 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 3084 3VFB 98 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 3085 3VFB 98 ILE CD CH3E 0.000000E+00 15.0350 0
+ 3086 3VFB 98 ILE C C 0.550000 12.0110 0
+ 3087 3VFB 98 ILE O O -0.550000 15.9994 0
+ 3088 3VFB 99 VAL N NH1 -0.350000 14.0067 0
+ 3089 3VFB 99 VAL H H 0.250000 1.00800 0
+ 3090 3VFB 99 VAL CA CH1E 0.100000 13.0190 0
+ 3091 3VFB 99 VAL CB CH1E 0.000000E+00 13.0190 0
+ 3092 3VFB 99 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 3093 3VFB 99 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 3094 3VFB 99 VAL C C 0.550000 12.0110 0
+ 3095 3VFB 99 VAL O O -0.550000 15.9994 0
+ 3096 3VFB 100 SER N NH1 -0.350000 14.0067 0
+ 3097 3VFB 100 SER H H 0.250000 1.00800 0
+ 3098 3VFB 100 SER CA CH1E 0.100000 13.0190 0
+ 3099 3VFB 100 SER CB CH2E 0.250000 14.0270 0
+ 3100 3VFB 100 SER OG OH1 -0.650000 15.9994 0
+ 3101 3VFB 100 SER HG H 0.400000 1.00800 0
+ 3102 3VFB 100 SER C C 0.550000 12.0110 0
+ 3103 3VFB 100 SER O O -0.550000 15.9994 0
+ 3104 3VFB 101 ASP N NH1 -0.350000 14.0067 0
+ 3105 3VFB 101 ASP H H 0.250000 1.00800 0
+ 3106 3VFB 101 ASP CA CH1E 0.100000 13.0190 0
+ 3107 3VFB 101 ASP CB CH2E -0.160000 14.0270 0
+ 3108 3VFB 101 ASP CG C 0.360000 12.0110 0
+ 3109 3VFB 101 ASP OD1 OC -0.600000 15.9994 0
+ 3110 3VFB 101 ASP OD2 OC -0.600000 15.9994 0
+ 3111 3VFB 101 ASP C C 0.550000 12.0110 0
+ 3112 3VFB 101 ASP O O -0.550000 15.9994 0
+ 3113 3VFB 102 GLY N NH1 -0.350000 14.0067 0
+ 3114 3VFB 102 GLY H H 0.250000 1.00800 0
+ 3115 3VFB 102 GLY CA CH2E 0.100000 14.0270 0
+ 3116 3VFB 102 GLY C C 0.550000 12.0110 0
+ 3117 3VFB 102 GLY O O -0.550000 15.9994 0
+ 3118 3VFB 103 ASN N NH1 -0.350000 14.0067 0
+ 3119 3VFB 103 ASN H H 0.250000 1.00800 0
+ 3120 3VFB 103 ASN CA CH1E 0.100000 13.0190 0
+ 3121 3VFB 103 ASN CB CH2E 0.000000E+00 14.0270 0
+ 3122 3VFB 103 ASN CG C 0.550000 12.0110 0
+ 3123 3VFB 103 ASN OD1 O -0.550000 15.9994 0
+ 3124 3VFB 103 ASN ND2 NH2 -0.600000 14.0067 0
+ 3125 3VFB 103 ASN HD21 H 0.300000 1.00800 0
+ 3126 3VFB 103 ASN HD22 H 0.300000 1.00800 0
+ 3127 3VFB 103 ASN C C 0.550000 12.0110 0
+ 3128 3VFB 103 ASN O O -0.550000 15.9994 0
+ 3129 3VFB 104 GLY N NH1 -0.350000 14.0067 0
+ 3130 3VFB 104 GLY H H 0.250000 1.00800 0
+ 3131 3VFB 104 GLY CA CH2E 0.100000 14.0270 0
+ 3132 3VFB 104 GLY C C 0.550000 12.0110 0
+ 3133 3VFB 104 GLY O O -0.550000 15.9994 0
+ 3134 3VFB 105 MET N NH1 -0.350000 14.0067 0
+ 3135 3VFB 105 MET H H 0.250000 1.00800 0
+ 3136 3VFB 105 MET CA CH1E 0.100000 13.0190 0
+ 3137 3VFB 105 MET CB CH2E 0.000000E+00 14.0270 0
+ 3138 3VFB 105 MET CG CH2E 0.600000E-01 14.0270 0
+ 3139 3VFB 105 MET SD S -0.120000 32.0600 0
+ 3140 3VFB 105 MET CE CH3E 0.600000E-01 15.0350 0
+ 3141 3VFB 105 MET C C 0.550000 12.0110 0
+ 3142 3VFB 105 MET O O -0.550000 15.9994 0
+ 3143 3VFB 106 ASN N NH1 -0.350000 14.0067 0
+ 3144 3VFB 106 ASN H H 0.250000 1.00800 0
+ 3145 3VFB 106 ASN CA CH1E 0.100000 13.0190 0
+ 3146 3VFB 106 ASN CB CH2E 0.000000E+00 14.0270 0
+ 3147 3VFB 106 ASN CG C 0.550000 12.0110 0
+ 3148 3VFB 106 ASN OD1 O -0.550000 15.9994 0
+ 3149 3VFB 106 ASN ND2 NH2 -0.600000 14.0067 0
+ 3150 3VFB 106 ASN HD21 H 0.300000 1.00800 0
+ 3151 3VFB 106 ASN HD22 H 0.300000 1.00800 0
+ 3152 3VFB 106 ASN C C 0.550000 12.0110 0
+ 3153 3VFB 106 ASN O O -0.550000 15.9994 0
+ 3154 3VFB 107 ALA N NH1 -0.350000 14.0067 0
+ 3155 3VFB 107 ALA H H 0.250000 1.00800 0
+ 3156 3VFB 107 ALA CA CH1E 0.100000 13.0190 0
+ 3157 3VFB 107 ALA CB CH3E 0.000000E+00 15.0350 0
+ 3158 3VFB 107 ALA C C 0.550000 12.0110 0
+ 3159 3VFB 107 ALA O O -0.550000 15.9994 0
+ 3160 3VFB 108 TRP N NH1 -0.350000 14.0067 0
+ 3161 3VFB 108 TRP H H 0.250000 1.00800 0
+ 3162 3VFB 108 TRP CA CH1E 0.100000 13.0190 0
+ 3163 3VFB 108 TRP CB CH2E 0.000000E+00 14.0270 0
+ 3164 3VFB 108 TRP CG C -0.300000E-01 12.0110 0
+ 3165 3VFB 108 TRP CD2 C 0.100000 12.0110 0
+ 3166 3VFB 108 TRP CE2 C -0.400000E-01 12.0110 0
+ 3167 3VFB 108 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 3168 3VFB 108 TRP CD CR1E 0.600000E-01 13.0190 0
+ 3169 3VFB 108 TRP NE1 NH1 -0.360000 14.0067 0
+ 3170 3VFB 108 TRP HE1 H 0.300000 1.00800 0
+ 3171 3VFB 108 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 3172 3VFB 108 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 3173 3VFB 108 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 3174 3VFB 108 TRP C C 0.550000 12.0110 0
+ 3175 3VFB 108 TRP O O -0.550000 15.9994 0
+ 3176 3VFB 109 VAL N NH1 -0.350000 14.0067 0
+ 3177 3VFB 109 VAL H H 0.250000 1.00800 0
+ 3178 3VFB 109 VAL CA CH1E 0.100000 13.0190 0
+ 3179 3VFB 109 VAL CB CH1E 0.000000E+00 13.0190 0
+ 3180 3VFB 109 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 3181 3VFB 109 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 3182 3VFB 109 VAL C C 0.550000 12.0110 0
+ 3183 3VFB 109 VAL O O -0.550000 15.9994 0
+ 3184 3VFB 110 ALA N NH1 -0.350000 14.0067 0
+ 3185 3VFB 110 ALA H H 0.250000 1.00800 0
+ 3186 3VFB 110 ALA CA CH1E 0.100000 13.0190 0
+ 3187 3VFB 110 ALA CB CH3E 0.000000E+00 15.0350 0
+ 3188 3VFB 110 ALA C C 0.550000 12.0110 0
+ 3189 3VFB 110 ALA O O -0.550000 15.9994 0
+ 3190 3VFB 111 TRP N NH1 -0.350000 14.0067 0
+ 3191 3VFB 111 TRP H H 0.250000 1.00800 0
+ 3192 3VFB 111 TRP CA CH1E 0.100000 13.0190 0
+ 3193 3VFB 111 TRP CB CH2E 0.000000E+00 14.0270 0
+ 3194 3VFB 111 TRP CG C -0.300000E-01 12.0110 0
+ 3195 3VFB 111 TRP CD2 C 0.100000 12.0110 0
+ 3196 3VFB 111 TRP CE2 C -0.400000E-01 12.0110 0
+ 3197 3VFB 111 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 3198 3VFB 111 TRP CD CR1E 0.600000E-01 13.0190 0
+ 3199 3VFB 111 TRP NE1 NH1 -0.360000 14.0067 0
+ 3200 3VFB 111 TRP HE1 H 0.300000 1.00800 0
+ 3201 3VFB 111 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 3202 3VFB 111 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 3203 3VFB 111 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 3204 3VFB 111 TRP C C 0.550000 12.0110 0
+ 3205 3VFB 111 TRP O O -0.550000 15.9994 0
+ 3206 3VFB 112 ARG N NH1 -0.350000 14.0067 0
+ 3207 3VFB 112 ARG H H 0.250000 1.00800 0
+ 3208 3VFB 112 ARG CA CH1E 0.100000 13.0190 0
+ 3209 3VFB 112 ARG CB CH2E 0.000000E+00 14.0270 0
+ 3210 3VFB 112 ARG CG CH2E 0.000000E+00 14.0270 0
+ 3211 3VFB 112 ARG CD CH2E 0.100000 14.0270 0
+ 3212 3VFB 112 ARG NE NH1 -0.400000 14.0067 0
+ 3213 3VFB 112 ARG HE H 0.300000 1.00800 0
+ 3214 3VFB 112 ARG CZ C 0.500000 12.0110 0
+ 3215 3VFB 112 ARG NH1 NC2 -0.450000 14.0067 0
+ 3216 3VFB 112 ARG HH11 HC 0.350000 1.00800 0
+ 3217 3VFB 112 ARG HH12 HC 0.350000 1.00800 0
+ 3218 3VFB 112 ARG NH2 NC2 -0.450000 14.0067 0
+ 3219 3VFB 112 ARG HH21 HC 0.350000 1.00800 0
+ 3220 3VFB 112 ARG HH22 HC 0.350000 1.00800 0
+ 3221 3VFB 112 ARG C C 0.550000 12.0110 0
+ 3222 3VFB 112 ARG O O -0.550000 15.9994 0
+ 3223 3VFB 113 ASN N NH1 -0.350000 14.0067 0
+ 3224 3VFB 113 ASN H H 0.250000 1.00800 0
+ 3225 3VFB 113 ASN CA CH1E 0.100000 13.0190 0
+ 3226 3VFB 113 ASN CB CH2E 0.000000E+00 14.0270 0
+ 3227 3VFB 113 ASN CG C 0.550000 12.0110 0
+ 3228 3VFB 113 ASN OD1 O -0.550000 15.9994 0
+ 3229 3VFB 113 ASN ND2 NH2 -0.600000 14.0067 0
+ 3230 3VFB 113 ASN HD21 H 0.300000 1.00800 0
+ 3231 3VFB 113 ASN HD22 H 0.300000 1.00800 0
+ 3232 3VFB 113 ASN C C 0.550000 12.0110 0
+ 3233 3VFB 113 ASN O O -0.550000 15.9994 0
+ 3234 3VFB 114 ARG N NH1 -0.350000 14.0067 0
+ 3235 3VFB 114 ARG H H 0.250000 1.00800 0
+ 3236 3VFB 114 ARG CA CH1E 0.100000 13.0190 0
+ 3237 3VFB 114 ARG CB CH2E 0.000000E+00 14.0270 0
+ 3238 3VFB 114 ARG CG CH2E 0.000000E+00 14.0270 0
+ 3239 3VFB 114 ARG CD CH2E 0.100000 14.0270 0
+ 3240 3VFB 114 ARG NE NH1 -0.400000 14.0067 0
+ 3241 3VFB 114 ARG HE H 0.300000 1.00800 0
+ 3242 3VFB 114 ARG CZ C 0.500000 12.0110 0
+ 3243 3VFB 114 ARG NH1 NC2 -0.450000 14.0067 0
+ 3244 3VFB 114 ARG HH11 HC 0.350000 1.00800 0
+ 3245 3VFB 114 ARG HH12 HC 0.350000 1.00800 0
+ 3246 3VFB 114 ARG NH2 NC2 -0.450000 14.0067 0
+ 3247 3VFB 114 ARG HH21 HC 0.350000 1.00800 0
+ 3248 3VFB 114 ARG HH22 HC 0.350000 1.00800 0
+ 3249 3VFB 114 ARG C C 0.550000 12.0110 0
+ 3250 3VFB 114 ARG O O -0.550000 15.9994 0
+ 3251 3VFB 115 CYS N NH1 -0.350000 14.0067 0
+ 3252 3VFB 115 CYS H H 0.250000 1.00800 0
+ 3253 3VFB 115 CYS CA CH1E 0.100000 13.0190 0
+ 3254 3VFB 115 CYS CB CH2E 0.190000 14.0270 0
+ 3255 3VFB 115 CYS SG SH1E -0.190000 33.0680 0
+ 3256 3VFB 115 CYS C C 0.550000 12.0110 0
+ 3257 3VFB 115 CYS O O -0.550000 15.9994 0
+ 3258 3VFB 116 LYS N NH1 -0.350000 14.0067 0
+ 3259 3VFB 116 LYS H H 0.250000 1.00800 0
+ 3260 3VFB 116 LYS CA CH1E 0.100000 13.0190 0
+ 3261 3VFB 116 LYS CB CH2E 0.000000E+00 14.0270 0
+ 3262 3VFB 116 LYS CG CH2E 0.000000E+00 14.0270 0
+ 3263 3VFB 116 LYS CD CH2E 0.000000E+00 14.0270 0
+ 3264 3VFB 116 LYS CE CH2E 0.250000 14.0270 0
+ 3265 3VFB 116 LYS NZ NH3 -0.300000 14.0067 0
+ 3266 3VFB 116 LYS HZ1 HC 0.350000 1.00800 0
+ 3267 3VFB 116 LYS HZ2 HC 0.350000 1.00800 0
+ 3268 3VFB 116 LYS HZ3 HC 0.350000 1.00800 0
+ 3269 3VFB 116 LYS C C 0.550000 12.0110 0
+ 3270 3VFB 116 LYS O O -0.550000 15.9994 0
+ 3271 3VFB 117 GLY N NH1 -0.350000 14.0067 0
+ 3272 3VFB 117 GLY H H 0.250000 1.00800 0
+ 3273 3VFB 117 GLY CA CH2E 0.100000 14.0270 0
+ 3274 3VFB 117 GLY C C 0.550000 12.0110 0
+ 3275 3VFB 117 GLY O O -0.550000 15.9994 0
+ 3276 3VFB 118 THR N NH1 -0.350000 14.0067 0
+ 3277 3VFB 118 THR H H 0.250000 1.00800 0
+ 3278 3VFB 118 THR CA CH1E 0.100000 13.0190 0
+ 3279 3VFB 118 THR CB CH1E 0.250000 13.0190 0
+ 3280 3VFB 118 THR OG1 OH1 -0.650000 15.9994 0
+ 3281 3VFB 118 THR HG1 H 0.400000 1.00800 0
+ 3282 3VFB 118 THR CG2 CH3E 0.000000E+00 15.0350 0
+ 3283 3VFB 118 THR C C 0.550000 12.0110 0
+ 3284 3VFB 118 THR O O -0.550000 15.9994 0
+ 3285 3VFB 119 ASP N NH1 -0.350000 14.0067 0
+ 3286 3VFB 119 ASP H H 0.250000 1.00800 0
+ 3287 3VFB 119 ASP CA CH1E 0.100000 13.0190 0
+ 3288 3VFB 119 ASP CB CH2E -0.160000 14.0270 0
+ 3289 3VFB 119 ASP CG C 0.360000 12.0110 0
+ 3290 3VFB 119 ASP OD1 OC -0.600000 15.9994 0
+ 3291 3VFB 119 ASP OD2 OC -0.600000 15.9994 0
+ 3292 3VFB 119 ASP C C 0.550000 12.0110 0
+ 3293 3VFB 119 ASP O O -0.550000 15.9994 0
+ 3294 3VFB 120 VAL N NH1 -0.350000 14.0067 0
+ 3295 3VFB 120 VAL H H 0.250000 1.00800 0
+ 3296 3VFB 120 VAL CA CH1E 0.100000 13.0190 0
+ 3297 3VFB 120 VAL CB CH1E 0.000000E+00 13.0190 0
+ 3298 3VFB 120 VAL CG1 CH3E 0.000000E+00 15.0350 0
+ 3299 3VFB 120 VAL CG2 CH3E 0.000000E+00 15.0350 0
+ 3300 3VFB 120 VAL C C 0.550000 12.0110 0
+ 3301 3VFB 120 VAL O O -0.550000 15.9994 0
+ 3302 3VFB 121 GLN N NH1 -0.350000 14.0067 0
+ 3303 3VFB 121 GLN H H 0.250000 1.00800 0
+ 3304 3VFB 121 GLN CA CH1E 0.100000 13.0190 0
+ 3305 3VFB 121 GLN CB CH2E 0.000000E+00 14.0270 0
+ 3306 3VFB 121 GLN CG CH2E 0.000000E+00 14.0270 0
+ 3307 3VFB 121 GLN CD C 0.550000 12.0110 0
+ 3308 3VFB 121 GLN OE1 O -0.550000 15.9994 0
+ 3309 3VFB 121 GLN NE2 NH2 -0.600000 14.0067 0
+ 3310 3VFB 121 GLN HE21 H 0.300000 1.00800 0
+ 3311 3VFB 121 GLN HE22 H 0.300000 1.00800 0
+ 3312 3VFB 121 GLN C C 0.550000 12.0110 0
+ 3313 3VFB 121 GLN O O -0.550000 15.9994 0
+ 3314 3VFB 122 ALA N NH1 -0.350000 14.0067 0
+ 3315 3VFB 122 ALA H H 0.250000 1.00800 0
+ 3316 3VFB 122 ALA CA CH1E 0.100000 13.0190 0
+ 3317 3VFB 122 ALA CB CH3E 0.000000E+00 15.0350 0
+ 3318 3VFB 122 ALA C C 0.550000 12.0110 0
+ 3319 3VFB 122 ALA O O -0.550000 15.9994 0
+ 3320 3VFB 123 TRP N NH1 -0.350000 14.0067 0
+ 3321 3VFB 123 TRP H H 0.250000 1.00800 0
+ 3322 3VFB 123 TRP CA CH1E 0.100000 13.0190 0
+ 3323 3VFB 123 TRP CB CH2E 0.000000E+00 14.0270 0
+ 3324 3VFB 123 TRP CG C -0.300000E-01 12.0110 0
+ 3325 3VFB 123 TRP CD2 C 0.100000 12.0110 0
+ 3326 3VFB 123 TRP CE2 C -0.400000E-01 12.0110 0
+ 3327 3VFB 123 TRP CE3 CR1E -0.300000E-01 13.0190 0
+ 3328 3VFB 123 TRP CD CR1E 0.600000E-01 13.0190 0
+ 3329 3VFB 123 TRP NE1 NH1 -0.360000 14.0067 0
+ 3330 3VFB 123 TRP HE1 H 0.300000 1.00800 0
+ 3331 3VFB 123 TRP CZ2 CR1E 0.000000E+00 13.0190 0
+ 3332 3VFB 123 TRP CZ3 CR1E 0.000000E+00 13.0190 0
+ 3333 3VFB 123 TRP CH2 CR1E 0.000000E+00 13.0190 0
+ 3334 3VFB 123 TRP C C 0.550000 12.0110 0
+ 3335 3VFB 123 TRP O O -0.550000 15.9994 0
+ 3336 3VFB 124 ILE N NH1 -0.350000 14.0067 0
+ 3337 3VFB 124 ILE H H 0.250000 1.00800 0
+ 3338 3VFB 124 ILE CA CH1E 0.100000 13.0190 0
+ 3339 3VFB 124 ILE CB CH1E 0.000000E+00 13.0190 0
+ 3340 3VFB 124 ILE CG2 CH3E 0.000000E+00 15.0350 0
+ 3341 3VFB 124 ILE CG1 CH2E 0.000000E+00 14.0270 0
+ 3342 3VFB 124 ILE CD CH3E 0.000000E+00 15.0350 0
+ 3343 3VFB 124 ILE C C 0.550000 12.0110 0
+ 3344 3VFB 124 ILE O O -0.550000 15.9994 0
+ 3345 3VFB 125 ARG N NH1 -0.350000 14.0067 0
+ 3346 3VFB 125 ARG H H 0.250000 1.00800 0
+ 3347 3VFB 125 ARG CA CH1E 0.100000 13.0190 0
+ 3348 3VFB 125 ARG CB CH2E 0.000000E+00 14.0270 0
+ 3349 3VFB 125 ARG CG CH2E 0.000000E+00 14.0270 0
+ 3350 3VFB 125 ARG CD CH2E 0.100000 14.0270 0
+ 3351 3VFB 125 ARG NE NH1 -0.400000 14.0067 0
+ 3352 3VFB 125 ARG HE H 0.300000 1.00800 0
+ 3353 3VFB 125 ARG CZ C 0.500000 12.0110 0
+ 3354 3VFB 125 ARG NH1 NC2 -0.450000 14.0067 0
+ 3355 3VFB 125 ARG HH11 HC 0.350000 1.00800 0
+ 3356 3VFB 125 ARG HH12 HC 0.350000 1.00800 0
+ 3357 3VFB 125 ARG NH2 NC2 -0.450000 14.0067 0
+ 3358 3VFB 125 ARG HH21 HC 0.350000 1.00800 0
+ 3359 3VFB 125 ARG HH22 HC 0.350000 1.00800 0
+ 3360 3VFB 125 ARG C C 0.550000 12.0110 0
+ 3361 3VFB 125 ARG O O -0.550000 15.9994 0
+ 3362 3VFB 126 GLY N NH1 -0.350000 14.0067 0
+ 3363 3VFB 126 GLY H H 0.250000 1.00800 0
+ 3364 3VFB 126 GLY CA CH2E 0.100000 14.0270 0
+ 3365 3VFB 126 GLY C C 0.550000 12.0110 0
+ 3366 3VFB 126 GLY O O -0.550000 15.9994 0
+ 3367 3VFB 127 CYS N NH1 -0.350000 14.0067 0
+ 3368 3VFB 127 CYS H H 0.250000 1.00800 0
+ 3369 3VFB 127 CYS CA CH1E 0.100000 13.0190 0
+ 3370 3VFB 127 CYS CB CH2E 0.190000 14.0270 0
+ 3371 3VFB 127 CYS SG SH1E -0.190000 33.0680 0
+ 3372 3VFB 127 CYS C C 0.550000 12.0110 0
+ 3373 3VFB 127 CYS O O -0.550000 15.9994 0
+ 3374 3VFB 128 ARG N NH1 -0.350000 14.0067 0
+ 3375 3VFB 128 ARG H H 0.250000 1.00800 0
+ 3376 3VFB 128 ARG CA CH1E 0.100000 13.0190 0
+ 3377 3VFB 128 ARG CB CH2E 0.000000E+00 14.0270 0
+ 3378 3VFB 128 ARG CG CH2E 0.000000E+00 14.0270 0
+ 3379 3VFB 128 ARG CD CH2E 0.100000 14.0270 0
+ 3380 3VFB 128 ARG NE NH1 -0.400000 14.0067 0
+ 3381 3VFB 128 ARG HE H 0.300000 1.00800 0
+ 3382 3VFB 128 ARG CZ C 0.500000 12.0110 0
+ 3383 3VFB 128 ARG NH1 NC2 -0.450000 14.0067 0
+ 3384 3VFB 128 ARG HH11 HC 0.350000 1.00800 0
+ 3385 3VFB 128 ARG HH12 HC 0.350000 1.00800 0
+ 3386 3VFB 128 ARG NH2 NC2 -0.450000 14.0067 0
+ 3387 3VFB 128 ARG HH21 HC 0.350000 1.00800 0
+ 3388 3VFB 128 ARG HH22 HC 0.350000 1.00800 0
+ 3389 3VFB 128 ARG C C 0.550000 12.0110 0
+ 3390 3VFB 128 ARG O O -0.550000 15.9994 0
+ 3391 3VFB 129 LEU N NH1 -0.350000 14.0067 0
+ 3392 3VFB 129 LEU H H 0.250000 1.00800 0
+ 3393 3VFB 129 LEU CA CH1E 0.100000 13.0190 0
+ 3394 3VFB 129 LEU CB CH2E 0.000000E+00 14.0270 0
+ 3395 3VFB 129 LEU CG CH1E 0.000000E+00 13.0190 0
+ 3396 3VFB 129 LEU CD CH3E 0.000000E+00 15.0350 0
+ 3397 3VFB 129 LEU CD2 CH3E 0.000000E+00 15.0350 0
+ 3398 3VFB 129 LEU C C 0.550000 12.0110 0
+ 3399 3VFB 129 LEU O O -0.550000 15.9994 0
+
+ 3111 !NBOND: bonds
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+ 3131 0 0 3133 0 0 3136 0 0
+ 3137 0 0 3140 0 0 3142 0 0
+ 3145 0 0 3146 0 0 3148 0 0
+ 3151 0 0 3153 0 0 3156 0 0
+ 3157 0 0 3159 0 0 3162 0 0
+ 3163 0 0 3167 0 0 3170 0 0
+ 3173 0 0 3175 0 0 3178 0 0
+ 3181 0 0 3183 0 0 3186 0 0
+ 3187 0 0 3189 0 0 3192 0 0
+ 3193 0 0 3197 0 0 3200 0 0
+ 3203 0 0 3205 0 0 3208 0 0
+ 3210 0 0 3214 0 0 3217 0 0
+ 3220 0 0 3222 0 0 3225 0 0
+ 3226 0 0 3228 0 0 3231 0 0
+ 3233 0 0 3236 0 0 3238 0 0
+ 3242 0 0 3245 0 0 3248 0 0
+ 3250 0 0 3253 0 0 3255 0 0
+ 3257 0 0 3260 0 0 3263 0 0
+ 3268 0 0 3270 0 0 3273 0 0
+ 3275 0 0 3278 0 0 3281 0 0
+ 3282 0 0 3284 0 0 3287 0 0
+ 3291 0 0 3293 0 0 3296 0 0
+ 3299 0 0 3301 0 0 3304 0 0
+ 3306 0 0 3308 0 0 3311 0 0
+ 3313 0 0 3316 0 0 3317 0 0
+ 3319 0 0 3322 0 0 3323 0 0
+ 3327 0 0 3330 0 0 3333 0 0
+ 3335 0 0 3338 0 0 3340 0 0
+ 3342 0 0 3344 0 0 3347 0 0
+ 3349 0 0 3353 0 0 3356 0 0
+ 3359 0 0 3361 0 0 3364 0 0
+ 3366 0 0 3369 0 0 3371 0 0
+ 3373 0 0 3376 0 0 3378 0 0
+ 3382 0 0 3385 0 0 3388 0 0
+ 3390 0 0 3393 0 0 3397 0 0
diff --git a/solvate.c b/solvate.c
new file mode 100644
index 0000000..55a035d
--- /dev/null
+++ b/solvate.c
@@ -0,0 +1,4461 @@
+/*********************************************************************************
+** **
+** Program : solvate.c (c) 1996-2010 by Helmut Grubmuller, Gottingen **
+** **
+*********************************************************************************/
+
+#include <stdlib.h>
+#include <stdio.h>
+#include <string.h>
+#include <math.h>
+#include <malloc.h>
+
+#define PI 3.14159265358979323846
+#define XPLOR_SCRIPT_NAME "mkpsf.inp"
+#define XPLOR_TOPOLOGY_FILE_WATER "toph19.sol"
+#define XPLOR_PARAMETER_FILE_WATER "param19.sol"
+#define XPLOR_TOPOLOGY_FILE_IONS "toph19.nacl"
+#define XPLOR_PARAMETER_FILE_IONS "param19.nacl"
+#define MAX_STRING_SIZE 255
+#define MAX_NR_OF_PDB_ATOMS 999999
+#define MAX_NR_OF_PDB_GROUPS 9999
+#define MAX_NR_OF_PDB_SEGMENTS 999
+#define SURFACE_LEVEL 0.25
+#define TIMAX_FACTOR 10
+#define SIG_H2O 3.04166
+#define BOND_LENGTH_H2O 0.9572 /* as in XPLOR TIP3W; otherwise problems with SHAKE */
+#define BOND_ANGLE_H2O (105.0*PI/180.0)
+#define INITIAL_STEP_WIDTH_FOR_CALC_BOUNDING_SPHERE 1.0
+#define STEP_WIDTH_DECREASE_FOR_CALC_BOUNDING_SPHERE 1.25
+#define MINIMAL_STEP_WIDTH_FOR_CALC_BOUNDING_SPHERE 0.000001
+#define MAX_NR_OF_GRID_POINTS_FACTOR 1.2
+#define ANGLE_STEP_FOR_CUT_AWAY 5.0
+#define NR_OF_DICE_DATA 100000
+#define FACTOR_FOR_INITIAL_LAMBDA_FOR_LEARNS_GAUSSIANS 2.0
+#define ENTROPY_AVERAGE_LENGTH 1000.0
+#define NOISE_FOR_LEARN_CODEBOOK_POSITIONS 0.1
+#define RHOAVERSTART_FACTOR 2.0
+#define RHOAVEREND_FACTOR (1.0/20.0)
+#define EPS_CONST_FOR_LEARN_POSITIONS 0.02
+#define EPS_CONST_FOR_LEARN_DIRECTIONS 0.01
+#define EPS_CONST_FOR_LEARN_VARIANCES 0.01
+#define EPS_START_FOR_LEARN_DIRECTIONS 0.01
+#define EPS_END_FOR_LEARN_DIRECTIONS 0.0001
+#define MU_FOR_LEARN_VARIANCES_INDIVIDUAL 0.1
+#define RESOLUTION_FOR_GET_MIN_DISTANCE 1.0
+#define SCALE_FACTOR_FOR_GET_MIN_DISTANCE 100.0
+#define ACCURACY_OF_GET_MIN_DISTANCE 0.01
+#define INITIAL_RHOFAC 5.0
+#define INITIAL_RHOFAC_SHRINK_FACTOR 0.5
+#define ACCURACY_OF_ADJUST_SURFACE_DISTANCE 0.05
+#define ADD_LAYER_FOR_CREATE_VOLUME 10.0
+#define INITIAL_STEPSIZE_FOR_SURFACE_STATISTICS 0.1
+#define ACCURACY_FOR_SURFACE_STATISTICS 0.00001
+#define DISTANCE_TIMES_WATER_SHELL_THICKNESS 2.0
+#define BOUNDARY_SURFACE_THICKNESS_FACTOR 0.05
+#define INITIAL_STEPSIZE_FOR_PLACE_WATER 0.5
+#define FINAL_STEPSIZE_FOR_PLACE_WATER 0.001
+#define DEFAULT_WATER_SHELL_THICKNESS 10.0
+#define DEFAULT_BOUNDARY_RADIUS 100000.0
+#define DEFAULT_NR_OF_GAUSSIANS 1
+#define MAXNWATER_FACTOR 1.0
+#define KT (1.380662e-23 * 300.0)
+#define ANGSTROM_PER_METER 1.0e10
+#define ELEMENTARY_CHARGE 1.6021892e-19
+#define AVOGADRO 6.022045e23
+#define ISOTONIC_CONCENTRATION 0.154 /* [mol/liter] */
+#define LITER_PER_CUBIC_METER 1000.0
+#define DEBYE_HUECKEL_LENGTH (ANGSTROM_PER_METER/sqrt(2.0*AVOGADRO*ISOTONIC_CONCENTRATION*LITER_PER_CUBIC_METER*ELEMENTARY_CHARGE*ELEMENTARY_CHARGE/8.85418782e-12/80.0/KT)) /* [A] */
+#define ISOTONIC_WATER_PER_ION 361.0
+#define FOUR_PI_EPS_EPSR (4.0*PI*8.85418782e-12*80.0)
+#define NR_OF_DEBYE_HUECKEL_MONTE_CARLO_MOVES 2000000
+
+#define PDB_P_ATOMNR 5
+#define PDB_L_ATOMNR 6
+#define PDB_P_ATOMSTR 12
+#define PDB_L_ATOMSTR 4
+#define PDB_P_RESIDSTR 17
+#define PDB_L_RESIDSTR 4
+#define PDB_P_RESIDNR 22
+#define PDB_L_RESIDNR 5
+#define PDB_P_XKO 30
+#define PDB_L_XKO 8
+#define PDB_P_YKO 38
+#define PDB_L_YKO 8
+#define PDB_P_ZKO 46
+#define PDB_L_ZKO 8
+#define PDB_P_BETA 54
+#define PDB_L_BETA 6
+#define PDB_P_HARMON 60
+#define PDB_L_HARMON 6
+#define PDB_P_SEGIDSTR 72
+#define PDB_L_SEGIDSTR 4
+
+#define PSF_P_ATOMNR 0
+#define PSF_L_ATOMNR 8
+#define PSF_P_SEGIDSTR 9
+#define PSF_L_SEGIDSTR 4
+#define PSF_P_RESIDNR 13
+#define PSF_L_RESIDNR 6
+#define PSF_P_RESIDSTR 19
+#define PSF_L_RESIDSTR 4
+#define PSF_P_ATOMSTR 24
+#define PSF_L_ATOMSTR 4
+#define PSF_P_ATOMTYPSTR 29
+#define PSF_L_ATOMTYPSTR 4
+#define PSF_P_CHARGE 34
+#define PSF_L_CHARGE 15
+#define PSF_P_MASS 50
+#define PSF_L_MASS 9
+
+
+/**************** functions ***************************************************/
+
+static void error(int err_nr);
+static void terminate(void);
+static void here(int here_nr);
+static void skip_line(FILE *fp);
+static int read_string(FILE *f,char *str);
+static int strup(char *str);
+static int erase_spaces(char *str);
+
+static int read_next_pdbdata(FILE *fh,int *atom_nr,double *ko,double *beta,double *harmon,char *atomstr,char *residstr,int *residnr,char *segidstr);
+static int patch_pdb_coords(FILE *fh,FILE *fh1,double x,double y,double z);
+static void add_pdb_tip(FILE *fp,int flag,double x,double y,double z,long int atom_nr,int res_id,int seg_id);
+static void add_pdb_ion(FILE *fp,int iontype,double x,double y,double z,long int atom_nr,int res_id);
+static int goto_psf_atomdata(FILE *h_psf);
+static int read_next_psfatom(FILE *fh,int *atom_nr,char *atom_typestr,double *charge,double *mass,char *atomstr,char *residstr,int *residnr,char *segidstr);
+static void read_pdb_file(char *infile);
+static void read_atom_charges_from_psf_file(char *infile);
+static void calc_bounding_sphere(void);
+static void cut_away(double theta, double phi);
+static void create_convex_volume(void);
+static double calc_maxdist(double xr, double yr, double zr);
+static void dice_data(void);
+static void do_pca(void);
+static void init_codebook_positions(void);
+static void init_codebook_directions(void);
+static void init_codebook_variances(void);
+static void compute_activities(void);
+static void learn_codebook_positions(double eps);
+static void learn_codebook_directions(double eps);
+static void learn_codebook_variances_soft_individual(double eps, double mu);
+static void learn_codebook_variances_soft_global(double eps, double mu);
+static void learn_codebook_variances_hard(double eps);
+static void equalize_codebook_variances(void);
+static void outputs(void);
+static double get_rhoaver2(double rhoaverstart, double rhoaverend, long int timax, long int ti);
+static double get_eps(double epsstart, double epsend, long int timax, long int ti);
+static void learn_gaussians(void);
+static double density_varrho(double x, double y, double z, double rhofac);
+static double density(double x, double y, double z);
+static double density_gradient(double x, double y, double z, double *gx, double *gy, double *gz);
+static double density_grad_curve(double x, double y, double z, double *gx, double *gy, double *gz, double *g, double *cr, double *curvature);
+static double get_min_distance(double rhofac, double level);
+static void adjust_surface_distance(void);
+static void create_volume(void);
+static void save_gaussian_parameters(void);
+static void save_boundary_parameters(void);
+static void surface_statistics(void);
+static void place_ions(void);
+static void dice_hydrogens(double x0, double y0, double z0, double *x1, double *y1, double *z1, double *x2, double *y2, double *z2);
+static double vdw_energy_force(double x, double y, double z, double *fx, double *fy, double *fz);
+static void place_water_molecules(void);
+static void check_max_atom_nr(long int nr);
+static void check_max_segment_nr(int nr);
+static void write_xplor_segment(FILE *fp, int segid, long int nr, int diff);
+static void write_xplor_segment_na(FILE *fp, long int nr);
+static void write_xplor_segment_cl(FILE *fp, long int nr);
+static void write_water_molecules(char *infile, char *outfile);
+static void group_water_molecules(void);
+
+void *malloc(size_t size);
+void *realloc(void* ptr, size_t size);
+void free(void *ptr);
+
+static int *ivector(int nl, int nh);
+static void free_ivector(int *v, int nl, int nh);
+
+static double *dvector(int nl, int nh);
+static void free_dvector(double *v, int nl, int nh);
+
+static double **dmatrix(int nrl, int nrh, int ncl, int nch);
+static void free_dmatrix(double **m, int nrl, int nrh, int ncl, int nch);
+
+static double ***dcube(int nrl, int nrh, int ncl, int nch, int npl, int nph);
+static void free_dcube(double ***m, int nrl, int nrh, int ncl, int nch, int npl, int nph);
+
+static void tred2(double **a,int n,double *d,double *e);
+static void tqli(double *d,double *e,int n,double **z);
+static void sort(int n, double *ra);
+static void sort2(int n, double *ra, double *rb);
+static void sort5(int n, double *ra, double *rb, double *rc, double *rd, double *re);
+
+static int *alloc_ints(int len);
+static double *alloc_doubles(int len);
+static int **alloc_ptrs(int len);
+
+static double ran2(long *idum);
+static double rang(void);
+static void bad_input(void);
+
+/**************** variables ***************************************************/
+
+static int ndata;
+static int ncodebook;
+static int natoms;
+static int nr_of_water_groups;
+static long int nwater;
+static long int maxnwater;
+static long int nions;
+static long int nbulkwater;
+static long int ngrid,ngrid1;
+static long int ti;
+static long int timax;
+static long int seed;
+static long int max_atom_nr_in_pdb;
+static double total_charge;
+static double eps,epsstart,epsend,min_rhoaver2,rhoaver2,rhoav2,temp,distmin,rho0;
+static double vol2,atot,prod,prod1,prod2,rhoaverstart,rhoaverend;
+static double min_entropy,entropy,enttfac;
+static double a_vdw,b_vdw;
+static double x_sphere;
+static double y_sphere;
+static double z_sphere;
+static double r_sphere;
+static double boundary_radius;
+static double water_shell_thickness;
+static double *xdata,*ydata,*zdata;
+static double *gauss_xm;
+static double *lambda;
+static double *gauss_dist;
+static double **ev;
+static double **cov;
+static double **gauss_y; /* codebook (r) vectors gauss_y[][r] */
+static double ***gauss_w; /* codebook (r) directions w[][j][r] (j-th ev) */
+static double **gauss_rho2; /* codebook (r) variances rho2[][r] */
+static double *gauss_vol;
+static double *gauss_height;
+static double *p; /* codebook (r) weight p[r] */
+static double *g; /* unnormalized activities g[r] */
+static double *a; /* normalized activities a[r] */
+static double *xx,*xt,*xtt;
+static double *xwater;
+static double *ywater;
+static double *zwater;
+static double *xatom;
+static double *yatom;
+static double *zatom;
+static double *qatom;
+static double *sigatom;
+static double *epsatom;
+static double *a_vdw_atom;
+static double *b_vdw_atom;
+static double *xgrid;
+static double *ygrid;
+static double *zgrid;
+static double *dgrid;
+static double *densgrid;
+static int *cutflags;
+static double *distgrid;
+static double *sdistgrid;
+static double *gradgrid;
+static double *curvegrid;
+static double *curvaturegrid;
+static int *replace_water_by_ion;
+static int *groupflags;
+static int write_surface_statistics_flag;
+static int write_volume_statistics_flag;
+static int use_gaussians_flag;
+static int use_boundary_flag;
+static int output_bulk_water_only_flag;
+static int no_solute_present_flag;
+static int output_no_solute_flag;
+static int add_ions_flag;
+static int output_mkpsf_script;
+static int water_shell_thickness_flag;
+static int ncodebook_flag;
+static int enforced_total_charge_flag;
+static int enforced_total_charge;
+
+
+static void error(int errornr)
+{
+ printf("error nr. %d\n",errornr);
+ exit(1);
+}
+
+
+static void terminate()
+{
+ fprintf(stderr,"\n\nSolvate terminated with fatal error.\n\n");
+ exit(1);
+}
+
+
+
+static void here(int herenr)
+{
+ printf("here %d\n",herenr);
+ return;
+}
+
+
+static void skip_line(FILE *fp)
+{
+ fgetc(fp);
+ for ( ; fgetc(fp)!='\n' ; ) ;
+ return;
+}
+
+
+static int read_string(FILE *f,char *str)
+{
+ int i,ch;
+ i=0;
+ str[0]=0;
+ do {
+ ch=fgetc(f);
+ if ((ch==EOF)||(ch=='\n')) {
+ str[i]=0;
+ if (ch==EOF) return -1;
+ else return 0;
+ } else {
+ str[i++]= (char)ch;
+ }
+ if (i>=MAX_STRING_SIZE-2) {
+ fprintf(stderr,"\n\nERROR: Line too long for string-buffer (read_string).\n");
+ fprintf(stderr,"Actual stringbuffer-size is %d.\n",MAX_STRING_SIZE);
+ str[i]=0;
+ return -1;
+ }
+ } while (ch!=EOF);
+ str[i]=0;
+ return -1;
+}
+
+
+
+
+static int strup(char *str)
+{
+ int i=0;
+ int toupper(int i);
+
+ while (str[i]!=0) {
+ str[i]=(char)toupper((int)str[i]);
+ i++;
+ }
+ return 0;
+}
+
+
+
+static int erase_spaces(char *str)
+{
+ int i,slen=(int)strlen(str);
+ int j,k;
+
+ for (i=0;i<slen;i++) {
+ if (str[i]!=32) break;
+ }
+ if (str[i]==0) {
+ str[0]=0;
+ return 0;
+ }
+ if (i==0) return 0;
+ for (j=i,k=0;j<slen;j++,k++) {
+ str[k]=str[j];
+ }
+ for(j=0;j<i;j++) {
+ str[slen-1-j]=32;
+ }
+ return 0;
+}
+
+
+
+/* read_next_pdbdata is from the EGO_VIII-distribution, (c) M. Eichinger */
+
+static int read_next_pdbdata(FILE *fh,int *atom_nr,double *ko,double *beta,double *harmon,char *atomstr,char *residstr,int *residnr,char *segidstr)
+{
+ int res;
+ double resd;
+ char linestr[MAX_STRING_SIZE+1];
+ char tmpstr[MAX_STRING_SIZE+1];
+
+ /* search for next line starting with 'ATOM' */
+ while (read_string(fh,linestr)!=-1) {
+ strup(linestr);
+ strncpy(tmpstr,linestr,4);
+ tmpstr[4]=0;
+ if (strcmp(tmpstr,"ATOM")==0) goto perform_atom_data; /* found one */
+ tmpstr[3]=0;
+ if (strcmp(tmpstr,"END")==0) return -1;
+ }
+ return -1;
+
+perform_atom_data:
+ /********** get the atom-number ******/
+ strncpy(tmpstr,linestr+PDB_P_ATOMNR,PDB_L_ATOMNR);
+ tmpstr[PDB_L_ATOMNR]=0;
+ if (sscanf(tmpstr,"%d",&res)!=1) goto illegal_pdb_line;
+ if (res<1) goto illegal_pdb_line;
+ *atom_nr=res;
+
+ /********** get the atom-string *************/
+ strncpy(tmpstr,linestr+PDB_P_ATOMSTR,PDB_L_ATOMSTR);
+ tmpstr[PDB_L_ATOMSTR]=0;
+ erase_spaces(tmpstr);
+ strcpy(atomstr,tmpstr);
+
+ /********** get the resid-string *************/
+ strncpy(tmpstr,linestr+PDB_P_RESIDSTR,PDB_L_RESIDSTR);
+ tmpstr[PDB_L_RESIDSTR]=0;
+ erase_spaces(tmpstr);
+ strcpy(residstr,tmpstr);
+
+ /********** get the resid-number *************/
+ strncpy(tmpstr,linestr+PDB_P_RESIDNR,PDB_L_RESIDNR);
+ tmpstr[PDB_L_RESIDNR]=0;
+ if (sscanf(tmpstr,"%d",&res)!=1) goto illegal_pdb_line;
+ if (res<1) goto illegal_pdb_line;
+ *residnr=res;
+
+ /********* get the x-coordinate ************/
+ strncpy(tmpstr,linestr+PDB_P_XKO,PDB_L_XKO);
+ tmpstr[PDB_L_XKO]=0;
+ if (sscanf(tmpstr,"%lf",&resd)!=1) goto illegal_pdb_line;
+ if (resd<-990.0) goto unknown_coords;
+ ko[0]=resd;
+ /********* get the y-coordinate ************/
+ strncpy(tmpstr,linestr+PDB_P_YKO,PDB_L_YKO);
+ tmpstr[PDB_L_YKO]=0;
+ if (sscanf(tmpstr,"%lf",&resd)!=1) goto illegal_pdb_line;
+ if (resd<-990.0) goto unknown_coords;
+ ko[1]=resd;
+ /********* get the z-coordinate ************/
+ strncpy(tmpstr,linestr+PDB_P_ZKO,PDB_L_ZKO);
+ tmpstr[PDB_L_ZKO]=0;
+ if (sscanf(tmpstr,"%lf",&resd)!=1) goto illegal_pdb_line;
+ if (resd<-990.0) goto unknown_coords;
+ ko[2]=resd;
+ /********* get the beta-value ***************/
+ strncpy(tmpstr,linestr+PDB_P_BETA,PDB_L_BETA);
+ tmpstr[PDB_L_BETA]=0;
+ if (sscanf(tmpstr,"%lf",&resd)!=1) goto illegal_pdb_line;
+ *beta=resd;
+ /******* get the harmonic constant ***********/
+ strncpy(tmpstr,linestr+PDB_P_HARMON,PDB_L_HARMON);
+ tmpstr[PDB_L_HARMON]=0;
+ if (sscanf(tmpstr,"%lf",&resd)!=1) goto illegal_pdb_line;
+ *harmon=resd;
+
+ /********** get the segid-string *************/
+ if ((int)strlen(linestr)<PDB_P_SEGIDSTR) {
+ segidstr[0]=0;
+ } else {
+ strncpy(tmpstr,linestr+PDB_P_SEGIDSTR,PDB_L_SEGIDSTR);
+ tmpstr[PDB_L_SEGIDSTR]=0;
+ erase_spaces(tmpstr);
+ strcpy(segidstr,tmpstr);
+ }
+
+ return 0;
+
+illegal_pdb_line:
+ fprintf(stderr,"\n\nFatal error: Illegal PDB-Line. Check row-positions\n");
+ fprintf(stderr,"ATOM!atomn! !st! !re!!resnr! !xko !!yko !!zko !!beta!!harmon! !se!\n");
+ fprintf(stderr,linestr);
+ return -2;
+
+unknown_coords:
+ fprintf(stderr,"\n\nFatal error: Unkown coordinates in PDB-File.\n");
+ fprintf(stderr,linestr);
+ return -2;
+}
+
+
+
+
+/* patch_pdb_coords is from the EGO_VIII-distribution, (c) M. Eichinger */
+
+
+static int patch_pdb_coords(FILE *fh,FILE *fh1,double x,double y,double z)
+{
+ int res;
+ long curpos;
+ char linestr[MAX_STRING_SIZE+1];
+ char tmpstr[MAX_STRING_SIZE+1];
+ /* search for next line starting with 'ATOM' */
+ do {
+ curpos=ftell(fh);
+ res=read_string(fh,linestr);
+ strup(linestr);
+ strncpy(tmpstr,linestr,4);
+ tmpstr[4]=0;
+ if (strcmp(tmpstr,"ATOM")==0) goto set_atom_data; /* found one */
+ tmpstr[3]=0;
+ fprintf(fh1,"%s\n",linestr);
+ fflush(fh1);
+ if (strcmp(tmpstr,"END")==0) return -1;
+ } while(res!=-1);
+ return -1;
+
+set_atom_data:
+
+ sprintf(tmpstr,"%8.3f ",x);
+ memcpy(linestr+PDB_P_XKO,tmpstr,PDB_L_XKO);
+
+ sprintf(tmpstr,"%8.3f ",y);
+ memcpy(linestr+PDB_P_YKO,tmpstr,PDB_L_YKO);
+
+ sprintf(tmpstr,"%8.3f ",z);
+ memcpy(linestr+PDB_P_ZKO,tmpstr,PDB_L_ZKO);
+
+ fprintf(fh1,"%s\n",linestr);
+ fflush(fh1);
+ return 0;
+}
+
+
+
+
+static void add_pdb_tip(FILE *fp,int flag,double x,double y,double z,long int atom_nr,int res_id,int seg_id)
+{
+ char tmpstr[MAX_STRING_SIZE+1];
+ char linestr[MAX_STRING_SIZE+1];
+
+ if (flag==0) {
+ strcpy(linestr,"ATOM 000000 OH2 TIP3 0 0.000 0.000 0.000 0.00 0.00 W000");
+ }
+ if (flag==1) {
+ strcpy(linestr,"ATOM 000000 H1 TIP3 0 0.000 0.000 0.000 0.00 0.00 W000");
+ }
+ if (flag==2) {
+ strcpy(linestr,"ATOM 000000 H2 TIP3 0 0.000 0.000 0.000 0.00 0.00 W000");
+ }
+ sprintf(tmpstr,"%6ld ",atom_nr);
+ memcpy(linestr+PDB_P_ATOMNR,tmpstr,PDB_L_ATOMNR);
+ sprintf(tmpstr,"%8.3f ",x);
+ memcpy(linestr+PDB_P_XKO,tmpstr,PDB_L_XKO);
+ sprintf(tmpstr,"%8.3f ",y);
+ memcpy(linestr+PDB_P_YKO,tmpstr,PDB_L_YKO);
+ sprintf(tmpstr,"%8.3f ",z);
+ memcpy(linestr+PDB_P_ZKO,tmpstr,PDB_L_ZKO);
+ sprintf(tmpstr,"%5d ",res_id);
+ memcpy(linestr+PDB_P_RESIDNR-1,tmpstr,PDB_L_RESIDNR);
+ sprintf(tmpstr,"%3d ",seg_id);
+ memcpy(linestr+PDB_P_SEGIDSTR+1,tmpstr,PDB_L_SEGIDSTR-1);
+ fprintf(fp,"%s\n",linestr);
+ fflush(fp);
+ return;
+}
+
+
+
+static void add_pdb_ion(FILE *fp,int iontype,double x,double y,double z,long int atom_nr,int res_id)
+{
+ char tmpstr[MAX_STRING_SIZE+1];
+ char linestr[MAX_STRING_SIZE+1];
+
+ if (iontype==1) {
+ strcpy(linestr,"ATOM 000000 NA INA 0 0.000 0.000 0.000 0.00 0.00 NA ");
+ }
+ else if (iontype==-1) {
+ strcpy(linestr,"ATOM 000000 CL ICL 0 0.000 0.000 0.000 0.00 0.00 CL ");
+ }
+ else {
+ fprintf(stderr,"\n\nERROR: Only sodium and chloride ions are supported here.\n");
+ terminate();
+ }
+ sprintf(tmpstr,"%6ld ",atom_nr);
+ memcpy(linestr+PDB_P_ATOMNR,tmpstr,PDB_L_ATOMNR);
+ sprintf(tmpstr,"%8.3f ",x);
+ memcpy(linestr+PDB_P_XKO,tmpstr,PDB_L_XKO);
+ sprintf(tmpstr,"%8.3f ",y);
+ memcpy(linestr+PDB_P_YKO,tmpstr,PDB_L_YKO);
+ sprintf(tmpstr,"%8.3f ",z);
+ memcpy(linestr+PDB_P_ZKO,tmpstr,PDB_L_ZKO);
+ sprintf(tmpstr,"%5d ",res_id);
+ memcpy(linestr+PDB_P_RESIDNR-1,tmpstr,PDB_L_RESIDNR);
+ fprintf(fp,"%s\n",linestr);
+ fflush(fp);
+ return;
+}
+
+
+
+
+static int goto_psf_atomdata(FILE *h_psf)
+{
+ static char lstr[MAX_STRING_SIZE];
+ static char tmpstr[MAX_STRING_SIZE];
+ int nr_of_atoms;
+
+ while (read_string(h_psf,lstr)!=-1) {
+ strup(lstr);
+ if (sscanf(lstr,"%d %s",&nr_of_atoms,tmpstr)==2) {
+ if (strcmp(tmpstr,"!NATOM")==0) {
+ if (nr_of_atoms!=natoms) {
+ fprintf(stderr,"\n\nERROR: Atom counts in pdb- and psf-file differ.\n");
+ terminate();
+ }
+ return 0;
+ }
+ }
+ }
+ fprintf(stderr,"\n\nERROR: No atom-data-section (!NATOM) in PSF-file.\n");
+ terminate();
+ return -1;
+}
+
+
+
+
+static int read_next_psfatom(FILE *fh,int *atom_nr, char *atom_typestr, double *charge, double *mass, char *atomstr, char *residstr, int *residnr, char *segidstr)
+{
+ int res;
+ double resd;
+ static char lstr[MAX_STRING_SIZE];
+ static char tmpstr[MAX_STRING_SIZE];
+
+ if (read_string(fh,lstr)==-1) return -1;
+ strup(lstr);
+
+ strncpy(tmpstr,lstr+PSF_P_ATOMNR,PSF_L_ATOMNR);
+ tmpstr[PSF_L_ATOMNR]=0;
+ if (sscanf(tmpstr,"%d",&res)!=1) goto illegal_psf_atomline;
+ if (res<0) goto illegal_psf_atomline;
+ *atom_nr=res;
+
+ /********** get the segid-string *************/
+ strncpy(tmpstr,lstr+PSF_P_SEGIDSTR,PSF_L_SEGIDSTR);
+ tmpstr[PSF_L_SEGIDSTR]=0;
+ erase_spaces(tmpstr);
+ strcpy(segidstr,tmpstr);
+
+ /********** get the resid-number *************/
+ strncpy(tmpstr,lstr+PSF_P_RESIDNR,PSF_L_RESIDNR);
+ tmpstr[PSF_L_RESIDNR]=0;
+ if (sscanf(tmpstr,"%d",&res)!=1) goto illegal_psf_atomline;
+ if (res<1) goto illegal_psf_atomline;
+ *residnr=res;
+
+ /********** get the resid-string *************/
+ strncpy(tmpstr,lstr+PSF_P_RESIDSTR,PSF_L_RESIDSTR);
+ tmpstr[PSF_L_RESIDSTR]=0;
+ erase_spaces(tmpstr);
+ strcpy(residstr,tmpstr);
+
+ /********** get the atom-string *************/
+ strncpy(tmpstr,lstr+PSF_P_ATOMSTR,PSF_L_ATOMSTR);
+ tmpstr[PSF_L_ATOMSTR]=0;
+ erase_spaces(tmpstr);
+ strcpy(atomstr,tmpstr);
+
+ /********** get the atomtype-string ********/
+ strncpy(tmpstr,lstr+PSF_P_ATOMTYPSTR,PSF_L_ATOMTYPSTR);
+ tmpstr[PSF_L_ATOMTYPSTR]=0;
+ erase_spaces(tmpstr);
+ strcpy(atom_typestr,tmpstr);
+
+ /********** get the charge *************/
+ strncpy(tmpstr,lstr+PSF_P_CHARGE,PSF_L_CHARGE);
+ tmpstr[PSF_L_CHARGE]=0;
+ if (sscanf(tmpstr,"%lf",&resd)!=1) goto illegal_psf_atomline;
+ *charge=resd;
+
+ /********** get the mass *************/
+ strncpy(tmpstr,lstr+PSF_P_MASS,PSF_L_MASS);
+ tmpstr[PSF_L_MASS]=0;
+ if (sscanf(tmpstr,"%lf",&resd)!=1) goto illegal_psf_atomline;
+ if (resd<0.5) goto illegal_psf_atomline;
+ *mass=resd;
+
+ return 0;
+
+illegal_psf_atomline:
+ fprintf(stderr,"\n\nFatal error: Illegal PSF-atom-data-line. Check row-positions !\n");
+ fprintf(stderr,"!atomnr! !se!!resd!!re! !as! !ts! !charge ! !mass !\n");
+ fprintf(stderr,lstr);
+ return -2;
+}
+
+
+
+
+
+static void read_pdb_file(char *infile)
+{
+ int i,res,resid_nr,atom_nr;
+ double beta,harmon;
+ double ko[3];
+ char atomstr[MAX_STRING_SIZE+1];
+ char residstr[MAX_STRING_SIZE+1];
+ char segidstr[MAX_STRING_SIZE+1];
+ char infile1[MAX_STRING_SIZE+1];
+ FILE *fp;
+
+
+ strcpy(infile1,infile);
+ strcat(infile1,".pdb");
+ max_atom_nr_in_pdb=0;
+ if (no_solute_present_flag==0) {
+ fprintf(stderr,"Reading solute from file %s ... ",infile1);
+ if ((fp=fopen(infile1,"r"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not read from file %s\n",infile1);
+ terminate();
+ }
+ natoms=0;
+ do {
+ res=read_next_pdbdata(fp,&atom_nr,ko,&beta,&harmon,atomstr,residstr,&resid_nr,segidstr);
+ if (res==-2) {
+ fprintf(stderr,"\n\nERROR: Error in pdb-file.\n");
+ terminate();
+ }
+ if (max_atom_nr_in_pdb<atom_nr) max_atom_nr_in_pdb=atom_nr;
+ natoms++;
+ } while (res!=-1);
+ fclose(fp);
+ natoms--;
+ }
+ else {
+ natoms=0;
+ }
+ if (natoms>=1) {
+ xatom=dvector(1,natoms);
+ yatom=dvector(1,natoms);
+ zatom=dvector(1,natoms);
+ qatom=dvector(1,natoms);
+ sigatom=dvector(1,natoms);
+ epsatom=dvector(1,natoms);
+ if ((fp=fopen(infile1,"r"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not read from file %s\n",infile1);
+ terminate();
+ }
+ for (i=1;i<=natoms;i++) {
+ res=read_next_pdbdata(fp,&atom_nr,ko,&beta,&harmon,atomstr,residstr,&resid_nr,segidstr);
+ if (res==-2) {
+ terminate();
+ }
+ xatom[i]=ko[0];
+ yatom[i]=ko[1];
+ zatom[i]=ko[2];
+ /* non-bonded vdw parameters are taken from XPLOR, param19.pro */
+ if (strncmp(atomstr,"H",1)==0) {
+ epsatom[i]=0.0498;
+ sigatom[i]=1.4254;
+ }
+ else if (strncmp(atomstr,"CH1",3)==0) {
+ epsatom[i]=0.0486;
+ sigatom[i]=4.2140;
+ }
+ else if (strncmp(atomstr,"CH2",3)==0) {
+ epsatom[i]=0.1142;
+ sigatom[i]=3.9823;
+ }
+ else if (strncmp(atomstr,"CH3",3)==0) {
+ epsatom[i]=0.1811;
+ sigatom[i]=3.8576;
+ }
+ else if (strncmp(atomstr,"C",1)==0) {
+ epsatom[i]=0.1200;
+ sigatom[i]=3.7418;
+ }
+ else if (strncmp(atomstr,"OC",2)==0) {
+ epsatom[i]=0.6469;
+ sigatom[i]=2.8509;
+ }
+ else if (strncmp(atomstr,"O",1)==0) {
+ epsatom[i]=0.1591;
+ sigatom[i]=2.8509;
+ }
+ else if (strncmp(atomstr,"N",1)==0) {
+ epsatom[i]=0.2384;
+ sigatom[i]=2.8509;
+ }
+ else if (strncmp(atomstr,"S",1)==0) {
+ epsatom[i]=0.0430;
+ sigatom[i]=3.3676;
+ }
+ else {
+ epsatom[i]=SIG_H2O;
+ sigatom[i]=0.15;
+ }
+ }
+ fclose(fp);
+ if (natoms==1) fprintf(stderr,"%d atom read.\n",natoms);
+ if (natoms!=1) fprintf(stderr,"%d atoms read.\n",natoms);
+ }
+ else {
+ if (no_solute_present_flag==0) {
+ fprintf(stderr,"No solute found; creating a pure water droplet at (0,0,0):\n\n");
+ }
+ else {
+ fprintf(stderr,"No solute given; creating a pure water droplet at (0,0,0):\n\n");
+ }
+ natoms=1;
+ xatom=dvector(1,natoms);
+ yatom=dvector(1,natoms);
+ zatom=dvector(1,natoms);
+ sigatom=dvector(1,natoms);
+ epsatom=dvector(1,natoms);
+ xatom[1] = 0.0;
+ yatom[1] = 0.0;
+ zatom[1] = 0.0;
+ sigatom[1] = 0.0;
+ epsatom[1] = 0.15;
+ }
+ return;
+}
+
+
+static void read_atom_charges_from_psf_file(char *infile)
+{
+ int i,res,atom_index,residnr;
+ double atom_charge,atom_mass;
+ char atomtypestr[MAX_STRING_SIZE+1];
+ char atomstr[MAX_STRING_SIZE+1];
+ char residstr[MAX_STRING_SIZE+1];
+ char segidstr[MAX_STRING_SIZE+1];
+ char infile1[MAX_STRING_SIZE+1];
+ FILE *fp;
+
+
+ strcpy(infile1,infile);
+ strcat(infile1,".psf");
+ if (no_solute_present_flag==0) {
+ total_charge = 0.0;
+ fprintf(stderr,"Reading atomic charges from file %s ... ",infile1);
+ if ((fp=fopen(infile1,"r"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not read from file %s\n",infile1);
+ terminate();
+ }
+ goto_psf_atomdata(fp);
+ for (i=1; i<=natoms; i++) {
+ res=read_next_psfatom(fp,&atom_index,atomtypestr,&atom_charge,&atom_mass,atomstr,residstr,&residnr,segidstr);
+ if (res==-2) {
+ fprintf(stderr,"\n\nERROR: Error in psf-file.\n");
+ terminate();
+ }
+ qatom[i]=atom_charge;
+ total_charge += atom_charge;
+ }
+ fclose(fp);
+ fprintf(stderr,"total charge is %+5.2f e.\n",total_charge);
+ }
+ return;
+}
+
+
+static double calc_maxdist(double xr, double yr, double zr)
+{
+ int ii;
+ double dx,dy,dz,maxd,d2;
+
+ maxd=0.0;
+ for (ii=1; ii<=natoms; ii++) {
+ dx=xr-xatom[ii];
+ dy=yr-yatom[ii];
+ dz=zr-zatom[ii];
+ d2=dx*dx+dy*dy+dz*dz;
+ if (d2>maxd) {
+ maxd=d2;
+ }
+ }
+ if (maxd==0.0) maxd=1.0e-10;
+ return sqrt(maxd);
+}
+
+
+
+
+
+static void calc_bounding_sphere()
+{
+ int i,flag;
+ double stepwidth;
+ double xmin,xmax;
+ double ymin,ymax;
+ double zmin,zmax;
+ double xr,xrnew;
+ double yr,yrnew;
+ double zr,zrnew;
+ double mr,mrnew;
+
+ fprintf(stderr,"\nCalculating bounding sphere ... ");
+ xmin=1.0e20;
+ ymin=1.0e20;
+ zmin=1.0e20;
+ xmax=-1.0e20;
+ ymax=-1.0e20;
+ zmax=-1.0e20;
+ for (i=1;i<=natoms;i++) {
+ if (xatom[i]<xmin) xmin=xatom[i];
+ if (xatom[i]>xmax) xmax=xatom[i];
+ if (yatom[i]<ymin) ymin=yatom[i];
+ if (yatom[i]>ymax) ymax=yatom[i];
+ if (zatom[i]<zmin) zmin=zatom[i];
+ if (zatom[i]>zmax) zmax=zatom[i];
+ }
+ xr=(xmin+xmax)/2.0;
+ yr=(ymin+ymax)/2.0;
+ zr=(zmin+zmax)/2.0;
+ mr=calc_maxdist(xr,yr,zr);
+ stepwidth=INITIAL_STEP_WIDTH_FOR_CALC_BOUNDING_SPHERE;
+ do {
+ do {
+ flag=0;
+ for (i=0; i<50; i++) {
+ xrnew=xr-stepwidth*rang();
+ yrnew=yr-stepwidth*rang();
+ zrnew=zr-stepwidth*rang();
+ mrnew=calc_maxdist(xrnew,yrnew,zrnew);
+ if (mrnew<mr) {
+ mr=mrnew;
+ xr=xrnew;
+ yr=yrnew;
+ zr=zrnew;
+ flag=1;
+ }
+ }
+ } while (flag==1);
+ stepwidth /= STEP_WIDTH_DECREASE_FOR_CALC_BOUNDING_SPHERE;
+ } while (stepwidth>=MINIMAL_STEP_WIDTH_FOR_CALC_BOUNDING_SPHERE);
+ x_sphere=xr;
+ y_sphere=yr;
+ z_sphere=zr;
+ r_sphere=mr;
+ if (r_sphere >= boundary_radius) {
+ fprintf(stderr,"\n\nERROR: Selected maximum boundary radius (%f) is smaller\n",boundary_radius);
+ fprintf(stderr," than calculated bounding sphere radius (%f).\n",r_sphere);
+ fprintf(stderr," Use a larger boundary radius!\n");
+ terminate();
+ }
+ fprintf(stderr,"done.\n");
+ return;
+}
+
+
+static void cut_away(double theta, double phi)
+{
+ long int i,j,k;
+ double xx,yy,zz,dis;
+ double d11,d12,d13;
+ double d21,d22,d23;
+ double d31,d32,d33;
+ double dis_closest;
+ double **d1, **d2, **dd;
+
+ d1=dmatrix(1,3,1,3);
+ d2=dmatrix(1,3,1,3);
+ dd=dmatrix(1,3,1,3);
+ d1[1][1]=cos(theta/180.0*PI);
+ d1[1][2]=0.0;
+ d1[1][3]=sin(theta/180.0*PI);
+ d1[2][1]=0.0;
+ d1[2][2]=1.0;
+ d1[2][3]=0.0;
+ d1[3][1]=-sin(theta/180.0*PI);
+ d1[3][2]=0.0;
+ d1[3][3]=cos(theta/180.0*PI);
+ d2[1][1]=cos(phi/180.0*PI);
+ d2[1][2]=sin(phi/180.0*PI);
+ d2[1][3]=0.0;
+ d2[2][1]=-sin(phi/180.0*PI);
+ d2[2][2]=cos(phi/180.0*PI);
+ d2[2][3]=0.0;
+ d2[3][1]=0.0;
+ d2[3][2]=0.0;
+ d2[3][3]=1.0;
+ for (i=1;i<=3;i++) {
+ for (j=1;j<=3;j++) {
+ dd[i][j]=0.0;
+ for (k=1;k<=3;k++) {
+ dd[i][j] += (d1[i][k]*d2[k][j]);
+ }
+ }
+ }
+ d11=dd[1][1];
+ d12=dd[1][2];
+ d13=dd[1][3];
+ d21=dd[2][1];
+ d22=dd[2][2];
+ d23=dd[2][3];
+ d31=dd[3][1];
+ d32=dd[3][2];
+ d33=dd[3][3];
+ free_dmatrix(d1,1,3,1,3);
+ free_dmatrix(d2,1,3,1,3);
+ free_dmatrix(dd,1,3,1,3);
+ dis_closest=-1.0e20;
+ for (i=1; i<=natoms; i++) {
+ xx = d11*xatom[i] + d12*yatom[i] + d13*zatom[i];
+ yy = d21*xatom[i] + d22*yatom[i] + d23*zatom[i];
+ zz = d31*xatom[i] + d32*yatom[i] + d33*zatom[i];
+ dis=zz+(xx*xx+yy*yy)/(2.0*boundary_radius);
+ if (dis >= dis_closest) dis_closest=dis;
+ }
+ dis_closest += 0.5;
+ for (i=1; i<=ngrid; i++) {
+ if (cutflags[i]==1) {
+ xx = d11*xgrid[i] + d12*ygrid[i] + d13*zgrid[i];
+ yy = d21*xgrid[i] + d22*ygrid[i] + d23*zgrid[i];
+ zz = d31*xgrid[i] + d32*ygrid[i] + d33*zgrid[i];
+ dis=zz+(xx*xx+yy*yy)/(2.0*boundary_radius);
+ if (dis>dis_closest) cutflags[i]=0;
+ }
+ }
+ return;
+}
+
+
+
+static void create_convex_volume(void)
+{
+ long int i,ii,maxn;
+ double x,y,z;
+ double gridmax;
+ double theta,phi,r2,phistep;
+ double *xgrid1;
+ double *ygrid1;
+ double *zgrid1;
+
+ fprintf(stderr,"Creating convex volume (max. radius is %f) ... ",boundary_radius);
+ for (i=1; i<=natoms; i++) {
+ xatom[i] -= x_sphere;
+ yatom[i] -= y_sphere;
+ zatom[i] -= z_sphere;
+ }
+ gridmax=floor(r_sphere)+2.0;
+ maxn=floor(MAX_NR_OF_GRID_POINTS_FACTOR*4.0/3.0*PI*gridmax*gridmax*gridmax);
+ xgrid = dvector(1,maxn);
+ ygrid = dvector(1,maxn);
+ zgrid = dvector(1,maxn);
+ cutflags = ivector(1,maxn);
+ i=1;
+ r2=gridmax*gridmax;
+ for (x=-gridmax; x<gridmax+0.1; x++) {
+ for (y=-gridmax; y<gridmax+0.1; y++) {
+ for (z=-gridmax; z<gridmax+0.1; z++) {
+ if ((x*x+y*y+z*z)<=r2) {
+ xgrid[i]=x;
+ ygrid[i]=y;
+ zgrid[i]=z;
+ cutflags[i]=1;
+ i++;
+ if (i>=maxn) {
+ fprintf(stderr,"\n\nERROR: Maximum number of grid points exceeded.\n");
+ fprintf(stderr," Increase MAX_NR_OF_GRID_POINTS_FACTOR!\n");
+ terminate();
+ }
+ }
+ }
+ }
+ }
+ ngrid=i-1;
+
+ cut_away(0.0,0.0);
+ cut_away(90.0,0.0);
+ cut_away(90.0,90.0);
+ cut_away(90.0,180.0);
+ cut_away(90.0,270.0);
+ cut_away(180.0,0.0);
+ ngrid1=0;
+ for (i=1; i<=ngrid; i++) {
+ if (cutflags[i]==1) {
+ ngrid1++;
+ }
+ }
+ xgrid1=dvector(1,ngrid1);
+ ygrid1=dvector(1,ngrid1);
+ zgrid1=dvector(1,ngrid1);
+ ii=1;
+ for (i=1; i<=ngrid; i++) {
+ if (cutflags[i]==1) {
+ xgrid1[ii] = xgrid[i];
+ ygrid1[ii] = ygrid[i];
+ zgrid1[ii] = zgrid[i];
+ ii++;
+ }
+ }
+ free_dvector(xgrid,1,maxn);
+ free_dvector(ygrid,1,maxn);
+ free_dvector(zgrid,1,maxn);
+ free_ivector(cutflags,1,maxn);
+ xgrid=xgrid1;
+ ygrid=ygrid1;
+ zgrid=zgrid1;
+ ngrid=ii-1;
+ cutflags = ivector(1,ngrid);
+ for (i=1; i<=ngrid; i++) cutflags[i]=1;
+ for (theta=ANGLE_STEP_FOR_CUT_AWAY; theta<180.1-ANGLE_STEP_FOR_CUT_AWAY; theta+=ANGLE_STEP_FOR_CUT_AWAY) {
+ phistep=360.0/floor((360.0-10.0*ANGLE_STEP_FOR_CUT_AWAY)/ANGLE_STEP_FOR_CUT_AWAY*sin(theta*PI/180.0)+10.0);
+ for (phi=0.0; phi<360.1-phistep; phi+=phistep) {
+ cut_away(theta,phi);
+ }
+ }
+ ngrid1=0;
+ for (i=1; i<=ngrid; i++) {
+ if (cutflags[i]==1) {
+ ngrid1++;
+ }
+ }
+ xgrid1=dvector(1,ngrid1);
+ ygrid1=dvector(1,ngrid1);
+ zgrid1=dvector(1,ngrid1);
+ ii=1;
+ for (i=1; i<=ngrid; i++) {
+ if (cutflags[i]==1) {
+ xgrid1[ii] = xgrid[i];
+ ygrid1[ii] = ygrid[i];
+ zgrid1[ii] = zgrid[i];
+ ii++;
+ }
+ }
+ free_dvector(xgrid,1,ngrid);
+ free_dvector(ygrid,1,ngrid);
+ free_dvector(zgrid,1,ngrid);
+ free_ivector(cutflags,1,ngrid);
+ xgrid=xgrid1;
+ ygrid=ygrid1;
+ zgrid=zgrid1;
+ ngrid=ii-1;
+ for (i=1; i<=natoms; i++) {
+ xatom[i] += x_sphere;
+ yatom[i] += y_sphere;
+ zatom[i] += z_sphere;
+ }
+ for (i=1; i<=ngrid; i++) {
+ xgrid[i] += x_sphere;
+ ygrid[i] += y_sphere;
+ zgrid[i] += z_sphere;
+ }
+ fprintf(stderr,"done.\n");
+ return;
+}
+
+
+
+
+
+static void dice_data()
+{
+ int i,gridnr;
+ double sigma;
+
+ fprintf(stderr,"Gauss-sampling convex volume ... ");
+ ndata=NR_OF_DICE_DATA;
+ sigma=water_shell_thickness;
+ xdata = dvector(1,ndata);
+ ydata = dvector(1,ndata);
+ zdata = dvector(1,ndata);
+ for (i=1;i<=ndata;i++) {
+ gridnr=1+floor(ngrid*ran2(&seed));
+ if ((gridnr<1)||(gridnr>ngrid)) {
+ fprintf(stderr,"\n\nERROR: This should not happen. Sorry.\n");
+ terminate();
+ }
+ xdata[i]=xgrid[gridnr]+sigma*rang();
+ ydata[i]=ygrid[gridnr]+sigma*rang();
+ zdata[i]=zgrid[gridnr]+sigma*rang();
+ }
+ free_dvector(xgrid,1,ngrid);
+ free_dvector(ygrid,1,ngrid);
+ free_dvector(zgrid,1,ngrid);
+ fprintf(stderr,"done.\n");
+ return;
+}
+
+
+static void do_pca()
+{
+ int i,j;
+ double *e;
+
+ cov = dmatrix(1,3,1,3);
+ gauss_xm = dvector(1,3);
+ gauss_y = dmatrix(1,3,1,ncodebook);
+ gauss_w = dcube(1,3,1,3,1,ncodebook);
+ gauss_rho2 = dmatrix(1,3,1,ncodebook);
+ p = dvector(1,ncodebook);
+ ev = dmatrix(1,3,1,3);
+ lambda = dvector(1,3);
+ g=dvector(1,ncodebook);
+ a=dvector(1,ncodebook);
+ gauss_dist=dvector(1,ncodebook);
+ xx=dvector(1,3);
+ xt=dvector(1,3);
+ xtt=dvector(1,3);
+
+ /*** calculate covariance matrix: ***/
+
+ for (i=1;i<=3;i++) {
+ gauss_xm[i]=0.0;
+ }
+ for (i=1;i<=ndata;i++) {
+ gauss_xm[1] += xdata[i];
+ gauss_xm[2] += ydata[i];
+ gauss_xm[3] += zdata[i];
+ }
+ for (i=1;i<=3;i++) {
+ gauss_xm[i] /= (1.0*ndata);
+ }
+ for (i=1;i<=3;i++) {
+ for (j=1;j<=3;j++) {
+ cov[i][j]=0.0;
+ }
+ }
+ for (i=1;i<=ndata;i++) {
+ cov[1][1] += (xdata[i]-gauss_xm[1])*(xdata[i]-gauss_xm[1]);
+ cov[1][2] += (xdata[i]-gauss_xm[1])*(ydata[i]-gauss_xm[2]);
+ cov[1][3] += (xdata[i]-gauss_xm[1])*(zdata[i]-gauss_xm[3]);
+ cov[2][1] += (ydata[i]-gauss_xm[2])*(xdata[i]-gauss_xm[1]);
+ cov[2][2] += (ydata[i]-gauss_xm[2])*(ydata[i]-gauss_xm[2]);
+ cov[2][3] += (ydata[i]-gauss_xm[2])*(zdata[i]-gauss_xm[3]);
+ cov[3][1] += (zdata[i]-gauss_xm[3])*(xdata[i]-gauss_xm[1]);
+ cov[3][2] += (zdata[i]-gauss_xm[3])*(ydata[i]-gauss_xm[2]);
+ cov[3][3] += (zdata[i]-gauss_xm[3])*(zdata[i]-gauss_xm[3]);
+ }
+ for (i=1;i<=3;i++) {
+ for (j=1;j<=3;j++) {
+ cov[i][j] /= (1.0*ndata);
+ }
+ }
+
+ /*** diagonalize covariance-matrix: ***/
+
+ e = dvector(1,3);
+ for (i=1;i<=3;i++) {
+ for (j=1;j<=3;j++) {
+ ev[i][j] = cov[i][j];
+ }
+ }
+ tred2(ev,3,lambda,e);
+ tqli(lambda,e,3,ev); /* the eigenvectors j are now in ev[][j] */
+ free_dvector(e,1,3);
+
+ /* ugly sort */
+ if (lambda[1]<lambda[2]) {
+ temp=lambda[1]; lambda[1]=lambda[2]; lambda[2]=temp;
+ temp=ev[1][1]; ev[1][1]=ev[1][2]; ev[1][2]=temp;
+ temp=ev[2][1]; ev[2][1]=ev[2][2]; ev[2][2]=temp;
+ temp=ev[3][1]; ev[3][1]=ev[3][2]; ev[3][2]=temp;
+ }
+ if (lambda[1]<lambda[3]) {
+ temp=lambda[1]; lambda[1]=lambda[3]; lambda[3]=temp;
+ temp=ev[1][1]; ev[1][1]=ev[1][3]; ev[1][3]=temp;
+ temp=ev[2][1]; ev[2][1]=ev[2][3]; ev[2][3]=temp;
+ temp=ev[3][1]; ev[3][1]=ev[3][3]; ev[3][3]=temp;
+ }
+ if (lambda[2]<lambda[3]) {
+ temp=lambda[2]; lambda[2]=lambda[3]; lambda[3]=temp;
+ temp=ev[1][2]; ev[1][2]=ev[1][3]; ev[1][3]=temp;
+ temp=ev[2][2]; ev[2][2]=ev[2][3]; ev[2][3]=temp;
+ temp=ev[3][2]; ev[3][2]=ev[3][3]; ev[3][3]=temp;
+ }
+ return;
+}
+
+
+static void init_codebook_positions()
+{
+ int i,r;
+
+ for (r=1;r<=ncodebook;r++) {
+ for (i=1;i<=3;i++) {
+ gauss_y[i][r]=gauss_xm[i];
+ }
+ }
+ return;
+}
+
+
+
+static void init_codebook_directions()
+{
+ int i,j,r;
+
+ for (r=1;r<=ncodebook;r++) {
+ for (i=1;i<=3;i++) {
+ for (j=1;j<=3;j++) {
+ gauss_w[i][j][r]=ev[i][j];
+ }
+ }
+ }
+ return;
+}
+
+
+
+static void init_codebook_variances()
+{
+ int i,r;
+
+ rho0=sqrt(lambda[1]);
+ for (r=1;r<=ncodebook;r++) {
+ for (i=1;i<=3;i++) {
+ gauss_rho2[i][r]=FACTOR_FOR_INITIAL_LAMBDA_FOR_LEARNS_GAUSSIANS*lambda[i];
+ }
+ }
+ return;
+}
+
+
+
+static void init_parameters()
+{
+ int r;
+
+ entropy=1.0e10;
+ min_entropy=1.0e10;
+ min_rhoaver2=1.0e10;
+ enttfac=ENTROPY_AVERAGE_LENGTH/(1.0*timax);
+
+ /*** init gauss weights p[r] ***/
+
+ for (r=1;r<=ncodebook;r++) {
+ p[r]=1.0/(1.0*ncodebook);
+ }
+ return;
+}
+
+
+
+static void compute_activities()
+{
+ int r,i,j;
+
+ for (r=1;r<=ncodebook;r++) {
+ for (i=1;i<=3;i++) {
+ xt[i]=0.0;
+ }
+ for (i=1;i<=3;i++) {
+ for (j=1;j<=3;j++) {
+ xt[i] += (gauss_w[j][i][r]*(xx[j]-gauss_y[j][r])); /* XT=W^T*(x-y_r) */
+ }
+ }
+ for (i=1;i<=3;i++) {
+ xt[i] /= gauss_rho2[i][r]; /* XT=GT*XT */
+ }
+ for (i=1;i<=3;i++) {
+ xtt[i]=0.0;
+ }
+ for (i=1;i<=3;i++) {
+ for (j=1;j<=3;j++) {
+ xtt[i] += (gauss_w[i][j][r]*xt[j]); /* XTT=W*XT */
+ }
+ }
+ gauss_dist[r]=0.0;
+ for (j=1;j<=3;j++) {
+ gauss_dist[r] += ((xx[j]-gauss_y[j][r])*xtt[j]); /* dist_r=(x-y_r)^T*XTT */
+ }
+ gauss_dist[r] *= 0.5;
+ }
+ distmin=1.0e200;
+ for (r=1;r<=ncodebook;r++) {
+ if (gauss_dist[r] <= distmin) distmin=gauss_dist[r];
+ }
+ for (r=1;r<=ncodebook;r++) {
+ gauss_dist[r] -= distmin;
+ }
+ for (r=1;r<=ncodebook;r++) {
+ if (gauss_dist[r]>100.0) {
+ g[r]=0.0;
+ }
+ else {
+ g[r]=exp(-gauss_dist[r]);
+ }
+ vol2=pow(2.0*PI,3.0/2.0);
+ for (i=1;i<=3;i++) {
+ vol2 *= sqrt(gauss_rho2[i][r]);
+ }
+ g[r] /= vol2;
+ }
+ atot=0.0;
+ for (r=1;r<=ncodebook;r++) {
+ atot += (p[r]*g[r]);
+ }
+ for (r=1;r<=ncodebook;r++) {
+ a[r] = (p[r]*g[r])/atot;
+ }
+
+ /* sum moving-averaged kulbak-entropy: */
+ entropy = (1.0-enttfac)*entropy - enttfac*(log(atot)-distmin);
+ if (entropy < min_entropy) {
+ min_entropy=entropy;
+ min_rhoaver2=rhoaver2;
+ }
+ return;
+}
+
+
+static void learn_codebook_positions(double eps)
+{
+ int i,r;
+
+ /* learn codebook vectors y[][r] */
+ /* y_r := y_r + eps*[a_r*(x-y_r) + noise] */
+
+ for (r=1;r<=ncodebook;r++) {
+ for (i=1;i<=3;i++) {
+ gauss_y[i][r] += (eps*(a[r]*(xx[i]-gauss_y[i][r])
+ +NOISE_FOR_LEARN_CODEBOOK_POSITIONS*rang()/sqrt(gauss_rho2[1][r])));
+ }
+ }
+ return;
+}
+
+
+
+
+static void learn_codebook_directions(double eps)
+{
+ int i,j,k,r;
+
+ /* learn codebook directions w[][j][r] */
+ /* w_j = w_j + eps*a_r*(w_j*(x-y))*(x-y) */
+
+ for (r=1;r<=ncodebook;r++) {
+ for (j=1;j<=3;j++) {
+ prod=0.0;
+ for (i=1;i<=3;i++) {
+ prod += (gauss_w[i][j][r]*(xx[i]-gauss_y[i][r]));
+ }
+ for (i=1;i<=3;i++) {
+ gauss_w[i][j][r] += ((eps*a[r]*prod*(xx[i]-gauss_y[i][r]))/(rho0*rho0));
+ }
+ }
+ }
+
+ /* ortho-normalize codebook directions w[][j][r] (schmidt) */
+
+ for (r=1;r<=ncodebook;r++) {
+ for (k=2;k<=3;k++) {
+ for (j=1;j<k;j++) {
+ prod1=0.0;
+ prod2=0.0;
+ for (i=1;i<=3;i++) {
+ prod1 += (gauss_w[i][k][r]*gauss_w[i][j][r]);
+ prod2 += (gauss_w[i][j][r]*gauss_w[i][j][r]);
+ }
+ for (i=1;i<=3;i++) {
+ gauss_w[i][k][r] -= (prod1/prod2*gauss_w[i][j][r]);
+ }
+ }
+ }
+ for (j=1;j<=3;j++) {
+ prod=0.0;
+ for (i=1;i<=3;i++) {
+ prod += (gauss_w[i][j][r]*gauss_w[i][j][r]);
+ }
+ prod=1.0/sqrt(prod);
+ for (i=1;i<=3;i++) {
+ gauss_w[i][j][r] *= prod;
+ }
+ }
+ }
+ return;
+}
+
+
+
+static void learn_codebook_variances_soft_individual(double eps, double mu)
+{
+ int r,i,j;
+
+ /* soft volume (2): individual constraint to rhoaver */
+ for (r=1;r<=ncodebook;r++) {
+ for (j=1;j<=3;j++) {
+ prod=0.0;
+ for (i=1;i<=3;i++) {
+ prod += (gauss_w[i][j][r]*(xx[i]-gauss_y[i][r]));
+ }
+ prod2=prod*prod;
+ gauss_rho2[j][r] += (eps*a[r]*((prod2-gauss_rho2[j][r])-mu*(gauss_rho2[j][r]-rhoaver2)));
+ }
+ }
+ return;
+}
+
+
+
+static void learn_codebook_variances_soft_global(double eps, double mu)
+{
+ int r,i,j;
+ double mufactor;
+
+ /* soft volume (1): global */
+ for (r=1;r<=ncodebook;r++) {
+ rhoav2=1.0;
+ for (j=1;j<=3;j++) {
+ rhoav2 *= (gauss_rho2[j][r]);
+ }
+ rhoav2=pow(rhoav2,1.0/3.0);
+ mufactor=mu*(1.0-rhoaver2/rhoav2);
+ for (j=1;j<=3;j++) {
+ prod=0.0;
+ for (i=1;i<=3;i++) {
+ prod += (gauss_w[i][j][r]*(xx[i]-gauss_y[i][r]));
+ }
+ prod2=prod*prod;
+ gauss_rho2[j][r] += (eps*a[r]*((prod2-gauss_rho2[j][r])-mufactor*gauss_rho2[j][r]));
+ }
+ }
+ return;
+}
+
+
+static void equalize_codebook_variances()
+{
+ int r,j;
+
+ /* this routine is only used if natoms==1, so that we have *really* a sphere */
+ for (r=1;r<=ncodebook;r++) {
+ rhoav2=1.0;
+ for (j=1;j<=3;j++) {
+ rhoav2 *= (gauss_rho2[j][r]);
+ }
+ rhoav2=pow(rhoav2,1.0/3.0);
+ for (j=1;j<=3;j++) {
+ gauss_rho2[j][r] = rhoav2;
+ }
+ }
+ return;
+}
+
+
+
+static void learn_codebook_variances_hard(double eps)
+{
+ int r,i,j;
+ double mufactor;
+
+ /* hard volume */
+ for (r=1;r<=ncodebook;r++) {
+ for (j=1;j<=3;j++) {
+ prod=0.0;
+ for (i=1;i<=3;i++) {
+ prod += (gauss_w[i][j][r]*(xx[i]-gauss_y[i][r]));
+ }
+ prod2=prod*prod;
+ gauss_rho2[j][r] += eps*a[r]*(prod2-gauss_rho2[j][r]);
+ }
+ rhoav2=1.0;
+ for (j=1;j<=3;j++) {
+ rhoav2 *= (gauss_rho2[j][r]);
+ }
+ rhoav2=pow(rhoav2,1.0/3.0);
+ mufactor=rhoaver2/rhoav2;
+ for (j=1;j<=3;j++) {
+ gauss_rho2[j][r] *= mufactor;
+ }
+ }
+ return;
+}
+
+
+static void outputs()
+{
+ int r,i,j;
+
+ /*** output y[][r], sqrt(rho2[j][r]), w[i][j][r] ***/
+
+ printf("%f\n",sqrt(rhoaver2));
+ printf("%f\n",entropy);
+ for (r=1;r<=ncodebook;r++) {
+ for (j=1;j<=3;j++) {
+ printf("%f\n",gauss_y[j][r]);
+ }
+ for (j=1;j<=3;j++) {
+ printf("%f\n",sqrt(gauss_rho2[j][r]));
+ }
+ for (j=1;j<=3;j++) {
+ for (i=1;i<=3;i++) {
+ printf("%f ",gauss_w[i][j][r]);
+ }
+ printf("\n");
+ }
+ }
+ return;
+
+}
+
+
+
+static double get_rhoaver2(double r1, double r2, long int tmax, long int t)
+{
+ double rav;
+
+ rav = r1*pow((r2/r1),((1.0*t)/(1.0*tmax)));
+ return (rav*rav);
+}
+
+
+static double get_eps(double e1, double e2, long int tmax, long int t)
+{
+ return (e1*pow((e2/e1),((1.0*t)/(1.0*tmax))));
+}
+
+
+
+
+
+static void learn_gaussians()
+{
+ if (ncodebook==1) {
+ fprintf(stderr,"Approximating volume with 1 gaussian: Phase 1/4...");
+ }
+ else {
+ fprintf(stderr,"Approximating volume with %d gaussians: Phase 1/4...",ncodebook);
+ }
+ do_pca();
+ timax=TIMAX_FACTOR*ndata;
+ init_parameters();
+ init_codebook_positions();
+ init_codebook_directions();
+ init_codebook_variances();
+ rhoaver2 = pow((gauss_rho2[1][1]*gauss_rho2[2][1]*gauss_rho2[3][1]),1.0/(1.0*3.0));
+ rhoaverstart=sqrt(rhoaver2)*RHOAVERSTART_FACTOR;
+ rhoaverend=sqrt(rhoaver2)*RHOAVEREND_FACTOR;
+ for (ti=0;ti<timax;ti++) {
+ xx[1]=xdata[1+ti%ndata];
+ xx[2]=ydata[1+ti%ndata];
+ xx[3]=zdata[1+ti%ndata];
+ rhoaver2 = get_rhoaver2(rhoaverstart,rhoaverend,timax,ti);
+ compute_activities();
+ learn_codebook_positions(EPS_CONST_FOR_LEARN_POSITIONS);
+ learn_codebook_directions(EPS_CONST_FOR_LEARN_DIRECTIONS);
+ learn_codebook_variances_hard(EPS_CONST_FOR_LEARN_VARIANCES);
+ }
+
+ fprintf(stderr,"2/4...");
+ rhoaverend = sqrt(min_rhoaver2);
+ timax=TIMAX_FACTOR*ndata;
+ init_parameters();
+ init_codebook_positions();
+ init_codebook_directions();
+ init_codebook_variances();
+ rhoaver2 = pow((gauss_rho2[1][1]*gauss_rho2[2][1]*gauss_rho2[3][1]),1.0/(1.0*3.0));
+ rhoaverstart=sqrt(rhoaver2)*RHOAVERSTART_FACTOR;
+ for (ti=0;ti<timax;ti++) {
+ xx[1]=xdata[1+ti%ndata];
+ xx[2]=ydata[1+ti%ndata];
+ xx[3]=zdata[1+ti%ndata];
+ rhoaver2 = get_rhoaver2(rhoaverstart,rhoaverend,timax,ti);
+ compute_activities();
+ learn_codebook_positions(EPS_CONST_FOR_LEARN_POSITIONS);
+ learn_codebook_directions(EPS_CONST_FOR_LEARN_DIRECTIONS);
+ learn_codebook_variances_hard(EPS_CONST_FOR_LEARN_VARIANCES);
+ }
+
+ fprintf(stderr,"3/4...");
+ timax=TIMAX_FACTOR*ndata;
+ init_parameters();
+ rhoaver2 = rhoaverend*rhoaverend;
+ epsstart=EPS_START_FOR_LEARN_DIRECTIONS;
+ epsend =EPS_END_FOR_LEARN_DIRECTIONS;
+ for (ti=0;ti<timax;ti++) {
+ xx[1]=xdata[1+ti%ndata];
+ xx[2]=ydata[1+ti%ndata];
+ xx[3]=zdata[1+ti%ndata];
+ compute_activities();
+ eps = get_eps(epsstart,epsend,timax,ti);
+ learn_codebook_positions(eps*EPS_CONST_FOR_LEARN_POSITIONS/EPS_CONST_FOR_LEARN_DIRECTIONS);
+ learn_codebook_directions(eps);
+ learn_codebook_variances_hard(eps);
+ }
+
+ fprintf(stderr,"4/4...");
+ timax=TIMAX_FACTOR*ndata;
+ init_parameters();
+ rhoaver2 = rhoaverend*rhoaverend;
+ epsstart=EPS_START_FOR_LEARN_DIRECTIONS;
+ epsend =EPS_END_FOR_LEARN_DIRECTIONS;
+ for (ti=0;ti<timax;ti++) {
+ xx[1]=xdata[1+ti%ndata];
+ xx[2]=ydata[1+ti%ndata];
+ xx[3]=zdata[1+ti%ndata];
+ compute_activities();
+ eps = get_eps(epsstart,epsend,timax,ti);
+ learn_codebook_directions(eps);
+ learn_codebook_variances_soft_individual(eps,MU_FOR_LEARN_VARIANCES_INDIVIDUAL);
+ }
+ if (natoms<=1) {
+ equalize_codebook_variances();
+ }
+ free_dvector(xdata,1,ndata);
+ free_dvector(ydata,1,ndata);
+ free_dvector(zdata,1,ndata);
+ free_dvector(gauss_xm,1,3);
+ free_dmatrix(cov,1,3,1,3);
+ free_dvector(p,1,ncodebook);
+ free_dmatrix(ev,1,3,1,3);
+ free_dvector(lambda,1,3);
+ free_dvector(g,1,ncodebook);
+ free_dvector(a,1,ncodebook);
+ free_dvector(gauss_dist,1,ncodebook);
+ free_dvector(xx,1,3);
+ free_dvector(xt,1,3);
+ free_dvector(xtt,1,3);
+ fprintf(stderr,"done.\n");
+ return;
+}
+
+
+
+
+
+static double density_varrho(double x, double y, double z, double rhofac)
+{
+ int r;
+ double sum,rhoq,di;
+ double w11,w12,w13;
+ double w21,w22,w23;
+ double w31,w32,w33;
+ double xt1,xt2,xt3,xtt1,xtt2,xtt3;
+ double dx,dy,dz;
+
+ sum=0.0;
+ rhoq=2.0*rhofac*rhofac;
+ for (r=1; r<=ncodebook; r++) {
+ dx=x-gauss_y[1][r];
+ dy=y-gauss_y[2][r];
+ dz=z-gauss_y[3][r];
+ w11=gauss_w[1][1][r];
+ w12=gauss_w[1][2][r];
+ w13=gauss_w[1][3][r];
+ w21=gauss_w[2][1][r];
+ w22=gauss_w[2][2][r];
+ w23=gauss_w[2][3][r];
+ w31=gauss_w[3][1][r];
+ w32=gauss_w[3][2][r];
+ w33=gauss_w[3][3][r];
+ xt1 = (w11*dx + w21*dy + w31*dz)/gauss_rho2[1][r];
+ xt2 = (w12*dx + w22*dy + w32*dz)/gauss_rho2[2][r];
+ xt3 = (w13*dx + w23*dy + w33*dz)/gauss_rho2[3][r];
+ xtt1 = (w11*xt1) + (w12*xt2) + (w13*xt3);
+ xtt2 = (w21*xt1) + (w22*xt2) + (w23*xt3);
+ xtt3 = (w31*xt1) + (w32*xt2) + (w33*xt3);
+ di=(dx*xtt1 + dy*xtt2 + dz*xtt3)/rhoq;
+ if (di<100.0) sum += (exp(-di)/gauss_vol[r]);
+ }
+ return (sum);
+}
+
+
+
+
+static double density(double x, double y, double z)
+{
+ int r;
+ double sum,di;
+ double w11,w12,w13;
+ double w21,w22,w23;
+ double w31,w32,w33;
+ double xt1,xt2,xt3,xtt1,xtt2,xtt3;
+ double dx,dy,dz;
+
+ sum=0.0;
+ for (r=1; r<=ncodebook; r++) {
+ dx=x-gauss_y[1][r];
+ dy=y-gauss_y[2][r];
+ dz=z-gauss_y[3][r];
+ w11=gauss_w[1][1][r];
+ w12=gauss_w[1][2][r];
+ w13=gauss_w[1][3][r];
+ w21=gauss_w[2][1][r];
+ w22=gauss_w[2][2][r];
+ w23=gauss_w[2][3][r];
+ w31=gauss_w[3][1][r];
+ w32=gauss_w[3][2][r];
+ w33=gauss_w[3][3][r];
+ xt1 = (w11*dx + w21*dy + w31*dz)/gauss_rho2[1][r];
+ xt2 = (w12*dx + w22*dy + w32*dz)/gauss_rho2[2][r];
+ xt3 = (w13*dx + w23*dy + w33*dz)/gauss_rho2[3][r];
+ xtt1 = (w11*xt1) + (w12*xt2) + (w13*xt3);
+ xtt2 = (w21*xt1) + (w22*xt2) + (w23*xt3);
+ xtt3 = (w31*xt1) + (w32*xt2) + (w33*xt3);
+ di=0.5*(dx*xtt1 + dy*xtt2 + dz*xtt3);
+ if (di<100.0) sum += (gauss_height[r]*exp(-di));
+ }
+ return (sum);
+}
+
+
+static double density_grad_curve(double x, double y, double z, double *gx, double *gy, double *gz, double *g, double *cr, double *curvature)
+{
+ int r;
+ double sum,prod;
+ double w11,w12,w13;
+ double w21,w22,w23;
+ double w31,w32,w33;
+ double t11,t12,t13;
+ double t21,t22,t23;
+ double t31,t32,t33;
+ double a11,a12,a13;
+ double a21,a22,a23;
+ double a31,a32,a33;
+ double m11,m12,m13;
+ double m21,m22,m23;
+ double m31,m32,m33;
+ double cxx,cxy,cxz,cyx,cyy,cyz,czx,czy,czz;
+ double dx,dy,dz,ex;
+ double g0x,g0y,g0z;
+ double v1,v2,v3;
+ double temp;
+
+ sum=0.0;
+ *gx = 0.0;
+ *gy = 0.0;
+ *gz = 0.0;
+ cxx = 0.0;
+ cxy = 0.0;
+ cxz = 0.0;
+ cyx = 0.0;
+ cyy = 0.0;
+ cyz = 0.0;
+ czx = 0.0;
+ czy = 0.0;
+ czz = 0.0;
+ for (r=1; r<=ncodebook; r++) {
+ dx=x-gauss_y[1][r];
+ dy=y-gauss_y[2][r];
+ dz=z-gauss_y[3][r];
+ w11=gauss_w[1][1][r];
+ w12=gauss_w[1][2][r];
+ w13=gauss_w[1][3][r];
+ w21=gauss_w[2][1][r];
+ w22=gauss_w[2][2][r];
+ w23=gauss_w[2][3][r];
+ w31=gauss_w[3][1][r];
+ w32=gauss_w[3][2][r];
+ w33=gauss_w[3][3][r];
+ t11 = w11/gauss_rho2[1][r]; /* T := rho2^(-1) * W^T */
+ t12 = w21/gauss_rho2[1][r];
+ t13 = w31/gauss_rho2[1][r];
+ t21 = w12/gauss_rho2[2][r];
+ t22 = w22/gauss_rho2[2][r];
+ t23 = w32/gauss_rho2[2][r];
+ t31 = w13/gauss_rho2[3][r];
+ t32 = w23/gauss_rho2[3][r];
+ t33 = w33/gauss_rho2[3][r];
+ a11 = w11*t11 + w12*t21 + w13*t31; /* A := W * T ( == W * rho2^(-1) * W^T) */
+ a12 = w11*t12 + w12*t22 + w13*t32;
+ a13 = w11*t13 + w12*t23 + w13*t33;
+ a21 = w21*t11 + w22*t21 + w23*t31;
+ a22 = w21*t12 + w22*t22 + w23*t32;
+ a23 = w21*t13 + w22*t23 + w23*t33;
+ a31 = w31*t11 + w32*t21 + w33*t31;
+ a32 = w31*t12 + w32*t22 + w33*t32;
+ a33 = w31*t13 + w32*t23 + w33*t33;
+ v1 = a11*dx + a12*dy + a13*dz; /* v := A*x */
+ v2 = a21*dx + a22*dy + a23*dz;
+ v3 = a31*dx + a32*dy + a33*dz;
+ prod = dx*v1 + dy*v2 + dz*v3; /* prod := x^T * v ( == x^T * A * x ) */
+ if (prod<100.0) {
+ m11 = -a11 + v1*v1; /* M := -A + (Ax)(Ax)^T */
+ m12 = -a12 + v1*v2;
+ m13 = -a13 + v1*v3;
+ m21 = -a21 + v2*v1;
+ m22 = -a22 + v2*v2;
+ m23 = -a23 + v2*v3;
+ m31 = -a31 + v3*v1;
+ m32 = -a32 + v3*v2;
+ m33 = -a33 + v3*v3;
+ ex = gauss_height[r]*exp(-prod/2.0);
+ sum += ex;
+ *gx -= (v1*ex);
+ *gy -= (v2*ex);
+ *gz -= (v3*ex);
+ cxx += (m11*ex);
+ cxy += (m12*ex);
+ cxz += (m13*ex);
+ cyx += (m21*ex);
+ cyy += (m22*ex);
+ cyz += (m23*ex);
+ czx += (m31*ex);
+ czy += (m32*ex);
+ czz += (m33*ex);
+ }
+ }
+ *g =sqrt((*gx)*(*gx) + (*gy)*(*gy) + (*gz)*(*gz));
+ if ((*g)!=0.0) {
+ g0x = (*gx)/(*g);
+ g0y = (*gy)/(*g);
+ g0z = (*gz)/(*g);
+ }
+ else {
+ g0x = 0.0;
+ g0y = 0.0;
+ g0z = 0.0;
+ *gx = 1.0e-50;
+ *gy = 0.0;
+ *gz = 0.0;
+ *g = 1.0e-50;
+ }
+ v1 = cxx*g0x + cxy*g0y + cxz*g0z;
+ v2 = cyx*g0x + cyy*g0y + cyz*g0z;
+ v3 = czx*g0x + czy*g0y + czz*g0z;
+ *cr = v1*g0x + v2*g0y + v3*g0z;
+ temp=sqrt((*gx)*(*gx)+(*gy)*(*gy)+(*gz)*(*gz));
+ if (temp!=0.0) {
+ *curvature=-0.5*((*gx)*(*gx)*(cyy+czz) + (*gy)*(*gy)*(cxx+czz) + (*gz)*(*gz)*(cxx+cyy)
+ -2.0*((*gx)*(*gy)*cxy + (*gx)*(*gz)*cxz + (*gy)*(*gz)*cyz))/(temp*temp*temp);
+ }
+ else {
+ *curvature = 0.0;
+ }
+ return (sum);
+}
+
+
+static double density_gradient(double x, double y, double z, double *gx, double *gy, double *gz)
+{
+ int r;
+ double sum,di;
+ double w11,w12,w13;
+ double w21,w22,w23;
+ double w31,w32,w33;
+ double xt1,xt2,xt3,xtt1,xtt2,xtt3;
+ double dx,dy,dz,ex;
+
+ sum=0.0;
+ *gx = 0.0;
+ *gy = 0.0;
+ *gz = 0.0;
+ for (r=1; r<=ncodebook; r++) {
+ dx=x-gauss_y[1][r];
+ dy=y-gauss_y[2][r];
+ dz=z-gauss_y[3][r];
+ w11=gauss_w[1][1][r];
+ w12=gauss_w[1][2][r];
+ w13=gauss_w[1][3][r];
+ w21=gauss_w[2][1][r];
+ w22=gauss_w[2][2][r];
+ w23=gauss_w[2][3][r];
+ w31=gauss_w[3][1][r];
+ w32=gauss_w[3][2][r];
+ w33=gauss_w[3][3][r];
+ xt1 = (w11*dx + w21*dy + w31*dz)/gauss_rho2[1][r];
+ xt2 = (w12*dx + w22*dy + w32*dz)/gauss_rho2[2][r];
+ xt3 = (w13*dx + w23*dy + w33*dz)/gauss_rho2[3][r];
+ xtt1 = (w11*xt1) + (w12*xt2) + (w13*xt3);
+ xtt2 = (w21*xt1) + (w22*xt2) + (w23*xt3);
+ xtt3 = (w31*xt1) + (w32*xt2) + (w33*xt3);
+ di=0.5*(dx*xtt1 + dy*xtt2 + dz*xtt3);
+ if (di<100.0) {
+ ex = gauss_height[r]*exp(-di);
+ sum += ex;
+ *gx -= xtt1*ex;
+ *gy -= xtt2*ex;
+ *gz -= xtt3*ex;
+ }
+ }
+ return (sum);
+}
+
+
+
+
+static double get_min_distance(double rhofac, double level)
+{
+ int i;
+ double dx,dy,dz,rr,rrr;
+ double x0,y0,z0;
+ double x1,y1,z1;
+ double x2,y2,z2;
+ double x3,y3,z3;
+ double dens1,dens2,dens3;
+ double dmin;
+ double theta,thetastep;
+ double phi,phistep;
+ double cosphi,sinphi;
+
+ dmin=1.0e20;
+ thetastep=2.0*PI/(1.0+floor(2.0*PI/
+ atan(RESOLUTION_FOR_GET_MIN_DISTANCE/r_sphere)));
+ for (theta=thetastep/2.0; theta<PI-thetastep/2.0+thetastep*0.1; theta+=thetastep) {
+ x0=sin(theta)*SCALE_FACTOR_FOR_GET_MIN_DISTANCE*(r_sphere+2.0*water_shell_thickness);
+ y0=0.0;
+ z0=cos(theta)*SCALE_FACTOR_FOR_GET_MIN_DISTANCE*(r_sphere+2.0*water_shell_thickness);
+ rrr=r_sphere*sin(theta);
+ phistep=2.0*PI/(1.0+floor(2.0*PI/atan(RESOLUTION_FOR_GET_MIN_DISTANCE/rrr)));
+ for (phi=0.0; phi<2.0*PI-phistep*0.1; phi+=phistep) {
+ cosphi=cos(phi);
+ sinphi=sin(phi);
+ x1=x_sphere + cosphi*x0 - sinphi*y0;
+ y1=y_sphere + sinphi*x0 + cosphi*y0;
+ z1=z_sphere + z0;
+ x3=x_sphere;
+ y3=y_sphere;
+ z3=z_sphere;
+ dens1=density_varrho(x1,y1,z1,rhofac);
+ dens3=density_varrho(x3,y3,z3,rhofac);
+ if (dens1>level) {
+ fprintf(stderr,"\n\nERROR: dens1>level (%f > %f)\n",dens1,level);
+ fprintf(stderr," Increasing SCALE_FACTOR_FOR_GET_MIN_DISTANCE should help.\n");
+ terminate();
+ }
+ if (dens3<level) {
+ return(0.0); /* to enforce an increase of rho_factor */
+ }
+ else {
+ do {
+ dx=x3-x1;
+ dy=y3-y1;
+ dz=z3-z1;
+ rr=dx*dx+dy*dy+dz*dz;
+ x2=(x1+x3)/2.0;
+ y2=(y1+y3)/2.0;
+ z2=(z1+z3)/2.0;
+ dens2=density_varrho(x2,y2,z2,rhofac);
+ if (dens2>level) {
+ dens3=dens2;
+ x3=x2;
+ y3=y2;
+ z3=z2;
+ }
+ else {
+ dens1=dens2;
+ x1=x2;
+ y1=y2;
+ z1=z2;
+ }
+ } while (rr>ACCURACY_OF_GET_MIN_DISTANCE*ACCURACY_OF_GET_MIN_DISTANCE);
+ x2=(x1+x3)/2.0;
+ y2=(y1+y3)/2.0;
+ z2=(z1+z3)/2.0;
+ for (i=1;i<=natoms;i++) {
+ dx=x2-xatom[i];
+ dy=y2-yatom[i];
+ dz=z2-zatom[i];
+ rr=dx*dx+dy*dy+dz*dz;
+ if (rr<dmin) dmin=rr;
+ }
+ }
+ }
+ }
+ return(sqrt(dmin));
+}
+
+
+
+static void adjust_surface_distance(void)
+{
+ int i;
+ double volaver,rhofac,rhofac_try,rhofac_shrink_factor;
+ double d_now,d_try;
+
+ fprintf(stderr,"\nAdjusting boundary distance by varying gaussian widths ... ");
+ volaver=0.0;
+ gauss_vol=dvector(1,ncodebook);
+ gauss_height=dvector(1,ncodebook);
+ for (i=1; i<=ncodebook; i++) {
+ gauss_vol[i]=pow((gauss_rho2[1][i]*gauss_rho2[2][i]*gauss_rho2[3][i]),1.0/(2.0*3.0));
+ volaver += gauss_vol[i];
+ }
+ volaver /= (1.0*ncodebook);
+ rhofac=INITIAL_RHOFAC;
+ d_now = get_min_distance(rhofac,SURFACE_LEVEL/volaver);
+ if (water_shell_thickness > d_now) {
+ fprintf(stderr,"\n\nERROR: water_shell_thickness > d_now (%f > %f)\n",water_shell_thickness,d_now);
+ fprintf(stderr," Increasing INITIAL_RHOFAC should help.\n");
+ terminate();
+ }
+ rhofac_shrink_factor = INITIAL_RHOFAC_SHRINK_FACTOR;
+ do {
+ rhofac_try=rhofac*rhofac_shrink_factor;
+ d_try=get_min_distance(rhofac_try,SURFACE_LEVEL/volaver);
+ if (water_shell_thickness<d_try) {
+ rhofac=rhofac_try;
+ d_now=d_try;
+ }
+ else {
+ rhofac_shrink_factor = (5.0+3.0*rhofac_shrink_factor)/(5.0+3.0);
+ }
+ fprintf(stderr,"\b\b\b\b\b\b\b\b\b\b%8.3f A",d_try);
+ } while (fabs(d_now-water_shell_thickness)>ACCURACY_OF_ADJUST_SURFACE_DISTANCE);
+ fprintf(stderr,"\n");
+ fprintf(stderr,"Gaussian widths are being scaled by a factor of %f\n",rhofac);
+ for (i=1; i<=ncodebook; i++) {
+ gauss_rho2[1][i] *= (rhofac*rhofac);
+ gauss_rho2[2][i] *= (rhofac*rhofac);
+ gauss_rho2[3][i] *= (rhofac*rhofac);
+ gauss_height[i] = volaver/(gauss_vol[i]);
+ }
+ return;
+}
+
+
+static void save_gaussian_parameters()
+{
+ int r;
+ FILE *fp;
+
+ if (ncodebook==1) fprintf(stderr,"Saving parameter for one gaussian to file gaussians.lis ... ");
+ if (ncodebook!=1) fprintf(stderr,"Saving parameter for %d gaussians to file gaussians.lis ... ",ncodebook);
+ if ((fp=fopen("gaussians.lis","w"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not write to file gaussians.lis\n");
+ terminate();
+ }
+ fprintf(fp,"[ENCLOSING SPHERE (X,Y,Z,R)]\n");
+ fprintf(fp,"%20e\n",x_sphere);
+ fprintf(fp,"%20e\n",y_sphere);
+ fprintf(fp,"%20e\n",z_sphere);
+ fprintf(fp,"%20e\n",r_sphere);
+ fprintf(fp,"[NR OF GAUSSIANS]\n");
+ fprintf(fp,"%d\n",ncodebook);
+ fprintf(fp,"[SURFACE LEVEL]\n");
+ fprintf(fp,"%20e\n",SURFACE_LEVEL);
+ fprintf(fp,"[GAUSSIAN CENTERS]\n");
+ for (r=1; r<=ncodebook; r++) {
+ fprintf(fp,"%20e %20e %20e\n",gauss_y[1][r],gauss_y[2][r],gauss_y[3][r]);
+ }
+ fprintf(fp,"[GAUSSIAN VARIANCES]\n");
+ for (r=1; r<=ncodebook; r++) {
+ fprintf(fp,"%20e %20e %20e\n",gauss_rho2[1][r],gauss_rho2[2][r],gauss_rho2[3][r]);
+ }
+ fprintf(fp,"[GAUSSIAN ORIENTATIONS]\n");
+ for (r=1; r<=ncodebook; r++) {
+ fprintf(fp,"%20e %20e %20e\n",gauss_w[1][1][r],gauss_w[1][2][r],gauss_w[1][3][r]);
+ fprintf(fp,"%20e %20e %20e\n",gauss_w[2][1][r],gauss_w[2][2][r],gauss_w[2][3][r]);
+ fprintf(fp,"%20e %20e %20e\n",gauss_w[3][1][r],gauss_w[3][2][r],gauss_w[3][3][r]);
+ }
+ fclose(fp);
+ fprintf(stderr,"done.\n");
+ return;
+}
+
+
+static void read_gaussian_parameters()
+{
+ int r;
+ float fdummy;
+ FILE *fp;
+
+ fprintf(stderr,"Reading parameter for gaussians from file gaussians.lis ... ");
+ if ((fp=fopen("gaussians.lis","r"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not read from file gaussians.lis\n");
+ terminate();
+ }
+ skip_line(fp);
+ fscanf(fp,"%f",&fdummy);
+ x_sphere=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ y_sphere=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ z_sphere=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ r_sphere=fdummy;
+ skip_line(fp);
+ fscanf(fp,"%d",&ncodebook);
+ if (ncodebook>10000) {
+ fprintf(stderr,"\n\nERROR: Found too many gaussians (%d).\n",ncodebook);
+ fprintf(stderr," Probably file gaussians.lis is corrupted.\n");
+ terminate();
+ }
+ if (ncodebook <1) {
+ fprintf(stderr,"\n\nERROR: Found too few gaussians (%d).\n",ncodebook);
+ fprintf(stderr," Probably file gaussians.lis is corrupted.\n");
+ terminate();
+ }
+ skip_line(fp);
+ fscanf(fp,"%f",&fdummy);
+ if (fabs(fdummy-SURFACE_LEVEL)>1.0e-5) {
+ fprintf(stderr,"\n\nERROR: The surface level found in gaussians.lis (%f)\n",fdummy);
+ fprintf(stderr," differs from the one used here (%f).\n",SURFACE_LEVEL);
+ fprintf(stderr," Probably file gaussians.lis is corrupted.\n");
+ terminate();
+ }
+ skip_line(fp);
+ gauss_y = dmatrix(1,3,1,ncodebook);
+ gauss_w = dcube(1,3,1,3,1,ncodebook);
+ gauss_rho2 = dmatrix(1,3,1,ncodebook);
+ for (r=1; r<=ncodebook; r++) {
+ fscanf(fp,"%f",&fdummy);
+ gauss_y[1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_y[2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_y[3][r]=fdummy;
+ }
+ skip_line(fp);
+ for (r=1; r<=ncodebook; r++) {
+ fscanf(fp,"%f",&fdummy);
+ gauss_rho2[1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_rho2[2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_rho2[3][r]=fdummy;
+ }
+ skip_line(fp);
+ for (r=1; r<=ncodebook; r++) {
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[1][1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[1][2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[1][3][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[2][1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[2][2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[2][3][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[3][1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[3][2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[3][3][r]=fdummy;
+ }
+ fclose(fp);
+ if (ncodebook==1) fprintf(stderr,"found %d gaussian.\n",ncodebook);
+ if (ncodebook!=1) fprintf(stderr,"found %d gaussians.\n",ncodebook);
+ return;
+}
+
+
+
+static void read_boundary_parameters()
+{
+ int r;
+ float fdummy;
+ FILE *fp;
+
+ fprintf(stderr,"Reading boundary parameters from file boundary.lis ... ");
+ if ((fp=fopen("boundary.lis","r"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not read from file boundary.lis\n");
+ terminate();
+ }
+ skip_line(fp);
+ fscanf(fp,"%f",&fdummy);
+ water_shell_thickness=fdummy;
+ skip_line(fp);
+ fscanf(fp,"%f",&fdummy);
+ x_sphere=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ y_sphere=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ z_sphere=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ r_sphere=fdummy;
+ skip_line(fp);
+ fscanf(fp,"%d",&ncodebook);
+ if (ncodebook>10000) {
+ fprintf(stderr,"\n\nERROR: Found too many gaussians (%d).\n",ncodebook);
+ fprintf(stderr," Probably file boundary.lis is corrupted.\n");
+ terminate();
+ }
+ if (ncodebook <1) {
+ fprintf(stderr,"\n\nERROR: Found too few gaussians (%d).\n",ncodebook);
+ fprintf(stderr," Probably file boundary.lis is corrupted.\n");
+ terminate();
+ }
+ skip_line(fp);
+ fscanf(fp,"%f",&fdummy);
+ if (fabs(fdummy-SURFACE_LEVEL)>1.0e-5) {
+ fprintf(stderr,"\n\nERROR: The surface level found in boundary.lis (%f)\n",fdummy);
+ fprintf(stderr," differs from the one used here (%f).\n",SURFACE_LEVEL);
+ fprintf(stderr," Probably file boundary.lis is corrupted.\n");
+ terminate();
+ }
+ skip_line(fp);
+ gauss_y = dmatrix(1,3,1,ncodebook);
+ gauss_w = dcube(1,3,1,3,1,ncodebook);
+ gauss_rho2 = dmatrix(1,3,1,ncodebook);
+ gauss_height = dvector(1,ncodebook);
+ for (r=1; r<=ncodebook; r++) {
+ fscanf(fp,"%f",&fdummy);
+ gauss_height[r]=fdummy;
+ }
+ skip_line(fp);
+ for (r=1; r<=ncodebook; r++) {
+ fscanf(fp,"%f",&fdummy);
+ gauss_y[1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_y[2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_y[3][r]=fdummy;
+ }
+ skip_line(fp);
+ for (r=1; r<=ncodebook; r++) {
+ fscanf(fp,"%f",&fdummy);
+ gauss_rho2[1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_rho2[2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_rho2[3][r]=fdummy;
+ }
+ skip_line(fp);
+ for (r=1; r<=ncodebook; r++) {
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[1][1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[1][2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[1][3][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[2][1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[2][2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[2][3][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[3][1][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[3][2][r]=fdummy;
+ fscanf(fp,"%f",&fdummy);
+ gauss_w[3][3][r]=fdummy;
+ }
+ fclose(fp);
+ if (ncodebook==1) fprintf(stderr,"\n found %d gaussian;\n",ncodebook);
+ if (ncodebook!=1) fprintf(stderr,"\n found %d gaussians;\n",ncodebook);
+ fprintf(stderr," minimum water shell thickness is %5.2f A.\n",water_shell_thickness);
+ return;
+}
+
+
+
+
+static void save_boundary_parameters()
+{
+ int r;
+ FILE *fp;
+
+ fprintf(stderr,"Saving boundary parameters to file boundary.lis ... ");
+ if ((fp=fopen("boundary.lis","w"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not write to file boundary.lis\n");
+ terminate();
+ }
+ fprintf(fp,"[MINIMUM WATER SHELL THICKNESS]\n");
+ fprintf(fp,"%20e\n",water_shell_thickness);
+ fprintf(fp,"[ENCLOSING SPHERE (X,Y,Z,R)]\n");
+ fprintf(fp,"%20e\n",x_sphere);
+ fprintf(fp,"%20e\n",y_sphere);
+ fprintf(fp,"%20e\n",z_sphere);
+ fprintf(fp,"%20e\n",r_sphere);
+ fprintf(fp,"[NR OF GAUSSIANS]\n");
+ fprintf(fp,"%d\n",ncodebook);
+ fprintf(fp,"[SURFACE LEVEL]\n");
+ fprintf(fp,"%20e\n",SURFACE_LEVEL);
+ fprintf(fp,"[GAUSSIAN HEIGHTS]\n");
+ for (r=1; r<=ncodebook; r++) {
+ fprintf(fp,"%20e\n",gauss_height[r]);
+ }
+ fprintf(fp,"[GAUSSIAN CENTERS]\n");
+ for (r=1; r<=ncodebook; r++) {
+ fprintf(fp,"%20e %20e %20e\n",gauss_y[1][r],gauss_y[2][r],gauss_y[3][r]);
+ }
+ fprintf(fp,"[GAUSSIAN VARIANCES]\n");
+ for (r=1; r<=ncodebook; r++) {
+ fprintf(fp,"%20e %20e %20e\n",gauss_rho2[1][r],gauss_rho2[2][r],gauss_rho2[3][r]);
+ }
+ fprintf(fp,"[GAUSSIAN ORIENTATIONS]\n");
+ for (r=1; r<=ncodebook; r++) {
+ fprintf(fp,"%20e %20e %20e\n",gauss_w[1][1][r],gauss_w[1][2][r],gauss_w[1][3][r]);
+ fprintf(fp,"%20e %20e %20e\n",gauss_w[2][1][r],gauss_w[2][2][r],gauss_w[2][3][r]);
+ fprintf(fp,"%20e %20e %20e\n",gauss_w[3][1][r],gauss_w[3][2][r],gauss_w[3][3][r]);
+ }
+ fclose(fp);
+ fprintf(stderr,"done.\n");
+ return;
+}
+
+
+
+
+
+
+static void create_volume(void)
+{
+ long int ii,i;
+ double xmin,xmax,ymin,ymax,zmin,zmax;
+ double rr,rr2,dmin,dd;
+ double x,y,z;
+ double dx,dy,dz,ddd;
+
+ fprintf(stderr,"\nCreating volume within boundary ... ");
+ xmin=floor(x_sphere-r_sphere-water_shell_thickness-ADD_LAYER_FOR_CREATE_VOLUME);
+ xmax=floor(x_sphere+r_sphere+water_shell_thickness+ADD_LAYER_FOR_CREATE_VOLUME+1.0);
+ ymin=floor(y_sphere-r_sphere-water_shell_thickness-ADD_LAYER_FOR_CREATE_VOLUME);
+ ymax=floor(y_sphere+r_sphere+water_shell_thickness+ADD_LAYER_FOR_CREATE_VOLUME+1.0);
+ zmin=floor(z_sphere-r_sphere-water_shell_thickness-ADD_LAYER_FOR_CREATE_VOLUME);
+ zmax=floor(z_sphere+r_sphere+water_shell_thickness+ADD_LAYER_FOR_CREATE_VOLUME+1.0);
+ rr=r_sphere+water_shell_thickness+ADD_LAYER_FOR_CREATE_VOLUME+1.0;
+ rr2=rr*rr;
+ ngrid=0;
+ for (x=xmin; x<xmax+0.1; x++) {
+ for (y=ymin; y<ymax+0.1; y++) {
+ for (z=zmin; z<zmax+0.1; z++) {
+ dx=x-x_sphere;
+ dy=y-y_sphere;
+ dz=z-z_sphere;
+ if (dx*dx+dy*dy+dz*dz<=rr2) {
+ if (density(x,y,z)>=SURFACE_LEVEL) ngrid++;
+ }
+ }
+ }
+ }
+ xgrid=dvector(1,ngrid);
+ ygrid=dvector(1,ngrid);
+ zgrid=dvector(1,ngrid);
+ dgrid=dvector(1,ngrid);
+ densgrid=dvector(1,ngrid);
+ ii=1;
+ for (x=xmin; x<xmax+0.1; x++) {
+ for (y=ymin; y<ymax+0.1; y++) {
+ for (z=zmin; z<zmax+0.1; z++) {
+ dx=x-x_sphere;
+ dy=y-y_sphere;
+ dz=z-z_sphere;
+ if (dx*dx+dy*dy+dz*dz<=rr2) {
+ ddd=density(x,y,z);
+ if (ddd>=SURFACE_LEVEL) {
+ xgrid[ii]=x;
+ ygrid[ii]=y;
+ zgrid[ii]=z;
+ densgrid[ii]=ddd;
+ dmin=1.0e20;
+ for (i=1; i<=natoms; i++) {
+ dx=x-xatom[i];
+ dy=y-yatom[i];
+ dz=z-zatom[i];
+ dd=dx*dx+dy*dy+dz*dz;
+ if (dd<dmin) dmin=dd;
+ }
+ dgrid[ii]=sqrt(dmin);
+ ii++;
+ }
+ }
+ }
+ }
+ }
+ fprintf(stderr,"done.\n");
+ fprintf(stderr,"Sorting grid points according to distance from solute ... ");
+ sort5(ngrid,dgrid,xgrid,ygrid,zgrid,densgrid);
+ fprintf(stderr,"done.\n");
+ return;
+}
+
+
+
+
+
+static void surface_statistics(void)
+{
+ int count,countmax;
+ long int i;
+ double gx,gy,gz,gx0,gy0,gz0,dd,dd0,dx,dy,dz,x0,y0,z0,x1,y1,z1,r;
+ double initial_stepsize,stepsize;
+ double xtry,ytry,ztry;
+ double gxnew,gynew,gznew,ddnew;
+ double estimated_distance,true_distance;
+ double gr,cur,s2,kk,xx0,yy0,yy1,yy2,err;
+ double ymin1,ymin2,ymin3,ymin4,ymin5,ymin6,ymin7;
+ double dmin1,dmin2,dmin3,dmin4,dmin5,dmin6,dmin7;
+ double curvature;
+ double dist_0,dist_1,dens_min,dd_0;
+ FILE *fp;
+
+ fprintf(stderr,"Performing distance approximation statistics with %ld grid points ... ",ngrid);
+ sdistgrid=dvector(1,ngrid);
+ distgrid=dvector(1,ngrid);
+ gradgrid=dvector(1,ngrid);
+ curvegrid=dvector(1,ngrid);
+ curvaturegrid=dvector(1,ngrid);
+
+ /* (for benchmark) */
+ /*
+ fprintf(stderr,"\n\nstart benchmark.\n\n");
+ system("date");
+ for (i=1; i<=ngrid; i++) {
+ x0=xgrid[i];
+ y0=ygrid[i];
+ z0=zgrid[i];
+ dd=density_grad_curve(x0,y0,z0,&gx,&gy,&gz,&gr,&cur,&curvature);
+ yy0 = dd;
+ yy1 = gr;
+ yy2 = cur;
+ s2 = yy0*yy0/(yy1*yy1-yy0*yy2);
+ kk = yy0*exp(0.5*yy1*yy1/(yy1*yy1-yy0*yy2));
+ xx0 = yy0*yy1/(yy1*yy1-yy0*yy2);
+ estimated_distance = fabs(xx0 - sqrt(2.0*s2*log(kk/SURFACE_LEVEL)));
+ }
+ system("date");
+ fprintf(stderr,"\nend benchmark.\n\n");
+ */
+
+ for (i=1; i<=ngrid; i++) {
+ if (floor(((i-1.0)*100.0)/(1.0*ngrid))!=floor((i*100.0)/(1.0*ngrid))) {
+ fprintf(stderr,"\b\b\b\b%3d%%",(int)(floor((i*100.0)/(1.0*ngrid))));
+ }
+ x0=xgrid[i];
+ y0=ygrid[i];
+ z0=zgrid[i];
+ dd=density_grad_curve(x0,y0,z0,&gx,&gy,&gz,&gr,&cur,&curvature);
+ dd0=dd;
+ gx0=gx;
+ gy0=gy;
+ gz0=gz;
+ initial_stepsize=INITIAL_STEPSIZE_FOR_SURFACE_STATISTICS;
+ stepsize=initial_stepsize;
+ countmax=2*floor(water_shell_thickness/initial_stepsize);
+ while (stepsize>ACCURACY_FOR_SURFACE_STATISTICS) {
+ count=0;
+ do {
+ count++;
+ r=sqrt(gx*gx+gy*gy+gz*gz);
+ xtry = x0 - (stepsize*gx/r);
+ ytry = y0 - (stepsize*gy/r);
+ ztry = z0 - (stepsize*gz/r);
+ ddnew = density_gradient(xtry,ytry,ztry,&gxnew,&gynew,&gznew);
+ if (ddnew >= SURFACE_LEVEL) {
+ x0=xtry;
+ y0=ytry;
+ z0=ztry;
+ gx=gxnew;
+ gy=gynew;
+ gz=gznew;
+ dd=ddnew;
+ }
+ } while ((ddnew >= SURFACE_LEVEL) && (count<countmax));
+ stepsize /= 2.0;
+ countmax=3;
+ }
+ dx=x0-xgrid[i];
+ dy=y0-ygrid[i];
+ dz=z0-zgrid[i];
+ densgrid[i]=dd0;
+ gradgrid[i]=sqrt(gx0*gx0+gy0*gy0+gz0*gz0);
+ curvegrid[i]=cur;
+ curvaturegrid[i]=curvature;
+ sdistgrid[i]=sqrt(dx*dx+dy*dy+dz*dz);
+ if ((sdistgrid[i]>DISTANCE_TIMES_WATER_SHELL_THICKNESS*water_shell_thickness) || (fabs(ddnew-SURFACE_LEVEL)>SURFACE_LEVEL/1000.0)) {
+ sdistgrid[i]=DISTANCE_TIMES_WATER_SHELL_THICKNESS*water_shell_thickness;
+ }
+ }
+ fprintf(stderr,"\n");
+ if (write_surface_statistics_flag==1) {
+ if ((fp=fopen("surface_stat.lis","w"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not write to file surface_stat.lis\n");
+ terminate();
+ }
+ fprintf(stderr,"Writing boundary coordinates to file surface_stat.lis ... ");
+ fprintf(fp,"[SURFACE COORDINATES (x,y,z,curvature)]\n");
+ for (i=1; i<=ngrid; i++) {
+ if (densgrid[i]<(1.0+BOUNDARY_SURFACE_THICKNESS_FACTOR)*SURFACE_LEVEL) {
+ fprintf(fp,"%f %f %f %f\n",xgrid[i],ygrid[i],zgrid[i],curvaturegrid[i]);
+ }
+ }
+ fclose(fp);
+ fprintf(stderr,"done.\n");
+ }
+ /* Now let's check whether our distance computation via */
+ /* densgrid[],gradgrid[], and curvegrid[] is correct: */
+ fprintf(stderr,"Checking approximation for distance from boundary ... ");
+ ymin1=1.0e20;
+ ymin2=1.0e20;
+ ymin3=1.0e20;
+ ymin4=1.0e20;
+ ymin5=1.0e20;
+ ymin6=1.0e20;
+ ymin7=1.0e20;
+ dens_min=1.0e10;
+ for (i=1; i<=ngrid; i++) {
+ if (floor(((i-1.0)*100.0)/(1.0*ngrid))!=floor((i*100.0)/(1.0*ngrid))) {
+ fprintf(stderr,"\b\b\b\b%3d%%",(int)(floor((i*100.0)/(1.0*ngrid))));
+ }
+ x0=xgrid[i];
+ y0=ygrid[i];
+ z0=zgrid[i];
+ dd=density_grad_curve(x0,y0,z0,&gx,&gy,&gz,&gr,&cur,&curvature);
+ yy0 = dd;
+ dd_0 = dd;
+ yy1 = sqrt(gx*gx+gy*gy+gz*gz);
+ yy2 = cur;
+ s2 = yy0*yy0/(yy1*yy1-yy0*yy2);
+ kk = yy0*exp(0.5*yy1*yy1/(yy1*yy1-yy0*yy2));
+ xx0 = yy0*yy1/(yy1*yy1-yy0*yy2);
+ dist_0 = fabs(xx0 - sqrt(2.0*s2*log(kk/SURFACE_LEVEL)));
+ if (sdistgrid[i]<DISTANCE_TIMES_WATER_SHELL_THICKNESS*water_shell_thickness) {
+ x1 = x0 - dist_0*gx/yy1;
+ y1 = y0 - dist_0*gy/yy1;
+ z1 = z0 - dist_0*gz/yy1;
+ dd=density_grad_curve(x1,y1,z1,&gx,&gy,&gz,&gr,&cur,&curvature);
+ curvaturegrid[i]=curvature;
+ yy0 = dd;
+ yy1 = sqrt(gx*gx+gy*gy+gz*gz);
+ yy2 = cur;
+ s2 = yy0*yy0/(yy1*yy1-yy0*yy2);
+ kk = yy0*exp(0.5*yy1*yy1/(yy1*yy1-yy0*yy2));
+ xx0 = yy0*yy1/(yy1*yy1-yy0*yy2);
+ dist_1 = fabs(xx0 - sqrt(2.0*s2*log(kk/SURFACE_LEVEL)));
+ estimated_distance = dist_0 + dist_1;
+ distgrid[i]=estimated_distance;
+ true_distance = sdistgrid[i];
+ err=fabs(true_distance-estimated_distance);
+ if (err>0.01) {
+ if (dd_0<ymin1) {
+ ymin1=dd_0;
+ dmin1=true_distance;
+ }
+ }
+ if (err>0.02) {
+ if (dd_0<ymin2) {
+ ymin2=dd_0;
+ dmin2=true_distance;
+ }
+ }
+ if (err>0.05) {
+ if (dd_0<ymin3) {
+ ymin3=dd_0;
+ dmin3=true_distance;
+ }
+ }
+ if (err>0.1) {
+ if (dd_0<ymin4) {
+ ymin4=dd_0;
+ dmin4=true_distance;
+ }
+ }
+ if (err>0.2) {
+ if (dd_0<ymin5) {
+ ymin5=dd_0;
+ dmin5=true_distance;
+ }
+ }
+ if (err>0.5) {
+ if (dd_0<ymin6) {
+ ymin6=dd_0;
+ dmin6=true_distance;
+ }
+ }
+ if (err>1.0) {
+ if (dd_0<ymin7) {
+ ymin7=dd_0;
+ dmin7=true_distance;
+ }
+ }
+ }
+ else {
+ curvaturegrid[i]=0.0;
+ distgrid[i]=10.0;
+ if (dens_min > dd) dens_min=dd;
+ }
+ }
+ fprintf(stderr,"\n");
+ if (write_surface_statistics_flag==1) {
+ if ((fp=fopen("surface_stat.lis","a"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not append to file surface_stat.lis\n");
+ terminate();
+ }
+ fprintf(fp,"[MINIMUM INVALID DENSITY]\n");
+ fprintf(fp,"%f\n",dens_min);
+ fprintf(fp,"[DISTANCE ERROR STATISTICS (ABS. ERR / DENSITY / DISTANCE)]\n");
+ fprintf(fp,"0.01 %f %f\n",ymin1,dmin1);
+ fprintf(fp,"0.02 %f %f\n",ymin2,dmin2);
+ fprintf(fp,"0.05 %f %f\n",ymin3,dmin3);
+ fprintf(fp,"0.10 %f %f\n",ymin4,dmin4);
+ fprintf(fp,"0.20 %f %f\n",ymin5,dmin5);
+ fprintf(fp,"0.50 %f %f\n",ymin6,dmin6);
+ fprintf(fp,"1.00 %f %f\n",ymin7,dmin7);
+ fclose(fp);
+ }
+ if (write_volume_statistics_flag==1) {
+ fprintf(stderr,"Writing grid points within boundary to file volume_stat.lis ... ");
+ if ((fp=fopen("volume_stat.lis","w"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not write to file volume_stat.lis\n");
+ terminate();
+ }
+ for (i=1; i<=ngrid; i++) {
+ fprintf(fp,"%f %f %f %f %f %f %f\n",xgrid[i],ygrid[i],zgrid[i],densgrid[i],sdistgrid[i],distgrid[i],curvaturegrid[i]);
+ }
+ fclose(fp);
+ fprintf(stderr,"done.\n");
+ }
+ free_dvector(sdistgrid,1,ngrid);
+ free_dvector(gradgrid,1,ngrid);
+ free_dvector(curvegrid,1,ngrid);
+ free_dvector(curvaturegrid,1,ngrid);
+ return;
+}
+
+
+
+
+static double vdw_energy_force(double x, double y, double z, double *fx, double *fy, double *fz)
+{
+ double evdw,dx,dy,dz,dd,fvdw,r_2,r_6;
+ int i;
+
+ *fx = 0.0;
+ *fy = 0.0;
+ *fz = 0.0;
+ evdw=0.0;
+ for (i=1; i<=natoms; i++) {
+ dx=x-xatom[i];
+ dy=y-yatom[i];
+ dz=z-zatom[i];
+ dd=dx*dx+dy*dy+dz*dz;
+ if (dd<=100.0) {
+ r_2=1.0/dd;
+ r_6=r_2*r_2*r_2;
+ evdw += (r_6* (r_6*a_vdw_atom[i]-b_vdw_atom[i]));
+ fvdw = 6.0 * r_2 * r_6* (2.0*r_6*a_vdw_atom[i]-b_vdw_atom[i]);
+ *fx += (fvdw * dx);
+ *fy += (fvdw * dy);
+ *fz += (fvdw * dz);
+ }
+ }
+ if (nwater>0) {
+ for (i=1; i<=nwater; i++) {
+ dx=x-xwater[i];
+ dy=y-ywater[i];
+ dz=z-zwater[i];
+ dd=dx*dx+dy*dy+dz*dz;
+ if (dd<=100.0) {
+ r_2=1.0/dd;
+ r_6=r_2*r_2*r_2;
+ evdw += (r_6* (r_6*a_vdw-b_vdw));
+ fvdw = 6.0 * r_2 * r_6* (2.0*r_6*a_vdw-b_vdw);
+ *fx += (fvdw * dx);
+ *fy += (fvdw * dy);
+ *fz += (fvdw * dz);
+ }
+ }
+ }
+ return(evdw);
+}
+
+
+static void place_water_molecules(void)
+{
+ long int ii,jj,i;
+ double sig,eps;
+ double sig_6,sig_12;
+ double dx,dy,dz;
+ double xx,yy,zz;
+ double r_min,r_aver,fx,fy,fz,evdw,stepsize,dd;
+ double xxnew,yynew,zznew,evdwnew,fxnew,fynew,fznew,dummy;
+
+ sig=SIG_H2O;
+ eps=0.15;
+ sig_6 = sig*sig*sig*sig*sig*sig;
+ sig_12 = sig_6*sig_6;
+ a_vdw = 4.0*sig_12*eps;
+ b_vdw = 4.0*sig_6*eps;
+ r_min=sig-0.5; /* 0.5: half grid spacing */
+ r_aver=sig*pow(2.0,1.0/6.0);
+ a_vdw_atom=dvector(1,natoms);
+ b_vdw_atom=dvector(1,natoms);
+ for (i=1; i<=natoms; i++) {
+ sig = 0.5*(sigatom[i]+SIG_H2O);
+ eps = sqrt(0.15*epsatom[i]);
+ sig_6 = sig*sig*sig*sig*sig*sig;
+ sig_12 = sig_6*sig_6;
+ a_vdw_atom[i] = 4.0*sig_12*eps;
+ b_vdw_atom[i] = 4.0*sig_6*eps;
+ }
+ /* estimate number of water molecules: */
+ maxnwater=0;
+ for (ii=1; ii<=ngrid; ii++) {
+ if (dgrid[ii]>r_min) maxnwater++;
+ }
+ maxnwater=floor((MAXNWATER_FACTOR*maxnwater)/(4.0/3.0*PI*r_aver*r_aver*r_aver/(2.0*2.0*2.0)))+1;
+ fprintf(stderr,"\nEstimated number of water molecules: %ld\n",maxnwater);
+ fprintf(stderr,"Placing water molecules ... ");
+
+ xwater=dvector(1,maxnwater);
+ ywater=dvector(1,maxnwater);
+ zwater=dvector(1,maxnwater);
+ replace_water_by_ion=ivector(1,maxnwater);
+ for (ii=1; ii<=maxnwater; ii++) replace_water_by_ion[ii]=0;
+ nwater=0;
+
+ for (ii=1; ii<=ngrid; ii++) {
+ if (dgrid[ii]>r_min) {
+ xx=xgrid[ii];
+ yy=ygrid[ii];
+ zz=zgrid[ii];
+ stepsize=INITIAL_STEPSIZE_FOR_PLACE_WATER;
+ evdw = vdw_energy_force(xx, yy, zz, &fx, &fy, &fz);
+ dd=sqrt(fx*fx+fy*fy+fz*fz);
+ fx /= dd;
+ fy /= dd;
+ fz /= dd;
+ xxnew=xx+stepsize*fx;
+ yynew=yy+stepsize*fy;
+ zznew=zz+stepsize*fz;
+ do {
+ evdwnew = vdw_energy_force(xxnew, yynew, zznew, &fxnew, &fynew, &fznew);
+ if (evdwnew<evdw) {
+ evdw=evdwnew;
+ dd=sqrt(fxnew*fxnew+fynew*fynew+fznew*fznew);
+ fx=fxnew/dd;
+ fy=fynew/dd;
+ fz=fznew/dd;
+ xx=xxnew;
+ yy=yynew;
+ zz=zznew;
+ }
+ else {
+ stepsize /= 2.0;
+ }
+ xxnew=xx+stepsize*fx;
+ yynew=yy+stepsize*fy;
+ zznew=zz+stepsize*fz;
+ } while (stepsize>FINAL_STEPSIZE_FOR_PLACE_WATER);
+ if (evdw<=0.0) {
+ dd = density_gradient(xx,yy,zz,&dummy,&dummy,&dummy);
+ if (dd >= SURFACE_LEVEL) {
+ nwater++;
+ fprintf(stderr,"\b\b\b\b\b\b\b%-7ld",nwater);
+ if (nwater>=maxnwater) {
+ fprintf(stderr,"\n\nERROR: Too many water molecules (%ld)\n",nwater);
+ fprintf(stderr," Increase MAXNWATER_FACTOR!\n");
+ terminate();
+ }
+ xwater[nwater] = xx;
+ ywater[nwater] = yy;
+ zwater[nwater] = zz;
+ /* mask grid points around new water molecule: */
+ if (ii<ngrid) {
+ for (jj=ii+1; jj<=ngrid; jj++) {
+ dx=xgrid[jj]-xx;
+ dy=ygrid[jj]-yy;
+ dz=zgrid[jj]-zz;
+ if (dx*dx+dy*dy+dz*dz<=r_min*r_min) dgrid[jj]=0.0;
+ }
+ }
+ }
+ }
+ }
+ }
+ fprintf(stderr,"\b\b\b\b\b\b\bfound %ld\n",nwater);
+ free_dvector(xgrid,1,ngrid);
+ free_dvector(ygrid,1,ngrid);
+ free_dvector(zgrid,1,ngrid);
+ free_dvector(dgrid,1,ngrid);
+ free_dvector(densgrid,1,ngrid);
+ return;
+}
+
+
+/*
+
+
+ EPS SIGMA
+
+ NONBonded C 0.1200 3.7418
+ NONBonded CH1E 0.0486 4.2140
+ NONBonded CH2E 0.1142 3.9823
+ NONBonded CH3E 0.1811 3.8576
+ NONBonded N 0.2384 2.8509
+ NONBonded O 0.1591 2.8509
+ NONBonded OC 0.6469 2.8509
+ NONBonded S 0.0430 3.3676
+
+
+sig_ij =(sigma[i]+sigma[j])/2.0;
+eps_ij =sqrt(eps[i]*eps[j]);
+
+ a_vdw b_vdw
+nbfix ot ot 581980.4948 595.0436396
+nbfix ht ht 3.085665E-06 7.533363E-04
+nbfix ht ot 327.8404792 10.47230620
+
+sig_6 = sig*sig*sig*sig*sig*sig;
+sig_12 = sig_6*sig_6;
+a_vdw = 4.0*sig_12*eps;
+b_vdw = 4.0*sig_6*eps;
+r_6 = r_2*r_2*r_2;
+vdw_loc_energy = r_6 * (r_6 * a_vdw - b_vdw) / 2.0;
+fvdw = r_2 * (24.0*vdw_loc_energy + 6.0*r_6*b_vdw);
+fx_h = fvdw * rx;
+fy_h = fvdw * ry;
+fz_h = fvdw * rz;
+
+
+*/
+
+
+static void group_water_molecules(void)
+{
+ long int i,j,count,n1,n2,n3;
+ int foundflag,finishflag;
+ double dx,dy,dz,x1,y1,z1,r_aver,rcontact2;
+ FILE *fp;
+
+ fprintf(stderr,"Grouping water molecules ... ");
+ r_aver=SIG_H2O*pow(2.0,1.0/6.0);
+ rcontact2=r_aver*r_aver*1.2*1.2;
+ groupflags = ivector(1,nwater);
+ nr_of_water_groups=1; /* 1: bulk water group */
+ for (i=1; i<=nwater; i++) groupflags[i]=0;
+ groupflags[nwater]=nr_of_water_groups; /* (the outermost water defines group nr.one) */
+ count=1;
+ do {
+ do {
+ foundflag=0;
+ for (i=1; i<=nwater; i++) {
+ if (groupflags[i]==nr_of_water_groups) {
+ x1=xwater[i];
+ y1=ywater[i];
+ z1=zwater[i];
+ for (j=1; j<=nwater; j++) {
+ if (groupflags[j]==0) {
+ dx = x1 - xwater[j];
+ dy = y1 - ywater[j];
+ dz = z1 - zwater[j];
+ if ((dx*dx + dy*dy + dz*dz)<=rcontact2) {
+ groupflags[j]=nr_of_water_groups;
+ foundflag=1;
+ count++;
+ if (floor(((count+1)*100.0+0.5)/(1.0*nwater))!=floor((count*100.0+0.5)/(1.0*nwater))) {
+ fprintf(stderr,"\b\b\b\b%3d%%",(int)(floor((count*100.0+1.0)/(1.0*nwater))));
+ }
+ }
+ }
+ }
+ }
+ }
+
+ } while (foundflag==1);
+ finishflag=1;
+ for (i=nwater; i>=1; i--) {
+ if (groupflags[i]==0) {
+ nr_of_water_groups++;
+ groupflags[i]=nr_of_water_groups;
+ finishflag=0;
+ i=0;
+ }
+ }
+ } while (finishflag==0);
+ fprintf(stderr,"\b\b\b\b100%%\n\n");
+ n1=0;
+ n2=0;
+ n3=0;
+ if (nr_of_water_groups==1) {
+ fprintf(stderr,"The water molecules form one group.\n");
+ }
+ else {
+ fprintf(stderr,"The water molecules form %d groups.\n",nr_of_water_groups);
+ for (i=1; i<=nr_of_water_groups; i++) {
+ count=0;
+ for (j=1; j<=nwater; j++) {
+ if (groupflags[j]==i) count++;
+ }
+ if (count==1) fprintf(stderr,"Group %ld contains 1 water molecule\n",i);
+ if (count!=1) fprintf(stderr,"Group %ld contains %ld water molecules\n",i,count);
+ if (count==1) n1++;
+ if (count==2) n2++;
+ if (count==3) n3++;
+ }
+ if (n1==1) fprintf(stderr,"So we have one single, ");
+ if (n1!=1) fprintf(stderr,"So we have %ld singles, ",n1);
+ if (n2==1) fprintf(stderr,"one twin, and ");
+ if (n2!=1) fprintf(stderr,"%ld twins, and ",n2);
+ if (n3==1) fprintf(stderr,"one triplet\n");
+ if (n3!=1) fprintf(stderr,"%ld triplets\n",n3);
+ }
+ fprintf(stderr,"\n");
+ if (write_surface_statistics_flag==1) {
+ fprintf(stderr,"Appending grouping statistics to file surface_stat.lis ... ");
+ if ((fp=fopen("surface_stat.lis","a"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not append to file surface_stat.lis\n");
+ terminate();
+ }
+ fprintf(fp,"[NUMBER OF GROUPS]\n");
+ fprintf(fp,"%d\n",nr_of_water_groups);
+ fprintf(fp,"[NUMBER OF SINGLES]\n");
+ fprintf(fp,"%ld\n",n1);
+ fprintf(fp,"[NUMBER OF TWINS]\n");
+ fprintf(fp,"%ld\n",n2);
+ fprintf(fp,"[NUMBER OF TRIPLETS]\n");
+ fprintf(fp,"%ld\n",n3);
+ fprintf(fp,"[GROUP OCCUPANCY]\n");
+ for (i=1; i<=nr_of_water_groups; i++) {
+ count=0;
+ for (j=1; j<=nwater; j++) {
+ if (groupflags[j]==i) count++;
+ }
+ fprintf(fp,"%ld %ld\n",i,count);
+ }
+ fclose(fp);
+ fprintf(stderr,"done.\n");
+ }
+ return;
+}
+
+
+static void place_ions()
+{
+ int number_cl, number_na;
+ int number_ions;
+ long int i0,i1,i2,i,j,j0;
+ double xx,yy,zz,q,sum,dx,dy,dz,dd,r,delta_e,ex;
+ double total_positive_charge,total_negative_charge;
+ double total_positive_charge2,total_negative_charge2;
+ double sum_na,sum_cl;
+ double *xion;
+ double *yion;
+ double *zion;
+ double *dens_na;
+ double *dens_cl;
+ double *prob_na;
+ double *prob_cl;
+ double *prob_na_total;
+ double *prob_cl_total;
+ double *protein_e_field;
+ double *debye_hueckel_potential;
+ int *positions_na;
+ int *positions_cl;
+ int *ion_is_here;
+ int *positions_ion;
+ int *charge_ion;
+
+ fprintf(stderr,"Placing ions ... ");
+ replace_water_by_ion=ivector(1,nwater);
+ nbulkwater=0;
+ for (i=1; i<=nwater; i++) {
+ if (groupflags[i]==1) nbulkwater++;
+ }
+ xion=dvector(1,nbulkwater);
+ yion=dvector(1,nbulkwater);
+ zion=dvector(1,nbulkwater);
+ debye_hueckel_potential=dvector(1,nbulkwater);
+ protein_e_field=dvector(1,nbulkwater);
+ dens_na=dvector(1,nbulkwater);
+ dens_cl=dvector(1,nbulkwater);
+ prob_na=dvector(1,nbulkwater);
+ prob_cl=dvector(1,nbulkwater);
+ prob_na_total=dvector(1,nbulkwater);
+ prob_cl_total=dvector(1,nbulkwater);
+ j=1;
+ for (i=1; i<=nwater; i++) {
+ if (groupflags[i]==1) {
+ xion[j] = xwater[i];
+ yion[j] = ywater[i];
+ zion[j] = zwater[i];
+ j++;
+ }
+ }
+ for (j=1; j<=nbulkwater; j++) {
+ protein_e_field[j] = 0.0;
+ debye_hueckel_potential[j] = 0.0;
+ prob_na_total[j]=0.0;
+ prob_cl_total[j]=0.0;
+ }
+ for (i=1; i<=natoms; i++) {
+ q=qatom[i];
+ if (q!=0.0) {
+ xx=xatom[i];
+ yy=yatom[i];
+ zz=zatom[i];
+ for (j=1; j<=nbulkwater; j++) {
+ dx=xion[j]-xx;
+ dy=yion[j]-yy;
+ dz=zion[j]-zz;
+ dd=sqrt(dx*dx+dy*dy+dz*dz);
+ protein_e_field[j] += q/dd;
+ debye_hueckel_potential[j] = (q*exp(-dd/DEBYE_HUECKEL_LENGTH)/dd);
+ }
+ sum_na = 0.0;
+ sum_cl = 0.0;
+ for (j=1; j<=nbulkwater; j++) {
+ prob_na[j]=-(ANGSTROM_PER_METER*ELEMENTARY_CHARGE*ELEMENTARY_CHARGE*debye_hueckel_potential[j]/KT/FOUR_PI_EPS_EPSR);
+ if (prob_na[j]<-1.0) prob_na[j]=-1.0;
+ prob_cl[j]= (ANGSTROM_PER_METER*ELEMENTARY_CHARGE*ELEMENTARY_CHARGE*debye_hueckel_potential[j]/KT/FOUR_PI_EPS_EPSR);
+ if (prob_cl[j]<-1.0) prob_cl[j]=-1.0;
+ sum_na += prob_na[j];
+ sum_cl += prob_cl[j];
+ }
+ for (j=1; j<=nbulkwater; j++) {
+ prob_na_total[j] -= (prob_na[j]*q/(2.0*sum_na));
+ prob_cl_total[j] += (prob_cl[j]*q/(2.0*sum_cl));
+ /* (why 1/2? because, analytically, the integral
+ over ion density change caused by one unit charge
+ is equal to 1/2 unit charges for sodium and also
+ 1/2 (opposite sign) for chloride. that makes a total
+ of one unit charge, which shields the ion.) */
+ }
+ }
+ }
+ for (j=1; j<=nbulkwater; j++) {
+ dens_na[j] = 1.0/ISOTONIC_WATER_PER_ION + prob_na_total[j];
+ if (dens_na[j]<0.0) dens_na[j]=0.0;
+ dens_cl[j] = 1.0/ISOTONIC_WATER_PER_ION + prob_cl_total[j];
+ if (dens_cl[j]<0.0) dens_cl[j]=0.0;
+ }
+
+ total_positive_charge=0.0;
+ total_negative_charge=0.0;
+ for (j=1; j<=nbulkwater; j++) {
+ total_positive_charge += dens_na[j];
+ total_negative_charge += dens_cl[j];
+ }
+ number_na = floor(total_positive_charge+0.5);
+ number_cl = floor(total_negative_charge+0.5);
+
+ /* The user might have requested a total charge with the -q flag.
+ * If so, we adjust the number of ions to place here.
+ *
+ * Do not modify total_positive_charge and total_negative_charge here,
+ * since then the ion placement in the next code block cannot work properly */
+ if (enforced_total_charge_flag==1)
+ {
+ total_positive_charge2 = total_positive_charge;
+ total_negative_charge2 = total_negative_charge;
+ if (number_cl-number_na>floor(total_charge-enforced_total_charge+0.5)) {
+ do {
+ total_positive_charge2 += 0.001;
+ total_negative_charge2 -= 0.001;
+ number_na = floor(total_positive_charge2+0.5);
+ number_cl = floor(total_negative_charge2+0.5);
+ } while (number_cl-number_na>floor(total_charge-enforced_total_charge+0.5));
+ }
+ if (number_cl-number_na<floor(total_charge-enforced_total_charge+0.5)) {
+ do {
+ total_positive_charge2 -= 0.001;
+ total_negative_charge2 += 0.001;
+ number_na = floor(total_positive_charge2+0.5);
+ number_cl = floor(total_negative_charge2+0.5);
+ } while (number_cl-number_na<floor(total_charge-enforced_total_charge+0.5));
+ }
+ if (number_cl < 0 || number_na < 0)
+ {
+ fprintf(stderr, "\nERROR: Cannot match the requested total charge of %d.\n",
+ enforced_total_charge);
+ exit(1);
+ }
+
+ }
+
+ if (number_na>0) positions_na = ivector(1,number_na);
+ if (number_cl>0) positions_cl = ivector(1,number_cl);
+ ion_is_here=ivector(1,nbulkwater);
+ for (j=1; j<=nbulkwater; j++) {
+ ion_is_here[j]=0;
+ }
+
+ /* place debye-hueckel chloride ions: */
+ if (number_cl>0) {
+ for (i=1; i<=number_cl; i++) {
+ do {
+ r=total_negative_charge*ran2(&seed);
+ sum=0.0;
+ for (j=1; sum<r; j++) {
+ i0=j;
+ if (dens_cl[j]>0.0) sum += dens_cl[j];
+ }
+ } while (ion_is_here[i0]==1);
+ ion_is_here[i0]=1;
+ positions_cl[i]=i0;
+ }
+ }
+
+ /* place debye-hueckel sodium ions: */
+ if (number_na>0) {
+ for (i=1; i<=number_na; i++) {
+ do {
+ r=total_positive_charge*ran2(&seed);
+ sum=0.0;
+ for (j=1; sum<r; j++) {
+ i0=j;
+ if (dens_na[j]>0.0) sum += dens_na[j];
+ }
+ } while (ion_is_here[i0]==1);
+ ion_is_here[i0]=1;
+ positions_na[i]=i0;
+ }
+ }
+
+ if ((number_na>0) && (number_cl>0)) {
+ fprintf(stderr,"placed %d sodium ion",number_na);
+ if (number_na!=1) fprintf(stderr,"s");
+ fprintf(stderr," and %d chloride ion",number_cl);
+ if (number_cl!=1) fprintf(stderr,"s");
+ fprintf(stderr,".\n");
+ }
+ if ((number_na>0) && (number_cl==0)) {
+ fprintf(stderr,"placed %d sodium ion",number_na);
+ if (number_na!=1) fprintf(stderr,"s");
+ fprintf(stderr,".\n");
+ }
+ if ((number_na==0) && (number_cl>0)) {
+ fprintf(stderr,"placed %d chloride ion",number_cl);
+ if (number_cl!=1) fprintf(stderr,"s");
+ fprintf(stderr,".\n");
+ }
+ if ((number_na==0) && (number_cl==0)) {
+ fprintf(stderr,"placed no ions.\n");
+ }
+
+ /* make a series of monte-carlo moves to equilibrate the ion cloud: */
+ number_ions=0;
+ if (number_na+number_cl>0) {
+ fprintf(stderr,"Equilibrating ions (%ld Monte Carlo moves) ... ",(long int)NR_OF_DEBYE_HUECKEL_MONTE_CARLO_MOVES);
+ number_ions=number_na+number_cl;
+ positions_ion = ivector(1,number_ions);
+ charge_ion = ivector(1,number_ions);
+ if (number_na>0) {
+ for (i=1; i<=number_na; i++) {
+ positions_ion[i] = positions_na[i];
+ charge_ion[i]=1;
+ }
+ }
+ if (number_cl>0) {
+ for (i=1; i<=number_cl; i++) {
+ positions_ion[i+number_na] = positions_cl[i];
+ charge_ion[i+number_na]=-1;
+ }
+ }
+
+ for (i=1; i<=NR_OF_DEBYE_HUECKEL_MONTE_CARLO_MOVES; i++) {
+ if (floor(((i-1.0)*100.0)/(1.0*NR_OF_DEBYE_HUECKEL_MONTE_CARLO_MOVES))!=floor((i*100.0)/(1.0*NR_OF_DEBYE_HUECKEL_MONTE_CARLO_MOVES))) {
+ fprintf(stderr,"\b\b\b\b%3d%%",(int)(floor((i*100.0)/(1.0*NR_OF_DEBYE_HUECKEL_MONTE_CARLO_MOVES))));
+ }
+ i0=1+floor(((float)number_ions)*ran2(&seed));
+ i1=positions_ion[i0];
+ do {
+ i2=1+floor(((float)nbulkwater)*ran2(&seed));
+ } while (ion_is_here[i2]==1);
+ delta_e = charge_ion[i0]*(protein_e_field[i2] - protein_e_field[i1]);
+ for (j=1; j<=number_ions; j++) {
+ j0=positions_ion[j];
+ if (j!=i0) {
+ dx = xion[i2] - xion[j0];
+ dy = yion[i2] - yion[j0];
+ dz = zion[i2] - zion[j0];
+ dd=sqrt(dx*dx+dy*dy+dz*dz);
+ delta_e += (charge_ion[i0]*charge_ion[j]/dd);
+ }
+ if (j0!=i1) {
+ dx = xion[i1] - xion[j0];
+ dy = yion[i1] - yion[j0];
+ dz = zion[i1] - zion[j0];
+ dd=sqrt(dx*dx+dy*dy+dz*dz);
+ delta_e -= (charge_ion[i0]*charge_ion[j]/dd);
+ }
+ }
+ if (delta_e<0.0) {
+ ion_is_here[i1]=0;
+ positions_ion[i0]=i2;
+ ion_is_here[i2]=1;
+ }
+ else {
+ ex=(ANGSTROM_PER_METER*ELEMENTARY_CHARGE*ELEMENTARY_CHARGE/(KT*FOUR_PI_EPS_EPSR))*delta_e;
+ if (ex<100.0) {
+ if (exp(-ex)>ran2(&seed)) {
+ ion_is_here[i1]=0;
+ positions_ion[i0]=i2;
+ ion_is_here[i2]=1;
+ }
+ }
+ }
+ }
+ }
+ fprintf(stderr,"\n\n");
+
+ j=1;
+ for (i=1; i<=nwater; i++) replace_water_by_ion[i]=0;
+ if (number_na+number_cl>0) {
+ for (i=1; i<=nwater; i++) {
+ if (groupflags[i]==1) {
+ if (ion_is_here[j]) {
+ for (i0=1; i0<=number_ions; i0++) {
+ if (positions_ion[i0]==j) replace_water_by_ion[i]=charge_ion[i0];
+ }
+ }
+ j++;
+ }
+ }
+ }
+ free_dvector(xion,1,nbulkwater);
+ free_dvector(yion,1,nbulkwater);
+ free_dvector(zion,1,nbulkwater);
+ free_dvector(dens_na,1,nbulkwater);
+ free_dvector(dens_cl,1,nbulkwater);
+ free_dvector(prob_na,1,nbulkwater);
+ free_dvector(prob_cl,1,nbulkwater);
+ free_dvector(prob_na_total,1,nbulkwater);
+ free_dvector(prob_cl_total,1,nbulkwater);
+ free_dvector(debye_hueckel_potential,1,nbulkwater);
+ free_dvector(protein_e_field,1,nbulkwater);
+ free_ivector(ion_is_here,1,nbulkwater);
+ if (number_na+number_cl>0) {
+ if (number_na>0) free_ivector(positions_na,1,number_na);
+ if (number_cl>0) free_ivector(positions_cl,1,number_cl);
+ free_ivector(positions_ion,1,number_ions);
+ free_ivector(charge_ion,1,number_ions);
+ }
+ nions=number_ions;
+ return;
+}
+
+
+
+
+
+static void rotate_x(double *x1, double *y1, double *z1, double w)
+{
+ double dummy;
+
+ dummy = (*y1)*cos(w) - (*z1)*sin(w);
+ *z1 = (*y1)*sin(w) + (*z1)*cos(w);
+ *y1 = dummy;
+ return;
+}
+
+
+
+static void rotate_y(double *x1, double *y1, double *z1, double w)
+{
+ double dummy;
+
+ dummy = (*z1)*cos(w) - (*x1)*sin(w);
+ *x1 = (*z1)*sin(w) + (*x1)*cos(w);
+ *z1 = dummy;
+ return;
+}
+
+
+
+static void rotate_z(double *x1, double *y1, double *z1, double w)
+{
+ double dummy;
+
+ dummy = (*x1)*cos(w) - (*y1)*sin(w);
+ *y1 = (*x1)*sin(w) + (*y1)*cos(w);
+ *x1 = dummy;
+ return;
+}
+
+
+
+
+
+static void dice_hydrogens(double x0, double y0, double z0, double *x1, double *y1, double *z1, double *x2, double *y2, double *z2)
+{
+ double alpha,theta,phi;
+
+ *x1 = BOND_LENGTH_H2O * sin(BOND_ANGLE_H2O/2.0);
+ *x2 = -(*x1);
+ *y1 = 0.0;
+ *y2 = 0.0;
+ *z1 = BOND_LENGTH_H2O * cos(BOND_ANGLE_H2O/2.0);
+ *z2 = *z1;
+ alpha = 2.0*PI*ran2(&seed);
+ rotate_z(x1,y1,z1,alpha);
+ rotate_z(x2,y2,z2,alpha);
+ theta = acos(2.0*ran2(&seed)-1.0);
+ rotate_y(x1,y1,z1,theta);
+ rotate_y(x2,y2,z2,theta);
+ phi = 2.0*PI*ran2(&seed);
+ rotate_z(x1,y1,z1,phi);
+ rotate_z(x2,y2,z2,phi);
+ *x1 += x0;
+ *y1 += y0;
+ *z1 += z0;
+ *x2 += x0;
+ *y2 += y0;
+ *z2 += z0;
+ return;
+}
+
+
+
+static void check_max_atom_nr(long int nr)
+{
+ if (nr>MAX_NR_OF_PDB_ATOMS-2) {
+ fprintf(stderr,"\n\nERROR: Too many atoms for pdb-file. Maximum is %ld.\n",(long int)MAX_NR_OF_PDB_ATOMS);
+ terminate();
+ }
+ return;
+}
+
+
+static void check_max_segment_nr(int nr)
+{
+ if (nr>MAX_NR_OF_PDB_SEGMENTS) {
+ fprintf(stderr,"\n\nERROR: Too many segments for pdb-file. Maximum is %d.\n",MAX_NR_OF_PDB_SEGMENTS);
+ fprintf(stderr," You seem to have encountered the unlikely situation\n");
+ fprintf(stderr," that there are more than 900 isolated water groups,\n");
+ fprintf(stderr," each of which is given an individual segment-id.\n");
+ fprintf(stderr," Look for lines 'res_id++;' in the source and remove them!\n");
+ terminate();
+ }
+ return;
+}
+
+
+static void write_xplor_segment(FILE *fp, int segid, long int nr, int diff)
+{
+ fprintf(fp,"segment\n");
+ fprintf(fp," name=W%3d\n",segid);
+ fprintf(fp," molecule\n");
+ fprintf(fp," name=TIP3\n");
+ fprintf(fp," number=%ld\n",nr);
+ fprintf(fp," end\n");
+ fprintf(fp,"end\n");
+ fprintf(fp,"vector do (resid = encode(decode(resid) + %d)) (segid W%3d)\n\n",diff,segid);
+ return;
+}
+
+static void write_xplor_segment_na(FILE *fp, long int nr)
+{
+ fprintf(fp,"segment\n");
+ fprintf(fp," name=NA\n");
+ fprintf(fp," molecule\n");
+ fprintf(fp," name=INA\n");
+ fprintf(fp," number=%ld\n",nr);
+ fprintf(fp," end\n");
+ fprintf(fp,"end\n");
+ return;
+}
+
+static void write_xplor_segment_cl(FILE *fp, long int nr)
+{
+ fprintf(fp,"segment\n");
+ fprintf(fp," name=CL\n");
+ fprintf(fp," molecule\n");
+ fprintf(fp," name=ICL\n");
+ fprintf(fp," number=%ld\n",nr);
+ fprintf(fp," end\n");
+ fprintf(fp,"end\n");
+ return;
+}
+
+
+static void write_water_molecules(char *infile, char *outfile)
+{
+ long int i,count;
+ int j,prev_res_id,res_id,seg_id;
+ double x0,y0,z0,x1,y1,z1,x2,y2,z2;
+ char infile1[MAX_STRING_SIZE+1];
+ char outfile1[MAX_STRING_SIZE+1];
+ char xplorfile[MAX_STRING_SIZE+1];
+ char psfinfile[MAX_STRING_SIZE+1];
+ char psfoutfile[MAX_STRING_SIZE+1];
+ FILE *fp_in, *fp_out, *fp_xplor;
+
+ strcpy(infile1,infile);
+ strcat(infile1,".pdb");
+ strcpy(outfile1,outfile);
+ strcat(outfile1,".pdb");
+ strcpy(psfinfile,infile);
+ strcat(psfinfile,".psf");
+ strcpy(psfoutfile,outfile);
+ strcat(psfoutfile,".psf");
+ strcpy(xplorfile,XPLOR_SCRIPT_NAME);
+ if (output_bulk_water_only_flag==0) {
+ if ((output_no_solute_flag==0) && (no_solute_present_flag==0)) {
+ if (add_ions_flag==0) {
+ fprintf(stderr,"Saving solute and %ld water molecules to file %s ... ",nwater,outfile1);
+ }
+ else {
+ fprintf(stderr,"Saving solute, %ld water molecules, and %ld ions to file %s ... ",nwater-nions,nions,outfile1);
+ }
+ }
+ else {
+ if (add_ions_flag==0) {
+ fprintf(stderr,"Saving %ld water molecules to file %s ... ",nwater,outfile1);
+ }
+ else {
+ fprintf(stderr,"Saving %ld water molecules and %ld ions to file %s ... ",nwater-nions,nions,outfile1);
+ }
+ }
+ }
+ else {
+ count=0;
+ for (i=1; i<=nwater; i++) {if (groupflags[i]==1) count++;}
+ if ((output_no_solute_flag==0) && (no_solute_present_flag==0)) {
+ if (add_ions_flag==0) {
+ fprintf(stderr,"Saving solute and %ld bulk water molecules to file %s ... ",count,outfile1);
+ }
+ else {
+ fprintf(stderr,"Saving solute, %ld bulk water molecules, and %ld ions to file %s ... ",count-nions,nions,outfile1);
+ }
+ }
+ else {
+ if (add_ions_flag==0) {
+ fprintf(stderr,"Saving %ld bulk water molecules to file %s ... ",count,outfile1);
+ }
+ else {
+ fprintf(stderr,"Saving %ld bulk water molecules and %ld ions to file %s ... ",count-nions,nions,outfile1);
+ }
+ }
+ }
+ if ((fp_out=fopen(outfile1,"w"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not write to file %s .\n",outfile1);
+ terminate();
+ }
+ fprintf(fp_out,"REMARK Created by SOLVATE 1.0.1 (C) 1996-2010 Helmut Grubmuller\n");
+ fprintf(fp_out,"REMARK http://www.imo.physik.uni-muenchen.de/~grubi\n");
+ fprintf(fp_out,"REMARK Helmut.Grubmueller at Physik.uni-muenchen.de\n");
+ fprintf(fp_out,"REMARK \n");
+ if ((output_no_solute_flag==0) && (no_solute_present_flag==0)) {
+ if ((fp_in=fopen(infile1,"r"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not read from file %s .\n",outfile1);
+ fprintf(stderr," (Yes, we still need the file as a template!)\n");
+ terminate();
+ }
+ for (i=1; i<=natoms; i++) {
+ patch_pdb_coords(fp_in,fp_out,xatom[i],yatom[i],zatom[i]);
+ }
+ }
+ else {
+ max_atom_nr_in_pdb=0;
+ }
+ seg_id=100;
+ res_id=1;
+ if ((output_bulk_water_only_flag==0) && (nr_of_water_groups>1)) {
+ for (j=2; j<=nr_of_water_groups; j++) {
+ for (i=1; i<=nwater; i++) {
+ if (groupflags[i]==j) {
+ max_atom_nr_in_pdb++;
+ check_max_atom_nr(max_atom_nr_in_pdb);
+ x0=xwater[i];
+ y0=ywater[i];
+ z0=zwater[i];
+ dice_hydrogens(x0,y0,z0,&x1,&y1,&z1,&x2,&y2,&z2);
+ add_pdb_tip(fp_out,0,x0,y0,z0,max_atom_nr_in_pdb,res_id,seg_id);
+ max_atom_nr_in_pdb++;
+ add_pdb_tip(fp_out,1,x1,y1,z1,max_atom_nr_in_pdb,res_id,seg_id);
+ max_atom_nr_in_pdb++;
+ add_pdb_tip(fp_out,2,x2,y2,z2,max_atom_nr_in_pdb,res_id,seg_id);
+ res_id++;
+ if (res_id>MAX_NR_OF_PDB_GROUPS) {
+ res_id=1;
+ seg_id++;
+ check_max_segment_nr(seg_id);
+ }
+ }
+ }
+ if (res_id!=1) {
+ seg_id++;
+ check_max_segment_nr(seg_id);
+ }
+ }
+ }
+ for (i=1; i<=nwater; i++) {
+ if ((groupflags[i]==1) && (replace_water_by_ion[i]==0)) {
+ max_atom_nr_in_pdb++;
+ check_max_atom_nr(max_atom_nr_in_pdb);
+ x0=xwater[i];
+ y0=ywater[i];
+ z0=zwater[i];
+ dice_hydrogens(x0,y0,z0,&x1,&y1,&z1,&x2,&y2,&z2);
+ add_pdb_tip(fp_out,0,x0,y0,z0,max_atom_nr_in_pdb,res_id,seg_id);
+ max_atom_nr_in_pdb++;
+ add_pdb_tip(fp_out,1,x1,y1,z1,max_atom_nr_in_pdb,res_id,seg_id);
+ max_atom_nr_in_pdb++;
+ add_pdb_tip(fp_out,2,x2,y2,z2,max_atom_nr_in_pdb,res_id,seg_id);
+ res_id++;
+ if (res_id>MAX_NR_OF_PDB_GROUPS) {
+ res_id=1;
+ seg_id++;
+ check_max_segment_nr(seg_id);
+ }
+ }
+ }
+ res_id=1;
+ for (i=1; i<=nwater; i++) {
+ if (replace_water_by_ion[i]>0) {
+ max_atom_nr_in_pdb++;
+ check_max_atom_nr(max_atom_nr_in_pdb);
+ x0=xwater[i];
+ y0=ywater[i];
+ z0=zwater[i];
+ add_pdb_ion(fp_out,replace_water_by_ion[i],x0,y0,z0,max_atom_nr_in_pdb,res_id);
+ res_id++;
+ if (res_id>MAX_NR_OF_PDB_GROUPS) { /* very unlikely */
+ res_id=1;
+ }
+ }
+ }
+ res_id=1;
+ for (i=1; i<=nwater; i++) {
+ if (replace_water_by_ion[i]<0) {
+ max_atom_nr_in_pdb++;
+ check_max_atom_nr(max_atom_nr_in_pdb);
+ x0=xwater[i];
+ y0=ywater[i];
+ z0=zwater[i];
+ add_pdb_ion(fp_out,replace_water_by_ion[i],x0,y0,z0,max_atom_nr_in_pdb,res_id);
+ res_id++;
+ if (res_id>MAX_NR_OF_PDB_GROUPS) { /* very unlikely */
+ res_id=1;
+ }
+ }
+ }
+ if ((output_no_solute_flag==0) && (no_solute_present_flag==0)) {
+ fclose(fp_in);
+ }
+ fprintf(fp_out,"END\n");
+ fclose(fp_out);
+ fprintf(stderr,"done.\n");
+
+ /* output xplor-script */
+
+ if (output_mkpsf_script==1) {
+ fprintf(stderr,"Writing XPLOR-script %s ... ",xplorfile);
+ if ((fp_xplor=fopen(xplorfile,"w"))==NULL) {
+ fprintf(stderr,"\n\nERROR: Could not write to file %s .\n",xplorfile);
+ terminate();
+ }
+ fprintf(fp_xplor,"!***************************************************************\n");
+ fprintf(fp_xplor,"!* Make structure file for water shell *\n");
+ fprintf(fp_xplor,"!* Created by SOLVATE 1.0.1 (C) 1996-2010 Helmut Grubmuller *\n");
+ fprintf(fp_xplor,"!* http://www.mpibpc.mpg.de/home/grubmueller/downloads/solvate *\n");
+ fprintf(fp_xplor,"!* hgrubmu at gwdg.de *\n");
+ fprintf(fp_xplor,"!***************************************************************\n\n\n");
+ fprintf(fp_xplor,"struct @%s end\n\n",psfinfile);
+ fprintf(fp_xplor,"topo @%s end\n",XPLOR_TOPOLOGY_FILE_WATER);
+ fprintf(fp_xplor,"topo @%s end\n",XPLOR_TOPOLOGY_FILE_IONS);
+ fprintf(fp_xplor,"param @%s end\n\n",XPLOR_PARAMETER_FILE_WATER);
+ fprintf(fp_xplor,"param @%s end\n\n",XPLOR_PARAMETER_FILE_IONS);
+ seg_id=100;
+ res_id=1;
+ count=0;
+ if ((output_bulk_water_only_flag==0) && (nr_of_water_groups>1)) {
+ for (j=2; j<=nr_of_water_groups; j++) {
+ prev_res_id=res_id;
+ for (i=1; i<=nwater; i++) {
+ if (groupflags[i]==j) {
+ count++;
+ res_id++;
+ if (res_id>MAX_NR_OF_PDB_GROUPS) {
+ write_xplor_segment(fp_xplor,seg_id,count,prev_res_id-1);
+ res_id=1;
+ prev_res_id=res_id;
+ seg_id++;
+ count=0;
+ }
+ }
+ }
+ if (res_id!=1) {
+ write_xplor_segment(fp_xplor,seg_id,count,prev_res_id-1);
+ seg_id++;
+ count=0;
+ }
+ }
+ }
+ prev_res_id=res_id;
+ for (i=1; i<=nwater; i++) {
+ if ((groupflags[i]==1) && (replace_water_by_ion[i]==0)) {
+ count++;
+ res_id++;
+ if (res_id>MAX_NR_OF_PDB_GROUPS) {
+ write_xplor_segment(fp_xplor,seg_id,count,prev_res_id-1);
+ res_id=1;
+ prev_res_id=res_id;
+ seg_id++;
+ count=0;
+ }
+ }
+ }
+ write_xplor_segment(fp_xplor,seg_id,count,prev_res_id-1);
+ count=0;
+ for (i=1; i<=nwater; i++) {
+ if (replace_water_by_ion[i]==1) count++;
+ }
+ if (count>0) {
+ write_xplor_segment_na(fp_xplor,count);
+ }
+ count=0;
+ for (i=1; i<=nwater; i++) {
+ if (replace_water_by_ion[i]==-1) count++;
+ }
+ if (count>0) {
+ write_xplor_segment_cl(fp_xplor,count);
+ }
+
+ fprintf(fp_xplor,"coord @%s\n\n",outfile1);
+ fprintf(fp_xplor,"vector do (q = 0.0) (resname TIP3)\n");
+ fprintf(fp_xplor,"vector do (b = 0.0) (resname TIP3)\n\n");
+ fprintf(fp_xplor,"vector do (b = 0.0) (resname INA)\n\n");
+ fprintf(fp_xplor,"vector do (b = 0.0) (resname ICL)\n\n");
+ fprintf(fp_xplor,"write struct output=%s end\n",psfoutfile);
+ fprintf(fp_xplor,"write coors output=%s end\n\n",outfile1);
+ fprintf(fp_xplor,"stop\n");
+ fclose(fp_xplor);
+ fprintf(stderr,"done.\n");
+ fprintf(stderr,"(Use `xplor < %s' to create structure fiele %s.)\n",xplorfile,psfoutfile);
+ }
+ free_ivector(groupflags,1,nwater);
+ free_dvector(xwater,1,maxnwater);
+ free_dvector(ywater,1,maxnwater);
+ free_dvector(zwater,1,maxnwater);
+ free_ivector(replace_water_by_ion,1,maxnwater);
+ return;
+}
+
+
+
+
+
+
+/*****************************************/
+/*** came from numerical recipies ********/
+/*****************************************/
+
+static double ***dcube(int nrl, int nrh, int ncl, int nch, int npl, int nph)
+{
+ int i,j;
+ double ***m;
+
+ m=(double ***) alloc_ptrs(nrh-nrl+1);
+ if (!m) {
+ fprintf(stderr,"\n\nERROR: allocation failure 1 in dmatrix()\n");
+ terminate();
+ }
+ m -= nrl;
+
+ for(i=nrl;i<=nrh;i++) {
+ m[i]= (double **) alloc_ptrs(nch-ncl+1);
+ if (!m[i]) {
+ fprintf(stderr,"\n\nERROR: allocation failure 2 in dmatrix()\n");
+ terminate();
+ }
+ m[i] -= ncl;
+ }
+
+ for(i=nrl;i<=nrh;i++) {
+ for(j=ncl;j<=nch;j++) {
+ m[i][j]= alloc_doubles(nph-npl+1);
+ if (!m[i][j]) {
+ fprintf(stderr,"\n\nERROR: allocation failure 3 in dmatrix()\n");
+ terminate();
+ }
+ m[i][j] -= npl;
+ }
+ }
+ return m;
+}
+
+
+
+static void free_dcube(double ***m, int nrl, int nrh, int ncl, int nch, int npl, int nph)
+{
+ int i=nph; /*** no warning/complete confusion? ***/
+ int j=nch; /*** no warning/complete confusion? ***/
+
+ for(i=nrh;i>=nrl;i--) {
+ for(j=nch;j>=ncl;j--) {
+ free((char*) (m[i][j]+npl));
+ }
+ }
+ for(i=nrh;i>=nrl;i--) {
+ free((char*) (m[i]+ncl));
+ }
+ free((char*) (m+nrl));
+}
+
+
+static double **dmatrix(int nrl, int nrh, int ncl, int nch)
+{
+ int i;
+ double **m;
+
+ m=(double **) alloc_ptrs(nrh-nrl+1);
+ if (!m) {
+ fprintf(stderr,"\n\nERROR: allocation failure 1 in dmatrix()\n");
+ terminate();
+ }
+ m -= nrl;
+
+ for(i=nrl;i<=nrh;i++) {
+ m[i]= alloc_doubles(nch-ncl+1);
+ if (!m[i]) {
+ fprintf(stderr,"\n\nERROR: allocation failure 2 in dmatrix()\n");
+ terminate();
+ }
+ m[i] -= ncl;
+ }
+ return m;
+}
+
+static void free_dmatrix(double **m, int nrl, int nrh, int ncl, int nch)
+{
+ int i=nch; /*** no warning ***/
+
+ for(i=nrh;i>=nrl;i--) free((char*) (m[i]+ncl));
+ free((char*) (m+nrl));
+}
+
+
+/********************************************/
+
+
+static int *ivector(int nl,int nh)
+{
+ int *v;
+
+ v=alloc_ints(nh-nl+1);
+ if (!v) {
+ fprintf(stderr,"\n\nERROR: allocation failure in ivector()\n");
+ terminate();
+ }
+ return v-nl;
+}
+
+static void free_ivector(int *v, int nl, int nh)
+{
+ int i = nh; /*** no warning ***/
+ i++;
+ free((char*) (v+nl));
+}
+
+/********************************************/
+
+
+static double *dvector(int nl,int nh)
+{
+ double *v;
+
+ v=alloc_doubles(nh-nl+1);
+ if (!v) {
+ fprintf(stderr,"\n\nERROR: allocation failure in dvector()\n");
+ terminate();
+ }
+ return v-nl;
+}
+
+static void free_dvector(double *v, int nl, int nh)
+{
+ int i = nh; /*** no warning ***/
+ i++;
+ free((char*) (v+nl));
+}
+
+/*********************************************/
+
+#define SIGN(a,b) ((b)<0 ? -fabs(a) : fabs(a))
+
+static void tred2(double **a,int n,double *d,double *e)
+{
+ int l,k,j,i;
+ double scale,hh,h,g,f;
+
+ for (i=n;i>=2;i--) {
+ l=i-1;
+ h=scale=0.0;
+ if (l > 1) {
+ for (k=1;k<=l;k++)
+ scale += fabs(a[i][k]);
+ if (scale == 0.0)
+ e[i]=a[i][l];
+ else {
+ for (k=1;k<=l;k++) {
+ a[i][k] /= scale;
+ h += a[i][k]*a[i][k];
+ }
+ f=a[i][l];
+ g = f>0 ? -sqrt(h) : sqrt(h);
+ e[i]=scale*g;
+ h -= f*g;
+ a[i][l]=f-g;
+ f=0.0;
+ for (j=1;j<=l;j++) {
+ /* Next statement can be omitted if eigenvectors not wanted */
+ a[j][i]=a[i][j]/h;
+ g=0.0;
+ for (k=1;k<=j;k++)
+ g += a[j][k]*a[i][k];
+ for (k=j+1;k<=l;k++)
+ g += a[k][j]*a[i][k];
+ e[j]=g/h;
+ f += e[j]*a[i][j];
+ }
+ hh=f/(h+h);
+ for (j=1;j<=l;j++) {
+ f=a[i][j];
+ e[j]=g=e[j]-hh*f;
+ for (k=1;k<=j;k++)
+ a[j][k] -= (f*e[k]+g*a[i][k]);
+ }
+ }
+ } else
+ e[i]=a[i][l];
+ d[i]=h;
+ }
+ /* Next statement can be omitted if eigenvectors not wanted */
+ d[1]=0.0;
+ e[1]=0.0;
+ /* Contents of this loop can be omitted if eigenvectors not
+ wanted except for statement d[i]=a[i][i]; */
+ for (i=1;i<=n;i++) {
+ l=i-1;
+ if (d[i]) {
+ for (j=1;j<=l;j++) {
+ g=0.0;
+ for (k=1;k<=l;k++)
+ g += a[i][k]*a[k][j];
+ for (k=1;k<=l;k++)
+ a[k][j] -= g*a[k][i];
+ }
+ }
+ d[i]=a[i][i];
+ a[i][i]=1.0;
+ for (j=1;j<=l;j++) a[j][i]=a[i][j]=0.0;
+ }
+}
+
+/****************************************************************/
+static void tqli(double *d,double *e,int n,double **z)
+{
+ int m,l,iter,i,k;
+ double s,r,p,g,f,dd,c,b;
+
+ for (i=2;i<=n;i++) e[i-1]=e[i];
+ e[n]=0.0;
+ for (l=1;l<=n;l++) {
+ iter=0;
+ do {
+ for (m=l;m<=n-1;m++) {
+ dd=fabs(d[m])+fabs(d[m+1]);
+ if (fabs(e[m])+dd == dd) break;
+ }
+ if (m != l) {
+ if (iter++ == 30) {
+ fprintf(stderr,"\n\nERROR: Too many iterations in TQLI\n");
+ terminate();
+ }
+ g=(d[l+1]-d[l])/(2.0*e[l]);
+ r=sqrt((g*g)+1.0);
+ g=d[m]-d[l]+e[l]/(g+SIGN(r,g));
+ s=c=1.0;
+ p=0.0;
+ for (i=m-1;i>=l;i--) {
+ f=s*e[i];
+ b=c*e[i];
+ if (fabs(f) >= fabs(g)) {
+ c=g/f;
+ r=sqrt((c*c)+1.0);
+ e[i+1]=f*r;
+ c *= (s=1.0/r);
+ } else {
+ s=f/g;
+ r=sqrt((s*s)+1.0);
+ e[i+1]=g*r;
+ s *= (c=1.0/r);
+ }
+ g=d[i+1]-p;
+ r=(d[i]-g)*s+2.0*c*b;
+ p=s*r;
+ d[i+1]=g+p;
+ g=c*r-b;
+ /* Next loop can be omitted if eigenvectors not wanted */
+ for (k=1;k<=n;k++) {
+ f=z[k][i+1];
+ z[k][i+1]=s*z[k][i]+c*f;
+ z[k][i]=c*z[k][i]-s*f;
+ }
+ }
+ d[l]=d[l]-p;
+ e[l]=g;
+ e[m]=0.0;
+ }
+ } while (m != l);
+ }
+}
+
+/***************************************************************************************/
+
+static void sort(int n, double *ra)
+{
+ int l,j,ir,i;
+ double rra;
+
+ l=(n >> 1)+1;
+ ir=n;
+ for (;;) {
+ if (l > 1) {
+ rra=ra[--l];
+ } else {
+ rra=ra[ir];
+ ra[ir]=ra[1];
+ if (--ir == 1) {
+ ra[1]=rra;
+ return;
+ }
+ }
+ i=l;
+ j=l << 1;
+ while (j <= ir) {
+ if (j < ir && ra[j] < ra[j+1]) ++j;
+ if (rra < ra[j]) {
+ ra[i]=ra[j];
+ j += (i=j);
+ }
+ else j=ir+1;
+ }
+ ra[i]=rra;
+ }
+}
+
+
+static void sort2(int n, double *ra, double *rb)
+{
+ int l,j,ir,i;
+ double rra;
+ int rrb;
+
+ l=(n >> 1)+1;
+ ir=n;
+ for (;;) {
+ if (l > 1) {
+ rra=ra[--l];
+ rrb=rb[l];
+ } else {
+ rra=ra[ir];
+ rrb=rb[ir];
+ ra[ir]=ra[1];
+ rb[ir]=rb[1];
+ if (--ir == 1) {
+ ra[1]=rra;
+ rb[1]=rrb;
+ return;
+ }
+ }
+ i=l;
+ j=l << 1;
+ while (j <= ir) {
+ if (j < ir && ra[j] < ra[j+1]) ++j;
+ if (rra < ra[j]) {
+ ra[i]=ra[j];
+ rb[i]=rb[j];
+ j += (i=j);
+ }
+ else j=ir+1;
+ }
+ ra[i]=rra;
+ rb[i]=rrb;
+ }
+}
+
+
+static void sort5(int n, double *ra, double *rb, double *rc, double *rd, double *re)
+{
+ int l,j,ir,i;
+ float rre,rrd,rrc,rrb,rra;
+
+ l=(n >> 1)+1;
+ ir=n;
+ for (;;) {
+ if (l > 1) {
+ rra=ra[--l];
+ rrb=rb[l];
+ rrc=rc[l];
+ rrd=rd[l];
+ rre=re[l];
+ } else {
+ rra=ra[ir];
+ rrb=rb[ir];
+ rrc=rc[ir];
+ rrd=rd[ir];
+ rre=re[ir];
+ ra[ir]=ra[1];
+ rb[ir]=rb[1];
+ rc[ir]=rc[1];
+ rd[ir]=rd[1];
+ re[ir]=re[1];
+ if (--ir == 1) {
+ ra[1]=rra;
+ rb[1]=rrb;
+ rc[1]=rrc;
+ rd[1]=rrd;
+ re[1]=rre;
+ return;
+ }
+ }
+ i=l;
+ j=l << 1;
+ while (j <= ir) {
+ if (j < ir && ra[j] < ra[j+1]) ++j;
+ if (rra < ra[j]) {
+ ra[i]=ra[j];
+ rb[i]=rb[j];
+ rc[i]=rc[j];
+ rd[i]=rd[j];
+ re[i]=re[j];
+ j += (i=j);
+ }
+ else j=ir+1;
+ }
+ ra[i]=rra;
+ rb[i]=rrb;
+ rc[i]=rrc;
+ rd[i]=rrd;
+ re[i]=rre;
+ }
+ return;
+}
+
+
+
+
+static int *alloc_ints(int len)
+{
+ int *ptr;
+ size_t nobytes;
+
+ if (len<1) len = 1;
+ nobytes = (size_t) (len * sizeof(int));
+ ptr = (int *)malloc(nobytes);
+ return (ptr);
+}
+
+
+static double *alloc_doubles(int len)
+{
+ double *ptr;
+ size_t nobytes;
+
+ if (len<1) len = 1;
+ nobytes = (size_t) (len * sizeof(double));
+ ptr = (double *)malloc(nobytes);
+ return (ptr);
+}
+
+
+static int **alloc_ptrs(int len)
+{
+ int **ptr;
+ size_t nobytes;
+
+ if (len < 1) len = 1;
+ nobytes = (size_t) (len * sizeof(int*));
+ ptr = (int **)malloc(nobytes);
+ return (ptr);
+}
+
+
+
+#define M 714025
+#define IA 1366
+#define IC 150889
+
+static double ran2(long *idum)
+{
+ static long iy,ir[98];
+ static int iff=0;
+ int j;
+
+ if (*idum < 0 || iff == 0) {
+ iff=1;
+ if ((*idum=(IC-(*idum)) % M) < 0) *idum = -(*idum);
+ for (j=1;j<=97;j++) {
+ *idum=(IA*(*idum)+IC) % M;
+ ir[j]=(*idum);
+ }
+ *idum=(IA*(*idum)+IC) % M;
+ iy=(*idum);
+ }
+ j=1 + 97.0*iy/M;
+ if (j > 97 || j < 1) {
+ fprintf(stderr,"\n\nERROR: This should really not happen. Sorry.\n");
+ terminate();
+ }
+ iy=ir[j];
+ *idum=(IA*(*idum)+IC) % M;
+ ir[j]=(*idum);
+ return (double) iy/M;
+}
+
+#undef M
+#undef IA
+#undef IC
+
+
+
+static double rang(void)
+/* Gibt Zufallsvariable mit in 8.Ordnung angenaeherter Gaussverteilung
+ um 0.0 und Varianz 1.0 */
+{
+ int i;
+ double r;
+
+ r=0.0;
+ for (i=1; i<=8; i++) {
+ r=r+ran2(&seed);
+ }
+/*
+ Zentrieren:
+ v=v-8*1/2
+ Mitteln:
+ v=v/8
+ 1/(2*sqrt(3)) ist Varianz der Gleichverteilung in [0,1]:
+ v=v*2*sqrt(3)
+ Varianz der Summe von n Zufallszahlen geht mit 1/sqrt(n):
+ v=v*sqrt(8)
+ daher:
+ v=(v-4)/sqrt(3/2)
+*/
+ return (r-4.0)*1.2247448713;
+}
+
+
+
+
+static void bad_input(void)
+{
+ fprintf(stderr,"usage: solvate [-t thick] [-r radius] [-n ngauss] [-ug] [-ub]\n");
+ fprintf(stderr," [-s] [-v] [-bulk] [-w] [-ion] [-q charge] [-psf] [infile] outfile\n");
+ fprintf(stderr,"\n");
+ fprintf(stderr," thick: minimum water shell thickness in Angstrom (default: 10.0)\n");
+ fprintf(stderr," radius: maximum boundary curvature radius in Angstrom (default: 100000.0)\n");
+ fprintf(stderr," ngauss: use ngauss gaussians to define solvent boundary (default: 1)\n");
+ fprintf(stderr," -s write surface statistics to file surface_stat.lis\n");
+ fprintf(stderr," -v write volume statistics to file volume_stat.lis\n");
+ fprintf(stderr," -ug use gaussians from file gaussians.lis\n");
+ fprintf(stderr," (skip gaussian learning phase)\n");
+ fprintf(stderr," -ub use boundary definition from file boundary.lis\n");
+ fprintf(stderr," (skip gaussian learning phase and boundary adjustment)\n");
+ fprintf(stderr," -bulk output only bulk water (i.e., no buried water molecules)\n");
+ fprintf(stderr," -w output only water molecules (i.e., not the solute)\n");
+ fprintf(stderr," -ion add ions (na+/cl-) in isotonic/Debye-Hueckel concentration\n");
+ fprintf(stderr," charge: force total charge of output system after ion placement\n");
+ fprintf(stderr," (Debye-Hueckel ion placement in small systems may lead to a net charge)\n");
+ fprintf(stderr," -psf output XPLOR-script %s for generating a psf-file\n",XPLOR_SCRIPT_NAME);
+ fprintf(stderr," infile: pdb-file (no extension) of solute\n");
+ fprintf(stderr," (if omitted, a water droplet is created)\n");
+ fprintf(stderr," outfile: pdb-file (no extension) of water shell\n");
+ fprintf(stderr,"\n");
+ exit(1);
+}
+
+
+
+/****************************************************************************/
+/****************************************************************************/
+/****************************************************************************/
+
+
+int main(int argc,char *argv[])
+{
+ int i;
+ double dummy;
+ char infile[MAX_STRING_SIZE+1];
+ char outfile[MAX_STRING_SIZE+1];
+
+ fprintf(stderr,"\n\n\n");
+ fprintf(stderr," .:::::.. SOLVATE 1.0.1 (C) 1996-2010 Helmut Grubmuller\n");
+ fprintf(stderr," ::oOOOoo:: Purpose: make a water shell around solutes\n");
+ fprintf(stderr," ::OOO:::: http://www.mpibpc.mpg.de/home/grubmueller/downloads/solvate\n");
+ fprintf(stderr," ::::: hgrubmu at gwdg.de\n\n");
+ if ((argc<2) ||(argc>16)) bad_input();
+
+ water_shell_thickness = DEFAULT_WATER_SHELL_THICKNESS;
+ boundary_radius = DEFAULT_BOUNDARY_RADIUS;
+ ncodebook = DEFAULT_NR_OF_GAUSSIANS;
+ write_surface_statistics_flag = 0;
+ write_volume_statistics_flag = 0;
+ use_gaussians_flag = 0;
+ use_boundary_flag = 0;
+ output_bulk_water_only_flag = 0;
+ no_solute_present_flag = 0;
+ output_no_solute_flag = 0;
+ add_ions_flag = 0;
+ output_mkpsf_script = 0;
+ water_shell_thickness_flag = 0;
+ ncodebook_flag = 0;
+ sprintf(infile," ");
+ sprintf(outfile," ");
+
+ for (i=1; i<argc; i++) {
+ if (strcmp(argv[i],"-t") == 0) {
+ if (i==argc-1) {
+ fprintf(stderr,"\n\nERROR: Missing water shell thickness.\n");
+ exit(1);
+ }
+ water_shell_thickness=atof(argv[i+1]);
+ i++;
+ if (water_shell_thickness<1.0) {
+ fprintf(stderr,"\n\nERROR: Water shell thickness must be at least 1 A.\n");
+ exit(1);
+ }
+ if (water_shell_thickness>1000.0) {
+ fprintf(stderr,"\n\nERROR: Water shell thickness must be < 1000 A.\n");
+ exit(1);
+ }
+ water_shell_thickness_flag=1;
+ }
+ else if (strcmp(argv[i],"-r") == 0) {
+ if (i==argc-1) {
+ fprintf(stderr,"\n\nERROR: Missing boundary curvature radius.\n");
+ exit(1);
+ }
+ boundary_radius=atof(argv[i+1]);
+ i++;
+ if (boundary_radius<=0.0) {
+ fprintf(stderr,"\n\nERROR: A positive boundary curvature radius is recommended.\n");
+ exit(1);
+ }
+ }
+ else if (strcmp(argv[i],"-n") == 0) {
+ if (i==argc-1) {
+ fprintf(stderr,"\n\nERROR: Missing number of gaussians.\n");
+ exit(1);
+ }
+ dummy=atof(argv[i+1]);
+ ncodebook=(int)(floor(dummy));
+ i++;
+ if (((double)ncodebook)!=dummy) {
+ fprintf(stderr,"\n\nERROR: Have you ever seen %f gaussians ?\n",dummy-ncodebook);
+ exit(1);
+ }
+ if (ncodebook<1) {
+ fprintf(stderr,"\n\nERROR: You should at least use *one* gaussian.\n");
+ exit(1);
+ }
+ if (ncodebook>1000) {
+ fprintf(stderr,"\n\nERROR: Use of more than 1000 gaussians is nonsense.\n");
+ exit(1);
+ }
+ ncodebook_flag=1;
+ }
+ else if (strcmp(argv[i],"-s") == 0) {
+ write_surface_statistics_flag = 1;
+ }
+ else if (strcmp(argv[i],"-v") == 0) {
+ write_volume_statistics_flag = 1;
+ }
+ else if (strcmp(argv[i],"-ug") == 0) {
+ use_gaussians_flag = 1;
+ }
+ else if (strcmp(argv[i],"-ub") == 0) {
+ use_boundary_flag = 1;
+ }
+ else if (strcmp(argv[i],"-bulk") == 0) {
+ output_bulk_water_only_flag = 1;
+ }
+ else if (strcmp(argv[i],"-w") == 0) {
+ output_no_solute_flag = 1;
+ }
+ else if (strcmp(argv[i],"-ion") == 0) {
+ add_ions_flag = 1;
+ }
+ else if (strcmp(argv[i],"-q") == 0) {
+ if (i==argc-1) {
+ fprintf(stderr,"\n\nERROR: Missing value for the total charge after ion placement.\n");
+ exit(1);
+ }
+ enforced_total_charge=atof(argv[i+1]);
+ i++;
+ enforced_total_charge_flag=1;
+ }
+ else if (strcmp(argv[i],"-psf") == 0) {
+ output_mkpsf_script = 1;
+ }
+ else {
+ if (strncmp(argv[i],"-",1) == 0) {
+ fprintf(stderr,"\n\nERROR: Illegal option %s\n\n",argv[i]);
+ bad_input();
+ }
+ else {
+ if (strcmp(infile," ") == 0) {
+ strcpy(infile,argv[i]);
+ }
+ else {
+ if (strcmp(outfile," ") == 0) {
+ strcpy(outfile,argv[i]);
+ }
+ else bad_input();
+ }
+ }
+ }
+ }
+ if (strcmp(infile," ") == 0) {
+ fprintf(stderr,"\n\nERROR: Missing output filename\n\n");
+ bad_input();
+ }
+ if (strcmp(outfile," ") == 0) {
+ strcpy(outfile,infile);
+ strcpy(infile," ");
+ no_solute_present_flag=1;
+ }
+ if ((use_boundary_flag == 1) && (water_shell_thickness_flag==1)) {
+ fprintf(stderr,"\n\nWARNING: Given water shell thickness is ignored,\n");
+ fprintf(stderr," since it is beeing read from file boundary.lis\n\n");
+ }
+ if (((use_boundary_flag == 1) || (use_gaussians_flag==1)) && (ncodebook_flag==1)) {
+ fprintf(stderr,"\n\nWARNING: Given number of gaussians is ignored,\n");
+ fprintf(stderr," since it is beeing read from file.\n\n");
+ }
+ if ((output_mkpsf_script == 1) && (output_no_solute_flag==1)) {
+ fprintf(stderr,"\n\nWARNING: You should not use both -w and -psf.\n");
+ fprintf(stderr," (XPLOR-script will not work if solute is not output.)\n\n");
+ }
+ if (enforced_total_charge_flag==1 && add_ions_flag==0) {
+ fprintf(stderr,"\n\nWARNING: -q will only take effect together with -ion.\n\n");
+ }
+
+
+ /*
+ printf("\n");
+ printf("water_shell_thickness: %f\n",water_shell_thickness);
+ printf("boundary_radius: %f\n",boundary_radius);
+ printf("ncodebook: %d\n",ncodebook);
+ printf("write_surface_statistics_flag: %d\n",write_surface_statistics_flag);
+ printf("write_volume_statistics_flag: %d\n",write_volume_statistics_flag);
+ printf("use_gaussians_flag: %d\n",use_gaussians_flag);
+ printf("use_boundary_flag: %d\n",use_boundary_flag);
+ printf("output_bulk_water_only_flag: %d\n",output_bulk_water_only_flag);
+ printf("no_solute_present_flag: %d\n",no_solute_present_flag);
+ printf("output_no_solute_flag: %d\n",output_no_solute_flag);
+ printf("output_mkpsf_script: %d\n",output_mkpsf_script);
+ printf("infile: |%s|\n",infile);
+ printf("outfile: |%s|\n",outfile);
+ printf("\n");
+ */
+ seed=123;
+ read_pdb_file(infile);
+ if (add_ions_flag==1) read_atom_charges_from_psf_file(infile);
+ if ((use_gaussians_flag==0) && (use_boundary_flag==0)) {
+ calc_bounding_sphere();
+ create_convex_volume();
+ dice_data();
+ learn_gaussians();
+ save_gaussian_parameters();
+ adjust_surface_distance();
+ save_boundary_parameters();
+ }
+ if ((use_gaussians_flag==1) && (use_boundary_flag==0)) {
+ read_gaussian_parameters();
+ adjust_surface_distance();
+ save_boundary_parameters();
+ }
+ if ((use_gaussians_flag==0) && (use_boundary_flag==1)) {
+ read_boundary_parameters();
+ }
+ if ((use_gaussians_flag==1) && (use_boundary_flag==1)) {
+ fprintf(stderr,"ERROR: You cannot use both -ug and -ub\n\n");
+ exit(1);
+ }
+ create_volume();
+ surface_statistics();
+ place_water_molecules();
+ group_water_molecules();
+ if (add_ions_flag==1) place_ions();
+ write_water_molecules(infile,outfile);
+
+ free_dmatrix(gauss_y,1,3,1,ncodebook);
+ free_dcube(gauss_w,1,3,1,3,1,ncodebook);
+ free_dmatrix(gauss_rho2,1,3,1,ncodebook);
+ free_dvector(xatom,1,natoms);
+ free_dvector(yatom,1,natoms);
+ free_dvector(zatom,1,natoms);
+ free_dvector(qatom,1,natoms);
+ free_dvector(sigatom,1,natoms);
+ free_dvector(epsatom,1,natoms);
+ free_dvector(a_vdw_atom,1,natoms);
+ free_dvector(b_vdw_atom,1,natoms);
+
+ fprintf(stderr,"\nSolvate ready. No errors.\n\n");
+ return 0;
+}
--
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