[med-svn] r17717 - in trunk/packages/mustang/trunk/debian: . testdata
Andreas Tille
tille at moszumanska.debian.org
Wed Aug 13 12:42:18 UTC 2014
Author: tille
Date: 2014-08-13 12:42:18 +0000 (Wed, 13 Aug 2014)
New Revision: 17717
Added:
trunk/packages/mustang/trunk/debian/testdata/
trunk/packages/mustang/trunk/debian/testdata/1sp1.pdb
trunk/packages/mustang/trunk/debian/testdata/1sp2.pdb
trunk/packages/mustang/trunk/debian/testdata/3znf.pdb
Modified:
trunk/packages/mustang/trunk/debian/changelog
trunk/packages/mustang/trunk/debian/runtest
Log:
Add some test data
Modified: trunk/packages/mustang/trunk/debian/changelog
===================================================================
--- trunk/packages/mustang/trunk/debian/changelog 2014-08-13 11:59:30 UTC (rev 17716)
+++ trunk/packages/mustang/trunk/debian/changelog 2014-08-13 12:42:18 UTC (rev 17717)
@@ -4,7 +4,8 @@
* moved debian/upstream to debian/upstream/metadata
* cme fix dpkg-control
* debian/patches/hardening.patch: Propagate hardening options
- TODO: Turn manual test into autopkgtest
+ * Add some test data manually since we can not download anything
+ at build time (autopkgtest time)
-- Andreas Tille <tille at debian.org> Sun, 29 Jun 2014 15:20:23 +0200
Modified: trunk/packages/mustang/trunk/debian/runtest
===================================================================
--- trunk/packages/mustang/trunk/debian/runtest 2014-08-13 11:59:30 UTC (rev 17716)
+++ trunk/packages/mustang/trunk/debian/runtest 2014-08-13 12:42:18 UTC (rev 17717)
@@ -14,16 +14,16 @@
}
# The process will run in this directory:
-tmpdir=/tmp/mustang
-
+pkg=mustang
+if [ "$ADTTMP" = "" ] ; then
+ ADTTMP=`mktemp -d /tmp/${pkg}-test.XXXXXX`
+fi
savedir=$PWD
-rm -rf $tmpdir
-mkdir -p $tmpdir
-cd $tmpdir
-pdb_fetch $entries
+cd $ADTTMP
+# pdb_fetch $entries
for f in $entries; do gzip -dc $f.pdb.gz > $f.pdb ; done
mustang -f /usr/share/doc/mustang/examples/test_zf-CCHH-small
cd $savedir
-echo Results are in $tmpdir/results.html and $tmpdir/results.pdb
+echo Results are in $ADTTMP/results.html and $ADTTMP/results.pdb
Added: trunk/packages/mustang/trunk/debian/testdata/1sp1.pdb
===================================================================
--- trunk/packages/mustang/trunk/debian/testdata/1sp1.pdb (rev 0)
+++ trunk/packages/mustang/trunk/debian/testdata/1sp1.pdb 2014-08-13 12:42:18 UTC (rev 17717)
@@ -0,0 +1,669 @@
+HEADER ZINC FINGER 21-NOV-96 1SP1
+TITLE NMR STRUCTURE OF A ZINC FINGER DOMAIN FROM TRANSCRIPTION
+TITLE 2 FACTOR SP1F3, MINIMIZED AVERAGE STRUCTURE
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: SP1F3;
+COMPND 3 CHAIN: A;
+COMPND 4 FRAGMENT: ZINC FINGER DNA BINDING DOMAIN;
+COMPND 5 SYNONYM: TRANSCRIPTION FACTOR SP1;
+COMPND 6 ENGINEERED: YES;
+COMPND 7 OTHER_DETAILS: DOES NOT BIND DNA SPECIFICALLY AS A SINGLE
+COMPND 8 ZINC FINGER
+SOURCE MOL_ID: 1;
+SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
+SOURCE 3 ORGANISM_COMMON: HUMAN;
+SOURCE 4 ORGANISM_TAXID: 9606;
+SOURCE 5 CELLULAR_LOCATION: NUCLEOPLASM
+KEYWDS ZINC FINGER, TRANSCRIPTION ACTIVATION, SP1
+EXPDTA SOLUTION NMR
+AUTHOR V.A.NARAYAN,R.W.KRIWACKI,J.P.CARADONNA
+REVDAT 2 24-FEB-09 1SP1 1 VERSN
+REVDAT 1 21-APR-97 1SP1 0
+JRNL AUTH V.A.NARAYAN,R.W.KRIWACKI,J.P.CARADONNA
+JRNL TITL STRUCTURES OF ZINC FINGER DOMAINS FROM
+JRNL TITL 2 TRANSCRIPTION FACTOR SP1. INSIGHTS INTO
+JRNL TITL 3 SEQUENCE-SPECIFIC PROTEIN-DNA RECOGNITION.
+JRNL REF J.BIOL.CHEM. V. 272 7801 1997
+JRNL REFN ISSN 0021-9258
+JRNL PMID 9065444
+JRNL DOI 10.1074/JBC.272.12.7801
+REMARK 1
+REMARK 2
+REMARK 2 RESOLUTION. NOT APPLICABLE.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : X-PLOR
+REMARK 3 AUTHORS : BRUNGER
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS: MULTIPLE ROUNDS OF SIMULATED
+REMARK 3 ANNEALING REFINEMENT PROTOCOL OF X-PLOR
+REMARK 4
+REMARK 4 1SP1 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
+REMARK 210
+REMARK 210 EXPERIMENTAL DETAILS
+REMARK 210 EXPERIMENT TYPE : NMR
+REMARK 210 TEMPERATURE (KELVIN) : 278
+REMARK 210 PH : 5.9
+REMARK 210 IONIC STRENGTH : NULL
+REMARK 210 PRESSURE : NULL
+REMARK 210 SAMPLE CONTENTS : NULL
+REMARK 210
+REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, COSY, TOCSY
+REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
+REMARK 210 SPECTROMETER MODEL : AM500
+REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
+REMARK 210
+REMARK 210 STRUCTURE DETERMINATION.
+REMARK 210 SOFTWARE USED : FELIX, XPLOR
+REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
+REMARK 210 ANNEALING
+REMARK 210
+REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
+REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
+REMARK 210 CONFORMERS, SELECTION CRITERIA : MEAN STRUCTURE
+REMARK 210
+REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
+REMARK 210
+REMARK 210 REMARK: NULL
+REMARK 215
+REMARK 215 NMR STUDY
+REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
+REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
+REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
+REMARK 215 THESE RECORDS ARE MEANINGLESS.
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: TORSION ANGLES
+REMARK 500
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
+REMARK 500
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
+REMARK 500
+REMARK 500 M RES CSSEQI PSI PHI
+REMARK 500 LYS A 2 -163.29 53.18
+REMARK 500 ALA A 4 139.84 171.48
+REMARK 500 CYS A 5 100.74 -38.31
+REMARK 500 PRO A 9 80.18 -65.61
+REMARK 500 ASP A 16 -74.30 -73.59
+REMARK 500 LYS A 28 -171.56 43.89
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: PLANAR GROUPS
+REMARK 500
+REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
+REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
+REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
+REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
+REMARK 500 AN RMSD GREATER THAN THIS VALUE
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 M RES CSSEQI RMS TYPE
+REMARK 500 ARG A 11 0.32 SIDE_CHAIN
+REMARK 500 ARG A 14 0.23 SIDE_CHAIN
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 620
+REMARK 620 METAL COORDINATION
+REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
+REMARK 620
+REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
+REMARK 620 ZN A 30 ZN
+REMARK 620 N RES CSSEQI ATOM
+REMARK 620 1 CYS A 5 SG
+REMARK 620 2 CYS A 8 SG 109.9
+REMARK 620 3 HIS A 21 NE2 111.2 110.7
+REMARK 620 4 HIS A 25 NE2 106.9 109.4 108.6
+REMARK 620 N 1 2 3
+REMARK 800
+REMARK 800 SITE
+REMARK 800 SITE_IDENTIFIER: S1
+REMARK 800 EVIDENCE_CODE: UNKNOWN
+REMARK 800 SITE_DESCRIPTION: PROPOSED DNA BINDING RESIDUES.
+REMARK 800 SITE_IDENTIFIER: AC1
+REMARK 800 EVIDENCE_CODE: SOFTWARE
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 30
+DBREF 1SP1 A 1 29 UNP P08047 SP1_HUMAN 595 623
+SEQRES 1 A 29 LYS LYS PHE ALA CYS PRO GLU CYS PRO LYS ARG PHE MET
+SEQRES 2 A 29 ARG SER ASP HIS LEU SER LYS HIS ILE LYS THR HIS GLN
+SEQRES 3 A 29 ASN LYS LYS
+HET ZN A 30 1
+HETNAM ZN ZINC ION
+FORMUL 2 ZN ZN 2+
+HELIX 1 1 ASP A 16 GLN A 26 1 11
+LINK ZN ZN A 30 SG CYS A 5 1555 1555 2.27
+LINK ZN ZN A 30 SG CYS A 8 1555 1555 2.25
+LINK ZN ZN A 30 NE2 HIS A 21 1555 1555 2.03
+LINK ZN ZN A 30 NE2 HIS A 25 1555 1555 2.10
+SITE 1 S1 2 ARG A 14 HIS A 17
+SITE 1 AC1 4 CYS A 5 CYS A 8 HIS A 21 HIS A 25
+CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
+ORIGX1 1.000000 0.000000 0.000000 0.00000
+ORIGX2 0.000000 1.000000 0.000000 0.00000
+ORIGX3 0.000000 0.000000 1.000000 0.00000
+SCALE1 1.000000 0.000000 0.000000 0.00000
+SCALE2 0.000000 1.000000 0.000000 0.00000
+SCALE3 0.000000 0.000000 1.000000 0.00000
+ATOM 1 N LYS A 1 10.796 5.455 -3.846 1.00 3.73 N
+ATOM 2 CA LYS A 1 11.600 4.367 -4.471 1.00 3.24 C
+ATOM 3 C LYS A 1 10.991 3.011 -4.112 1.00 2.50 C
+ATOM 4 O LYS A 1 10.218 2.893 -3.182 1.00 2.93 O
+ATOM 5 CB LYS A 1 13.038 4.434 -3.954 1.00 4.01 C
+ATOM 6 CG LYS A 1 13.947 5.007 -5.043 1.00 4.89 C
+ATOM 7 CD LYS A 1 14.495 6.362 -4.591 1.00 5.64 C
+ATOM 8 CE LYS A 1 14.635 7.287 -5.802 1.00 6.34 C
+ATOM 9 NZ LYS A 1 16.078 7.442 -6.144 1.00 7.07 N
+ATOM 10 H1 LYS A 1 10.024 5.039 -3.287 1.00 4.02 H
+ATOM 11 H2 LYS A 1 11.404 6.022 -3.223 1.00 4.06 H
+ATOM 12 H3 LYS A 1 10.398 6.063 -4.591 1.00 4.01 H
+ATOM 13 HA LYS A 1 11.598 4.490 -5.544 1.00 3.44 H
+ATOM 14 HB2 LYS A 1 13.077 5.069 -3.080 1.00 4.34 H
+ATOM 15 HB3 LYS A 1 13.374 3.442 -3.693 1.00 4.13 H
+ATOM 16 HG2 LYS A 1 14.768 4.327 -5.221 1.00 5.12 H
+ATOM 17 HG3 LYS A 1 13.382 5.135 -5.954 1.00 5.17 H
+ATOM 18 HD2 LYS A 1 13.816 6.804 -3.876 1.00 5.67 H
+ATOM 19 HD3 LYS A 1 15.462 6.224 -4.132 1.00 6.03 H
+ATOM 20 HE2 LYS A 1 14.110 6.861 -6.644 1.00 6.57 H
+ATOM 21 HE3 LYS A 1 14.215 8.254 -5.566 1.00 6.42 H
+ATOM 22 HZ1 LYS A 1 16.623 6.671 -5.710 1.00 7.43 H
+ATOM 23 HZ2 LYS A 1 16.194 7.411 -7.177 1.00 7.28 H
+ATOM 24 HZ3 LYS A 1 16.424 8.353 -5.782 1.00 7.27 H
+ATOM 25 N LYS A 2 11.333 1.984 -4.843 1.00 1.97 N
+ATOM 26 CA LYS A 2 10.772 0.637 -4.542 1.00 1.60 C
+ATOM 27 C LYS A 2 9.245 0.721 -4.490 1.00 1.31 C
+ATOM 28 O LYS A 2 8.650 1.669 -4.962 1.00 1.87 O
+ATOM 29 CB LYS A 2 11.302 0.156 -3.190 1.00 2.05 C
+ATOM 30 CG LYS A 2 12.822 0.322 -3.149 1.00 2.63 C
+ATOM 31 CD LYS A 2 13.386 -0.443 -1.951 1.00 3.34 C
+ATOM 32 CE LYS A 2 14.067 -1.724 -2.436 1.00 4.08 C
+ATOM 33 NZ LYS A 2 14.460 -2.553 -1.262 1.00 4.73 N
+ATOM 34 H LYS A 2 11.958 2.099 -5.589 1.00 2.35 H
+ATOM 35 HA LYS A 2 11.069 -0.058 -5.313 1.00 2.09 H
+ATOM 36 HB2 LYS A 2 10.854 0.741 -2.399 1.00 2.45 H
+ATOM 37 HB3 LYS A 2 11.051 -0.885 -3.055 1.00 2.46 H
+ATOM 38 HG2 LYS A 2 13.251 -0.069 -4.061 1.00 3.00 H
+ATOM 39 HG3 LYS A 2 13.069 1.368 -3.054 1.00 2.91 H
+ATOM 40 HD2 LYS A 2 14.106 0.176 -1.435 1.00 3.54 H
+ATOM 41 HD3 LYS A 2 12.582 -0.699 -1.276 1.00 3.69 H
+ATOM 42 HE2 LYS A 2 13.382 -2.283 -3.057 1.00 4.34 H
+ATOM 43 HE3 LYS A 2 14.947 -1.470 -3.009 1.00 4.40 H
+ATOM 44 HZ1 LYS A 2 14.406 -1.978 -0.398 1.00 5.02 H
+ATOM 45 HZ2 LYS A 2 13.815 -3.365 -1.180 1.00 4.97 H
+ATOM 46 HZ3 LYS A 2 15.434 -2.894 -1.388 1.00 5.05 H
+ATOM 47 N PHE A 3 8.606 -0.263 -3.920 1.00 1.28 N
+ATOM 48 CA PHE A 3 7.118 -0.236 -3.840 1.00 1.10 C
+ATOM 49 C PHE A 3 6.691 0.329 -2.484 1.00 0.97 C
+ATOM 50 O PHE A 3 7.381 0.185 -1.494 1.00 1.45 O
+ATOM 51 CB PHE A 3 6.567 -1.655 -3.998 1.00 1.24 C
+ATOM 52 CG PHE A 3 7.439 -2.626 -3.240 1.00 1.11 C
+ATOM 53 CD1 PHE A 3 7.482 -2.585 -1.841 1.00 1.85 C
+ATOM 54 CD2 PHE A 3 8.205 -3.568 -3.937 1.00 1.63 C
+ATOM 55 CE1 PHE A 3 8.292 -3.486 -1.139 1.00 2.30 C
+ATOM 56 CE2 PHE A 3 9.014 -4.470 -3.235 1.00 2.12 C
+ATOM 57 CZ PHE A 3 9.058 -4.429 -1.836 1.00 2.22 C
+ATOM 58 H PHE A 3 9.104 -1.019 -3.545 1.00 1.87 H
+ATOM 59 HA PHE A 3 6.728 0.391 -4.629 1.00 1.35 H
+ATOM 60 HB2 PHE A 3 5.560 -1.695 -3.608 1.00 1.67 H
+ATOM 61 HB3 PHE A 3 6.558 -1.923 -5.044 1.00 1.78 H
+ATOM 62 HD1 PHE A 3 6.891 -1.858 -1.304 1.00 2.53 H
+ATOM 63 HD2 PHE A 3 8.171 -3.599 -5.016 1.00 2.24 H
+ATOM 64 HE1 PHE A 3 8.325 -3.455 -0.060 1.00 3.11 H
+ATOM 65 HE2 PHE A 3 9.605 -5.196 -3.773 1.00 2.87 H
+ATOM 66 HZ PHE A 3 9.683 -5.124 -1.295 1.00 2.80 H
+ATOM 67 N ALA A 4 5.557 0.973 -2.432 1.00 0.85 N
+ATOM 68 CA ALA A 4 5.083 1.551 -1.143 1.00 0.69 C
+ATOM 69 C ALA A 4 3.853 2.423 -1.402 1.00 0.68 C
+ATOM 70 O ALA A 4 3.790 3.140 -2.380 1.00 0.82 O
+ATOM 71 CB ALA A 4 6.194 2.404 -0.528 1.00 0.79 C
+ATOM 72 H ALA A 4 5.017 1.078 -3.243 1.00 1.25 H
+ATOM 73 HA ALA A 4 4.822 0.752 -0.463 1.00 0.69 H
+ATOM 74 HB1 ALA A 4 6.931 2.633 -1.283 1.00 1.30 H
+ATOM 75 HB2 ALA A 4 5.773 3.322 -0.145 1.00 1.31 H
+ATOM 76 HB3 ALA A 4 6.662 1.859 0.278 1.00 1.26 H
+ATOM 77 N CYS A 5 2.875 2.361 -0.536 1.00 0.59 N
+ATOM 78 CA CYS A 5 1.643 3.178 -0.728 1.00 0.69 C
+ATOM 79 C CYS A 5 1.994 4.559 -1.283 1.00 0.82 C
+ATOM 80 O CYS A 5 2.392 5.435 -0.541 1.00 0.82 O
+ATOM 81 CB CYS A 5 0.941 3.364 0.616 1.00 0.66 C
+ATOM 82 SG CYS A 5 -0.717 4.025 0.340 1.00 0.89 S
+ATOM 83 H CYS A 5 2.946 1.768 0.241 1.00 0.53 H
+ATOM 84 HA CYS A 5 0.976 2.671 -1.408 1.00 0.77 H
+ATOM 85 HB2 CYS A 5 0.873 2.423 1.118 1.00 0.64 H
+ATOM 86 HB3 CYS A 5 1.502 4.050 1.227 1.00 0.63 H
+ATOM 87 N PRO A 6 1.812 4.726 -2.568 1.00 0.97 N
+ATOM 88 CA PRO A 6 2.080 6.014 -3.222 1.00 1.13 C
+ATOM 89 C PRO A 6 1.144 7.072 -2.633 1.00 1.18 C
+ATOM 90 O PRO A 6 1.322 8.258 -2.826 1.00 1.28 O
+ATOM 91 CB PRO A 6 1.769 5.775 -4.706 1.00 1.29 C
+ATOM 92 CG PRO A 6 1.306 4.303 -4.858 1.00 1.21 C
+ATOM 93 CD PRO A 6 1.331 3.659 -3.463 1.00 1.01 C
+ATOM 94 HA PRO A 6 3.112 6.301 -3.097 1.00 1.12 H
+ATOM 95 HB2 PRO A 6 0.983 6.445 -5.028 1.00 1.41 H
+ATOM 96 HB3 PRO A 6 2.656 5.938 -5.299 1.00 1.35 H
+ATOM 97 HG2 PRO A 6 0.303 4.274 -5.260 1.00 1.32 H
+ATOM 98 HG3 PRO A 6 1.979 3.772 -5.514 1.00 1.23 H
+ATOM 99 HD2 PRO A 6 0.337 3.344 -3.177 1.00 1.02 H
+ATOM 100 HD3 PRO A 6 2.013 2.823 -3.445 1.00 0.93 H
+ATOM 101 N GLU A 7 0.142 6.639 -1.910 1.00 1.12 N
+ATOM 102 CA GLU A 7 -0.817 7.599 -1.300 1.00 1.20 C
+ATOM 103 C GLU A 7 -0.202 8.218 -0.046 1.00 1.09 C
+ATOM 104 O GLU A 7 -0.213 9.420 0.127 1.00 1.19 O
+ATOM 105 CB GLU A 7 -2.105 6.862 -0.927 1.00 1.24 C
+ATOM 106 CG GLU A 7 -2.489 5.905 -2.056 1.00 1.78 C
+ATOM 107 CD GLU A 7 -4.006 5.933 -2.255 1.00 2.00 C
+ATOM 108 OE1 GLU A 7 -4.579 7.003 -2.134 1.00 2.41 O
+ATOM 109 OE2 GLU A 7 -4.567 4.885 -2.527 1.00 2.43 O
+ATOM 110 H GLU A 7 0.019 5.678 -1.771 1.00 1.05 H
+ATOM 111 HA GLU A 7 -1.042 8.377 -2.008 1.00 1.34 H
+ATOM 112 HB2 GLU A 7 -1.948 6.302 -0.016 1.00 1.38 H
+ATOM 113 HB3 GLU A 7 -2.899 7.578 -0.778 1.00 1.47 H
+ATOM 114 HG2 GLU A 7 -2.000 6.211 -2.969 1.00 2.22 H
+ATOM 115 HG3 GLU A 7 -2.180 4.903 -1.800 1.00 2.36 H
+ATOM 116 N CYS A 8 0.331 7.416 0.835 1.00 0.93 N
+ATOM 117 CA CYS A 8 0.936 7.993 2.072 1.00 0.86 C
+ATOM 118 C CYS A 8 2.437 7.674 2.116 1.00 0.78 C
+ATOM 119 O CYS A 8 2.849 6.600 1.729 1.00 0.72 O
+ATOM 120 CB CYS A 8 0.244 7.407 3.305 1.00 0.83 C
+ATOM 121 SG CYS A 8 0.580 5.634 3.405 1.00 0.71 S
+ATOM 122 H CYS A 8 0.333 6.442 0.686 1.00 0.87 H
+ATOM 123 HA CYS A 8 0.797 9.063 2.062 1.00 0.95 H
+ATOM 124 HB2 CYS A 8 0.618 7.895 4.193 1.00 0.84 H
+ATOM 125 HB3 CYS A 8 -0.822 7.568 3.230 1.00 0.93 H
+ATOM 126 N PRO A 9 3.210 8.629 2.582 1.00 0.86 N
+ATOM 127 CA PRO A 9 4.676 8.482 2.682 1.00 0.90 C
+ATOM 128 C PRO A 9 5.041 7.396 3.704 1.00 0.83 C
+ATOM 129 O PRO A 9 5.385 7.693 4.831 1.00 0.91 O
+ATOM 130 CB PRO A 9 5.173 9.849 3.173 1.00 1.07 C
+ATOM 131 CG PRO A 9 3.931 10.735 3.442 1.00 1.08 C
+ATOM 132 CD PRO A 9 2.686 9.928 3.043 1.00 0.97 C
+ATOM 133 HA PRO A 9 5.104 8.264 1.717 1.00 0.96 H
+ATOM 134 HB2 PRO A 9 5.742 9.725 4.084 1.00 1.09 H
+ATOM 135 HB3 PRO A 9 5.788 10.310 2.415 1.00 1.19 H
+ATOM 136 HG2 PRO A 9 3.884 10.990 4.491 1.00 1.11 H
+ATOM 137 HG3 PRO A 9 3.986 11.634 2.848 1.00 1.20 H
+ATOM 138 HD2 PRO A 9 2.037 9.794 3.896 1.00 0.95 H
+ATOM 139 HD3 PRO A 9 2.159 10.421 2.240 1.00 1.04 H
+ATOM 140 N LYS A 10 4.976 6.143 3.331 1.00 0.75 N
+ATOM 141 CA LYS A 10 5.327 5.068 4.296 1.00 0.77 C
+ATOM 142 C LYS A 10 6.422 4.188 3.696 1.00 0.88 C
+ATOM 143 O LYS A 10 6.999 4.502 2.674 1.00 1.17 O
+ATOM 144 CB LYS A 10 4.089 4.217 4.587 1.00 0.75 C
+ATOM 145 CG LYS A 10 3.475 4.651 5.920 1.00 1.01 C
+ATOM 146 CD LYS A 10 3.953 3.717 7.033 1.00 1.11 C
+ATOM 147 CE LYS A 10 5.330 4.168 7.524 1.00 1.65 C
+ATOM 148 NZ LYS A 10 5.484 3.820 8.965 1.00 2.32 N
+ATOM 149 H LYS A 10 4.700 5.909 2.423 1.00 0.73 H
+ATOM 150 HA LYS A 10 5.684 5.510 5.214 1.00 0.87 H
+ATOM 151 HB2 LYS A 10 3.367 4.350 3.795 1.00 1.02 H
+ATOM 152 HB3 LYS A 10 4.373 3.177 4.646 1.00 0.83 H
+ATOM 153 HG2 LYS A 10 3.778 5.664 6.143 1.00 1.37 H
+ATOM 154 HG3 LYS A 10 2.398 4.605 5.851 1.00 1.42 H
+ATOM 155 HD2 LYS A 10 3.250 3.746 7.853 1.00 1.42 H
+ATOM 156 HD3 LYS A 10 4.021 2.709 6.653 1.00 1.29 H
+ATOM 157 HE2 LYS A 10 6.098 3.670 6.950 1.00 2.14 H
+ATOM 158 HE3 LYS A 10 5.424 5.237 7.400 1.00 1.89 H
+ATOM 159 HZ1 LYS A 10 5.354 2.796 9.090 1.00 2.67 H
+ATOM 160 HZ2 LYS A 10 6.435 4.092 9.288 1.00 2.68 H
+ATOM 161 HZ3 LYS A 10 4.769 4.328 9.523 1.00 2.79 H
+ATOM 162 N ARG A 11 6.711 3.088 4.326 1.00 0.94 N
+ATOM 163 CA ARG A 11 7.769 2.179 3.801 1.00 1.06 C
+ATOM 164 C ARG A 11 7.351 0.727 4.035 1.00 1.09 C
+ATOM 165 O ARG A 11 6.816 0.384 5.071 1.00 1.63 O
+ATOM 166 CB ARG A 11 9.087 2.454 4.529 1.00 1.26 C
+ATOM 167 CG ARG A 11 9.519 3.901 4.280 1.00 1.86 C
+ATOM 168 CD ARG A 11 10.796 4.195 5.071 1.00 2.20 C
+ATOM 169 NE ARG A 11 10.445 4.642 6.452 1.00 2.97 N
+ATOM 170 CZ ARG A 11 9.406 5.407 6.652 1.00 3.50 C
+ATOM 171 NH1 ARG A 11 9.526 6.704 6.570 1.00 4.03 N
+ATOM 172 NH2 ARG A 11 8.249 4.876 6.938 1.00 4.04 N
+ATOM 173 H ARG A 11 6.231 2.859 5.147 1.00 1.10 H
+ATOM 174 HA ARG A 11 7.899 2.351 2.742 1.00 1.11 H
+ATOM 175 HB2 ARG A 11 8.951 2.295 5.589 1.00 1.58 H
+ATOM 176 HB3 ARG A 11 9.848 1.784 4.159 1.00 1.63 H
+ATOM 177 HG2 ARG A 11 9.708 4.041 3.225 1.00 2.37 H
+ATOM 178 HG3 ARG A 11 8.735 4.571 4.597 1.00 2.32 H
+ATOM 179 HD2 ARG A 11 11.395 3.299 5.130 1.00 2.31 H
+ATOM 180 HD3 ARG A 11 11.358 4.970 4.570 1.00 2.51 H
+ATOM 181 HE ARG A 11 10.997 4.360 7.211 1.00 3.44 H
+ATOM 182 HH11 ARG A 11 10.414 7.111 6.355 1.00 4.10 H
+ATOM 183 HH12 ARG A 11 8.731 7.290 6.724 1.00 4.65 H
+ATOM 184 HH21 ARG A 11 8.157 3.883 7.004 1.00 4.08 H
+ATOM 185 HH22 ARG A 11 7.453 5.463 7.089 1.00 4.69 H
+ATOM 186 N PHE A 12 7.589 -0.132 3.081 1.00 0.85 N
+ATOM 187 CA PHE A 12 7.202 -1.560 3.255 1.00 0.90 C
+ATOM 188 C PHE A 12 8.266 -2.461 2.624 1.00 1.12 C
+ATOM 189 O PHE A 12 9.191 -1.995 1.990 1.00 1.93 O
+ATOM 190 CB PHE A 12 5.855 -1.809 2.576 1.00 0.86 C
+ATOM 191 CG PHE A 12 4.809 -0.903 3.180 1.00 0.69 C
+ATOM 192 CD1 PHE A 12 4.696 0.423 2.744 1.00 1.30 C
+ATOM 193 CD2 PHE A 12 3.951 -1.388 4.175 1.00 1.46 C
+ATOM 194 CE1 PHE A 12 3.726 1.263 3.302 1.00 1.26 C
+ATOM 195 CE2 PHE A 12 2.981 -0.547 4.733 1.00 1.53 C
+ATOM 196 CZ PHE A 12 2.868 0.778 4.297 1.00 0.78 C
+ATOM 197 H PHE A 12 8.021 0.162 2.252 1.00 1.01 H
+ATOM 198 HA PHE A 12 7.121 -1.784 4.308 1.00 0.96 H
+ATOM 199 HB2 PHE A 12 5.941 -1.605 1.519 1.00 0.96 H
+ATOM 200 HB3 PHE A 12 5.564 -2.839 2.721 1.00 1.00 H
+ATOM 201 HD1 PHE A 12 5.358 0.798 1.977 1.00 2.18 H
+ATOM 202 HD2 PHE A 12 4.038 -2.411 4.511 1.00 2.31 H
+ATOM 203 HE1 PHE A 12 3.639 2.285 2.966 1.00 2.10 H
+ATOM 204 HE2 PHE A 12 2.320 -0.922 5.501 1.00 2.43 H
+ATOM 205 HZ PHE A 12 2.120 1.426 4.728 1.00 0.93 H
+ATOM 206 N MET A 13 8.137 -3.748 2.792 1.00 1.11 N
+ATOM 207 CA MET A 13 9.136 -4.683 2.202 1.00 1.25 C
+ATOM 208 C MET A 13 8.406 -5.844 1.526 1.00 1.21 C
+ATOM 209 O MET A 13 8.793 -6.989 1.648 1.00 1.63 O
+ATOM 210 CB MET A 13 10.044 -5.224 3.309 1.00 1.50 C
+ATOM 211 CG MET A 13 10.944 -4.101 3.827 1.00 1.60 C
+ATOM 212 SD MET A 13 12.078 -4.763 5.073 1.00 2.46 S
+ATOM 213 CE MET A 13 13.289 -5.466 3.927 1.00 3.02 C
+ATOM 214 H MET A 13 7.382 -4.101 3.307 1.00 1.59 H
+ATOM 215 HA MET A 13 9.733 -4.158 1.471 1.00 1.30 H
+ATOM 216 HB2 MET A 13 9.437 -5.603 4.119 1.00 1.86 H
+ATOM 217 HB3 MET A 13 10.657 -6.021 2.915 1.00 1.83 H
+ATOM 218 HG2 MET A 13 11.512 -3.689 3.007 1.00 1.85 H
+ATOM 219 HG3 MET A 13 10.335 -3.327 4.269 1.00 1.89 H
+ATOM 220 HE1 MET A 13 12.786 -6.097 3.212 1.00 3.35 H
+ATOM 221 HE2 MET A 13 13.795 -4.666 3.405 1.00 3.38 H
+ATOM 222 HE3 MET A 13 14.008 -6.054 4.481 1.00 3.35 H
+ATOM 223 N ARG A 14 7.350 -5.559 0.815 1.00 1.16 N
+ATOM 224 CA ARG A 14 6.594 -6.646 0.133 1.00 1.09 C
+ATOM 225 C ARG A 14 5.475 -6.034 -0.713 1.00 0.86 C
+ATOM 226 O ARG A 14 5.196 -4.854 -0.630 1.00 1.03 O
+ATOM 227 CB ARG A 14 5.988 -7.581 1.182 1.00 1.22 C
+ATOM 228 CG ARG A 14 6.147 -9.033 0.726 1.00 1.64 C
+ATOM 229 CD ARG A 14 6.170 -9.953 1.948 1.00 2.13 C
+ATOM 230 NE ARG A 14 6.923 -11.200 1.624 1.00 2.57 N
+ATOM 231 CZ ARG A 14 6.829 -11.731 0.435 1.00 3.18 C
+ATOM 232 NH1 ARG A 14 5.657 -11.904 -0.112 1.00 3.58 N
+ATOM 233 NH2 ARG A 14 7.908 -12.089 -0.207 1.00 3.91 N
+ATOM 234 H ARG A 14 7.053 -4.628 0.730 1.00 1.49 H
+ATOM 235 HA ARG A 14 7.263 -7.205 -0.505 1.00 1.23 H
+ATOM 236 HB2 ARG A 14 6.497 -7.442 2.125 1.00 1.42 H
+ATOM 237 HB3 ARG A 14 4.939 -7.356 1.302 1.00 1.42 H
+ATOM 238 HG2 ARG A 14 5.318 -9.301 0.087 1.00 2.10 H
+ATOM 239 HG3 ARG A 14 7.072 -9.139 0.180 1.00 1.91 H
+ATOM 240 HD2 ARG A 14 6.654 -9.447 2.770 1.00 2.41 H
+ATOM 241 HD3 ARG A 14 5.157 -10.205 2.228 1.00 2.60 H
+ATOM 242 HE ARG A 14 7.488 -11.620 2.304 1.00 2.87 H
+ATOM 243 HH11 ARG A 14 4.831 -11.629 0.380 1.00 3.52 H
+ATOM 244 HH12 ARG A 14 5.585 -12.309 -1.023 1.00 4.28 H
+ATOM 245 HH21 ARG A 14 8.806 -11.957 0.212 1.00 4.06 H
+ATOM 246 HH22 ARG A 14 7.836 -12.496 -1.118 1.00 4.58 H
+ATOM 247 N SER A 15 4.831 -6.825 -1.526 1.00 0.72 N
+ATOM 248 CA SER A 15 3.731 -6.285 -2.375 1.00 0.70 C
+ATOM 249 C SER A 15 2.387 -6.800 -1.857 1.00 0.61 C
+ATOM 250 O SER A 15 1.354 -6.203 -2.084 1.00 0.71 O
+ATOM 251 CB SER A 15 3.931 -6.744 -3.819 1.00 0.94 C
+ATOM 252 OG SER A 15 3.632 -8.130 -3.917 1.00 1.38 O
+ATOM 253 H SER A 15 5.070 -7.774 -1.579 1.00 0.86 H
+ATOM 254 HA SER A 15 3.742 -5.205 -2.334 1.00 0.71 H
+ATOM 255 HB2 SER A 15 3.272 -6.192 -4.469 1.00 1.59 H
+ATOM 256 HB3 SER A 15 4.957 -6.564 -4.114 1.00 1.49 H
+ATOM 257 HG SER A 15 2.767 -8.219 -4.323 1.00 1.72 H
+ATOM 258 N ASP A 16 2.392 -7.906 -1.164 1.00 0.58 N
+ATOM 259 CA ASP A 16 1.114 -8.456 -0.633 1.00 0.67 C
+ATOM 260 C ASP A 16 0.645 -7.601 0.546 1.00 0.69 C
+ATOM 261 O ASP A 16 -0.284 -6.827 0.432 1.00 0.79 O
+ATOM 262 CB ASP A 16 1.333 -9.897 -0.166 1.00 0.78 C
+ATOM 263 CG ASP A 16 1.549 -10.800 -1.381 1.00 1.48 C
+ATOM 264 OD1 ASP A 16 2.592 -10.684 -2.004 1.00 2.17 O
+ATOM 265 OD2 ASP A 16 0.668 -11.593 -1.669 1.00 2.12 O
+ATOM 266 H ASP A 16 3.236 -8.373 -0.992 1.00 0.61 H
+ATOM 267 HA ASP A 16 0.364 -8.439 -1.410 1.00 0.77 H
+ATOM 268 HB2 ASP A 16 2.203 -9.939 0.475 1.00 1.10 H
+ATOM 269 HB3 ASP A 16 0.466 -10.234 0.382 1.00 1.16 H
+ATOM 270 N HIS A 17 1.282 -7.731 1.678 1.00 0.73 N
+ATOM 271 CA HIS A 17 0.872 -6.922 2.860 1.00 0.84 C
+ATOM 272 C HIS A 17 0.874 -5.439 2.486 1.00 0.74 C
+ATOM 273 O HIS A 17 0.126 -4.650 3.028 1.00 0.87 O
+ATOM 274 CB HIS A 17 1.857 -7.160 4.008 1.00 0.98 C
+ATOM 275 CG HIS A 17 1.110 -7.639 5.222 1.00 1.47 C
+ATOM 276 ND1 HIS A 17 0.115 -6.884 5.825 1.00 2.16 N
+ATOM 277 CD2 HIS A 17 1.202 -8.794 5.959 1.00 2.26 C
+ATOM 278 CE1 HIS A 17 -0.347 -7.587 6.875 1.00 2.81 C
+ATOM 279 NE2 HIS A 17 0.281 -8.759 7.002 1.00 2.86 N
+ATOM 280 H HIS A 17 2.031 -8.359 1.749 1.00 0.77 H
+ATOM 281 HA HIS A 17 -0.121 -7.214 3.170 1.00 0.97 H
+ATOM 282 HB2 HIS A 17 2.579 -7.907 3.713 1.00 1.32 H
+ATOM 283 HB3 HIS A 17 2.368 -6.238 4.241 1.00 1.20 H
+ATOM 284 HD1 HIS A 17 -0.195 -6.000 5.538 1.00 2.56 H
+ATOM 285 HD2 HIS A 17 1.886 -9.605 5.759 1.00 2.80 H
+ATOM 286 HE1 HIS A 17 -1.131 -7.246 7.535 1.00 3.56 H
+ATOM 287 N LEU A 18 1.710 -5.054 1.561 1.00 0.56 N
+ATOM 288 CA LEU A 18 1.762 -3.622 1.149 1.00 0.53 C
+ATOM 289 C LEU A 18 0.483 -3.268 0.385 1.00 0.64 C
+ATOM 290 O LEU A 18 -0.084 -2.209 0.563 1.00 0.74 O
+ATOM 291 CB LEU A 18 2.987 -3.400 0.253 1.00 0.48 C
+ATOM 292 CG LEU A 18 2.837 -2.095 -0.535 1.00 0.56 C
+ATOM 293 CD1 LEU A 18 2.353 -0.981 0.396 1.00 1.39 C
+ATOM 294 CD2 LEU A 18 4.191 -1.703 -1.131 1.00 1.28 C
+ATOM 295 H LEU A 18 2.305 -5.707 1.136 1.00 0.51 H
+ATOM 296 HA LEU A 18 1.840 -2.999 2.027 1.00 0.58 H
+ATOM 297 HB2 LEU A 18 3.874 -3.347 0.867 1.00 0.53 H
+ATOM 298 HB3 LEU A 18 3.080 -4.225 -0.438 1.00 0.51 H
+ATOM 299 HG LEU A 18 2.119 -2.236 -1.330 1.00 1.21 H
+ATOM 300 HD11 LEU A 18 2.402 -1.320 1.420 1.00 1.89 H
+ATOM 301 HD12 LEU A 18 2.983 -0.112 0.275 1.00 1.89 H
+ATOM 302 HD13 LEU A 18 1.334 -0.723 0.150 1.00 2.00 H
+ATOM 303 HD21 LEU A 18 4.956 -1.788 -0.374 1.00 1.94 H
+ATOM 304 HD22 LEU A 18 4.425 -2.361 -1.955 1.00 1.64 H
+ATOM 305 HD23 LEU A 18 4.146 -0.684 -1.485 1.00 1.94 H
+ATOM 306 N SER A 19 0.024 -4.145 -0.464 1.00 0.75 N
+ATOM 307 CA SER A 19 -1.216 -3.854 -1.236 1.00 0.94 C
+ATOM 308 C SER A 19 -2.415 -3.812 -0.285 1.00 1.06 C
+ATOM 309 O SER A 19 -3.168 -2.859 -0.262 1.00 1.21 O
+ATOM 310 CB SER A 19 -1.433 -4.948 -2.281 1.00 1.03 C
+ATOM 311 OG SER A 19 -2.547 -4.605 -3.095 1.00 1.61 O
+ATOM 312 H SER A 19 0.495 -4.995 -0.594 1.00 0.77 H
+ATOM 313 HA SER A 19 -1.116 -2.899 -1.730 1.00 0.97 H
+ATOM 314 HB2 SER A 19 -0.556 -5.037 -2.900 1.00 1.17 H
+ATOM 315 HB3 SER A 19 -1.616 -5.891 -1.782 1.00 1.52 H
+ATOM 316 HG SER A 19 -2.453 -5.061 -3.935 1.00 2.01 H
+ATOM 317 N LYS A 20 -2.599 -4.838 0.501 1.00 1.05 N
+ATOM 318 CA LYS A 20 -3.749 -4.855 1.448 1.00 1.23 C
+ATOM 319 C LYS A 20 -3.831 -3.509 2.172 1.00 1.19 C
+ATOM 320 O LYS A 20 -4.899 -2.965 2.372 1.00 1.38 O
+ATOM 321 CB LYS A 20 -3.550 -5.975 2.472 1.00 1.28 C
+ATOM 322 CG LYS A 20 -4.608 -7.059 2.258 1.00 1.75 C
+ATOM 323 CD LYS A 20 -4.247 -8.296 3.082 1.00 2.02 C
+ATOM 324 CE LYS A 20 -4.324 -9.541 2.197 1.00 2.70 C
+ATOM 325 NZ LYS A 20 -5.744 -9.796 1.820 1.00 3.23 N
+ATOM 326 H LYS A 20 -1.981 -5.598 0.468 1.00 0.96 H
+ATOM 327 HA LYS A 20 -4.664 -5.025 0.901 1.00 1.38 H
+ATOM 328 HB2 LYS A 20 -2.565 -6.403 2.349 1.00 1.48 H
+ATOM 329 HB3 LYS A 20 -3.646 -5.573 3.469 1.00 1.52 H
+ATOM 330 HG2 LYS A 20 -5.573 -6.686 2.570 1.00 2.25 H
+ATOM 331 HG3 LYS A 20 -4.645 -7.324 1.212 1.00 2.19 H
+ATOM 332 HD2 LYS A 20 -3.244 -8.189 3.470 1.00 2.31 H
+ATOM 333 HD3 LYS A 20 -4.941 -8.396 3.903 1.00 2.35 H
+ATOM 334 HE2 LYS A 20 -3.737 -9.384 1.304 1.00 3.15 H
+ATOM 335 HE3 LYS A 20 -3.937 -10.391 2.738 1.00 3.04 H
+ATOM 336 HZ1 LYS A 20 -6.303 -8.933 1.969 1.00 3.49 H
+ATOM 337 HZ2 LYS A 20 -5.793 -10.070 0.818 1.00 3.75 H
+ATOM 338 HZ3 LYS A 20 -6.125 -10.565 2.409 1.00 3.38 H
+ATOM 339 N HIS A 21 -2.711 -2.968 2.566 1.00 1.01 N
+ATOM 340 CA HIS A 21 -2.724 -1.658 3.275 1.00 0.98 C
+ATOM 341 C HIS A 21 -3.352 -0.594 2.366 1.00 1.04 C
+ATOM 342 O HIS A 21 -4.267 0.106 2.753 1.00 1.15 O
+ATOM 343 CB HIS A 21 -1.282 -1.257 3.633 1.00 0.81 C
+ATOM 344 CG HIS A 21 -1.186 0.240 3.788 1.00 0.79 C
+ATOM 345 ND1 HIS A 21 -1.499 0.883 4.975 1.00 0.88 N
+ATOM 346 CD2 HIS A 21 -0.849 1.232 2.900 1.00 0.77 C
+ATOM 347 CE1 HIS A 21 -1.350 2.204 4.770 1.00 0.88 C
+ATOM 348 NE2 HIS A 21 -0.958 2.471 3.521 1.00 0.82 N
+ATOM 349 H HIS A 21 -1.860 -3.423 2.394 1.00 0.93 H
+ATOM 350 HA HIS A 21 -3.308 -1.745 4.180 1.00 1.09 H
+ATOM 351 HB2 HIS A 21 -0.998 -1.732 4.561 1.00 0.83 H
+ATOM 352 HB3 HIS A 21 -0.615 -1.580 2.848 1.00 0.73 H
+ATOM 353 HD1 HIS A 21 -1.777 0.453 5.811 1.00 0.97 H
+ATOM 354 HD2 HIS A 21 -0.538 1.076 1.878 1.00 0.76 H
+ATOM 355 HE1 HIS A 21 -1.527 2.957 5.523 1.00 0.97 H
+ATOM 356 N ILE A 22 -2.856 -0.460 1.168 1.00 0.99 N
+ATOM 357 CA ILE A 22 -3.413 0.566 0.242 1.00 1.09 C
+ATOM 358 C ILE A 22 -4.887 0.264 -0.039 1.00 1.29 C
+ATOM 359 O ILE A 22 -5.626 1.112 -0.498 1.00 1.41 O
+ATOM 360 CB ILE A 22 -2.631 0.550 -1.073 1.00 1.07 C
+ATOM 361 CG1 ILE A 22 -1.129 0.667 -0.787 1.00 0.90 C
+ATOM 362 CG2 ILE A 22 -3.074 1.728 -1.942 1.00 1.21 C
+ATOM 363 CD1 ILE A 22 -0.344 0.373 -2.066 1.00 1.02 C
+ATOM 364 H ILE A 22 -2.113 -1.029 0.880 1.00 0.91 H
+ATOM 365 HA ILE A 22 -3.328 1.542 0.696 1.00 1.07 H
+ATOM 366 HB ILE A 22 -2.829 -0.373 -1.595 1.00 1.11 H
+ATOM 367 HG12 ILE A 22 -0.903 1.666 -0.448 1.00 0.97 H
+ATOM 368 HG13 ILE A 22 -0.847 -0.043 -0.025 1.00 1.03 H
+ATOM 369 HG21 ILE A 22 -4.140 1.671 -2.108 1.00 1.53 H
+ATOM 370 HG22 ILE A 22 -2.838 2.655 -1.440 1.00 1.72 H
+ATOM 371 HG23 ILE A 22 -2.560 1.691 -2.890 1.00 1.54 H
+ATOM 372 HD11 ILE A 22 -0.928 0.675 -2.923 1.00 1.62 H
+ATOM 373 HD12 ILE A 22 0.585 0.923 -2.052 1.00 1.61 H
+ATOM 374 HD13 ILE A 22 -0.136 -0.685 -2.126 1.00 1.17 H
+ATOM 375 N LYS A 23 -5.320 -0.938 0.227 1.00 1.33 N
+ATOM 376 CA LYS A 23 -6.746 -1.289 -0.031 1.00 1.53 C
+ATOM 377 C LYS A 23 -7.657 -0.472 0.887 1.00 1.63 C
+ATOM 378 O LYS A 23 -8.782 -0.163 0.547 1.00 1.80 O
+ATOM 379 CB LYS A 23 -6.960 -2.781 0.234 1.00 1.56 C
+ATOM 380 CG LYS A 23 -7.695 -3.412 -0.951 1.00 1.84 C
+ATOM 381 CD LYS A 23 -9.201 -3.402 -0.682 1.00 2.62 C
+ATOM 382 CE LYS A 23 -9.812 -4.722 -1.155 1.00 2.94 C
+ATOM 383 NZ LYS A 23 -9.325 -5.832 -0.289 1.00 3.68 N
+ATOM 384 H LYS A 23 -4.707 -1.611 0.591 1.00 1.24 H
+ATOM 385 HA LYS A 23 -6.987 -1.068 -1.056 1.00 1.60 H
+ATOM 386 HB2 LYS A 23 -6.002 -3.264 0.363 1.00 1.55 H
+ATOM 387 HB3 LYS A 23 -7.550 -2.907 1.130 1.00 1.73 H
+ATOM 388 HG2 LYS A 23 -7.485 -2.846 -1.847 1.00 2.10 H
+ATOM 389 HG3 LYS A 23 -7.361 -4.430 -1.081 1.00 2.06 H
+ATOM 390 HD2 LYS A 23 -9.377 -3.282 0.378 1.00 3.14 H
+ATOM 391 HD3 LYS A 23 -9.658 -2.584 -1.218 1.00 3.09 H
+ATOM 392 HE2 LYS A 23 -10.889 -4.663 -1.093 1.00 3.21 H
+ATOM 393 HE3 LYS A 23 -9.520 -4.908 -2.178 1.00 3.08 H
+ATOM 394 HZ1 LYS A 23 -9.366 -5.537 0.708 1.00 4.05 H
+ATOM 395 HZ2 LYS A 23 -9.924 -6.670 -0.428 1.00 3.93 H
+ATOM 396 HZ3 LYS A 23 -8.344 -6.065 -0.543 1.00 4.06 H
+ATOM 397 N THR A 24 -7.181 -0.119 2.046 1.00 1.55 N
+ATOM 398 CA THR A 24 -8.019 0.679 2.986 1.00 1.68 C
+ATOM 399 C THR A 24 -7.968 2.155 2.586 1.00 1.69 C
+ATOM 400 O THR A 24 -8.699 2.975 3.106 1.00 1.81 O
+ATOM 401 CB THR A 24 -7.485 0.517 4.411 1.00 1.62 C
+ATOM 402 OG1 THR A 24 -6.408 1.420 4.619 1.00 1.81 O
+ATOM 403 CG2 THR A 24 -6.996 -0.918 4.615 1.00 1.82 C
+ATOM 404 H THR A 24 -6.273 -0.377 2.298 1.00 1.44 H
+ATOM 405 HA THR A 24 -9.040 0.330 2.942 1.00 1.82 H
+ATOM 406 HB THR A 24 -8.273 0.727 5.118 1.00 1.86 H
+ATOM 407 HG1 THR A 24 -6.020 1.621 3.764 1.00 1.93 H
+ATOM 408 HG21 THR A 24 -7.351 -1.538 3.804 1.00 2.34 H
+ATOM 409 HG22 THR A 24 -5.917 -0.931 4.632 1.00 2.07 H
+ATOM 410 HG23 THR A 24 -7.376 -1.298 5.552 1.00 2.10 H
+ATOM 411 N HIS A 25 -7.111 2.500 1.664 1.00 1.58 N
+ATOM 412 CA HIS A 25 -7.015 3.922 1.229 1.00 1.62 C
+ATOM 413 C HIS A 25 -8.141 4.225 0.239 1.00 1.85 C
+ATOM 414 O HIS A 25 -8.514 5.363 0.036 1.00 2.01 O
+ATOM 415 CB HIS A 25 -5.665 4.157 0.549 1.00 1.48 C
+ATOM 416 CG HIS A 25 -4.675 4.689 1.550 1.00 1.30 C
+ATOM 417 ND1 HIS A 25 -4.949 5.786 2.353 1.00 1.33 N
+ATOM 418 CD2 HIS A 25 -3.402 4.293 1.878 1.00 1.11 C
+ATOM 419 CE1 HIS A 25 -3.862 6.011 3.116 1.00 1.19 C
+ATOM 420 NE2 HIS A 25 -2.890 5.131 2.866 1.00 1.04 N
+ATOM 421 H HIS A 25 -6.532 1.824 1.256 1.00 1.49 H
+ATOM 422 HA HIS A 25 -7.106 4.569 2.088 1.00 1.61 H
+ATOM 423 HB2 HIS A 25 -5.301 3.225 0.144 1.00 1.43 H
+ATOM 424 HB3 HIS A 25 -5.786 4.873 -0.251 1.00 1.59 H
+ATOM 425 HD1 HIS A 25 -5.781 6.302 2.364 1.00 1.46 H
+ATOM 426 HD2 HIS A 25 -2.882 3.450 1.442 1.00 1.05 H
+ATOM 427 HE1 HIS A 25 -3.785 6.809 3.841 1.00 1.21 H
+ATOM 428 N GLN A 26 -8.683 3.213 -0.381 1.00 1.88 N
+ATOM 429 CA GLN A 26 -9.784 3.440 -1.360 1.00 2.11 C
+ATOM 430 C GLN A 26 -11.003 2.611 -0.959 1.00 1.38 C
+ATOM 431 O GLN A 26 -11.412 1.708 -1.661 1.00 2.06 O
+ATOM 432 CB GLN A 26 -9.325 3.013 -2.749 1.00 3.28 C
+ATOM 433 CG GLN A 26 -9.297 4.229 -3.676 1.00 4.24 C
+ATOM 434 CD GLN A 26 -8.043 5.058 -3.395 1.00 5.23 C
+ATOM 435 OE1 GLN A 26 -7.306 4.772 -2.472 1.00 5.80 O
+ATOM 436 NE2 GLN A 26 -7.768 6.081 -4.156 1.00 5.78 N
+ATOM 437 H GLN A 26 -8.366 2.303 -0.203 1.00 1.77 H
+ATOM 438 HA GLN A 26 -10.047 4.487 -1.372 1.00 2.53 H
+ATOM 439 HB2 GLN A 26 -8.336 2.585 -2.681 1.00 3.67 H
+ATOM 440 HB3 GLN A 26 -10.011 2.278 -3.140 1.00 3.48 H
+ATOM 441 HG2 GLN A 26 -9.288 3.897 -4.704 1.00 4.35 H
+ATOM 442 HG3 GLN A 26 -10.174 4.834 -3.501 1.00 4.51 H
+ATOM 443 HE21 GLN A 26 -8.363 6.312 -4.900 1.00 5.64 H
+ATOM 444 HE22 GLN A 26 -6.967 6.619 -3.984 1.00 6.53 H
+ATOM 445 N ASN A 27 -11.582 2.910 0.164 1.00 1.29 N
+ATOM 446 CA ASN A 27 -12.776 2.143 0.619 1.00 2.11 C
+ATOM 447 C ASN A 27 -13.863 2.201 -0.457 1.00 2.31 C
+ATOM 448 O ASN A 27 -14.235 3.261 -0.918 1.00 2.39 O
+ATOM 449 CB ASN A 27 -13.307 2.754 1.917 1.00 3.10 C
+ATOM 450 CG ASN A 27 -14.118 1.705 2.680 1.00 4.04 C
+ATOM 451 OD1 ASN A 27 -14.636 0.775 2.094 1.00 4.56 O
+ATOM 452 ND2 ASN A 27 -14.250 1.816 3.974 1.00 4.72 N
+ATOM 453 H ASN A 27 -11.230 3.641 0.710 1.00 1.66 H
+ATOM 454 HA ASN A 27 -12.496 1.115 0.794 1.00 2.70 H
+ATOM 455 HB2 ASN A 27 -12.478 3.081 2.527 1.00 3.28 H
+ATOM 456 HB3 ASN A 27 -13.940 3.597 1.687 1.00 3.56 H
+ATOM 457 HD21 ASN A 27 -13.832 2.566 4.446 1.00 4.68 H
+ATOM 458 HD22 ASN A 27 -14.767 1.150 4.473 1.00 5.50 H
+ATOM 459 N LYS A 28 -14.371 1.064 -0.859 1.00 3.13 N
+ATOM 460 CA LYS A 28 -15.435 1.033 -1.907 1.00 3.87 C
+ATOM 461 C LYS A 28 -15.078 1.995 -3.044 1.00 4.35 C
+ATOM 462 O LYS A 28 -13.988 2.530 -3.095 1.00 4.69 O
+ATOM 463 CB LYS A 28 -16.782 1.433 -1.293 1.00 4.61 C
+ATOM 464 CG LYS A 28 -16.761 2.913 -0.906 1.00 5.29 C
+ATOM 465 CD LYS A 28 -18.195 3.427 -0.767 1.00 6.12 C
+ATOM 466 CE LYS A 28 -18.237 4.548 0.274 1.00 6.76 C
+ATOM 467 NZ LYS A 28 -19.638 5.033 0.429 1.00 7.40 N
+ATOM 468 H LYS A 28 -14.050 0.224 -0.469 1.00 3.55 H
+ATOM 469 HA LYS A 28 -15.510 0.031 -2.304 1.00 4.08 H
+ATOM 470 HB2 LYS A 28 -17.569 1.263 -2.015 1.00 4.85 H
+ATOM 471 HB3 LYS A 28 -16.967 0.835 -0.413 1.00 4.91 H
+ATOM 472 HG2 LYS A 28 -16.243 3.030 0.036 1.00 5.49 H
+ATOM 473 HG3 LYS A 28 -16.250 3.478 -1.670 1.00 5.43 H
+ATOM 474 HD2 LYS A 28 -18.535 3.806 -1.720 1.00 6.24 H
+ATOM 475 HD3 LYS A 28 -18.839 2.620 -0.450 1.00 6.49 H
+ATOM 476 HE2 LYS A 28 -17.878 4.173 1.221 1.00 6.96 H
+ATOM 477 HE3 LYS A 28 -17.608 5.364 -0.052 1.00 6.90 H
+ATOM 478 HZ1 LYS A 28 -20.296 4.317 0.062 1.00 7.89 H
+ATOM 479 HZ2 LYS A 28 -19.837 5.200 1.436 1.00 7.53 H
+ATOM 480 HZ3 LYS A 28 -19.758 5.920 -0.101 1.00 7.48 H
+ATOM 481 N LYS A 29 -15.991 2.209 -3.957 1.00 4.87 N
+ATOM 482 CA LYS A 29 -15.721 3.130 -5.102 1.00 5.76 C
+ATOM 483 C LYS A 29 -14.275 2.966 -5.575 1.00 6.47 C
+ATOM 484 O LYS A 29 -13.743 3.913 -6.128 1.00 6.56 O
+ATOM 485 CB LYS A 29 -15.955 4.576 -4.661 1.00 6.23 C
+ATOM 486 CG LYS A 29 -14.824 5.020 -3.733 1.00 6.79 C
+ATOM 487 CD LYS A 29 -15.012 6.493 -3.371 1.00 7.46 C
+ATOM 488 CE LYS A 29 -16.220 6.639 -2.444 1.00 8.45 C
+ATOM 489 NZ LYS A 29 -16.695 8.051 -2.467 1.00 9.11 N
+ATOM 490 OXT LYS A 29 -13.724 1.896 -5.373 1.00 7.19 O
+ATOM 491 H LYS A 29 -16.859 1.758 -3.891 1.00 4.93 H
+ATOM 492 HA LYS A 29 -16.391 2.892 -5.915 1.00 5.95 H
+ATOM 493 HB2 LYS A 29 -15.981 5.217 -5.531 1.00 6.23 H
+ATOM 494 HB3 LYS A 29 -16.896 4.644 -4.136 1.00 6.57 H
+ATOM 495 HG2 LYS A 29 -14.841 4.422 -2.833 1.00 6.87 H
+ATOM 496 HG3 LYS A 29 -13.876 4.892 -4.233 1.00 6.99 H
+ATOM 497 HD2 LYS A 29 -14.126 6.857 -2.871 1.00 7.51 H
+ATOM 498 HD3 LYS A 29 -15.180 7.066 -4.270 1.00 7.45 H
+ATOM 499 HE2 LYS A 29 -17.013 5.987 -2.779 1.00 8.61 H
+ATOM 500 HE3 LYS A 29 -15.935 6.372 -1.437 1.00 8.77 H
+ATOM 501 HZ1 LYS A 29 -15.886 8.692 -2.347 1.00 9.23 H
+ATOM 502 HZ2 LYS A 29 -17.161 8.245 -3.378 1.00 9.48 H
+ATOM 503 HZ3 LYS A 29 -17.372 8.203 -1.693 1.00 9.28 H
+TER 504 LYS A 29
+HETATM 505 ZN ZN A 30 -0.998 4.266 2.578 1.00 0.81 ZN
+CONECT 82 505
+CONECT 121 505
+CONECT 348 505
+CONECT 420 505
+CONECT 505 82 121 348 420
+MASTER 107 0 1 1 0 0 2 6 504 1 5 3
+END
Added: trunk/packages/mustang/trunk/debian/testdata/1sp2.pdb
===================================================================
--- trunk/packages/mustang/trunk/debian/testdata/1sp2.pdb (rev 0)
+++ trunk/packages/mustang/trunk/debian/testdata/1sp2.pdb 2014-08-13 12:42:18 UTC (rev 17717)
@@ -0,0 +1,695 @@
+HEADER ZINC FINGER 21-NOV-96 1SP2
+TITLE NMR STRUCTURE OF A ZINC FINGER DOMAIN FROM TRANSCRIPTION
+TITLE 2 FACTOR SP1F2, MINIMIZED AVERAGE STRUCTURE
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: SP1F2;
+COMPND 3 CHAIN: A;
+COMPND 4 FRAGMENT: ZINC FINGER DNA BINDING DOMAIN;
+COMPND 5 SYNONYM: TRANSCRIPTION FACTOR SP1;
+COMPND 6 ENGINEERED: YES;
+COMPND 7 OTHER_DETAILS: DOES NOT BIND DNA SPECIFICALLY AS A SINGLE
+COMPND 8 ZINC FINGER
+SOURCE MOL_ID: 1;
+SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
+SOURCE 3 ORGANISM_COMMON: HUMAN;
+SOURCE 4 ORGANISM_TAXID: 9606;
+SOURCE 5 CELLULAR_LOCATION: NUCLEOPLASM
+KEYWDS ZINC FINGER, TRANSCRIPTION ACTIVATION, SP1
+EXPDTA SOLUTION NMR
+AUTHOR V.A.NARAYAN,R.W.KRIWACKI,J.P.CARADONNA
+REVDAT 2 24-FEB-09 1SP2 1 VERSN
+REVDAT 1 21-APR-97 1SP2 0
+JRNL AUTH V.A.NARAYAN,R.W.KRIWACKI,J.P.CARADONNA
+JRNL TITL STRUCTURES OF ZINC FINGER DOMAINS FROM
+JRNL TITL 2 TRANSCRIPTION FACTOR SP1. INSIGHTS INTO
+JRNL TITL 3 SEQUENCE-SPECIFIC PROTEIN-DNA RECOGNITION.
+JRNL REF J.BIOL.CHEM. V. 272 7801 1997
+JRNL REFN ISSN 0021-9258
+JRNL PMID 9065444
+JRNL DOI 10.1074/JBC.272.12.7801
+REMARK 1
+REMARK 2
+REMARK 2 RESOLUTION. NOT APPLICABLE.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : X-PLOR
+REMARK 3 AUTHORS : BRUNGER
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS: MULTIPLE ROUNDS OF SIMULATED
+REMARK 3 ANNEALING REFINEMENT PROTOCOL OF X-PLOR
+REMARK 4
+REMARK 4 1SP2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
+REMARK 210
+REMARK 210 EXPERIMENTAL DETAILS
+REMARK 210 EXPERIMENT TYPE : NMR
+REMARK 210 TEMPERATURE (KELVIN) : 288
+REMARK 210 PH : 5.9
+REMARK 210 IONIC STRENGTH : NULL
+REMARK 210 PRESSURE : NULL
+REMARK 210 SAMPLE CONTENTS : NULL
+REMARK 210
+REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, COSY, TOCSY
+REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
+REMARK 210 SPECTROMETER MODEL : AM500, GE500
+REMARK 210 SPECTROMETER MANUFACTURER : BRUKER, OMEGA
+REMARK 210
+REMARK 210 STRUCTURE DETERMINATION.
+REMARK 210 SOFTWARE USED : FELIX, XPLOR
+REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
+REMARK 210 ANNEALING
+REMARK 210
+REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
+REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
+REMARK 210 CONFORMERS, SELECTION CRITERIA : MEAN STRUCTURE
+REMARK 210
+REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
+REMARK 210
+REMARK 210 REMARK: NULL
+REMARK 215
+REMARK 215 NMR STUDY
+REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
+REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
+REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
+REMARK 215 THESE RECORDS ARE MEANINGLESS.
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: TORSION ANGLES
+REMARK 500
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
+REMARK 500
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
+REMARK 500
+REMARK 500 M RES CSSEQI PSI PHI
+REMARK 500 CYS A 10 -93.30 -104.24
+REMARK 500 ARG A 16 120.49 179.35
+REMARK 500 GLU A 30 81.38 43.70
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: PLANAR GROUPS
+REMARK 500
+REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
+REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
+REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
+REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
+REMARK 500 AN RMSD GREATER THAN THIS VALUE
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 M RES CSSEQI RMS TYPE
+REMARK 500 ARG A 1 0.20 SIDE_CHAIN
+REMARK 500 ARG A 13 0.25 SIDE_CHAIN
+REMARK 500 ARG A 16 0.30 SIDE_CHAIN
+REMARK 500 ARG A 22 0.31 SIDE_CHAIN
+REMARK 500 ARG A 25 0.32 SIDE_CHAIN
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 620
+REMARK 620 METAL COORDINATION
+REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
+REMARK 620
+REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
+REMARK 620 ZN A 32 ZN
+REMARK 620 N RES CSSEQI ATOM
+REMARK 620 1 CYS A 5 SG
+REMARK 620 2 CYS A 10 SG 111.0
+REMARK 620 3 HIS A 23 NE2 111.5 110.8
+REMARK 620 4 HIS A 27 NE2 107.6 108.2 107.5
+REMARK 620 N 1 2 3
+REMARK 800
+REMARK 800 SITE
+REMARK 800 SITE_IDENTIFIER: S1
+REMARK 800 EVIDENCE_CODE: UNKNOWN
+REMARK 800 SITE_DESCRIPTION: PROPOSED DNA BINDING RESIDUES.
+REMARK 800 SITE_IDENTIFIER: AC1
+REMARK 800 EVIDENCE_CODE: SOFTWARE
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 32
+DBREF 1SP2 A 1 31 UNP P08047 SP1_HUMAN 565 595
+SEQRES 1 A 31 ARG PRO PHE MET CYS THR TRP SER TYR CYS GLY LYS ARG
+SEQRES 2 A 31 PHE THR ARG SER ASP GLU LEU GLN ARG HIS LYS ARG THR
+SEQRES 3 A 31 HIS THR GLY GLU LYS
+HET ZN A 32 1
+HETNAM ZN ZINC ION
+FORMUL 2 ZN ZN 2+
+HELIX 1 1 SER A 17 THR A 26 1 10
+LINK ZN ZN A 32 SG CYS A 5 1555 1555 2.25
+LINK ZN ZN A 32 SG CYS A 10 1555 1555 2.25
+LINK ZN ZN A 32 NE2 HIS A 23 1555 1555 2.03
+LINK ZN ZN A 32 NE2 HIS A 27 1555 1555 2.12
+SITE 1 S1 2 ARG A 16 ARG A 22
+SITE 1 AC1 4 CYS A 5 CYS A 10 HIS A 23 HIS A 27
+CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
+ORIGX1 1.000000 0.000000 0.000000 0.00000
+ORIGX2 0.000000 1.000000 0.000000 0.00000
+ORIGX3 0.000000 0.000000 1.000000 0.00000
+SCALE1 1.000000 0.000000 0.000000 0.00000
+SCALE2 0.000000 1.000000 0.000000 0.00000
+SCALE3 0.000000 0.000000 1.000000 0.00000
+ATOM 1 N ARG A 1 15.460 -0.980 -1.373 1.00 3.05 N
+ATOM 2 CA ARG A 1 14.117 -1.249 -1.960 1.00 2.52 C
+ATOM 3 C ARG A 1 13.038 -0.622 -1.071 1.00 1.97 C
+ATOM 4 O ARG A 1 12.491 -1.279 -0.208 1.00 1.85 O
+ATOM 5 CB ARG A 1 13.893 -2.761 -2.048 1.00 3.07 C
+ATOM 6 CG ARG A 1 14.621 -3.314 -3.275 1.00 3.41 C
+ATOM 7 CD ARG A 1 15.849 -4.108 -2.827 1.00 4.16 C
+ATOM 8 NE ARG A 1 16.871 -4.109 -3.914 1.00 4.55 N
+ATOM 9 CZ ARG A 1 16.498 -4.174 -5.164 1.00 5.37 C
+ATOM 10 NH1 ARG A 1 15.528 -4.974 -5.513 1.00 5.95 N
+ATOM 11 NH2 ARG A 1 17.096 -3.441 -6.063 1.00 5.92 N
+ATOM 12 H1 ARG A 1 15.386 -0.209 -0.679 1.00 3.51 H
+ATOM 13 H2 ARG A 1 15.811 -1.838 -0.902 1.00 3.24 H
+ATOM 14 H3 ARG A 1 16.120 -0.707 -2.127 1.00 3.38 H
+ATOM 15 HA ARG A 1 14.064 -0.819 -2.949 1.00 2.77 H
+ATOM 16 HB2 ARG A 1 14.277 -3.234 -1.156 1.00 3.63 H
+ATOM 17 HB3 ARG A 1 12.836 -2.964 -2.137 1.00 3.29 H
+ATOM 18 HG2 ARG A 1 13.954 -3.961 -3.827 1.00 3.20 H
+ATOM 19 HG3 ARG A 1 14.934 -2.497 -3.907 1.00 3.93 H
+ATOM 20 HD2 ARG A 1 16.269 -3.653 -1.942 1.00 4.57 H
+ATOM 21 HD3 ARG A 1 15.558 -5.125 -2.604 1.00 4.49 H
+ATOM 22 HE ARG A 1 17.824 -4.059 -3.690 1.00 4.45 H
+ATOM 23 HH11 ARG A 1 15.071 -5.536 -4.824 1.00 5.80 H
+ATOM 24 HH12 ARG A 1 15.242 -5.025 -6.470 1.00 6.71 H
+ATOM 25 HH21 ARG A 1 17.839 -2.828 -5.796 1.00 5.78 H
+ATOM 26 HH22 ARG A 1 16.810 -3.492 -7.020 1.00 6.66 H
+ATOM 27 N PRO A 2 12.766 0.636 -1.312 1.00 1.88 N
+ATOM 28 CA PRO A 2 11.755 1.383 -0.542 1.00 1.59 C
+ATOM 29 C PRO A 2 10.375 0.744 -0.722 1.00 1.20 C
+ATOM 30 O PRO A 2 10.025 0.291 -1.794 1.00 1.37 O
+ATOM 31 CB PRO A 2 11.776 2.799 -1.134 1.00 1.93 C
+ATOM 32 CG PRO A 2 12.826 2.818 -2.275 1.00 2.37 C
+ATOM 33 CD PRO A 2 13.443 1.413 -2.366 1.00 2.34 C
+ATOM 34 HA PRO A 2 12.023 1.417 0.501 1.00 1.71 H
+ATOM 35 HB2 PRO A 2 10.799 3.046 -1.527 1.00 1.90 H
+ATOM 36 HB3 PRO A 2 12.057 3.511 -0.373 1.00 2.13 H
+ATOM 37 HG2 PRO A 2 12.345 3.071 -3.210 1.00 2.59 H
+ATOM 38 HG3 PRO A 2 13.597 3.538 -2.052 1.00 2.65 H
+ATOM 39 HD2 PRO A 2 13.249 0.981 -3.338 1.00 2.55 H
+ATOM 40 HD3 PRO A 2 14.504 1.454 -2.175 1.00 2.60 H
+ATOM 41 N PHE A 3 9.589 0.707 0.318 1.00 0.94 N
+ATOM 42 CA PHE A 3 8.233 0.099 0.208 1.00 0.77 C
+ATOM 43 C PHE A 3 7.176 1.147 0.561 1.00 0.72 C
+ATOM 44 O PHE A 3 6.711 1.219 1.682 1.00 1.00 O
+ATOM 45 CB PHE A 3 8.124 -1.082 1.174 1.00 0.87 C
+ATOM 46 CG PHE A 3 9.058 -2.183 0.731 1.00 0.97 C
+ATOM 47 CD1 PHE A 3 8.804 -2.883 -0.454 1.00 1.36 C
+ATOM 48 CD2 PHE A 3 10.179 -2.503 1.507 1.00 1.76 C
+ATOM 49 CE1 PHE A 3 9.670 -3.904 -0.863 1.00 1.52 C
+ATOM 50 CE2 PHE A 3 11.045 -3.524 1.097 1.00 1.92 C
+ATOM 51 CZ PHE A 3 10.790 -4.224 -0.088 1.00 1.42 C
+ATOM 52 H PHE A 3 9.891 1.079 1.174 1.00 1.10 H
+ATOM 53 HA PHE A 3 8.075 -0.246 -0.803 1.00 0.93 H
+ATOM 54 HB2 PHE A 3 8.393 -0.759 2.169 1.00 1.01 H
+ATOM 55 HB3 PHE A 3 7.110 -1.452 1.177 1.00 1.01 H
+ATOM 56 HD1 PHE A 3 7.939 -2.636 -1.052 1.00 2.04 H
+ATOM 57 HD2 PHE A 3 10.375 -1.963 2.421 1.00 2.50 H
+ATOM 58 HE1 PHE A 3 9.473 -4.444 -1.778 1.00 2.21 H
+ATOM 59 HE2 PHE A 3 11.910 -3.771 1.696 1.00 2.73 H
+ATOM 60 HZ PHE A 3 11.459 -5.012 -0.404 1.00 1.64 H
+ATOM 61 N MET A 4 6.794 1.961 -0.384 1.00 0.60 N
+ATOM 62 CA MET A 4 5.768 3.005 -0.100 1.00 0.66 C
+ATOM 63 C MET A 4 4.498 2.705 -0.900 1.00 0.72 C
+ATOM 64 O MET A 4 4.531 2.017 -1.900 1.00 1.32 O
+ATOM 65 CB MET A 4 6.313 4.376 -0.503 1.00 0.82 C
+ATOM 66 CG MET A 4 5.926 5.411 0.555 1.00 1.52 C
+ATOM 67 SD MET A 4 6.348 7.068 -0.038 1.00 2.06 S
+ATOM 68 CE MET A 4 8.123 6.986 0.305 1.00 2.62 C
+ATOM 69 H MET A 4 7.182 1.888 -1.281 1.00 0.69 H
+ATOM 70 HA MET A 4 5.538 3.005 0.955 1.00 0.67 H
+ATOM 71 HB2 MET A 4 7.389 4.327 -0.583 1.00 1.25 H
+ATOM 72 HB3 MET A 4 5.894 4.664 -1.456 1.00 1.45 H
+ATOM 73 HG2 MET A 4 4.863 5.355 0.741 1.00 2.14 H
+ATOM 74 HG3 MET A 4 6.463 5.208 1.470 1.00 2.12 H
+ATOM 75 HE1 MET A 4 8.321 6.161 0.976 1.00 3.20 H
+ATOM 76 HE2 MET A 4 8.662 6.834 -0.616 1.00 2.94 H
+ATOM 77 HE3 MET A 4 8.444 7.913 0.760 1.00 2.86 H
+ATOM 78 N CYS A 5 3.378 3.219 -0.467 1.00 0.56 N
+ATOM 79 CA CYS A 5 2.107 2.964 -1.204 1.00 0.64 C
+ATOM 80 C CYS A 5 1.960 3.988 -2.332 1.00 0.87 C
+ATOM 81 O CYS A 5 2.280 5.149 -2.175 1.00 1.49 O
+ATOM 82 CB CYS A 5 0.925 3.088 -0.240 1.00 0.59 C
+ATOM 83 SG CYS A 5 -0.625 2.920 -1.160 1.00 0.76 S
+ATOM 84 H CYS A 5 3.373 3.772 0.341 1.00 0.91 H
+ATOM 85 HA CYS A 5 2.128 1.969 -1.623 1.00 0.74 H
+ATOM 86 HB2 CYS A 5 0.986 2.312 0.507 1.00 0.58 H
+ATOM 87 HB3 CYS A 5 0.953 4.053 0.242 1.00 0.59 H
+ATOM 88 N THR A 6 1.479 3.566 -3.470 1.00 0.97 N
+ATOM 89 CA THR A 6 1.313 4.514 -4.608 1.00 1.15 C
+ATOM 90 C THR A 6 -0.145 4.973 -4.686 1.00 1.11 C
+ATOM 91 O THR A 6 -0.935 4.435 -5.437 1.00 1.79 O
+ATOM 92 CB THR A 6 1.693 3.813 -5.914 1.00 1.55 C
+ATOM 93 OG1 THR A 6 3.041 3.368 -5.836 1.00 2.11 O
+ATOM 94 CG2 THR A 6 1.543 4.789 -7.081 1.00 2.02 C
+ATOM 95 H THR A 6 1.228 2.624 -3.576 1.00 1.35 H
+ATOM 96 HA THR A 6 1.955 5.370 -4.460 1.00 1.19 H
+ATOM 97 HB THR A 6 1.043 2.967 -6.072 1.00 1.94 H
+ATOM 98 HG1 THR A 6 3.433 3.456 -6.707 1.00 2.50 H
+ATOM 99 HG21 THR A 6 1.001 5.663 -6.751 1.00 2.69 H
+ATOM 100 HG22 THR A 6 2.521 5.084 -7.432 1.00 2.23 H
+ATOM 101 HG23 THR A 6 1.001 4.311 -7.883 1.00 2.35 H
+ATOM 102 N TRP A 7 -0.511 5.965 -3.918 1.00 1.14 N
+ATOM 103 CA TRP A 7 -1.918 6.455 -3.955 1.00 1.04 C
+ATOM 104 C TRP A 7 -1.958 7.920 -3.514 1.00 1.00 C
+ATOM 105 O TRP A 7 -1.060 8.403 -2.854 1.00 1.09 O
+ATOM 106 CB TRP A 7 -2.777 5.610 -3.012 1.00 0.96 C
+ATOM 107 CG TRP A 7 -4.108 5.358 -3.641 1.00 1.03 C
+ATOM 108 CD1 TRP A 7 -5.232 6.067 -3.388 1.00 1.04 C
+ATOM 109 CD2 TRP A 7 -4.475 4.342 -4.618 1.00 1.17 C
+ATOM 110 NE1 TRP A 7 -6.266 5.550 -4.149 1.00 1.15 N
+ATOM 111 CE2 TRP A 7 -5.849 4.485 -4.923 1.00 1.23 C
+ATOM 112 CE3 TRP A 7 -3.755 3.319 -5.263 1.00 1.28 C
+ATOM 113 CZ2 TRP A 7 -6.487 3.645 -5.836 1.00 1.37 C
+ATOM 114 CZ3 TRP A 7 -4.394 2.471 -6.182 1.00 1.44 C
+ATOM 115 CH2 TRP A 7 -5.757 2.634 -6.467 1.00 1.47 C
+ATOM 116 H TRP A 7 0.139 6.388 -3.319 1.00 1.74 H
+ATOM 117 HA TRP A 7 -2.301 6.372 -4.962 1.00 1.17 H
+ATOM 118 HB2 TRP A 7 -2.284 4.668 -2.822 1.00 0.96 H
+ATOM 119 HB3 TRP A 7 -2.915 6.138 -2.081 1.00 0.91 H
+ATOM 120 HD1 TRP A 7 -5.310 6.900 -2.704 1.00 1.00 H
+ATOM 121 HE1 TRP A 7 -7.187 5.884 -4.151 1.00 1.21 H
+ATOM 122 HE3 TRP A 7 -2.705 3.185 -5.050 1.00 1.28 H
+ATOM 123 HZ2 TRP A 7 -7.537 3.774 -6.052 1.00 1.43 H
+ATOM 124 HZ3 TRP A 7 -3.833 1.689 -6.671 1.00 1.55 H
+ATOM 125 HH2 TRP A 7 -6.243 1.978 -7.175 1.00 1.60 H
+ATOM 126 N SER A 8 -2.991 8.631 -3.875 1.00 1.02 N
+ATOM 127 CA SER A 8 -3.085 10.066 -3.479 1.00 1.07 C
+ATOM 128 C SER A 8 -3.712 10.177 -2.088 1.00 0.97 C
+ATOM 129 O SER A 8 -4.617 9.443 -1.742 1.00 0.97 O
+ATOM 130 CB SER A 8 -3.953 10.817 -4.489 1.00 1.27 C
+ATOM 131 OG SER A 8 -5.185 10.127 -4.655 1.00 1.82 O
+ATOM 132 H SER A 8 -3.703 8.224 -4.410 1.00 1.11 H
+ATOM 133 HA SER A 8 -2.096 10.499 -3.463 1.00 1.13 H
+ATOM 134 HB2 SER A 8 -4.150 11.812 -4.128 1.00 1.77 H
+ATOM 135 HB3 SER A 8 -3.432 10.877 -5.436 1.00 1.58 H
+ATOM 136 HG SER A 8 -5.472 10.245 -5.563 1.00 2.18 H
+ATOM 137 N TYR A 9 -3.240 11.095 -1.287 1.00 0.98 N
+ATOM 138 CA TYR A 9 -3.809 11.260 0.080 1.00 0.93 C
+ATOM 139 C TYR A 9 -3.300 10.139 0.990 1.00 0.85 C
+ATOM 140 O TYR A 9 -3.708 10.018 2.128 1.00 0.93 O
+ATOM 141 CB TYR A 9 -5.337 11.205 0.008 1.00 0.95 C
+ATOM 142 CG TYR A 9 -5.917 12.389 0.744 1.00 1.23 C
+ATOM 143 CD1 TYR A 9 -5.522 12.657 2.060 1.00 1.92 C
+ATOM 144 CD2 TYR A 9 -6.850 13.220 0.110 1.00 1.89 C
+ATOM 145 CE1 TYR A 9 -6.058 13.755 2.742 1.00 2.41 C
+ATOM 146 CE2 TYR A 9 -7.386 14.318 0.793 1.00 2.38 C
+ATOM 147 CZ TYR A 9 -6.991 14.586 2.109 1.00 2.41 C
+ATOM 148 OH TYR A 9 -7.519 15.669 2.782 1.00 3.06 O
+ATOM 149 H TYR A 9 -2.512 11.678 -1.588 1.00 1.07 H
+ATOM 150 HA TYR A 9 -3.504 12.214 0.483 1.00 0.99 H
+ATOM 151 HB2 TYR A 9 -5.649 11.234 -1.026 1.00 1.12 H
+ATOM 152 HB3 TYR A 9 -5.687 10.291 0.465 1.00 1.11 H
+ATOM 153 HD1 TYR A 9 -4.803 12.016 2.548 1.00 2.49 H
+ATOM 154 HD2 TYR A 9 -7.155 13.014 -0.905 1.00 2.44 H
+ATOM 155 HE1 TYR A 9 -5.753 13.962 3.757 1.00 3.16 H
+ATOM 156 HE2 TYR A 9 -8.105 14.959 0.305 1.00 3.12 H
+ATOM 157 HH TYR A 9 -7.806 16.313 2.129 1.00 3.25 H
+ATOM 158 N CYS A 10 -2.413 9.317 0.499 1.00 0.80 N
+ATOM 159 CA CYS A 10 -1.882 8.207 1.339 1.00 0.74 C
+ATOM 160 C CYS A 10 -0.466 8.559 1.812 1.00 0.72 C
+ATOM 161 O CYS A 10 -0.286 9.206 2.825 1.00 0.76 O
+ATOM 162 CB CYS A 10 -1.865 6.915 0.510 1.00 0.74 C
+ATOM 163 SG CYS A 10 -0.825 5.669 1.313 1.00 0.71 S
+ATOM 164 H CYS A 10 -2.096 9.429 -0.422 1.00 0.87 H
+ATOM 165 HA CYS A 10 -2.522 8.073 2.198 1.00 0.77 H
+ATOM 166 HB2 CYS A 10 -2.869 6.536 0.428 1.00 0.78 H
+ATOM 167 HB3 CYS A 10 -1.484 7.124 -0.477 1.00 0.76 H
+ATOM 168 N GLY A 11 0.540 8.140 1.093 1.00 0.71 N
+ATOM 169 CA GLY A 11 1.936 8.453 1.509 1.00 0.72 C
+ATOM 170 C GLY A 11 2.284 7.663 2.773 1.00 0.64 C
+ATOM 171 O GLY A 11 2.607 8.227 3.799 1.00 0.74 O
+ATOM 172 H GLY A 11 0.378 7.619 0.281 1.00 0.72 H
+ATOM 173 HA2 GLY A 11 2.617 8.183 0.715 1.00 0.73 H
+ATOM 174 HA3 GLY A 11 2.022 9.509 1.715 1.00 0.81 H
+ATOM 175 N LYS A 12 2.224 6.360 2.707 1.00 0.55 N
+ATOM 176 CA LYS A 12 2.555 5.539 3.906 1.00 0.51 C
+ATOM 177 C LYS A 12 3.723 4.607 3.576 1.00 0.48 C
+ATOM 178 O LYS A 12 3.735 3.949 2.555 1.00 0.57 O
+ATOM 179 CB LYS A 12 1.336 4.708 4.311 1.00 0.52 C
+ATOM 180 CG LYS A 12 1.310 4.549 5.833 1.00 0.85 C
+ATOM 181 CD LYS A 12 -0.014 3.911 6.259 1.00 1.22 C
+ATOM 182 CE LYS A 12 -0.490 4.546 7.567 1.00 1.77 C
+ATOM 183 NZ LYS A 12 -1.431 3.619 8.257 1.00 2.51 N
+ATOM 184 H LYS A 12 1.963 5.922 1.870 1.00 0.59 H
+ATOM 185 HA LYS A 12 2.834 6.190 4.721 1.00 0.58 H
+ATOM 186 HB2 LYS A 12 0.435 5.208 3.984 1.00 0.71 H
+ATOM 187 HB3 LYS A 12 1.394 3.734 3.850 1.00 0.79 H
+ATOM 188 HG2 LYS A 12 2.130 3.918 6.142 1.00 1.55 H
+ATOM 189 HG3 LYS A 12 1.406 5.519 6.297 1.00 1.46 H
+ATOM 190 HD2 LYS A 12 -0.756 4.072 5.489 1.00 1.65 H
+ATOM 191 HD3 LYS A 12 0.127 2.851 6.406 1.00 1.80 H
+ATOM 192 HE2 LYS A 12 0.361 4.736 8.205 1.00 1.98 H
+ATOM 193 HE3 LYS A 12 -0.993 5.477 7.353 1.00 2.33 H
+ATOM 194 HZ1 LYS A 12 -2.206 3.368 7.612 1.00 3.03 H
+ATOM 195 HZ2 LYS A 12 -0.922 2.757 8.541 1.00 2.79 H
+ATOM 196 HZ3 LYS A 12 -1.822 4.086 9.100 1.00 2.90 H
+ATOM 197 N ARG A 13 4.707 4.547 4.431 1.00 0.50 N
+ATOM 198 CA ARG A 13 5.873 3.660 4.163 1.00 0.54 C
+ATOM 199 C ARG A 13 5.733 2.368 4.969 1.00 0.49 C
+ATOM 200 O ARG A 13 4.988 2.299 5.927 1.00 0.59 O
+ATOM 201 CB ARG A 13 7.162 4.376 4.570 1.00 0.71 C
+ATOM 202 CG ARG A 13 7.456 5.503 3.577 1.00 1.30 C
+ATOM 203 CD ARG A 13 8.401 6.518 4.221 1.00 1.70 C
+ATOM 204 NE ARG A 13 9.806 6.201 3.839 1.00 1.96 N
+ATOM 205 CZ ARG A 13 10.747 7.086 4.023 1.00 2.45 C
+ATOM 206 NH1 ARG A 13 10.907 7.635 5.196 1.00 3.27 N
+ATOM 207 NH2 ARG A 13 11.529 7.422 3.034 1.00 2.80 N
+ATOM 208 H ARG A 13 4.679 5.087 5.249 1.00 0.60 H
+ATOM 209 HA ARG A 13 5.910 3.424 3.110 1.00 0.58 H
+ATOM 210 HB2 ARG A 13 7.046 4.791 5.561 1.00 1.41 H
+ATOM 211 HB3 ARG A 13 7.981 3.674 4.566 1.00 1.35 H
+ATOM 212 HG2 ARG A 13 7.918 5.090 2.692 1.00 1.96 H
+ATOM 213 HG3 ARG A 13 6.533 5.994 3.306 1.00 1.93 H
+ATOM 214 HD2 ARG A 13 8.150 7.511 3.879 1.00 2.22 H
+ATOM 215 HD3 ARG A 13 8.300 6.472 5.296 1.00 2.23 H
+ATOM 216 HE ARG A 13 10.022 5.328 3.450 1.00 2.38 H
+ATOM 217 HH11 ARG A 13 10.307 7.377 5.954 1.00 3.49 H
+ATOM 218 HH12 ARG A 13 11.628 8.312 5.337 1.00 3.93 H
+ATOM 219 HH21 ARG A 13 11.407 7.001 2.135 1.00 2.73 H
+ATOM 220 HH22 ARG A 13 12.251 8.100 3.175 1.00 3.51 H
+ATOM 221 N PHE A 14 6.445 1.343 4.589 1.00 0.50 N
+ATOM 222 CA PHE A 14 6.357 0.055 5.332 1.00 0.50 C
+ATOM 223 C PHE A 14 7.730 -0.618 5.345 1.00 0.58 C
+ATOM 224 O PHE A 14 8.635 -0.217 4.640 1.00 0.61 O
+ATOM 225 CB PHE A 14 5.346 -0.865 4.643 1.00 0.52 C
+ATOM 226 CG PHE A 14 4.037 -0.133 4.464 1.00 0.49 C
+ATOM 227 CD1 PHE A 14 3.137 -0.038 5.532 1.00 1.34 C
+ATOM 228 CD2 PHE A 14 3.724 0.450 3.230 1.00 1.26 C
+ATOM 229 CE1 PHE A 14 1.923 0.640 5.366 1.00 1.36 C
+ATOM 230 CE2 PHE A 14 2.510 1.128 3.064 1.00 1.29 C
+ATOM 231 CZ PHE A 14 1.610 1.223 4.132 1.00 0.60 C
+ATOM 232 H PHE A 14 7.040 1.421 3.814 1.00 0.60 H
+ATOM 233 HA PHE A 14 6.039 0.245 6.346 1.00 0.54 H
+ATOM 234 HB2 PHE A 14 5.728 -1.160 3.677 1.00 0.59 H
+ATOM 235 HB3 PHE A 14 5.186 -1.743 5.251 1.00 0.60 H
+ATOM 236 HD1 PHE A 14 3.379 -0.488 6.483 1.00 2.24 H
+ATOM 237 HD2 PHE A 14 4.419 0.377 2.407 1.00 2.14 H
+ATOM 238 HE1 PHE A 14 1.229 0.713 6.190 1.00 2.24 H
+ATOM 239 HE2 PHE A 14 2.268 1.577 2.113 1.00 2.18 H
+ATOM 240 HZ PHE A 14 0.673 1.745 4.004 1.00 0.68 H
+ATOM 241 N THR A 15 7.894 -1.640 6.139 1.00 0.68 N
+ATOM 242 CA THR A 15 9.209 -2.336 6.194 1.00 0.78 C
+ATOM 243 C THR A 15 9.116 -3.658 5.430 1.00 0.73 C
+ATOM 244 O THR A 15 9.894 -4.566 5.644 1.00 0.87 O
+ATOM 245 CB THR A 15 9.579 -2.615 7.653 1.00 0.90 C
+ATOM 246 OG1 THR A 15 9.296 -1.466 8.438 1.00 1.34 O
+ATOM 247 CG2 THR A 15 11.069 -2.947 7.749 1.00 1.70 C
+ATOM 248 H THR A 15 7.151 -1.949 6.699 1.00 0.72 H
+ATOM 249 HA THR A 15 9.966 -1.712 5.743 1.00 0.86 H
+ATOM 250 HB THR A 15 9.004 -3.452 8.017 1.00 1.39 H
+ATOM 251 HG1 THR A 15 9.871 -0.756 8.144 1.00 1.82 H
+ATOM 252 HG21 THR A 15 11.460 -3.136 6.760 1.00 2.14 H
+ATOM 253 HG22 THR A 15 11.595 -2.114 8.191 1.00 2.23 H
+ATOM 254 HG23 THR A 15 11.203 -3.825 8.363 1.00 2.27 H
+ATOM 255 N ARG A 16 8.169 -3.773 4.539 1.00 0.74 N
+ATOM 256 CA ARG A 16 8.026 -5.036 3.762 1.00 0.71 C
+ATOM 257 C ARG A 16 6.837 -4.916 2.803 1.00 0.62 C
+ATOM 258 O ARG A 16 5.715 -4.705 3.219 1.00 0.56 O
+ATOM 259 CB ARG A 16 7.785 -6.201 4.725 1.00 0.76 C
+ATOM 260 CG ARG A 16 7.854 -7.521 3.955 1.00 1.17 C
+ATOM 261 CD ARG A 16 9.181 -8.220 4.257 1.00 1.68 C
+ATOM 262 NE ARG A 16 9.034 -9.684 4.022 1.00 1.96 N
+ATOM 263 CZ ARG A 16 10.094 -10.438 3.919 1.00 2.49 C
+ATOM 264 NH1 ARG A 16 10.807 -10.710 4.977 1.00 3.07 N
+ATOM 265 NH2 ARG A 16 10.439 -10.922 2.757 1.00 2.95 N
+ATOM 266 H ARG A 16 7.551 -3.029 4.381 1.00 0.89 H
+ATOM 267 HA ARG A 16 8.930 -5.216 3.200 1.00 0.79 H
+ATOM 268 HB2 ARG A 16 8.541 -6.192 5.496 1.00 1.02 H
+ATOM 269 HB3 ARG A 16 6.809 -6.100 5.175 1.00 0.87 H
+ATOM 270 HG2 ARG A 16 7.034 -8.157 4.258 1.00 1.43 H
+ATOM 271 HG3 ARG A 16 7.786 -7.324 2.896 1.00 1.35 H
+ATOM 272 HD2 ARG A 16 9.951 -7.826 3.609 1.00 1.98 H
+ATOM 273 HD3 ARG A 16 9.453 -8.047 5.287 1.00 2.26 H
+ATOM 274 HE ARG A 16 8.141 -10.080 3.945 1.00 2.20 H
+ATOM 275 HH11 ARG A 16 10.542 -10.339 5.867 1.00 3.29 H
+ATOM 276 HH12 ARG A 16 11.619 -11.288 4.898 1.00 3.58 H
+ATOM 277 HH21 ARG A 16 9.891 -10.715 1.946 1.00 3.13 H
+ATOM 278 HH22 ARG A 16 11.251 -11.501 2.678 1.00 3.44 H
+ATOM 279 N SER A 17 7.070 -5.048 1.524 1.00 0.67 N
+ATOM 280 CA SER A 17 5.947 -4.941 0.549 1.00 0.65 C
+ATOM 281 C SER A 17 4.761 -5.777 1.038 1.00 0.61 C
+ATOM 282 O SER A 17 3.626 -5.522 0.689 1.00 0.63 O
+ATOM 283 CB SER A 17 6.406 -5.457 -0.815 1.00 0.79 C
+ATOM 284 OG SER A 17 5.696 -4.772 -1.839 1.00 1.66 O
+ATOM 285 H SER A 17 7.981 -5.218 1.203 1.00 0.75 H
+ATOM 286 HA SER A 17 5.645 -3.908 0.461 1.00 0.63 H
+ATOM 287 HB2 SER A 17 7.461 -5.276 -0.934 1.00 1.25 H
+ATOM 288 HB3 SER A 17 6.215 -6.520 -0.880 1.00 1.24 H
+ATOM 289 HG SER A 17 6.189 -4.868 -2.657 1.00 2.06 H
+ATOM 290 N ASP A 18 5.013 -6.774 1.844 1.00 0.63 N
+ATOM 291 CA ASP A 18 3.896 -7.620 2.351 1.00 0.67 C
+ATOM 292 C ASP A 18 2.774 -6.719 2.868 1.00 0.64 C
+ATOM 293 O ASP A 18 1.626 -6.864 2.497 1.00 0.72 O
+ATOM 294 CB ASP A 18 4.404 -8.508 3.489 1.00 0.72 C
+ATOM 295 CG ASP A 18 3.279 -9.433 3.957 1.00 1.18 C
+ATOM 296 OD1 ASP A 18 2.799 -10.208 3.145 1.00 1.89 O
+ATOM 297 OD2 ASP A 18 2.917 -9.351 5.119 1.00 1.74 O
+ATOM 298 H ASP A 18 5.934 -6.966 2.115 1.00 0.67 H
+ATOM 299 HA ASP A 18 3.521 -8.239 1.550 1.00 0.74 H
+ATOM 300 HB2 ASP A 18 5.237 -9.102 3.137 1.00 0.92 H
+ATOM 301 HB3 ASP A 18 4.726 -7.890 4.313 1.00 1.09 H
+ATOM 302 N GLU A 19 3.096 -5.785 3.722 1.00 0.60 N
+ATOM 303 CA GLU A 19 2.048 -4.874 4.260 1.00 0.63 C
+ATOM 304 C GLU A 19 1.462 -4.043 3.117 1.00 0.58 C
+ATOM 305 O GLU A 19 0.305 -3.672 3.134 1.00 0.65 O
+ATOM 306 CB GLU A 19 2.670 -3.940 5.301 1.00 0.66 C
+ATOM 307 CG GLU A 19 1.613 -3.548 6.334 1.00 1.19 C
+ATOM 308 CD GLU A 19 1.975 -4.155 7.691 1.00 1.37 C
+ATOM 309 OE1 GLU A 19 2.761 -5.088 7.709 1.00 1.91 O
+ATOM 310 OE2 GLU A 19 1.461 -3.676 8.688 1.00 1.95 O
+ATOM 311 H GLU A 19 4.028 -5.683 4.008 1.00 0.60 H
+ATOM 312 HA GLU A 19 1.264 -5.457 4.721 1.00 0.73 H
+ATOM 313 HB2 GLU A 19 3.487 -4.446 5.795 1.00 1.13 H
+ATOM 314 HB3 GLU A 19 3.040 -3.051 4.812 1.00 0.86 H
+ATOM 315 HG2 GLU A 19 1.574 -2.471 6.419 1.00 1.77 H
+ATOM 316 HG3 GLU A 19 0.648 -3.919 6.022 1.00 1.92 H
+ATOM 317 N LEU A 20 2.253 -3.749 2.121 1.00 0.53 N
+ATOM 318 CA LEU A 20 1.744 -2.943 0.976 1.00 0.56 C
+ATOM 319 C LEU A 20 0.710 -3.757 0.195 1.00 0.70 C
+ATOM 320 O LEU A 20 -0.113 -3.215 -0.515 1.00 0.79 O
+ATOM 321 CB LEU A 20 2.909 -2.583 0.050 1.00 0.55 C
+ATOM 322 CG LEU A 20 3.384 -1.161 0.352 1.00 0.48 C
+ATOM 323 CD1 LEU A 20 4.466 -0.761 -0.652 1.00 0.56 C
+ATOM 324 CD2 LEU A 20 2.203 -0.194 0.240 1.00 0.56 C
+ATOM 325 H LEU A 20 3.182 -4.058 2.127 1.00 0.53 H
+ATOM 326 HA LEU A 20 1.285 -2.039 1.347 1.00 0.57 H
+ATOM 327 HB2 LEU A 20 3.722 -3.276 0.209 1.00 0.58 H
+ATOM 328 HB3 LEU A 20 2.582 -2.640 -0.978 1.00 0.67 H
+ATOM 329 HG LEU A 20 3.790 -1.123 1.353 1.00 0.45 H
+ATOM 330 HD11 LEU A 20 4.127 -0.981 -1.654 1.00 1.12 H
+ATOM 331 HD12 LEU A 20 4.666 0.297 -0.565 1.00 1.20 H
+ATOM 332 HD13 LEU A 20 5.370 -1.316 -0.448 1.00 1.15 H
+ATOM 333 HD21 LEU A 20 1.499 -0.568 -0.488 1.00 1.13 H
+ATOM 334 HD22 LEU A 20 1.717 -0.107 1.200 1.00 1.11 H
+ATOM 335 HD23 LEU A 20 2.561 0.777 -0.072 1.00 1.20 H
+ATOM 336 N GLN A 21 0.747 -5.056 0.318 1.00 0.77 N
+ATOM 337 CA GLN A 21 -0.232 -5.903 -0.421 1.00 0.93 C
+ATOM 338 C GLN A 21 -1.629 -5.717 0.176 1.00 0.98 C
+ATOM 339 O GLN A 21 -2.560 -5.337 -0.506 1.00 1.08 O
+ATOM 340 CB GLN A 21 0.179 -7.372 -0.309 1.00 1.00 C
+ATOM 341 CG GLN A 21 1.212 -7.697 -1.391 1.00 1.09 C
+ATOM 342 CD GLN A 21 2.436 -8.351 -0.748 1.00 1.15 C
+ATOM 343 OE1 GLN A 21 2.370 -9.476 -0.294 1.00 2.03 O
+ATOM 344 NE2 GLN A 21 3.559 -7.688 -0.689 1.00 1.01 N
+ATOM 345 H GLN A 21 1.420 -5.475 0.894 1.00 0.75 H
+ATOM 346 HA GLN A 21 -0.245 -5.612 -1.461 1.00 0.99 H
+ATOM 347 HB2 GLN A 21 0.609 -7.552 0.665 1.00 0.99 H
+ATOM 348 HB3 GLN A 21 -0.688 -8.000 -0.442 1.00 1.15 H
+ATOM 349 HG2 GLN A 21 0.777 -8.375 -2.111 1.00 1.56 H
+ATOM 350 HG3 GLN A 21 1.512 -6.787 -1.888 1.00 1.51 H
+ATOM 351 HE21 GLN A 21 3.612 -6.780 -1.054 1.00 1.13 H
+ATOM 352 HE22 GLN A 21 4.349 -8.098 -0.278 1.00 1.41 H
+ATOM 353 N ARG A 22 -1.785 -5.984 1.444 1.00 0.95 N
+ATOM 354 CA ARG A 22 -3.123 -5.825 2.081 1.00 1.03 C
+ATOM 355 C ARG A 22 -3.467 -4.337 2.188 1.00 0.99 C
+ATOM 356 O ARG A 22 -4.589 -3.969 2.473 1.00 1.09 O
+ATOM 357 CB ARG A 22 -3.097 -6.443 3.480 1.00 1.05 C
+ATOM 358 CG ARG A 22 -3.988 -7.687 3.508 1.00 1.64 C
+ATOM 359 CD ARG A 22 -4.331 -8.036 4.958 1.00 2.16 C
+ATOM 360 NE ARG A 22 -5.148 -9.284 4.993 1.00 3.03 N
+ATOM 361 CZ ARG A 22 -6.036 -9.514 4.064 1.00 3.79 C
+ATOM 362 NH1 ARG A 22 -5.658 -9.955 2.896 1.00 4.48 N
+ATOM 363 NH2 ARG A 22 -7.301 -9.304 4.304 1.00 4.27 N
+ATOM 364 H ARG A 22 -1.022 -6.291 1.977 1.00 0.89 H
+ATOM 365 HA ARG A 22 -3.869 -6.325 1.481 1.00 1.13 H
+ATOM 366 HB2 ARG A 22 -2.084 -6.719 3.733 1.00 1.55 H
+ATOM 367 HB3 ARG A 22 -3.464 -5.725 4.198 1.00 1.35 H
+ATOM 368 HG2 ARG A 22 -4.897 -7.491 2.958 1.00 2.05 H
+ATOM 369 HG3 ARG A 22 -3.464 -8.515 3.055 1.00 2.27 H
+ATOM 370 HD2 ARG A 22 -3.420 -8.189 5.516 1.00 2.40 H
+ATOM 371 HD3 ARG A 22 -4.891 -7.225 5.399 1.00 2.47 H
+ATOM 372 HE ARG A 22 -5.017 -9.933 5.716 1.00 3.35 H
+ATOM 373 HH11 ARG A 22 -4.689 -10.117 2.712 1.00 4.52 H
+ATOM 374 HH12 ARG A 22 -6.338 -10.132 2.184 1.00 5.17 H
+ATOM 375 HH21 ARG A 22 -7.591 -8.966 5.200 1.00 4.19 H
+ATOM 376 HH22 ARG A 22 -7.981 -9.481 3.593 1.00 4.95 H
+ATOM 377 N HIS A 23 -2.511 -3.479 1.962 1.00 0.87 N
+ATOM 378 CA HIS A 23 -2.784 -2.016 2.053 1.00 0.83 C
+ATOM 379 C HIS A 23 -3.396 -1.523 0.744 1.00 0.89 C
+ATOM 380 O HIS A 23 -4.318 -0.733 0.736 1.00 0.94 O
+ATOM 381 CB HIS A 23 -1.476 -1.264 2.290 1.00 0.71 C
+ATOM 382 CG HIS A 23 -1.764 0.208 2.386 1.00 0.67 C
+ATOM 383 ND1 HIS A 23 -2.408 0.768 3.478 1.00 0.69 N
+ATOM 384 CD2 HIS A 23 -1.514 1.246 1.524 1.00 0.66 C
+ATOM 385 CE1 HIS A 23 -2.526 2.088 3.244 1.00 0.67 C
+ATOM 386 NE2 HIS A 23 -1.997 2.431 2.067 1.00 0.65 N
+ATOM 387 H HIS A 23 -1.612 -3.796 1.734 1.00 0.84 H
+ATOM 388 HA HIS A 23 -3.465 -1.823 2.869 1.00 0.87 H
+ATOM 389 HB2 HIS A 23 -1.019 -1.608 3.206 1.00 0.71 H
+ATOM 390 HB3 HIS A 23 -0.809 -1.443 1.459 1.00 0.71 H
+ATOM 391 HD1 HIS A 23 -2.722 0.290 4.274 1.00 0.74 H
+ATOM 392 HD2 HIS A 23 -1.012 1.157 0.573 1.00 0.69 H
+ATOM 393 HE1 HIS A 23 -2.991 2.784 3.926 1.00 0.71 H
+ATOM 394 N LYS A 24 -2.874 -1.967 -0.364 1.00 0.93 N
+ATOM 395 CA LYS A 24 -3.410 -1.509 -1.672 1.00 1.04 C
+ATOM 396 C LYS A 24 -4.844 -2.015 -1.854 1.00 1.17 C
+ATOM 397 O LYS A 24 -5.582 -1.526 -2.686 1.00 1.26 O
+ATOM 398 CB LYS A 24 -2.527 -2.049 -2.798 1.00 1.09 C
+ATOM 399 CG LYS A 24 -3.181 -1.761 -4.151 1.00 1.68 C
+ATOM 400 CD LYS A 24 -2.108 -1.757 -5.242 1.00 2.28 C
+ATOM 401 CE LYS A 24 -2.711 -1.244 -6.552 1.00 2.78 C
+ATOM 402 NZ LYS A 24 -1.749 -0.316 -7.211 1.00 3.32 N
+ATOM 403 H LYS A 24 -2.120 -2.593 -0.334 1.00 0.90 H
+ATOM 404 HA LYS A 24 -3.402 -0.431 -1.697 1.00 1.01 H
+ATOM 405 HB2 LYS A 24 -1.560 -1.567 -2.755 1.00 1.42 H
+ATOM 406 HB3 LYS A 24 -2.404 -3.114 -2.679 1.00 1.42 H
+ATOM 407 HG2 LYS A 24 -3.913 -2.526 -4.367 1.00 2.22 H
+ATOM 408 HG3 LYS A 24 -3.664 -0.796 -4.120 1.00 2.07 H
+ATOM 409 HD2 LYS A 24 -1.294 -1.112 -4.943 1.00 2.62 H
+ATOM 410 HD3 LYS A 24 -1.738 -2.760 -5.387 1.00 2.76 H
+ATOM 411 HE2 LYS A 24 -2.911 -2.079 -7.207 1.00 3.23 H
+ATOM 412 HE3 LYS A 24 -3.632 -0.720 -6.343 1.00 3.00 H
+ATOM 413 HZ1 LYS A 24 -0.787 -0.708 -7.142 1.00 3.63 H
+ATOM 414 HZ2 LYS A 24 -2.007 -0.202 -8.211 1.00 3.59 H
+ATOM 415 HZ3 LYS A 24 -1.781 0.610 -6.739 1.00 3.68 H
+ATOM 416 N ARG A 25 -5.245 -2.990 -1.085 1.00 1.24 N
+ATOM 417 CA ARG A 25 -6.631 -3.521 -1.220 1.00 1.40 C
+ATOM 418 C ARG A 25 -7.599 -2.619 -0.455 1.00 1.38 C
+ATOM 419 O ARG A 25 -8.796 -2.661 -0.656 1.00 1.47 O
+ATOM 420 CB ARG A 25 -6.694 -4.941 -0.652 1.00 1.52 C
+ATOM 421 CG ARG A 25 -5.684 -5.828 -1.382 1.00 1.88 C
+ATOM 422 CD ARG A 25 -5.816 -7.269 -0.884 1.00 2.49 C
+ATOM 423 NE ARG A 25 -6.844 -7.983 -1.692 1.00 3.10 N
+ATOM 424 CZ ARG A 25 -6.917 -9.285 -1.651 1.00 3.61 C
+ATOM 425 NH1 ARG A 25 -7.601 -9.872 -0.707 1.00 4.22 N
+ATOM 426 NH2 ARG A 25 -6.305 -10.001 -2.555 1.00 3.92 N
+ATOM 427 H ARG A 25 -4.636 -3.372 -0.419 1.00 1.22 H
+ATOM 428 HA ARG A 25 -6.908 -3.536 -2.262 1.00 1.48 H
+ATOM 429 HB2 ARG A 25 -6.458 -4.917 0.402 1.00 1.72 H
+ATOM 430 HB3 ARG A 25 -7.688 -5.341 -0.790 1.00 1.74 H
+ATOM 431 HG2 ARG A 25 -5.878 -5.794 -2.445 1.00 2.25 H
+ATOM 432 HG3 ARG A 25 -4.684 -5.472 -1.186 1.00 2.21 H
+ATOM 433 HD2 ARG A 25 -4.866 -7.773 -0.985 1.00 2.79 H
+ATOM 434 HD3 ARG A 25 -6.113 -7.265 0.154 1.00 2.92 H
+ATOM 435 HE ARG A 25 -7.466 -7.474 -2.254 1.00 3.45 H
+ATOM 436 HH11 ARG A 25 -8.070 -9.323 -0.015 1.00 4.34 H
+ATOM 437 HH12 ARG A 25 -7.657 -10.870 -0.676 1.00 4.78 H
+ATOM 438 HH21 ARG A 25 -5.781 -9.551 -3.278 1.00 3.91 H
+ATOM 439 HH22 ARG A 25 -6.360 -10.999 -2.524 1.00 4.43 H
+ATOM 440 N THR A 26 -7.086 -1.800 0.417 1.00 1.30 N
+ATOM 441 CA THR A 26 -7.970 -0.887 1.194 1.00 1.34 C
+ATOM 442 C THR A 26 -8.058 0.464 0.479 1.00 1.31 C
+ATOM 443 O THR A 26 -8.713 1.378 0.938 1.00 1.42 O
+ATOM 444 CB THR A 26 -7.390 -0.684 2.597 1.00 1.29 C
+ATOM 445 OG1 THR A 26 -7.126 -1.950 3.186 1.00 2.04 O
+ATOM 446 CG2 THR A 26 -8.393 0.083 3.459 1.00 1.90 C
+ATOM 447 H THR A 26 -6.118 -1.783 0.557 1.00 1.25 H
+ATOM 448 HA THR A 26 -8.956 -1.319 1.271 1.00 1.45 H
+ATOM 449 HB THR A 26 -6.473 -0.119 2.530 1.00 1.37 H
+ATOM 450 HG1 THR A 26 -6.757 -2.521 2.509 1.00 2.41 H
+ATOM 451 HG21 THR A 26 -9.312 0.217 2.908 1.00 2.39 H
+ATOM 452 HG22 THR A 26 -8.592 -0.474 4.362 1.00 2.35 H
+ATOM 453 HG23 THR A 26 -7.983 1.049 3.715 1.00 2.34 H
+ATOM 454 N HIS A 27 -7.401 0.596 -0.643 1.00 1.23 N
+ATOM 455 CA HIS A 27 -7.445 1.887 -1.385 1.00 1.26 C
+ATOM 456 C HIS A 27 -8.562 1.839 -2.429 1.00 1.44 C
+ATOM 457 O HIS A 27 -9.198 2.834 -2.716 1.00 1.63 O
+ATOM 458 CB HIS A 27 -6.104 2.116 -2.087 1.00 1.19 C
+ATOM 459 CG HIS A 27 -5.294 3.113 -1.306 1.00 1.04 C
+ATOM 460 ND1 HIS A 27 -5.795 4.354 -0.950 1.00 0.96 N
+ATOM 461 CD2 HIS A 27 -4.016 3.066 -0.804 1.00 0.99 C
+ATOM 462 CE1 HIS A 27 -4.834 5.000 -0.266 1.00 0.88 C
+ATOM 463 NE2 HIS A 27 -3.727 4.260 -0.147 1.00 0.89 N
+ATOM 464 H HIS A 27 -6.877 -0.152 -0.996 1.00 1.20 H
+ATOM 465 HA HIS A 27 -7.632 2.694 -0.693 1.00 1.25 H
+ATOM 466 HB2 HIS A 27 -5.565 1.182 -2.147 1.00 1.23 H
+ATOM 467 HB3 HIS A 27 -6.280 2.496 -3.082 1.00 1.26 H
+ATOM 468 HD1 HIS A 27 -6.689 4.699 -1.159 1.00 0.99 H
+ATOM 469 HD2 HIS A 27 -3.338 2.230 -0.906 1.00 1.06 H
+ATOM 470 HE1 HIS A 27 -4.946 5.994 0.139 1.00 0.86 H
+ATOM 471 N THR A 28 -8.805 0.692 -3.002 1.00 1.46 N
+ATOM 472 CA THR A 28 -9.880 0.588 -4.029 1.00 1.66 C
+ATOM 473 C THR A 28 -10.832 -0.551 -3.663 1.00 1.07 C
+ATOM 474 O THR A 28 -10.962 -1.520 -4.385 1.00 1.71 O
+ATOM 475 CB THR A 28 -9.252 0.310 -5.397 1.00 2.76 C
+ATOM 476 OG1 THR A 28 -8.027 1.022 -5.507 1.00 3.54 O
+ATOM 477 CG2 THR A 28 -10.209 0.761 -6.501 1.00 3.45 C
+ATOM 478 H THR A 28 -8.280 -0.100 -2.759 1.00 1.41 H
+ATOM 479 HA THR A 28 -10.429 1.517 -4.068 1.00 2.17 H
+ATOM 480 HB THR A 28 -9.064 -0.748 -5.499 1.00 3.11 H
+ATOM 481 HG1 THR A 28 -7.576 0.716 -6.297 1.00 4.01 H
+ATOM 482 HG21 THR A 28 -11.187 0.936 -6.080 1.00 3.93 H
+ATOM 483 HG22 THR A 28 -9.839 1.672 -6.947 1.00 3.89 H
+ATOM 484 HG23 THR A 28 -10.274 -0.009 -7.256 1.00 3.60 H
+ATOM 485 N GLY A 29 -11.501 -0.444 -2.548 1.00 1.29 N
+ATOM 486 CA GLY A 29 -12.445 -1.522 -2.141 1.00 2.39 C
+ATOM 487 C GLY A 29 -13.816 -1.264 -2.771 1.00 2.77 C
+ATOM 488 O GLY A 29 -13.926 -1.014 -3.955 1.00 3.44 O
+ATOM 489 H GLY A 29 -11.383 0.346 -1.980 1.00 1.47 H
+ATOM 490 HA2 GLY A 29 -12.066 -2.477 -2.477 1.00 3.02 H
+ATOM 491 HA3 GLY A 29 -12.542 -1.530 -1.066 1.00 2.96 H
+ATOM 492 N GLU A 30 -14.862 -1.319 -1.991 1.00 3.05 N
+ATOM 493 CA GLU A 30 -16.222 -1.075 -2.549 1.00 4.02 C
+ATOM 494 C GLU A 30 -16.370 -1.814 -3.881 1.00 4.26 C
+ATOM 495 O GLU A 30 -16.226 -1.237 -4.941 1.00 4.39 O
+ATOM 496 CB GLU A 30 -16.419 0.426 -2.774 1.00 4.83 C
+ATOM 497 CG GLU A 30 -16.445 1.147 -1.425 1.00 5.56 C
+ATOM 498 CD GLU A 30 -15.148 1.938 -1.244 1.00 6.44 C
+ATOM 499 OE1 GLU A 30 -14.777 2.648 -2.164 1.00 6.78 O
+ATOM 500 OE2 GLU A 30 -14.548 1.819 -0.189 1.00 7.01 O
+ATOM 501 H GLU A 30 -14.753 -1.520 -1.038 1.00 3.04 H
+ATOM 502 HA GLU A 30 -16.966 -1.435 -1.854 1.00 4.48 H
+ATOM 503 HB2 GLU A 30 -15.606 0.810 -3.373 1.00 4.88 H
+ATOM 504 HB3 GLU A 30 -17.354 0.593 -3.287 1.00 5.26 H
+ATOM 505 HG2 GLU A 30 -17.287 1.824 -1.395 1.00 5.71 H
+ATOM 506 HG3 GLU A 30 -16.537 0.422 -0.631 1.00 5.71 H
+ATOM 507 N LYS A 31 -16.659 -3.086 -3.837 1.00 4.85 N
+ATOM 508 CA LYS A 31 -16.817 -3.858 -5.102 1.00 5.58 C
+ATOM 509 C LYS A 31 -18.169 -4.575 -5.095 1.00 6.27 C
+ATOM 510 O LYS A 31 -18.857 -4.491 -4.092 1.00 6.66 O
+ATOM 511 CB LYS A 31 -15.694 -4.891 -5.214 1.00 6.15 C
+ATOM 512 CG LYS A 31 -15.761 -5.849 -4.023 1.00 6.70 C
+ATOM 513 CD LYS A 31 -14.346 -6.293 -3.645 1.00 7.60 C
+ATOM 514 CE LYS A 31 -13.812 -7.257 -4.707 1.00 8.36 C
+ATOM 515 NZ LYS A 31 -12.363 -7.507 -4.466 1.00 8.96 N
+ATOM 516 OXT LYS A 31 -18.492 -5.197 -6.094 1.00 6.71 O
+ATOM 517 H LYS A 31 -16.772 -3.533 -2.972 1.00 5.10 H
+ATOM 518 HA LYS A 31 -16.771 -3.184 -5.944 1.00 5.65 H
+ATOM 519 HB2 LYS A 31 -15.809 -5.449 -6.132 1.00 5.95 H
+ATOM 520 HB3 LYS A 31 -14.739 -4.387 -5.215 1.00 6.72 H
+ATOM 521 HG2 LYS A 31 -16.219 -5.347 -3.183 1.00 6.86 H
+ATOM 522 HG3 LYS A 31 -16.349 -6.715 -4.290 1.00 6.63 H
+ATOM 523 HD2 LYS A 31 -13.702 -5.428 -3.585 1.00 7.61 H
+ATOM 524 HD3 LYS A 31 -14.370 -6.792 -2.688 1.00 7.95 H
+ATOM 525 HE2 LYS A 31 -14.353 -8.190 -4.650 1.00 8.68 H
+ATOM 526 HE3 LYS A 31 -13.945 -6.822 -5.686 1.00 8.42 H
+ATOM 527 HZ1 LYS A 31 -11.939 -6.676 -4.007 1.00 9.08 H
+ATOM 528 HZ2 LYS A 31 -12.251 -8.336 -3.849 1.00 9.27 H
+ATOM 529 HZ3 LYS A 31 -11.887 -7.682 -5.375 1.00 9.17 H
+TER 530 LYS A 31
+HETATM 531 ZN ZN A 32 -1.783 3.781 0.562 1.00 0.72 ZN
+CONECT 83 531
+CONECT 163 531
+CONECT 386 531
+CONECT 463 531
+CONECT 531 83 163 386 463
+MASTER 107 0 1 1 0 0 2 6 530 1 5 3
+END
Added: trunk/packages/mustang/trunk/debian/testdata/3znf.pdb
===================================================================
--- trunk/packages/mustang/trunk/debian/testdata/3znf.pdb (rev 0)
+++ trunk/packages/mustang/trunk/debian/testdata/3znf.pdb 2014-08-13 12:42:18 UTC (rev 17717)
@@ -0,0 +1,706 @@
+HEADER ZINC FINGER DNA BINDING DOMAIN 09-JUL-90 3ZNF
+TITLE HIGH-RESOLUTION THREE-DIMENSIONAL STRUCTURE OF A SINGLE
+TITLE 2 ZINC FINGER FROM A HUMAN ENHANCER BINDING PROTEIN IN
+TITLE 3 SOLUTION
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: ZINC FINGER;
+COMPND 3 CHAIN: A;
+COMPND 4 ENGINEERED: YES
+SOURCE MOL_ID: 1;
+SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
+SOURCE 3 ORGANISM_COMMON: HUMAN;
+SOURCE 4 ORGANISM_TAXID: 9606
+KEYWDS ZINC FINGER DNA BINDING DOMAIN
+EXPDTA SOLUTION NMR
+AUTHOR A.M.GRONENBORN,G.M.CLORE,J.G.OMICHINSKI
+REVDAT 2 24-FEB-09 3ZNF 1 VERSN
+REVDAT 1 15-JAN-92 3ZNF 0
+JRNL AUTH J.G.OMICHINSKI,G.M.CLORE,E.APPELLA,K.SAKAGUCHI,
+JRNL AUTH 2 A.M.GRONENBORN
+JRNL TITL HIGH-RESOLUTION THREE-DIMENSIONAL STRUCTURE OF A
+JRNL TITL 2 SINGLE ZINC FINGER FROM A HUMAN ENHANCER BINDING
+JRNL TITL 3 PROTEIN IN SOLUTION.
+JRNL REF BIOCHEMISTRY V. 29 9324 1990
+JRNL REFN ISSN 0006-2960
+JRNL PMID 2248949
+JRNL DOI 10.1021/BI00492A004
+REMARK 1
+REMARK 2
+REMARK 2 RESOLUTION. NOT APPLICABLE.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : NULL
+REMARK 3 AUTHORS : NULL
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS:
+REMARK 3 THE 3D STRUCTURE OF THE ZINC FINGER IN SOLUTION
+REMARK 3 BY NMR IS BASED ON 487 APPROXIMATE INTERPROTON DISTANCE
+REMARK 3 RESTRAINTS AND 63 TORSION ANGLE RESTRAINTS DERIVED FROM
+REMARK 3 NOE AND COUPLING CONSTANT MEASUREMENTS. THE STRUCTURES
+REMARK 3 ARE CALCULATED USING THE HYBRID METRIC MATRIX DISTANCE
+REMARK 3 GEOMETRY-DYNAMICAL SIMULATED ANNEALING METHOD DESCRIBED
+REMARK 3 BY M. NILGES, G. M. CLORE, AND A. M. GRONENBORN (1988)
+REMARK 3 FEBS LETT 229, 317.
+REMARK 3
+REMARK 3 THIS ENTRY REPRESENTS THE RESTRAINED MINIMIZED AVERAGE
+REMARK 3 STRUCTURE (SA)$R DERIVED BY RESTRAINED LEAST SQUARE
+REMARK 3 REFINEMENT OF THE MEAN STRUCTURE OBTAINED BY AVERAGING THE
+REMARK 3 COORDINATES OF THE FINAL 41 SA STRUCTURES BEST FITTED TO
+REMARK 3 EACH OTHER. THE ENTIRE SET OF 41 MODELS CAN BE FOUND IN
+REMARK 3 PDB ENTRY 4ZNF.
+REMARK 3
+REMARK 3 THE FIELD IN THIS ENTRY THAT OCCUPIES COLUMNS 61 - 66
+REMARK 3 (RESERVED FOR B-VALUES IN X-RAY CRYSTALLOGRAPHIC ENTRIES)
+REMARK 3 GIVES THE AVERAGE RMS DIFFERENCE BETWEEN THE INDIVIDUAL SA
+REMARK 3 STRUCTURES AND THE MEAN STRUCTURE.
+REMARK 4
+REMARK 4 3ZNF COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
+REMARK 210
+REMARK 210 EXPERIMENTAL DETAILS
+REMARK 210 EXPERIMENT TYPE : NMR
+REMARK 210 TEMPERATURE (KELVIN) : NULL
+REMARK 210 PH : NULL
+REMARK 210 IONIC STRENGTH : NULL
+REMARK 210 PRESSURE : NULL
+REMARK 210 SAMPLE CONTENTS : NULL
+REMARK 210
+REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
+REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
+REMARK 210 SPECTROMETER MODEL : NULL
+REMARK 210 SPECTROMETER MANUFACTURER : NULL
+REMARK 210
+REMARK 210 STRUCTURE DETERMINATION.
+REMARK 210 SOFTWARE USED : NULL
+REMARK 210 METHOD USED : NULL
+REMARK 210
+REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
+REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
+REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
+REMARK 210
+REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
+REMARK 210
+REMARK 210 REMARK: NULL
+REMARK 215
+REMARK 215 NMR STUDY
+REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
+REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
+REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
+REMARK 215 THESE RECORDS ARE MEANINGLESS.
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
+REMARK 500
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
+REMARK 500
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
+REMARK 500
+REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
+REMARK 500 HIS A 4 CG HIS A 4 ND1 -0.116
+REMARK 500 HIS A 27 CG HIS A 27 ND1 -0.097
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: TORSION ANGLES
+REMARK 500
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
+REMARK 500
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
+REMARK 500
+REMARK 500 M RES CSSEQI PSI PHI
+REMARK 500 PRO A 2 7.99 -63.19
+REMARK 500 CYS A 5 162.84 -45.11
+REMARK 500 TYR A 7 -76.00 -160.62
+REMARK 500 CYS A 8 -160.70 -59.19
+REMARK 500 PHE A 10 98.43 -67.63
+REMARK 500 SER A 24 175.05 -50.15
+REMARK 500 LYS A 25 29.47 -76.94
+REMARK 500 ALA A 26 -92.79 -46.94
+REMARK 500 HIS A 27 75.19 -176.11
+REMARK 500 SER A 28 47.11 -165.44
+REMARK 500 LYS A 29 39.34 -84.90
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: PLANAR GROUPS
+REMARK 500
+REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
+REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
+REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
+REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
+REMARK 500 AN RMSD GREATER THAN THIS VALUE
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 M RES CSSEQI RMS TYPE
+REMARK 500 ARG A 1 0.30 SIDE_CHAIN
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 620
+REMARK 620 METAL COORDINATION
+REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
+REMARK 620
+REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
+REMARK 620 ZN A 31 ZN
+REMARK 620 N RES CSSEQI ATOM
+REMARK 620 1 HIS A 21 NE2
+REMARK 620 2 HIS A 27 NE2 113.5
+REMARK 620 3 CYS A 5 SG 110.8 111.3
+REMARK 620 4 CYS A 8 SG 110.5 98.4 111.8
+REMARK 620 N 1 2 3
+REMARK 800
+REMARK 800 SITE
+REMARK 800 SITE_IDENTIFIER: AC1
+REMARK 800 EVIDENCE_CODE: SOFTWARE
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 31
+REMARK 900
+REMARK 900 RELATED ENTRIES
+REMARK 900 RELATED ID: 4ZNF RELATED DB: PDB
+DBREF 3ZNF A 1 30 UNP P15822 ZEP1_HUMAN 2113 2142
+SEQADV 3ZNF SER A 6 UNP P15822 THR 2118 CONFLICT
+SEQRES 1 A 30 ARG PRO TYR HIS CYS SER TYR CYS ASN PHE SER PHE LYS
+SEQRES 2 A 30 THR LYS GLY ASN LEU THR LYS HIS MET LYS SER LYS ALA
+SEQRES 3 A 30 HIS SER LYS LYS
+HET ZN A 31 1
+HETNAM ZN ZINC ION
+FORMUL 2 ZN ZN 2+
+HELIX 1 1 THR A 14 SER A 24 1 11
+LINK ZN ZN A 31 NE2 HIS A 21 1555 1555 2.00
+LINK ZN ZN A 31 NE2 HIS A 27 1555 1555 2.02
+LINK ZN ZN A 31 SG CYS A 5 1555 1555 2.30
+LINK ZN ZN A 31 SG CYS A 8 1555 1555 2.30
+SITE 1 AC1 4 CYS A 5 CYS A 8 HIS A 21 HIS A 27
+CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
+ORIGX1 1.000000 0.000000 0.000000 0.00000
+ORIGX2 0.000000 1.000000 0.000000 0.00000
+ORIGX3 0.000000 0.000000 1.000000 0.00000
+SCALE1 1.000000 0.000000 0.000000 0.00000
+SCALE2 0.000000 1.000000 0.000000 0.00000
+SCALE3 0.000000 0.000000 1.000000 0.00000
+ATOM 1 N ARG A 1 8.720 7.498 -2.122 1.00 1.06 N
+ATOM 2 CA ARG A 1 9.087 6.276 -2.892 1.00 0.36 C
+ATOM 3 C ARG A 1 7.960 5.964 -3.907 1.00 0.32 C
+ATOM 4 O ARG A 1 6.837 6.391 -3.727 1.00 0.41 O
+ATOM 5 CB ARG A 1 9.251 5.082 -1.939 1.00 0.69 C
+ATOM 6 CG ARG A 1 10.726 4.934 -1.543 1.00 0.88 C
+ATOM 7 CD ARG A 1 11.160 6.168 -0.749 1.00 0.66 C
+ATOM 8 NE ARG A 1 12.590 6.016 -0.359 1.00 0.92 N
+ATOM 9 CZ ARG A 1 12.967 6.355 0.843 1.00 0.73 C
+ATOM 10 NH1 ARG A 1 12.632 5.592 1.848 1.00 1.15 N
+ATOM 11 NH2 ARG A 1 13.666 7.447 1.002 1.00 1.64 N
+ATOM 12 H1 ARG A 1 7.947 7.995 -2.609 1.00 1.70 H
+ATOM 13 H2 ARG A 1 8.410 7.225 -1.167 1.00 1.84 H
+ATOM 14 H3 ARG A 1 9.546 8.126 -2.052 1.00 0.73 H
+ATOM 15 HA ARG A 1 10.007 6.461 -3.404 1.00 0.57 H
+ATOM 16 HB2 ARG A 1 8.657 5.248 -1.054 1.00 0.97 H
+ATOM 17 HB3 ARG A 1 8.912 4.179 -2.424 1.00 0.93 H
+ATOM 18 HG2 ARG A 1 10.848 4.051 -0.933 1.00 1.22 H
+ATOM 19 HG3 ARG A 1 11.337 4.836 -2.429 1.00 1.71 H
+ATOM 20 HD2 ARG A 1 11.046 7.054 -1.355 1.00 1.76 H
+ATOM 21 HD3 ARG A 1 10.555 6.263 0.141 1.00 0.92 H
+ATOM 22 HE ARG A 1 13.243 5.665 -1.001 1.00 1.70 H
+ATOM 23 HH11 ARG A 1 12.096 4.763 1.689 1.00 1.70 H
+ATOM 24 HH12 ARG A 1 12.912 5.837 2.776 1.00 1.59 H
+ATOM 25 HH21 ARG A 1 13.904 8.007 0.209 1.00 2.38 H
+ATOM 26 HH22 ARG A 1 13.963 7.722 1.917 1.00 1.86 H
+ATOM 27 N PRO A 2 8.280 5.230 -4.970 1.00 0.24 N
+ATOM 28 CA PRO A 2 7.270 4.868 -5.977 1.00 0.27 C
+ATOM 29 C PRO A 2 6.164 3.984 -5.369 1.00 0.27 C
+ATOM 30 O PRO A 2 5.327 3.469 -6.084 1.00 0.32 O
+ATOM 31 CB PRO A 2 8.032 4.080 -7.049 1.00 0.26 C
+ATOM 32 CG PRO A 2 9.498 3.910 -6.548 1.00 0.25 C
+ATOM 33 CD PRO A 2 9.646 4.746 -5.265 1.00 0.16 C
+ATOM 34 HA PRO A 2 6.844 5.751 -6.416 1.00 0.33 H
+ATOM 35 HB2 PRO A 2 7.576 3.110 -7.190 1.00 0.28 H
+ATOM 36 HB3 PRO A 2 8.022 4.622 -7.983 1.00 0.28 H
+ATOM 37 HG2 PRO A 2 9.696 2.870 -6.336 1.00 0.33 H
+ATOM 38 HG3 PRO A 2 10.188 4.264 -7.300 1.00 0.30 H
+ATOM 39 HD2 PRO A 2 10.015 4.139 -4.456 1.00 0.16 H
+ATOM 40 HD3 PRO A 2 10.308 5.578 -5.446 1.00 0.21 H
+ATOM 41 N TYR A 3 6.186 3.826 -4.065 1.00 0.20 N
+ATOM 42 CA TYR A 3 5.144 2.968 -3.410 1.00 0.20 C
+ATOM 43 C TYR A 3 4.625 3.617 -2.122 1.00 0.16 C
+ATOM 44 O TYR A 3 5.112 3.332 -1.049 1.00 0.25 O
+ATOM 45 CB TYR A 3 5.762 1.615 -3.072 1.00 0.20 C
+ATOM 46 CG TYR A 3 6.078 0.872 -4.365 1.00 0.24 C
+ATOM 47 CD1 TYR A 3 5.073 0.249 -5.075 1.00 0.22 C
+ATOM 48 CD2 TYR A 3 7.370 0.814 -4.841 1.00 0.30 C
+ATOM 49 CE1 TYR A 3 5.358 -0.424 -6.246 1.00 0.25 C
+ATOM 50 CE2 TYR A 3 7.657 0.143 -6.011 1.00 0.33 C
+ATOM 51 CZ TYR A 3 6.652 -0.482 -6.723 1.00 0.30 C
+ATOM 52 OH TYR A 3 6.938 -1.154 -7.895 1.00 0.33 O
+ATOM 53 H TYR A 3 6.879 4.257 -3.526 1.00 0.16 H
+ATOM 54 HA TYR A 3 4.322 2.820 -4.087 1.00 0.23 H
+ATOM 55 HB2 TYR A 3 6.674 1.757 -2.512 1.00 0.19 H
+ATOM 56 HB3 TYR A 3 5.070 1.030 -2.486 1.00 0.21 H
+ATOM 57 HD1 TYR A 3 4.054 0.285 -4.709 1.00 0.21 H
+ATOM 58 HD2 TYR A 3 8.165 1.301 -4.295 1.00 0.33 H
+ATOM 59 HE1 TYR A 3 4.562 -0.903 -6.794 1.00 0.24 H
+ATOM 60 HE2 TYR A 3 8.674 0.104 -6.371 1.00 0.39 H
+ATOM 61 HH TYR A 3 6.196 -1.039 -8.491 1.00 0.90 H
+ATOM 62 N HIS A 4 3.644 4.475 -2.263 1.00 0.04 N
+ATOM 63 CA HIS A 4 3.054 5.150 -1.060 1.00 0.04 C
+ATOM 64 C HIS A 4 1.563 4.809 -0.954 1.00 0.08 C
+ATOM 65 O HIS A 4 0.840 4.891 -1.926 1.00 0.17 O
+ATOM 66 CB HIS A 4 3.218 6.663 -1.197 1.00 0.06 C
+ATOM 67 CG HIS A 4 4.593 7.076 -0.670 1.00 0.09 C
+ATOM 68 ND1 HIS A 4 4.796 8.001 0.151 1.00 0.19 N
+ATOM 69 CD2 HIS A 4 5.842 6.563 -0.956 1.00 0.14 C
+ATOM 70 CE1 HIS A 4 6.033 8.124 0.411 1.00 0.19 C
+ATOM 71 NE2 HIS A 4 6.779 7.246 -0.254 1.00 0.14 N
+ATOM 72 H HIS A 4 3.297 4.677 -3.157 1.00 0.05 H
+ATOM 73 HA HIS A 4 3.560 4.816 -0.171 1.00 0.04 H
+ATOM 74 HB2 HIS A 4 3.136 6.945 -2.236 1.00 0.05 H
+ATOM 75 HB3 HIS A 4 2.452 7.168 -0.629 1.00 0.10 H
+ATOM 76 HD1 HIS A 4 4.091 8.558 0.543 1.00 0.29 H
+ATOM 77 HD2 HIS A 4 6.040 5.741 -1.625 1.00 0.24 H
+ATOM 78 HE1 HIS A 4 6.434 8.852 1.098 1.00 0.28 H
+ATOM 79 N CYS A 5 1.132 4.434 0.221 1.00 0.05 N
+ATOM 80 CA CYS A 5 -0.319 4.082 0.382 1.00 0.06 C
+ATOM 81 C CYS A 5 -1.230 5.113 -0.302 1.00 0.09 C
+ATOM 82 O CYS A 5 -0.817 6.213 -0.613 1.00 0.10 O
+ATOM 83 CB CYS A 5 -0.690 4.026 1.864 1.00 0.06 C
+ATOM 84 SG CYS A 5 -2.456 4.251 2.244 1.00 0.12 S
+ATOM 85 H CYS A 5 1.754 4.380 0.990 1.00 0.10 H
+ATOM 86 HA CYS A 5 -0.495 3.115 -0.057 1.00 0.05 H
+ATOM 87 HB2 CYS A 5 -0.375 3.068 2.254 1.00 0.04 H
+ATOM 88 HB3 CYS A 5 -0.138 4.795 2.385 1.00 0.08 H
+ATOM 89 N SER A 6 -2.460 4.714 -0.516 1.00 0.11 N
+ATOM 90 CA SER A 6 -3.455 5.635 -1.149 1.00 0.15 C
+ATOM 91 C SER A 6 -4.189 6.402 -0.046 1.00 0.11 C
+ATOM 92 O SER A 6 -5.261 6.936 -0.251 1.00 0.12 O
+ATOM 93 CB SER A 6 -4.459 4.798 -1.946 1.00 0.17 C
+ATOM 94 OG SER A 6 -3.788 4.521 -3.166 1.00 0.27 O
+ATOM 95 H SER A 6 -2.729 3.807 -0.260 1.00 0.12 H
+ATOM 96 HA SER A 6 -2.957 6.322 -1.801 1.00 0.22 H
+ATOM 97 HB2 SER A 6 -4.683 3.877 -1.428 1.00 0.15 H
+ATOM 98 HB3 SER A 6 -5.365 5.354 -2.132 1.00 0.18 H
+ATOM 99 HG SER A 6 -3.562 3.588 -3.175 1.00 0.63 H
+ATOM 100 N TYR A 7 -3.572 6.438 1.097 1.00 0.12 N
+ATOM 101 CA TYR A 7 -4.183 7.116 2.276 1.00 0.11 C
+ATOM 102 C TYR A 7 -3.089 7.427 3.295 1.00 0.12 C
+ATOM 103 O TYR A 7 -2.658 8.556 3.426 1.00 0.15 O
+ATOM 104 CB TYR A 7 -5.224 6.183 2.905 1.00 0.08 C
+ATOM 105 CG TYR A 7 -6.382 5.983 1.922 1.00 0.11 C
+ATOM 106 CD1 TYR A 7 -7.458 6.846 1.919 1.00 0.14 C
+ATOM 107 CD2 TYR A 7 -6.361 4.935 1.024 1.00 0.18 C
+ATOM 108 CE1 TYR A 7 -8.497 6.663 1.030 1.00 0.21 C
+ATOM 109 CE2 TYR A 7 -7.396 4.754 0.135 1.00 0.24 C
+ATOM 110 CZ TYR A 7 -8.474 5.616 0.130 1.00 0.26 C
+ATOM 111 OH TYR A 7 -9.512 5.434 -0.760 1.00 0.33 O
+ATOM 112 H TYR A 7 -2.687 6.034 1.179 1.00 0.15 H
+ATOM 113 HA TYR A 7 -4.652 8.022 1.971 1.00 0.13 H
+ATOM 114 HB2 TYR A 7 -4.776 5.230 3.121 1.00 0.12 H
+ATOM 115 HB3 TYR A 7 -5.599 6.614 3.819 1.00 0.09 H
+ATOM 116 HD1 TYR A 7 -7.488 7.670 2.617 1.00 0.14 H
+ATOM 117 HD2 TYR A 7 -5.526 4.250 1.020 1.00 0.20 H
+ATOM 118 HE1 TYR A 7 -9.335 7.345 1.038 1.00 0.25 H
+ATOM 119 HE2 TYR A 7 -7.351 3.946 -0.577 1.00 0.30 H
+ATOM 120 HH TYR A 7 -9.847 6.300 -1.007 1.00 0.43 H
+ATOM 121 N CYS A 8 -2.660 6.415 3.995 1.00 0.10 N
+ATOM 122 CA CYS A 8 -1.569 6.633 4.995 1.00 0.11 C
+ATOM 123 C CYS A 8 -0.344 7.174 4.292 1.00 0.11 C
+ATOM 124 O CYS A 8 -0.415 7.695 3.196 1.00 0.17 O
+ATOM 125 CB CYS A 8 -1.134 5.307 5.644 1.00 0.12 C
+ATOM 126 SG CYS A 8 -2.370 4.064 6.046 1.00 0.08 S
+ATOM 127 H CYS A 8 -3.053 5.532 3.869 1.00 0.09 H
+ATOM 128 HA CYS A 8 -1.893 7.322 5.756 1.00 0.11 H
+ATOM 129 HB2 CYS A 8 -0.417 4.840 4.983 1.00 0.17 H
+ATOM 130 HB3 CYS A 8 -0.613 5.545 6.560 1.00 0.43 H
+ATOM 131 N ASN A 9 0.756 7.031 4.959 1.00 0.04 N
+ATOM 132 CA ASN A 9 2.046 7.443 4.373 1.00 0.03 C
+ATOM 133 C ASN A 9 2.977 6.240 4.449 1.00 0.05 C
+ATOM 134 O ASN A 9 4.184 6.371 4.439 1.00 0.08 O
+ATOM 135 CB ASN A 9 2.635 8.605 5.163 1.00 0.02 C
+ATOM 136 CG ASN A 9 3.850 9.145 4.410 1.00 0.05 C
+ATOM 137 OD1 ASN A 9 4.490 10.088 4.832 1.00 0.11 O
+ATOM 138 ND2 ASN A 9 4.201 8.573 3.287 1.00 0.04 N
+ATOM 139 H ASN A 9 0.731 6.652 5.864 1.00 0.05 H
+ATOM 140 HA ASN A 9 1.909 7.729 3.344 1.00 0.06 H
+ATOM 141 HB2 ASN A 9 1.900 9.390 5.267 1.00 0.05 H
+ATOM 142 HB3 ASN A 9 2.940 8.268 6.143 1.00 0.04 H
+ATOM 143 HD21 ASN A 9 3.685 7.809 2.941 1.00 0.05 H
+ATOM 144 HD22 ASN A 9 4.977 8.906 2.790 1.00 0.07 H
+ATOM 145 N PHE A 10 2.370 5.077 4.527 1.00 0.05 N
+ATOM 146 CA PHE A 10 3.168 3.836 4.622 1.00 0.10 C
+ATOM 147 C PHE A 10 3.907 3.619 3.312 1.00 0.14 C
+ATOM 148 O PHE A 10 3.350 3.138 2.355 1.00 0.30 O
+ATOM 149 CB PHE A 10 2.227 2.662 4.912 1.00 0.16 C
+ATOM 150 CG PHE A 10 2.973 1.606 5.729 1.00 0.21 C
+ATOM 151 CD1 PHE A 10 3.924 0.795 5.134 1.00 0.25 C
+ATOM 152 CD2 PHE A 10 2.706 1.452 7.077 1.00 0.23 C
+ATOM 153 CE1 PHE A 10 4.594 -0.155 5.877 1.00 0.29 C
+ATOM 154 CE2 PHE A 10 3.379 0.502 7.819 1.00 0.28 C
+ATOM 155 CZ PHE A 10 4.321 -0.301 7.218 1.00 0.30 C
+ATOM 156 H PHE A 10 1.389 5.027 4.494 1.00 0.02 H
+ATOM 157 HA PHE A 10 3.880 3.926 5.422 1.00 0.08 H
+ATOM 158 HB2 PHE A 10 1.376 3.011 5.479 1.00 0.15 H
+ATOM 159 HB3 PHE A 10 1.879 2.222 3.988 1.00 0.20 H
+ATOM 160 HD1 PHE A 10 4.144 0.906 4.083 1.00 0.27 H
+ATOM 161 HD2 PHE A 10 1.969 2.082 7.554 1.00 0.23 H
+ATOM 162 HE1 PHE A 10 5.335 -0.784 5.406 1.00 0.33 H
+ATOM 163 HE2 PHE A 10 3.165 0.387 8.870 1.00 0.32 H
+ATOM 164 HZ PHE A 10 4.847 -1.044 7.798 1.00 0.34 H
+ATOM 165 N SER A 11 5.144 3.999 3.287 1.00 0.11 N
+ATOM 166 CA SER A 11 5.920 3.827 2.038 1.00 0.14 C
+ATOM 167 C SER A 11 6.545 2.428 1.997 1.00 0.18 C
+ATOM 168 O SER A 11 7.362 2.089 2.829 1.00 0.47 O
+ATOM 169 CB SER A 11 7.020 4.882 1.986 1.00 0.16 C
+ATOM 170 OG SER A 11 7.925 4.391 1.009 1.00 0.45 O
+ATOM 171 H SER A 11 5.561 4.394 4.082 1.00 0.20 H
+ATOM 172 HA SER A 11 5.257 3.956 1.193 1.00 0.15 H
+ATOM 173 HB2 SER A 11 6.620 5.835 1.680 1.00 0.20 H
+ATOM 174 HB3 SER A 11 7.512 4.968 2.941 1.00 0.32 H
+ATOM 175 HG SER A 11 8.499 5.115 0.747 1.00 0.96 H
+ATOM 176 N PHE A 12 6.150 1.650 1.031 1.00 0.16 N
+ATOM 177 CA PHE A 12 6.710 0.271 0.926 1.00 0.16 C
+ATOM 178 C PHE A 12 7.896 0.253 -0.043 1.00 0.16 C
+ATOM 179 O PHE A 12 8.424 1.290 -0.393 1.00 0.15 O
+ATOM 180 CB PHE A 12 5.616 -0.670 0.434 1.00 0.19 C
+ATOM 181 CG PHE A 12 4.373 -0.495 1.309 1.00 0.17 C
+ATOM 182 CD1 PHE A 12 3.543 0.590 1.124 1.00 0.14 C
+ATOM 183 CD2 PHE A 12 4.063 -1.417 2.296 1.00 0.21 C
+ATOM 184 CE1 PHE A 12 2.414 0.750 1.905 1.00 0.15 C
+ATOM 185 CE2 PHE A 12 2.937 -1.252 3.078 1.00 0.21 C
+ATOM 186 CZ PHE A 12 2.115 -0.167 2.881 1.00 0.17 C
+ATOM 187 H PHE A 12 5.492 1.967 0.378 1.00 0.38 H
+ATOM 188 HA PHE A 12 7.043 -0.053 1.897 1.00 0.16 H
+ATOM 189 HB2 PHE A 12 5.367 -0.437 -0.591 1.00 0.20 H
+ATOM 190 HB3 PHE A 12 5.955 -1.691 0.493 1.00 0.25 H
+ATOM 191 HD1 PHE A 12 3.797 1.335 0.388 1.00 0.17 H
+ATOM 192 HD2 PHE A 12 4.709 -2.263 2.460 1.00 0.26 H
+ATOM 193 HE1 PHE A 12 1.753 1.585 1.733 1.00 0.17 H
+ATOM 194 HE2 PHE A 12 2.702 -1.975 3.845 1.00 0.26 H
+ATOM 195 HZ PHE A 12 1.249 -0.022 3.509 1.00 0.19 H
+ATOM 196 N LYS A 13 8.285 -0.928 -0.456 1.00 0.18 N
+ATOM 197 CA LYS A 13 9.452 -1.042 -1.391 1.00 0.19 C
+ATOM 198 C LYS A 13 9.015 -1.546 -2.775 1.00 0.14 C
+ATOM 199 O LYS A 13 9.549 -1.117 -3.778 1.00 0.14 O
+ATOM 200 CB LYS A 13 10.464 -2.019 -0.797 1.00 0.22 C
+ATOM 201 CG LYS A 13 11.579 -2.268 -1.815 1.00 0.23 C
+ATOM 202 CD LYS A 13 12.916 -2.375 -1.079 1.00 0.31 C
+ATOM 203 CE LYS A 13 14.015 -2.723 -2.085 1.00 0.67 C
+ATOM 204 NZ LYS A 13 15.359 -2.600 -1.452 1.00 1.23 N
+ATOM 205 H LYS A 13 7.818 -1.733 -0.151 1.00 0.19 H
+ATOM 206 HA LYS A 13 9.920 -0.081 -1.501 1.00 0.20 H
+ATOM 207 HB2 LYS A 13 10.885 -1.602 0.106 1.00 0.21 H
+ATOM 208 HB3 LYS A 13 9.973 -2.952 -0.561 1.00 0.25 H
+ATOM 209 HG2 LYS A 13 11.385 -3.187 -2.350 1.00 0.41 H
+ATOM 210 HG3 LYS A 13 11.617 -1.450 -2.519 1.00 0.17 H
+ATOM 211 HD2 LYS A 13 13.145 -1.432 -0.603 1.00 0.58 H
+ATOM 212 HD3 LYS A 13 12.855 -3.146 -0.325 1.00 0.85 H
+ATOM 213 HE2 LYS A 13 13.880 -3.738 -2.431 1.00 1.46 H
+ATOM 214 HE3 LYS A 13 13.959 -2.053 -2.929 1.00 1.15 H
+ATOM 215 HZ1 LYS A 13 15.337 -1.845 -0.737 1.00 1.50 H
+ATOM 216 HZ2 LYS A 13 15.613 -3.500 -0.998 1.00 1.79 H
+ATOM 217 HZ3 LYS A 13 16.064 -2.367 -2.180 1.00 1.79 H
+ATOM 218 N THR A 14 8.059 -2.444 -2.801 1.00 0.14 N
+ATOM 219 CA THR A 14 7.601 -2.987 -4.113 1.00 0.10 C
+ATOM 220 C THR A 14 6.074 -3.098 -4.164 1.00 0.11 C
+ATOM 221 O THR A 14 5.394 -2.865 -3.185 1.00 0.18 O
+ATOM 222 CB THR A 14 8.217 -4.374 -4.320 1.00 0.07 C
+ATOM 223 OG1 THR A 14 8.210 -4.970 -3.027 1.00 0.14 O
+ATOM 224 CG2 THR A 14 9.689 -4.286 -4.715 1.00 0.08 C
+ATOM 225 H THR A 14 7.649 -2.749 -1.978 1.00 0.18 H
+ATOM 226 HA THR A 14 7.929 -2.340 -4.890 1.00 0.09 H
+ATOM 227 HB THR A 14 7.658 -4.964 -5.025 1.00 0.10 H
+ATOM 228 HG1 THR A 14 8.037 -5.910 -3.133 1.00 0.85 H
+ATOM 229 HG21 THR A 14 10.051 -3.283 -4.549 1.00 0.70 H
+ATOM 230 HG22 THR A 14 10.268 -4.976 -4.120 1.00 0.69 H
+ATOM 231 HG23 THR A 14 9.801 -4.536 -5.759 1.00 0.83 H
+ATOM 232 N LYS A 15 5.574 -3.455 -5.321 1.00 0.05 N
+ATOM 233 CA LYS A 15 4.102 -3.590 -5.481 1.00 0.07 C
+ATOM 234 C LYS A 15 3.570 -4.727 -4.604 1.00 0.07 C
+ATOM 235 O LYS A 15 2.495 -4.633 -4.051 1.00 0.08 O
+ATOM 236 CB LYS A 15 3.788 -3.895 -6.946 1.00 0.08 C
+ATOM 237 CG LYS A 15 2.283 -4.126 -7.099 1.00 0.29 C
+ATOM 238 CD LYS A 15 1.902 -3.992 -8.574 1.00 0.22 C
+ATOM 239 CE LYS A 15 0.602 -4.755 -8.829 1.00 0.87 C
+ATOM 240 NZ LYS A 15 -0.201 -4.078 -9.887 1.00 1.18 N
+ATOM 241 H LYS A 15 6.163 -3.624 -6.077 1.00 0.02 H
+ATOM 242 HA LYS A 15 3.630 -2.670 -5.203 1.00 0.07 H
+ATOM 243 HB2 LYS A 15 4.091 -3.063 -7.563 1.00 0.15 H
+ATOM 244 HB3 LYS A 15 4.324 -4.778 -7.256 1.00 0.11 H
+ATOM 245 HG2 LYS A 15 2.032 -5.117 -6.748 1.00 0.65 H
+ATOM 246 HG3 LYS A 15 1.742 -3.396 -6.516 1.00 0.53 H
+ATOM 247 HD2 LYS A 15 1.766 -2.948 -8.820 1.00 0.93 H
+ATOM 248 HD3 LYS A 15 2.690 -4.400 -9.191 1.00 0.90 H
+ATOM 249 HE2 LYS A 15 0.829 -5.761 -9.150 1.00 1.59 H
+ATOM 250 HE3 LYS A 15 0.022 -4.797 -7.919 1.00 1.58 H
+ATOM 251 HZ1 LYS A 15 0.194 -3.134 -10.070 1.00 1.13 H
+ATOM 252 HZ2 LYS A 15 -0.171 -4.643 -10.760 1.00 1.66 H
+ATOM 253 HZ3 LYS A 15 -1.187 -3.986 -9.567 1.00 1.98 H
+ATOM 254 N GLY A 16 4.334 -5.779 -4.499 1.00 0.08 N
+ATOM 255 CA GLY A 16 3.883 -6.924 -3.661 1.00 0.08 C
+ATOM 256 C GLY A 16 3.542 -6.443 -2.249 1.00 0.07 C
+ATOM 257 O GLY A 16 2.470 -6.703 -1.742 1.00 0.09 O
+ATOM 258 H GLY A 16 5.194 -5.816 -4.968 1.00 0.09 H
+ATOM 259 HA2 GLY A 16 3.007 -7.371 -4.107 1.00 0.09 H
+ATOM 260 HA3 GLY A 16 4.671 -7.660 -3.607 1.00 0.08 H
+ATOM 261 N ASN A 17 4.466 -5.747 -1.646 1.00 0.10 N
+ATOM 262 CA ASN A 17 4.221 -5.238 -0.272 1.00 0.08 C
+ATOM 263 C ASN A 17 3.061 -4.227 -0.276 1.00 0.13 C
+ATOM 264 O ASN A 17 2.067 -4.421 0.395 1.00 0.28 O
+ATOM 265 CB ASN A 17 5.492 -4.570 0.238 1.00 0.05 C
+ATOM 266 CG ASN A 17 6.591 -5.624 0.386 1.00 0.04 C
+ATOM 267 OD1 ASN A 17 6.765 -6.212 1.435 1.00 0.14 O
+ATOM 268 ND2 ASN A 17 7.352 -5.892 -0.639 1.00 0.07 N
+ATOM 269 H ASN A 17 5.315 -5.568 -2.089 1.00 0.16 H
+ATOM 270 HA ASN A 17 3.973 -6.061 0.367 1.00 0.09 H
+ATOM 271 HB2 ASN A 17 5.814 -3.815 -0.463 1.00 0.08 H
+ATOM 272 HB3 ASN A 17 5.306 -4.114 1.196 1.00 0.07 H
+ATOM 273 HD21 ASN A 17 7.216 -5.421 -1.488 1.00 0.15 H
+ATOM 274 HD22 ASN A 17 8.061 -6.565 -0.560 1.00 0.07 H
+ATOM 275 N LEU A 18 3.219 -3.169 -1.032 1.00 0.12 N
+ATOM 276 CA LEU A 18 2.128 -2.142 -1.104 1.00 0.13 C
+ATOM 277 C LEU A 18 0.782 -2.858 -1.257 1.00 0.09 C
+ATOM 278 O LEU A 18 -0.175 -2.541 -0.583 1.00 0.17 O
+ATOM 279 CB LEU A 18 2.411 -1.231 -2.330 1.00 0.15 C
+ATOM 280 CG LEU A 18 1.298 -0.151 -2.560 1.00 0.17 C
+ATOM 281 CD1 LEU A 18 -0.009 -0.791 -3.042 1.00 0.07 C
+ATOM 282 CD2 LEU A 18 1.029 0.642 -1.277 1.00 0.26 C
+ATOM 283 H LEU A 18 4.044 -3.050 -1.546 1.00 0.22 H
+ATOM 284 HA LEU A 18 2.131 -1.554 -0.203 1.00 0.18 H
+ATOM 285 HB2 LEU A 18 3.354 -0.728 -2.178 1.00 0.22 H
+ATOM 286 HB3 LEU A 18 2.496 -1.846 -3.212 1.00 0.13 H
+ATOM 287 HG LEU A 18 1.642 0.536 -3.318 1.00 0.21 H
+ATOM 288 HD11 LEU A 18 0.195 -1.736 -3.516 1.00 0.75 H
+ATOM 289 HD12 LEU A 18 -0.670 -0.944 -2.209 1.00 0.78 H
+ATOM 290 HD13 LEU A 18 -0.488 -0.135 -3.753 1.00 0.68 H
+ATOM 291 HD21 LEU A 18 1.951 1.008 -0.884 1.00 0.75 H
+ATOM 292 HD22 LEU A 18 0.386 1.480 -1.502 1.00 0.83 H
+ATOM 293 HD23 LEU A 18 0.549 0.020 -0.540 1.00 1.10 H
+ATOM 294 N THR A 19 0.747 -3.823 -2.135 1.00 0.07 N
+ATOM 295 CA THR A 19 -0.522 -4.573 -2.353 1.00 0.16 C
+ATOM 296 C THR A 19 -0.985 -5.221 -1.045 1.00 0.16 C
+ATOM 297 O THR A 19 -2.160 -5.248 -0.753 1.00 0.27 O
+ATOM 298 CB THR A 19 -0.290 -5.659 -3.407 1.00 0.21 C
+ATOM 299 OG1 THR A 19 0.100 -4.949 -4.579 1.00 0.27 O
+ATOM 300 CG2 THR A 19 -1.590 -6.366 -3.779 1.00 0.29 C
+ATOM 301 H THR A 19 1.549 -4.055 -2.641 1.00 0.08 H
+ATOM 302 HA THR A 19 -1.282 -3.895 -2.702 1.00 0.24 H
+ATOM 303 HB THR A 19 0.465 -6.361 -3.105 1.00 0.18 H
+ATOM 304 HG1 THR A 19 -0.583 -4.305 -4.777 1.00 0.52 H
+ATOM 305 HG21 THR A 19 -2.355 -5.634 -3.996 1.00 0.68 H
+ATOM 306 HG22 THR A 19 -1.433 -6.983 -4.652 1.00 1.13 H
+ATOM 307 HG23 THR A 19 -1.916 -6.988 -2.958 1.00 0.78 H
+ATOM 308 N LYS A 20 -0.053 -5.732 -0.289 1.00 0.08 N
+ATOM 309 CA LYS A 20 -0.433 -6.374 1.007 1.00 0.13 C
+ATOM 310 C LYS A 20 -1.229 -5.380 1.856 1.00 0.17 C
+ATOM 311 O LYS A 20 -2.131 -5.754 2.580 1.00 0.26 O
+ATOM 312 CB LYS A 20 0.833 -6.786 1.754 1.00 0.14 C
+ATOM 313 CG LYS A 20 0.660 -8.209 2.290 1.00 0.34 C
+ATOM 314 CD LYS A 20 1.790 -8.513 3.276 1.00 0.46 C
+ATOM 315 CE LYS A 20 1.841 -10.020 3.531 1.00 0.99 C
+ATOM 316 NZ LYS A 20 2.049 -10.296 4.980 1.00 1.61 N
+ATOM 317 H LYS A 20 0.887 -5.693 -0.567 1.00 0.07 H
+ATOM 318 HA LYS A 20 -1.038 -7.246 0.813 1.00 0.15 H
+ATOM 319 HB2 LYS A 20 1.679 -6.751 1.083 1.00 0.17 H
+ATOM 320 HB3 LYS A 20 1.007 -6.108 2.577 1.00 0.29 H
+ATOM 321 HG2 LYS A 20 -0.293 -8.295 2.791 1.00 0.82 H
+ATOM 322 HG3 LYS A 20 0.695 -8.912 1.470 1.00 0.81 H
+ATOM 323 HD2 LYS A 20 2.731 -8.183 2.861 1.00 1.03 H
+ATOM 324 HD3 LYS A 20 1.610 -7.993 4.205 1.00 1.15 H
+ATOM 325 HE2 LYS A 20 0.912 -10.473 3.215 1.00 1.47 H
+ATOM 326 HE3 LYS A 20 2.654 -10.456 2.969 1.00 1.65 H
+ATOM 327 HZ1 LYS A 20 2.880 -9.769 5.318 1.00 1.93 H
+ATOM 328 HZ2 LYS A 20 1.209 -9.996 5.514 1.00 1.66 H
+ATOM 329 HZ3 LYS A 20 2.203 -11.315 5.121 1.00 2.47 H
+ATOM 330 N HIS A 21 -0.869 -4.132 1.751 1.00 0.13 N
+ATOM 331 CA HIS A 21 -1.597 -3.087 2.523 1.00 0.18 C
+ATOM 332 C HIS A 21 -3.003 -2.925 1.953 1.00 0.24 C
+ATOM 333 O HIS A 21 -3.983 -3.007 2.667 1.00 0.26 O
+ATOM 334 CB HIS A 21 -0.837 -1.785 2.397 1.00 0.15 C
+ATOM 335 CG HIS A 21 -1.482 -0.703 3.263 1.00 0.14 C
+ATOM 336 ND1 HIS A 21 -1.761 -0.808 4.508 1.00 0.18 N
+ATOM 337 CD2 HIS A 21 -1.862 0.575 2.910 1.00 0.09 C
+ATOM 338 CE1 HIS A 21 -2.273 0.283 4.954 1.00 0.17 C
+ATOM 339 NE2 HIS A 21 -2.361 1.175 3.996 1.00 0.11 N
+ATOM 340 H HIS A 21 -0.124 -3.883 1.165 1.00 0.10 H
+ATOM 341 HA HIS A 21 -1.652 -3.368 3.549 1.00 0.19 H
+ATOM 342 HB2 HIS A 21 0.179 -1.931 2.699 1.00 0.16 H
+ATOM 343 HB3 HIS A 21 -0.851 -1.466 1.383 1.00 0.18 H
+ATOM 344 HD1 HIS A 21 -1.606 -1.611 5.048 1.00 0.23 H
+ATOM 345 HD2 HIS A 21 -1.735 1.025 1.938 1.00 0.10 H
+ATOM 346 HE1 HIS A 21 -2.548 0.457 5.979 1.00 0.20 H
+ATOM 347 N MET A 22 -3.068 -2.695 0.672 1.00 0.27 N
+ATOM 348 CA MET A 22 -4.405 -2.543 0.019 1.00 0.31 C
+ATOM 349 C MET A 22 -5.174 -3.864 0.115 1.00 0.31 C
+ATOM 350 O MET A 22 -6.386 -3.893 0.030 1.00 0.49 O
+ATOM 351 CB MET A 22 -4.223 -2.187 -1.460 1.00 0.31 C
+ATOM 352 CG MET A 22 -3.443 -0.876 -1.594 1.00 0.37 C
+ATOM 353 SD MET A 22 -4.380 0.669 -1.504 1.00 1.03 S
+ATOM 354 CE MET A 22 -3.687 1.284 0.051 1.00 0.39 C
+ATOM 355 H MET A 22 -2.243 -2.621 0.145 1.00 0.26 H
+ATOM 356 HA MET A 22 -4.962 -1.765 0.512 1.00 0.33 H
+ATOM 357 HB2 MET A 22 -3.680 -2.979 -1.956 1.00 0.25 H
+ATOM 358 HB3 MET A 22 -5.191 -2.079 -1.927 1.00 0.38 H
+ATOM 359 HG2 MET A 22 -2.687 -0.849 -0.826 1.00 0.58 H
+ATOM 360 HG3 MET A 22 -2.942 -0.888 -2.547 1.00 0.99 H
+ATOM 361 HE1 MET A 22 -3.707 0.497 0.791 1.00 0.92 H
+ATOM 362 HE2 MET A 22 -2.668 1.601 -0.113 1.00 1.47 H
+ATOM 363 HE3 MET A 22 -4.273 2.121 0.401 1.00 0.82 H
+ATOM 364 N LYS A 23 -4.442 -4.932 0.289 1.00 0.25 N
+ATOM 365 CA LYS A 23 -5.095 -6.270 0.385 1.00 0.25 C
+ATOM 366 C LYS A 23 -5.934 -6.349 1.659 1.00 0.25 C
+ATOM 367 O LYS A 23 -7.141 -6.471 1.605 1.00 0.50 O
+ATOM 368 CB LYS A 23 -4.011 -7.351 0.412 1.00 0.26 C
+ATOM 369 CG LYS A 23 -4.669 -8.730 0.389 1.00 0.61 C
+ATOM 370 CD LYS A 23 -4.235 -9.472 -0.876 1.00 0.26 C
+ATOM 371 CE LYS A 23 -4.829 -10.882 -0.859 1.00 0.62 C
+ATOM 372 NZ LYS A 23 -4.888 -11.441 -2.239 1.00 1.07 N
+ATOM 373 H LYS A 23 -3.472 -4.853 0.368 1.00 0.36 H
+ATOM 374 HA LYS A 23 -5.729 -6.422 -0.471 1.00 0.23 H
+ATOM 375 HB2 LYS A 23 -3.370 -7.242 -0.449 1.00 0.35 H
+ATOM 376 HB3 LYS A 23 -3.420 -7.248 1.308 1.00 0.69 H
+ATOM 377 HG2 LYS A 23 -4.364 -9.291 1.261 1.00 1.38 H
+ATOM 378 HG3 LYS A 23 -5.742 -8.622 0.395 1.00 1.28 H
+ATOM 379 HD2 LYS A 23 -4.587 -8.940 -1.748 1.00 1.04 H
+ATOM 380 HD3 LYS A 23 -3.158 -9.533 -0.909 1.00 1.18 H
+ATOM 381 HE2 LYS A 23 -4.217 -11.525 -0.243 1.00 1.36 H
+ATOM 382 HE3 LYS A 23 -5.828 -10.849 -0.449 1.00 1.26 H
+ATOM 383 HZ1 LYS A 23 -4.064 -11.113 -2.781 1.00 1.26 H
+ATOM 384 HZ2 LYS A 23 -4.881 -12.480 -2.192 1.00 1.68 H
+ATOM 385 HZ3 LYS A 23 -5.761 -11.121 -2.705 1.00 1.69 H
+ATOM 386 N SER A 24 -5.276 -6.279 2.783 1.00 0.15 N
+ATOM 387 CA SER A 24 -6.026 -6.340 4.065 1.00 0.13 C
+ATOM 388 C SER A 24 -7.180 -5.336 4.028 1.00 0.11 C
+ATOM 389 O SER A 24 -7.315 -4.580 3.086 1.00 0.09 O
+ATOM 390 CB SER A 24 -5.084 -5.994 5.217 1.00 0.15 C
+ATOM 391 OG SER A 24 -5.850 -6.257 6.383 1.00 0.71 O
+ATOM 392 H SER A 24 -4.300 -6.187 2.783 1.00 0.32 H
+ATOM 393 HA SER A 24 -6.418 -7.332 4.207 1.00 0.12 H
+ATOM 394 HB2 SER A 24 -4.206 -6.624 5.196 1.00 0.52 H
+ATOM 395 HB3 SER A 24 -4.802 -4.952 5.182 1.00 0.38 H
+ATOM 396 HG SER A 24 -5.250 -6.283 7.133 1.00 1.03 H
+ATOM 397 N LYS A 25 -7.987 -5.347 5.046 1.00 0.20 N
+ATOM 398 CA LYS A 25 -9.131 -4.395 5.074 1.00 0.19 C
+ATOM 399 C LYS A 25 -8.645 -2.995 5.442 1.00 0.13 C
+ATOM 400 O LYS A 25 -9.372 -2.222 6.032 1.00 0.22 O
+ATOM 401 CB LYS A 25 -10.154 -4.872 6.099 1.00 0.32 C
+ATOM 402 CG LYS A 25 -10.974 -6.011 5.492 1.00 0.35 C
+ATOM 403 CD LYS A 25 -11.811 -6.661 6.589 1.00 1.05 C
+ATOM 404 CE LYS A 25 -12.572 -7.851 6.003 1.00 1.13 C
+ATOM 405 NZ LYS A 25 -13.723 -7.379 5.181 1.00 1.49 N
+ATOM 406 H LYS A 25 -7.844 -5.975 5.785 1.00 0.29 H
+ATOM 407 HA LYS A 25 -9.593 -4.361 4.100 1.00 0.20 H
+ATOM 408 HB2 LYS A 25 -9.645 -5.223 6.984 1.00 0.67 H
+ATOM 409 HB3 LYS A 25 -10.810 -4.057 6.366 1.00 0.43 H
+ATOM 410 HG2 LYS A 25 -11.624 -5.621 4.722 1.00 0.64 H
+ATOM 411 HG3 LYS A 25 -10.310 -6.745 5.058 1.00 0.96 H
+ATOM 412 HD2 LYS A 25 -11.164 -7.001 7.385 1.00 1.70 H
+ATOM 413 HD3 LYS A 25 -12.512 -5.941 6.985 1.00 1.60 H
+ATOM 414 HE2 LYS A 25 -11.909 -8.434 5.380 1.00 1.51 H
+ATOM 415 HE3 LYS A 25 -12.942 -8.475 6.802 1.00 1.74 H
+ATOM 416 HZ1 LYS A 25 -13.403 -6.628 4.538 1.00 1.53 H
+ATOM 417 HZ2 LYS A 25 -14.101 -8.173 4.627 1.00 2.14 H
+ATOM 418 HZ3 LYS A 25 -14.466 -7.008 5.807 1.00 2.08 H
+ATOM 419 N ALA A 26 -7.421 -2.699 5.093 1.00 0.27 N
+ATOM 420 CA ALA A 26 -6.888 -1.344 5.407 1.00 0.25 C
+ATOM 421 C ALA A 26 -7.921 -0.295 4.998 1.00 0.23 C
+ATOM 422 O ALA A 26 -8.798 0.045 5.766 1.00 0.23 O
+ATOM 423 CB ALA A 26 -5.591 -1.120 4.632 1.00 0.25 C
+ATOM 424 H ALA A 26 -6.863 -3.358 4.630 1.00 0.44 H
+ATOM 425 HA ALA A 26 -6.696 -1.269 6.464 1.00 0.32 H
+ATOM 426 HB1 ALA A 26 -5.730 -1.406 3.600 1.00 0.87 H
+ATOM 427 HB2 ALA A 26 -5.315 -0.077 4.679 1.00 0.67 H
+ATOM 428 HB3 ALA A 26 -4.802 -1.717 5.063 1.00 0.89 H
+ATOM 429 N HIS A 27 -7.795 0.200 3.796 1.00 0.22 N
+ATOM 430 CA HIS A 27 -8.782 1.210 3.324 1.00 0.22 C
+ATOM 431 C HIS A 27 -8.526 1.596 1.869 1.00 0.24 C
+ATOM 432 O HIS A 27 -8.016 2.664 1.594 1.00 0.24 O
+ATOM 433 CB HIS A 27 -8.708 2.457 4.194 1.00 0.16 C
+ATOM 434 CG HIS A 27 -7.251 2.876 4.431 1.00 0.10 C
+ATOM 435 ND1 HIS A 27 -6.908 3.812 5.221 1.00 0.09 N
+ATOM 436 CD2 HIS A 27 -6.045 2.405 3.878 1.00 0.07 C
+ATOM 437 CE1 HIS A 27 -5.650 3.980 5.223 1.00 0.06 C
+ATOM 438 NE2 HIS A 27 -5.054 3.140 4.415 1.00 0.05 N
+ATOM 439 H HIS A 27 -7.064 -0.093 3.213 1.00 0.22 H
+ATOM 440 HA HIS A 27 -9.771 0.791 3.403 1.00 0.27 H
+ATOM 441 HB2 HIS A 27 -9.230 3.268 3.704 1.00 0.17 H
+ATOM 442 HB3 HIS A 27 -9.179 2.265 5.146 1.00 0.19 H
+ATOM 443 HD1 HIS A 27 -7.536 4.337 5.759 1.00 0.12 H
+ATOM 444 HD2 HIS A 27 -5.939 1.617 3.151 1.00 0.10 H
+ATOM 445 HE1 HIS A 27 -5.138 4.735 5.797 1.00 0.08 H
+ATOM 446 N SER A 28 -8.881 0.729 0.963 1.00 0.27 N
+ATOM 447 CA SER A 28 -8.671 1.068 -0.466 1.00 0.31 C
+ATOM 448 C SER A 28 -9.453 0.125 -1.381 1.00 0.48 C
+ATOM 449 O SER A 28 -8.928 -0.387 -2.349 1.00 0.80 O
+ATOM 450 CB SER A 28 -7.199 0.964 -0.770 1.00 0.38 C
+ATOM 451 OG SER A 28 -6.985 -0.419 -1.006 1.00 0.72 O
+ATOM 452 H SER A 28 -9.254 -0.136 1.219 1.00 0.29 H
+ATOM 453 HA SER A 28 -8.993 2.079 -0.642 1.00 0.25 H
+ATOM 454 HB2 SER A 28 -6.954 1.536 -1.646 1.00 0.41 H
+ATOM 455 HB3 SER A 28 -6.617 1.294 0.076 1.00 0.54 H
+ATOM 456 HG SER A 28 -7.539 -0.913 -0.397 1.00 0.99 H
+ATOM 457 N LYS A 29 -10.694 -0.081 -1.057 1.00 0.55 N
+ATOM 458 CA LYS A 29 -11.532 -0.974 -1.910 1.00 0.70 C
+ATOM 459 C LYS A 29 -12.114 -0.169 -3.075 1.00 0.55 C
+ATOM 460 O LYS A 29 -13.252 -0.355 -3.456 1.00 0.37 O
+ATOM 461 CB LYS A 29 -12.676 -1.554 -1.073 1.00 0.77 C
+ATOM 462 CG LYS A 29 -12.105 -2.537 -0.032 1.00 1.62 C
+ATOM 463 CD LYS A 29 -13.232 -3.429 0.525 1.00 1.73 C
+ATOM 464 CE LYS A 29 -14.128 -2.619 1.475 1.00 1.40 C
+ATOM 465 NZ LYS A 29 -15.547 -2.671 1.022 1.00 1.51 N
+ATOM 466 H LYS A 29 -11.069 0.344 -0.262 1.00 0.71 H
+ATOM 467 HA LYS A 29 -10.927 -1.774 -2.298 1.00 0.99 H
+ATOM 468 HB2 LYS A 29 -13.195 -0.752 -0.570 1.00 0.40 H
+ATOM 469 HB3 LYS A 29 -13.369 -2.069 -1.722 1.00 1.13 H
+ATOM 470 HG2 LYS A 29 -11.356 -3.160 -0.496 1.00 2.28 H
+ATOM 471 HG3 LYS A 29 -11.645 -1.984 0.775 1.00 1.85 H
+ATOM 472 HD2 LYS A 29 -13.828 -3.817 -0.289 1.00 1.86 H
+ATOM 473 HD3 LYS A 29 -12.799 -4.258 1.064 1.00 2.72 H
+ATOM 474 HE2 LYS A 29 -14.063 -3.032 2.470 1.00 2.43 H
+ATOM 475 HE3 LYS A 29 -13.805 -1.591 1.501 1.00 1.45 H
+ATOM 476 HZ1 LYS A 29 -15.580 -2.682 -0.017 1.00 1.31 H
+ATOM 477 HZ2 LYS A 29 -15.997 -3.532 1.392 1.00 2.34 H
+ATOM 478 HZ3 LYS A 29 -16.054 -1.835 1.376 1.00 1.93 H
+ATOM 479 N LYS A 30 -11.313 0.710 -3.614 1.00 1.10 N
+ATOM 480 CA LYS A 30 -11.789 1.542 -4.748 1.00 1.25 C
+ATOM 481 C LYS A 30 -10.596 2.154 -5.491 1.00 1.92 C
+ATOM 482 O LYS A 30 -9.648 2.495 -4.803 1.00 2.18 O
+ATOM 483 CB LYS A 30 -12.680 2.663 -4.208 1.00 0.87 C
+ATOM 484 CG LYS A 30 -14.121 2.442 -4.672 1.00 1.26 C
+ATOM 485 CD LYS A 30 -15.037 3.404 -3.915 1.00 1.72 C
+ATOM 486 CE LYS A 30 -16.254 3.726 -4.782 1.00 2.53 C
+ATOM 487 NZ LYS A 30 -15.975 4.904 -5.650 1.00 2.96 N
+ATOM 488 OXT LYS A 30 -10.701 2.245 -6.703 1.00 2.42 O
+ATOM 489 H LYS A 30 -10.407 0.818 -3.280 1.00 1.50 H
+ATOM 490 HA LYS A 30 -12.351 0.931 -5.421 1.00 1.44 H
+ATOM 491 HB2 LYS A 30 -12.644 2.666 -3.129 1.00 0.71 H
+ATOM 492 HB3 LYS A 30 -12.326 3.615 -4.575 1.00 1.63 H
+ATOM 493 HG2 LYS A 30 -14.192 2.630 -5.733 1.00 2.07 H
+ATOM 494 HG3 LYS A 30 -14.418 1.424 -4.470 1.00 1.41 H
+ATOM 495 HD2 LYS A 30 -15.360 2.946 -2.991 1.00 1.94 H
+ATOM 496 HD3 LYS A 30 -14.500 4.314 -3.689 1.00 1.98 H
+ATOM 497 HE2 LYS A 30 -16.491 2.876 -5.405 1.00 2.83 H
+ATOM 498 HE3 LYS A 30 -17.101 3.947 -4.150 1.00 3.08 H
+ATOM 499 HZ1 LYS A 30 -14.979 5.185 -5.545 1.00 2.56 H
+ATOM 500 HZ2 LYS A 30 -16.163 4.656 -6.642 1.00 3.43 H
+ATOM 501 HZ3 LYS A 30 -16.590 5.695 -5.369 1.00 3.68 H
+TER 502 LYS A 30
+HETATM 503 ZN ZN A 31 -3.065 3.047 4.100 1.00 0.08 ZN
+CONECT 84 503
+CONECT 126 503
+CONECT 339 503
+CONECT 438 503
+CONECT 503 84 126 339 438
+MASTER 149 1 1 1 0 0 1 6 502 1 5 3
+END
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