[med-svn] [Git][med-team/python-biopython][master] 7 commits: d/t/mini-ccd.cif: new: provide subset of data needed by the libcifpp.
Étienne Mollier (@emollier)
gitlab at salsa.debian.org
Wed Oct 30 20:46:48 GMT 2024
Étienne Mollier pushed to branch master at Debian Med / python-biopython
Commits:
93b996c0 by Étienne Mollier at 2024-10-30T20:53:52+01:00
d/t/mini-ccd.cif: new: provide subset of data needed by the libcifpp.
- - - - -
c1d04066 by Étienne Mollier at 2024-10-30T20:54:31+01:00
d/copyright: document origin of mini-ccd.cif.
- - - - -
08cedb4d by Étienne Mollier at 2024-10-30T20:54:56+01:00
d/rules: configure libcifpp to use the mini-ccd.cif.
By instructing the libcifpp to use a local data directory with the
mini-ccd.cif providing the missing components.cif PDB/DSSP related
tests depending on a working libcifpp are back in "fair enough"
working conditions. The original components.cif is more than 400M and
changes constantly, making it problematic to maintain through Debian
packages while at the same time keeping it useful for end users,
Closes: #1086156
Thanks: Maarten L. Hekkelman <maarten at hekkelman.com>
- - - - -
8317c293 by Étienne Mollier at 2024-10-30T21:00:40+01:00
d/t/run-unit-test: also fix PDB/dssp for autopkgtest.
- - - - -
67dfc244 by Étienne Mollier at 2024-10-30T21:06:40+01:00
d/copyright: fix missing Files regarding mini-ccd.cif.
Gbp-Dch: ignore
- - - - -
3b3ab19d by Étienne Mollier at 2024-10-30T21:45:10+01:00
d/t/run-unit-test: add missing libcifpp-data directory.
Gbp-Dch: ignore
- - - - -
583d849d by Étienne Mollier at 2024-10-30T21:45:53+01:00
Ready for upload to unstable.
- - - - -
5 changed files:
- debian/changelog
- debian/copyright
- debian/rules
- + debian/tests/mini-ccd.cif
- debian/tests/run-unit-test
Changes:
=====================================
debian/changelog
=====================================
@@ -1,9 +1,20 @@
-python-biopython (1.84+dfsg-4) UNRELEASED; urgency=medium
+python-biopython (1.84+dfsg-4) unstable; urgency=medium
* skip-scipy-in-codonalign.patch: comment about #1086108.
Bug #1086108 may be related and the patch removed once resolved.
-
- -- Étienne Mollier <emollier at debian.org> Sun, 27 Oct 2024 17:26:17 +0100
+ * d/t/mini-ccd.cif: new: provide subset of data needed by the libcifpp.
+ * d/copyright: document origin of mini-ccd.cif.
+ * d/rules: configure libcifpp to use the mini-ccd.cif.
+ By instructing the libcifpp to use a local data directory with the
+ mini-ccd.cif providing the missing components.cif PDB/DSSP related
+ tests depending on a working libcifpp are back in "fair enough"
+ working conditions. The original components.cif is more than 400M and
+ changes constantly, making it problematic to maintain through Debian
+ packages while at the same time keeping it useful for end users,
+ Thanks to Maarten L. Hekkelman <maarten at hekkelman.com> (Closes: #1086156)
+ * d/t/run-unit-test: also fix PDB/dssp for autopkgtest.
+
+ -- Étienne Mollier <emollier at debian.org> Wed, 30 Oct 2024 21:45:42 +0100
python-biopython (1.84+dfsg-3) unstable; urgency=medium
=====================================
debian/copyright
=====================================
@@ -37,3 +37,35 @@ License: GPL-2+
.
On Debian GNU/Linux systems, the complete text of the GNU General
Public License can be found in `/usr/share/common-licenses/GPL-2'.
+
+Files: debian/tests/mini-ccd.cif
+Copyright: © 2012, Maarten L. Hekkelman <m.hekkelman at cmbi.ru.nl>,
+ © 2020 NKI/AVL, Netherlands Cancer Institute
+License: BSD-2-Clause
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions are met:
+ .
+ 1. Redistributions of source code must retain the above copyright notice, this
+ list of conditions and the following disclaimer
+ 2. Redistributions in binary form must reproduce the above copyright notice,
+ this list of conditions and the following disclaimer in the documentation
+ and/or other materials provided with the distribution.
+ .
+ THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+ ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+ WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+ DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
+ ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+ (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+ LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+ (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+Comment:
+ The file is a subset of components.cif. components.cif is the Chemical
+ Component Dictionary (CCD) which originates from the worldwide Protein
+ Data Bank (PDB)[1]. The subset mini-ccd.cif was collated by Maarten L.
+ Hekkelman initially for their work on the density-fitness package[2].
+ .
+ [1]: https://www.wwpdb.org/data/ccd
+ [2]: https://sources.debian.org/src/density-fitness/1.0.12-2/debian/tests/mini-ccd.cif/
=====================================
debian/rules
=====================================
@@ -10,6 +10,9 @@ export DEB_BUILD_MAINT_OPTIONS = hardening=+bindnow
# meddling with build user's home directory.
export HOME = /nonexistent
+# Directory mainly holding chemical components data for dssp.
+export LIBCIFPP_DATA_DIR = $(CURDIR)/libcifpp-data
+
BUILDARCH := $(shell dpkg-architecture -qDEB_BUILD_ARCH)
# avoid PAML_tools and EmbossPhylipNew since paml resp. embassy-phylip
@@ -122,6 +125,11 @@ ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS)))
cp -a Tests debian/tmp_tests
# remove duplicated file
rm -f debian/tmp_tests/Tests/Quality/example.fastq.gz
+ # Prepare resources necessary to dssp.
+ mkdir -pv $(LIBCIFPP_DATA_DIR)
+ cp -v /usr/share/libcifpp/mmcif_pdbx.dic $(LIBCIFPP_DATA_DIR)
+ cp -v /usr/share/libcifpp/mmcif_ma.dic $(LIBCIFPP_DATA_DIR)
+ cp -v debian/tests/mini-ccd.cif $(LIBCIFPP_DATA_DIR)/components.cif
# We also keep the tests we need to avoid for later inspection
test ! -d Tests_avoid || cp -a Tests_avoid debian/tmp_tests
# in the Debian package dialign it is not needed to set
@@ -144,11 +152,13 @@ ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS)))
EMBOSS_ROOT=/usr/lib/emboss \
HOME={build_dir}/home \
{interpreter} run_tests.py --offline'
+ # Cleanup steps after tests.
set -e \
; if [ -d Tests_avoid ] \
; then mv Tests_avoid/* Tests \
; rmdir Tests_avoid \
; fi
+ rm -r $(LIBCIFPP_DATA_DIR)
endif
DOCPKG = python-biopython-doc
=====================================
debian/tests/mini-ccd.cif
=====================================
@@ -0,0 +1,2995 @@
+data_ALA
+#
+_chem_comp.id ALA
+_chem_comp.name ALANINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C3 H7 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 89.093
+_chem_comp.one_letter_code A
+_chem_comp.three_letter_code ALA
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+ALA N N N 0 1 N N N 2.281 26.213 12.804 -0.966 0.493 1.500 N ALA 1
+ALA CA CA C 0 1 N N S 1.169 26.942 13.411 0.257 0.418 0.692 CA ALA 2
+ALA C C C 0 1 N N N 1.539 28.344 13.874 -0.094 0.017 -0.716 C ALA 3
+ALA O O O 0 1 N N N 2.709 28.647 14.114 -1.056 -0.682 -0.923 O ALA 4
+ALA CB CB C 0 1 N N N 0.601 26.143 14.574 1.204 -0.620 1.296 CB ALA 5
+ALA OXT OXT O 0 1 N Y N 0.523 29.194 13.997 0.661 0.439 -1.742 OXT ALA 6
+ALA H H H 0 1 N N N 2.033 25.273 12.493 -1.383 -0.425 1.482 H ALA 7
+ALA H2 HN2 H 0 1 N Y N 3.080 26.184 13.436 -0.676 0.661 2.452 H2 ALA 8
+ALA HA HA H 0 1 N N N 0.399 27.067 12.613 0.746 1.392 0.682 HA ALA 9
+ALA HB1 1HB H 0 1 N N N -0.247 26.699 15.037 1.459 -0.330 2.316 HB1 ALA 10
+ALA HB2 2HB H 0 1 N N N 0.308 25.110 14.270 0.715 -1.594 1.307 HB2 ALA 11
+ALA HB3 3HB H 0 1 N N N 1.384 25.876 15.321 2.113 -0.676 0.697 HB3 ALA 12
+ALA HXT HXT H 0 1 N Y N 0.753 30.069 14.286 0.435 0.182 -2.647 HXT ALA 13
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+ALA N CA SING N N 1
+ALA N H SING N N 2
+ALA N H2 SING N N 3
+ALA CA C SING N N 4
+ALA CA CB SING N N 5
+ALA CA HA SING N N 6
+ALA C O DOUB N N 7
+ALA C OXT SING N N 8
+ALA CB HB1 SING N N 9
+ALA CB HB2 SING N N 10
+ALA CB HB3 SING N N 11
+ALA OXT HXT SING N N 12
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ALA SMILES ACDLabs 10.04 "O=C(O)C(N)C"
+ALA SMILES_CANONICAL CACTVS 3.341 "C[C at H](N)C(O)=O"
+ALA SMILES CACTVS 3.341 "C[CH](N)C(O)=O"
+ALA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"
+ALA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"
+ALA InChI InChI 1.03 "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"
+ALA InChIKey InChI 1.03 QNAYBMKLOCPYGJ-REOHCLBHSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+ALA "SYSTEMATIC NAME" ACDLabs 10.04 L-alanine
+ALA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopropanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+ALA "Create component" 1999-07-08 RCSB
+ALA "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_ARG
+#
+_chem_comp.id ARG
+_chem_comp.name ARGININE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C6 H15 N4 O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 1
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 175.209
+_chem_comp.one_letter_code R
+_chem_comp.three_letter_code ARG
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2"
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+ARG N N N 0 1 N N N 69.812 14.685 89.810 -0.469 1.110 -0.993 N ARG 1
+ARG CA CA C 0 1 N N S 70.052 14.573 91.280 0.004 2.294 -1.708 CA ARG 2
+ARG C C C 0 1 N N N 71.542 14.389 91.604 -0.907 2.521 -2.901 C ARG 3
+ARG O O O 0 1 N N N 72.354 14.342 90.659 -1.827 1.789 -3.242 O ARG 4
+ARG CB CB C 0 1 N N N 69.227 13.419 91.854 1.475 2.150 -2.127 CB ARG 5
+ARG CG CG C 0 1 N N N 67.722 13.607 91.686 1.745 1.017 -3.130 CG ARG 6
+ARG CD CD C 0 1 N N N 66.952 12.344 92.045 3.210 0.954 -3.557 CD ARG 7
+ARG NE NE N 0 1 N N N 67.307 11.224 91.178 4.071 0.726 -2.421 NE ARG 8
+ARG CZ CZ C 0 1 N N N 66.932 9.966 91.380 5.469 0.624 -2.528 CZ ARG 9
+ARG NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 6.259 0.404 -1.405 NH1 ARG 10
+ARG NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 6.078 0.744 -3.773 NH2 ARG 11
+ARG OXT OXT O 0 1 N Y N 71.901 14.320 92.798 -0.588 3.659 -3.574 OXT ARG 12
+ARG H H H 0 1 N N N 68.822 14.807 89.594 -0.058 0.903 -0.109 H ARG 13
+ARG H2 HN2 H 0 1 N Y N 70.205 13.888 89.308 -1.024 0.452 -1.494 H2 ARG 14
+ARG HA HA H 0 1 N N N 69.728 15.528 91.756 -0.103 3.152 -1.034 HA ARG 15
+ARG HB2 1HB H 0 1 N N N 69.554 12.445 91.420 2.086 1.988 -1.230 HB2 ARG 16
+ARG HB3 2HB H 0 1 N N N 69.486 13.241 92.923 1.814 3.099 -2.563 HB3 ARG 17
+ARG HG2 1HG H 0 1 N N N 67.355 14.485 92.266 1.136 1.170 -4.029 HG2 ARG 18
+ARG HG3 2HG H 0 1 N N N 67.468 13.958 90.658 1.447 0.054 -2.698 HG3 ARG 19
+ARG HD2 1HD H 0 1 N N N 67.083 12.081 93.120 3.348 0.133 -4.269 HD2 ARG 20
+ARG HD3 2HD H 0 1 N N N 65.851 12.525 92.042 3.505 1.880 -4.062 HD3 ARG 21
+ARG HE HE H 0 1 N N N 68.324 11.220 91.100 3.674 0.627 -1.479 HE ARG 22
+ARG HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 7.271 0.331 -1.484 HH11 ARG 23
+ARG HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 5.858 0.307 -0.476 HH12 ARG 24
+ARG HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 5.530 0.906 -4.614 HH21 ARG 25
+ARG HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 7.088 0.675 -3.874 HH22 ARG 26
+ARG HXT HXT H 0 1 N Y N 72.822 14.206 92.998 -1.149 3.855 -4.355 HXT ARG 27
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+ARG N CA SING N N 1
+ARG N H SING N N 2
+ARG N H2 SING N N 3
+ARG CA C SING N N 4
+ARG CA CB SING N N 5
+ARG CA HA SING N N 6
+ARG C O DOUB N N 7
+ARG C OXT SING N N 8
+ARG CB CG SING N N 9
+ARG CB HB2 SING N N 10
+ARG CB HB3 SING N N 11
+ARG CG CD SING N N 12
+ARG CG HG2 SING N N 13
+ARG CG HG3 SING N N 14
+ARG CD NE SING N N 15
+ARG CD HD2 SING N N 16
+ARG CD HD3 SING N N 17
+ARG NE CZ SING N N 18
+ARG NE HE SING N N 19
+ARG CZ NH1 SING N N 20
+ARG CZ NH2 DOUB N N 21
+ARG NH1 HH11 SING N N 22
+ARG NH1 HH12 SING N N 23
+ARG NH2 HH21 SING N N 24
+ARG NH2 HH22 SING N N 25
+ARG OXT HXT SING N N 26
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ARG SMILES ACDLabs 10.04 "O=C(O)C(N)CCCN\C(=[NH2+])N"
+ARG SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCNC(N)=[NH2+])C(O)=O"
+ARG SMILES CACTVS 3.341 "N[CH](CCCNC(N)=[NH2+])C(O)=O"
+ARG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N"
+ARG SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)CNC(=[NH2+])N"
+ARG InChI InChI 1.03 "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1"
+ARG InChIKey InChI 1.03 ODKSFYDXXFIFQN-BYPYZUCNSA-O
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+ARG "SYSTEMATIC NAME" ACDLabs 10.04 "amino{[(4S)-4-amino-4-carboxybutyl]amino}methaniminium"
+ARG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+ARG "Create component" 1999-07-08 RCSB
+ARG "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_ASN
+#
+_chem_comp.id ASN
+_chem_comp.name ASPARAGINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C4 H8 N2 O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2014-11-11
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 132.118
+_chem_comp.one_letter_code N
+_chem_comp.three_letter_code ASN
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+ASN N N N 0 1 N N N 15.295 16.641 19.776 -0.293 1.686 0.094 N ASN 1
+ASN CA CA C 0 1 N N S 15.702 17.913 20.397 -0.448 0.292 -0.340 CA ASN 2
+ASN C C C 0 1 N N N 14.630 18.500 21.234 -1.846 -0.179 -0.031 C ASN 3
+ASN O O O 0 1 N N N 14.949 19.152 22.234 -2.510 0.402 0.794 O ASN 4
+ASN CB CB C 0 1 N N N 16.088 18.882 19.297 0.562 -0.588 0.401 CB ASN 5
+ASN CG CG C 0 1 N N N 17.262 18.512 18.462 1.960 -0.197 -0.002 CG ASN 6
+ASN OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 2.132 0.697 -0.804 OD1 ASN 7
+ASN ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 3.019 -0.841 0.527 ND2 ASN 8
+ASN OXT OXT O 0 1 N Y N 13.386 18.353 20.865 -2.353 -1.243 -0.673 OXT ASN 9
+ASN H H H 0 1 N N N 16.048 16.284 19.223 -0.904 2.297 -0.427 H ASN 10
+ASN H2 HN2 H 0 1 N Y N 15.064 15.980 20.490 -0.453 1.776 1.086 H2 ASN 11
+ASN HA HA H 0 1 N N N 16.555 17.716 21.063 -0.270 0.223 -1.413 HA ASN 12
+ASN HB2 1HB H 0 1 N N N 15.224 18.966 18.622 0.442 -0.451 1.476 HB2 ASN 13
+ASN HB3 2HB H 0 1 N N N 16.323 19.842 19.779 0.389 -1.633 0.146 HB3 ASN 14
+ASN HD21 1HD2 H 0 0 N N N 18.021 19.008 16.631 2.881 -1.556 1.168 HD21 ASN 15
+ASN HD22 2HD2 H 0 0 N N N 16.555 19.824 17.065 3.919 -0.590 0.268 HD22 ASN 16
+ASN HXT HXT H 0 1 N Y N 12.819 18.813 21.473 -3.254 -1.508 -0.441 HXT ASN 17
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+ASN N CA SING N N 1
+ASN N H SING N N 2
+ASN N H2 SING N N 3
+ASN CA C SING N N 4
+ASN CA CB SING N N 5
+ASN CA HA SING N N 6
+ASN C O DOUB N N 7
+ASN C OXT SING N N 8
+ASN CB CG SING N N 9
+ASN CB HB2 SING N N 10
+ASN CB HB3 SING N N 11
+ASN CG OD1 DOUB N N 12
+ASN CG ND2 SING N N 13
+ASN ND2 HD21 SING N N 14
+ASN ND2 HD22 SING N N 15
+ASN OXT HXT SING N N 16
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ASN SMILES ACDLabs 12.01 "O=C(N)CC(N)C(=O)O"
+ASN InChI InChI 1.03 "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1"
+ASN InChIKey InChI 1.03 DCXYFEDJOCDNAF-REOHCLBHSA-N
+ASN SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(N)=O)C(O)=O"
+ASN SMILES CACTVS 3.370 "N[CH](CC(N)=O)C(O)=O"
+ASN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H](C(=O)O)N)C(=O)N"
+ASN SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)N)C(=O)N"
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+ASN "SYSTEMATIC NAME" ACDLabs 12.01 L-asparagine
+ASN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+ASN "Create component" 1999-07-08 EBI
+ASN "Modify leaving atom flag" 2010-12-17 RCSB
+ASN "Modify descriptor" 2011-06-04 RCSB
+ASN "Modify leaving atom flag" 2011-08-05 RCSB
+ASN "Other modification" 2014-11-11 RCSB
+#
+
+data_ASP
+#
+_chem_comp.id ASP
+_chem_comp.name "ASPARTIC ACID"
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C4 H7 N O4"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 133.103
+_chem_comp.one_letter_code D
+_chem_comp.three_letter_code ASP
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+ASP N N N 0 1 N N N 33.487 17.736 39.094 -0.317 1.688 0.066 N ASP 1
+ASP CA CA C 0 1 N N S 34.909 17.506 38.709 -0.470 0.286 -0.344 CA ASP 2
+ASP C C C 0 1 N N N 34.993 16.527 37.537 -1.868 -0.180 -0.029 C ASP 3
+ASP O O O 0 1 N N N 36.106 16.031 37.261 -2.534 0.415 0.786 O ASP 4
+ASP CB CB C 0 1 N N N 35.682 16.954 39.915 0.539 -0.580 0.413 CB ASP 5
+ASP CG CG C 0 1 N N N 35.231 15.544 40.306 1.938 -0.195 0.004 CG ASP 6
+ASP OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 2.109 0.681 -0.810 OD1 ASP 7
+ASP OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 2.992 -0.826 0.543 OD2 ASP 8
+ASP OXT OXT O 0 1 N Y N 33.935 16.265 36.913 -2.374 -1.256 -0.652 OXT ASP 9
+ASP H H H 0 1 N N N 33.448 18.377 39.860 -0.928 2.289 -0.467 H ASP 10
+ASP H2 HN2 H 0 1 N Y N 32.988 18.117 38.315 -0.478 1.795 1.056 H2 ASP 11
+ASP HA HA H 0 1 N N N 35.356 18.461 38.395 -0.292 0.199 -1.416 HA ASP 12
+ASP HB2 HB1 H 0 1 N N N 36.751 16.919 39.657 0.419 -0.425 1.485 HB2 ASP 13
+ASP HB3 HB2 H 0 1 N N N 35.515 17.623 40.772 0.367 -1.630 0.176 HB3 ASP 14
+ASP HD2 HD2 H 0 1 N N N 34.155 14.130 39.974 3.869 -0.545 0.250 HD2 ASP 15
+ASP HXT HXT H 0 1 N Y N 34.122 15.645 36.218 -3.275 -1.517 -0.416 HXT ASP 16
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+ASP N CA SING N N 1
+ASP N H SING N N 2
+ASP N H2 SING N N 3
+ASP CA C SING N N 4
+ASP CA CB SING N N 5
+ASP CA HA SING N N 6
+ASP C O DOUB N N 7
+ASP C OXT SING N N 8
+ASP CB CG SING N N 9
+ASP CB HB2 SING N N 10
+ASP CB HB3 SING N N 11
+ASP CG OD1 DOUB N N 12
+ASP CG OD2 SING N N 13
+ASP OD2 HD2 SING N N 14
+ASP OXT HXT SING N N 15
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ASP SMILES ACDLabs 12.01 "O=C(O)CC(N)C(=O)O"
+ASP SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(O)=O)C(O)=O"
+ASP SMILES CACTVS 3.370 "N[CH](CC(O)=O)C(O)=O"
+ASP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H](C(=O)O)N)C(=O)O"
+ASP SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)C(=O)O"
+ASP InChI InChI 1.03 "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1"
+ASP InChIKey InChI 1.03 CKLJMWTZIZZHCS-REOHCLBHSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+ASP "SYSTEMATIC NAME" ACDLabs 12.01 "L-aspartic acid"
+ASP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanylbutanedioic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+ASP "Create component" 1999-07-08 EBI
+ASP "Modify leaving atom flag" 2011-01-28 RCSB
+ASP "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_CYS
+#
+_chem_comp.id CYS
+_chem_comp.name CYSTEINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C3 H7 N O2 S"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces BTC
+_chem_comp.formula_weight 121.158
+_chem_comp.one_letter_code C
+_chem_comp.three_letter_code CYS
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+CYS N N N 0 1 N N N 22.585 13.716 37.715 1.585 0.483 -0.081 N CYS 1
+CYS CA CA C 0 1 N N R 22.372 13.468 39.168 0.141 0.450 0.186 CA CYS 2
+CYS C C C 0 1 N N N 21.806 14.686 39.893 -0.095 0.006 1.606 C CYS 3
+CYS O O O 0 1 N N N 22.614 15.553 40.277 0.685 -0.742 2.143 O CYS 4
+CYS CB CB C 0 1 N N N 23.683 13.019 39.828 -0.533 -0.530 -0.774 CB CYS 5
+CYS SG SG S 0 1 N N N 25.202 13.440 38.921 -0.247 0.004 -2.484 SG CYS 6
+CYS OXT OXT O 0 1 N Y N 20.565 14.747 40.076 -1.174 0.443 2.275 OXT CYS 7
+CYS H H H 0 1 N N N 22.963 12.902 37.230 1.928 -0.454 0.063 H CYS 8
+CYS H2 HN2 H 0 1 N Y N 23.171 14.537 37.565 1.693 0.682 -1.065 H2 CYS 9
+CYS HA HA H 0 1 N N N 21.614 12.654 39.253 -0.277 1.446 0.042 HA CYS 10
+CYS HB2 1HB H 0 1 N N N 23.739 13.412 40.869 -0.114 -1.526 -0.630 HB2 CYS 11
+CYS HB3 2HB H 0 1 N N N 23.651 11.923 40.031 -1.604 -0.554 -0.575 HB3 CYS 12
+CYS HG HG H 0 1 N N N 26.013 13.162 39.329 -0.904 -0.965 -3.145 HG CYS 13
+CYS HXT HXT H 0 1 N Y N 20.212 15.505 40.527 -1.326 0.158 3.186 HXT CYS 14
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+CYS N CA SING N N 1
+CYS N H SING N N 2
+CYS N H2 SING N N 3
+CYS CA C SING N N 4
+CYS CA CB SING N N 5
+CYS CA HA SING N N 6
+CYS C O DOUB N N 7
+CYS C OXT SING N N 8
+CYS CB SG SING N N 9
+CYS CB HB2 SING N N 10
+CYS CB HB3 SING N N 11
+CYS SG HG SING N N 12
+CYS OXT HXT SING N N 13
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+CYS SMILES ACDLabs 10.04 "O=C(O)C(N)CS"
+CYS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS)C(O)=O"
+CYS SMILES CACTVS 3.341 "N[CH](CS)C(O)=O"
+CYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S"
+CYS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S"
+CYS InChI InChI 1.03 "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"
+CYS InChIKey InChI 1.03 XUJNEKJLAYXESH-REOHCLBHSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+CYS "SYSTEMATIC NAME" ACDLabs 10.04 L-cysteine
+CYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-sulfanyl-propanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+CYS "Create component" 1999-07-08 RCSB
+CYS "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_GLN
+#
+_chem_comp.id GLN
+_chem_comp.name GLUTAMINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C5 H10 N2 O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 146.144
+_chem_comp.one_letter_code Q
+_chem_comp.three_letter_code GLN
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+GLN N N N 0 1 N N N -12.869 34.883 120.983 1.858 -0.148 1.125 N GLN 1
+GLN CA CA C 0 1 N N S -12.048 35.305 119.985 0.517 0.451 1.112 CA GLN 2
+GLN C C C 0 1 N N N -10.724 35.797 120.549 -0.236 0.022 2.344 C GLN 3
+GLN O O O 0 1 N N N -9.691 35.852 119.806 -0.005 -1.049 2.851 O GLN 4
+GLN CB CB C 0 1 N N N -12.660 36.476 119.161 -0.236 -0.013 -0.135 CB GLN 5
+GLN CG CG C 0 1 N N N -13.110 37.658 120.071 0.529 0.421 -1.385 CG GLN 6
+GLN CD CD C 0 1 N N N -13.701 38.830 119.321 -0.213 -0.036 -2.614 CD GLN 7
+GLN OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 -1.252 -0.650 -2.500 OE1 GLN 8
+GLN NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 0.277 0.236 -3.839 NE2 GLN 9
+GLN OXT OXT O 0 1 N Y N -10.665 36.169 121.753 -1.165 0.831 2.878 OXT GLN 10
+GLN H H H 0 1 N N N -13.756 34.553 120.604 1.729 -1.148 1.137 H GLN 11
+GLN H2 HN2 H 0 1 N Y N -13.004 35.604 121.691 2.286 0.078 0.240 H2 GLN 12
+GLN HA HA H 0 1 N N N -11.902 34.421 119.320 0.605 1.537 1.099 HA GLN 13
+GLN HB2 1HB H 0 1 N N N -11.958 36.821 118.366 -0.324 -1.100 -0.122 HB2 GLN 14
+GLN HB3 2HB H 0 1 N N N -13.496 36.121 118.514 -1.231 0.431 -0.144 HB3 GLN 15
+GLN HG2 1HG H 0 1 N N N -13.818 37.299 120.853 0.617 1.508 -1.398 HG2 GLN 16
+GLN HG3 2HG H 0 1 N N N -12.266 37.994 120.717 1.524 -0.023 -1.375 HG3 GLN 17
+GLN HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 -0.200 -0.058 -4.630 HE21 GLN 18
+GLN HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 1.109 0.727 -3.930 HE22 GLN 19
+GLN HXT HXT H 0 1 N Y N -9.838 36.476 122.105 -1.649 0.556 3.669 HXT GLN 20
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+GLN N CA SING N N 1
+GLN N H SING N N 2
+GLN N H2 SING N N 3
+GLN CA C SING N N 4
+GLN CA CB SING N N 5
+GLN CA HA SING N N 6
+GLN C O DOUB N N 7
+GLN C OXT SING N N 8
+GLN CB CG SING N N 9
+GLN CB HB2 SING N N 10
+GLN CB HB3 SING N N 11
+GLN CG CD SING N N 12
+GLN CG HG2 SING N N 13
+GLN CG HG3 SING N N 14
+GLN CD OE1 DOUB N N 15
+GLN CD NE2 SING N N 16
+GLN NE2 HE21 SING N N 17
+GLN NE2 HE22 SING N N 18
+GLN OXT HXT SING N N 19
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+GLN SMILES ACDLabs 10.04 "O=C(N)CCC(N)C(=O)O"
+GLN SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(N)=O)C(O)=O"
+GLN SMILES CACTVS 3.341 "N[CH](CCC(N)=O)C(O)=O"
+GLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)[C@@H](C(=O)O)N"
+GLN SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)C(C(=O)O)N"
+GLN InChI InChI 1.03 "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1"
+GLN InChIKey InChI 1.03 ZDXPYRJPNDTMRX-VKHMYHEASA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+GLN "SYSTEMATIC NAME" ACDLabs 10.04 L-glutamine
+GLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2,5-diamino-5-oxo-pentanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+GLN "Create component" 1999-07-08 EBI
+GLN "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_GLU
+#
+_chem_comp.id GLU
+_chem_comp.name "GLUTAMIC ACID"
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C5 H9 N O4"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 147.129
+_chem_comp.one_letter_code E
+_chem_comp.three_letter_code GLU
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+GLU N N N 0 1 N N N 88.261 -7.660 -9.990 1.199 1.867 -0.117 N GLU 1
+GLU CA CA C 0 1 N N S 87.744 -7.276 -11.334 1.138 0.515 0.453 CA GLU 2
+GLU C C C 0 1 N N N 88.474 -6.030 -11.811 2.364 -0.260 0.041 C GLU 3
+GLU O O O 0 1 N N N 88.969 -5.292 -10.943 3.010 0.096 -0.916 O GLU 4
+GLU CB CB C 0 1 N N N 86.234 -7.012 -11.267 -0.113 -0.200 -0.062 CB GLU 5
+GLU CG CG C 0 1 N N N 85.437 -8.194 -10.746 -1.360 0.517 0.461 CG GLU 6
+GLU CD CD C 0 1 N N N 83.937 -7.944 -10.707 -2.593 -0.187 -0.046 CD GLU 7
+GLU OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 -2.485 -1.161 -0.753 OE1 GLU 8
+GLU OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 -3.811 0.269 0.287 OE2 GLU 9
+GLU OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 2.737 -1.345 0.737 OXT GLU 10
+GLU H H H 0 1 N N N 87.785 -8.479 -9.671 1.237 1.834 -1.125 H GLU 11
+GLU H2 HN2 H 0 1 N Y N 89.241 -7.847 -10.051 0.421 2.427 0.197 H2 GLU 12
+GLU HA HA H 0 1 N N N 87.920 -8.099 -12.043 1.098 0.580 1.540 HA GLU 13
+GLU HB2 HB1 H 0 1 N N N 86.064 -6.160 -10.592 -0.117 -0.187 -1.152 HB2 GLU 14
+GLU HB3 HB2 H 0 1 N N N 85.881 -6.781 -12.283 -0.113 -1.231 0.289 HB3 GLU 15
+GLU HG2 HG1 H 0 1 N N N 85.624 -9.052 -11.408 -1.357 0.504 1.551 HG2 GLU 16
+GLU HG3 HG2 H 0 1 N N N 85.775 -8.411 -9.722 -1.360 1.548 0.109 HG3 GLU 17
+GLU HE2 HE2 H 0 1 N N N 82.345 -8.328 -9.951 -4.571 -0.215 -0.062 HE2 GLU 18
+GLU HXT HXT H 0 1 N Y N 89.022 -4.994 -13.178 3.530 -1.809 0.435 HXT GLU 19
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+GLU N CA SING N N 1
+GLU N H SING N N 2
+GLU N H2 SING N N 3
+GLU CA C SING N N 4
+GLU CA CB SING N N 5
+GLU CA HA SING N N 6
+GLU C O DOUB N N 7
+GLU C OXT SING N N 8
+GLU CB CG SING N N 9
+GLU CB HB2 SING N N 10
+GLU CB HB3 SING N N 11
+GLU CG CD SING N N 12
+GLU CG HG2 SING N N 13
+GLU CG HG3 SING N N 14
+GLU CD OE1 DOUB N N 15
+GLU CD OE2 SING N N 16
+GLU OE2 HE2 SING N N 17
+GLU OXT HXT SING N N 18
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+GLU SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(=O)O"
+GLU SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(O)=O)C(O)=O"
+GLU SMILES CACTVS 3.370 "N[CH](CCC(O)=O)C(O)=O"
+GLU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)[C@@H](C(=O)O)N"
+GLU SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)C(C(=O)O)N"
+GLU InChI InChI 1.03 "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1"
+GLU InChIKey InChI 1.03 WHUUTDBJXJRKMK-VKHMYHEASA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+GLU "SYSTEMATIC NAME" ACDLabs 12.01 "L-glutamic acid"
+GLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanylpentanedioic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+GLU "Create component" 1999-07-08 EBI
+GLU "Modify leaving atom flag" 2011-01-28 RCSB
+GLU "Other modification" 2011-02-09 RCSB
+GLU "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_GLY
+#
+_chem_comp.id GLY
+_chem_comp.name GLYCINE
+_chem_comp.type "PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C2 H5 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 75.067
+_chem_comp.one_letter_code G
+_chem_comp.three_letter_code GLY
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+GLY N N N 0 1 N N N 25.463 35.609 47.047 1.931 0.090 -0.034 N GLY 1
+GLY CA CA C 0 1 N N N 25.329 37.024 46.850 0.761 -0.799 -0.008 CA GLY 2
+GLY C C C 0 1 N N N 26.081 37.335 45.572 -0.498 0.029 -0.005 C GLY 3
+GLY O O O 0 1 N N N 27.024 36.627 45.222 -0.429 1.235 -0.023 O GLY 4
+GLY OXT OXT O 0 1 N Y N 25.702 38.256 44.874 -1.697 -0.574 0.018 OXT GLY 5
+GLY H H H 0 1 N N N 25.494 35.150 46.159 1.910 0.738 0.738 H GLY 6
+GLY H2 HN2 H 0 1 N Y N 26.307 35.421 47.549 2.788 -0.442 -0.037 H2 GLY 7
+GLY HA2 HA1 H 0 1 N N N 24.270 37.305 46.757 0.772 -1.440 -0.889 HA2 GLY 8
+GLY HA3 HA2 H 0 1 N N N 25.731 37.590 47.703 0.793 -1.415 0.891 HA3 GLY 9
+GLY HXT HXT H 0 1 N Y N 26.236 38.300 44.090 -2.477 -0.002 0.019 HXT GLY 10
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+GLY N CA SING N N 1
+GLY N H SING N N 2
+GLY N H2 SING N N 3
+GLY CA C SING N N 4
+GLY CA HA2 SING N N 5
+GLY CA HA3 SING N N 6
+GLY C O DOUB N N 7
+GLY C OXT SING N N 8
+GLY OXT HXT SING N N 9
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+GLY SMILES ACDLabs 10.04 "O=C(O)CN"
+GLY SMILES_CANONICAL CACTVS 3.341 "NCC(O)=O"
+GLY SMILES CACTVS 3.341 "NCC(O)=O"
+GLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)N"
+GLY SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)N"
+GLY InChI InChI 1.03 "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)"
+GLY InChIKey InChI 1.03 DHMQDGOQFOQNFH-UHFFFAOYSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+GLY "SYSTEMATIC NAME" ACDLabs 10.04 glycine
+GLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+GLY "Create component" 1999-07-08 RCSB
+GLY "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_ILE
+#
+_chem_comp.id ILE
+_chem_comp.name ISOLEUCINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C6 H13 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 131.173
+_chem_comp.one_letter_code I
+_chem_comp.three_letter_code ILE
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+ILE N N N 0 1 N N N 52.625 76.235 68.049 -1.944 0.335 -0.343 N ILE 1
+ILE CA CA C 0 1 N N S 52.964 77.620 67.705 -0.487 0.519 -0.369 CA ILE 2
+ILE C C C 0 1 N N N 51.910 78.234 66.791 0.066 -0.032 -1.657 C ILE 3
+ILE O O O 0 1 N N N 51.409 77.508 65.911 -0.484 -0.958 -2.203 O ILE 4
+ILE CB CB C 0 1 N N S 54.346 77.727 66.970 0.140 -0.219 0.814 CB ILE 5
+ILE CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 -0.421 0.341 2.122 CG1 ILE 6
+ILE CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 1.658 -0.027 0.788 CG2 ILE 7
+ILE CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 0.206 -0.397 3.305 CD1 ILE 8
+ILE OXT OXT O 0 1 N Y N 51.631 79.444 66.958 1.171 0.504 -2.197 OXT ILE 9
+ILE H H H 0 1 N N N 53.330 75.824 68.660 -2.112 -0.656 -0.410 H ILE 10
+ILE H2 HN2 H 0 1 N Y N 52.475 75.667 67.215 -2.256 0.622 0.572 H2 ILE 11
+ILE HA HA H 0 1 N N N 53.012 78.169 68.673 -0.253 1.582 -0.299 HA ILE 12
+ILE HB HB H 0 1 N N N 55.082 77.082 67.504 -0.092 -1.281 0.744 HB ILE 13
+ILE HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 -1.502 0.204 2.141 HG12 ILE 14
+ILE HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 -0.188 1.403 2.192 HG13 ILE 15
+ILE HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 1.891 1.034 0.857 HG21 ILE 16
+ILE HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 2.105 -0.554 1.631 HG22 ILE 17
+ILE HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 2.059 -0.427 -0.143 HG23 ILE 18
+ILE HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 -0.193 0.001 4.237 HD11 ILE 19
+ILE HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 -0.026 -1.460 3.235 HD12 ILE 20
+ILE HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 1.287 -0.261 3.286 HD13 ILE 21
+ILE HXT HXT H 0 1 N Y N 50.974 79.826 66.388 1.527 0.150 -3.024 HXT ILE 22
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+ILE N CA SING N N 1
+ILE N H SING N N 2
+ILE N H2 SING N N 3
+ILE CA C SING N N 4
+ILE CA CB SING N N 5
+ILE CA HA SING N N 6
+ILE C O DOUB N N 7
+ILE C OXT SING N N 8
+ILE CB CG1 SING N N 9
+ILE CB CG2 SING N N 10
+ILE CB HB SING N N 11
+ILE CG1 CD1 SING N N 12
+ILE CG1 HG12 SING N N 13
+ILE CG1 HG13 SING N N 14
+ILE CG2 HG21 SING N N 15
+ILE CG2 HG22 SING N N 16
+ILE CG2 HG23 SING N N 17
+ILE CD1 HD11 SING N N 18
+ILE CD1 HD12 SING N N 19
+ILE CD1 HD13 SING N N 20
+ILE OXT HXT SING N N 21
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+ILE SMILES ACDLabs 10.04 "O=C(O)C(N)C(C)CC"
+ILE SMILES_CANONICAL CACTVS 3.341 "CC[C at H](C)[C at H](N)C(O)=O"
+ILE SMILES CACTVS 3.341 "CC[CH](C)[CH](N)C(O)=O"
+ILE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C at H](C)[C@@H](C(=O)O)N"
+ILE SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)O)N"
+ILE InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1"
+ILE InChIKey InChI 1.03 AGPKZVBTJJNPAG-WHFBIAKZSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+ILE "SYSTEMATIC NAME" ACDLabs 10.04 L-isoleucine
+ILE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-methyl-pentanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+ILE "Create component" 1999-07-08 RCSB
+ILE "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_LEU
+#
+_chem_comp.id LEU
+_chem_comp.name LEUCINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C6 H13 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 131.173
+_chem_comp.one_letter_code L
+_chem_comp.three_letter_code LEU
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+LEU N N N 0 1 N N N 16.293 15.907 52.123 -1.661 0.627 -0.406 N LEU 1
+LEU CA CA C 0 1 N N S 15.121 16.772 51.804 -0.205 0.441 -0.467 CA LEU 2
+LEU C C C 0 1 N N N 13.865 15.975 51.517 0.180 -0.055 -1.836 C LEU 3
+LEU O O O 0 1 N N N 12.808 16.576 51.643 -0.591 -0.731 -2.474 O LEU 4
+LEU CB CB C 0 1 N N N 15.395 17.657 50.575 0.221 -0.583 0.585 CB LEU 5
+LEU CG CG C 0 1 N N N 16.407 18.798 50.632 -0.170 -0.079 1.976 CG LEU 6
+LEU CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 0.256 -1.104 3.029 CD1 LEU 7
+LEU CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 0.526 1.254 2.250 CD2 LEU 8
+LEU OXT OXT O 0 1 N Y N 13.877 14.786 51.211 1.382 0.254 -2.348 OXT LEU 9
+LEU H H H 0 1 N N N 17.138 16.443 52.316 -2.077 -0.272 -0.592 H LEU 10
+LEU H2 HN2 H 0 1 N Y N 16.454 15.223 51.383 -1.884 0.858 0.550 H2 LEU 11
+LEU HA HA H 0 1 N N N 14.962 17.396 52.714 0.291 1.391 -0.271 HA LEU 12
+LEU HB2 1HB H 0 1 N N N 15.673 16.990 49.725 1.301 -0.722 0.540 HB2 LEU 13
+LEU HB3 2HB H 0 1 N N N 14.421 18.076 50.228 -0.275 -1.534 0.390 HB3 LEU 14
+LEU HG HG H 0 1 N N N 16.148 19.623 49.927 -1.250 0.058 2.021 HG LEU 15
+LEU HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 -0.022 -0.745 4.019 HD11 LEU 16
+LEU HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 -0.240 -2.055 2.833 HD12 LEU 17
+LEU HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 1.336 -1.243 2.984 HD13 LEU 18
+LEU HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 1.606 1.115 2.205 HD21 LEU 19
+LEU HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 0.222 1.984 1.500 HD22 LEU 20
+LEU HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 0.247 1.613 3.241 HD23 LEU 21
+LEU HXT HXT H 0 1 N Y N 13.089 14.286 51.031 1.630 -0.064 -3.226 HXT LEU 22
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+LEU N CA SING N N 1
+LEU N H SING N N 2
+LEU N H2 SING N N 3
+LEU CA C SING N N 4
+LEU CA CB SING N N 5
+LEU CA HA SING N N 6
+LEU C O DOUB N N 7
+LEU C OXT SING N N 8
+LEU CB CG SING N N 9
+LEU CB HB2 SING N N 10
+LEU CB HB3 SING N N 11
+LEU CG CD1 SING N N 12
+LEU CG CD2 SING N N 13
+LEU CG HG SING N N 14
+LEU CD1 HD11 SING N N 15
+LEU CD1 HD12 SING N N 16
+LEU CD1 HD13 SING N N 17
+LEU CD2 HD21 SING N N 18
+LEU CD2 HD22 SING N N 19
+LEU CD2 HD23 SING N N 20
+LEU OXT HXT SING N N 21
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+LEU SMILES ACDLabs 10.04 "O=C(O)C(N)CC(C)C"
+LEU SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C at H](N)C(O)=O"
+LEU SMILES CACTVS 3.341 "CC(C)C[CH](N)C(O)=O"
+LEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)O)N"
+LEU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)N"
+LEU InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1"
+LEU InChIKey InChI 1.03 ROHFNLRQFUQHCH-YFKPBYRVSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+LEU "SYSTEMATIC NAME" ACDLabs 10.04 L-leucine
+LEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methyl-pentanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+LEU "Create component" 1999-07-08 EBI
+LEU "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_LYS
+#
+_chem_comp.id LYS
+_chem_comp.name LYSINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C6 H15 N2 O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 1
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 147.195
+_chem_comp.one_letter_code K
+_chem_comp.three_letter_code LYS
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+LYS N N N 0 1 N N N 37.577 40.385 -3.968 1.422 1.796 0.198 N LYS 1
+LYS CA CA C 0 1 N N S 38.631 39.459 -4.356 1.394 0.355 0.484 CA LYS 2
+LYS C C C 0 1 N N N 38.094 38.304 -5.212 2.657 -0.284 -0.032 C LYS 3
+LYS O O O 0 1 N N N 36.873 38.235 -5.490 3.316 0.275 -0.876 O LYS 4
+LYS CB CB C 0 1 N N N 39.374 38.919 -3.139 0.184 -0.278 -0.206 CB LYS 5
+LYS CG CG C 0 1 N N N 38.523 38.111 -2.181 -1.102 0.282 0.407 CG LYS 6
+LYS CD CD C 0 1 N N N 39.164 36.749 -1.903 -2.313 -0.351 -0.283 CD LYS 7
+LYS CE CE C 0 1 N N N 38.106 35.761 -1.382 -3.598 0.208 0.329 CE LYS 8
+LYS NZ NZ N 1 1 N N N 37.176 36.546 -0.539 -4.761 -0.400 -0.332 NZ LYS 9
+LYS OXT OXT O 0 1 N Y N 38.961 37.678 -5.886 3.050 -1.476 0.446 OXT LYS 10
+LYS H H H 0 1 N N N 37.933 41.152 -3.399 1.489 1.891 -0.804 H LYS 11
+LYS H2 HN2 H 0 1 N Y N 36.812 39.900 -3.498 0.521 2.162 0.464 H2 LYS 12
+LYS HA HA H 0 1 N N N 39.352 40.037 -4.979 1.322 0.200 1.560 HA LYS 13
+LYS HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 0.210 -0.047 -1.270 HB2 LYS 14
+LYS HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 0.211 -1.359 -0.068 HB3 LYS 15
+LYS HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 -1.128 0.050 1.471 HG2 LYS 16
+LYS HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 -1.130 1.363 0.269 HG3 LYS 17
+LYS HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 -2.287 -0.120 -1.348 HD2 LYS 18
+LYS HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 -2.285 -1.432 -0.145 HD3 LYS 19
+LYS HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 -3.625 -0.023 1.394 HE2 LYS 20
+LYS HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 -3.626 1.289 0.192 HE3 LYS 21
+LYS HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 -4.736 -0.185 -1.318 HZ1 LYS 22
+LYS HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 -4.735 -1.400 -0.205 HZ2 LYS 23
+LYS HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 -5.609 -0.031 0.071 HZ3 LYS 24
+LYS HXT HXT H 0 1 N Y N 38.628 36.963 -6.415 3.861 -1.886 0.115 HXT LYS 25
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+LYS N CA SING N N 1
+LYS N H SING N N 2
+LYS N H2 SING N N 3
+LYS CA C SING N N 4
+LYS CA CB SING N N 5
+LYS CA HA SING N N 6
+LYS C O DOUB N N 7
+LYS C OXT SING N N 8
+LYS CB CG SING N N 9
+LYS CB HB2 SING N N 10
+LYS CB HB3 SING N N 11
+LYS CG CD SING N N 12
+LYS CG HG2 SING N N 13
+LYS CG HG3 SING N N 14
+LYS CD CE SING N N 15
+LYS CD HD2 SING N N 16
+LYS CD HD3 SING N N 17
+LYS CE NZ SING N N 18
+LYS CE HE2 SING N N 19
+LYS CE HE3 SING N N 20
+LYS NZ HZ1 SING N N 21
+LYS NZ HZ2 SING N N 22
+LYS NZ HZ3 SING N N 23
+LYS OXT HXT SING N N 24
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+LYS SMILES ACDLabs 10.04 "O=C(O)C(N)CCCC[NH3+]"
+LYS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCC[NH3+])C(O)=O"
+LYS SMILES CACTVS 3.341 "N[CH](CCCC[NH3+])C(O)=O"
+LYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC[NH3+])C[C@@H](C(=O)O)N"
+LYS SMILES "OpenEye OEToolkits" 1.5.0 "C(CC[NH3+])CC(C(=O)O)N"
+LYS InChI InChI 1.03 "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1"
+LYS InChIKey InChI 1.03 KDXKERNSBIXSRK-YFKPBYRVSA-O
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+LYS "SYSTEMATIC NAME" ACDLabs 10.04 6-ammonio-L-norleucine
+LYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]azanium"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+LYS "Create component" 1999-07-08 RCSB
+LYS "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_MET
+#
+_chem_comp.id MET
+_chem_comp.name METHIONINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C5 H11 N O2 S"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 149.211
+_chem_comp.one_letter_code M
+_chem_comp.three_letter_code MET
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+MET N N N 0 1 N N N 16.161 15.756 51.903 -1.816 0.142 -1.166 N MET 1
+MET CA CA C 0 1 N N S 15.084 16.739 51.596 -0.392 0.499 -1.214 CA MET 2
+MET C C C 0 1 N N N 13.846 15.930 51.367 0.206 0.002 -2.504 C MET 3
+MET O O O 0 1 N N N 12.795 16.510 51.424 -0.236 -0.989 -3.033 O MET 4
+MET CB CB C 0 1 N N N 15.401 17.530 50.317 0.334 -0.145 -0.032 CB MET 5
+MET CG CG C 0 1 N N N 16.183 18.846 50.502 -0.273 0.359 1.277 CG MET 6
+MET SD SD S 0 1 N N N 17.852 18.653 51.063 0.589 -0.405 2.678 SD MET 7
+MET CE CE C 0 1 N N N 18.614 17.814 49.556 -0.314 0.353 4.056 CE MET 8
+MET OXT OXT O 0 1 N Y N 13.865 14.721 51.154 1.232 0.661 -3.066 OXT MET 9
+MET H H H 0 1 N N N 17.004 16.307 52.059 -1.865 -0.864 -1.220 H MET 10
+MET H2 HN2 H 0 1 N Y N 16.270 15.035 51.189 -2.149 0.399 -0.248 H2 MET 11
+MET HA HA H 0 1 N N N 14.975 17.472 52.429 -0.287 1.582 -1.158 HA MET 12
+MET HB2 1HB H 0 1 N N N 15.935 16.873 49.591 1.391 0.119 -0.068 HB2 MET 13
+MET HB3 2HB H 0 1 N N N 14.459 17.728 49.754 0.229 -1.229 -0.088 HB3 MET 14
+MET HG2 1HG H 0 1 N N N 16.160 19.442 49.560 -1.330 0.094 1.313 HG2 MET 15
+MET HG3 2HG H 0 1 N N N 15.625 19.532 51.181 -0.168 1.442 1.333 HG3 MET 16
+MET HE1 1HE H 0 1 N N N 19.664 17.692 49.909 0.090 -0.010 5.000 HE1 MET 17
+MET HE2 2HE H 0 1 N N N 18.107 16.882 49.211 -0.207 1.436 4.008 HE2 MET 18
+MET HE3 3HE H 0 1 N N N 18.487 18.349 48.586 -1.369 0.088 3.988 HE3 MET 19
+MET HXT HXT H 0 1 N Y N 13.079 14.207 51.008 1.616 0.342 -3.894 HXT MET 20
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+MET N CA SING N N 1
+MET N H SING N N 2
+MET N H2 SING N N 3
+MET CA C SING N N 4
+MET CA CB SING N N 5
+MET CA HA SING N N 6
+MET C O DOUB N N 7
+MET C OXT SING N N 8
+MET CB CG SING N N 9
+MET CB HB2 SING N N 10
+MET CB HB3 SING N N 11
+MET CG SD SING N N 12
+MET CG HG2 SING N N 13
+MET CG HG3 SING N N 14
+MET SD CE SING N N 15
+MET CE HE1 SING N N 16
+MET CE HE2 SING N N 17
+MET CE HE3 SING N N 18
+MET OXT HXT SING N N 19
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+MET SMILES ACDLabs 10.04 "O=C(O)C(N)CCSC"
+MET SMILES_CANONICAL CACTVS 3.341 "CSCC[C at H](N)C(O)=O"
+MET SMILES CACTVS 3.341 "CSCC[CH](N)C(O)=O"
+MET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C(=O)O)N"
+MET SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C(=O)O)N"
+MET InChI InChI 1.03 "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"
+MET InChIKey InChI 1.03 FFEARJCKVFRZRR-BYPYZUCNSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+MET "SYSTEMATIC NAME" ACDLabs 10.04 L-methionine
+MET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methylsulfanyl-butanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+MET "Create component" 1999-07-08 EBI
+MET "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_PHE
+#
+_chem_comp.id PHE
+_chem_comp.name PHENYLALANINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C9 H11 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 165.189
+_chem_comp.one_letter_code F
+_chem_comp.three_letter_code PHE
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+PHE N N N 0 1 N N N 3.260 22.302 6.000 1.317 0.962 1.014 N PHE 1
+PHE CA CA C 0 1 N N S 4.252 21.272 5.710 -0.020 0.426 1.300 CA PHE 2
+PHE C C C 0 1 N N N 5.559 21.899 5.229 -0.109 0.047 2.756 C PHE 3
+PHE O O O 0 1 N N N 5.836 21.838 4.012 0.879 -0.317 3.346 O PHE 4
+PHE CB CB C 0 1 N N N 3.708 20.298 4.656 -0.270 -0.809 0.434 CB PHE 5
+PHE CG CG C 0 1 Y N N 4.596 19.106 4.406 -0.181 -0.430 -1.020 CG PHE 6
+PHE CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 1.031 -0.498 -1.680 CD1 PHE 7
+PHE CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 -1.314 -0.018 -1.698 CD2 PHE 8
+PHE CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 1.112 -0.150 -3.015 CE1 PHE 9
+PHE CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 -1.231 0.333 -3.032 CE2 PHE 10
+PHE CZ CZ C 0 1 Y N N 6.193 16.860 3.932 -0.018 0.265 -3.691 CZ PHE 11
+PHE OXT OXT O 0 1 N Y N 6.283 22.460 6.079 -1.286 0.113 3.396 OXT PHE 12
+PHE H H H 0 1 N N N 2.387 21.883 6.321 1.975 0.230 1.235 H PHE 13
+PHE H2 HN2 H 0 1 N Y N 3.111 22.918 5.201 1.365 1.104 0.017 H2 PHE 14
+PHE HA HA H 0 1 N N N 4.460 20.708 6.649 -0.770 1.184 1.076 HA PHE 15
+PHE HB2 1HB H 0 1 N N N 2.676 19.968 4.922 0.480 -1.568 0.659 HB2 PHE 16
+PHE HB3 2HB H 0 1 N N N 3.493 20.833 3.701 -1.262 -1.207 0.646 HB3 PHE 17
+PHE HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 1.915 -0.824 -1.152 HD1 PHE 18
+PHE HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 -2.262 0.034 -1.183 HD2 PHE 19
+PHE HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 2.060 -0.203 -3.530 HE1 PHE 20
+PHE HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 -2.116 0.659 -3.560 HE2 PHE 21
+PHE HZ HZ H 0 1 N N N 6.822 15.974 3.741 0.045 0.538 -4.734 HZ PHE 22
+PHE HXT HXT H 0 1 N Y N 7.096 22.850 5.779 -1.343 -0.130 4.330 HXT PHE 23
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+PHE N CA SING N N 1
+PHE N H SING N N 2
+PHE N H2 SING N N 3
+PHE CA C SING N N 4
+PHE CA CB SING N N 5
+PHE CA HA SING N N 6
+PHE C O DOUB N N 7
+PHE C OXT SING N N 8
+PHE CB CG SING N N 9
+PHE CB HB2 SING N N 10
+PHE CB HB3 SING N N 11
+PHE CG CD1 DOUB Y N 12
+PHE CG CD2 SING Y N 13
+PHE CD1 CE1 SING Y N 14
+PHE CD1 HD1 SING N N 15
+PHE CD2 CE2 DOUB Y N 16
+PHE CD2 HD2 SING N N 17
+PHE CE1 CZ DOUB Y N 18
+PHE CE1 HE1 SING N N 19
+PHE CE2 CZ SING Y N 20
+PHE CE2 HE2 SING N N 21
+PHE CZ HZ SING N N 22
+PHE OXT HXT SING N N 23
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+PHE SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ccccc1"
+PHE SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccccc1)C(O)=O"
+PHE SMILES CACTVS 3.341 "N[CH](Cc1ccccc1)C(O)=O"
+PHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)O)N"
+PHE SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)N"
+PHE InChI InChI 1.03 "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1"
+PHE InChIKey InChI 1.03 COLNVLDHVKWLRT-QMMMGPOBSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+PHE "SYSTEMATIC NAME" ACDLabs 10.04 L-phenylalanine
+PHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phenyl-propanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+PHE "Create component" 1999-07-08 EBI
+PHE "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_PRO
+#
+_chem_comp.id PRO
+_chem_comp.name PROLINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C5 H9 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 115.130
+_chem_comp.one_letter_code P
+_chem_comp.three_letter_code PRO
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+PRO N N N 0 1 N N N 39.165 37.768 82.966 -0.816 1.108 0.254 N PRO 1
+PRO CA CA C 0 1 N N S 38.579 38.700 82.008 0.001 -0.107 0.509 CA PRO 2
+PRO C C C 0 1 N N N 37.217 39.126 82.515 1.408 0.091 0.005 C PRO 3
+PRO O O O 0 1 N N N 36.256 38.332 82.370 1.650 0.980 -0.777 O PRO 4
+PRO CB CB C 0 1 N N N 38.491 37.874 80.720 -0.703 -1.227 -0.286 CB PRO 5
+PRO CG CG C 0 1 N N N 38.311 36.445 81.200 -2.163 -0.753 -0.439 CG PRO 6
+PRO CD CD C 0 1 N N N 38.958 36.358 82.579 -2.218 0.614 0.276 CD PRO 7
+PRO OXT OXT O 0 1 N Y N 37.131 40.263 83.047 2.391 -0.721 0.424 OXT PRO 8
+PRO H HT1 H 0 1 N Y N 40.152 37.928 82.959 -0.707 1.708 1.057 H PRO 9
+PRO HA HA H 0 1 N N N 39.160 39.638 81.850 0.009 -0.343 1.573 HA PRO 10
+PRO HB2 1HB H 0 1 N N N 37.703 38.219 80.010 -0.240 -1.345 -1.266 HB2 PRO 11
+PRO HB3 2HB H 0 1 N N N 39.352 38.017 80.027 -0.666 -2.165 0.267 HB3 PRO 12
+PRO HG2 1HG H 0 1 N N N 37.247 36.109 81.191 -2.416 -0.638 -1.493 HG2 PRO 13
+PRO HG3 2HG H 0 1 N N N 38.703 35.687 80.482 -2.843 -1.458 0.040 HG3 PRO 14
+PRO HD2 1HD H 0 1 N N N 38.378 35.759 83.320 -2.872 1.300 -0.263 HD2 PRO 15
+PRO HD3 2HD H 0 1 N N N 39.880 35.732 82.614 -2.559 0.492 1.304 HD3 PRO 16
+PRO HXT HXT H 0 1 N Y N 36.276 40.530 83.365 3.293 -0.594 0.101 HXT PRO 17
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+PRO N CA SING N N 1
+PRO N CD SING N N 2
+PRO N H SING N N 3
+PRO CA C SING N N 4
+PRO CA CB SING N N 5
+PRO CA HA SING N N 6
+PRO C O DOUB N N 7
+PRO C OXT SING N N 8
+PRO CB CG SING N N 9
+PRO CB HB2 SING N N 10
+PRO CB HB3 SING N N 11
+PRO CG CD SING N N 12
+PRO CG HG2 SING N N 13
+PRO CG HG3 SING N N 14
+PRO CD HD2 SING N N 15
+PRO CD HD3 SING N N 16
+PRO OXT HXT SING N N 17
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+PRO SMILES ACDLabs 10.04 "O=C(O)C1NCCC1"
+PRO SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1CCCN1"
+PRO SMILES CACTVS 3.341 "OC(=O)[CH]1CCCN1"
+PRO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C at H](NC1)C(=O)O"
+PRO SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(NC1)C(=O)O"
+PRO InChI InChI 1.03 "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1"
+PRO InChIKey InChI 1.03 ONIBWKKTOPOVIA-BYPYZUCNSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+PRO "SYSTEMATIC NAME" ACDLabs 10.04 L-proline
+PRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-pyrrolidine-2-carboxylic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+PRO "Create component" 1999-07-08 RCSB
+PRO "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_SER
+#
+_chem_comp.id SER
+_chem_comp.name SERINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C3 H7 N O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces SEG
+_chem_comp.formula_weight 105.093
+_chem_comp.one_letter_code S
+_chem_comp.three_letter_code SER
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+SER N N N 0 1 N N N 88.198 -7.658 -9.979 1.525 0.493 -0.608 N SER 1
+SER CA CA C 0 1 N N S 87.782 -7.276 -11.358 0.100 0.469 -0.252 CA SER 2
+SER C C C 0 1 N N N 88.571 -6.062 -11.818 -0.053 0.004 1.173 C SER 3
+SER O O O 0 1 N N N 89.008 -5.296 -10.944 0.751 -0.760 1.649 O SER 4
+SER CB CB C 0 1 N N N 86.286 -6.966 -11.391 -0.642 -0.489 -1.184 CB SER 5
+SER OG OG O 0 1 N N N 85.543 -8.096 -10.989 -0.496 -0.049 -2.535 OG SER 6
+SER OXT OXT O 0 1 N Y N 88.737 -5.884 -13.035 -1.084 0.440 1.913 OXT SER 7
+SER H H H 0 1 N N N 87.668 -8.473 -9.670 1.867 -0.449 -0.499 H SER 8
+SER H2 HN2 H 0 1 N Y N 88.118 -6.879 -9.325 1.574 0.707 -1.593 H2 SER 9
+SER HA HA H 0 1 N N N 87.988 -8.129 -12.045 -0.316 1.471 -0.354 HA SER 10
+SER HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 -0.225 -1.491 -1.081 HB2 SER 11
+SER HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 -1.699 -0.507 -0.920 HB3 SER 12
+SER HG HG H 0 1 N N N 84.613 -7.903 -11.009 -0.978 -0.679 -3.088 HG SER 13
+SER HXT HXT H 0 1 N Y N 89.230 -5.124 -13.322 -1.183 0.142 2.828 HXT SER 14
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+SER N CA SING N N 1
+SER N H SING N N 2
+SER N H2 SING N N 3
+SER CA C SING N N 4
+SER CA CB SING N N 5
+SER CA HA SING N N 6
+SER C O DOUB N N 7
+SER C OXT SING N N 8
+SER CB OG SING N N 9
+SER CB HB2 SING N N 10
+SER CB HB3 SING N N 11
+SER OG HG SING N N 12
+SER OXT HXT SING N N 13
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+SER SMILES ACDLabs 10.04 "O=C(O)C(N)CO"
+SER SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO)C(O)=O"
+SER SMILES CACTVS 3.341 "N[CH](CO)C(O)=O"
+SER SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)O"
+SER SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)O"
+SER InChI InChI 1.03 "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1"
+SER InChIKey InChI 1.03 MTCFGRXMJLQNBG-REOHCLBHSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+SER "SYSTEMATIC NAME" ACDLabs 10.04 L-serine
+SER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-hydroxy-propanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+SER "Create component" 1999-07-08 RCSB
+SER "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_THR
+#
+_chem_comp.id THR
+_chem_comp.name THREONINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C4 H9 N O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 119.119
+_chem_comp.one_letter_code T
+_chem_comp.three_letter_code THR
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+THR N N N 0 1 N N N 36.241 32.034 31.861 1.543 -0.702 0.430 N THR 1
+THR CA CA C 0 1 N N S 35.010 31.223 31.876 0.122 -0.706 0.056 CA THR 2
+THR C C C 0 1 N N N 35.213 30.209 30.769 -0.038 -0.090 -1.309 C THR 3
+THR O O O 0 1 N N N 35.564 30.621 29.635 0.732 0.761 -1.683 O THR 4
+THR CB CB C 0 1 N N R 33.755 32.073 31.570 -0.675 0.104 1.079 CB THR 5
+THR OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 -0.193 1.448 1.103 OG1 THR 6
+THR CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 -0.511 -0.521 2.466 CG2 THR 7
+THR OXT OXT O 0 1 N Y N 35.042 29.014 31.057 -1.039 -0.488 -2.110 OXT THR 8
+THR H H H 0 1 N N N 36.104 32.716 32.606 1.839 0.261 0.434 H THR 9
+THR H2 HN2 H 0 1 N Y N 36.457 32.445 30.953 1.593 -1.025 1.385 H2 THR 10
+THR HA HA H 0 1 N N N 34.842 30.763 32.878 -0.245 -1.732 0.038 HA THR 11
+THR HB HB H 0 1 N N N 33.792 32.367 30.495 -1.729 0.101 0.802 HB THR 12
+THR HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 0.740 1.406 1.352 HG1 THR 13
+THR HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 -1.080 0.056 3.194 HG21 THR 14
+THR HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 -0.879 -1.547 2.448 HG22 THR 15
+THR HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 0.542 -0.518 2.743 HG23 THR 16
+THR HXT HXT H 0 1 N Y N 35.169 28.378 30.362 -1.143 -0.092 -2.986 HXT THR 17
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+THR N CA SING N N 1
+THR N H SING N N 2
+THR N H2 SING N N 3
+THR CA C SING N N 4
+THR CA CB SING N N 5
+THR CA HA SING N N 6
+THR C O DOUB N N 7
+THR C OXT SING N N 8
+THR CB OG1 SING N N 9
+THR CB CG2 SING N N 10
+THR CB HB SING N N 11
+THR OG1 HG1 SING N N 12
+THR CG2 HG21 SING N N 13
+THR CG2 HG22 SING N N 14
+THR CG2 HG23 SING N N 15
+THR OXT HXT SING N N 16
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+THR SMILES ACDLabs 10.04 "O=C(O)C(N)C(O)C"
+THR SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C at H](N)C(O)=O"
+THR SMILES CACTVS 3.341 "C[CH](O)[CH](N)C(O)=O"
+THR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C at H]([C@@H](C(=O)O)N)O"
+THR SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)O"
+THR InChI InChI 1.03 "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1"
+THR InChIKey InChI 1.03 AYFVYJQAPQTCCC-GBXIJSLDSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+THR "SYSTEMATIC NAME" ACDLabs 10.04 L-threonine
+THR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-amino-3-hydroxy-butanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+THR "Create component" 1999-07-08 EBI
+THR "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_TRP
+#
+_chem_comp.id TRP
+_chem_comp.name TRYPTOPHAN
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C11 H12 N2 O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces LTR
+_chem_comp.formula_weight 204.225
+_chem_comp.one_letter_code W
+_chem_comp.three_letter_code TRP
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+TRP N N N 0 1 N N N 74.708 60.512 32.843 1.278 1.121 2.059 N TRP 1
+TRP CA CA C 0 1 N N S 74.400 61.735 32.114 -0.008 0.417 1.970 CA TRP 2
+TRP C C C 0 1 N N N 73.588 61.411 30.840 -0.490 0.076 3.357 C TRP 3
+TRP O O O 0 1 N N N 72.939 62.292 30.277 0.308 -0.130 4.240 O TRP 4
+TRP CB CB C 0 1 N N N 75.684 62.473 31.706 0.168 -0.868 1.161 CB TRP 5
+TRP CG CG C 0 1 Y N N 76.675 62.727 32.832 0.650 -0.526 -0.225 CG TRP 6
+TRP CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 1.928 -0.418 -0.622 CD1 TRP 7
+TRP CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 -0.186 -0.256 -1.396 CD2 TRP 8
+TRP NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 1.978 -0.095 -1.951 NE1 TRP 9
+TRP CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 0.701 0.014 -2.454 CE2 TRP 10
+TRP CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 -1.564 -0.210 -1.615 CE3 TRP 11
+TRP CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 0.190 0.314 -3.712 CZ2 TRP 12
+TRP CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 -2.044 0.086 -2.859 CZ3 TRP 13
+TRP CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 -1.173 0.348 -3.907 CH2 TRP 14
+TRP OXT OXT O 0 1 N Y N 73.495 60.470 30.438 -1.806 0.001 3.610 OXT TRP 15
+TRP H H H 0 1 N N N 75.244 60.725 33.684 1.921 0.493 2.518 H TRP 16
+TRP H2 HN2 H 0 1 N Y N 75.182 59.827 32.253 1.611 1.237 1.113 H2 TRP 17
+TRP HA HA H 0 1 N N N 73.801 62.387 32.790 -0.740 1.058 1.479 HA TRP 18
+TRP HB2 1HB H 0 1 N N N 76.185 61.933 30.869 0.900 -1.509 1.652 HB2 TRP 19
+TRP HB3 2HB H 0 1 N N N 75.429 63.431 31.197 -0.786 -1.390 1.095 HB3 TRP 20
+TRP HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 2.789 -0.564 0.012 HD1 TRP 21
+TRP HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 2.791 0.036 -2.462 HE1 TRP 22
+TRP HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 -2.248 -0.413 -0.804 HE3 TRP 23
+TRP HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 0.860 0.521 -4.534 HZ2 TRP 24
+TRP HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 -3.110 0.116 -3.029 HZ3 TRP 25
+TRP HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 -1.567 0.582 -4.885 HH2 TRP 26
+TRP HXT HXT H 0 1 N Y N 72.995 60.270 29.654 -2.115 -0.217 4.500 HXT TRP 27
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+TRP N CA SING N N 1
+TRP N H SING N N 2
+TRP N H2 SING N N 3
+TRP CA C SING N N 4
+TRP CA CB SING N N 5
+TRP CA HA SING N N 6
+TRP C O DOUB N N 7
+TRP C OXT SING N N 8
+TRP CB CG SING N N 9
+TRP CB HB2 SING N N 10
+TRP CB HB3 SING N N 11
+TRP CG CD1 DOUB Y N 12
+TRP CG CD2 SING Y N 13
+TRP CD1 NE1 SING Y N 14
+TRP CD1 HD1 SING N N 15
+TRP CD2 CE2 DOUB Y N 16
+TRP CD2 CE3 SING Y N 17
+TRP NE1 CE2 SING Y N 18
+TRP NE1 HE1 SING N N 19
+TRP CE2 CZ2 SING Y N 20
+TRP CE3 CZ3 DOUB Y N 21
+TRP CE3 HE3 SING N N 22
+TRP CZ2 CH2 DOUB Y N 23
+TRP CZ2 HZ2 SING N N 24
+TRP CZ3 CH2 SING Y N 25
+TRP CZ3 HZ3 SING N N 26
+TRP CH2 HH2 SING N N 27
+TRP OXT HXT SING N N 28
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+TRP SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1ccccc1nc2"
+TRP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O"
+TRP SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2ccccc12)C(O)=O"
+TRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N"
+TRP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N"
+TRP InChI InChI 1.03 "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1"
+TRP InChIKey InChI 1.03 QIVBCDIJIAJPQS-VIFPVBQESA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+TRP "SYSTEMATIC NAME" ACDLabs 10.04 L-tryptophan
+TRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+TRP "Create component" 1999-07-08 EBI
+TRP "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_TYR
+#
+_chem_comp.id TYR
+_chem_comp.name TYROSINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C9 H11 N O3"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 181.189
+_chem_comp.one_letter_code Y
+_chem_comp.three_letter_code TYR
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+TYR N N N 0 1 N N N 5.005 5.256 15.563 1.320 0.952 1.428 N TYR 1
+TYR CA CA C 0 1 N N S 5.326 6.328 16.507 -0.018 0.429 1.734 CA TYR 2
+TYR C C C 0 1 N N N 4.742 7.680 16.116 -0.103 0.094 3.201 C TYR 3
+TYR O O O 0 1 N N N 4.185 8.411 16.947 0.886 -0.254 3.799 O TYR 4
+TYR CB CB C 0 1 N N N 6.836 6.389 16.756 -0.274 -0.831 0.907 CB TYR 5
+TYR CG CG C 0 1 Y N N 7.377 5.438 17.795 -0.189 -0.496 -0.559 CG TYR 6
+TYR CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 1.022 -0.589 -1.219 CD1 TYR 7
+TYR CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 -1.324 -0.102 -1.244 CD2 TYR 8
+TYR CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 1.103 -0.282 -2.563 CE1 TYR 9
+TYR CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 -1.247 0.210 -2.587 CE2 TYR 10
+TYR CZ CZ C 0 1 Y N N 8.439 3.756 19.805 -0.032 0.118 -3.252 CZ TYR 11
+TYR OH OH O 0 1 N N N 8.954 2.936 20.781 0.044 0.420 -4.574 OH TYR 12
+TYR OXT OXT O 0 1 N Y N 4.840 8.051 14.829 -1.279 0.184 3.842 OXT TYR 13
+TYR H H H 0 1 N N N 5.621 4.925 15.064 1.977 0.225 1.669 H TYR 14
+TYR H2 HN2 H 0 1 N Y N 5.288 5.511 14.617 1.365 1.063 0.426 H2 TYR 15
+TYR HA HA H 0 1 N N N 4.913 6.081 17.361 -0.767 1.183 1.489 HA TYR 16
+TYR HB2 1HB H 0 1 N N N 7.289 6.213 15.916 0.473 -1.585 1.152 HB2 TYR 17
+TYR HB3 2HB H 0 1 N N N 7.063 7.294 17.023 -1.268 -1.219 1.134 HB3 TYR 18
+TYR HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 1.905 -0.902 -0.683 HD1 TYR 19
+TYR HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 -2.269 -0.031 -0.727 HD2 TYR 20
+TYR HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 2.049 -0.354 -3.078 HE1 TYR 21
+TYR HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 -2.132 0.523 -3.121 HE2 TYR 22
+TYR HH HH H 0 1 N N N 8.500 3.001 21.460 -0.123 -0.399 -5.059 HH TYR 23
+TYR HXT HXT H 0 1 N Y N 4.475 8.893 14.585 -1.333 -0.030 4.784 HXT TYR 24
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+TYR N CA SING N N 1
+TYR N H SING N N 2
+TYR N H2 SING N N 3
+TYR CA C SING N N 4
+TYR CA CB SING N N 5
+TYR CA HA SING N N 6
+TYR C O DOUB N N 7
+TYR C OXT SING N N 8
+TYR CB CG SING N N 9
+TYR CB HB2 SING N N 10
+TYR CB HB3 SING N N 11
+TYR CG CD1 DOUB Y N 12
+TYR CG CD2 SING Y N 13
+TYR CD1 CE1 SING Y N 14
+TYR CD1 HD1 SING N N 15
+TYR CD2 CE2 DOUB Y N 16
+TYR CD2 HD2 SING N N 17
+TYR CE1 CZ DOUB Y N 18
+TYR CE1 HE1 SING N N 19
+TYR CE2 CZ SING Y N 20
+TYR CE2 HE2 SING N N 21
+TYR CZ OH SING N N 22
+TYR OH HH SING N N 23
+TYR OXT HXT SING N N 24
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+TYR SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ccc(O)cc1"
+TYR SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(O)cc1)C(O)=O"
+TYR SMILES CACTVS 3.341 "N[CH](Cc1ccc(O)cc1)C(O)=O"
+TYR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)O"
+TYR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)O"
+TYR InChI InChI 1.03 "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"
+TYR InChIKey InChI 1.03 OUYCCCASQSFEME-QMMMGPOBSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+TYR "SYSTEMATIC NAME" ACDLabs 10.04 L-tyrosine
+TYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+TYR "Create component" 1999-07-08 EBI
+TYR "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_VAL
+#
+_chem_comp.id VAL
+_chem_comp.name VALINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C5 H11 N O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 117.146
+_chem_comp.one_letter_code V
+_chem_comp.three_letter_code VAL
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+VAL N N N 0 1 N N N 11.009 2.661 48.464 1.564 -0.642 0.454 N VAL 1
+VAL CA CA C 0 1 N N S 10.415 3.985 48.550 0.145 -0.698 0.079 CA VAL 2
+VAL C C C 0 1 N N N 10.002 4.429 49.975 -0.037 -0.093 -1.288 C VAL 3
+VAL O O O 0 1 N N N 9.312 3.707 50.680 0.703 0.784 -1.664 O VAL 4
+VAL CB CB C 0 1 N N N 9.230 4.107 47.566 -0.682 0.086 1.098 CB VAL 5
+VAL CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 -0.497 -0.528 2.487 CG1 VAL 6
+VAL CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 -0.218 1.543 1.119 CG2 VAL 7
+VAL OXT OXT O 0 1 N Y N 10.377 5.639 50.362 -1.022 -0.529 -2.089 OXT VAL 8
+VAL H H H 0 1 N N N 11.281 2.368 47.525 1.825 0.332 0.455 H VAL 9
+VAL H2 HN2 H 0 1 N Y N 10.386 1.968 48.881 1.624 -0.959 1.410 H2 VAL 10
+VAL HA HA H 0 1 N N N 11.226 4.692 48.259 -0.186 -1.736 0.064 HA VAL 11
+VAL HB HB H 0 1 N N N 8.478 3.321 47.813 -1.736 0.044 0.820 HB VAL 12
+VAL HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 -1.087 0.031 3.214 HG11 VAL 13
+VAL HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 -0.828 -1.566 2.472 HG12 VAL 14
+VAL HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 0.555 -0.486 2.765 HG13 VAL 15
+VAL HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 0.835 1.585 1.397 HG21 VAL 16
+VAL HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 -0.350 1.981 0.130 HG22 VAL 17
+VAL HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 -0.808 2.103 1.845 HG23 VAL 18
+VAL HXT HXT H 0 1 N Y N 10.123 5.911 51.236 -1.139 -0.140 -2.967 HXT VAL 19
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+VAL N CA SING N N 1
+VAL N H SING N N 2
+VAL N H2 SING N N 3
+VAL CA C SING N N 4
+VAL CA CB SING N N 5
+VAL CA HA SING N N 6
+VAL C O DOUB N N 7
+VAL C OXT SING N N 8
+VAL CB CG1 SING N N 9
+VAL CB CG2 SING N N 10
+VAL CB HB SING N N 11
+VAL CG1 HG11 SING N N 12
+VAL CG1 HG12 SING N N 13
+VAL CG1 HG13 SING N N 14
+VAL CG2 HG21 SING N N 15
+VAL CG2 HG22 SING N N 16
+VAL CG2 HG23 SING N N 17
+VAL OXT HXT SING N N 18
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+VAL SMILES ACDLabs 10.04 "O=C(O)C(N)C(C)C"
+VAL SMILES_CANONICAL CACTVS 3.341 "CC(C)[C at H](N)C(O)=O"
+VAL SMILES CACTVS 3.341 "CC(C)[CH](N)C(O)=O"
+VAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)O)N"
+VAL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)O)N"
+VAL InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
+VAL InChIKey InChI 1.03 KZSNJWFQEVHDMF-BYPYZUCNSA-N
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+VAL "SYSTEMATIC NAME" ACDLabs 10.04 L-valine
+VAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-methyl-butanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+VAL "Create component" 1999-07-08 RCSB
+VAL "Modify descriptor" 2011-06-04 RCSB
+#
+
+data_NAG
+#
+
+_chem_comp.id NAG
+_chem_comp.name 2-acetamido-2-deoxy-beta-D-glucopyranose
+_chem_comp.type "D-saccharide, beta linking"
+_chem_comp.pdbx_type ATOMS
+_chem_comp.formula "C8 H15 N O6"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms
+;N-acetyl-beta-D-glucosamine; 2-acetamido-2-deoxy-beta-D-glucose; 2-acetamido-2-deoxy-D-glucose;
+2-acetamido-2-deoxy-glucose; N-ACETYL-D-GLUCOSAMINE
+;
+
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2020-07-17
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 221.208
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code NAG
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 8PCH
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+# #
+loop_
+_pdbx_chem_comp_synonyms.ordinal
+_pdbx_chem_comp_synonyms.comp_id
+_pdbx_chem_comp_synonyms.name
+_pdbx_chem_comp_synonyms.provenance
+_pdbx_chem_comp_synonyms.type
+1 NAG N-acetyl-beta-D-glucosamine PDB ?
+2 NAG 2-acetamido-2-deoxy-beta-D-glucose PDB ?
+3 NAG 2-acetamido-2-deoxy-D-glucose PDB ?
+4 NAG 2-acetamido-2-deoxy-glucose PDB ?
+5 NAG N-ACETYL-D-GLUCOSAMINE PDB ?
+# #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+NAG C1 C1 C 0 1 N N R 7.396 28.163 26.662 0.185 1.082 -0.421 C1 NAG 1
+NAG C2 C2 C 0 1 N N R 6.973 29.233 27.644 0.790 -0.220 0.112 C2 NAG 2
+NAG C3 C3 C 0 1 N N R 7.667 29.055 29.000 -0.124 -1.390 -0.265 C3 NAG 3
+NAG C4 C4 C 0 1 N N S 7.573 27.588 29.490 -1.526 -1.129 0.294 C4 NAG 4
+NAG C5 C5 C 0 1 N N R 7.902 26.592 28.373 -2.042 0.207 -0.246 C5 NAG 5
+NAG C6 C6 C 0 1 N N N 7.599 25.173 28.797 -3.417 0.504 0.355 C6 NAG 6
+NAG C7 C7 C 0 1 N N N 6.291 31.299 26.595 3.197 0.157 0.076 C7 NAG 7
+NAG C8 C8 C 0 1 N N N 6.684 32.649 26.036 4.559 -0.052 -0.533 C8 NAG 8
+NAG N2 N2 N 0 1 N N N 7.268 30.545 27.089 2.114 -0.422 -0.480 N2 NAG 9
+NAG O1 O1 O 0 1 N Y N 6.676 28.363 25.419 1.003 2.185 -0.024 O1 NAG 10
+NAG O3 O3 O 0 1 N N N 7.038 29.909 29.947 0.395 -2.600 0.291 O3 NAG 11
+NAG O4 O4 O 0 1 N N N 8.494 27.358 30.574 -2.405 -2.180 -0.114 O4 NAG 12
+NAG O5 O5 O 0 1 N N N 7.104 26.875 27.206 -1.130 1.248 0.113 O5 NAG 13
+NAG O6 O6 O 0 1 N N N 6.232 25.040 29.165 -3.949 1.691 -0.236 O6 NAG 14
+NAG O7 O7 O 0 1 N N N 5.114 30.936 26.562 3.074 0.845 1.067 O7 NAG 15
+NAG H1 H1 H 0 1 N N N 8.477 28.257 26.481 0.133 1.040 -1.509 H1 NAG 16
+NAG H2 H2 H 0 1 N N N 5.888 29.146 27.803 0.879 -0.163 1.197 H2 NAG 17
+NAG H3 H3 H 0 1 N N N 8.729 29.321 28.892 -0.174 -1.478 -1.350 H3 NAG 18
+NAG H4 H4 H 0 1 N N N 6.544 27.403 29.831 -1.483 -1.091 1.382 H4 NAG 19
+NAG H5 H5 H 0 1 N N N 8.971 26.674 28.128 -2.123 0.154 -1.332 H5 NAG 20
+NAG H61 H61 H 0 1 N N N 7.816 24.492 27.961 -4.088 -0.333 0.157 H61 NAG 21
+NAG H62 H62 H 0 1 N N N 8.232 24.910 29.657 -3.320 0.645 1.431 H62 NAG 22
+NAG H81 H81 H 0 1 N N N 5.791 33.159 25.646 4.560 0.320 -1.558 H81 NAG 23
+NAG H82 H82 H 0 1 N N N 7.136 33.258 26.833 5.305 0.490 0.050 H82 NAG 24
+NAG H83 H83 H 0 1 N N N 7.411 32.511 25.222 4.799 -1.115 -0.532 H83 NAG 25
+NAG HN2 HN2 H 0 1 N N N 8.210 30.881 27.079 2.212 -0.973 -1.273 HN2 NAG 26
+NAG HO1 HO1 H 0 1 N Y N 6.933 27.696 24.793 0.679 3.044 -0.328 HO1 NAG 27
+NAG HO3 HO3 H 0 1 N Y N 7.459 29.809 30.793 -0.135 -3.384 0.091 HO3 NAG 28
+NAG HO4 HO4 H 0 1 N Y N 8.425 26.456 30.863 -3.312 -2.079 0.206 HO4 NAG 29
+NAG HO6 HO6 H 0 1 N Y N 6.060 24.143 29.428 -4.822 1.940 0.099 HO6 NAG 30
+# #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+NAG C1 C2 SING N N 1
+NAG C1 O1 SING N N 2
+NAG C1 O5 SING N N 3
+NAG C1 H1 SING N N 4
+NAG C2 C3 SING N N 5
+NAG C2 N2 SING N N 6
+NAG C2 H2 SING N N 7
+NAG C3 C4 SING N N 8
+NAG C3 O3 SING N N 9
+NAG C3 H3 SING N N 10
+NAG C4 C5 SING N N 11
+NAG C4 O4 SING N N 12
+NAG C4 H4 SING N N 13
+NAG C5 C6 SING N N 14
+NAG C5 O5 SING N N 15
+NAG C5 H5 SING N N 16
+NAG C6 O6 SING N N 17
+NAG C6 H61 SING N N 18
+NAG C6 H62 SING N N 19
+NAG C7 C8 SING N N 20
+NAG C7 N2 SING N N 21
+NAG C7 O7 DOUB N N 22
+NAG C8 H81 SING N N 23
+NAG C8 H82 SING N N 24
+NAG C8 H83 SING N N 25
+NAG N2 HN2 SING N N 26
+NAG O1 HO1 SING N N 27
+NAG O3 HO3 SING N N 28
+NAG O4 HO4 SING N N 29
+NAG O6 HO6 SING N N 30
+# #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+NAG SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1O)CO)C"
+NAG InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1"
+NAG InChIKey InChI 1.03 OVRNDRQMDRJTHS-FMDGEEDCSA-N
+NAG SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C at H]1[C at H](O)O[C at H](CO)[C@@H](O)[C@@H]1O"
+NAG SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
+NAG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C at H]([C@@H]([C at H](O[C at H]1O)CO)O)O"
+NAG SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
+# #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+NAG "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-beta-D-glucopyranose"
+NAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
+NAG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAcb
+NAG "COMMON NAME" GMML 1.0 N-acetyl-b-D-glucopyranosamine
+NAG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc
+NAG "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcNAc
+# #
+loop_
+_pdbx_chem_comp_feature.comp_id
+_pdbx_chem_comp_feature.type
+_pdbx_chem_comp_feature.value
+_pdbx_chem_comp_feature.source
+_pdbx_chem_comp_feature.support
+NAG "CARBOHYDRATE ISOMER" D PDB ?
+NAG "CARBOHYDRATE RING" pyranose PDB ?
+NAG "CARBOHYDRATE ANOMER" beta PDB ?
+NAG "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ?
+# #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+NAG "Create component" 1999-07-08 RCSB
+NAG "Modify descriptor" 2011-06-04 RCSB
+NAG "Modify leaving atom flag" 2011-07-01 RCSB
+NAG "Modify leaving atom flag" 2012-11-26 RCSB
+NAG "Other modification" 2019-08-12 RCSB
+NAG "Other modification" 2019-12-19 RCSB
+NAG "Other modification" 2020-07-03 RCSB
+NAG "Modify name" 2020-07-17 RCSB
+NAG "Modify synonyms" 2020-07-17 RCSB
+##
+
+
+
+data_HIS
+#
+_chem_comp.id HIS
+_chem_comp.name HISTIDINE
+_chem_comp.type "L-PEPTIDE LINKING"
+_chem_comp.pdbx_type ATOMP
+_chem_comp.formula "C6 H10 N3 O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 1
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces ?
+_chem_comp.formula_weight 156.162
+_chem_comp.one_letter_code H
+_chem_comp.three_letter_code HIS
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2"
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code ?
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site EBI
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+HIS N N N 0 1 N N N 33.472 42.685 -4.610 -0.040 -1.210 0.053 N HIS 1
+HIS CA CA C 0 1 N N S 33.414 41.686 -5.673 1.172 -1.709 0.652 CA HIS 2
+HIS C C C 0 1 N N N 33.773 42.279 -7.040 1.083 -3.207 0.905 C HIS 3
+HIS O O O 0 1 N N N 33.497 43.444 -7.337 0.040 -3.770 1.222 O HIS 4
+HIS CB CB C 0 1 N N N 32.005 41.080 -5.734 1.484 -0.975 1.962 CB HIS 5
+HIS CG CG C 0 1 Y N N 31.888 39.902 -6.651 2.940 -1.060 2.353 CG HIS 6
+HIS ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 3.380 -2.075 3.129 ND1 HIS 7
+HIS CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 3.960 -0.251 2.046 CD2 HIS 8
+HIS CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 4.693 -1.908 3.317 CE1 HIS 9
+HIS NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 5.058 -0.801 2.662 NE2 HIS 10
+HIS OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 2.247 -3.882 0.744 OXT HIS 11
+HIS H H H 0 1 N N N 33.485 42.227 -3.721 -0.102 -1.155 -0.950 H HIS 12
+HIS H2 HN2 H 0 1 N Y N 34.301 43.234 -4.714 -0.715 -0.741 0.634 H2 HIS 13
+HIS HA HA H 0 1 N N N 34.155 40.908 -5.439 1.965 -1.558 -0.089 HA HIS 14
+HIS HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 1.215 0.087 1.879 HB2 HIS 15
+HIS HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.859 -1.368 2.775 HB3 HIS 16
+HIS HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 2.828 -2.838 3.511 HD1 HIS 17
+HIS HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 4.108 0.647 1.479 HD2 HIS 18
+HIS HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 5.340 -2.550 3.892 HE1 HIS 19
+HIS HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 6.002 -0.428 2.627 HE2 HIS 20
+HIS HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 2.188 -4.848 0.901 HXT HIS 21
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+HIS N CA SING N N 1
+HIS N H SING N N 2
+HIS N H2 SING N N 3
+HIS CA C SING N N 4
+HIS CA CB SING N N 5
+HIS CA HA SING N N 6
+HIS C O DOUB N N 7
+HIS C OXT SING N N 8
+HIS CB CG SING N N 9
+HIS CB HB2 SING N N 10
+HIS CB HB3 SING N N 11
+HIS CG ND1 SING Y N 12
+HIS CG CD2 DOUB Y N 13
+HIS ND1 CE1 DOUB Y N 14
+HIS ND1 HD1 SING N N 15
+HIS CD2 NE2 SING Y N 16
+HIS CD2 HD2 SING N N 17
+HIS CE1 NE2 SING Y N 18
+HIS CE1 HE1 SING N N 19
+HIS NE2 HE2 SING N N 20
+HIS OXT HXT SING N N 21
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+HIS SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1cnc[nH+]1"
+HIS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O"
+HIS SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c[nH+]1)C(O)=O"
+HIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N"
+HIS SMILES "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)CC(C(=O)O)N"
+HIS InChI InChI 1.03 "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1"
+HIS InChIKey InChI 1.03 HNDVDQJCIGZPNO-YFKPBYRVSA-O
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+HIS "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1H-imidazol-3-ium-4-yl)-L-alanine"
+HIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+HIS "Create component" 1999-07-08 EBI
+HIS "Modify descriptor" 2011-06-04 RCSB
+#
+data_HOH
+#
+
+_chem_comp.id HOH
+_chem_comp.name WATER
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAS
+_chem_comp.formula "H2 O"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2011-06-04
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces MTO
+_chem_comp.formula_weight 18.015
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code HOH
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details ?
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 1NHE
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+# #
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+HOH O O O 0 1 N N N -23.107 18.401 -21.626 -0.064 0.000 0.000 O HOH 1
+HOH H1 1H H 0 1 N N N -22.157 18.401 -21.626 0.512 0.000 -0.776 H1 HOH 2
+HOH H2 2H H 0 1 N N N -23.424 18.401 -20.730 0.512 0.000 0.776 H2 HOH 3
+# #
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+HOH O H1 SING N N 1
+HOH O H2 SING N N 2
+# #
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+HOH SMILES ACDLabs 10.04 O
+HOH SMILES_CANONICAL CACTVS 3.341 O
+HOH SMILES CACTVS 3.341 O
+HOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O
+HOH SMILES "OpenEye OEToolkits" 1.5.0 O
+HOH InChI InChI 1.03 InChI=1S/H2O/h1H2
+HOH InChIKey InChI 1.03 XLYOFNOQVPJJNP-UHFFFAOYSA-N
+# #
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+HOH "SYSTEMATIC NAME" ACDLabs 10.04 water
+HOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxidane
+# #
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+HOH "Create component" 1999-07-08 RCSB
+HOH "Modify descriptor" 2011-06-04 RCSB
+##
+data_REA
+#
+_chem_comp.id REA
+_chem_comp.name "RETINOIC ACID"
+_chem_comp.type NON-POLYMER
+_chem_comp.pdbx_type HETAIN
+_chem_comp.formula "C20 H28 O2"
+_chem_comp.mon_nstd_parent_comp_id ?
+_chem_comp.pdbx_synonyms ?
+_chem_comp.pdbx_formal_charge 0
+_chem_comp.pdbx_initial_date 1999-07-08
+_chem_comp.pdbx_modified_date 2016-10-18
+_chem_comp.pdbx_ambiguous_flag N
+_chem_comp.pdbx_release_status REL
+_chem_comp.pdbx_replaced_by ?
+_chem_comp.pdbx_replaces 3KV
+_chem_comp.formula_weight 300.435
+_chem_comp.one_letter_code ?
+_chem_comp.three_letter_code REA
+_chem_comp.pdbx_model_coordinates_details ?
+_chem_comp.pdbx_model_coordinates_missing_flag N
+_chem_comp.pdbx_ideal_coordinates_details Corina
+_chem_comp.pdbx_ideal_coordinates_missing_flag N
+_chem_comp.pdbx_model_coordinates_db_code 1CBS
+_chem_comp.pdbx_subcomponent_list ?
+_chem_comp.pdbx_processing_site RCSB
+#
+loop_
+_chem_comp_atom.comp_id
+_chem_comp_atom.atom_id
+_chem_comp_atom.alt_atom_id
+_chem_comp_atom.type_symbol
+_chem_comp_atom.charge
+_chem_comp_atom.pdbx_align
+_chem_comp_atom.pdbx_aromatic_flag
+_chem_comp_atom.pdbx_leaving_atom_flag
+_chem_comp_atom.pdbx_stereo_config
+_chem_comp_atom.model_Cartn_x
+_chem_comp_atom.model_Cartn_y
+_chem_comp_atom.model_Cartn_z
+_chem_comp_atom.pdbx_model_Cartn_x_ideal
+_chem_comp_atom.pdbx_model_Cartn_y_ideal
+_chem_comp_atom.pdbx_model_Cartn_z_ideal
+_chem_comp_atom.pdbx_component_atom_id
+_chem_comp_atom.pdbx_component_comp_id
+_chem_comp_atom.pdbx_ordinal
+REA C1 C1 C 0 1 N N N 21.972 29.831 16.739 -4.684 0.932 -0.497 C1 REA 1
+REA C2 C2 C 0 1 N N N 20.921 30.524 15.841 -5.837 0.190 -1.176 C2 REA 2
+REA C3 C3 C 0 1 N N N 20.245 29.635 14.848 -6.441 -0.798 -0.171 C3 REA 3
+REA C4 C4 C 0 1 N N N 19.555 28.479 15.488 -5.418 -1.903 0.100 C4 REA 4
+REA C5 C5 C 0 1 N N N 20.389 27.812 16.587 -4.082 -1.301 0.429 C5 REA 5
+REA C6 C6 C 0 1 N N N 21.425 28.446 17.218 -3.756 -0.048 0.161 C6 REA 6
+REA C7 C7 C 0 1 N N N 22.242 27.851 18.297 -2.457 0.396 0.516 C7 REA 7
+REA C8 C8 C 0 1 N N N 21.868 26.977 19.240 -1.363 -0.229 0.007 C8 REA 8
+REA C9 C9 C 0 1 N N N 22.705 26.434 20.286 -0.076 0.257 0.298 C9 REA 9
+REA C10 C10 C 0 1 N N N 22.159 25.536 21.131 1.022 -0.370 -0.213 C10 REA 10
+REA C11 C11 C 0 1 N N N 22.875 24.924 22.234 2.306 0.115 0.077 C11 REA 11
+REA C12 C12 C 0 1 N N N 22.237 24.026 22.990 3.405 -0.513 -0.435 C12 REA 12
+REA C13 C13 C 0 1 N N N 22.856 23.377 24.125 4.689 -0.028 -0.144 C13 REA 13
+REA C14 C14 C 0 1 N N N 22.135 22.473 24.834 5.787 -0.655 -0.656 C14 REA 14
+REA C15 C15 C 0 1 N N N 22.563 21.710 26.016 7.077 -0.265 -0.244 C15 REA 15
+REA C16 C16 C 0 1 N N N 22.238 30.737 17.948 -5.246 1.886 0.559 C16 REA 16
+REA C17 C17 C 0 1 N N N 23.292 29.620 15.948 -3.911 1.737 -1.544 C17 REA 17
+REA C18 C18 C 0 1 N N N 19.791 26.449 16.947 -3.056 -2.175 1.103 C18 REA 18
+REA C19 C19 C 0 1 N N N 24.181 26.841 20.385 0.090 1.471 1.175 C19 REA 19
+REA C20 C20 C 0 1 N N N 24.303 23.747 24.489 4.855 1.186 0.733 C20 REA 20
+REA O1 O1 O 0 1 N N N 23.640 21.075 25.978 7.210 0.553 0.648 O1 REA 21
+REA O2 O2 O 0 1 N N N 21.840 21.712 27.037 8.166 -0.798 -0.840 O2 REA 22
+REA H21 H21 H 0 1 N N N 20.147 30.955 16.494 -6.598 0.905 -1.490 H21 REA 23
+REA H22 H22 H 0 1 N N N 21.425 31.330 15.288 -5.462 -0.353 -2.044 H22 REA 24
+REA H31 H31 H 0 1 N N N 19.501 30.227 14.295 -6.673 -0.278 0.759 H31 REA 25
+REA H32 H32 H 0 1 N N N 21.001 29.250 14.148 -7.349 -1.234 -0.586 H32 REA 26
+REA H41 H41 H 0 1 N N N 18.613 28.835 15.931 -5.756 -2.511 0.938 H41 REA 27
+REA H42 H42 H 0 1 N N N 19.335 27.730 14.713 -5.322 -2.531 -0.786 H42 REA 28
+REA H7 H7 H 0 1 N N N 23.276 28.162 18.329 -2.337 1.230 1.191 H7 REA 29
+REA H8 H8 H 0 1 N N N 20.840 26.645 19.217 -1.482 -1.100 -0.622 H8 REA 30
+REA H10 H10 H 0 1 N N N 21.127 25.256 20.977 0.903 -1.241 -0.842 H10 REA 31
+REA H11 H11 H 0 1 N N N 23.902 25.189 22.440 2.425 0.985 0.706 H11 REA 32
+REA H12 H12 H 0 1 N N N 21.216 23.774 22.743 3.286 -1.383 -1.063 H12 REA 33
+REA H14 H14 H 0 1 N N N 21.127 22.292 24.490 5.667 -1.451 -1.376 H14 REA 34
+REA H161 H161 H 0 0 N N N 22.984 30.265 18.604 -5.802 1.316 1.303 H161 REA 35
+REA H162 H162 H 0 0 N N N 22.618 31.709 17.601 -4.426 2.415 1.044 H162 REA 36
+REA H163 H163 H 0 0 N N N 21.302 30.887 18.506 -5.911 2.605 0.081 H163 REA 37
+REA H171 H171 H 0 0 N N N 24.033 29.127 16.595 -4.598 2.394 -2.077 H171 REA 38
+REA H172 H172 H 0 0 N N N 23.095 28.989 15.069 -3.146 2.335 -1.050 H172 REA 39
+REA H173 H173 H 0 0 N N N 23.683 30.595 15.620 -3.439 1.054 -2.251 H173 REA 40
+REA H181 H181 H 0 0 N N N 20.397 25.979 17.736 -3.448 -3.187 1.201 H181 REA 41
+REA H182 H182 H 0 0 N N N 18.761 26.584 17.308 -2.145 -2.194 0.503 H182 REA 42
+REA H183 H183 H 0 0 N N N 19.786 25.804 16.056 -2.831 -1.775 2.092 H183 REA 43
+REA H191 H191 H 0 0 N N N 24.647 26.327 21.238 0.171 1.159 2.216 H191 REA 44
+REA H192 H192 H 0 0 N N N 24.702 26.559 19.458 0.993 2.008 0.885 H192 REA 45
+REA H193 H193 H 0 0 N N N 24.252 27.929 20.529 -0.774 2.125 1.058 H193 REA 46
+REA H201 H201 H 0 0 N N N 24.620 23.168 25.369 5.026 0.871 1.762 H201 REA 47
+REA H202 H202 H 0 0 N N N 24.965 23.516 23.641 5.707 1.771 0.386 H202 REA 48
+REA H203 H203 H 0 0 N N N 24.360 24.822 24.717 3.952 1.795 0.685 H203 REA 49
+REA HO2 HO2 H 0 1 N N N 22.244 21.180 27.713 9.006 -0.469 -0.490 HO2 REA 50
+#
+loop_
+_chem_comp_bond.comp_id
+_chem_comp_bond.atom_id_1
+_chem_comp_bond.atom_id_2
+_chem_comp_bond.value_order
+_chem_comp_bond.pdbx_aromatic_flag
+_chem_comp_bond.pdbx_stereo_config
+_chem_comp_bond.pdbx_ordinal
+REA C1 C2 SING N N 1
+REA C1 C6 SING N N 2
+REA C1 C16 SING N N 3
+REA C1 C17 SING N N 4
+REA C2 C3 SING N N 5
+REA C2 H21 SING N N 6
+REA C2 H22 SING N N 7
+REA C3 C4 SING N N 8
+REA C3 H31 SING N N 9
+REA C3 H32 SING N N 10
+REA C4 C5 SING N N 11
+REA C4 H41 SING N N 12
+REA C4 H42 SING N N 13
+REA C5 C6 DOUB N N 14
+REA C5 C18 SING N N 15
+REA C6 C7 SING N N 16
+REA C7 C8 DOUB N E 17
+REA C7 H7 SING N N 18
+REA C8 C9 SING N N 19
+REA C8 H8 SING N N 20
+REA C9 C10 DOUB N E 21
+REA C9 C19 SING N N 22
+REA C10 C11 SING N N 23
+REA C10 H10 SING N N 24
+REA C11 C12 DOUB N E 25
+REA C11 H11 SING N N 26
+REA C12 C13 SING N N 27
+REA C12 H12 SING N N 28
+REA C13 C14 DOUB N E 29
+REA C13 C20 SING N N 30
+REA C14 C15 SING N N 31
+REA C14 H14 SING N N 32
+REA C15 O1 DOUB N N 33
+REA C15 O2 SING N N 34
+REA C16 H161 SING N N 35
+REA C16 H162 SING N N 36
+REA C16 H163 SING N N 37
+REA C17 H171 SING N N 38
+REA C17 H172 SING N N 39
+REA C17 H173 SING N N 40
+REA C18 H181 SING N N 41
+REA C18 H182 SING N N 42
+REA C18 H183 SING N N 43
+REA C19 H191 SING N N 44
+REA C19 H192 SING N N 45
+REA C19 H193 SING N N 46
+REA C20 H201 SING N N 47
+REA C20 H202 SING N N 48
+REA C20 H203 SING N N 49
+REA O2 HO2 SING N N 50
+#
+loop_
+_pdbx_chem_comp_descriptor.comp_id
+_pdbx_chem_comp_descriptor.type
+_pdbx_chem_comp_descriptor.program
+_pdbx_chem_comp_descriptor.program_version
+_pdbx_chem_comp_descriptor.descriptor
+REA SMILES ACDLabs 12.01 "C1(CCCC(=C1\C=C\C(=C\C=C\C(=C\C(=O)O)C)C)C)(C)C"
+REA InChI InChI 1.03 "InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+"
+REA InChIKey InChI 1.03 SHGAZHPCJJPHSC-YCNIQYBTSA-N
+REA SMILES_CANONICAL CACTVS 3.385 "CC1=C(\C=C\C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1"
+REA SMILES CACTVS 3.385 "CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1"
+REA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C"
+REA SMILES "OpenEye OEToolkits" 1.7.6 "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C"
+#
+loop_
+_pdbx_chem_comp_identifier.comp_id
+_pdbx_chem_comp_identifier.type
+_pdbx_chem_comp_identifier.program
+_pdbx_chem_comp_identifier.program_version
+_pdbx_chem_comp_identifier.identifier
+REA "SYSTEMATIC NAME" ACDLabs 12.01 "retinoic acid"
+REA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid"
+#
+loop_
+_pdbx_chem_comp_audit.comp_id
+_pdbx_chem_comp_audit.action_type
+_pdbx_chem_comp_audit.date
+_pdbx_chem_comp_audit.processing_site
+REA "Create component" 1999-07-08 RCSB
+REA "Modify descriptor" 2011-06-04 RCSB
+REA "Other modification" 2016-10-18 RCSB
+#
=====================================
debian/tests/run-unit-test
=====================================
@@ -4,6 +4,18 @@ if [ "$AUTOPKGTEST_TMP" = "" ] ; then
AUTOPKGTEST_TMP=`mktemp -d /tmp/python-biopython-test.XXXXXX`
trap "rm -rf $AUTOPKGTEST_TMP" 0 INT QUIT ABRT PIPE TERM
fi
+
+# Preconfigure CCD data bank for test_PDB* and dssp.
+LIBCIFPP_DATA_DIR="$AUTOPKGTEST_TMP/libcifpp-data"
+export LIBCIFPP_DATA_DIR
+mkdir -p "$LIBCIFPP_DATA_DIR"
+cp /usr/share/libcifpp/mmcif_pdbx.dic "$LIBCIFPP_DATA_DIR"
+cp /usr/share/libcifpp/mmcif_ma.dic "$LIBCIFPP_DATA_DIR"
+# Note that as mini-ccd.cif is shipped by python-biopython source
+# package, this makes self testing python3-biopython impossible using
+# only binary packages as a regular en user.
+cp debian/tests/mini-ccd.cif "$LIBCIFPP_DATA_DIR/components.cif"
+
cd $AUTOPKGTEST_TMP
cp -a /usr/share/doc/python-biopython-doc/Tests $AUTOPKGTEST_TMP
mkdir -p Doc/
View it on GitLab: https://salsa.debian.org/med-team/python-biopython/-/compare/334f094ab0ef70ce0ac47bf105edda44a8e220bc...583d849d0b90cbd6fb88afe7767489c3c860ff11
--
View it on GitLab: https://salsa.debian.org/med-team/python-biopython/-/compare/334f094ab0ef70ce0ac47bf105edda44a8e220bc...583d849d0b90cbd6fb88afe7767489c3c860ff11
You're receiving this email because of your account on salsa.debian.org.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://alioth-lists.debian.net/pipermail/debian-med-commit/attachments/20241030/76556c14/attachment-0001.htm>
More information about the debian-med-commit
mailing list