[med-svn] [Git][med-team/dssp][master] 2 commits: New upstream version 4.5.6
Maarten L. Hekkelman (@mhekkel-guest)
gitlab at salsa.debian.org
Thu Nov 20 08:22:46 GMT 2025
Maarten L. Hekkelman pushed to branch master at Debian Med / dssp
Commits:
32a0b645 by Maarten L. Hekkelman at 2025-11-20T09:06:55+01:00
New upstream version 4.5.6
- - - - -
0296fa03 by Maarten L. Hekkelman at 2025-11-20T09:15:15+01:00
Update upstream source from tag 'upstream/4.5.6'
Update to upstream version '4.5.6'
with Debian dir a99bc49334766506925a6ba55d8b36d5317811ba
- - - - -
12 changed files:
- .github/workflows/cmake-multi-platform.yml
- .gitignore
- CMakeLists.txt
- changelog
- debian/changelog
- debian/control
- − debian/patches/cifpp-share-dir.patch
- debian/patches/series
- libdssp/src/dssp-io.cpp
- src/mkdssp.cpp
- test/CMakeLists.txt
- tools/depends.cmd
Changes:
=====================================
.github/workflows/cmake-multi-platform.yml
=====================================
@@ -45,7 +45,7 @@ jobs:
- name: Install Catch2 macOS
if: matrix.os == 'macos-latest'
run: >
- brew install catch2
+ brew install catch2 boost-python3
- name: Install dependencies Window
if: matrix.os == 'windows-latest'
=====================================
.gitignore
=====================================
@@ -6,3 +6,4 @@ build/
src/revision.hpp
libdssp/src/revision.hpp
python-module/mkdssp.so
+.cache/
=====================================
CMakeLists.txt
=====================================
@@ -124,13 +124,13 @@ CPMFindPackage(
# CPMFindPackage does not pass on variables set with set_and_check
# Working around this here
-find_package(cifpp 8.0.1 QUIET)
+find_package(cifpp 9 QUIET)
if(NOT cifpp_FOUND)
CPMAddPackage(
NAME cifpp
GIT_REPOSITORY https://github.com/pdb-redo/libcifpp.git
- GIT_TAG v8.0.1
+ GIT_TAG v9.0.0
EXCLUDE_FROM_ALL YES)
endif()
=====================================
changelog
=====================================
@@ -1,3 +1,6 @@
+Version 4.5.6
+- Using libcifpp version 9.0.0
+
Version 4.5.5
- Clean up old DSSP data before writing new
- Regression: check for pdbx_poly_seq_scheme and if missing
=====================================
debian/changelog
=====================================
@@ -1,3 +1,10 @@
+dssp (4.5.6-1) unstable; urgency=medium
+
+ * Update debian/salsa-ci.yml file
+ * New upstream version 4.5.6
+
+ -- Maarten L. Hekkelman <maarten at hekkelman.com> Thu, 20 Nov 2025 09:09:03 +0100
+
dssp (4.5.5-1) unstable; urgency=medium
* New upstream version 4.5.5
@@ -8,8 +15,8 @@ dssp (4.5.5-1) unstable; urgency=medium
dssp (4.4.10-1) unstable; urgency=medium
- * New upstream.
- * Fix ftbfs, Closes: #1045047
+ * New upstream.
+ * Fix ftbfs, Closes: #1045047
-- Maarten L. Hekkelman <maarten at hekkelman.com> Thu, 17 Oct 2024 18:50:13 +0200
@@ -21,7 +28,7 @@ dssp (4.2.2-2) unstable; urgency=medium
dssp (4.2.2-1) unstable; urgency=medium
- * New upstream.
+ * New upstream.
-- Maarten L. Hekkelman <maarten at hekkelman.com> Thu, 02 Feb 2023 10:05:57 +0100
@@ -33,7 +40,7 @@ dssp (4.2.1-1) unstable; urgency=medium
dssp (4.2.0a-1) unstable; urgency=medium
- * Now with new source...
+ * Now with new source...
-- Maarten L. Hekkelman <maarten at hekkelman.com> Sat, 31 Dec 2022 10:29:08 +0100
@@ -57,7 +64,7 @@ dssp (4.2.0-1) unstable; urgency=medium
dssp (4.0.4-1) unstable; urgency=medium
- * New upstream release, Closes: #1005450
+ * New upstream release, Closes: #1005450
-- Maarten L. Hekkelman <maarten at hekkelman.com> Sun, 13 Feb 2022 10:23:33 +0100
=====================================
debian/control
=====================================
@@ -6,13 +6,10 @@ Priority: optional
Build-Depends: debhelper-compat (= 13),
cmake,
mrc,
- libcifpp-dev (>= 5.0.7.1-1~),
- libboost-dev,
- libboost-regex-dev,
- zlib1g-dev,
+ libcifpp-dev (>= 9),
catch2,
libmcfp-dev
-Standards-Version: 4.5.0
+Standards-Version: 4.7.2
Rules-Requires-Root: no
Vcs-Browser: https://salsa.debian.org/med-team/dssp
Vcs-Git: https://salsa.debian.org/med-team/dssp.git
=====================================
debian/patches/cifpp-share-dir.patch deleted
=====================================
@@ -1,2824 +0,0 @@
---- a/CMakeLists.txt
-+++ b/CMakeLists.txt
-@@ -116,23 +116,25 @@
- set(THREADS_PREFER_PTHREAD_FLAG)
- find_package(Threads)
-
--CPMFindPackage(
-- NAME mcfp
-- GIT_REPOSITORY https://github.com/mhekkel/libmcfp
-- GIT_TAG v1.4.2
-- EXCLUDE_FROM_ALL YES)
-+#CPMFindPackage(
-+# NAME mcfp
-+# GIT_REPOSITORY https://github.com/mhekkel/libmcfp
-+# GIT_TAG v1.4.2
-+# EXCLUDE_FROM_ALL YES)
-+find_package(mcfp REQUIRED)
-
- # CPMFindPackage does not pass on variables set with set_and_check
- # Working around this here
--find_package(cifpp 8.0.1 QUIET)
--
--if(NOT cifpp_FOUND)
-- CPMAddPackage(
-- NAME cifpp
-- GIT_REPOSITORY https://github.com/pdb-redo/libcifpp.git
-- GIT_TAG v8.0.1
-- EXCLUDE_FROM_ALL YES)
--endif()
-+#find_package(cifpp 8.0.1 QUIET)
-+#
-+#if(NOT cifpp_FOUND)
-+# CPMAddPackage(
-+# NAME cifpp
-+# GIT_REPOSITORY https://github.com/pdb-redo/libcifpp.git
-+# GIT_TAG v8.0.1
-+# EXCLUDE_FROM_ALL YES)
-+#endif()
-+find_package(cifpp REQUIRED)
-
- if(TARGET cifpp)
- get_target_property(CIFPP_SOURCE_DIR cifpp SOURCE_DIR)
-@@ -141,7 +143,8 @@
- elseif(DEFINED CIFPP_SHARE_DIR)
- set(CIFPP_DATA_DIR ${CIFPP_SHARE_DIR})
- else()
-- message(FATAL_ERROR "dssp: The CIFPP_SHARE_DIR variable is not found in the cifpp configuration files")
-+# message(FATAL_ERROR "dssp: The CIFPP_SHARE_DIR variable is not found in the cifpp configuration files")
-+ set(CIFPP_DATA_DIR /usr/share/libcifpp)
- endif()
-
- if(INSTALL_LIBRARY)
---- a/test/CMakeLists.txt
-+++ b/test/CMakeLists.txt
-@@ -1,8 +1,9 @@
--CPMFindPackage(
-- NAME Catch2 3
-- GIT_REPOSITORY https://github.com/catchorg/Catch2.git
-- GIT_TAG v3.8.0
-- EXCLUDE_FROM_ALL YES)
-+#CPMFindPackage(
-+# NAME Catch2 3
-+# GIT_REPOSITORY https://github.com/catchorg/Catch2.git
-+# GIT_TAG v3.8.0
-+# EXCLUDE_FROM_ALL YES)
-+find_package(Catch2 REQUIRED)
-
- add_executable(unit-test-dssp ${CMAKE_CURRENT_SOURCE_DIR}/unit-test-dssp.cpp ${PROJECT_SOURCE_DIR}/libdssp/src/dssp-io.cpp)
-
-@@ -29,4 +30,4 @@
- set_tests_properties(python_module PROPERTIES
- ENVIRONMENT "PYTHONPATH=$<TARGET_FILE_DIR:mkdssp_module>"
- WORKING_DIRECTORY "${CMAKE_CURRENT_SOURCE_DIR}")
--endif()
-\ No newline at end of file
-+endif()
---- a/libdssp/src/dssp-io.cpp
-+++ b/libdssp/src/dssp-io.cpp
-@@ -744,11 +744,11 @@
-
- auto &audit_conform = db["audit_conform"];
-
-- if (audit_conform.empty())
-- {
-- auto &cf = cif::validator_factory::instance();
-- cf.get("mmcif_pdbx.dic").fill_audit_conform(audit_conform);
-- }
-+// if (audit_conform.empty())
-+// {
-+// auto &cf = cif::validator_factory::instance();
-+// cf.get("mmcif_pdbx.dic").fill_audit_conform(audit_conform);
-+// }
-
- audit_conform.erase(cif::key("dict_name") == "dssp-extension.dic");
- audit_conform.emplace({ //
-@@ -757,7 +757,7 @@
- { "dict_location", "https://pdb-redo.eu/dssp/dssp-extension.dic" } });
-
- // Re-load the dictionary
-- db.load_dictionary();
-+// db.load_dictionary();
-
- if (dssp.empty())
- {
---- a/src/mkdssp.cpp
-+++ b/src/mkdssp.cpp
-@@ -139,7 +139,8 @@
- }
-
- f.load(in);
-- f.front().set_validator(&cf.get("mmcif_pdbx.dic"));
-+// f.front().set_validator(&cf.get("mmcif_pdbx.dic"));
-+ f.load_dictionary("mmcif_pdbx");
-
- if (f.empty() or f.front().get("pdbx_poly_seq_scheme") == nullptr)
- throw std::runtime_error("Missing pdbx_poly_seq_scheme, will attempt to recover...");
---- /dev/null
-+++ b/test/minimal-components.cif
-@@ -0,0 +1,2686 @@
-+# This file contains only a subset of the Components.cif file from CCD
-+# It is here to enable testing the software without having the full CCD
-+# installed.
-+# The original components.cif file can be found at:
-+# http://www.wwpdb.org/data/ccd
-+# and the data herein is available under the CC0 1.0 Universal (CC0 1.0) Public Domain Dedication.
-+
-+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_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
-+#
-+
-+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_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
-+##
---- a/test/unit-test-dssp.cpp
-+++ b/test/unit-test-dssp.cpp
-@@ -85,6 +85,9 @@
- if (not rsrc_dir.empty() and std::filesystem::exists(rsrc_dir))
- cif::add_data_directory(rsrc_dir);
-
-+ if (fs::exists(gTestDir / "minimal-components.cif"))
-+ cif::compound_factory::instance().push_dictionary(gTestDir / "minimal-components.cif");
-+
- return session.run();
- }
-
-@@ -280,4 +283,4 @@
- dssp dssp(f.front(), 1, 3, true);
-
- dssp.annotate(f.front(), true, true);
--}
-\ No newline at end of file
-+}
=====================================
debian/patches/series
=====================================
@@ -1 +0,0 @@
-cifpp-share-dir.patch
=====================================
libdssp/src/dssp-io.cpp
=====================================
@@ -121,20 +121,20 @@ std::string ResidueToDSSPLine(const dssp::residue_info &info)
if (acceptor)
{
auto d = acceptor.nr() - info.nr();
- NHO[i] = cif::format("%d,%3.1f", d, acceptorE).str();
+ NHO[i] = cif::format("{:d},{:3.1f}", d, acceptorE);
}
if (donor)
{
auto d = donor.nr() - info.nr();
- ONH[i] = cif::format("%d,%3.1f", d, donorE).str();
+ ONH[i] = cif::format("{:d},{:3.1f}", d, donorE);
}
}
// auto ca = residue.atomByID("CA");
auto const &[cax, cay, caz] = residue.ca_location();
- return cif::format("%5d%5d%1.1s%1.1s %c %c%c%c%c%c%c%c%c%c%4d%4d%c%4.0f %11s%11s%11s%11s %6.3f%6.1f%6.1f%6.1f%6.1f %6.1f %6.1f %6.1f",
+ return cif::format("{:5d}{:5d}{:1.1s}{:1.1s} {:1c} {:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:1c}{:4d}{:4d}{:1c}{:4.0f} {:>11s}{:>11s}{:>11s}{:>11s} {:6.3f}{:6.1f}{:6.1f}{:6.1f}{:6.1f} {:6.1f} {:6.1f} {:6.1f}",
info.nr(), residue.pdb_seq_num(), residue.pdb_ins_code(), residue.pdb_strand_id(), code,
ss, helix[3], helix[0], helix[1], helix[2], bend, chirality, bridgelabel[0], bridgelabel[1],
bp[0], bp[1], sheet, floor(info.accessibility() + 0.5),
@@ -144,8 +144,7 @@ std::string ResidueToDSSPLine(const dssp::residue_info &info)
residue.alpha().value_or(360),
residue.phi().value_or(360),
residue.psi().value_or(360),
- cax, cay, caz)
- .str();
+ cax, cay, caz);
}
void writeDSSP(const dssp &dssp, std::ostream &os)
@@ -168,40 +167,40 @@ void writeDSSP(const dssp &dssp, std::ostream &os)
<< dssp.get_pdb_header_line(dssp::pdb_record_type::SOURCE) << '.' << std::endl
<< dssp.get_pdb_header_line(dssp::pdb_record_type::AUTHOR) << '.' << std::endl;
- os << cif::format("%5d%3d%3d%3d%3d TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) .",
+ os << cif::format("{:5d}{:3d}{:3d}{:3d}{:3d} TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) .",
stats.count.residues, stats.count.chains, stats.count.SS_bridges, stats.count.intra_chain_SS_bridges, (stats.count.SS_bridges - stats.count.intra_chain_SS_bridges))
<< std::endl;
- os << cif::format("%8.1f ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) .", stats.accessible_surface) << std::endl;
+ os << cif::format("{:8.1f} ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) .", stats.accessible_surface) << std::endl;
// hydrogenbond summary
- os << cif::format("%5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds, (stats.count.H_bonds * 100.0 / stats.count.residues)) << std::endl;
+ os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds, (stats.count.H_bonds * 100.0 / stats.count.residues)) << std::endl;
- os << cif::format("%5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_parallel_bridges, (stats.count.H_bonds_in_parallel_bridges * 100.0 / stats.count.residues)) << std::endl;
+ os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_parallel_bridges, (stats.count.H_bonds_in_parallel_bridges * 100.0 / stats.count.residues)) << std::endl;
- os << cif::format("%5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_antiparallel_bridges, (stats.count.H_bonds_in_antiparallel_bridges * 100.0 / stats.count.residues)) << std::endl;
+ os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES .", stats.count.H_bonds_in_antiparallel_bridges, (stats.count.H_bonds_in_antiparallel_bridges * 100.0 / stats.count.residues)) << std::endl;
for (int k = 0; k < 11; ++k)
- os << cif::format("%5d%5.1f TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I%c%1d), SAME NUMBER PER 100 RESIDUES .", stats.count.H_Bonds_per_distance[k], (stats.count.H_Bonds_per_distance[k] * 100.0 / stats.count.residues), (k - 5 < 0 ? '-' : '+'), abs(k - 5)) << std::endl;
+ os << cif::format("{:5d}{:5.1f} TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I{:1c}{:1d}), SAME NUMBER PER 100 RESIDUES .", stats.count.H_Bonds_per_distance[k], (stats.count.H_Bonds_per_distance[k] * 100.0 / stats.count.residues), (k - 5 < 0 ? '-' : '+'), abs(k - 5)) << std::endl;
// histograms...
os << " 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** ." << std::endl;
for (auto hi : stats.histogram.residues_per_alpha_helix)
- os << cif::format("%3d", hi);
+ os << cif::format("{:3d}", hi);
os << " RESIDUES PER ALPHA HELIX ." << std::endl;
for (auto hi : stats.histogram.parallel_bridges_per_ladder)
- os << cif::format("%3d", hi);
+ os << cif::format("{:3d}", hi);
os << " PARALLEL BRIDGES PER LADDER ." << std::endl;
for (auto hi : stats.histogram.antiparallel_bridges_per_ladder)
- os << cif::format("%3d", hi);
+ os << cif::format("{:3d}", hi);
os << " ANTIPARALLEL BRIDGES PER LADDER ." << std::endl;
for (auto hi : stats.histogram.ladders_per_sheet)
- os << cif::format("%3d", hi);
+ os << cif::format("{:3d}", hi);
os << " LADDERS PER SHEET ." << std::endl;
// per residue information
@@ -215,7 +214,7 @@ void writeDSSP(const dssp &dssp, std::ostream &os)
// can be the transition to a different chain, or missing residues in the current chain
if (ri.nr() != last + 1)
- os << cif::format("%5d !%c 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0",
+ os << cif::format("{:5d} !{:1c} 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0",
(last + 1), (ri.chain_break() == dssp::chain_break_type::NewChain ? '*' : ' '))
<< std::endl;
=====================================
src/mkdssp.cpp
=====================================
@@ -129,8 +129,6 @@ int d_main(int argc, const char *argv[])
try
{
- auto &cf = cif::validator_factory::instance();
-
cif::gzio::ifstream in(config.operands().front());
if (not in.is_open())
{
@@ -138,11 +136,18 @@ int d_main(int argc, const char *argv[])
exit(1);
}
+ if (cif::VERBOSE > 0)
+ std::cerr << "Loading file...";
+
f.load(in);
- f.front().set_validator(&cf.get("mmcif_pdbx.dic"));
- if (f.empty() or f.front().get("pdbx_poly_seq_scheme") == nullptr)
- throw std::runtime_error("Missing pdbx_poly_seq_scheme, will attempt to recover...");
+ if (cif::VERBOSE > 0)
+ std::cerr << " fixup file...";
+
+ cif::pdb::fixup_pdbx(f);
+
+ if (cif::VERBOSE > 0)
+ std::cerr << " done\n";
}
catch (const std::exception &e)
{
=====================================
test/CMakeLists.txt
=====================================
@@ -1,7 +1,7 @@
CPMFindPackage(
NAME Catch2 3
GIT_REPOSITORY https://github.com/catchorg/Catch2.git
- GIT_TAG v3.8.0
+ GIT_TAG v3.4.0
EXCLUDE_FROM_ALL YES)
add_executable(unit-test-dssp ${CMAKE_CURRENT_SOURCE_DIR}/unit-test-dssp.cpp ${PROJECT_SOURCE_DIR}/libdssp/src/dssp-io.cpp)
=====================================
tools/depends.cmd
=====================================
@@ -1,10 +1,13 @@
@ECHO OFF
SET ZLIB_VERSION=1.3
+SET PCRE2_VERSION=10.45
IF NOT EXIST build_ci\libs (
MKDIR build_ci\libs
)
CD build_ci\libs
+
+ at REM Install ZLib
IF NOT EXIST zlib-%ZLIB_VERSION%.zip (
ECHO Downloading https://github.com/libarchive/zlib/archive/v%ZLIB_VERSION%.zip
curl -L -o zlib-%ZLIB_VERSION%.zip https://github.com/libarchive/zlib/archive/v%ZLIB_VERSION%.zip || EXIT /b 1
@@ -14,9 +17,24 @@ IF NOT EXIST zlib-%ZLIB_VERSION% (
C:\windows\system32\tar.exe -x -f zlib-%ZLIB_VERSION%.zip || EXIT /b 1
)
CD zlib-%ZLIB_VERSION%
-cmake -G "Visual Studio 17 2022" . || EXIT /b 1
-cmake --build . --target ALL_BUILD --config Release || EXIT /b 1
-cmake --build . --target RUN_TESTS --config Release || EXIT /b 1
-cmake --build . --target INSTALL --config Release || EXIT /b 1
+cmake -B build || EXIT /b 1
+cmake --build build --target ALL_BUILD --config Release || EXIT /b 1
+cmake --build build --target RUN_TESTS --config Release || EXIT /b 1
+cmake --build build --target INSTALL --config Release || EXIT /b 1
+
+ at REM Install PCRE2
+IF NOT EXIST pcre2-%PCRE2_VERSION%.zip (
+ ECHO Downloading https://github.com/PCRE2Project/pcre2/releases/download/pcre2-%PCRE2_VERSION%/pcre2-%PCRE2_VERSION%.zip
+ curl -L -o pcre2-%PCRE2_VERSION%.zip https://github.com/PCRE2Project/pcre2/releases/download/pcre2-%PCRE2_VERSION%/pcre2-%PCRE2_VERSION%.zip || EXIT /b 1
+)
+IF NOT EXIST pcre2-%PCRE2_VERSION% (
+ ECHO Unpacking pcre2-%PCRE2_VERSION%.zip
+ C:\windows\system32\tar.exe -x -f pcre2-%PCRE2_VERSION%.zip || EXIT /b 1
+)
+CD pcre2-%PCRE2_VERSION%
+cmake -B build -DPCRE2_BUILD_PCRE2GREP=OFF || EXIT /b 1
+cmake --build build --target ALL_BUILD --config Release || EXIT /b 1
+ at REM cmake --build build --target RUN_TESTS --config Release || EXIT /b 1
+cmake --build build --target INSTALL --config Release || EXIT /b 1
@EXIT /b 0
View it on GitLab: https://salsa.debian.org/med-team/dssp/-/compare/74ce64af543499fa4641fe108fa8fa8c02d9f192...0296fa033c7d3acec199177cf9a6a01c5464aa10
--
View it on GitLab: https://salsa.debian.org/med-team/dssp/-/compare/74ce64af543499fa4641fe108fa8fa8c02d9f192...0296fa033c7d3acec199177cf9a6a01c5464aa10
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