This tutorial shows how to access data from the MMTF datastructure.
from pyspark.sql import SparkSession
from mmtfPyspark.io import mmtfReader
from mmtfPyspark.utils import traverseStructureHierarchy
from mmtfPyspark import structureViewer
spark = SparkSession.builder.appName("1-MMTF-Datastructure").getOrCreate()
Here we download an HIV protease structure with a bound ligand (Nelfinavir).
pdb = mmtfReader.download_full_mmtf_files(["1OHR"])
Structures are represented as keyword-value pairs (tuples):
In this case, we only have one structure, so we can use the first() method to extract the data.
pdb_id = pdb.keys().first()
structure = pdb.values().first()
structureViewer.view_structure(pdb_id);
interactive(children=(IntSlider(value=0, continuous_update=False, description='Structure', max=0), Output()), …
traverseStructureHierachy provides methods to explore MMTF structures. See code how to access these data
traverseStructureHierarchy.print_metadata(structure)
*** METADATA *** StructureId : 1OHR Title : VIRACEPT (R) (NELFINAVIR MESYLATE, AG1343): A POTENT ORALLY BIOAVAILABLE INHIBITOR OF HIV-1 PROTEASE Deposition date : 1997-09-27 Release date : 1998-12-09 Experimental method(s): [X-RAY DIFFRACTION] Resolution : 2.0999999046325684 Rfree : None Rwork : 0.20000000298023224
traverseStructureHierarchy.print_structure_data(structure)
*** STRUCTURE DATA *** Number of models : 1 Number of chains : 5 Number of groups : 250 Number of atoms : 1952 Number of bonds : 1926
Entities are the unique molecular components in a structure.
This structure has one unique polymer (ASPARTYLPROTEASE), one non-polymer ligand, and water.
traverseStructureHierarchy.print_entity_info(structure)
*** ENTITY DATA *** entity type : 0 polymer entity description : 0 ASPARTYLPROTEASE entity sequence : 0 PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF entity type : 1 non-polymer entity description : 1 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE entity sequence : 1 entity type : 2 water entity description : 2 water entity sequence : 2
See code how to accesss these data
Note, the in PDB file for this structure you find chains A and B. These "PDB" chains are referred to by chainName in MMTF. Almost all operations in MMTF use the chainNames.
However, in the MMTF data structures, chains are split into polymer, non-polymer, and water chains. For this structure, there are 5 chains: 2 protein chains (99 groups each), 1 non-polymer chain (1 ligand group), and two water chains (29, 22 water groups). These 5 chains are refered to by their chainIds (A,B,C,D,E).
traverseStructureHierarchy.print_chain_info(structure)
*** CHAIN DATA *** Number of chains: 5 model: 1 chainName: A, chainId: A, groups: 99 chainName: B, chainId: B, groups: 99 chainName: A, chainId: C, groups: 1 chainName: A, chainId: D, groups: 29 chainName: B, chainId: E, groups: 22
See code how to accesss these data
In the data listed below, seq. index is the zero-based index of a specific group (residue) into the one-letter polymer sequence.
DSSP secStruct. is the DSSP secondary structure annotation recalculated by BioJava's implementation of the DSSP method.
traverseStructureHierarchy.print_chain_group_info(structure)
*** CHAIN AND GROUP DATA *** model: 1 chainName: A, chainId: A, groups: 99 groupName : PRO oneLetterCode : P seq. index : 0 numAtoms : 9 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 1 insertionCode : DSSP secStruct.: C groupName : GLN oneLetterCode : Q seq. index : 1 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 2 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 2 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 3 insertionCode : DSSP secStruct.: E groupName : THR oneLetterCode : T seq. index : 3 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 4 insertionCode : DSSP secStruct.: C groupName : LEU oneLetterCode : L seq. index : 4 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 5 insertionCode : DSSP secStruct.: S groupName : TRP oneLetterCode : W seq. index : 5 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 6 insertionCode : DSSP secStruct.: S groupName : GLN oneLetterCode : Q seq. index : 6 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 7 insertionCode : DSSP secStruct.: S groupName : ARG oneLetterCode : R seq. index : 7 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 8 insertionCode : DSSP secStruct.: C groupName : PRO oneLetterCode : P seq. index : 8 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 9 insertionCode : DSSP secStruct.: C groupName : LEU oneLetterCode : L seq. index : 9 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 10 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 10 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 11 insertionCode : DSSP secStruct.: E groupName : THR oneLetterCode : T seq. index : 11 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 12 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 12 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 13 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 13 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 14 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 14 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 15 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 15 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 16 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 16 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 17 insertionCode : DSSP secStruct.: T groupName : GLN oneLetterCode : Q seq. index : 17 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 18 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 18 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 19 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 19 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 20 insertionCode : DSSP secStruct.: E groupName : GLU oneLetterCode : E seq. index : 20 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 21 insertionCode : DSSP secStruct.: E groupName : ALA oneLetterCode : A seq. index : 21 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 22 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 22 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 23 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 23 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 24 insertionCode : DSSP secStruct.: E groupName : ASP oneLetterCode : D seq. index : 24 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 25 insertionCode : DSSP secStruct.: C groupName : THR oneLetterCode : T seq. index : 25 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 26 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 26 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 27 insertionCode : DSSP secStruct.: T groupName : ALA oneLetterCode : A seq. index : 27 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 28 insertionCode : DSSP secStruct.: C groupName : ASP oneLetterCode : D seq. index : 28 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 29 insertionCode : DSSP secStruct.: S groupName : ASP oneLetterCode : D seq. index : 29 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 30 insertionCode : DSSP secStruct.: S groupName : THR oneLetterCode : T seq. index : 30 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 31 insertionCode : DSSP secStruct.: C groupName : VAL oneLetterCode : V seq. index : 31 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 32 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 32 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 33 insertionCode : DSSP secStruct.: E groupName : GLU oneLetterCode : E seq. index : 33 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 34 insertionCode : DSSP secStruct.: C groupName : GLU oneLetterCode : E seq. index : 34 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 35 insertionCode : DSSP secStruct.: S groupName : MET oneLetterCode : M seq. index : 35 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 36 insertionCode : DSSP secStruct.: C groupName : SER oneLetterCode : S seq. index : 36 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 37 insertionCode : DSSP secStruct.: C groupName : LEU oneLetterCode : L seq. index : 37 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 38 insertionCode : DSSP secStruct.: C groupName : PRO oneLetterCode : P seq. index : 38 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 39 insertionCode : DSSP secStruct.: S groupName : GLY oneLetterCode : G seq. index : 39 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 40 insertionCode : DSSP secStruct.: S groupName : ARG oneLetterCode : R seq. index : 40 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 41 insertionCode : DSSP secStruct.: C groupName : TRP oneLetterCode : W seq. index : 41 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 42 insertionCode : DSSP secStruct.: C groupName : LYS oneLetterCode : K seq. index : 42 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 43 insertionCode : DSSP secStruct.: E groupName : PRO oneLetterCode : P seq. index : 43 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 44 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 44 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 45 insertionCode : DSSP secStruct.: E groupName : MET oneLetterCode : M seq. index : 45 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 46 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 46 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 47 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 47 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 48 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 48 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 49 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 49 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 50 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 50 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 51 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 51 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 52 insertionCode : DSSP secStruct.: E groupName : PHE oneLetterCode : F seq. index : 52 numAtoms : 12 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 53 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 53 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 54 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 54 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 55 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 55 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 56 insertionCode : DSSP secStruct.: E groupName : ARG oneLetterCode : R seq. index : 56 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 57 insertionCode : DSSP secStruct.: E groupName : GLN oneLetterCode : Q seq. index : 57 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 58 insertionCode : DSSP secStruct.: E groupName : TYR oneLetterCode : Y seq. index : 58 numAtoms : 14 numBonds : 14 chemCompType : L-PEPTIDE LINKING groupId : 59 insertionCode : DSSP secStruct.: E groupName : ASP oneLetterCode : D seq. index : 59 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 60 insertionCode : DSSP secStruct.: E groupName : GLN oneLetterCode : Q seq. index : 60 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 61 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 61 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 62 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 62 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 63 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 63 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 64 insertionCode : DSSP secStruct.: E groupName : GLU oneLetterCode : E seq. index : 64 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 65 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 65 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 66 insertionCode : DSSP secStruct.: E groupName : CYS oneLetterCode : C seq. index : 66 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 67 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 67 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 68 insertionCode : DSSP secStruct.: T groupName : HIS oneLetterCode : H seq. index : 68 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 69 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 69 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 70 insertionCode : DSSP secStruct.: E groupName : ALA oneLetterCode : A seq. index : 70 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 71 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 71 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 72 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 72 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 73 insertionCode : DSSP secStruct.: E groupName : THR oneLetterCode : T seq. index : 73 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 74 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 74 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 75 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 75 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 76 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 76 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 77 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 77 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 78 insertionCode : DSSP secStruct.: S groupName : PRO oneLetterCode : P seq. index : 78 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 79 insertionCode : DSSP secStruct.: C groupName : THR oneLetterCode : T seq. index : 79 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 80 insertionCode : DSSP secStruct.: C groupName : PRO oneLetterCode : P seq. index : 80 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 81 insertionCode : DSSP secStruct.: S groupName : VAL oneLetterCode : V seq. index : 81 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 82 insertionCode : DSSP secStruct.: S groupName : ASN oneLetterCode : N seq. index : 82 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 83 insertionCode : DSSP secStruct.: C groupName : ILE oneLetterCode : I seq. index : 83 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 84 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 84 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 85 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 85 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 86 insertionCode : DSSP secStruct.: C groupName : ARG oneLetterCode : R seq. index : 86 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 87 insertionCode : DSSP secStruct.: H groupName : ASN oneLetterCode : N seq. index : 87 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 88 insertionCode : DSSP secStruct.: H groupName : LEU oneLetterCode : L seq. index : 88 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 89 insertionCode : DSSP secStruct.: H groupName : LEU oneLetterCode : L seq. index : 89 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 90 insertionCode : DSSP secStruct.: H groupName : THR oneLetterCode : T seq. index : 90 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 91 insertionCode : DSSP secStruct.: T groupName : GLN oneLetterCode : Q seq. index : 91 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 92 insertionCode : DSSP secStruct.: T groupName : ILE oneLetterCode : I seq. index : 92 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 93 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 93 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 94 insertionCode : DSSP secStruct.: T groupName : CYS oneLetterCode : C seq. index : 94 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 95 insertionCode : DSSP secStruct.: C groupName : THR oneLetterCode : T seq. index : 95 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 96 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 96 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 97 insertionCode : DSSP secStruct.: E groupName : ASN oneLetterCode : N seq. index : 97 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 98 insertionCode : DSSP secStruct.: E groupName : PHE oneLetterCode : F seq. index : 98 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 99 insertionCode : DSSP secStruct.: T chainName: B, chainId: B, groups: 99 groupName : PRO oneLetterCode : P seq. index : 0 numAtoms : 9 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 1 insertionCode : DSSP secStruct.: T groupName : GLN oneLetterCode : Q seq. index : 1 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 2 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 2 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 3 insertionCode : DSSP secStruct.: E groupName : THR oneLetterCode : T seq. index : 3 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 4 insertionCode : DSSP secStruct.: C groupName : LEU oneLetterCode : L seq. index : 4 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 5 insertionCode : DSSP secStruct.: S groupName : TRP oneLetterCode : W seq. index : 5 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 6 insertionCode : DSSP secStruct.: S groupName : GLN oneLetterCode : Q seq. index : 6 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 7 insertionCode : DSSP secStruct.: S groupName : ARG oneLetterCode : R seq. index : 7 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 8 insertionCode : DSSP secStruct.: C groupName : PRO oneLetterCode : P seq. index : 8 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 9 insertionCode : DSSP secStruct.: C groupName : LEU oneLetterCode : L seq. index : 9 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 10 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 10 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 11 insertionCode : DSSP secStruct.: E groupName : THR oneLetterCode : T seq. index : 11 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 12 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 12 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 13 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 13 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 14 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 14 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 15 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 15 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 16 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 16 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 17 insertionCode : DSSP secStruct.: T groupName : GLN oneLetterCode : Q seq. index : 17 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 18 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 18 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 19 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 19 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 20 insertionCode : DSSP secStruct.: E groupName : GLU oneLetterCode : E seq. index : 20 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 21 insertionCode : DSSP secStruct.: E groupName : ALA oneLetterCode : A seq. index : 21 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 22 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 22 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 23 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 23 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 24 insertionCode : DSSP secStruct.: E groupName : ASP oneLetterCode : D seq. index : 24 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 25 insertionCode : DSSP secStruct.: C groupName : THR oneLetterCode : T seq. index : 25 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 26 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 26 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 27 insertionCode : DSSP secStruct.: T groupName : ALA oneLetterCode : A seq. index : 27 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 28 insertionCode : DSSP secStruct.: C groupName : ASP oneLetterCode : D seq. index : 28 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 29 insertionCode : DSSP secStruct.: S groupName : ASP oneLetterCode : D seq. index : 29 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 30 insertionCode : DSSP secStruct.: S groupName : THR oneLetterCode : T seq. index : 30 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 31 insertionCode : DSSP secStruct.: C groupName : VAL oneLetterCode : V seq. index : 31 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 32 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 32 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 33 insertionCode : DSSP secStruct.: E groupName : GLU oneLetterCode : E seq. index : 33 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 34 insertionCode : DSSP secStruct.: E groupName : GLU oneLetterCode : E seq. index : 34 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 35 insertionCode : DSSP secStruct.: S groupName : MET oneLetterCode : M seq. index : 35 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 36 insertionCode : DSSP secStruct.: C groupName : SER oneLetterCode : S seq. index : 36 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 37 insertionCode : DSSP secStruct.: C groupName : LEU oneLetterCode : L seq. index : 37 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 38 insertionCode : DSSP secStruct.: C groupName : PRO oneLetterCode : P seq. index : 38 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 39 insertionCode : DSSP secStruct.: S groupName : GLY oneLetterCode : G seq. index : 39 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 40 insertionCode : DSSP secStruct.: S groupName : ARG oneLetterCode : R seq. index : 40 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 41 insertionCode : DSSP secStruct.: C groupName : TRP oneLetterCode : W seq. index : 41 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 42 insertionCode : DSSP secStruct.: C groupName : LYS oneLetterCode : K seq. index : 42 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 43 insertionCode : DSSP secStruct.: E groupName : PRO oneLetterCode : P seq. index : 43 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 44 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 44 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 45 insertionCode : DSSP secStruct.: E groupName : MET oneLetterCode : M seq. index : 45 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 46 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 46 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 47 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 47 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 48 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 48 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 49 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 49 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 50 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 50 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 51 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 51 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 52 insertionCode : DSSP secStruct.: E groupName : PHE oneLetterCode : F seq. index : 52 numAtoms : 12 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 53 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 53 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 54 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 54 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 55 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 55 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 56 insertionCode : DSSP secStruct.: E groupName : ARG oneLetterCode : R seq. index : 56 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 57 insertionCode : DSSP secStruct.: E groupName : GLN oneLetterCode : Q seq. index : 57 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 58 insertionCode : DSSP secStruct.: E groupName : TYR oneLetterCode : Y seq. index : 58 numAtoms : 14 numBonds : 14 chemCompType : L-PEPTIDE LINKING groupId : 59 insertionCode : DSSP secStruct.: E groupName : ASP oneLetterCode : D seq. index : 59 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 60 insertionCode : DSSP secStruct.: E groupName : GLN oneLetterCode : Q seq. index : 60 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 61 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 61 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 62 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 62 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 63 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 63 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 64 insertionCode : DSSP secStruct.: E groupName : GLU oneLetterCode : E seq. index : 64 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 65 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 65 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 66 insertionCode : DSSP secStruct.: E groupName : CYS oneLetterCode : C seq. index : 66 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 67 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 67 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 68 insertionCode : DSSP secStruct.: T groupName : HIS oneLetterCode : H seq. index : 68 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 69 insertionCode : DSSP secStruct.: E groupName : LYS oneLetterCode : K seq. index : 69 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 70 insertionCode : DSSP secStruct.: E groupName : ALA oneLetterCode : A seq. index : 70 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 71 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 71 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 72 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 72 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 73 insertionCode : DSSP secStruct.: E groupName : THR oneLetterCode : T seq. index : 73 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 74 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 74 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 75 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 75 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 76 insertionCode : DSSP secStruct.: E groupName : VAL oneLetterCode : V seq. index : 76 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 77 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 77 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 78 insertionCode : DSSP secStruct.: E groupName : PRO oneLetterCode : P seq. index : 78 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 79 insertionCode : DSSP secStruct.: S groupName : THR oneLetterCode : T seq. index : 79 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 80 insertionCode : DSSP secStruct.: C groupName : PRO oneLetterCode : P seq. index : 80 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 81 insertionCode : DSSP secStruct.: S groupName : VAL oneLetterCode : V seq. index : 81 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 82 insertionCode : DSSP secStruct.: S groupName : ASN oneLetterCode : N seq. index : 82 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 83 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 83 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 84 insertionCode : DSSP secStruct.: E groupName : ILE oneLetterCode : I seq. index : 84 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 85 insertionCode : DSSP secStruct.: E groupName : GLY oneLetterCode : G seq. index : 85 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 86 insertionCode : DSSP secStruct.: C groupName : ARG oneLetterCode : R seq. index : 86 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 87 insertionCode : DSSP secStruct.: H groupName : ASN oneLetterCode : N seq. index : 87 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 88 insertionCode : DSSP secStruct.: H groupName : LEU oneLetterCode : L seq. index : 88 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 89 insertionCode : DSSP secStruct.: H groupName : LEU oneLetterCode : L seq. index : 89 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 90 insertionCode : DSSP secStruct.: H groupName : THR oneLetterCode : T seq. index : 90 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 91 insertionCode : DSSP secStruct.: T groupName : GLN oneLetterCode : Q seq. index : 91 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 92 insertionCode : DSSP secStruct.: T groupName : ILE oneLetterCode : I seq. index : 92 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 93 insertionCode : DSSP secStruct.: T groupName : GLY oneLetterCode : G seq. index : 93 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 94 insertionCode : DSSP secStruct.: T groupName : CYS oneLetterCode : C seq. index : 94 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 95 insertionCode : DSSP secStruct.: C groupName : THR oneLetterCode : T seq. index : 95 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 96 insertionCode : DSSP secStruct.: E groupName : LEU oneLetterCode : L seq. index : 96 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 97 insertionCode : DSSP secStruct.: E groupName : ASN oneLetterCode : N seq. index : 97 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 98 insertionCode : DSSP secStruct.: E groupName : PHE oneLetterCode : F seq. index : 98 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 99 insertionCode : DSSP secStruct.: C chainName: A, chainId: C, groups: 1 groupName : 1UN oneLetterCode : ? seq. index : -1 numAtoms : 44 numBonds : 47 chemCompType : NON-POLYMER groupId : 201 insertionCode : DSSP secStruct.: C chainName: A, chainId: D, groups: 29 groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 303 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 304 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 307 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 311 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 312 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 313 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 315 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 321 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 325 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 326 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 330 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 334 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 335 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 336 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 406 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 407 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 410 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 411 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 414 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 421 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 423 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 425 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 426 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 432 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 433 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 507 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 508 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 510 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 515 insertionCode : DSSP secStruct.: C chainName: B, chainId: E, groups: 22 groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 301 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 302 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 305 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 308 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 309 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 314 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 318 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 319 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 329 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 338 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 343 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 403 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 408 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 413 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 415 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 416 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 422 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 424 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 431 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 506 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 513 insertionCode : DSSP secStruct.: C groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 514 insertionCode : DSSP secStruct.: C
traverseStructureHierarchy.print_chain_entity_group_atom_info(structure)
*** CHAIN ENTITY GROUP ATOM DATA *** model: 1 chainName: A, chainId: A, groups: 99 entity type : polymer entity description : ASPARTYLPROTEASE entity sequence : PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF groupName : PRO oneLetterCode : P seq. index : 0 numAtoms : 9 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 1 insertionCode : DSSP secStruct.: C Atoms : 1 N -3.477 7.714 33.891 1.0 26.32 N 2 CA -2.582 6.722 34.505 1.0 24.3 C 3 C -1.168 6.908 34.016 1.0 22.52 C 4 O -0.984 7.654 33.063 1.0 22.27 O 5 CB -3.083 5.331 34.122 1.0 26.46 C 6 CG -3.631 5.623 32.74 1.0 26.17 C 7 CD -4.339 6.972 32.959 1.0 26.04 C 8 H2 -4.023 8.297 34.55 1.0 0.0 H 9 H3 -2.859 8.366 33.35 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 1 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 2 insertionCode : DSSP secStruct.: E Atoms : 10 N -0.202 6.298 34.719 1.0 21.05 N 11 CA 1.227 6.322 34.388 1.0 20.66 C 12 C 1.468 4.855 34.135 1.0 21.59 C 13 O 1.254 4.029 35.03 1.0 23.54 O 14 CB 2.12 6.752 35.545 1.0 21.58 C 15 CG 3.544 6.716 34.981 1.0 28.82 C 16 CD 4.562 7.368 35.911 1.0 35.0 C 17 OE1 5.102 6.746 36.825 1.0 39.78 O 18 NE2 4.869 8.639 35.727 1.0 32.28 N 19 H -0.417 5.763 35.51 1.0 0.0 H 20 HE21 5.519 9.071 36.309 1.0 0.0 H 21 HE22 4.435 9.133 35.0 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 2 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 3 insertionCode : DSSP secStruct.: E Atoms : 22 N 1.791 4.514 32.909 1.0 18.49 N 23 CA 2.025 3.13 32.516 1.0 15.59 C 24 C 3.49 2.877 32.292 1.0 16.41 C 25 O 4.136 3.649 31.579 1.0 16.74 O 26 CB 1.22 2.856 31.225 1.0 18.55 C 27 CG1 -0.274 3.15 31.478 1.0 23.59 C 28 CG2 1.451 1.395 30.777 1.0 19.5 C 29 CD1 -1.224 2.959 30.276 1.0 25.11 C 30 H 1.925 5.216 32.239 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 3 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 4 insertionCode : DSSP secStruct.: C Atoms : 31 N 4.046 1.91 32.996 1.0 15.1 N 32 CA 5.445 1.582 32.784 1.0 14.68 C 33 C 5.518 0.592 31.639 1.0 13.94 C 34 O 4.499 0.021 31.239 1.0 14.68 O 35 CB 6.069 1.0 34.054 1.0 16.21 C 36 OG1 5.283 -0.124 34.466 1.0 12.67 O 37 CG2 6.191 2.095 35.125 1.0 12.26 C 38 H 3.514 1.446 33.654 1.0 0.0 H 39 HG1 4.452 0.2 34.79 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 4 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 5 insertionCode : DSSP secStruct.: S Atoms : 40 N 6.703 0.315 31.166 1.0 14.15 N 41 CA 6.785 -0.554 30.019 1.0 12.82 C 42 C 7.419 -1.901 30.295 1.0 13.7 C 43 O 7.911 -2.55 29.378 1.0 13.97 O 44 CB 7.517 0.31 28.951 1.0 12.59 C 45 CG 6.757 1.617 28.538 1.0 12.91 C 46 CD1 7.711 2.481 27.691 1.0 8.57 C 47 CD2 5.519 1.335 27.689 1.0 11.59 C 48 H 7.503 0.736 31.525 1.0 0.0 H groupName : TRP oneLetterCode : W seq. index : 5 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 6 insertionCode : DSSP secStruct.: S Atoms : 49 N 7.475 -2.389 31.54 1.0 16.34 N 50 CA 8.086 -3.722 31.686 1.0 17.27 C 51 C 7.222 -4.723 30.966 1.0 18.35 C 52 O 7.7 -5.782 30.565 1.0 21.94 O 53 CB 8.253 -4.068 33.174 1.0 18.39 C 54 CG 9.055 -3.0 33.833 1.0 18.43 C 55 CD1 8.55 -1.884 34.535 1.0 21.0 C 56 CD2 10.44 -2.831 33.866 1.0 18.06 C 57 NE1 9.539 -1.073 34.978 1.0 21.44 N 58 CE2 10.702 -1.624 34.559 1.0 16.99 C 59 CE3 11.453 -3.591 33.328 1.0 17.51 C 60 CZ2 11.987 -1.193 34.759 1.0 18.49 C 61 CZ3 12.74 -3.143 33.524 1.0 17.26 C 62 CH2 13.009 -1.97 34.233 1.0 22.74 C 63 H 7.032 -1.928 32.281 1.0 0.0 H 64 HE1 9.435 -0.297 35.564 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 6 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 7 insertionCode : DSSP secStruct.: S Atoms : 65 N 5.939 -4.444 30.794 1.0 15.33 N 66 CA 5.058 -5.367 30.059 1.0 15.0 C 67 C 4.5 -4.601 28.879 1.0 15.33 C 68 O 4.586 -3.386 28.852 1.0 16.52 O 69 CB 3.861 -5.836 30.934 1.0 17.99 C 70 CG 4.24 -6.485 32.301 1.0 21.65 C 71 H 5.579 -3.547 30.973 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 7 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 8 insertionCode : DSSP secStruct.: C Atoms : 72 N 3.928 -5.244 27.883 1.0 11.34 N 73 CA 3.337 -4.516 26.766 1.0 13.72 C 74 C 2.269 -3.561 27.32 1.0 11.37 C 75 O 1.467 -3.978 28.169 1.0 11.31 O 76 CB 2.649 -5.478 25.803 1.0 14.77 C 77 CG 3.616 -6.377 25.054 1.0 22.19 C 78 CD 2.948 -6.99 23.835 1.0 30.61 C 79 NE 3.985 -7.771 23.151 1.0 43.73 N 80 CZ 3.775 -9.028 22.736 1.0 52.14 C 81 NH1 2.596 -9.627 22.913 1.0 58.85 N 82 NH2 4.79 -9.754 22.262 1.0 56.15 N 83 H 3.932 -6.226 27.91 1.0 0.0 H 84 HE 4.861 -7.379 22.988 1.0 0.0 H 85 HH11 1.838 -9.147 23.355 1.0 0.0 H 86 HH12 2.478 -10.577 22.612 1.0 0.0 H 87 HH21 5.716 -9.383 22.236 1.0 0.0 H 88 HH22 4.625 -10.701 21.979 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 8 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 9 insertionCode : DSSP secStruct.: C Atoms : 89 N 2.172 -2.321 26.842 1.0 11.49 N 90 CA 1.129 -1.406 27.363 1.0 10.57 C 91 C -0.257 -1.705 26.796 1.0 14.13 C 92 O -0.755 -1.042 25.886 1.0 16.37 O 93 CB 1.657 0.016 27.042 1.0 8.55 C 94 CG 2.572 -0.239 25.823 1.0 6.91 C 95 CD 3.178 -1.643 26.014 1.0 8.99 C groupName : LEU oneLetterCode : L seq. index : 9 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 10 insertionCode : DSSP secStruct.: E Atoms : 96 N -0.873 -2.804 27.224 1.0 14.58 N 97 CA -2.215 -3.123 26.73 1.0 17.62 C 98 C -3.266 -2.469 27.601 1.0 20.3 C 99 O -3.072 -2.331 28.819 1.0 21.21 O 100 CB -2.476 -4.62 26.757 1.0 16.94 C 101 CG -1.645 -5.465 25.787 1.0 19.53 C 102 CD1 -1.641 -6.895 26.388 1.0 21.76 C 103 CD2 -2.177 -5.391 24.33 1.0 16.55 C 104 H -0.443 -3.371 27.899 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 10 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 11 insertionCode : DSSP secStruct.: E Atoms : 105 N -4.395 -2.081 27.034 1.0 17.94 N 106 CA -5.463 -1.475 27.829 1.0 16.52 C 107 C -6.76 -1.905 27.179 1.0 14.34 C 108 O -6.775 -2.466 26.096 1.0 13.58 O 109 CB -5.367 0.097 27.852 1.0 17.22 C 110 CG1 -4.104 0.568 28.653 1.0 14.33 C 111 CG2 -5.399 0.609 26.392 1.0 15.31 C 112 H -4.545 -2.19 26.073 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 11 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 12 insertionCode : DSSP secStruct.: E Atoms : 113 N -7.853 -1.762 27.898 1.0 16.45 N 114 CA -9.183 -2.107 27.445 1.0 16.32 C 115 C -9.743 -0.899 26.741 1.0 16.24 C 116 O -9.597 0.232 27.211 1.0 15.31 O 117 CB -10.041 -2.518 28.718 1.0 21.28 C 118 OG1 -9.373 -3.589 29.419 1.0 21.86 O 119 CG2 -11.442 -2.996 28.329 1.0 21.21 C 120 H -7.779 -1.403 28.806 1.0 0.0 H 121 HG1 -9.292 -4.35 28.839 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 12 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 13 insertionCode : DSSP secStruct.: E Atoms : 122 N -10.4 -1.1 25.633 1.0 14.77 N 123 CA -11.004 -0.006 24.902 1.0 15.59 C 124 C -12.427 -0.437 24.682 1.0 17.87 C 125 O -12.755 -1.621 24.827 1.0 19.07 O 126 CB -10.332 0.219 23.54 1.0 15.3 C 127 CG1 -10.445 -1.036 22.667 1.0 17.28 C 128 CG2 -8.857 0.622 23.788 1.0 9.09 C 129 CD1 -10.159 -0.782 21.167 1.0 23.02 C 130 H -10.556 -2.001 25.298 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 13 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 14 insertionCode : DSSP secStruct.: E Atoms : 131 N -13.301 0.484 24.351 1.0 19.65 N 132 CA -14.697 0.127 24.11 1.0 19.56 C 133 C -14.95 0.732 22.781 1.0 20.44 C 134 O -14.674 1.925 22.603 1.0 19.58 O 135 CB -15.57 0.755 25.178 1.0 22.85 C 136 CG -17.049 0.449 24.883 1.0 25.7 C 137 CD -17.938 0.956 26.021 1.0 28.53 C 138 H -13.03 1.421 24.241 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 14 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 15 insertionCode : DSSP secStruct.: E Atoms : 139 N -15.443 -0.063 21.837 1.0 22.82 N 140 CA -15.703 0.416 20.472 1.0 23.49 C 141 C -16.833 -0.397 19.914 1.0 24.04 C 142 O -16.879 -1.639 20.067 1.0 23.72 O 143 CB -14.389 0.275 19.576 1.0 24.22 C 144 CG1 -14.76 0.831 18.194 1.0 25.44 C 145 CG2 -13.825 -1.175 19.544 1.0 21.45 C 146 CD1 -13.612 0.969 17.18 1.0 30.09 C 147 H -15.588 -1.013 22.039 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 15 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 16 insertionCode : DSSP secStruct.: T Atoms : 148 N -17.796 0.279 19.303 1.0 26.23 N 149 CA -18.985 -0.373 18.739 1.0 27.27 C 150 C -19.701 -1.109 19.866 1.0 28.06 C 151 O -20.382 -2.082 19.603 1.0 33.99 O 152 H -17.684 1.256 19.118 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 16 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 17 insertionCode : DSSP secStruct.: T Atoms : 153 N -19.609 -0.666 21.116 1.0 28.61 N 154 CA -20.284 -1.374 22.227 1.0 27.34 C 155 C -19.523 -2.6 22.727 1.0 31.79 C 156 O -19.947 -3.293 23.653 1.0 33.65 O 157 H -19.056 0.108 21.32 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 17 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 18 insertionCode : DSSP secStruct.: E Atoms : 158 N -18.348 -2.883 22.177 1.0 30.13 N 159 CA -17.568 -4.04 22.624 1.0 26.98 C 160 C -16.302 -3.657 23.331 1.0 23.48 C 161 O -15.686 -2.643 23.04 1.0 24.16 O 162 CB -17.147 -4.898 21.453 1.0 34.39 C 163 CG -18.244 -5.251 20.449 1.0 42.2 C 164 CD -17.798 -6.568 19.84 1.0 50.93 C 165 OE1 -18.185 -7.643 20.302 1.0 54.67 O 166 NE2 -16.921 -6.559 18.831 1.0 51.3 N 167 H -17.977 -2.32 21.474 1.0 0.0 H 168 HE21 -16.63 -7.406 18.444 1.0 0.0 H 169 HE22 -16.567 -5.712 18.49 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 18 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 19 insertionCode : DSSP secStruct.: E Atoms : 170 N -15.902 -4.455 24.271 1.0 20.16 N 171 CA -14.659 -4.229 24.978 1.0 19.9 C 172 C -13.608 -5.0 24.223 1.0 21.16 C 173 O -13.886 -6.124 23.789 1.0 25.48 O 174 CB -14.741 -4.766 26.414 1.0 19.75 C 175 CG -15.803 -4.054 27.267 1.0 22.52 C 176 CD1 -15.786 -4.641 28.681 1.0 21.98 C 177 CD2 -15.524 -2.528 27.278 1.0 26.97 C 178 H -16.456 -5.222 24.514 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 19 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 20 insertionCode : DSSP secStruct.: E Atoms : 179 N -12.418 -4.474 24.044 1.0 18.36 N 180 CA -11.314 -5.158 23.366 1.0 16.09 C 181 C -10.059 -4.684 24.058 1.0 17.23 C 182 O -10.094 -3.71 24.803 1.0 17.36 O 183 CB -11.172 -4.788 21.904 1.0 16.93 C 184 CG -12.297 -5.421 21.127 1.0 25.08 C 185 CD -12.305 -4.989 19.672 1.0 33.51 C 186 CE -13.488 -5.675 18.944 1.0 38.92 C 187 NZ -13.257 -7.133 18.883 1.0 42.49 N 188 H -12.254 -3.563 24.376 1.0 0.0 H 189 HZ1 -12.367 -7.319 18.381 1.0 0.0 H 190 HZ2 -13.192 -7.504 19.852 1.0 0.0 H 191 HZ3 -14.043 -7.6 18.389 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 20 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 21 insertionCode : DSSP secStruct.: E Atoms : 192 N -8.978 -5.421 23.912 1.0 14.91 N 193 CA -7.699 -5.07 24.514 1.0 19.14 C 194 C -6.877 -4.465 23.413 1.0 14.94 C 195 O -6.9 -4.997 22.292 1.0 15.96 O 196 CB -7.088 -6.355 25.064 1.0 22.26 C 197 CG -5.915 -6.081 25.993 1.0 39.18 C 198 CD -6.187 -6.72 27.368 1.0 49.6 C 199 OE1 -6.83 -6.077 28.233 1.0 51.88 O 200 OE2 -5.745 -7.872 27.533 1.0 52.68 O 201 H -9.005 -6.219 23.364 1.0 0.0 H groupName : ALA oneLetterCode : A seq. index : 21 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 22 insertionCode : DSSP secStruct.: E Atoms : 202 N -6.119 -3.438 23.655 1.0 13.17 N 203 CA -5.335 -2.836 22.564 1.0 15.2 C 204 C -4.047 -2.287 23.12 1.0 13.64 C 205 O -3.935 -2.012 24.316 1.0 13.84 O 206 CB -6.111 -1.706 21.894 1.0 14.47 C 207 H -6.008 -3.055 24.544 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 22 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 23 insertionCode : DSSP secStruct.: E Atoms : 208 N -3.037 -2.242 22.274 1.0 12.25 N 209 CA -1.691 -1.794 22.634 1.0 12.69 C 210 C -1.504 -0.3 22.414 1.0 13.93 C 211 O -1.824 0.186 21.319 1.0 13.81 O 212 CB -0.755 -2.657 21.752 1.0 13.77 C 213 CG 0.764 -2.443 21.843 1.0 17.06 C 214 CD1 1.254 -3.015 23.175 1.0 19.76 C 215 CD2 1.477 -3.121 20.643 1.0 16.13 C 216 H -3.187 -2.511 21.349 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 23 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 24 insertionCode : DSSP secStruct.: E Atoms : 217 N -1.032 0.458 23.417 1.0 11.57 N 218 CA -0.769 1.886 23.21 1.0 9.04 C 219 C 0.551 1.918 22.414 1.0 9.24 C 220 O 1.636 1.603 22.918 1.0 8.06 O 221 CB -0.64 2.554 24.576 1.0 11.84 C 222 CG -1.949 2.519 25.411 1.0 14.96 C 223 CD1 -1.724 3.412 26.635 1.0 12.64 C 224 CD2 -3.159 3.028 24.609 1.0 11.51 C 225 H -0.872 0.046 24.293 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 24 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 25 insertionCode : DSSP secStruct.: C Atoms : 226 N 0.558 2.42 21.206 1.0 8.42 N 227 CA 1.768 2.342 20.419 1.0 6.98 C 228 C 2.244 3.668 19.864 1.0 8.08 C 229 O 1.729 4.126 18.852 1.0 6.44 O 230 CB 1.35 1.286 19.392 1.0 8.4 C 231 CG 2.445 0.966 18.381 1.0 12.62 C 232 OD1 3.532 1.521 18.438 1.0 12.03 O 233 OD2 2.191 0.118 17.541 1.0 15.76 O 234 H -0.242 2.861 20.841 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 25 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 26 insertionCode : DSSP secStruct.: T Atoms : 235 N 3.229 4.312 20.48 1.0 6.9 N 236 CA 3.717 5.621 19.999 1.0 3.92 C 237 C 4.421 5.54 18.663 1.0 8.41 C 238 O 4.724 6.566 18.083 1.0 12.54 O 239 CB 4.661 6.179 21.014 1.0 2.14 C 240 OG1 5.78 5.28 21.153 1.0 7.8 O 241 CG2 3.901 6.348 22.377 1.0 2.0 C 242 H 3.599 3.977 21.33 1.0 0.0 H 243 HG1 6.394 5.48 20.42 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 26 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 27 insertionCode : DSSP secStruct.: T Atoms : 244 N 4.826 4.339 18.223 1.0 9.67 N 245 CA 5.498 4.092 16.929 1.0 7.85 C 246 C 4.458 3.944 15.797 1.0 9.71 C 247 O 4.811 3.849 14.609 1.0 11.54 O 248 H 4.629 3.575 18.79 1.0 0.0 H groupName : ALA oneLetterCode : A seq. index : 27 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 28 insertionCode : DSSP secStruct.: C Atoms : 249 N 3.177 3.803 16.094 1.0 7.28 N 250 CA 2.188 3.697 15.026 1.0 10.31 C 251 C 1.562 5.072 14.806 1.0 13.1 C 252 O 1.156 5.789 15.737 1.0 13.57 O 253 CB 1.025 2.758 15.363 1.0 3.89 C 254 H 2.848 3.887 17.014 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 28 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 29 insertionCode : DSSP secStruct.: S Atoms : 255 N 1.497 5.481 13.534 1.0 14.17 N 256 CA 0.857 6.772 13.186 1.0 13.2 C 257 C -0.656 6.61 13.239 1.0 12.84 C 258 O -1.376 7.546 13.588 1.0 11.64 O 259 CB 1.154 7.266 11.754 1.0 9.09 C 260 CG 2.632 7.434 11.443 1.0 13.71 C 261 OD1 3.438 7.753 12.315 1.0 15.7 O 262 OD2 2.963 7.264 10.283 1.0 17.07 O 263 H 1.904 4.937 12.835 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 29 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 30 insertionCode : DSSP secStruct.: S Atoms : 264 N -1.126 5.41 12.877 1.0 14.2 N 265 CA -2.563 5.078 12.835 1.0 11.99 C 266 C -3.011 4.06 13.873 1.0 14.09 C 267 O -2.185 3.445 14.548 1.0 13.59 O 268 CB -2.887 4.531 11.441 1.0 13.4 C 269 CG -2.199 5.363 10.362 1.0 15.81 C 270 OD1 -2.633 6.473 10.129 1.0 12.36 O 271 OD2 -1.216 4.915 9.78 1.0 15.24 O 272 H -0.511 4.668 12.718 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 30 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 31 insertionCode : DSSP secStruct.: C Atoms : 273 N -4.325 3.941 14.021 1.0 10.84 N 274 CA -5.002 2.998 14.903 1.0 11.09 C 275 C -5.553 1.899 13.998 1.0 13.1 C 276 O -6.386 2.099 13.096 1.0 9.88 O 277 CB -6.137 3.727 15.653 1.0 11.56 C 278 OG1 -5.51 4.655 16.564 1.0 14.69 O 279 CG2 -7.05 2.779 16.415 1.0 7.27 C 280 H -4.921 4.531 13.515 1.0 0.0 H 281 HG1 -5.13 4.141 17.268 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 31 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 32 insertionCode : DSSP secStruct.: E Atoms : 282 N -5.111 0.694 14.291 1.0 12.7 N 283 CA -5.487 -0.47 13.511 1.0 12.93 C 284 C -6.037 -1.559 14.399 1.0 12.17 C 285 O -5.392 -1.992 15.343 1.0 12.43 O 286 CB -4.244 -1.014 12.746 1.0 14.15 C 287 CG1 -4.686 -2.063 11.71 1.0 16.15 C 288 CG2 -3.503 0.144 12.08 1.0 15.01 C 289 H -4.563 0.571 15.098 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 32 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 33 insertionCode : DSSP secStruct.: E Atoms : 290 N -7.241 -1.955 14.141 1.0 10.55 N 291 CA -7.868 -2.999 14.896 1.0 13.63 C 292 C -8.135 -4.249 14.028 1.0 16.85 C 293 O -8.18 -4.22 12.794 1.0 16.19 O 294 CB -9.175 -2.431 15.447 1.0 17.3 C 295 CG -9.108 -1.106 16.195 1.0 17.55 C 296 CD1 -10.507 -0.874 16.73 1.0 21.5 C 297 CD2 -8.124 -1.103 17.362 1.0 20.54 C 298 H -7.732 -1.576 13.385 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 33 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 34 insertionCode : DSSP secStruct.: C Atoms : 299 N -8.307 -5.368 14.717 1.0 18.34 N 300 CA -8.642 -6.672 14.177 1.0 18.59 C 301 C -9.94 -6.535 13.408 1.0 18.15 C 302 O -10.779 -5.664 13.65 1.0 15.64 O 303 CB -8.88 -7.693 15.319 1.0 21.9 C 304 CG -7.642 -8.099 16.212 1.0 26.27 C 305 H -8.236 -5.29 15.683 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 34 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 35 insertionCode : DSSP secStruct.: S Atoms : 306 N -10.157 -7.514 12.574 1.0 18.64 N 307 CA -11.345 -7.505 11.746 1.0 23.22 C 308 C -12.609 -7.466 12.57 1.0 21.16 C 309 O -12.79 -8.266 13.477 1.0 20.23 O 310 CB -11.278 -8.734 10.851 1.0 24.1 C 311 CG -11.841 -8.357 9.479 1.0 34.04 C 312 H -9.603 -8.313 12.598 1.0 0.0 H groupName : MET oneLetterCode : M seq. index : 35 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 36 insertionCode : DSSP secStruct.: C Atoms : 313 N -13.497 -6.534 12.28 1.0 23.27 N 314 CA -14.769 -6.381 13.006 1.0 26.0 C 315 C -15.7 -5.499 12.202 1.0 26.84 C 316 O -15.241 -4.74 11.339 1.0 28.42 O 317 CB -14.539 -5.73 14.375 1.0 25.98 C 318 CG -14.286 -4.211 14.395 1.0 27.91 C 319 SD -14.113 -3.783 16.117 1.0 30.58 S 320 CE -12.352 -4.19 16.135 1.0 38.81 C 321 H -13.317 -5.885 11.565 1.0 0.0 H groupName : SER oneLetterCode : S seq. index : 36 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 37 insertionCode : DSSP secStruct.: C Atoms : 322 N -17.002 -5.612 12.439 1.0 28.86 N 323 CA -17.978 -4.812 11.707 1.0 30.59 C 324 C -18.341 -3.616 12.466 1.0 27.39 C 325 O -18.772 -3.717 13.594 1.0 27.91 O 326 CB -19.287 -5.586 11.422 1.0 34.87 C 327 OG -19.344 -6.771 12.249 1.0 46.17 O 328 H -17.369 -6.237 13.093 1.0 0.0 H 329 HG -20.209 -7.186 12.137 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 37 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 38 insertionCode : DSSP secStruct.: C Atoms : 330 N -18.119 -2.482 11.87 1.0 26.5 N 331 CA -18.467 -1.222 12.498 1.0 26.77 C 332 C -19.535 -0.627 11.587 1.0 28.78 C 333 O -19.583 -0.88 10.376 1.0 27.48 O 334 CB -17.236 -0.264 12.567 1.0 24.72 C 335 CG -16.078 -0.655 13.511 1.0 22.15 C 336 CD1 -14.913 0.302 13.295 1.0 19.47 C 337 CD2 -16.554 -0.625 14.958 1.0 20.24 C 338 H -17.74 -2.467 10.964 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 38 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 39 insertionCode : DSSP secStruct.: S Atoms : 339 N -20.422 0.146 12.148 1.0 30.17 N 340 CA -21.327 0.915 11.312 1.0 33.52 C 341 C -20.569 1.949 10.479 1.0 34.17 C 342 O -19.44 2.327 10.756 1.0 38.02 O 343 CB -22.314 1.505 12.321 1.0 34.48 C 344 CG -21.398 1.666 13.536 1.0 34.97 C 345 CD -20.642 0.351 13.579 1.0 32.35 C groupName : GLY oneLetterCode : G seq. index : 39 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 40 insertionCode : DSSP secStruct.: S Atoms : 346 N -21.199 2.451 9.45 1.0 34.54 N 347 CA -20.58 3.448 8.588 1.0 34.23 C 348 C -20.015 2.901 7.303 1.0 31.24 C 349 O -19.809 1.706 7.105 1.0 30.93 O 350 H -22.08 2.114 9.222 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 40 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 41 insertionCode : DSSP secStruct.: C Atoms : 351 N -19.94 3.797 6.34 1.0 30.18 N 352 CA -19.344 3.408 5.068 1.0 29.99 C 353 C -17.838 3.384 5.361 1.0 29.43 C 354 O -17.365 4.118 6.237 1.0 29.76 O 355 CB -19.69 4.474 4.011 1.0 30.03 C 356 H -20.197 4.725 6.509 1.0 0.0 H groupName : TRP oneLetterCode : W seq. index : 41 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 42 insertionCode : DSSP secStruct.: C Atoms : 357 N -17.038 2.605 4.664 1.0 26.78 N 358 CA -15.616 2.616 4.937 1.0 22.24 C 359 C -14.92 2.764 3.598 1.0 23.45 C 360 O -15.556 2.591 2.557 1.0 22.64 O 361 CB -15.229 1.315 5.635 1.0 19.67 C 362 CG -15.715 0.1 4.967 1.0 19.58 C 363 CD1 -16.859 -0.624 5.296 1.0 21.34 C 364 CD2 -15.078 -0.693 4.011 1.0 19.71 C 365 NE1 -16.941 -1.783 4.599 1.0 20.46 N 366 CE2 -15.869 -1.841 3.805 1.0 18.36 C 367 CE3 -13.911 -0.532 3.295 1.0 21.53 C 368 CZ2 -15.468 -2.812 2.914 1.0 20.29 C 369 CZ3 -13.523 -1.501 2.383 1.0 22.57 C 370 CH2 -14.299 -2.643 2.198 1.0 22.59 C 371 H -17.345 2.115 3.869 1.0 0.0 H 372 HE1 -17.639 -2.464 4.671 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 42 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 43 insertionCode : DSSP secStruct.: E Atoms : 373 N -13.625 3.067 3.583 1.0 22.31 N 374 CA -12.843 3.23 2.329 1.0 21.7 C 375 C -11.721 2.239 2.378 1.0 19.43 C 376 O -11.188 2.053 3.457 1.0 15.79 O 377 CB -12.224 4.644 2.215 1.0 20.29 C 378 H -13.153 3.159 4.441 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 43 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 44 insertionCode : DSSP secStruct.: E Atoms : 379 N -11.362 1.547 1.299 1.0 22.04 N 380 CA -10.198 0.642 1.34 1.0 22.2 C 381 C -8.956 1.485 1.563 1.0 22.65 C 382 O -8.895 2.613 1.085 1.0 24.57 O 383 CB -10.169 -0.06 -0.019 1.0 23.36 C 384 CG -11.495 0.312 -0.7 1.0 22.45 C 385 CD -11.943 1.628 -0.055 1.0 22.62 C groupName : LYS oneLetterCode : K seq. index : 44 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 45 insertionCode : DSSP secStruct.: E Atoms : 386 N -7.939 0.966 2.182 1.0 19.34 N 387 CA -6.714 1.725 2.413 1.0 18.91 C 388 C -5.602 0.688 2.549 1.0 17.32 C 389 O -5.856 -0.498 2.754 1.0 15.73 O 390 CB -6.797 2.537 3.716 1.0 19.89 C 391 H -7.974 0.044 2.524 1.0 0.0 H groupName : MET oneLetterCode : M seq. index : 45 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 46 insertionCode : DSSP secStruct.: E Atoms : 392 N -4.372 1.105 2.44 1.0 18.51 N 393 CA -3.215 0.202 2.532 1.0 20.3 C 394 C -2.309 0.795 3.577 1.0 19.71 C 395 O -2.145 2.012 3.542 1.0 17.31 O 396 CB -2.472 0.22 1.224 1.0 22.93 C 397 CG -1.705 -1.025 0.905 1.0 34.09 C 398 SD -2.773 -1.83 -0.302 1.0 38.56 S 399 CE -2.618 -3.431 0.482 1.0 44.35 C 400 H -4.212 2.062 2.293 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 46 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 47 insertionCode : DSSP secStruct.: E Atoms : 401 N -1.746 0.059 4.53 1.0 17.69 N 402 CA -0.802 0.69 5.488 1.0 18.22 C 403 C 0.389 -0.227 5.608 1.0 20.01 C 404 O 0.248 -1.442 5.412 1.0 17.86 O 405 CB -1.416 0.896 6.903 1.0 17.35 C 406 CG1 -2.005 -0.406 7.485 1.0 15.96 C 407 CG2 -2.467 2.006 6.754 1.0 18.7 C 408 CD1 -2.022 -0.342 8.994 1.0 17.85 C 409 H -1.924 -0.904 4.586 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 47 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 48 insertionCode : DSSP secStruct.: E Atoms : 410 N 1.552 0.303 5.919 1.0 17.88 N 411 CA 2.705 -0.583 6.027 1.0 21.78 C 412 C 3.41 -0.387 7.333 1.0 19.45 C 413 O 3.178 0.586 8.035 1.0 20.36 O 414 H 1.67 1.248 6.148 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 48 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 49 insertionCode : DSSP secStruct.: E Atoms : 415 N 4.23 -1.35 7.671 1.0 18.88 N 416 CA 5.022 -1.318 8.903 1.0 19.39 C 417 C 6.156 -2.283 8.619 1.0 19.8 C 418 O 6.448 -2.58 7.448 1.0 22.1 O 419 H 4.307 -2.13 7.086 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 49 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 50 insertionCode : DSSP secStruct.: T Atoms : 420 N 6.868 -2.796 9.623 1.0 18.64 N 421 CA 7.933 -3.781 9.319 1.0 17.58 C 422 C 7.235 -4.965 8.609 1.0 15.5 C 423 O 6.061 -5.285 8.876 1.0 16.73 O 424 CB 8.631 -4.269 10.657 1.0 19.61 C 425 CG1 9.627 -3.201 11.14 1.0 18.83 C 426 CG2 9.295 -5.667 10.447 1.0 19.97 C 427 CD1 10.695 -2.783 10.134 1.0 23.96 C 428 H 6.673 -2.491 10.537 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 50 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 51 insertionCode : DSSP secStruct.: T Atoms : 429 N 7.903 -5.619 7.69 1.0 16.83 N 430 CA 7.259 -6.745 7.058 1.0 14.91 C 431 C 6.492 -6.342 5.861 1.0 18.77 C 432 O 6.346 -7.18 4.99 1.0 22.55 O 433 H 8.806 -5.349 7.436 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 51 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 52 insertionCode : DSSP secStruct.: E Atoms : 434 N 5.953 -5.143 5.75 1.0 17.81 N 435 CA 5.237 -4.837 4.51 1.0 15.56 C 436 C 3.913 -4.157 4.739 1.0 16.54 C 437 O 3.666 -3.579 5.811 1.0 15.19 O 438 H 5.996 -4.462 6.457 1.0 0.0 H groupName : PHE oneLetterCode : F seq. index : 52 numAtoms : 12 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 53 insertionCode : DSSP secStruct.: E Atoms : 439 N 3.121 -4.161 3.667 1.0 14.48 N 440 CA 1.784 -3.532 3.634 1.0 18.39 C 441 C 0.6 -4.47 3.791 1.0 20.09 C 442 O 0.603 -5.612 3.302 1.0 21.48 O 443 CB 1.566 -2.78 2.287 1.0 20.84 C 444 CG 2.473 -1.655 2.078 1.0 20.17 C 445 CD1 3.688 -1.874 1.464 1.0 20.38 C 446 CD2 2.114 -0.386 2.518 1.0 23.55 C 447 CE1 4.552 -0.813 1.283 1.0 20.24 C 448 CE2 2.978 0.685 2.345 1.0 21.31 C 449 CZ 4.196 0.458 1.72 1.0 20.88 C 450 H 3.445 -4.607 2.856 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 53 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 54 insertionCode : DSSP secStruct.: E Atoms : 451 N -0.467 -3.997 4.403 1.0 20.28 N 452 CA -1.688 -4.81 4.556 1.0 19.32 C 453 C -2.863 -3.91 4.129 1.0 18.73 C 454 O -2.83 -2.663 4.158 1.0 14.19 O 455 CB -1.949 -5.319 6.047 1.0 17.41 C 456 CG1 -2.153 -4.173 7.018 1.0 18.6 C 457 CG2 -0.721 -6.053 6.602 1.0 20.38 C 458 CD1 -2.71 -4.731 8.346 1.0 18.17 C 459 H -0.476 -3.081 4.752 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 54 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 55 insertionCode : DSSP secStruct.: E Atoms : 460 N -3.903 -4.574 3.688 1.0 16.63 N 461 CA -5.105 -3.92 3.241 1.0 17.95 C 462 C -6.01 -3.736 4.439 1.0 15.95 C 463 O -6.215 -4.691 5.217 1.0 16.45 O 464 CB -5.72 -4.821 2.174 1.0 17.85 C 465 CG -6.416 -3.945 1.119 1.0 28.92 C 466 H -3.906 -5.549 3.73 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 55 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 56 insertionCode : DSSP secStruct.: E Atoms : 467 N -6.579 -2.544 4.584 1.0 12.26 N 468 CA -7.479 -2.289 5.703 1.0 11.89 C 469 C -8.694 -1.49 5.243 1.0 12.86 C 470 O -8.72 -0.949 4.137 1.0 17.06 O 471 CB -6.759 -1.48 6.821 1.0 10.55 C 472 CG1 -5.646 -2.326 7.458 1.0 6.61 C 473 CG2 -6.22 -0.153 6.236 1.0 9.47 C 474 H -6.452 -1.859 3.897 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 56 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 57 insertionCode : DSSP secStruct.: E Atoms : 475 N -9.725 -1.458 6.07 1.0 11.93 N 476 CA -10.956 -0.681 5.848 1.0 15.28 C 477 C -10.819 0.543 6.72 1.0 16.3 C 478 O -10.585 0.433 7.931 1.0 15.45 O 479 CB -12.216 -1.391 6.327 1.0 15.15 C 480 CG -12.57 -2.725 5.698 1.0 19.1 C 481 CD -13.743 -3.364 6.505 1.0 25.71 C 482 NE -14.053 -4.592 5.771 1.0 30.98 N 483 CZ -15.303 -5.019 5.553 1.0 37.64 C 484 NH1 -16.373 -4.373 6.007 1.0 38.8 N 485 NH2 -15.495 -6.134 4.857 1.0 39.86 N 486 H -9.661 -1.969 6.897 1.0 0.0 H 487 HE -13.312 -5.114 5.398 1.0 0.0 H 488 HH11 -16.272 -3.526 6.531 1.0 0.0 H 489 HH12 -17.286 -4.737 5.82 1.0 0.0 H 490 HH21 -14.708 -6.635 4.501 1.0 0.0 H 491 HH22 -16.42 -6.472 4.692 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 57 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 58 insertionCode : DSSP secStruct.: E Atoms : 492 N -10.945 1.712 6.144 1.0 17.86 N 493 CA -10.842 2.947 6.901 1.0 18.45 C 494 C -12.195 3.463 7.345 1.0 20.89 C 495 O -13.068 3.667 6.489 1.0 22.0 O 496 CB -10.165 4.004 6.054 1.0 16.88 C 497 CG -10.05 5.299 6.888 1.0 22.26 C 498 CD -9.337 6.365 6.084 1.0 26.12 C 499 OE1 -8.32 6.131 5.455 1.0 28.69 O 500 NE2 -9.849 7.585 6.055 1.0 30.42 N 501 H -11.159 1.755 5.207 1.0 0.0 H 502 HE21 -9.401 8.281 5.541 1.0 0.0 H 503 HE22 -10.666 7.782 6.546 1.0 0.0 H groupName : TYR oneLetterCode : Y seq. index : 58 numAtoms : 14 numBonds : 14 chemCompType : L-PEPTIDE LINKING groupId : 59 insertionCode : DSSP secStruct.: E Atoms : 504 N -12.412 3.576 8.653 1.0 21.14 N 505 CA -13.656 4.144 9.168 1.0 19.74 C 506 C -13.319 5.466 9.816 1.0 19.98 C 507 O -12.376 5.599 10.604 1.0 14.72 O 508 CB -14.321 3.292 10.227 1.0 15.95 C 509 CG -14.92 2.063 9.731 1.0 17.76 C 510 CD1 -14.119 0.949 9.567 1.0 17.59 C 511 CD2 -16.288 2.016 9.483 1.0 19.1 C 512 CE1 -14.67 -0.243 9.144 1.0 16.49 C 513 CE2 -16.85 0.822 9.059 1.0 19.41 C 514 CZ -16.031 -0.283 8.898 1.0 17.88 C 515 OH -16.582 -1.479 8.57 1.0 21.91 O 516 H -11.726 3.293 9.282 1.0 0.0 H 517 HH -17.538 -1.351 8.516 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 59 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 60 insertionCode : DSSP secStruct.: E Atoms : 518 N -14.047 6.506 9.449 1.0 24.39 N 519 CA -13.823 7.844 10.009 1.0 24.64 C 520 C -14.825 8.182 11.094 1.0 23.19 C 521 O -15.916 7.626 11.212 1.0 19.0 O 522 CB -13.905 8.929 8.881 1.0 30.63 C 523 CG -12.794 8.706 7.842 1.0 35.14 C 524 OD1 -11.633 8.475 8.221 1.0 39.09 O 525 OD2 -13.111 8.754 6.656 1.0 34.43 O 526 H -14.825 6.326 8.877 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 60 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 61 insertionCode : DSSP secStruct.: E Atoms : 527 N -14.407 9.129 11.902 1.0 20.89 N 528 CA -15.219 9.641 12.989 1.0 23.3 C 529 C -15.849 8.572 13.877 1.0 22.89 C 530 O -16.98 8.661 14.338 1.0 22.53 O 531 CB -16.254 10.605 12.331 1.0 24.28 C 532 H -13.561 9.558 11.725 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 61 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 62 insertionCode : DSSP secStruct.: E Atoms : 533 N -15.06 7.584 14.236 1.0 21.04 N 534 CA -15.531 6.534 15.126 1.0 19.7 C 535 C -15.258 6.952 16.558 1.0 17.99 C 536 O -14.185 7.495 16.858 1.0 19.11 O 537 CB -14.788 5.183 14.838 1.0 17.92 C 538 CG1 -15.08 4.742 13.397 1.0 20.76 C 539 CG2 -15.21 4.088 15.838 1.0 18.74 C 540 CD1 -16.576 4.619 13.042 1.0 20.85 C 541 H -14.137 7.551 13.936 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 62 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 63 insertionCode : DSSP secStruct.: E Atoms : 542 N -16.241 6.732 17.419 1.0 17.2 N 543 CA -16.14 7.004 18.854 1.0 17.59 C 544 C -15.459 5.817 19.528 1.0 19.05 C 545 O -15.865 4.659 19.378 1.0 18.81 O 546 CB -17.535 7.216 19.473 1.0 17.4 C 547 CG -17.56 7.213 21.018 1.0 21.16 C 548 CD1 -16.662 8.364 21.58 1.0 20.16 C 549 CD2 -19.019 7.308 21.472 1.0 25.25 C 550 H -17.106 6.45 17.053 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 63 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 64 insertionCode : DSSP secStruct.: E Atoms : 551 N -14.421 6.041 20.307 1.0 18.22 N 552 CA -13.731 4.963 21.002 1.0 19.46 C 553 C -13.335 5.463 22.376 1.0 18.66 C 554 O -13.132 6.66 22.582 1.0 19.7 O 555 CB -12.544 4.543 20.128 1.0 20.73 C 556 CG1 -11.741 3.471 20.834 1.0 24.39 C 557 CG2 -11.74 5.775 19.76 1.0 27.03 C 558 CD1 -10.682 2.907 19.869 1.0 29.01 C 559 H -14.092 6.942 20.524 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 64 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 65 insertionCode : DSSP secStruct.: E Atoms : 560 N -13.467 4.619 23.36 1.0 16.97 N 561 CA -13.123 4.957 24.732 1.0 20.34 C 562 C -11.895 4.201 25.134 1.0 18.25 C 563 O -11.938 2.972 25.068 1.0 16.97 O 564 CB -14.243 4.554 25.649 1.0 23.16 C 565 CG -15.113 5.741 25.938 1.0 35.92 C 566 CD -16.082 5.373 27.047 1.0 39.87 C 567 OE1 -15.665 4.765 28.053 1.0 42.84 O 568 OE2 -17.25 5.728 26.874 1.0 40.36 O 569 H -13.807 3.72 23.177 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 65 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 66 insertionCode : DSSP secStruct.: E Atoms : 570 N -10.839 4.882 25.562 1.0 18.75 N 571 CA -9.581 4.25 25.971 1.0 18.11 C 572 C -9.425 4.577 27.416 1.0 19.38 C 573 O -9.226 5.729 27.832 1.0 19.11 O 574 CB -8.39 4.819 25.141 1.0 15.62 C 575 CG1 -8.561 4.416 23.678 1.0 13.6 C 576 CG2 -7.029 4.294 25.701 1.0 14.16 C 577 CD1 -8.505 5.615 22.732 1.0 12.35 C 578 H -10.914 5.862 25.608 1.0 0.0 H groupName : CYS oneLetterCode : C seq. index : 66 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 67 insertionCode : DSSP secStruct.: T Atoms : 579 N -9.608 3.559 28.232 1.0 22.7 N 580 CA -9.495 3.733 29.7 1.0 23.3 C 581 C -10.396 4.88 30.119 1.0 21.39 C 582 O -10.053 5.802 30.861 1.0 24.59 O 583 CB -8.0 3.984 30.052 1.0 24.52 C 584 SG -7.079 2.442 30.064 1.0 33.48 S 585 H -9.768 2.666 27.856 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 67 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 68 insertionCode : DSSP secStruct.: T Atoms : 586 N -11.589 4.854 29.552 1.0 20.37 N 587 CA -12.602 5.865 29.832 1.0 23.59 C 588 C -12.405 7.176 29.091 1.0 23.82 C 589 O -13.31 8.005 29.12 1.0 28.87 O 590 H -11.818 4.143 28.912 1.0 0.0 H groupName : HIS oneLetterCode : H seq. index : 68 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 69 insertionCode : DSSP secStruct.: E Atoms : 591 N -11.278 7.457 28.449 1.0 18.01 N 592 CA -11.185 8.753 27.772 1.0 18.14 C 593 C -11.825 8.65 26.417 1.0 19.19 C 594 O -11.609 7.659 25.749 1.0 21.32 O 595 CB -9.727 9.179 27.642 1.0 16.33 C 596 CG -9.185 9.371 28.995 1.0 19.02 C 597 ND1 -8.942 8.382 29.896 1.0 18.59 N 598 CD2 -8.801 10.577 29.574 1.0 21.19 C 599 CE1 -8.429 8.953 31.029 1.0 17.09 C 600 NE2 -8.339 10.292 30.818 1.0 25.09 N 601 H -10.612 6.773 28.322 1.0 0.0 H 602 HD1 -9.141 7.417 29.804 1.0 0.0 H 603 HE2 -7.903 10.926 31.434 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 69 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 70 insertionCode : DSSP secStruct.: E Atoms : 604 N -12.678 9.568 26.027 1.0 19.25 N 605 CA -13.301 9.497 24.697 1.0 20.39 C 606 C -12.395 10.074 23.628 1.0 17.85 C 607 O -11.626 11.021 23.859 1.0 18.47 O 608 CB -14.643 10.245 24.718 1.0 19.81 C 609 CG -15.745 9.261 25.238 1.0 26.21 C 610 CD -17.149 9.856 25.391 1.0 27.43 C 611 H -12.911 10.313 26.611 1.0 0.0 H groupName : ALA oneLetterCode : A seq. index : 70 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 71 insertionCode : DSSP secStruct.: E Atoms : 612 N -12.469 9.468 22.47 1.0 14.47 N 613 CA -11.707 9.881 21.315 1.0 12.39 C 614 C -12.654 9.67 20.165 1.0 15.08 C 615 O -13.536 8.794 20.236 1.0 16.22 O 616 CB -10.473 8.994 21.081 1.0 9.91 C 617 H -13.046 8.68 22.359 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 71 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 72 insertionCode : DSSP secStruct.: E Atoms : 618 N -12.57 10.502 19.127 1.0 16.52 N 619 CA -13.425 10.315 17.941 1.0 18.0 C 620 C -12.504 10.532 16.759 1.0 16.64 C 621 O -12.094 11.652 16.447 1.0 16.82 O 622 CB -14.594 11.329 17.855 1.0 16.54 C 623 CG1 -15.418 11.368 19.163 1.0 14.99 C 624 CG2 -15.436 10.907 16.622 1.0 12.69 C 625 CD1 -16.604 12.321 19.027 1.0 15.7 C 626 H -11.926 11.247 19.154 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 72 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 73 insertionCode : DSSP secStruct.: E Atoms : 627 N -12.122 9.462 16.078 1.0 15.1 N 628 CA -11.197 9.648 14.966 1.0 11.75 C 629 C -11.274 8.481 14.048 1.0 13.83 C 630 O -12.241 7.715 14.067 1.0 14.75 O 631 H -12.534 8.585 16.231 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 73 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 74 insertionCode : DSSP secStruct.: E Atoms : 632 N -10.311 8.469 13.139 1.0 14.06 N 633 CA -10.178 7.391 12.152 1.0 13.68 C 634 C -9.645 6.13 12.796 1.0 15.2 C 635 O -8.673 6.166 13.564 1.0 13.03 O 636 CB -9.258 7.884 11.053 1.0 13.57 C 637 OG1 -9.9 9.034 10.5 1.0 17.48 O 638 CG2 -8.991 6.834 9.974 1.0 12.97 C 639 H -9.722 9.241 13.109 1.0 0.0 H 640 HG1 -9.411 9.309 9.714 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 74 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 75 insertionCode : DSSP secStruct.: E Atoms : 641 N -10.252 5.015 12.415 1.0 15.15 N 642 CA -9.891 3.683 12.918 1.0 15.08 C 643 C -9.805 2.818 11.645 1.0 16.88 C 644 O -10.682 2.913 10.753 1.0 15.8 O 645 CB -11.037 3.262 13.891 1.0 16.28 C 646 CG1 -11.061 1.764 13.974 1.0 18.65 C 647 CG2 -10.852 3.836 15.314 1.0 14.54 C 648 H -10.972 5.036 11.759 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 75 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 76 insertionCode : DSSP secStruct.: E Atoms : 649 N -8.679 2.106 11.493 1.0 11.89 N 650 CA -8.459 1.207 10.348 1.0 12.78 C 651 C -8.796 -0.198 10.825 1.0 13.82 C 652 O -8.373 -0.593 11.918 1.0 13.92 O 653 CB -6.977 1.236 9.885 1.0 10.75 C 654 CG -6.481 2.633 9.603 1.0 12.25 C 655 CD1 -5.025 2.604 9.18 1.0 8.69 C 656 CD2 -7.325 3.235 8.502 1.0 13.87 C 657 H -7.988 2.174 12.178 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 76 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 77 insertionCode : DSSP secStruct.: E Atoms : 658 N -9.51 -0.994 10.066 1.0 13.15 N 659 CA -9.838 -2.332 10.519 1.0 14.04 C 660 C -9.238 -3.273 9.514 1.0 15.37 C 661 O -9.449 -3.104 8.321 1.0 15.59 O 662 CB -11.376 -2.492 10.59 1.0 15.38 C 663 CG1 -11.781 -3.955 10.762 1.0 16.53 C 664 CG2 -11.896 -1.715 11.789 1.0 14.14 C 665 H -9.814 -0.704 9.189 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 77 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 78 insertionCode : DSSP secStruct.: S Atoms : 666 N -8.506 -4.272 9.943 1.0 14.34 N 667 CA -7.942 -5.212 8.986 1.0 15.92 C 668 C -7.185 -6.277 9.745 1.0 16.68 C 669 O -7.322 -6.39 10.965 1.0 13.96 O 670 H -8.335 -4.396 10.9 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 78 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 79 insertionCode : DSSP secStruct.: C Atoms : 671 N -6.388 -7.089 9.036 1.0 17.09 N 672 CA -5.768 -8.3 9.595 1.0 19.3 C 673 C -4.498 -7.998 10.387 1.0 19.01 C 674 O -3.385 -8.369 10.028 1.0 20.0 O 675 CB -5.581 -9.19 8.342 1.0 16.5 C 676 CG -5.128 -8.161 7.319 1.0 18.02 C 677 CD -6.069 -6.95 7.592 1.0 17.82 C groupName : THR oneLetterCode : T seq. index : 79 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 80 insertionCode : DSSP secStruct.: C Atoms : 678 N -4.626 -7.21 11.432 1.0 20.34 N 679 CA -3.453 -6.915 12.257 1.0 18.65 C 680 C -3.258 -8.05 13.266 1.0 20.1 C 681 O -4.217 -8.585 13.827 1.0 20.41 O 682 CB -3.677 -5.558 12.956 1.0 20.01 C 683 OG1 -2.493 -5.322 13.752 1.0 21.33 O 684 CG2 -4.999 -5.504 13.779 1.0 10.02 C 685 H -5.503 -6.857 11.69 1.0 0.0 H 686 HG1 -2.634 -4.545 14.318 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 80 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 81 insertionCode : DSSP secStruct.: S Atoms : 687 N -2.014 -8.433 13.564 1.0 21.81 N 688 CA -1.75 -9.395 14.638 1.0 19.23 C 689 C -2.33 -8.966 15.956 1.0 22.26 C 690 O -2.732 -9.84 16.699 1.0 23.95 O 691 CB -0.236 -9.521 14.718 1.0 18.74 C 692 CG 0.18 -9.127 13.293 1.0 22.1 C 693 CD -0.749 -7.954 12.945 1.0 21.78 C groupName : VAL oneLetterCode : V seq. index : 81 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 82 insertionCode : DSSP secStruct.: S Atoms : 694 N -2.39 -7.656 16.297 1.0 22.6 N 695 CA -2.898 -7.174 17.623 1.0 18.8 C 696 C -3.571 -5.831 17.429 1.0 14.63 C 697 O -3.262 -5.172 16.439 1.0 15.56 O 698 CB -1.666 -7.055 18.599 1.0 21.09 C 699 CG1 -0.662 -6.087 17.982 1.0 23.02 C 700 CG2 -2.044 -6.484 19.983 1.0 23.33 C 701 H -2.171 -6.96 15.645 1.0 0.0 H groupName : ASN oneLetterCode : N seq. index : 82 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 83 insertionCode : DSSP secStruct.: C Atoms : 702 N -4.5 -5.435 18.294 1.0 13.69 N 703 CA -5.208 -4.141 18.184 1.0 15.05 C 704 C -4.247 -3.075 18.611 1.0 15.81 C 705 O -3.689 -3.189 19.691 1.0 17.5 O 706 CB -6.404 -4.038 19.101 1.0 13.25 C 707 CG -7.441 -5.01 18.62 1.0 16.7 C 708 OD1 -7.769 -5.071 17.447 1.0 17.65 O 709 ND2 -8.04 -5.786 19.502 1.0 12.32 N 710 H -4.69 -6.042 19.044 1.0 0.0 H 711 HD21 -8.717 -6.43 19.219 1.0 0.0 H 712 HD22 -7.799 -5.708 20.449 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 83 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 84 insertionCode : DSSP secStruct.: E Atoms : 713 N -4.063 -2.037 17.822 1.0 14.46 N 714 CA -3.104 -0.97 18.073 1.0 17.05 C 715 C -3.737 0.399 18.173 1.0 16.86 C 716 O -4.506 0.754 17.271 1.0 14.55 O 717 CB -2.104 -1.003 16.897 1.0 21.82 C 718 CG1 -1.229 -2.245 16.993 1.0 24.75 C 719 CG2 -1.261 0.257 16.874 1.0 26.62 C 720 CD1 -1.076 -2.606 15.492 1.0 29.03 C 721 H -4.596 -1.982 17.006 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 84 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 85 insertionCode : DSSP secStruct.: E Atoms : 722 N -3.427 1.192 19.206 1.0 13.38 N 723 CA -3.959 2.556 19.29 1.0 10.79 C 724 C -2.73 3.377 18.915 1.0 11.54 C 725 O -1.723 3.317 19.612 1.0 10.36 O 726 CB -4.453 2.901 20.729 1.0 9.95 C 727 CG1 -5.57 1.921 21.253 1.0 10.52 C 728 CG2 -4.998 4.344 20.668 1.0 9.94 C 729 CD1 -6.827 1.89 20.327 1.0 7.46 C 730 H -2.769 0.897 19.871 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 85 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 86 insertionCode : DSSP secStruct.: C Atoms : 731 N -2.759 4.064 17.781 1.0 12.01 N 732 CA -1.662 4.89 17.308 1.0 11.03 C 733 C -1.793 6.34 17.73 1.0 11.44 C 734 O -2.748 6.746 18.407 1.0 11.1 O 735 H -3.539 4.05 17.201 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 86 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 87 insertionCode : DSSP secStruct.: H Atoms : 736 N -0.839 7.149 17.274 1.0 11.81 N 737 CA -0.794 8.575 17.625 1.0 11.09 C 738 C -2.001 9.357 17.253 1.0 9.88 C 739 O -2.293 10.298 17.988 1.0 11.31 O 740 CB 0.443 9.268 16.998 1.0 11.67 C 741 CG 1.777 8.744 17.577 1.0 7.6 C 742 CD 2.998 9.598 17.212 1.0 9.31 C 743 NE 3.164 9.463 15.755 1.0 13.95 N 744 CZ 2.743 10.387 14.9 1.0 14.44 C 745 NH1 2.2 11.539 15.316 1.0 11.15 N 746 NH2 2.916 10.142 13.606 1.0 12.01 N 747 H -0.144 6.765 16.708 1.0 0.0 H 748 HE 3.592 8.668 15.388 1.0 0.0 H 749 HH11 2.105 11.72 16.298 1.0 0.0 H 750 HH12 1.882 12.217 14.647 1.0 0.0 H 751 HH21 3.377 9.306 13.331 1.0 0.0 H 752 HH22 2.59 10.799 12.926 1.0 0.0 H groupName : ASN oneLetterCode : N seq. index : 87 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 88 insertionCode : DSSP secStruct.: H Atoms : 753 N -2.766 8.992 16.228 1.0 8.2 N 754 CA -3.941 9.822 15.905 1.0 6.95 C 755 C -4.918 9.833 17.074 1.0 9.54 C 756 O -5.636 10.811 17.312 1.0 11.44 O 757 CB -4.626 9.297 14.646 1.0 5.32 C 758 CG -5.22 7.94 14.919 1.0 11.29 C 759 OD1 -4.561 7.024 15.437 1.0 10.92 O 760 ND2 -6.488 7.824 14.609 1.0 13.62 N 761 H -2.552 8.186 15.71 1.0 0.0 H 762 HD21 -6.97 6.979 14.748 1.0 0.0 H 763 HD22 -6.958 8.597 14.241 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 88 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 89 insertionCode : DSSP secStruct.: H Atoms : 764 N -5.031 8.759 17.835 1.0 8.54 N 765 CA -5.949 8.798 19.018 1.0 9.04 C 766 C -5.175 9.072 20.316 1.0 11.39 C 767 O -5.73 9.651 21.265 1.0 13.63 O 768 CB -6.747 7.461 19.144 1.0 5.25 C 769 CG -7.622 7.207 17.865 1.0 13.03 C 770 CD1 -8.453 5.928 18.085 1.0 16.76 C 771 CD2 -8.639 8.35 17.59 1.0 13.54 C 772 H -4.533 7.941 17.616 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 89 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 90 insertionCode : DSSP secStruct.: H Atoms : 773 N -3.881 8.694 20.427 1.0 10.09 N 774 CA -3.164 8.959 21.673 1.0 9.21 C 775 C -3.128 10.448 21.912 1.0 13.02 C 776 O -3.24 10.874 23.06 1.0 14.03 O 777 CB -1.726 8.412 21.649 1.0 6.09 C 778 CG -1.617 6.824 21.556 1.0 7.46 C 779 CD1 -0.16 6.42 21.234 1.0 3.76 C 780 CD2 -2.236 6.184 22.823 1.0 5.42 C 781 H -3.448 8.228 19.681 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 90 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 91 insertionCode : DSSP secStruct.: T Atoms : 782 N -2.992 11.29 20.886 1.0 15.12 N 783 CA -2.965 12.739 21.106 1.0 15.0 C 784 C -4.282 13.186 21.631 1.0 14.65 C 785 O -4.328 14.024 22.511 1.0 14.9 O 786 CB -2.674 13.526 19.798 1.0 12.26 C 787 OG1 -3.605 13.127 18.806 1.0 15.47 O 788 CG2 -1.234 13.272 19.318 1.0 12.57 C 789 H -2.891 10.972 19.958 1.0 0.0 H 790 HG1 -4.5 13.386 19.042 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 91 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 92 insertionCode : DSSP secStruct.: T Atoms : 791 N -5.361 12.603 21.128 1.0 12.84 N 792 CA -6.673 13.038 21.601 1.0 11.66 C 793 C -6.84 12.811 23.058 1.0 13.76 C 794 O -7.473 13.666 23.678 1.0 14.13 O 795 CB -7.845 12.329 20.911 1.0 9.83 C 796 CG -7.871 12.673 19.417 1.0 12.58 C 797 CD -9.23 12.365 18.82 1.0 13.54 C 798 OE1 -10.209 12.2 19.539 1.0 18.17 O 799 NE2 -9.377 12.312 17.526 1.0 14.71 N 800 H -5.292 11.837 20.518 1.0 0.0 H 801 HE21 -10.249 12.121 17.116 1.0 0.0 H 802 HE22 -8.613 12.469 16.93 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 92 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 93 insertionCode : DSSP secStruct.: T Atoms : 803 N -6.348 11.695 23.627 1.0 13.82 N 804 CA -6.532 11.509 25.073 1.0 13.31 C 805 C -5.451 12.167 25.901 1.0 11.53 C 806 O -5.38 11.979 27.111 1.0 15.3 O 807 CB -6.626 10.007 25.402 1.0 14.87 C 808 CG1 -5.352 9.233 25.068 1.0 14.75 C 809 CG2 -7.827 9.48 24.613 1.0 13.59 C 810 CD1 -5.32 7.82 25.7 1.0 17.49 C 811 H -5.916 11.003 23.087 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 93 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 94 insertionCode : DSSP secStruct.: T Atoms : 812 N -4.588 12.945 25.296 1.0 11.65 N 813 CA -3.534 13.629 26.053 1.0 11.82 C 814 C -2.408 12.75 26.517 1.0 12.8 C 815 O -1.725 13.088 27.484 1.0 17.53 O 816 H -4.68 13.111 24.338 1.0 0.0 H groupName : CYS oneLetterCode : C seq. index : 94 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 95 insertionCode : DSSP secStruct.: C Atoms : 817 N -2.05 11.714 25.77 1.0 12.94 N 818 CA -0.975 10.813 26.194 1.0 10.76 C 819 C 0.41 11.341 25.843 1.0 13.43 C 820 O 0.59 11.856 24.738 1.0 15.9 O 821 CB -1.286 9.462 25.519 1.0 12.85 C 822 SG -0.106 8.207 25.981 1.0 16.82 S 823 H -2.509 11.562 24.913 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 95 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 96 insertionCode : DSSP secStruct.: E Atoms : 824 N 1.411 11.265 26.72 1.0 11.47 N 825 CA 2.766 11.721 26.398 1.0 12.29 C 826 C 3.766 10.674 26.846 1.0 11.86 C 827 O 3.441 9.781 27.63 1.0 13.77 O 828 CB 3.16 13.042 27.132 1.0 15.3 C 829 OG1 2.925 12.932 28.574 1.0 18.87 O 830 CG2 2.369 14.221 26.503 1.0 17.75 C 831 H 1.272 10.881 27.606 1.0 0.0 H 832 HG1 1.961 12.931 28.728 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 96 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 97 insertionCode : DSSP secStruct.: E Atoms : 833 N 4.958 10.679 26.309 1.0 12.81 N 834 CA 6.012 9.76 26.747 1.0 16.69 C 835 C 6.754 10.56 27.789 1.0 17.73 C 836 O 6.991 11.753 27.547 1.0 21.99 O 837 CB 7.002 9.452 25.609 1.0 17.88 C 838 CG 6.571 8.24 24.802 1.0 22.97 C 839 CD1 7.381 8.257 23.507 1.0 22.78 C 840 CD2 6.72 6.943 25.65 1.0 20.43 C 841 H 5.173 11.339 25.619 1.0 0.0 H groupName : ASN oneLetterCode : N seq. index : 97 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 98 insertionCode : DSSP secStruct.: E Atoms : 842 N 7.259 9.991 28.869 1.0 18.71 N 843 CA 7.971 10.813 29.884 1.0 17.28 C 844 C 9.131 10.079 30.452 1.0 16.25 C 845 O 8.993 8.877 30.681 1.0 18.09 O 846 CB 7.065 11.172 31.097 1.0 17.67 C 847 CG 5.92 12.079 30.634 1.0 21.35 C 848 OD1 6.032 13.297 30.565 1.0 22.48 O 849 ND2 4.793 11.528 30.235 1.0 20.96 N 850 H 7.206 9.021 28.985 1.0 0.0 H 851 HD21 4.051 12.09 29.931 1.0 0.0 H 852 HD22 4.69 10.57 30.249 1.0 0.0 H groupName : PHE oneLetterCode : F seq. index : 98 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 99 insertionCode : DSSP secStruct.: T Atoms : 853 N 10.232 10.755 30.68 1.0 14.11 N 854 CA 11.438 10.203 31.317 1.0 22.95 C 855 C 12.213 11.461 31.764 1.0 27.56 C 856 O 13.408 11.335 32.026 1.0 29.62 O 857 CB 12.199 9.128 30.492 1.0 23.45 C 858 CG 12.717 9.612 29.205 1.0 23.99 C 859 CD1 11.883 9.683 28.097 1.0 25.58 C 860 CD2 14.044 10.022 29.126 1.0 26.69 C 861 CE1 12.408 10.144 26.901 1.0 26.33 C 862 CE2 14.562 10.482 27.923 1.0 27.51 C 863 CZ 13.741 10.524 26.807 1.0 27.49 C 864 OXT 11.666 12.58 31.808 1.0 29.65 O 865 H 10.27 11.707 30.465 1.0 0.0 H chainName: B, chainId: B, groups: 99 entity type : polymer entity description : ASPARTYLPROTEASE entity sequence : PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF groupName : PRO oneLetterCode : P seq. index : 0 numAtoms : 9 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 1 insertionCode : DSSP secStruct.: T Atoms : 866 N 12.544 14.339 30.054 1.0 32.33 N 867 CA 11.746 15.278 29.223 1.0 27.77 C 868 C 10.368 14.698 29.023 1.0 25.91 C 869 O 10.122 13.581 29.466 1.0 22.46 O 870 CB 12.446 15.447 27.86 1.0 26.34 C 871 CG 13.226 14.133 27.786 1.0 28.43 C 872 CD 13.707 13.944 29.231 1.0 29.49 C 873 H2 12.792 14.664 31.014 1.0 0.0 H 874 H3 11.955 13.488 30.267 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 1 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 2 insertionCode : DSSP secStruct.: E Atoms : 875 N 9.472 15.451 28.403 1.0 26.18 N 876 CA 8.104 14.996 28.126 1.0 26.53 C 877 C 7.987 15.084 26.62 1.0 28.74 C 878 O 8.193 16.181 26.094 1.0 30.52 O 879 CB 7.09 15.931 28.761 1.0 26.02 C 880 CG 5.728 15.5 28.257 1.0 29.92 C 881 CD 4.644 16.219 28.995 1.0 35.37 C 882 OE1 4.13 17.236 28.516 1.0 42.31 O 883 NE2 4.263 15.738 30.174 1.0 35.31 N 884 H 9.676 16.347 28.07 1.0 0.0 H 885 HE21 3.561 16.161 30.7 1.0 0.0 H 886 HE22 4.71 14.925 30.514 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 2 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 3 insertionCode : DSSP secStruct.: E Atoms : 887 N 7.733 13.999 25.896 1.0 26.07 N 888 CA 7.644 14.079 24.431 1.0 22.32 C 889 C 6.181 13.97 24.048 1.0 22.95 C 890 O 5.476 13.077 24.53 1.0 23.84 O 891 CB 8.488 12.93 23.821 1.0 21.56 C 892 CG1 9.991 13.168 24.013 1.0 21.87 C 893 CG2 8.259 12.85 22.325 1.0 22.05 C 894 CD1 10.505 12.411 25.209 1.0 22.42 C 895 H 7.514 13.157 26.345 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 3 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 4 insertionCode : DSSP secStruct.: C Atoms : 896 N 5.643 14.935 23.312 1.0 19.95 N 897 CA 4.222 14.861 22.901 1.0 19.63 C 898 C 4.117 13.994 21.629 1.0 17.84 C 899 O 5.106 13.804 20.917 1.0 20.14 O 900 CB 3.703 16.319 22.669 1.0 19.43 C 901 OG1 4.472 16.873 21.536 1.0 20.67 O 902 CG2 3.818 17.183 23.981 1.0 18.62 C 903 H 6.171 15.713 23.036 1.0 0.0 H 904 HG1 4.225 16.4 20.733 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 4 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 5 insertionCode : DSSP secStruct.: S Atoms : 905 N 2.931 13.61 21.204 1.0 15.95 N 906 CA 2.856 12.722 20.034 1.0 16.21 C 907 C 2.272 13.345 18.792 1.0 17.46 C 908 O 1.778 12.645 17.921 1.0 17.17 O 909 CB 2.075 11.438 20.519 1.0 14.19 C 910 CG 2.846 10.723 21.693 1.0 12.54 C 911 CD1 1.971 9.669 22.295 1.0 12.44 C 912 CD2 4.168 10.084 21.198 1.0 9.99 C 913 H 2.108 13.908 21.647 1.0 0.0 H groupName : TRP oneLetterCode : W seq. index : 5 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 6 insertionCode : DSSP secStruct.: S Atoms : 914 N 2.276 14.665 18.69 1.0 17.06 N 915 CA 1.759 15.314 17.472 1.0 15.18 C 916 C 2.551 14.843 16.278 1.0 15.87 C 917 O 2.085 14.787 15.149 1.0 17.36 O 918 CB 1.934 16.796 17.531 1.0 12.89 C 919 CG 1.205 17.31 18.668 1.0 14.73 C 920 CD1 1.753 17.912 19.818 1.0 17.6 C 921 CD2 -0.182 17.415 18.768 1.0 13.22 C 922 NE1 0.744 18.371 20.598 1.0 16.23 N 923 CE2 -0.436 18.07 19.975 1.0 17.59 C 924 CE3 -1.222 17.002 17.956 1.0 15.69 C 925 CZ2 -1.753 18.314 20.318 1.0 18.9 C 926 CZ3 -2.536 17.25 18.314 1.0 18.74 C 927 CH2 -2.802 17.914 19.505 1.0 19.78 C 928 H 2.682 15.208 19.384 1.0 0.0 H 929 HE1 0.828 18.926 21.416 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 6 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 7 insertionCode : DSSP secStruct.: S Atoms : 930 N 3.819 14.646 16.53 1.0 14.29 N 931 CA 4.77 14.172 15.54 1.0 16.53 C 932 C 5.317 12.834 16.039 1.0 16.82 C 933 O 5.229 12.513 17.23 1.0 18.75 O 934 CB 5.94 15.205 15.406 1.0 15.55 C 935 CG 5.562 16.579 14.768 1.0 21.26 C 936 H 4.167 14.82 17.428 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 7 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 8 insertionCode : DSSP secStruct.: C Atoms : 937 N 5.978 12.094 15.157 1.0 12.84 N 938 CA 6.589 10.833 15.534 1.0 11.81 C 939 C 7.603 11.148 16.607 1.0 12.35 C 940 O 8.372 12.092 16.429 1.0 13.12 O 941 CB 7.312 10.227 14.352 1.0 15.39 C 942 CG 6.394 9.697 13.252 1.0 19.51 C 943 CD 7.199 8.882 12.263 1.0 23.63 C 944 NE 6.257 8.156 11.412 1.0 31.64 N 945 CZ 6.451 8.074 10.108 1.0 37.15 C 946 NH1 7.474 8.704 9.537 1.0 42.72 N 947 NH2 5.577 7.406 9.365 1.0 36.68 N 948 H 6.075 12.439 14.253 1.0 0.0 H 949 HE 5.46 7.749 11.793 1.0 0.0 H 950 HH11 8.108 9.255 10.083 1.0 0.0 H 951 HH12 7.604 8.66 8.542 1.0 0.0 H 952 HH21 4.784 6.958 9.756 1.0 0.0 H 953 HH22 5.727 7.372 8.374 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 8 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 9 insertionCode : DSSP secStruct.: C Atoms : 954 N 7.68 10.404 17.71 1.0 12.6 N 955 CA 8.655 10.701 18.778 1.0 10.75 C 956 C 10.074 10.369 18.383 1.0 11.4 C 957 O 10.591 9.351 18.82 1.0 12.5 O 958 CB 8.131 9.908 19.977 1.0 10.73 C 959 CG 7.411 8.75 19.332 1.0 9.69 C 960 CD 6.757 9.329 18.085 1.0 12.0 C groupName : LEU oneLetterCode : L seq. index : 9 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 10 insertionCode : DSSP secStruct.: E Atoms : 961 N 10.71 11.097 17.482 1.0 12.9 N 962 CA 12.085 10.781 17.092 1.0 15.03 C 963 C 13.073 11.426 18.012 1.0 15.28 C 964 O 12.935 12.62 18.255 1.0 19.25 O 965 CB 12.323 11.268 15.661 1.0 15.15 C 966 CG 11.492 10.484 14.627 1.0 23.08 C 967 CD1 11.49 11.285 13.3 1.0 26.98 C 968 CD2 12.061 9.065 14.411 1.0 23.38 C 969 H 10.27 11.889 17.106 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 10 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 11 insertionCode : DSSP secStruct.: E Atoms : 970 N 14.077 10.76 18.554 1.0 16.64 N 971 CA 15.054 11.475 19.408 1.0 16.36 C 972 C 16.463 11.105 18.919 1.0 19.3 C 973 O 16.629 10.254 18.024 1.0 18.23 O 974 CB 14.924 11.079 20.947 1.0 15.46 C 975 CG1 13.521 11.455 21.443 1.0 16.52 C 976 CG2 15.21 9.572 21.181 1.0 11.32 C 977 H 14.2 9.807 18.414 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 11 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 12 insertionCode : DSSP secStruct.: E Atoms : 978 N 17.481 11.802 19.44 1.0 19.87 N 979 CA 18.877 11.487 19.086 1.0 20.77 C 980 C 19.414 10.428 20.009 1.0 18.66 C 981 O 19.255 10.508 21.233 1.0 22.76 O 982 CB 19.798 12.732 19.225 1.0 23.13 C 983 OG1 19.203 13.773 18.434 1.0 23.84 O 984 CG2 21.258 12.454 18.811 1.0 17.58 C 985 H 17.318 12.499 20.098 1.0 0.0 H 986 HG1 19.787 14.535 18.444 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 12 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 13 insertionCode : DSSP secStruct.: E Atoms : 987 N 20.015 9.421 19.456 1.0 16.79 N 988 CA 20.648 8.386 20.255 1.0 17.63 C 989 C 22.092 8.437 19.845 1.0 19.47 C 990 O 22.459 9.022 18.82 1.0 21.16 O 991 CB 20.101 6.954 19.971 1.0 14.48 C 992 CG1 20.288 6.537 18.491 1.0 16.23 C 993 CG2 18.619 6.947 20.401 1.0 12.45 C 994 CD1 20.156 5.036 18.224 1.0 13.59 C 995 H 20.083 9.353 18.489 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 13 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 14 insertionCode : DSSP secStruct.: E Atoms : 996 N 22.936 7.809 20.61 1.0 20.42 N 997 CA 24.344 7.781 20.284 1.0 20.89 C 998 C 24.715 6.351 20.497 1.0 21.2 C 999 O 24.276 5.683 21.442 1.0 18.79 O 1000 CB 25.129 8.712 21.224 1.0 22.99 C 1001 H 22.623 7.34 21.408 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 14 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 15 insertionCode : DSSP secStruct.: E Atoms : 1002 N 25.451 5.82 19.568 1.0 25.06 N 1003 CA 25.87 4.431 19.683 1.0 30.67 C 1004 C 27.191 4.382 18.954 1.0 34.83 C 1005 O 27.407 4.942 17.879 1.0 35.39 O 1006 CB 24.781 3.492 19.071 1.0 29.52 C 1007 CG1 25.351 2.082 19.202 1.0 32.68 C 1008 CG2 24.37 3.859 17.643 1.0 30.18 C 1009 CD1 24.377 0.994 18.69 1.0 38.01 C 1010 H 25.69 6.319 18.756 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 15 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 16 insertionCode : DSSP secStruct.: T Atoms : 1011 N 28.165 3.859 19.674 1.0 39.04 N 1012 CA 29.542 3.725 19.188 1.0 38.45 C 1013 C 30.008 5.084 18.761 1.0 38.04 C 1014 O 30.561 5.224 17.682 1.0 42.02 O 1015 H 27.922 3.561 20.573 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 16 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 17 insertionCode : DSSP secStruct.: T Atoms : 1016 N 29.768 6.119 19.56 1.0 37.63 N 1017 CA 30.218 7.465 19.146 1.0 39.4 C 1018 C 29.409 8.132 18.019 1.0 40.47 C 1019 O 29.563 9.325 17.766 1.0 42.85 O 1020 H 29.278 5.999 20.397 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 17 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 18 insertionCode : DSSP secStruct.: E Atoms : 1021 N 28.573 7.405 17.285 1.0 39.29 N 1022 CA 27.745 8.003 16.214 1.0 36.94 C 1023 C 26.382 8.495 16.693 1.0 34.87 C 1024 O 25.684 7.781 17.414 1.0 32.67 O 1025 CB 27.442 7.013 15.121 1.0 38.74 C 1026 CG 28.65 6.161 14.824 1.0 46.34 C 1027 CD 28.311 5.169 13.738 1.0 50.98 C 1028 OE1 28.848 4.091 13.735 1.0 59.62 O 1029 NE2 27.446 5.394 12.763 1.0 53.98 N 1030 H 28.5 6.442 17.451 1.0 0.0 H 1031 HE21 27.321 4.672 12.124 1.0 0.0 H 1032 HE22 26.959 6.23 12.68 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 18 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 19 insertionCode : DSSP secStruct.: E Atoms : 1033 N 26.017 9.717 16.352 1.0 32.77 N 1034 CA 24.702 10.234 16.705 1.0 32.37 C 1035 C 23.731 9.682 15.669 1.0 31.14 C 1036 O 24.105 9.606 14.496 1.0 27.2 O 1037 CB 24.674 11.763 16.647 1.0 32.51 C 1038 CG 25.211 12.47 17.903 1.0 34.65 C 1039 CD1 26.734 12.437 17.963 1.0 36.0 C 1040 CD2 24.757 13.934 17.844 1.0 35.89 C 1041 H 26.612 10.281 15.825 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 19 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 20 insertionCode : DSSP secStruct.: E Atoms : 1042 N 22.495 9.335 16.033 1.0 28.26 N 1043 CA 21.505 8.799 15.084 1.0 24.69 C 1044 C 20.14 9.216 15.549 1.0 22.24 C 1045 O 19.969 9.595 16.7 1.0 21.47 O 1046 CB 21.497 7.278 15.046 1.0 26.89 C 1047 CG 22.744 6.656 14.466 1.0 28.5 C 1048 CD 22.598 5.145 14.48 1.0 30.74 C 1049 CE 22.788 4.573 13.063 1.0 38.36 C 1050 NZ 24.055 5.027 12.46 1.0 37.49 N 1051 H 22.215 9.443 16.966 1.0 0.0 H 1052 HZ1 24.868 4.723 13.03 1.0 0.0 H 1053 HZ2 24.123 4.624 11.503 1.0 0.0 H 1054 HZ3 24.037 6.063 12.382 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 20 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 21 insertionCode : DSSP secStruct.: E Atoms : 1055 N 19.158 9.182 14.685 1.0 18.9 N 1056 CA 17.802 9.552 15.069 1.0 21.94 C 1057 C 17.076 8.248 15.231 1.0 20.41 C 1058 O 17.324 7.345 14.427 1.0 16.31 O 1059 CB 17.249 10.385 13.938 1.0 30.26 C 1060 CG 15.765 10.736 13.98 1.0 41.17 C 1061 CD 15.538 11.802 12.906 1.0 48.51 C 1062 OE1 15.72 12.998 13.225 1.0 51.12 O 1063 OE2 15.209 11.402 11.77 1.0 50.08 O 1064 H 19.282 8.787 13.796 1.0 0.0 H groupName : ALA oneLetterCode : A seq. index : 21 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 22 insertionCode : DSSP secStruct.: E Atoms : 1065 N 16.175 8.124 16.194 1.0 16.22 N 1066 CA 15.458 6.857 16.399 1.0 16.55 C 1067 C 14.117 7.174 16.998 1.0 14.05 C 1068 O 13.925 8.224 17.607 1.0 15.66 O 1069 CB 16.227 5.905 17.361 1.0 13.57 C 1070 H 15.976 8.869 16.796 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 22 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 23 insertionCode : DSSP secStruct.: E Atoms : 1071 N 13.168 6.321 16.702 1.0 12.99 N 1072 CA 11.785 6.405 17.121 1.0 10.37 C 1073 C 11.519 5.755 18.463 1.0 12.55 C 1074 O 11.871 4.577 18.594 1.0 11.29 O 1075 CB 11.002 5.743 15.983 1.0 12.36 C 1076 CG 9.506 5.672 16.21 1.0 16.51 C 1077 CD1 8.835 7.025 15.968 1.0 14.23 C 1078 CD2 8.949 4.625 15.232 1.0 21.25 C 1079 H 13.413 5.542 16.163 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 23 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 24 insertionCode : DSSP secStruct.: E Atoms : 1080 N 10.95 6.45 19.486 1.0 8.99 N 1081 CA 10.633 5.827 20.791 1.0 11.05 C 1082 C 9.317 5.137 20.56 1.0 12.09 C 1083 O 8.277 5.776 20.371 1.0 10.57 O 1084 CB 10.5 6.89 21.899 1.0 13.01 C 1085 CG 11.766 7.774 21.944 1.0 11.68 C 1086 CD1 11.478 8.841 22.999 1.0 12.71 C 1087 CD2 13.076 6.947 22.185 1.0 12.82 C 1088 H 10.706 7.392 19.337 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 24 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 25 insertionCode : DSSP secStruct.: C Atoms : 1089 N 9.362 3.813 20.651 1.0 12.26 N 1090 CA 8.21 2.97 20.353 1.0 13.07 C 1091 C 7.719 2.033 21.433 1.0 10.78 C 1092 O 8.22 0.922 21.569 1.0 11.95 O 1093 CB 8.59 2.175 19.082 1.0 13.85 C 1094 CG 7.416 1.477 18.413 1.0 15.55 C 1095 OD1 6.32 1.443 18.976 1.0 13.8 O 1096 OD2 7.651 0.994 17.31 1.0 12.63 O 1097 H 10.201 3.363 20.894 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 25 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 26 insertionCode : DSSP secStruct.: T Atoms : 1098 N 6.664 2.415 22.123 1.0 11.16 N 1099 CA 6.12 1.568 23.172 1.0 11.98 C 1100 C 5.515 0.294 22.588 1.0 12.27 C 1101 O 5.174 -0.601 23.343 1.0 15.37 O 1102 CB 5.07 2.386 23.927 1.0 9.69 C 1103 OG1 4.044 2.802 23.002 1.0 11.85 O 1104 CG2 5.739 3.572 24.615 1.0 13.07 C 1105 H 6.256 3.304 21.986 1.0 0.0 H 1106 HG1 3.448 2.038 22.864 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 26 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 27 insertionCode : DSSP secStruct.: T Atoms : 1107 N 5.246 0.283 21.273 1.0 12.19 N 1108 CA 4.62 -0.883 20.577 1.0 15.35 C 1109 C 5.648 -1.976 20.196 1.0 17.67 C 1110 O 5.309 -3.107 19.809 1.0 16.59 O 1111 H 5.432 1.1 20.788 1.0 0.0 H groupName : ALA oneLetterCode : A seq. index : 27 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 28 insertionCode : DSSP secStruct.: C Atoms : 1112 N 6.921 -1.567 20.143 1.0 14.05 N 1113 CA 8.017 -2.475 19.819 1.0 13.28 C 1114 C 8.551 -3.135 21.085 1.0 13.04 C 1115 O 8.93 -2.47 22.042 1.0 12.97 O 1116 CB 9.179 -1.713 19.168 1.0 10.3 C 1117 H 7.165 -0.665 20.47 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 28 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 29 insertionCode : DSSP secStruct.: S Atoms : 1118 N 8.577 -4.452 21.113 1.0 11.52 N 1119 CA 9.14 -5.164 22.246 1.0 11.39 C 1120 C 10.641 -5.115 22.187 1.0 10.66 C 1121 O 11.326 -5.283 23.191 1.0 11.56 O 1122 CB 8.814 -6.643 22.241 1.0 11.47 C 1123 CG 7.348 -6.949 22.314 1.0 17.95 C 1124 OD1 6.565 -6.235 22.945 1.0 18.61 O 1125 OD2 6.997 -7.978 21.769 1.0 23.22 O 1126 H 8.219 -4.96 20.363 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 29 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 30 insertionCode : DSSP secStruct.: S Atoms : 1127 N 11.161 -5.035 20.98 1.0 13.89 N 1128 CA 12.584 -5.038 20.705 1.0 12.17 C 1129 C 13.09 -3.768 20.127 1.0 12.84 C 1130 O 12.27 -2.99 19.633 1.0 14.32 O 1131 CB 12.929 -6.114 19.673 1.0 15.95 C 1132 CG 12.466 -7.505 20.052 1.0 19.12 C 1133 OD1 12.988 -8.028 21.028 1.0 25.24 O 1134 OD2 11.602 -8.046 19.357 1.0 22.04 O 1135 H 10.564 -4.948 20.212 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 30 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 31 insertionCode : DSSP secStruct.: C Atoms : 1136 N 14.413 -3.6 20.091 1.0 11.17 N 1137 CA 15.032 -2.44 19.473 1.0 11.58 C 1138 C 15.551 -2.904 18.126 1.0 10.39 C 1139 O 16.279 -3.892 18.03 1.0 10.3 O 1140 CB 16.171 -1.916 20.378 1.0 12.4 C 1141 OG1 15.521 -1.468 21.564 1.0 11.56 O 1142 CG2 16.985 -0.771 19.775 1.0 8.82 C 1143 H 15.026 -4.239 20.513 1.0 0.0 H 1144 HG1 14.935 -0.759 21.337 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 31 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 32 insertionCode : DSSP secStruct.: E Atoms : 1145 N 15.217 -2.184 17.065 1.0 8.52 N 1146 CA 15.694 -2.586 15.738 1.0 9.78 C 1147 C 16.443 -1.431 15.1 1.0 12.3 C 1148 O 15.884 -0.337 15.0 1.0 11.62 O 1149 CB 14.483 -2.978 14.871 1.0 10.99 C 1150 CG1 14.993 -3.597 13.542 1.0 11.43 C 1151 CG2 13.561 -3.914 15.659 1.0 11.76 C 1152 H 14.695 -1.356 17.16 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 32 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 33 insertionCode : DSSP secStruct.: E Atoms : 1153 N 17.702 -1.582 14.695 1.0 12.74 N 1154 CA 18.437 -0.477 14.086 1.0 13.18 C 1155 C 18.739 -0.8 12.653 1.0 14.58 C 1156 O 18.799 -1.962 12.233 1.0 13.63 O 1157 CB 19.764 -0.232 14.806 1.0 13.84 C 1158 CG 19.648 0.03 16.318 1.0 23.37 C 1159 CD1 21.075 0.17 16.875 1.0 23.18 C 1160 CD2 18.815 1.289 16.618 1.0 22.57 C 1161 H 18.142 -2.446 14.737 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 33 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 34 insertionCode : DSSP secStruct.: E Atoms : 1162 N 18.902 0.252 11.894 1.0 15.54 N 1163 CA 19.232 0.159 10.475 1.0 19.72 C 1164 C 20.544 -0.609 10.326 1.0 21.18 C 1165 O 21.424 -0.652 11.21 1.0 18.38 O 1166 CB 19.331 1.587 9.94 1.0 24.82 C 1167 CG 17.901 2.176 9.962 1.0 35.45 C 1168 CD 17.792 3.661 9.603 1.0 41.29 C 1169 OE1 18.652 4.165 8.875 1.0 44.74 O 1170 OE2 16.833 4.301 10.048 1.0 40.63 O 1171 H 18.851 1.126 12.32 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 34 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 35 insertionCode : DSSP secStruct.: S Atoms : 1172 N 20.668 -1.209 9.168 1.0 18.99 N 1173 CA 21.855 -2.0 8.893 1.0 21.44 C 1174 C 23.157 -1.3 9.262 1.0 22.86 C 1175 O 23.387 -0.166 8.831 1.0 20.6 O 1176 CB 21.854 -2.343 7.412 1.0 22.53 C 1177 CG 23.051 -3.167 6.904 1.0 21.59 C 1178 CD 23.144 -4.482 7.655 1.0 24.7 C 1179 OE1 22.151 -5.211 7.72 1.0 20.96 O 1180 OE2 24.231 -4.752 8.171 1.0 29.41 O 1181 H 19.966 -1.078 8.51 1.0 0.0 H groupName : MET oneLetterCode : M seq. index : 35 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 36 insertionCode : DSSP secStruct.: C Atoms : 1182 N 24.037 -1.977 10.005 1.0 23.17 N 1183 CA 25.328 -1.391 10.378 1.0 26.9 C 1184 C 26.244 -2.483 10.848 1.0 27.79 C 1185 O 25.813 -3.473 11.424 1.0 26.6 O 1186 CB 25.161 -0.339 11.491 1.0 28.13 C 1187 CG 24.692 -0.826 12.862 1.0 34.05 C 1188 SD 24.414 0.589 13.927 1.0 36.4 S 1189 CE 25.98 1.517 13.761 1.0 38.44 C 1190 H 23.835 -2.868 10.356 1.0 0.0 H groupName : SER oneLetterCode : S seq. index : 36 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 37 insertionCode : DSSP secStruct.: C Atoms : 1191 N 27.515 -2.344 10.552 1.0 30.21 N 1192 CA 28.48 -3.363 10.967 1.0 36.15 C 1193 C 28.888 -3.21 12.417 1.0 35.24 C 1194 O 29.573 -2.233 12.722 1.0 38.64 O 1195 CB 29.731 -3.263 10.106 1.0 37.54 C 1196 OG 29.349 -3.246 8.735 1.0 44.43 O 1197 H 27.846 -1.535 10.124 1.0 0.0 H 1198 HG 28.694 -2.567 8.562 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 37 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 38 insertionCode : DSSP secStruct.: C Atoms : 1199 N 28.392 -4.012 13.341 1.0 34.82 N 1200 CA 28.845 -3.903 14.74 1.0 33.79 C 1201 C 29.901 -4.988 14.891 1.0 34.54 C 1202 O 29.795 -6.012 14.193 1.0 33.49 O 1203 CB 27.683 -4.161 15.703 1.0 34.28 C 1204 CG 26.644 -3.015 15.655 1.0 36.76 C 1205 CD1 25.442 -3.37 16.552 1.0 37.28 C 1206 CD2 27.304 -1.697 16.098 1.0 37.72 C 1207 H 27.751 -4.71 13.092 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 38 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 39 insertionCode : DSSP secStruct.: S Atoms : 1208 N 30.962 -4.82 15.687 1.0 34.69 N 1209 CA 31.805 -5.974 15.986 1.0 35.49 C 1210 C 31.046 -6.947 16.874 1.0 36.76 C 1211 O 30.002 -6.614 17.441 1.0 39.72 O 1212 CB 33.055 -5.375 16.643 1.0 36.03 C 1213 CG 32.538 -4.105 17.297 1.0 34.47 C 1214 CD 31.515 -3.585 16.264 1.0 34.94 C groupName : GLY oneLetterCode : G seq. index : 39 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 40 insertionCode : DSSP secStruct.: S Atoms : 1215 N 31.567 -8.148 17.036 1.0 36.48 N 1216 CA 30.892 -9.128 17.882 1.0 36.73 C 1217 C 30.171 -10.158 17.053 1.0 36.57 C 1218 O 30.012 -10.044 15.832 1.0 36.7 O 1219 H 32.344 -8.416 16.512 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 40 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 41 insertionCode : DSSP secStruct.: C Atoms : 1220 N 29.91 -11.29 17.668 1.0 34.76 N 1221 CA 29.164 -12.305 16.919 1.0 33.03 C 1222 C 27.707 -11.928 17.083 1.0 29.15 C 1223 O 27.36 -11.13 17.957 1.0 29.07 O 1224 CB 29.449 -13.718 17.493 1.0 36.27 C 1225 H 30.138 -11.408 18.609 1.0 0.0 H groupName : TRP oneLetterCode : W seq. index : 41 numAtoms : 16 numBonds : 17 chemCompType : L-PEPTIDE LINKING groupId : 42 insertionCode : DSSP secStruct.: C Atoms : 1226 N 26.851 -12.533 16.318 1.0 24.91 N 1227 CA 25.44 -12.244 16.408 1.0 24.49 C 1228 C 24.702 -13.526 16.122 1.0 25.15 C 1229 O 25.292 -14.519 15.687 1.0 27.86 O 1230 CB 25.076 -11.168 15.381 1.0 24.05 C 1231 CG 25.669 -11.465 14.07 1.0 29.16 C 1232 CD1 26.879 -10.916 13.624 1.0 30.19 C 1233 CD2 25.218 -12.309 13.013 1.0 26.92 C 1234 NE1 27.164 -11.368 12.369 1.0 33.51 N 1235 CE2 26.168 -12.217 11.981 1.0 27.48 C 1236 CE3 24.106 -13.121 12.84 1.0 26.71 C 1237 CZ2 25.986 -12.93 10.813 1.0 26.92 C 1238 CZ3 23.919 -13.832 11.666 1.0 27.63 C 1239 CH2 24.864 -13.731 10.655 1.0 28.57 C 1240 H 27.122 -13.21 15.664 1.0 0.0 H 1241 HE1 27.955 -11.107 11.852 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 42 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 43 insertionCode : DSSP secStruct.: E Atoms : 1242 N 23.41 -13.561 16.392 1.0 25.5 N 1243 CA 22.569 -14.745 16.158 1.0 27.62 C 1244 C 21.567 -14.331 15.09 1.0 27.3 C 1245 O 21.086 -13.193 15.181 1.0 26.82 O 1246 CB 21.825 -15.129 17.471 1.0 30.18 C 1247 CG 22.675 -15.871 18.497 1.0 34.53 C 1248 CD 21.946 -16.075 19.833 1.0 41.76 C 1249 CE 22.135 -14.84 20.742 1.0 49.23 C 1250 NZ 21.615 -15.015 22.119 1.0 54.62 N 1251 H 22.971 -12.738 16.695 1.0 0.0 H 1252 HZ1 22.068 -15.829 22.575 1.0 0.0 H 1253 HZ2 21.802 -14.165 22.685 1.0 0.0 H 1254 HZ3 20.591 -15.177 22.08 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 43 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 44 insertionCode : DSSP secStruct.: E Atoms : 1255 N 21.239 -15.147 14.082 1.0 25.95 N 1256 CA 20.174 -14.773 13.151 1.0 23.64 C 1257 C 18.846 -14.816 13.855 1.0 22.43 C 1258 O 18.639 -15.657 14.731 1.0 20.77 O 1259 CB 20.256 -15.774 12.011 1.0 25.4 C 1260 CG 20.677 -17.014 12.794 1.0 26.8 C 1261 CD 21.732 -16.504 13.799 1.0 26.02 C groupName : LYS oneLetterCode : K seq. index : 44 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 45 insertionCode : DSSP secStruct.: E Atoms : 1262 N 17.892 -14.003 13.454 1.0 21.21 N 1263 CA 16.591 -14.035 14.127 1.0 22.25 C 1264 C 15.568 -13.469 13.156 1.0 19.8 C 1265 O 15.923 -12.683 12.267 1.0 18.45 O 1266 CB 16.7 -13.158 15.413 1.0 24.97 C 1267 CG 15.494 -13.223 16.351 1.0 27.95 C 1268 CD 15.485 -12.026 17.292 1.0 31.99 C 1269 CE 14.306 -12.033 18.284 1.0 37.67 C 1270 NZ 14.591 -12.936 19.415 1.0 41.61 N 1271 H 18.031 -13.341 12.737 1.0 0.0 H 1272 HZ1 15.459 -12.63 19.9 1.0 0.0 H 1273 HZ2 13.799 -12.92 20.089 1.0 0.0 H 1274 HZ3 14.723 -13.903 19.056 1.0 0.0 H groupName : MET oneLetterCode : M seq. index : 45 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 46 insertionCode : DSSP secStruct.: E Atoms : 1275 N 14.336 -13.916 13.245 1.0 17.05 N 1276 CA 13.26 -13.381 12.398 1.0 19.39 C 1277 C 12.266 -12.625 13.275 1.0 19.91 C 1278 O 11.861 -13.138 14.333 1.0 21.84 O 1279 CB 12.576 -14.524 11.681 1.0 19.82 C 1280 CG 13.39 -14.549 10.368 1.0 22.13 C 1281 SD 13.008 -15.918 9.363 1.0 33.61 S 1282 CE 11.36 -15.423 8.81 1.0 28.17 C 1283 H 14.093 -14.639 13.853 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 46 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 47 insertionCode : DSSP secStruct.: E Atoms : 1284 N 11.943 -11.364 12.943 1.0 15.99 N 1285 CA 10.957 -10.621 13.767 1.0 14.63 C 1286 C 9.801 -10.208 12.893 1.0 12.48 C 1287 O 9.982 -9.913 11.717 1.0 10.09 O 1288 CB 11.551 -9.355 14.396 1.0 18.85 C 1289 CG1 12.398 -8.589 13.362 1.0 15.88 C 1290 CG2 12.284 -9.784 15.682 1.0 17.53 C 1291 CD1 12.531 -7.126 13.756 1.0 25.51 C 1292 H 12.311 -10.963 12.125 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 47 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 48 insertionCode : DSSP secStruct.: E Atoms : 1293 N 8.605 -10.189 13.44 1.0 13.08 N 1294 CA 7.421 -9.827 12.667 1.0 13.71 C 1295 C 6.816 -8.525 13.109 1.0 14.19 C 1296 O 6.813 -8.172 14.287 1.0 14.61 O 1297 H 8.497 -10.346 14.399 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 48 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 49 insertionCode : DSSP secStruct.: E Atoms : 1298 N 6.326 -7.812 12.144 1.0 13.34 N 1299 CA 5.672 -6.543 12.367 1.0 16.09 C 1300 C 4.336 -6.666 11.649 1.0 16.69 C 1301 O 3.876 -7.766 11.319 1.0 20.13 O 1302 H 6.349 -8.165 11.234 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 49 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 50 insertionCode : DSSP secStruct.: T Atoms : 1303 N 3.697 -5.555 11.372 1.0 17.67 N 1304 CA 2.383 -5.568 10.664 1.0 23.05 C 1305 C 2.342 -6.404 9.386 1.0 20.72 C 1306 O 1.516 -7.251 9.28 1.0 22.36 O 1307 CB 2.006 -4.006 10.365 1.0 25.25 C 1308 CG1 0.996 -3.477 11.425 1.0 30.66 C 1309 CG2 1.385 -3.732 8.981 1.0 32.67 C 1310 CD1 -0.46 -3.947 11.308 1.0 25.93 C 1311 H 4.092 -4.685 11.686 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 50 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 51 insertionCode : DSSP secStruct.: T Atoms : 1312 N 3.221 -6.163 8.409 1.0 18.3 N 1313 CA 2.992 -6.95 7.188 1.0 19.59 C 1314 C 3.724 -8.261 7.102 1.0 19.32 C 1315 O 3.678 -8.882 6.059 1.0 20.95 O 1316 H 4.004 -5.578 8.421 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 51 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 52 insertionCode : DSSP secStruct.: E Atoms : 1317 N 4.382 -8.739 8.143 1.0 18.94 N 1318 CA 5.141 -9.985 7.996 1.0 17.42 C 1319 C 6.444 -9.934 8.787 1.0 16.38 C 1320 O 6.65 -9.086 9.66 1.0 13.71 O 1321 H 4.365 -8.284 9.008 1.0 0.0 H groupName : PHE oneLetterCode : F seq. index : 52 numAtoms : 12 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 53 insertionCode : DSSP secStruct.: E Atoms : 1322 N 7.336 -10.839 8.455 1.0 15.15 N 1323 CA 8.603 -11.004 9.146 1.0 14.6 C 1324 C 9.781 -10.535 8.371 1.0 16.37 C 1325 O 9.728 -10.516 7.147 1.0 16.95 O 1326 CB 8.815 -12.511 9.488 1.0 11.14 C 1327 CG 7.95 -13.004 10.579 1.0 11.03 C 1328 CD1 6.573 -13.159 10.411 1.0 10.07 C 1329 CD2 8.522 -13.237 11.822 1.0 12.47 C 1330 CE1 5.769 -13.536 11.47 1.0 8.91 C 1331 CE2 7.715 -13.621 12.891 1.0 14.44 C 1332 CZ 6.345 -13.77 12.702 1.0 9.42 C 1333 H 7.17 -11.398 7.668 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 53 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 54 insertionCode : DSSP secStruct.: E Atoms : 1334 N 10.858 -10.155 9.045 1.0 17.42 N 1335 CA 12.094 -9.781 8.36 1.0 14.2 C 1336 C 13.194 -10.435 9.149 1.0 14.66 C 1337 O 13.053 -10.739 10.348 1.0 8.63 O 1338 CB 12.377 -8.25 8.314 1.0 18.52 C 1339 CG1 12.436 -7.598 9.714 1.0 16.44 C 1340 CG2 11.297 -7.65 7.374 1.0 20.07 C 1341 CD1 12.946 -6.146 9.56 1.0 22.76 C 1342 H 10.839 -10.132 10.025 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 54 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 55 insertionCode : DSSP secStruct.: E Atoms : 1343 N 14.29 -10.69 8.442 1.0 15.32 N 1344 CA 15.418 -11.326 9.086 1.0 14.33 C 1345 C 16.313 -10.248 9.618 1.0 14.94 C 1346 O 16.508 -9.222 8.947 1.0 13.04 O 1347 CB 16.069 -12.226 8.031 1.0 20.83 C 1348 CG 16.977 -13.339 8.639 1.0 26.42 C 1349 CD 17.454 -14.294 7.507 1.0 32.71 C 1350 H 14.377 -10.381 7.52 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 55 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 56 insertionCode : DSSP secStruct.: E Atoms : 1351 N 16.874 -10.48 10.801 1.0 11.82 N 1352 CA 17.756 -9.505 11.453 1.0 10.98 C 1353 C 18.882 -10.25 12.138 1.0 12.58 C 1354 O 18.843 -11.482 12.271 1.0 10.97 O 1355 CB 16.977 -8.688 12.526 1.0 11.78 C 1356 CG1 15.896 -7.78 11.865 1.0 14.35 C 1357 CG2 16.337 -9.678 13.528 1.0 8.72 C 1358 H 16.733 -11.328 11.259 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 56 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 57 insertionCode : DSSP secStruct.: E Atoms : 1359 N 19.894 -9.507 12.598 1.0 12.25 N 1360 CA 21.056 -10.055 13.3 1.0 12.92 C 1361 C 20.921 -9.537 14.691 1.0 13.77 C 1362 O 20.74 -8.343 14.906 1.0 13.33 O 1363 CB 22.372 -9.535 12.777 1.0 13.26 C 1364 CG 22.578 -9.905 11.329 1.0 18.14 C 1365 CD 24.038 -9.735 10.891 1.0 21.08 C 1366 NE 24.562 -8.386 11.153 1.0 27.25 N 1367 CZ 24.298 -7.331 10.367 1.0 27.17 C 1368 NH1 23.527 -7.408 9.291 1.0 30.12 N 1369 NH2 24.82 -6.158 10.682 1.0 29.09 N 1370 H 19.858 -8.539 12.459 1.0 0.0 H 1371 HE 25.126 -8.252 11.937 1.0 0.0 H 1372 HH11 23.101 -8.276 9.029 1.0 0.0 H 1373 HH12 23.361 -6.589 8.739 1.0 0.0 H 1374 HH21 25.403 -6.073 11.487 1.0 0.0 H 1375 HH22 24.635 -5.358 10.114 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 57 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 58 insertionCode : DSSP secStruct.: E Atoms : 1376 N 20.983 -10.407 15.661 1.0 14.8 N 1377 CA 20.851 -9.973 17.049 1.0 17.35 C 1378 C 22.198 -9.784 17.7 1.0 18.3 C 1379 O 23.005 -10.71 17.638 1.0 18.72 O 1380 CB 20.065 -11.023 17.794 1.0 17.66 C 1381 CG 20.168 -10.81 19.295 1.0 22.09 C 1382 CD 19.412 -11.898 19.962 1.0 22.11 C 1383 OE1 19.747 -12.305 21.055 1.0 30.24 O 1384 NE2 18.361 -12.43 19.386 1.0 25.71 N 1385 H 21.132 -11.35 15.46 1.0 0.0 H 1386 HE21 17.899 -13.143 19.865 1.0 0.0 H 1387 HE22 18.024 -12.145 18.517 1.0 0.0 H groupName : TYR oneLetterCode : Y seq. index : 58 numAtoms : 14 numBonds : 14 chemCompType : L-PEPTIDE LINKING groupId : 59 insertionCode : DSSP secStruct.: E Atoms : 1388 N 22.443 -8.636 18.295 1.0 16.43 N 1389 CA 23.695 -8.397 18.987 1.0 16.77 C 1390 C 23.287 -8.164 20.431 1.0 18.94 C 1391 O 22.271 -7.51 20.703 1.0 18.57 O 1392 CB 24.399 -7.151 18.433 1.0 15.38 C 1393 CG 24.948 -7.36 17.077 1.0 17.72 C 1394 CD1 24.137 -7.172 15.971 1.0 16.6 C 1395 CD2 26.303 -7.639 16.902 1.0 17.57 C 1396 CE1 24.643 -7.243 14.689 1.0 20.37 C 1397 CE2 26.829 -7.715 15.612 1.0 20.18 C 1398 CZ 25.994 -7.509 14.515 1.0 23.38 C 1399 OH 26.484 -7.563 13.228 1.0 29.99 O 1400 H 21.754 -7.943 18.329 1.0 0.0 H 1401 HH 27.43 -7.737 13.279 1.0 0.0 H groupName : ASP oneLetterCode : D seq. index : 59 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 60 insertionCode : DSSP secStruct.: E Atoms : 1402 N 24.055 -8.66 21.371 1.0 20.31 N 1403 CA 23.75 -8.515 22.795 1.0 21.63 C 1404 C 24.663 -7.539 23.46 1.0 20.87 C 1405 O 25.741 -7.267 22.963 1.0 19.11 O 1406 CB 23.895 -9.894 23.471 1.0 28.96 C 1407 CG 22.957 -10.93 22.87 1.0 36.1 C 1408 OD1 21.797 -10.606 22.58 1.0 40.27 O 1409 OD2 23.393 -12.074 22.721 1.0 40.86 O 1410 H 24.867 -9.136 21.109 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 60 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 61 insertionCode : DSSP secStruct.: E Atoms : 1411 N 24.236 -7.053 24.609 1.0 20.01 N 1412 CA 24.998 -6.123 25.441 1.0 23.68 C 1413 C 25.506 -4.874 24.755 1.0 21.78 C 1414 O 26.568 -4.349 25.074 1.0 24.67 O 1415 CB 26.186 -6.899 26.109 1.0 23.22 C 1416 CG 25.751 -7.822 27.276 1.0 29.14 C 1417 H 23.398 -7.411 24.925 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 61 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 62 insertionCode : DSSP secStruct.: E Atoms : 1418 N 24.701 -4.33 23.846 1.0 20.99 N 1419 CA 25.044 -3.093 23.13 1.0 16.99 C 1420 C 24.576 -1.948 24.015 1.0 17.85 C 1421 O 23.486 -2.0 24.603 1.0 15.12 O 1422 CB 24.324 -3.074 21.742 1.0 15.92 C 1423 CG1 24.786 -4.294 20.916 1.0 18.43 C 1424 CG2 24.633 -1.798 20.963 1.0 16.17 C 1425 CD1 26.268 -4.34 20.547 1.0 14.99 C 1426 H 23.825 -4.736 23.673 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 62 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 63 insertionCode : DSSP secStruct.: E Atoms : 1427 N 25.417 -0.936 24.117 1.0 16.13 N 1428 CA 25.178 0.268 24.91 1.0 18.24 C 1429 C 24.645 1.343 23.991 1.0 18.61 C 1430 O 25.3 1.631 22.983 1.0 18.33 O 1431 CB 26.529 0.719 25.558 1.0 17.86 C 1432 CG 26.687 1.961 26.502 1.0 20.03 C 1433 CD1 26.807 3.201 25.7 1.0 22.72 C 1434 CD2 25.514 2.093 27.444 1.0 21.57 C 1435 H 26.242 -0.98 23.598 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 63 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 64 insertionCode : DSSP secStruct.: E Atoms : 1436 N 23.525 1.969 24.317 1.0 17.09 N 1437 CA 22.988 3.048 23.48 1.0 19.0 C 1438 C 22.702 4.198 24.432 1.0 19.25 C 1439 O 22.363 3.958 25.596 1.0 25.35 O 1440 CB 21.663 2.601 22.75 1.0 18.96 C 1441 CG1 21.97 1.5 21.708 1.0 21.97 C 1442 CG2 21.03 3.839 22.033 1.0 20.35 C 1443 CD1 20.832 1.296 20.672 1.0 25.26 C 1444 H 23.053 1.744 25.144 1.0 0.0 H groupName : GLU oneLetterCode : E seq. index : 64 numAtoms : 10 numBonds : 9 chemCompType : L-PEPTIDE LINKING groupId : 65 insertionCode : DSSP secStruct.: E Atoms : 1445 N 22.897 5.445 24.054 1.0 17.72 N 1446 CA 22.588 6.529 24.964 1.0 21.46 C 1447 C 21.407 7.26 24.333 1.0 19.82 C 1448 O 21.459 7.658 23.17 1.0 22.36 O 1449 CB 23.869 7.34 25.092 1.0 24.9 C 1450 CG 23.806 8.242 26.329 1.0 37.09 C 1451 CD 25.138 8.965 26.614 1.0 40.38 C 1452 OE1 26.206 8.435 26.291 1.0 44.0 O 1453 OE2 25.096 10.049 27.203 1.0 45.03 O 1454 H 23.231 5.639 23.152 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 65 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 66 insertionCode : DSSP secStruct.: E Atoms : 1455 N 20.294 7.319 25.029 1.0 17.96 N 1456 CA 19.028 7.959 24.595 1.0 17.82 C 1457 C 18.794 9.242 25.397 1.0 18.81 C 1458 O 18.472 9.233 26.606 1.0 15.47 O 1459 CB 17.861 6.9 24.796 1.0 17.42 C 1460 CG1 18.18 5.649 23.983 1.0 17.7 C 1461 CG2 16.481 7.433 24.322 1.0 16.28 C 1462 CD1 17.597 4.426 24.7 1.0 15.41 C 1463 H 20.269 6.84 25.871 1.0 0.0 H groupName : CYS oneLetterCode : C seq. index : 66 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 67 insertionCode : DSSP secStruct.: T Atoms : 1464 N 19.047 10.385 24.733 1.0 22.47 N 1465 CA 18.888 11.745 25.333 1.0 23.23 C 1466 C 19.651 11.845 26.636 1.0 22.5 C 1467 O 19.134 12.164 27.708 1.0 24.97 O 1468 CB 17.383 12.035 25.548 1.0 24.81 C 1469 SG 16.597 12.211 23.925 1.0 36.65 S 1470 H 19.296 10.314 23.785 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 67 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 68 insertionCode : DSSP secStruct.: T Atoms : 1471 N 20.928 11.473 26.553 1.0 24.96 N 1472 CA 21.839 11.493 27.699 1.0 24.71 C 1473 C 21.642 10.302 28.611 1.0 26.56 C 1474 O 22.385 10.177 29.581 1.0 29.03 O 1475 H 21.275 11.19 25.683 1.0 0.0 H groupName : HIS oneLetterCode : H seq. index : 68 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 69 insertionCode : DSSP secStruct.: E Atoms : 1476 N 20.68 9.411 28.365 1.0 23.58 N 1477 CA 20.469 8.256 29.269 1.0 23.47 C 1478 C 20.996 6.951 28.702 1.0 24.11 C 1479 O 20.614 6.55 27.604 1.0 20.88 O 1480 CB 18.995 8.03 29.557 1.0 24.81 C 1481 CG 18.393 9.189 30.175 1.0 27.37 C 1482 ND1 18.149 10.343 29.524 1.0 28.74 N 1483 CD2 17.894 9.278 31.474 1.0 27.17 C 1484 CE1 17.477 11.156 30.409 1.0 27.63 C 1485 NE2 17.33 10.505 31.595 1.0 28.82 N 1486 H 20.148 9.472 27.546 1.0 0.0 H 1487 HD1 18.357 10.578 28.589 1.0 0.0 H 1488 HE2 16.803 10.829 32.366 1.0 0.0 H groupName : LYS oneLetterCode : K seq. index : 69 numAtoms : 13 numBonds : 12 chemCompType : L-PEPTIDE LINKING groupId : 70 insertionCode : DSSP secStruct.: E Atoms : 1489 N 21.916 6.294 29.406 1.0 24.29 N 1490 CA 22.458 5.022 28.923 1.0 22.34 C 1491 C 21.515 3.84 29.101 1.0 20.9 C 1492 O 20.776 3.728 30.089 1.0 18.22 O 1493 CB 23.779 4.764 29.646 1.0 25.43 C 1494 CG 24.809 5.793 29.194 1.0 27.58 C 1495 CD 26.076 5.488 29.974 1.0 34.86 C 1496 CE 27.236 6.448 29.687 1.0 36.07 C 1497 NZ 26.842 7.786 30.154 1.0 43.09 N 1498 H 22.209 6.625 30.276 1.0 0.0 H 1499 HZ1 26.62 7.78 31.169 1.0 0.0 H 1500 HZ2 27.627 8.445 29.981 1.0 0.0 H 1501 HZ3 26.009 8.106 29.621 1.0 0.0 H groupName : ALA oneLetterCode : A seq. index : 70 numAtoms : 6 numBonds : 5 chemCompType : L-PEPTIDE LINKING groupId : 71 insertionCode : DSSP secStruct.: E Atoms : 1502 N 21.592 2.906 28.167 1.0 16.65 N 1503 CA 20.762 1.702 28.197 1.0 18.07 C 1504 C 21.685 0.621 27.627 1.0 14.93 C 1505 O 22.556 0.933 26.816 1.0 18.94 O 1506 CB 19.496 1.917 27.289 1.0 12.69 C 1507 H 22.199 3.009 27.402 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 71 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 72 insertionCode : DSSP secStruct.: E Atoms : 1508 N 21.531 -0.641 27.96 1.0 14.56 N 1509 CA 22.442 -1.662 27.436 1.0 16.38 C 1510 C 21.562 -2.837 27.249 1.0 12.96 C 1511 O 20.854 -3.213 28.182 1.0 15.58 O 1512 CB 23.565 -2.041 28.461 1.0 19.59 C 1513 CG1 24.379 -0.82 28.85 1.0 20.83 C 1514 CG2 24.466 -3.135 27.83 1.0 23.1 C 1515 CD1 25.412 -1.179 29.926 1.0 27.2 C 1516 H 20.836 -0.917 28.594 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 72 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 73 insertionCode : DSSP secStruct.: E Atoms : 1517 N 21.556 -3.459 26.096 1.0 10.77 N 1518 CA 20.655 -4.604 25.875 1.0 11.95 C 1519 C 20.762 -5.132 24.465 1.0 12.57 C 1520 O 21.734 -4.886 23.766 1.0 12.25 O 1521 H 22.122 -3.134 25.357 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 73 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 74 insertionCode : DSSP secStruct.: E Atoms : 1522 N 19.886 -6.022 24.131 1.0 11.76 N 1523 CA 19.919 -6.56 22.774 1.0 15.19 C 1524 C 19.36 -5.589 21.764 1.0 14.79 C 1525 O 18.376 -4.907 22.088 1.0 13.37 O 1526 CB 19.083 -7.833 22.742 1.0 16.74 C 1527 OG1 19.598 -8.685 23.766 1.0 20.78 O 1528 CG2 19.075 -8.479 21.365 1.0 16.11 C 1529 H 19.299 -6.423 24.79 1.0 0.0 H 1530 HG1 20.471 -9.021 23.536 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 74 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 75 insertionCode : DSSP secStruct.: E Atoms : 1531 N 20.005 -5.542 20.588 1.0 14.88 N 1532 CA 19.576 -4.724 19.461 1.0 13.15 C 1533 C 19.609 -5.69 18.276 1.0 12.92 C 1534 O 20.438 -6.599 18.196 1.0 8.84 O 1535 CB 20.529 -3.51 19.154 1.0 13.77 C 1536 CG1 20.56 -2.55 20.349 1.0 12.17 C 1537 CG2 21.954 -4.007 18.85 1.0 19.65 C 1538 H 20.794 -6.108 20.448 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 75 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 76 insertionCode : DSSP secStruct.: E Atoms : 1539 N 18.62 -5.554 17.419 1.0 10.05 N 1540 CA 18.48 -6.326 16.207 1.0 12.69 C 1541 C 18.88 -5.363 15.101 1.0 15.46 C 1542 O 18.516 -4.181 15.119 1.0 17.02 O 1543 CB 17.007 -6.791 16.057 1.0 10.34 C 1544 CG 16.501 -7.581 17.258 1.0 8.95 C 1545 CD1 15.025 -7.898 17.13 1.0 8.89 C 1546 CD2 17.33 -8.855 17.361 1.0 10.49 C 1547 H 17.935 -4.875 17.602 1.0 0.0 H groupName : VAL oneLetterCode : V seq. index : 76 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 77 insertionCode : DSSP secStruct.: E Atoms : 1548 N 19.645 -5.804 14.126 1.0 13.89 N 1549 CA 20.061 -4.925 13.046 1.0 12.44 C 1550 C 19.491 -5.546 11.787 1.0 13.57 C 1551 O 19.676 -6.743 11.552 1.0 12.87 O 1552 CB 21.62 -4.883 13.058 1.0 13.85 C 1553 CG1 22.074 -4.045 11.897 1.0 11.82 C 1554 CG2 22.183 -4.213 14.331 1.0 12.04 C 1555 H 19.972 -6.724 14.133 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 77 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 78 insertionCode : DSSP secStruct.: E Atoms : 1556 N 18.826 -4.799 10.938 1.0 13.1 N 1557 CA 18.26 -5.361 9.718 1.0 14.83 C 1558 C 17.823 -4.232 8.8 1.0 17.2 C 1559 O 18.062 -3.053 9.132 1.0 18.47 O 1560 H 18.722 -3.838 11.123 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 78 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 79 insertionCode : DSSP secStruct.: S Atoms : 1561 N 17.164 -4.52 7.652 1.0 17.41 N 1562 CA 16.908 -3.481 6.635 1.0 21.62 C 1563 C 15.716 -2.6 6.977 1.0 25.79 C 1564 O 14.936 -2.302 6.074 1.0 29.0 O 1565 CB 16.721 -4.247 5.325 1.0 17.68 C 1566 CG 15.967 -5.467 5.862 1.0 21.28 C 1567 CD 16.713 -5.838 7.176 1.0 17.34 C groupName : THR oneLetterCode : T seq. index : 79 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 80 insertionCode : DSSP secStruct.: C Atoms : 1568 N 15.613 -2.132 8.237 1.0 25.29 N 1569 CA 14.51 -1.255 8.69 1.0 22.07 C 1570 C 14.612 0.162 8.136 1.0 22.16 C 1571 O 15.701 0.7 7.996 1.0 21.09 O 1572 CB 14.495 -1.214 10.241 1.0 20.05 C 1573 OG1 13.411 -0.39 10.613 1.0 23.63 O 1574 CG2 15.748 -0.639 10.866 1.0 15.92 C 1575 H 16.358 -2.227 8.862 1.0 0.0 H 1576 HG1 12.592 -0.846 10.405 1.0 0.0 H groupName : PRO oneLetterCode : P seq. index : 80 numAtoms : 7 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 81 insertionCode : DSSP secStruct.: S Atoms : 1577 N 13.48 0.793 7.837 1.0 25.06 N 1578 CA 13.444 2.192 7.425 1.0 23.44 C 1579 C 13.804 3.191 8.516 1.0 24.73 C 1580 O 14.264 4.315 8.237 1.0 25.27 O 1581 CB 12.023 2.408 6.899 1.0 22.78 C 1582 CG 11.227 1.436 7.762 1.0 25.87 C 1583 CD 12.138 0.21 7.768 1.0 25.27 C groupName : VAL oneLetterCode : V seq. index : 81 numAtoms : 8 numBonds : 7 chemCompType : L-PEPTIDE LINKING groupId : 82 insertionCode : DSSP secStruct.: S Atoms : 1584 N 13.597 2.821 9.765 1.0 19.01 N 1585 CA 13.856 3.77 10.832 1.0 15.93 C 1586 C 14.42 3.052 12.029 1.0 14.21 C 1587 O 14.142 1.872 12.172 1.0 15.05 O 1588 CB 12.475 4.446 11.082 1.0 15.57 C 1589 CG1 11.453 3.383 11.414 1.0 19.95 C 1590 CG2 12.476 5.352 12.322 1.0 22.53 C 1591 H 13.332 1.907 10.015 1.0 0.0 H groupName : ASN oneLetterCode : N seq. index : 82 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 83 insertionCode : DSSP secStruct.: E Atoms : 1592 N 15.277 3.681 12.839 1.0 11.84 N 1593 CA 15.783 2.996 14.041 1.0 9.91 C 1594 C 14.62 2.957 15.037 1.0 8.59 C 1595 O 13.966 3.963 15.299 1.0 10.51 O 1596 CB 16.948 3.783 14.647 1.0 11.26 C 1597 CG 18.072 3.79 13.649 1.0 17.07 C 1598 OD1 18.601 2.757 13.241 1.0 16.96 O 1599 ND2 18.453 4.94 13.153 1.0 17.19 N 1600 H 15.512 4.619 12.691 1.0 0.0 H 1601 HD21 19.18 4.992 12.501 1.0 0.0 H 1602 HD22 18.016 5.781 13.423 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 83 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 84 insertionCode : DSSP secStruct.: E Atoms : 1603 N 14.351 1.876 15.685 1.0 8.9 N 1604 CA 13.243 1.781 16.623 1.0 11.36 C 1605 C 13.746 1.453 17.996 1.0 10.78 C 1606 O 14.483 0.475 18.161 1.0 9.71 O 1607 CB 12.28 0.684 16.09 1.0 11.3 C 1608 CG1 11.478 1.264 14.908 1.0 16.29 C 1609 CG2 11.336 0.221 17.203 1.0 13.12 C 1610 CD1 10.897 0.209 13.91 1.0 20.82 C 1611 H 14.896 1.094 15.517 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 84 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 85 insertionCode : DSSP secStruct.: E Atoms : 1612 N 13.496 2.306 18.994 1.0 11.44 N 1613 CA 13.911 1.964 20.357 1.0 11.38 C 1614 C 12.655 1.382 20.971 1.0 10.1 C 1615 O 11.638 2.056 21.046 1.0 10.76 O 1616 CB 14.37 3.184 21.164 1.0 11.46 C 1617 CG1 15.501 3.954 20.423 1.0 14.9 C 1618 CG2 14.796 2.661 22.551 1.0 10.29 C 1619 CD1 16.767 3.156 20.021 1.0 14.2 C 1620 H 13.005 3.136 18.827 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 85 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 86 insertionCode : DSSP secStruct.: C Atoms : 1621 N 12.723 0.092 21.271 1.0 8.61 N 1622 CA 11.64 -0.695 21.879 1.0 10.24 C 1623 C 11.684 -0.667 23.391 1.0 10.22 C 1624 O 12.587 -0.091 24.042 1.0 10.79 O 1625 H 13.52 -0.404 21.034 1.0 0.0 H groupName : ARG oneLetterCode : R seq. index : 86 numAtoms : 17 numBonds : 16 chemCompType : L-PEPTIDE LINKING groupId : 87 insertionCode : DSSP secStruct.: H Atoms : 1626 N 10.741 -1.391 23.954 1.0 6.25 N 1627 CA 10.571 -1.471 25.415 1.0 7.34 C 1628 C 11.748 -2.014 26.177 1.0 9.97 C 1629 O 11.953 -1.59 27.307 1.0 9.53 O 1630 CB 9.32 -2.313 25.737 1.0 6.24 C 1631 CG 7.956 -1.707 25.297 1.0 5.11 C 1632 CD 6.783 -2.453 25.957 1.0 6.34 C 1633 NE 6.712 -3.854 25.508 1.0 11.31 N 1634 CZ 7.129 -4.915 26.227 1.0 12.77 C 1635 NH1 7.625 -4.874 27.461 1.0 11.87 N 1636 NH2 7.012 -6.099 25.683 1.0 15.32 N 1637 H 10.112 -1.875 23.38 1.0 0.0 H 1638 HE 6.388 -4.05 24.615 1.0 0.0 H 1639 HH11 7.715 -3.996 27.938 1.0 0.0 H 1640 HH12 7.902 -5.725 27.919 1.0 0.0 H 1641 HH21 6.621 -6.189 24.777 1.0 0.0 H 1642 HH22 7.323 -6.912 26.183 1.0 0.0 H groupName : ASN oneLetterCode : N seq. index : 87 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 88 insertionCode : DSSP secStruct.: H Atoms : 1643 N 12.546 -2.923 25.616 1.0 11.08 N 1644 CA 13.684 -3.477 26.346 1.0 10.11 C 1645 C 14.646 -2.381 26.722 1.0 13.91 C 1646 O 15.386 -2.518 27.705 1.0 14.13 O 1647 CB 14.416 -4.557 25.493 1.0 10.38 C 1648 CG 15.095 -3.982 24.276 1.0 11.31 C 1649 OD1 14.514 -3.21 23.545 1.0 12.99 O 1650 ND2 16.323 -4.393 23.994 1.0 11.05 N 1651 H 12.364 -3.236 24.705 1.0 0.0 H 1652 HD21 16.781 -4.025 23.199 1.0 0.0 H 1653 HD22 16.776 -5.047 24.542 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 88 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 89 insertionCode : DSSP secStruct.: H Atoms : 1654 N 14.735 -1.313 25.924 1.0 13.51 N 1655 CA 15.621 -0.196 26.252 1.0 13.42 C 1656 C 14.881 0.961 26.962 1.0 14.68 C 1657 O 15.39 1.609 27.893 1.0 13.39 O 1658 CB 16.293 0.237 24.94 1.0 15.96 C 1659 CG 17.29 -0.809 24.36 1.0 15.95 C 1660 CD1 18.249 -0.007 23.454 1.0 16.26 C 1661 CD2 18.159 -1.518 25.412 1.0 14.59 C 1662 H 14.202 -1.305 25.094 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 89 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 90 insertionCode : DSSP secStruct.: H Atoms : 1663 N 13.638 1.225 26.541 1.0 12.31 N 1664 CA 12.783 2.269 27.129 1.0 13.75 C 1665 C 12.635 2.081 28.643 1.0 15.43 C 1666 O 12.647 3.072 29.403 1.0 11.28 O 1667 CB 11.364 2.259 26.533 1.0 12.64 C 1668 CG 11.368 2.696 25.051 1.0 15.11 C 1669 CD1 9.951 2.509 24.467 1.0 14.82 C 1670 CD2 11.872 4.148 24.931 1.0 11.53 C 1671 H 13.29 0.683 25.804 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 90 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 91 insertionCode : DSSP secStruct.: T Atoms : 1672 N 12.453 0.829 29.089 1.0 12.94 N 1673 CA 12.313 0.58 30.527 1.0 12.93 C 1674 C 13.6 1.04 31.205 1.0 16.01 C 1675 O 13.592 1.693 32.241 1.0 13.13 O 1676 CB 12.118 -0.913 30.775 1.0 12.77 C 1677 OG1 13.203 -1.599 30.117 1.0 14.65 O 1678 CG2 10.77 -1.407 30.282 1.0 5.98 C 1679 H 12.394 0.056 28.483 1.0 0.0 H 1680 HG1 14.027 -1.45 30.587 1.0 0.0 H groupName : GLN oneLetterCode : Q seq. index : 91 numAtoms : 12 numBonds : 11 chemCompType : L-PEPTIDE LINKING groupId : 92 insertionCode : DSSP secStruct.: T Atoms : 1681 N 14.748 0.736 30.6 1.0 12.73 N 1682 CA 15.997 1.128 31.242 1.0 15.21 C 1683 C 16.115 2.613 31.473 1.0 16.25 C 1684 O 16.791 3.016 32.417 1.0 16.49 O 1685 CB 17.171 0.634 30.407 1.0 12.8 C 1686 CG 17.22 -0.859 30.61 1.0 14.34 C 1687 CD 18.437 -1.329 29.877 1.0 20.1 C 1688 OE1 19.545 -0.831 30.042 1.0 22.2 O 1689 NE2 18.262 -2.264 28.965 1.0 23.82 N 1690 H 14.749 0.35 29.695 1.0 0.0 H 1691 HE21 19.032 -2.605 28.469 1.0 0.0 H 1692 HE22 17.369 -2.631 28.771 1.0 0.0 H groupName : ILE oneLetterCode : I seq. index : 92 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 93 insertionCode : DSSP secStruct.: T Atoms : 1693 N 15.514 3.453 30.616 1.0 14.96 N 1694 CA 15.67 4.884 30.894 1.0 13.75 C 1695 C 14.504 5.436 31.718 1.0 15.05 C 1696 O 14.403 6.644 31.899 1.0 16.18 O 1697 CB 15.854 5.631 29.537 1.0 17.3 C 1698 CG1 14.525 5.641 28.741 1.0 15.19 C 1699 CG2 17.064 4.976 28.774 1.0 14.1 C 1700 CD1 14.582 6.499 27.497 1.0 16.85 C 1701 H 15.006 3.135 29.845 1.0 0.0 H groupName : GLY oneLetterCode : G seq. index : 93 numAtoms : 5 numBonds : 4 chemCompType : PEPTIDE LINKING groupId : 94 insertionCode : DSSP secStruct.: T Atoms : 1702 N 13.628 4.579 32.261 1.0 13.53 N 1703 CA 12.46 4.962 33.098 1.0 15.02 C 1704 C 11.372 5.692 32.34 1.0 16.9 C 1705 O 10.64 6.528 32.876 1.0 18.77 O 1706 H 13.782 3.621 32.131 1.0 0.0 H groupName : CYS oneLetterCode : C seq. index : 94 numAtoms : 7 numBonds : 6 chemCompType : L-PEPTIDE LINKING groupId : 95 insertionCode : DSSP secStruct.: C Atoms : 1707 N 11.234 5.347 31.061 1.0 16.01 N 1708 CA 10.246 5.98 30.194 1.0 14.43 C 1709 C 8.852 5.486 30.488 1.0 14.81 C 1710 O 8.681 4.262 30.605 1.0 18.54 O 1711 CB 10.685 5.701 28.711 1.0 12.18 C 1712 SG 9.542 6.489 27.562 1.0 22.23 S 1713 H 11.8 4.635 30.698 1.0 0.0 H groupName : THR oneLetterCode : T seq. index : 95 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 96 insertionCode : DSSP secStruct.: E Atoms : 1714 N 7.878 6.367 30.747 1.0 13.23 N 1715 CA 6.477 5.975 30.985 1.0 12.41 C 1716 C 5.487 6.643 29.991 1.0 13.87 C 1717 O 5.769 7.694 29.4 1.0 14.15 O 1718 CB 6.03 6.384 32.408 1.0 11.59 C 1719 OG1 6.402 7.755 32.586 1.0 10.75 O 1720 CG2 6.673 5.528 33.513 1.0 12.57 C 1721 H 8.085 7.313 30.721 1.0 0.0 H 1722 HG1 7.345 7.782 32.359 1.0 0.0 H groupName : LEU oneLetterCode : L seq. index : 96 numAtoms : 9 numBonds : 8 chemCompType : L-PEPTIDE LINKING groupId : 97 insertionCode : DSSP secStruct.: E Atoms : 1723 N 4.319 6.048 29.764 1.0 13.77 N 1724 CA 3.27 6.643 28.932 1.0 15.58 C 1725 C 2.393 7.297 29.991 1.0 16.6 C 1726 O 2.07 6.63 30.985 1.0 15.24 O 1727 CB 2.366 5.622 28.197 1.0 16.36 C 1728 CG 2.985 5.048 26.943 1.0 16.71 C 1729 CD1 2.274 3.754 26.497 1.0 14.67 C 1730 CD2 2.919 6.147 25.896 1.0 17.05 C 1731 H 4.126 5.197 30.214 1.0 0.0 H groupName : ASN oneLetterCode : N seq. index : 97 numAtoms : 11 numBonds : 10 chemCompType : L-PEPTIDE LINKING groupId : 98 insertionCode : DSSP secStruct.: E Atoms : 1732 N 1.992 8.565 29.844 1.0 16.43 N 1733 CA 1.126 9.212 30.862 1.0 18.15 C 1734 C -0.026 9.927 30.193 1.0 17.03 C 1735 O 0.148 10.545 29.132 1.0 15.81 O 1736 CB 1.869 10.262 31.681 1.0 17.8 C 1737 CG 3.061 9.622 32.345 1.0 21.51 C 1738 OD1 3.037 9.401 33.536 1.0 26.62 O 1739 ND2 4.11 9.184 31.665 1.0 20.18 N 1740 H 2.212 9.055 29.02 1.0 0.0 H 1741 HD21 4.84 8.782 32.174 1.0 0.0 H 1742 HD22 4.169 9.259 30.698 1.0 0.0 H groupName : PHE oneLetterCode : F seq. index : 98 numAtoms : 13 numBonds : 13 chemCompType : L-PEPTIDE LINKING groupId : 99 insertionCode : DSSP secStruct.: C Atoms : 1743 N -1.192 9.761 30.783 1.0 15.56 N 1744 CA -2.465 10.36 30.379 1.0 19.91 C 1745 C -3.371 10.325 31.633 1.0 27.07 C 1746 O -4.561 10.648 31.554 1.0 28.83 O 1747 CB -3.127 9.737 29.134 1.0 19.45 C 1748 CG -3.588 8.349 29.234 1.0 19.57 C 1749 CD1 -2.712 7.298 29.049 1.0 21.98 C 1750 CD2 -4.917 8.079 29.474 1.0 22.1 C 1751 CE1 -3.182 5.994 29.073 1.0 20.57 C 1752 CE2 -5.395 6.773 29.498 1.0 21.46 C 1753 CZ -4.528 5.721 29.281 1.0 23.91 C 1754 OXT -2.901 9.961 32.708 1.0 25.17 O 1755 H -1.229 9.223 31.599 1.0 0.0 H chainName: A, chainId: C, groups: 1 entity type : non-polymer entity description : 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE entity sequence : groupName : 1UN oneLetterCode : ? seq. index : -1 numAtoms : 44 numBonds : 47 chemCompType : NON-POLYMER groupId : 201 insertionCode : DSSP secStruct.: C Atoms : 1756 C1 2.645 -4.153 16.315 1.0 24.55 C 1757 C2 3.461 -5.453 16.593 1.0 20.71 C 1758 C3 2.685 -6.686 16.166 1.0 19.44 C 1759 C4 2.272 -6.548 14.711 1.0 21.07 C 1760 C5 1.434 -5.277 14.506 1.0 24.78 C 1761 C6 2.293 -4.012 14.826 1.0 20.62 C 1762 N7 4.738 -2.846 16.041 1.0 21.3 N 1763 C8 5.578 -4.031 16.322 1.0 20.47 C 1764 C9 4.828 -5.323 15.889 1.0 21.72 C 1765 C10 3.483 -2.959 16.821 1.0 23.23 C 1766 C11 6.848 -3.955 15.521 1.0 17.31 C 1767 N12 7.886 -4.465 16.233 1.0 14.35 N 1768 C13 9.289 -4.534 15.76 1.0 14.28 C 1769 C14 9.834 -3.158 15.42 1.0 12.88 C 1770 C15 9.334 -5.409 14.47 1.0 13.75 C 1771 C16 10.121 -5.118 16.937 1.0 11.47 C 1772 O17 6.83 -3.538 14.345 1.0 12.42 O 1773 C18 5.338 -1.596 16.518 1.0 22.63 C 1774 C19 4.82 -0.446 15.641 1.0 19.98 C 1775 C20 5.512 -0.302 14.283 1.0 16.51 C 1776 O21 5.032 0.729 16.433 1.0 18.38 O 1777 N22 4.758 0.743 13.606 1.0 14.95 N 1778 C23 6.932 0.183 14.31 1.0 19.24 C 1779 C24 3.879 0.393 12.645 1.0 18.85 C 1780 O25 3.71 -0.787 12.306 1.0 8.39 O 1781 C29 3.198 1.488 11.992 1.0 18.43 C 1782 C30 3.939 2.596 11.522 1.0 21.44 C 1783 C31 3.324 3.687 10.918 1.0 15.28 C 1784 C32 1.951 3.659 10.753 1.0 20.01 C 1785 C33 1.206 2.57 11.229 1.0 22.21 C 1786 C34 1.806 1.46 11.829 1.0 20.56 C 1787 O38 -0.164 2.619 11.201 1.0 25.11 O 1788 C39 0.935 0.343 12.334 1.0 15.59 C 1789 S74 7.747 -0.242 12.758 1.0 24.64 S 1790 C77 7.704 1.203 11.82 1.0 23.51 C 1791 C78 7.968 1.062 10.464 1.0 23.21 C 1792 C79 7.972 2.204 9.686 1.0 24.6 C 1793 C80 7.714 3.451 10.264 1.0 26.95 C 1794 C81 7.443 3.58 11.63 1.0 26.67 C 1795 C82 7.436 2.428 12.412 1.0 24.28 C 1796 HNC 7.72 -4.933 17.075 1.0 0.0 H 1797 HOL 5.974 0.772 16.537 1.0 0.0 H 1798 HNM 4.879 1.681 13.867 1.0 0.0 H 1799 HO -0.438 3.374 10.694 1.0 0.0 H chainName: A, chainId: D, groups: 29 entity type : water entity description : water entity sequence : groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 303 insertionCode : DSSP secStruct.: C Atoms : 1800 O 5.234 -3.131 11.969 1.0 14.96 O 1801 H1 5.477 -3.671 11.219 1.0 0.0 H 1802 H2 5.334 -3.683 12.752 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 304 insertionCode : DSSP secStruct.: C Atoms : 1803 O 5.076 7.422 15.567 1.0 13.12 O 1804 H1 5.772 7.838 15.063 1.0 0.0 H 1805 H2 4.339 7.402 14.954 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 307 insertionCode : DSSP secStruct.: C Atoms : 1806 O 5.335 5.935 13.125 1.0 16.03 O 1807 H1 4.568 5.581 13.584 1.0 0.0 H 1808 H2 6.014 5.319 13.421 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 311 insertionCode : DSSP secStruct.: C Atoms : 1809 O -13.46 13.885 15.757 1.0 16.1 O 1810 H1 -13.16 13.018 15.459 1.0 0.0 H 1811 H2 -13.885 14.273 14.99 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 312 insertionCode : DSSP secStruct.: C Atoms : 1812 O 0.734 13.895 22.914 1.0 23.51 O 1813 H1 1.001 13.11 23.425 1.0 0.0 H 1814 H2 -0.196 13.972 23.163 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 313 insertionCode : DSSP secStruct.: C Atoms : 1815 O -8.231 10.258 13.646 1.0 19.89 O 1816 H1 -8.251 9.544 13.012 1.0 0.0 H 1817 H2 -8.321 11.067 13.132 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 315 insertionCode : DSSP secStruct.: C Atoms : 1818 O 7.441 -5.872 18.759 1.0 21.55 O 1819 H1 6.892 -6.131 19.523 1.0 0.0 H 1820 H2 6.999 -5.075 18.456 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 321 insertionCode : DSSP secStruct.: C Atoms : 1821 O -6.267 5.402 12.208 1.0 21.29 O 1822 H1 -6.924 6.002 12.57 1.0 0.0 H 1823 H2 -5.674 5.955 11.702 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 325 insertionCode : DSSP secStruct.: C Atoms : 1824 O -8.302 -9.541 12.085 1.0 22.9 O 1825 H1 -7.684 -9.721 12.818 1.0 0.0 H 1826 H2 -7.996 -8.69 11.737 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 326 insertionCode : DSSP secStruct.: C Atoms : 1827 O 2.448 0.339 34.685 1.0 30.94 O 1828 H1 1.879 0.067 33.938 1.0 0.0 H 1829 H2 3.144 -0.351 34.731 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 330 insertionCode : DSSP secStruct.: C Atoms : 1830 O -6.663 12.558 15.554 1.0 32.93 O 1831 H1 -6.269 13.436 15.5 1.0 0.0 H 1832 H2 -6.115 12.119 16.213 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 334 insertionCode : DSSP secStruct.: C Atoms : 1833 O -5.088 -7.234 20.927 1.0 32.43 O 1834 H1 -5.495 -6.48 21.366 1.0 0.0 H 1835 H2 -5.485 -8.0 21.35 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 335 insertionCode : DSSP secStruct.: C Atoms : 1836 O 10.51 -3.652 6.379 1.0 30.94 O 1837 H1 10.503 -4.295 5.665 1.0 0.0 H 1838 H2 9.642 -3.254 6.327 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 336 insertionCode : DSSP secStruct.: C Atoms : 1839 O 5.106 -2.663 32.895 1.0 32.3 O 1840 H1 5.296 -2.428 33.809 1.0 0.0 H 1841 H2 5.047 -3.62 32.898 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 406 insertionCode : DSSP secStruct.: C Atoms : 1842 O -3.785 -7.271 3.146 1.0 33.45 O 1843 H1 -4.416 -7.991 3.04 1.0 0.0 H 1844 H2 -2.952 -7.691 2.903 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 407 insertionCode : DSSP secStruct.: C Atoms : 1845 O 2.786 -1.85 30.195 1.0 20.63 O 1846 H1 1.918 -2.164 30.425 1.0 0.0 H 1847 H2 3.02 -1.184 30.842 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 410 insertionCode : DSSP secStruct.: C Atoms : 1848 O -6.137 -10.542 12.92 1.0 28.7 O 1849 H1 -6.502 -11.051 13.65 1.0 0.0 H 1850 H2 -6.369 -11.056 12.143 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 411 insertionCode : DSSP secStruct.: C Atoms : 1851 O -3.924 3.708 0.732 1.0 31.92 O 1852 H1 -3.064 3.678 1.165 1.0 0.0 H 1853 H2 -3.808 4.346 0.023 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 414 insertionCode : DSSP secStruct.: C Atoms : 1854 O -12.05 10.458 11.398 1.0 33.41 O 1855 H1 -11.858 9.74 12.006 1.0 0.0 H 1856 H2 -11.341 10.367 10.749 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 421 insertionCode : DSSP secStruct.: C Atoms : 1857 O -16.137 6.118 7.536 1.0 30.84 O 1858 H1 -16.317 5.558 6.773 1.0 0.0 H 1859 H2 -15.65 6.858 7.167 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 423 insertionCode : DSSP secStruct.: C Atoms : 1860 O -17.91 3.119 18.722 1.0 36.88 O 1861 H1 -17.74 2.751 19.606 1.0 0.0 H 1862 H2 -17.275 3.852 18.633 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 425 insertionCode : DSSP secStruct.: C Atoms : 1863 O -17.593 -7.157 24.615 1.0 33.68 O 1864 H1 -18.081 -7.444 23.838 1.0 0.0 H 1865 H2 -16.676 -7.151 24.323 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 426 insertionCode : DSSP secStruct.: C Atoms : 1866 O -13.937 6.193 5.218 1.0 37.58 O 1867 H1 -14.212 5.616 4.499 1.0 0.0 H 1868 H2 -14.028 7.073 4.853 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 432 insertionCode : DSSP secStruct.: C Atoms : 1869 O 8.036 14.513 31.996 1.0 37.94 O 1870 H1 8.934 14.612 32.303 1.0 0.0 H 1871 H2 8.091 13.979 31.203 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 433 insertionCode : DSSP secStruct.: C Atoms : 1872 O 3.55 -8.127 27.967 1.0 40.21 O 1873 H1 2.6 -8.057 27.825 1.0 0.0 H 1874 H2 3.726 -9.067 27.881 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 507 insertionCode : DSSP secStruct.: C Atoms : 1875 O -9.63 -8.165 22.433 1.0 30.93 O 1876 H1 -10.412 -7.697 22.722 1.0 0.0 H 1877 H2 -8.931 -7.532 22.344 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 508 insertionCode : DSSP secStruct.: C Atoms : 1878 O -12.721 2.567 28.312 1.0 40.8 O 1879 H1 -12.21 1.897 27.844 1.0 0.0 H 1880 H2 -13.047 2.096 29.08 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 510 insertionCode : DSSP secStruct.: C Atoms : 1881 O 4.357 3.347 7.491 1.0 42.96 O 1882 H1 4.936 3.294 6.739 1.0 0.0 H 1883 H2 4.345 4.273 7.729 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 515 insertionCode : DSSP secStruct.: C Atoms : 1884 O -17.48 3.298 22.163 1.0 43.31 O 1885 H1 -17.918 4.147 22.05 1.0 0.0 H 1886 H2 -16.569 3.517 21.92 1.0 0.0 H chainName: B, chainId: E, groups: 22 entity type : water entity description : water entity sequence : groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 301 insertionCode : DSSP secStruct.: C Atoms : 1887 O 16.009 -5.887 20.978 1.0 12.65 O 1888 H1 16.305 -6.171 21.842 1.0 0.0 H 1889 H2 15.252 -6.444 20.783 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 302 insertionCode : DSSP secStruct.: C Atoms : 1890 O 5.18 -3.368 23.26 1.0 12.71 O 1891 H1 4.263 -3.195 23.451 1.0 0.0 H 1892 H2 5.261 -4.316 23.154 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 305 insertionCode : DSSP secStruct.: C Atoms : 1893 O 17.658 -6.282 26.168 1.0 12.37 O 1894 H1 17.41 -5.383 25.976 1.0 0.0 H 1895 H2 17.87 -6.73 25.353 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 308 insertionCode : DSSP secStruct.: C Atoms : 1896 O 9.115 1.842 32.02 1.0 13.2 O 1897 H1 10.044 1.59 32.163 1.0 0.0 H 1898 H2 9.201 2.644 31.48 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 309 insertionCode : DSSP secStruct.: C Atoms : 1899 O 10.894 1.946 33.84 1.0 24.09 O 1900 H1 10.978 1.649 34.76 1.0 0.0 H 1901 H2 10.008 2.325 33.811 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 314 insertionCode : DSSP secStruct.: C Atoms : 1902 O 18.661 -0.182 7.011 1.0 21.7 O 1903 H1 19.469 -0.658 6.847 1.0 0.0 H 1904 H2 18.155 -0.695 7.639 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 318 insertionCode : DSSP secStruct.: C Atoms : 1905 O 0.434 13.176 29.697 1.0 22.97 O 1906 H1 -0.256 12.489 29.719 1.0 0.0 H 1907 H2 0.008 13.928 30.121 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 319 insertionCode : DSSP secStruct.: C Atoms : 1908 O 21.935 -8.04 25.66 1.0 27.53 O 1909 H1 22.142 -8.092 26.595 1.0 0.0 H 1910 H2 21.768 -7.104 25.535 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 329 insertionCode : DSSP secStruct.: C Atoms : 1911 O 22.557 6.709 32.339 1.0 28.47 O 1912 H1 23.165 6.802 33.095 1.0 0.0 H 1913 H2 22.712 7.548 31.881 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 338 insertionCode : DSSP secStruct.: C Atoms : 1914 O 19.466 4.87 32.347 1.0 28.52 O 1915 H1 19.733 4.288 31.625 1.0 0.0 H 1916 H2 20.212 5.463 32.458 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 343 insertionCode : DSSP secStruct.: C Atoms : 1917 O 8.74 8.659 33.794 1.0 36.92 O 1918 H1 9.121 7.883 33.371 1.0 0.0 H 1919 H2 7.793 8.595 33.695 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 403 insertionCode : DSSP secStruct.: C Atoms : 1920 O 15.698 6.339 11.861 1.0 27.65 O 1921 H1 16.337 5.896 11.293 1.0 0.0 H 1922 H2 15.022 6.629 11.241 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 408 insertionCode : DSSP secStruct.: C Atoms : 1923 O 10.371 8.965 10.394 1.0 32.85 O 1924 H1 11.21 8.542 10.207 1.0 0.0 H 1925 H2 10.612 9.795 10.809 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 413 insertionCode : DSSP secStruct.: C Atoms : 1926 O 4.831 15.996 18.911 1.0 29.15 O 1927 H1 5.238 15.243 19.378 1.0 0.0 H 1928 H2 4.975 16.752 19.505 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 415 insertionCode : DSSP secStruct.: C Atoms : 1929 O 10.684 -5.888 25.636 1.0 34.62 O 1930 H1 10.33 -6.749 25.428 1.0 0.0 H 1931 H2 10.432 -5.73 26.544 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 416 insertionCode : DSSP secStruct.: C Atoms : 1932 O 26.437 -3.352 7.284 1.0 37.62 O 1933 H1 25.538 -3.47 6.96 1.0 0.0 H 1934 H2 26.816 -2.771 6.618 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 422 insertionCode : DSSP secStruct.: C Atoms : 1935 O 5.02 -5.617 20.608 1.0 44.41 O 1936 H1 4.539 -4.932 20.113 1.0 0.0 H 1937 H2 4.402 -6.355 20.632 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 424 insertionCode : DSSP secStruct.: C Atoms : 1938 O 32.947 5.837 16.574 1.0 31.83 O 1939 H1 32.01 5.977 16.773 1.0 0.0 H 1940 H2 32.971 4.88 16.469 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 431 insertionCode : DSSP secStruct.: C Atoms : 1941 O 27.566 3.246 22.319 1.0 39.5 O 1942 H1 26.791 2.733 22.603 1.0 0.0 H 1943 H2 28.302 2.719 22.648 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 506 insertionCode : DSSP secStruct.: C Atoms : 1944 O 19.627 8.479 11.626 1.0 36.28 O 1945 H1 19.809 9.389 11.876 1.0 0.0 H 1946 H2 19.977 8.426 10.733 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 513 insertionCode : DSSP secStruct.: C Atoms : 1947 O -0.2 -8.907 8.539 1.0 39.96 O 1948 H1 -0.387 -8.22 9.201 1.0 0.0 H 1949 H2 0.733 -8.71 8.374 1.0 0.0 H groupName : HOH oneLetterCode : ? seq. index : -1 numAtoms : 3 numBonds : 2 chemCompType : NON-POLYMER groupId : 514 insertionCode : DSSP secStruct.: C Atoms : 1950 O 23.93 -12.388 19.893 1.0 40.53 O 1951 H1 24.054 -13.254 20.28 1.0 0.0 H 1952 H2 23.81 -12.553 18.956 1.0 0.0 H
traverseStructureHierarchy.print_crystallographic_data(structure)
*** CRYSTALLOGRAPHIC DATA *** Space group : P 21 21 21 Unit cell dimensions : [52.04, 59.38, 61.67, 90.00, 90.00, 90.00]
In this case, the asymmetric unit (content of MMTF structure) corresponds to the biological assembly. The transformation matrix in this csae is the Unit matrix.
traverseStructureHierarchy.print_bioassembly_data(structure)
*** BIOASSEMBLY DATA *** Number bioassemblies: 1 bioassembly: 1 Number transformations: 1 transformation: 0 chains: (0, 1, 2, 3, 4) rotTransMatrix: (1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 0.0, 1.0)
spark.stop()