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From https://www.rcsb.org/structure/3i40 HEADER HORMONE 01-JUL-09 3I40 TITLE HUMAN INSULIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: INSULIN A CHAIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: INSULIN B CHAIN; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 MOL_ID: 2; SOURCE 8 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 9 ORGANISM_COMMON: HUMAN; SOURCE 10 ORGANISM_TAXID: 9606; SOURCE 11 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 12 EXPRESSION_SYSTEM_TAXID: 562 KEYWDS INSULIN, CARBOHYDRATE METABOLISM, CLEAVAGE ON PAIR OF BASIC RESIDUES, KEYWDS 2 DIABETES MELLITUS, DISEASE MUTATION, DISULFIDE BOND, GLUCOSE KEYWDS 3 METABOLISM, HORMONE, SECRETED EXPDTA X-RAY DIFFRACTION AUTHOR V.I.TIMOFEEV,V.V.BEZUGLOV,K.A.MIROSHNIKOV,R.N.CHUPROV-NETOCHIN, AUTHOR 2 I.P.KURANOVA REVDAT 3 01-NOV-23 3I40 1 REMARK REVDAT 2 05-MAY-10 3I40 1 JRNL REVDAT 1 05-JAN-10 3I40 0 JRNL AUTH V.I.TIMOFEEV,R.N.CHUPROV-NETOCHIN,V.R.SAMIGINA,V.V.BEZUGLOV, JRNL AUTH 2 K.A.MIROSHNIKOV,I.P.KURANOVA JRNL TITL X-RAY INVESTIGATION OF GENE-ENGINEERED HUMAN INSULIN JRNL TITL 2 CRYSTALLIZED FROM A SOLUTION CONTAINING POLYSIALIC ACID. JRNL REF ACTA CRYSTALLOGR.,SECT.F V. 66 259 2010 JRNL REFN ESSN 1744-3091 JRNL PMID 20208155 JRNL DOI 10.1107/S1744309110000461 REMARK 2 REMARK 2 RESOLUTION. 1.85 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.85 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 31.53 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.1 REMARK 3 NUMBER OF REFLECTIONS : 6640 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.202 REMARK 3 R VALUE (WORKING SET) : 0.200 REMARK 3 FREE R VALUE : 0.228 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.760 REMARK 3 FREE R VALUE TEST SET COUNT : 316 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 31.5295 - 2.3309 1.00 3219 154 0.1910 0.2145 REMARK 3 2 2.3309 - 1.8501 0.99 3105 162 0.2301 0.2627 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.35 REMARK 3 B_SOL : 47.05 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.240 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 24.930 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 24.04 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 30.30 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.005 423 REMARK 3 ANGLE : 0.760 569 REMARK 3 CHIRALITY : 0.068 62 REMARK 3 PLANARITY : 0.002 73 REMARK 3 DIHEDRAL : 17.205 141 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : NULL REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3I40 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 06-JUL-09. REMARK 100 THE DEPOSITION ID IS D_1000053935. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 10-MAR-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : ROTATING ANODE REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : BRUKER AXS MICROSTAR REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MAR CCD 165 MM REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 6677 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.850 REMARK 200 RESOLUTION RANGE LOW (A) : 54.636 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: PDB ENTRY 2G4M REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 62.90 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.31 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: NULL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: I 21 3 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X+1/2,-Y,Z+1/2 REMARK 290 3555 -X,Y+1/2,-Z+1/2 REMARK 290 4555 X+1/2,-Y+1/2,-Z REMARK 290 5555 Z,X,Y REMARK 290 6555 Z+1/2,-X+1/2,-Y REMARK 290 7555 -Z+1/2,-X,Y+1/2 REMARK 290 8555 -Z,X+1/2,-Y+1/2 REMARK 290 9555 Y,Z,X REMARK 290 10555 -Y,Z+1/2,-X+1/2 REMARK 290 11555 Y+1/2,-Z+1/2,-X REMARK 290 12555 -Y+1/2,-Z,X+1/2 REMARK 290 13555 X+1/2,Y+1/2,Z+1/2 REMARK 290 14555 -X,-Y+1/2,Z REMARK 290 15555 -X+1/2,Y,-Z REMARK 290 16555 X,-Y,-Z+1/2 REMARK 290 17555 Z+1/2,X+1/2,Y+1/2 REMARK 290 18555 Z,-X,-Y+1/2 REMARK 290 19555 -Z,-X+1/2,Y REMARK 290 20555 -Z+1/2,X,-Y REMARK 290 21555 Y+1/2,Z+1/2,X+1/2 REMARK 290 22555 -Y+1/2,Z,-X REMARK 290 23555 Y,-Z,-X+1/2 REMARK 290 24555 -Y,-Z+1/2,X REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 38.61000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 38.61000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 38.61000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 38.61000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 5 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 5 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 6 0.000000 0.000000 1.000000 38.61000 REMARK 290 SMTRY2 6 -1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY3 6 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 7 0.000000 0.000000 -1.000000 38.61000 REMARK 290 SMTRY2 7 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 1.000000 0.000000 38.61000 REMARK 290 SMTRY1 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 8 1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY3 8 0.000000 -1.000000 0.000000 38.61000 REMARK 290 SMTRY1 9 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 9 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 9 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 10 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 10 0.000000 0.000000 1.000000 38.61000 REMARK 290 SMTRY3 10 -1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY1 11 0.000000 1.000000 0.000000 38.61000 REMARK 290 SMTRY2 11 0.000000 0.000000 -1.000000 38.61000 REMARK 290 SMTRY3 11 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 12 0.000000 -1.000000 0.000000 38.61000 REMARK 290 SMTRY2 12 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 12 1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY1 13 1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY2 13 0.000000 1.000000 0.000000 38.61000 REMARK 290 SMTRY3 13 0.000000 0.000000 1.000000 38.61000 REMARK 290 SMTRY1 14 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 14 0.000000 -1.000000 0.000000 38.61000 REMARK 290 SMTRY3 14 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 15 -1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY2 15 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 15 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 16 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 16 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 16 0.000000 0.000000 -1.000000 38.61000 REMARK 290 SMTRY1 17 0.000000 0.000000 1.000000 38.61000 REMARK 290 SMTRY2 17 1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY3 17 0.000000 1.000000 0.000000 38.61000 REMARK 290 SMTRY1 18 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY2 18 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 18 0.000000 -1.000000 0.000000 38.61000 REMARK 290 SMTRY1 19 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY2 19 -1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY3 19 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY1 20 0.000000 0.000000 -1.000000 38.61000 REMARK 290 SMTRY2 20 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 20 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY1 21 0.000000 1.000000 0.000000 38.61000 REMARK 290 SMTRY2 21 0.000000 0.000000 1.000000 38.61000 REMARK 290 SMTRY3 21 1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY1 22 0.000000 -1.000000 0.000000 38.61000 REMARK 290 SMTRY2 22 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY3 22 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY1 23 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 23 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY3 23 -1.000000 0.000000 0.000000 38.61000 REMARK 290 SMTRY1 24 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 24 0.000000 0.000000 -1.000000 38.61000 REMARK 290 SMTRY3 24 1.000000 0.000000 0.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1520 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 3380 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -14.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3I3Z RELATED DB: PDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE CONFLICT OF THE SEQUENCE MAY DUE TO ARTIFACT. DBREF 3I40 A 1 21 UNP P01308 INS_HUMAN 90 110 DBREF 3I40 B 1 30 UNP P01308 INS_HUMAN 25 54 SEQADV 3I40 ALA B 30 UNP P01308 THR 54 SEE REMARK 999 SEQRES 1 A 21 GLY ILE VAL GLU GLN CYS CYS THR SER ILE CYS SER LEU SEQRES 2 A 21 TYR GLN LEU GLU ASN TYR CYS ASN SEQRES 1 B 30 PHE VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU SEQRES 2 B 30 ALA LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE TYR SEQRES 3 B 30 THR PRO LYS ALA FORMUL 3 HOH *35(H2 O) HELIX 1 1 GLY A 1 CYS A 7 1 7 HELIX 2 2 SER A 12 ASN A 18 1 7 HELIX 3 3 GLY B 8 GLY B 20 1 13 HELIX 4 4 GLU B 21 GLY B 23 5 3 SSBOND 1 CYS A 6 CYS A 11 1555 1555 2.03 SSBOND 2 CYS A 7 CYS B 7 1555 1555 2.04 SSBOND 3 CYS A 20 CYS B 19 1555 1555 2.04 CRYST1 77.220 77.220 77.220 90.00 90.00 90.00 I 21 3 24 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.012950 0.000000 0.000000 0.00000 SCALE2 0.000000 0.012950 0.000000 0.00000 SCALE3 0.000000 0.000000 0.012950 0.00000 ATOM 1 N GLY A 1 -27.279 6.238 -12.314 1.00 45.01 N ATOM 2 CA GLY A 1 -26.249 6.028 -11.313 1.00 43.47 C ATOM 3 C GLY A 1 -25.582 4.677 -11.471 1.00 34.37 C ATOM 4 O GLY A 1 -25.731 4.023 -12.501 1.00 30.09 O ATOM 5 N ILE A 2 -24.853 4.248 -10.446 1.00 32.71 N ATOM 6 CA ILE A 2 -24.070 3.023 -10.550 1.00 22.60 C ATOM 7 C ILE A 2 -24.915 1.786 -10.840 1.00 23.32 C ATOM 8 O ILE A 2 -24.469 0.865 -11.529 1.00 26.36 O ATOM 9 CB ILE A 2 -23.208 2.791 -9.302 1.00 28.24 C ATOM 10 CG1 ILE A 2 -22.249 1.620 -9.538 1.00 25.03 C ATOM 11 CG2 ILE A 2 -24.090 2.579 -8.068 1.00 32.70 C ATOM 12 CD1 ILE A 2 -21.209 1.479 -8.457 1.00 30.60 C ATOM 13 N VAL A 3 -26.137 1.755 -10.324 1.00 27.13 N ATOM 14 CA VAL A 3 -26.993 0.599 -10.563 1.00 30.10 C ATOM 15 C VAL A 3 -27.324 0.471 -12.049 1.00 32.71 C ATOM 16 O VAL A 3 -27.258 -0.617 -12.621 1.00 28.83 O ATOM 17 CB VAL A 3 -28.284 0.657 -9.740 1.00 30.51 C ATOM 18 CG1 VAL A 3 -29.194 -0.497 -10.127 1.00 35.07 C ATOM 19 CG2 VAL A 3 -27.956 0.613 -8.242 1.00 27.53 C ATOM 20 N GLU A 4 -27.669 1.596 -12.667 1.00 34.97 N ATOM 21 CA GLU A 4 -28.001 1.627 -14.086 1.00 31.24 C ATOM 22 C GLU A 4 -26.797 1.224 -14.927 1.00 32.52 C ATOM 23 O GLU A 4 -26.933 0.517 -15.924 1.00 31.47 O ATOM 24 CB GLU A 4 -28.474 3.027 -14.485 1.00 38.19 C ATOM 25 CG GLU A 4 -29.829 3.420 -13.908 1.00 61.51 C ATOM 26 CD GLU A 4 -29.832 3.535 -12.387 1.00 66.16 C ATOM 27 OE1 GLU A 4 -28.868 4.094 -11.814 1.00 42.60 O ATOM 28 OE2 GLU A 4 -30.812 3.071 -11.762 1.00 67.86 O ATOM 29 N GLN A 5 -25.615 1.664 -14.508 1.00 28.29 N ATOM 30 CA GLN A 5 -24.393 1.410 -15.266 1.00 31.01 C ATOM 31 C GLN A 5 -23.776 0.028 -15.056 1.00 39.69 C ATOM 32 O GLN A 5 -23.149 -0.511 -15.967 1.00 26.39 O ATOM 33 CB GLN A 5 -23.349 2.492 -14.974 1.00 25.23 C ATOM 34 CG GLN A 5 -23.818 3.887 -15.346 1.00 38.13 C ATOM 35 CD GLN A 5 -24.535 3.921 -16.693 1.00 53.62 C ATOM 36 OE1 GLN A 5 -24.074 3.334 -17.674 1.00 38.85 O ATOM 37 NE2 GLN A 5 -25.671 4.609 -16.741 1.00 42.57 N ATOM 38 N CYS A 6 -23.940 -0.551 -13.868 1.00 22.46 N ATOM 39 CA CYS A 6 -23.214 -1.776 -13.549 1.00 20.37 C ATOM 40 C CYS A 6 -24.114 -2.963 -13.225 1.00 18.21 C ATOM 41 O CYS A 6 -23.677 -4.107 -13.293 1.00 21.83 O ATOM 42 CB CYS A 6 -22.235 -1.524 -12.396 1.00 22.32 C ATOM 43 SG CYS A 6 -20.756 -0.602 -12.893 1.00 27.82 S ATOM 44 N CYS A 7 -25.359 -2.685 -12.860 1.00 22.16 N ATOM 45 CA CYS A 7 -26.307 -3.744 -12.520 1.00 21.25 C ATOM 46 C CYS A 7 -27.245 -4.032 -13.690 1.00 31.44 C ATOM 47 O CYS A 7 -27.307 -5.155 -14.190 1.00 24.09 O ATOM 48 CB CYS A 7 -27.119 -3.351 -11.286 1.00 22.97 C ATOM 49 SG CYS A 7 -28.355 -4.584 -10.791 1.00 28.27 S ATOM 50 N THR A 8 -27.967 -3.001 -14.122 1.00 29.15 N ATOM 51 CA THR A 8 -28.901 -3.121 -15.236 1.00 29.59 C ATOM 52 C THR A 8 -28.147 -3.334 -16.542 1.00 34.52 C ATOM 53 O THR A 8 -28.647 -3.986 -17.454 1.00 38.61 O ATOM 54 CB THR A 8 -29.780 -1.868 -15.371 1.00 31.24 C ATOM 55 OG1 THR A 8 -30.023 -1.303 -14.080 1.00 41.12 O ATOM 56 CG2 THR A 8 -31.100 -2.218 -16.029 1.00 51.07 C ATOM 57 N SER A 9 -26.948 -2.769 -16.630 1.00 26.15 N ATOM 58 CA SER A 9 -26.064 -3.019 -17.765 1.00 21.41 C ATOM 59 C SER A 9 -24.699 -3.529 -17.309 1.00 32.36 C ATOM 60 O SER A 9 -24.419 -3.594 -16.111 1.00 29.40 O ATOM 61 CB SER A 9 -25.910 -1.765 -18.626 1.00 32.53 C ATOM 62 OG SER A 9 -25.465 -0.670 -17.851 1.00 47.07 O ATOM 63 N ILE A 10 -23.849 -3.891 -18.261 1.00 24.43 N ATOM 64 CA ILE A 10 -22.562 -4.492 -17.924 1.00 24.22 C ATOM 65 C ILE A 10 -21.591 -3.454 -17.367 1.00 30.49 C ATOM 66 O ILE A 10 -21.420 -2.380 -17.934 1.00 26.28 O ATOM 67 CB ILE A 10 -21.942 -5.216 -19.128 1.00 26.99 C ATOM 68 CG1 ILE A 10 -22.880 -6.328 -19.595 1.00 26.49 C ATOM 69 CG2 ILE A 10 -20.577 -5.790 -18.770 1.00 25.10 C ATOM 70 CD1 ILE A 10 -22.302 -7.179 -20.689 1.00 44.31 C ATOM 71 N CYS A 11 -20.972 -3.790 -16.240 1.00 28.14 N ATOM 72 CA CYS A 11 -20.088 -2.876 -15.534 1.00 25.92 C ATOM 73 C CYS A 11 -18.752 -2.779 -16.258 1.00 36.06 C ATOM 74 O CYS A 11 -18.491 -3.524 -17.204 1.00 27.25 O ATOM 75 CB CYS A 11 -19.867 -3.387 -14.106 1.00 23.76 C ATOM 76 SG CYS A 11 -19.406 -2.114 -12.908 1.00 28.09 S ATOM 77 N SER A 12 -17.902 -1.865 -15.807 1.00 25.78 N ATOM 78 CA SER A 12 -16.554 -1.767 -16.349 1.00 22.91 C ATOM 79 C SER A 12 -15.634 -1.220 -15.281 1.00 19.20 C ATOM 80 O SER A 12 -16.076 -0.508 -14.375 1.00 18.62 O ATOM 81 CB SER A 12 -16.530 -0.845 -17.559 1.00 24.50 C ATOM 82 OG SER A 12 -16.681 0.502 -17.157 1.00 24.75 O ATOM 83 N LEU A 13 -14.346 -1.528 -15.392 1.00 22.17 N ATOM 84 CA LEU A 13 -13.378 -1.013 -14.426 1.00 19.72 C ATOM 85 C LEU A 13 -13.412 0.508 -14.438 1.00 22.22 C ATOM 86 O LEU A 13 -13.329 1.158 -13.393 1.00 17.29 O ATOM 87 CB LEU A 13 -11.971 -1.517 -14.751 1.00 19.22 C ATOM 88 CG LEU A 13 -10.860 -0.998 -13.840 1.00 17.99 C ATOM 89 CD1 LEU A 13 -11.104 -1.386 -12.388 1.00 18.06 C ATOM 90 CD2 LEU A 13 -9.522 -1.530 -14.308 1.00 15.25 C ATOM 91 N TYR A 14 -13.550 1.075 -15.632 1.00 19.94 N ATOM 92 CA TYR A 14 -13.559 2.521 -15.774 1.00 22.72 C ATOM 93 C TYR A 14 -14.638 3.140 -14.893 1.00 22.64 C ATOM 94 O TYR A 14 -14.391 4.094 -14.152 1.00 25.33 O ATOM 95 CB ATYR A 14 -13.771 2.911 -17.239 0.50 27.81 C ATOM 96 CB BTYR A 14 -13.786 2.928 -17.233 0.50 27.85 C ATOM 97 CG ATYR A 14 -13.608 4.388 -17.494 0.50 28.31 C ATOM 98 CG BTYR A 14 -13.829 4.427 -17.427 0.50 28.20 C ATOM 99 CD1ATYR A 14 -12.442 4.893 -18.059 0.50 23.25 C ATOM 100 CD1BTYR A 14 -12.714 5.121 -17.879 0.50 25.75 C ATOM 101 CD2ATYR A 14 -14.614 5.282 -17.153 0.50 28.36 C ATOM 102 CD2BTYR A 14 -14.980 5.152 -17.138 0.50 27.68 C ATOM 103 CE1ATYR A 14 -12.289 6.252 -18.283 0.50 27.32 C ATOM 104 CE1BTYR A 14 -12.746 6.496 -18.047 0.50 27.49 C ATOM 105 CE2ATYR A 14 -14.472 6.636 -17.372 0.50 29.32 C ATOM 106 CE2BTYR A 14 -15.021 6.527 -17.300 0.50 28.26 C ATOM 107 CZ ATYR A 14 -13.311 7.117 -17.938 0.50 29.06 C ATOM 108 CZ BTYR A 14 -13.902 7.193 -17.757 0.50 29.57 C ATOM 109 OH ATYR A 14 -13.179 8.469 -18.153 0.50 33.01 O ATOM 110 OH BTYR A 14 -13.938 8.561 -17.922 0.50 32.79 O ATOM 111 N GLN A 15 -15.837 2.584 -14.969 1.00 21.27 N ATOM 112 CA GLN A 15 -16.962 3.129 -14.222 1.00 21.51 C ATOM 113 C GLN A 15 -16.837 2.882 -12.722 1.00 17.30 C ATOM 114 O GLN A 15 -17.121 3.764 -11.917 1.00 20.82 O ATOM 115 CB GLN A 15 -18.275 2.561 -14.758 1.00 25.25 C ATOM 116 CG GLN A 15 -18.527 2.905 -16.214 1.00 32.75 C ATOM 117 CD GLN A 15 -19.997 3.039 -16.527 1.00 55.05 C ATOM 118 OE1 GLN A 15 -20.680 3.914 -15.987 1.00 53.01 O ATOM 119 NE2 GLN A 15 -20.497 2.177 -17.410 1.00 50.66 N ATOM 120 N LEU A 16 -16.399 1.687 -12.346 1.00 15.37 N ATOM 121 CA LEU A 16 -16.236 1.380 -10.930 1.00 17.02 C ATOM 122 C LEU A 16 -15.301 2.382 -10.273 1.00 16.55 C ATOM 123 O LEU A 16 -15.565 2.868 -9.172 1.00 19.70 O ATOM 124 CB LEU A 16 -15.703 -0.037 -10.742 1.00 24.64 C ATOM 125 CG LEU A 16 -16.709 -1.151 -11.013 1.00 24.23 C ATOM 126 CD1 LEU A 16 -16.007 -2.496 -11.058 1.00 21.90 C ATOM 127 CD2 LEU A 16 -17.786 -1.124 -9.936 1.00 18.48 C ATOM 128 N GLU A 17 -14.199 2.703 -10.950 1.00 17.86 N ATOM 129 CA GLU A 17 -13.219 3.608 -10.365 1.00 19.38 C ATOM 130 C GLU A 17 -13.763 5.026 -10.180 1.00 18.73 C ATOM 131 O GLU A 17 -13.259 5.782 -9.351 1.00 22.43 O ATOM 132 CB GLU A 17 -11.910 3.598 -11.155 1.00 20.40 C ATOM 133 CG GLU A 17 -11.090 2.343 -10.898 1.00 20.17 C ATOM 134 CD GLU A 17 -9.623 2.514 -11.240 1.00 22.14 C ATOM 135 OE1 GLU A 17 -9.301 3.347 -12.110 1.00 22.42 O ATOM 136 OE2 GLU A 17 -8.792 1.805 -10.640 1.00 27.73 O ATOM 137 N ASN A 18 -14.799 5.374 -10.932 1.00 20.29 N ATOM 138 CA ASN A 18 -15.480 6.657 -10.735 1.00 20.00 C ATOM 139 C ASN A 18 -16.080 6.766 -9.334 1.00 26.36 C ATOM 140 O ASN A 18 -16.469 7.849 -8.890 1.00 28.46 O ATOM 141 CB ASN A 18 -16.587 6.839 -11.774 1.00 21.66 C ATOM 142 CG ASN A 18 -16.061 7.344 -13.113 1.00 25.89 C ATOM 143 OD1 ASN A 18 -15.007 7.974 -13.180 1.00 32.32 O ATOM 144 ND2 ASN A 18 -16.802 7.070 -14.180 1.00 38.57 N ATOM 145 N TYR A 19 -16.163 5.640 -8.638 1.00 20.84 N ATOM 146 CA TYR A 19 -16.803 5.618 -7.327 1.00 18.56 C ATOM 147 C TYR A 19 -15.822 5.394 -6.180 1.00 23.20 C ATOM 148 O TYR A 19 -16.223 5.337 -5.018 1.00 27.54 O ATOM 149 CB TYR A 19 -17.945 4.599 -7.298 1.00 20.89 C ATOM 150 CG TYR A 19 -19.068 4.966 -8.236 1.00 21.62 C ATOM 151 CD1 TYR A 19 -19.115 4.453 -9.521 1.00 23.43 C ATOM 152 CD2 TYR A 19 -20.066 5.848 -7.844 1.00 26.68 C ATOM 153 CE1 TYR A 19 -20.126 4.796 -10.385 1.00 24.39 C ATOM 154 CE2 TYR A 19 -21.082 6.200 -8.708 1.00 31.02 C ATOM 155 CZ TYR A 19 -21.104 5.672 -9.979 1.00 28.36 C ATOM 156 OH TYR A 19 -22.114 6.009 -10.853 1.00 42.08 O ATOM 157 N CYS A 20 -14.534 5.281 -6.499 1.00 21.90 N ATOM 158 CA CYS A 20 -13.510 5.251 -5.459 1.00 19.66 C ATOM 159 C CYS A 20 -13.334 6.645 -4.882 1.00 28.69 C ATOM 160 O CYS A 20 -13.526 7.639 -5.585 1.00 30.53 O ATOM 161 CB CYS A 20 -12.169 4.783 -6.021 1.00 22.84 C ATOM 162 SG CYS A 20 -12.209 3.187 -6.829 1.00 22.45 S ATOM 163 N ASN A 21 -12.955 6.716 -3.609 1.00 26.51 N ATOM 164 CA ASN A 21 -12.630 7.993 -2.976 1.00 36.60 C ATOM 165 C ASN A 21 -11.279 8.511 -3.448 1.00 35.58 C ATOM 166 O ASN A 21 -10.515 7.790 -4.091 1.00 36.84 O ATOM 167 CB ASN A 21 -12.615 7.863 -1.450 1.00 34.89 C ATOM 168 CG ASN A 21 -13.978 7.548 -0.878 1.00 33.46 C ATOM 169 OD1 ASN A 21 -14.107 6.726 0.029 1.00 48.60 O ATOM 170 ND2 ASN A 21 -15.008 8.198 -1.408 1.00 39.53 N ATOM 171 OXT ASN A 21 -10.922 9.659 -3.189 1.00 58.00 O TER 172 ASN A 21 ATOM 173 N PHE B 1 -13.174 -9.740 -13.251 1.00 44.56 N ATOM 174 CA PHE B 1 -14.387 -9.892 -12.452 1.00 53.84 C ATOM 175 C PHE B 1 -15.310 -8.684 -12.590 1.00 44.51 C ATOM 176 O PHE B 1 -16.451 -8.715 -12.133 1.00 40.17 O ATOM 177 CB PHE B 1 -14.042 -10.126 -10.973 1.00 47.36 C ATOM 178 CG PHE B 1 -13.222 -9.024 -10.356 1.00 43.05 C ATOM 179 CD1 PHE B 1 -13.816 -8.050 -9.571 1.00 39.13 C ATOM 180 CD2 PHE B 1 -11.854 -8.964 -10.565 1.00 48.11 C ATOM 181 CE1 PHE B 1 -13.059 -7.037 -9.008 1.00 29.34 C ATOM 182 CE2 PHE B 1 -11.093 -7.959 -10.002 1.00 34.97 C ATOM 183 CZ PHE B 1 -11.696 -6.993 -9.224 1.00 36.24 C ATOM 184 N VAL B 2 -14.819 -7.623 -13.228 1.00 27.44 N ATOM 185 CA VAL B 2 -15.568 -6.367 -13.273 1.00 25.65 C ATOM 186 C VAL B 2 -16.402 -6.197 -14.541 1.00 30.55 C ATOM 187 O VAL B 2 -17.249 -5.306 -14.628 1.00 30.98 O ATOM 188 CB VAL B 2 -14.633 -5.163 -13.114 1.00 32.50 C ATOM 189 CG1 VAL B 2 -14.056 -5.139 -11.705 1.00 29.74 C ATOM 190 CG2 VAL B 2 -13.519 -5.227 -14.141 1.00 45.24 C ATOM 191 N ASN B 3 -16.158 -7.045 -15.528 1.00 28.57 N ATOM 192 CA ASN B 3 -16.844 -6.904 -16.806 1.00 31.00 C ATOM 193 C ASN B 3 -18.072 -7.800 -16.928 1.00 29.49 C ATOM 194 O ASN B 3 -18.115 -8.720 -17.743 1.00 28.57 O ATOM 195 CB ASN B 3 -15.854 -7.122 -17.946 1.00 31.67 C ATOM 196 CG ASN B 3 -14.703 -6.139 -17.888 1.00 35.45 C ATOM 197 OD1 ASN B 3 -13.561 -6.507 -17.600 1.00 38.37 O ATOM 198 ND2 ASN B 3 -15.009 -4.871 -18.113 1.00 23.34 N ATOM 199 N GLN B 4 -19.073 -7.514 -16.099 1.00 31.90 N ATOM 200 CA GLN B 4 -20.313 -8.287 -16.082 1.00 28.96 C ATOM 201 C GLN B 4 -21.397 -7.521 -15.328 1.00 23.12 C ATOM 202 O GLN B 4 -21.154 -6.432 -14.812 1.00 26.67 O ATOM 203 CB GLN B 4 -20.079 -9.648 -15.425 1.00 33.50 C ATOM 204 CG GLN B 4 -19.608 -9.556 -13.987 1.00 31.03 C ATOM 205 CD GLN B 4 -19.344 -10.918 -13.379 1.00 54.72 C ATOM 206 OE1 GLN B 4 -20.210 -11.794 -13.390 1.00 51.79 O ATOM 207 NE2 GLN B 4 -18.144 -11.105 -12.840 1.00 41.70 N ATOM 208 N HIS B 5 -22.599 -8.080 -15.281 1.00 25.17 N ATOM 209 CA HIS B 5 -23.666 -7.471 -14.503 1.00 26.87 C ATOM 210 C HIS B 5 -23.358 -7.685 -13.035 1.00 26.33 C ATOM 211 O HIS B 5 -23.193 -8.822 -12.595 1.00 25.34 O ATOM 212 CB HIS B 5 -25.013 -8.109 -14.834 1.00 24.65 C ATOM 213 CG HIS B 5 -25.462 -7.871 -16.239 1.00 27.43 C ATOM 214 ND1 HIS B 5 -26.235 -6.787 -16.598 1.00 29.87 N ATOM 215 CD2 HIS B 5 -25.241 -8.570 -17.377 1.00 27.84 C ATOM 216 CE1 HIS B 5 -26.478 -6.833 -17.896 1.00 24.52 C ATOM 217 NE2 HIS B 5 -25.885 -7.905 -18.393 1.00 35.03 N ATOM 218 N LEU B 6 -23.267 -6.592 -12.287 1.00 22.69 N ATOM 219 CA LEU B 6 -22.974 -6.660 -10.862 1.00 21.06 C ATOM 220 C LEU B 6 -24.052 -5.932 -10.079 1.00 21.50 C ATOM 221 O LEU B 6 -24.197 -4.715 -10.194 1.00 22.66 O ATOM 222 CB LEU B 6 -21.612 -6.034 -10.568 1.00 20.56 C ATOM 223 CG LEU B 6 -20.418 -6.665 -11.281 1.00 20.16 C ATOM 224 CD1 LEU B 6 -19.190 -5.786 -11.103 1.00 20.54 C ATOM 225 CD2 LEU B 6 -20.155 -8.064 -10.763 1.00 25.22 C ATOM 226 N CYS B 7 -24.800 -6.679 -9.273 1.00 20.58 N ATOM 227 CA CYS B 7 -25.899 -6.104 -8.513 1.00 22.46 C ATOM 228 C CYS B 7 -25.754 -6.421 -7.034 1.00 22.72 C ATOM 229 O CYS B 7 -25.231 -7.471 -6.665 1.00 21.90 O ATOM 230 CB CYS B 7 -27.236 -6.664 -9.009 1.00 28.16 C ATOM 231 SG CYS B 7 -27.554 -6.459 -10.788 1.00 29.45 S ATOM 232 N GLY B 8 -26.229 -5.514 -6.191 1.00 21.36 N ATOM 233 CA GLY B 8 -26.233 -5.745 -4.759 1.00 22.98 C ATOM 234 C GLY B 8 -24.859 -6.051 -4.209 1.00 20.91 C ATOM 235 O GLY B 8 -23.911 -5.316 -4.465 1.00 23.25 O ATOM 236 N SER B 9 -24.741 -7.136 -3.447 1.00 18.12 N ATOM 237 CA SER B 9 -23.484 -7.444 -2.778 1.00 15.90 C ATOM 238 C SER B 9 -22.360 -7.702 -3.780 1.00 18.45 C ATOM 239 O SER B 9 -21.183 -7.509 -3.473 1.00 17.21 O ATOM 240 CB SER B 9 -23.648 -8.663 -1.863 1.00 19.34 C ATOM 241 OG SER B 9 -23.919 -9.813 -2.638 1.00 20.35 O ATOM 242 N HIS B 10 -22.730 -8.151 -4.972 1.00 14.91 N ATOM 243 CA HIS B 10 -21.764 -8.403 -6.039 1.00 17.86 C ATOM 244 C HIS B 10 -21.093 -7.097 -6.470 1.00 18.59 C ATOM 245 O HIS B 10 -19.891 -7.055 -6.725 1.00 17.96 O ATOM 246 CB HIS B 10 -22.471 -9.047 -7.236 1.00 18.56 C ATOM 247 CG HIS B 10 -23.081 -10.384 -6.933 1.00 23.08 C ATOM 248 ND1 HIS B 10 -23.461 -11.269 -7.919 1.00 27.72 N ATOM 249 CD2 HIS B 10 -23.366 -10.990 -5.755 1.00 23.69 C ATOM 250 CE1 HIS B 10 -23.951 -12.364 -7.363 1.00 29.56 C ATOM 251 NE2 HIS B 10 -23.906 -12.220 -6.050 1.00 22.03 N ATOM 252 N LEU B 11 -21.886 -6.037 -6.550 1.00 16.34 N ATOM 253 CA LEU B 11 -21.398 -4.713 -6.938 1.00 16.50 C ATOM 254 C LEU B 11 -20.523 -4.120 -5.847 1.00 19.44 C ATOM 255 O LEU B 11 -19.446 -3.585 -6.105 1.00 17.25 O ATOM 256 CB LEU B 11 -22.588 -3.788 -7.211 1.00 16.97 C ATOM 257 CG LEU B 11 -22.268 -2.390 -7.735 1.00 22.79 C ATOM 258 CD1 LEU B 11 -21.211 -2.486 -8.812 1.00 17.51 C ATOM 259 CD2 LEU B 11 -23.529 -1.754 -8.277 1.00 22.41 C ATOM 260 N VAL B 12 -20.990 -4.218 -4.610 1.00 15.40 N ATOM 261 CA VAL B 12 -20.242 -3.690 -3.490 1.00 13.81 C ATOM 262 C VAL B 12 -18.902 -4.422 -3.332 1.00 15.23 C ATOM 263 O VAL B 12 -17.879 -3.825 -2.988 1.00 14.98 O ATOM 264 CB VAL B 12 -21.096 -3.776 -2.212 1.00 24.43 C ATOM 265 CG1 VAL B 12 -20.252 -3.609 -1.029 1.00 30.29 C ATOM 266 CG2 VAL B 12 -22.169 -2.694 -2.241 1.00 21.29 C ATOM 267 N GLU B 13 -18.912 -5.721 -3.589 1.00 14.50 N ATOM 268 CA GLU B 13 -17.695 -6.515 -3.515 1.00 14.19 C ATOM 269 C GLU B 13 -16.682 -6.056 -4.574 1.00 15.30 C ATOM 270 O GLU B 13 -15.481 -5.936 -4.304 1.00 16.00 O ATOM 271 CB GLU B 13 -18.046 -7.986 -3.712 1.00 22.91 C ATOM 272 CG GLU B 13 -16.884 -8.875 -4.073 1.00 31.68 C ATOM 273 CD GLU B 13 -17.296 -10.336 -4.139 1.00 35.29 C ATOM 274 OE1 GLU B 13 -17.726 -10.873 -3.092 1.00 24.65 O ATOM 275 OE2 GLU B 13 -17.204 -10.932 -5.236 1.00 35.79 O ATOM 276 N ALA B 14 -17.166 -5.811 -5.782 1.00 16.94 N ATOM 277 CA ALA B 14 -16.298 -5.308 -6.856 1.00 19.02 C ATOM 278 C ALA B 14 -15.701 -3.941 -6.523 1.00 17.95 C ATOM 279 O ALA B 14 -14.507 -3.704 -6.731 1.00 16.40 O ATOM 280 CB ALA B 14 -17.065 -5.240 -8.157 1.00 19.13 C ATOM 281 N LEU B 15 -16.536 -3.036 -6.021 1.00 15.53 N ATOM 282 CA LEU B 15 -16.066 -1.724 -5.592 1.00 13.58 C ATOM 283 C LEU B 15 -14.977 -1.846 -4.540 1.00 20.33 C ATOM 284 O LEU B 15 -13.957 -1.159 -4.594 1.00 17.96 O ATOM 285 CB LEU B 15 -17.228 -0.890 -5.054 1.00 17.56 C ATOM 286 CG LEU B 15 -18.132 -0.253 -6.108 1.00 19.95 C ATOM 287 CD1 LEU B 15 -19.434 0.217 -5.476 1.00 19.70 C ATOM 288 CD2 LEU B 15 -17.420 0.908 -6.806 1.00 19.43 C ATOM 289 N TYR B 16 -15.196 -2.733 -3.580 1.00 16.41 N ATOM 290 CA TYR B 16 -14.214 -2.982 -2.528 1.00 14.22 C ATOM 291 C TYR B 16 -12.884 -3.467 -3.093 1.00 18.76 C ATOM 292 O TYR B 16 -11.823 -2.978 -2.708 1.00 14.92 O ATOM 293 CB TYR B 16 -14.766 -4.015 -1.551 1.00 13.58 C ATOM 294 CG TYR B 16 -13.748 -4.582 -0.595 1.00 15.85 C ATOM 295 CD1 TYR B 16 -13.213 -3.811 0.431 1.00 19.91 C ATOM 296 CD2 TYR B 16 -13.338 -5.909 -0.707 1.00 14.31 C ATOM 297 CE1 TYR B 16 -12.290 -4.347 1.318 1.00 18.93 C ATOM 298 CE2 TYR B 16 -12.419 -6.445 0.163 1.00 16.89 C ATOM 299 CZ TYR B 16 -11.899 -5.665 1.173 1.00 19.03 C ATOM 300 OH TYR B 16 -10.991 -6.225 2.037 1.00 19.26 O ATOM 301 N LEU B 17 -12.941 -4.437 -4.002 1.00 17.26 N ATOM 302 CA LEU B 17 -11.725 -4.998 -4.583 1.00 17.15 C ATOM 303 C LEU B 17 -10.983 -3.979 -5.439 1.00 20.48 C ATOM 304 O LEU B 17 -9.751 -3.889 -5.407 1.00 20.37 O ATOM 305 CB LEU B 17 -12.060 -6.221 -5.428 1.00 16.44 C ATOM 306 CG LEU B 17 -12.491 -7.468 -4.651 1.00 17.44 C ATOM 307 CD1 LEU B 17 -12.867 -8.590 -5.593 1.00 22.58 C ATOM 308 CD2 LEU B 17 -11.383 -7.898 -3.717 1.00 22.13 C ATOM 309 N VAL B 18 -11.738 -3.226 -6.224 1.00 18.15 N ATOM 310 CA VAL B 18 -11.150 -2.270 -7.151 1.00 18.50 C ATOM 311 C VAL B 18 -10.557 -1.063 -6.431 1.00 22.53 C ATOM 312 O VAL B 18 -9.454 -0.628 -6.747 1.00 21.63 O ATOM 313 CB VAL B 18 -12.188 -1.824 -8.207 1.00 19.51 C ATOM 314 CG1 VAL B 18 -11.714 -0.594 -8.955 1.00 28.07 C ATOM 315 CG2 VAL B 18 -12.468 -2.973 -9.165 1.00 23.98 C ATOM 316 N CYS B 19 -11.268 -0.548 -5.433 1.00 19.45 N ATOM 317 CA CYS B 19 -10.874 0.709 -4.803 1.00 21.28 C ATOM 318 C CYS B 19 -9.819 0.588 -3.702 1.00 26.60 C ATOM 319 O CYS B 19 -9.167 1.576 -3.355 1.00 25.82 O ATOM 320 CB CYS B 19 -12.102 1.455 -4.285 1.00 20.90 C ATOM 321 SG CYS B 19 -13.231 1.932 -5.593 1.00 21.21 S ATOM 322 N GLY B 20 -9.653 -0.608 -3.150 1.00 25.20 N ATOM 323 CA GLY B 20 -8.606 -0.825 -2.167 1.00 33.63 C ATOM 324 C GLY B 20 -8.661 0.162 -1.014 1.00 39.29 C ATOM 325 O GLY B 20 -9.737 0.464 -0.501 1.00 27.87 O ATOM 326 N GLU B 21 -7.507 0.678 -0.599 1.00 30.38 N ATOM 327 CA GLU B 21 -7.474 1.534 0.591 1.00 34.13 C ATOM 328 C GLU B 21 -8.014 2.944 0.351 1.00 23.63 C ATOM 329 O GLU B 21 -8.123 3.737 1.283 1.00 35.45 O ATOM 330 CB GLU B 21 -6.075 1.569 1.220 1.00 45.91 C ATOM 331 CG GLU B 21 -5.015 2.280 0.401 1.00 57.50 C ATOM 332 CD GLU B 21 -3.631 2.179 1.034 1.00 75.22 C ATOM 333 OE1 GLU B 21 -2.707 2.876 0.563 1.00 79.46 O ATOM 334 OE2 GLU B 21 -3.470 1.401 2.002 1.00 57.31 O ATOM 335 N ARG B 22 -8.356 3.251 -0.897 1.00 27.41 N ATOM 336 CA ARG B 22 -9.040 4.498 -1.213 1.00 28.81 C ATOM 337 C ARG B 22 -10.456 4.461 -0.645 1.00 33.76 C ATOM 338 O ARG B 22 -11.008 5.480 -0.235 1.00 31.35 O ATOM 339 CB ARG B 22 -9.130 4.700 -2.726 1.00 30.48 C ATOM 340 CG ARG B 22 -7.876 5.228 -3.400 1.00 38.41 C ATOM 341 CD ARG B 22 -8.072 5.288 -4.922 1.00 44.34 C ATOM 342 NE ARG B 22 -8.003 3.963 -5.546 1.00 61.53 N ATOM 343 CZ ARG B 22 -8.246 3.711 -6.833 1.00 56.00 C ATOM 344 NH1 ARG B 22 -8.151 2.467 -7.288 1.00 37.21 N ATOM 345 NH2 ARG B 22 -8.588 4.690 -7.664 1.00 33.73 N ATOM 346 N GLY B 23 -11.048 3.276 -0.627 1.00 23.72 N ATOM 347 CA GLY B 23 -12.442 3.151 -0.243 1.00 25.22 C ATOM 348 C GLY B 23 -13.323 3.633 -1.376 1.00 26.84 C ATOM 349 O GLY B 23 -12.832 3.954 -2.460 1.00 20.71 O ATOM 350 N PHE B 24 -14.625 3.700 -1.132 1.00 18.98 N ATOM 351 CA PHE B 24 -15.558 4.055 -2.188 1.00 17.55 C ATOM 352 C PHE B 24 -16.875 4.561 -1.614 1.00 23.50 C ATOM 353 O PHE B 24 -17.092 4.530 -0.402 1.00 24.02 O ATOM 354 CB PHE B 24 -15.811 2.837 -3.086 1.00 17.36 C ATOM 355 CG PHE B 24 -16.428 1.661 -2.361 1.00 19.89 C ATOM 356 CD1 PHE B 24 -15.628 0.691 -1.776 1.00 18.48 C ATOM 357 CD2 PHE B 24 -17.811 1.527 -2.269 1.00 22.89 C ATOM 358 CE1 PHE B 24 -16.189 -0.390 -1.107 1.00 21.90 C ATOM 359 CE2 PHE B 24 -18.378 0.446 -1.597 1.00 19.48 C ATOM 360 CZ PHE B 24 -17.562 -0.513 -1.015 1.00 19.73 C ATOM 361 N PHE B 25 -17.742 5.048 -2.487 1.00 23.02 N ATOM 362 CA PHE B 25 -19.108 5.343 -2.088 1.00 26.05 C ATOM 363 C PHE B 25 -20.081 4.558 -2.948 1.00 29.87 C ATOM 364 O PHE B 25 -19.912 4.448 -4.158 1.00 25.71 O ATOM 365 CB PHE B 25 -19.410 6.848 -2.118 1.00 30.50 C ATOM 366 CG PHE B 25 -19.035 7.523 -3.399 1.00 36.46 C ATOM 367 CD1 PHE B 25 -17.729 7.929 -3.625 1.00 41.85 C ATOM 368 CD2 PHE B 25 -19.989 7.772 -4.374 1.00 47.50 C ATOM 369 CE1 PHE B 25 -17.376 8.562 -4.808 1.00 51.84 C ATOM 370 CE2 PHE B 25 -19.645 8.407 -5.560 1.00 37.96 C ATOM 371 CZ PHE B 25 -18.336 8.802 -5.778 1.00 47.77 C ATOM 372 N TYR B 26 -21.090 3.991 -2.301 1.00 26.11 N ATOM 373 CA TYR B 26 -22.087 3.184 -2.976 1.00 19.37 C ATOM 374 C TYR B 26 -23.429 3.866 -2.826 1.00 26.37 C ATOM 375 O TYR B 26 -23.966 3.954 -1.726 1.00 25.08 O ATOM 376 CB TYR B 26 -22.136 1.795 -2.350 1.00 18.99 C ATOM 377 CG TYR B 26 -23.255 0.930 -2.876 1.00 21.56 C ATOM 378 CD1 TYR B 26 -24.280 0.506 -2.042 1.00 24.62 C ATOM 379 CD2 TYR B 26 -23.285 0.533 -4.203 1.00 23.44 C ATOM 380 CE1 TYR B 26 -25.304 -0.295 -2.516 1.00 26.30 C ATOM 381 CE2 TYR B 26 -24.304 -0.265 -4.690 1.00 25.09 C ATOM 382 CZ TYR B 26 -25.313 -0.675 -3.842 1.00 27.86 C ATOM 383 OH TYR B 26 -26.328 -1.469 -4.320 1.00 29.25 O ATOM 384 N THR B 27 -23.960 4.365 -3.936 1.00 28.14 N ATOM 385 CA THR B 27 -25.185 5.147 -3.909 1.00 37.14 C ATOM 386 C THR B 27 -26.169 4.594 -4.936 1.00 32.53 C ATOM 387 O THR B 27 -26.193 5.035 -6.082 1.00 36.20 O ATOM 388 CB THR B 27 -24.889 6.637 -4.188 1.00 36.89 C ATOM 389 OG1 THR B 27 -24.271 6.772 -5.473 1.00 57.47 O ATOM 390 CG2 THR B 27 -23.936 7.182 -3.151 1.00 33.01 C ATOM 391 N PRO B 28 -26.989 3.620 -4.517 1.00 29.25 N ATOM 392 CA PRO B 28 -27.893 2.887 -5.411 1.00 32.94 C ATOM 393 C PRO B 28 -29.081 3.726 -5.872 1.00 32.76 C ATOM 394 O PRO B 28 -29.671 3.417 -6.908 1.00 36.05 O ATOM 395 CB PRO B 28 -28.401 1.730 -4.542 1.00 31.48 C ATOM 396 CG PRO B 28 -27.658 1.813 -3.247 1.00 28.54 C ATOM 397 CD PRO B 28 -27.128 3.190 -3.118 1.00 34.39 C ATOM 398 N LYS B 29 -29.436 4.751 -5.105 1.00 34.79 N ATOM 399 CA LYS B 29 -30.532 5.642 -5.483 1.00 49.07 C ATOM 400 C LYS B 29 -30.051 6.834 -6.309 1.00 63.70 C ATOM 401 O LYS B 29 -30.669 7.191 -7.315 1.00 73.47 O ATOM 402 CB LYS B 29 -31.305 6.122 -4.251 1.00 62.86 C ATOM 403 CG LYS B 29 -32.706 5.526 -4.105 1.00 74.15 C ATOM 404 CD LYS B 29 -32.690 4.118 -3.525 1.00 72.32 C ATOM 405 CE LYS B 29 -32.356 3.061 -4.572 1.00 68.55 C ATOM 406 NZ LYS B 29 -33.458 2.854 -5.553 1.00 59.40 N ATOM 407 N ALA B 30 -28.950 7.446 -5.884 1.00 72.05 N ATOM 408 CA ALA B 30 -28.366 8.568 -6.616 1.00 74.07 C ATOM 409 C ALA B 30 -27.782 8.115 -7.955 1.00 73.01 C ATOM 410 O ALA B 30 -27.485 8.928 -8.831 1.00 64.47 O ATOM 411 CB ALA B 30 -27.302 9.269 -5.772 1.00 56.14 C ATOM 412 OXT ALA B 30 -27.594 6.921 -8.197 1.00 73.19 O TER 413 ALA B 30 HETATM 414 O HOH A 22 -29.500 -7.696 -14.149 1.00 50.68 O HETATM 415 O HOH A 23 -11.374 10.214 -16.391 1.00 40.62 O HETATM 416 O HOH A 24 -11.187 9.560 -19.007 1.00 44.09 O HETATM 417 O HOH A 25 -22.708 -0.422 -18.245 1.00 25.03 O HETATM 418 O HOH A 26 -17.282 8.923 0.122 1.00 44.14 O HETATM 419 O HOH A 27 -27.802 -5.289 -20.151 1.00 41.02 O HETATM 420 O HOH A 28 -13.732 9.674 -11.684 1.00 48.35 O HETATM 421 O HOH A 29 -26.166 6.685 -14.912 1.00 50.84 O HETATM 422 O HOH A 30 -30.826 -5.812 -17.868 1.00 54.11 O HETATM 423 O HOH A 31 -14.803 9.989 -8.715 1.00 62.79 O HETATM 424 O HOH A 32 -19.609 9.964 -9.626 1.00 46.30 O HETATM 425 O HOH A 33 -13.690 11.749 -14.300 1.00 49.90 O HETATM 426 O HOH B 31 -24.729 10.263 -12.014 1.00 61.01 O HETATM 427 O HOH B 32 -20.724 -10.273 -19.319 1.00 52.72 O HETATM 428 O HOH B 33 -17.700 -13.422 -2.674 1.00 25.54 O HETATM 429 O HOH B 34 -28.494 10.301 -14.536 1.00 56.88 O HETATM 430 O HOH B 35 -24.545 6.027 -8.162 1.00 32.84 O HETATM 431 O HOH B 36 -27.182 -2.924 -7.024 1.00 27.65 O HETATM 432 O HOH B 37 -24.782 -9.599 -9.935 1.00 26.60 O HETATM 433 O HOH B 38 -14.505 -9.421 -15.869 1.00 44.83 O HETATM 434 O HOH B 39 -28.442 -1.829 -2.831 1.00 43.18 O HETATM 435 O HOH B 40 -12.046 -0.492 -0.930 1.00 25.29 O HETATM 436 O HOH B 41 -18.702 -9.557 -7.601 1.00 29.84 O HETATM 437 O HOH B 42 -8.200 -0.632 -9.134 1.00 32.65 O HETATM 438 O HOH B 43 -15.277 -10.853 -7.465 1.00 43.14 O HETATM 439 O HOH B 44 -22.107 4.402 -6.065 1.00 31.09 O HETATM 440 O HOH B 45 -5.206 0.010 -2.235 1.00 43.01 O HETATM 441 O HOH B 46 -26.729 -9.715 -6.146 1.00 30.80 O HETATM 442 O HOH B 47 -27.875 3.972 -9.042 1.00 40.15 O HETATM 443 O HOH B 48 -20.453 -7.642 -0.550 1.00 34.77 O HETATM 444 O HOH B 49 -17.760 -10.041 -0.552 1.00 37.12 O HETATM 445 O HOH B 50 -22.932 -10.505 -16.556 1.00 47.78 O HETATM 446 O HOH B 51 -28.195 5.830 -2.571 1.00 53.39 O HETATM 447 O HOH B 52 -17.118 -11.123 -18.586 1.00 52.94 O HETATM 448 O HOH B 53 -27.581 8.994 -11.659 1.00 53.89 O CONECT 43 76 CONECT 49 231 CONECT 76 43 CONECT 162 321 CONECT 231 49 CONECT 321 162 MASTER 278 0 0 4 0 0 0 6 438 2 6 5 END
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From https://files.wwpdb.org/pub/pdb/data/monomers/ RESIDUE ALA 13 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA HB1 HB2 HB3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB1 1 CB CONECT HB2 1 CB CONECT HB3 1 CB CONECT HXT 1 OXT END HET ALA 13 HETNAM ALA ALANINE FORMUL ALA C3 H7 N O2 RESIDUE ARG 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG NE HD2 HD3 CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ HH11 HH12 CONECT NH2 3 CZ HH21 HH22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE 1 NE CONECT HH11 1 NH1 CONECT HH12 1 NH1 CONECT HH21 1 NH2 CONECT HH22 1 NH2 CONECT HXT 1 OXT END HET ARG 27 HETNAM ARG ARGININE FORMUL ARG C6 H15 N4 O2 RESIDUE ASN 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG HD21 HD22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD21 1 ND2 CONECT HD22 1 ND2 CONECT HXT 1 OXT END HET ASN 17 HETNAM ASN ASPARAGINE FORMUL ASN C4 H8 N2 O3 RESIDUE ASP 16 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HD2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD2 1 OD2 CONECT HXT 1 OXT END HET ASP 16 HETNAM ASP ASPARTIC ACID FORMUL ASP C4 H7 N O4 RESIDUE CYS 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA SG HB2 HB3 CONECT SG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 SG CONECT HXT 1 OXT END HET CYS 14 HETNAM CYS CYSTEINE FORMUL CYS C3 H7 N O2 S RESIDUE GLN 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 NE2 CONECT OE1 1 CD CONECT NE2 3 CD HE21 HE22 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE21 1 NE2 CONECT HE22 1 NE2 CONECT HXT 1 OXT END HET GLN 20 HETNAM GLN GLUTAMINE FORMUL GLN C5 H10 N2 O3 RESIDUE GLU 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE2 1 OE2 CONECT HXT 1 OXT END HET GLU 19 HETNAM GLU GLUTAMIC ACID FORMUL GLU C5 H9 N O4 RESIDUE GLY 10 CONECT N 3 CA H H2 CONECT CA 4 N C HA2 HA3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA2 1 CA CONECT HA3 1 CA CONECT HXT 1 OXT END HET GLY 10 HETNAM GLY GLYCINE FORMUL GLY C2 H5 N O2 RESIDUE HIS 21 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB ND1 CD2 CONECT ND1 3 CG CE1 HD1 CONECT CD2 3 CG NE2 HD2 CONECT CE1 3 ND1 NE2 HE1 CONECT NE2 3 CD2 CE1 HE2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 ND1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 NE2 CONECT HXT 1 OXT END HET HIS 21 HETNAM HIS HISTIDINE FORMUL HIS C6 H10 N3 O2 RESIDUE ILE 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB CD1 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT CD1 4 CG1 HD11 HD12 HD13 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HXT 1 OXT END HET ILE 22 HETNAM ILE ISOLEUCINE FORMUL ILE C6 H13 N O2 RESIDUE LEU 22 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG HD11 HD12 HD13 CONECT CD2 4 CG HD21 HD22 HD23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 CG CONECT HD11 1 CD1 CONECT HD12 1 CD1 CONECT HD13 1 CD1 CONECT HD21 1 CD2 CONECT HD22 1 CD2 CONECT HD23 1 CD2 CONECT HXT 1 OXT END HET LEU 22 HETNAM LEU LEUCINE FORMUL LEU C6 H13 N O2 RESIDUE LYS 25 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 CG CE HD2 HD3 CONECT CE 4 CD NZ HE2 HE3 CONECT NZ 4 CE HZ1 HZ2 HZ3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HE2 1 CE CONECT HE3 1 CE CONECT HZ1 1 NZ CONECT HZ2 1 NZ CONECT HZ3 1 NZ CONECT HXT 1 OXT END HET LYS 25 HETNAM LYS LYSINE FORMUL LYS C6 H15 N2 O2 RESIDUE MET 20 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB SD HG2 HG3 CONECT SD 2 CG CE CONECT CE 4 SD HE1 HE2 HE3 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HE1 1 CE CONECT HE2 1 CE CONECT HE3 1 CE CONECT HXT 1 OXT END HET MET 20 HETNAM MET METHIONINE FORMUL MET C5 H11 N O2 S RESIDUE PHE 23 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 HZ CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HXT 1 OXT END HET PHE 23 HETNAM PHE PHENYLALANINE FORMUL PHE C9 H11 N O2 RESIDUE PRO 17 CONECT N 3 CA CD H CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 4 CB CD HG2 HG3 CONECT CD 4 N CG HD2 HD3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG2 1 CG CONECT HG3 1 CG CONECT HD2 1 CD CONECT HD3 1 CD CONECT HXT 1 OXT END HET PRO 17 HETNAM PRO PROLINE FORMUL PRO C5 H9 N O2 RESIDUE PYL 39 CONECT CB2 4 CG2 HB12 HB22 HB32 CONECT CG2 4 CB2 CD2 CA2 HG22 CONECT CD2 4 CG2 CE2 HD32 HD22 CONECT CE2 3 CD2 N2 HE22 CONECT N2 2 CE2 CA2 CONECT CA2 4 CG2 N2 C2 HA2 CONECT C2 3 CA2 O2 NZ CONECT O2 1 C2 CONECT NZ 3 C2 CE HZ CONECT CE 4 NZ CD HE3 HE2 CONECT CD 4 CE CG HD3 HD2 CONECT CG 4 CD CB HG3 HG2 CONECT CB 4 CG CA HB3 HB2 CONECT CA 4 CB C N HA CONECT C 3 CA OXT O CONECT OXT 2 C HXT CONECT O 1 C CONECT N 3 CA H H2 CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT H2 1 N CONECT HB3 1 CB CONECT HB2 1 CB CONECT HG3 1 CG CONECT HG2 1 CG CONECT HD3 1 CD CONECT HD2 1 CD CONECT HE3 1 CE CONECT HE2 1 CE CONECT HZ 1 NZ CONECT HA2 1 CA2 CONECT HE22 1 CE2 CONECT HD32 1 CD2 CONECT HD22 1 CD2 CONECT HG22 1 CG2 CONECT HB12 1 CB2 CONECT HB22 1 CB2 CONECT HB32 1 CB2 END HET PYL 39 HETNAM PYL PYRROLYSINE FORMUL PYL C12 H21 N3 O3 RESIDUE SEC 14 CONECT N 3 CA H H2 CONECT CA 4 N CB C HA CONECT CB 4 CA SE HB2 HB3 CONECT SE 2 CB HE CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HE 1 SE CONECT HXT 1 OXT END HET SEC 14 HETNAM SEC SELENOCYSTEINE FORMUL SEC C3 H7 N O2 Se RESIDUE SER 14 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG HB2 HB3 CONECT OG 2 CB HG CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HG 1 OG CONECT HXT 1 OXT END HET SER 14 HETNAM SER SERINE FORMUL SER C3 H7 N O3 RESIDUE THR 17 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA OG1 CG2 HB CONECT OG1 2 CB HG1 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG1 1 OG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET THR 17 HETNAM THR THREONINE FORMUL THR C4 H9 N O3 RESIDUE TRP 27 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE2 CE3 CONECT NE1 3 CD1 CE2 HE1 CONECT CE2 3 CD2 NE1 CZ2 CONECT CE3 3 CD2 CZ3 HE3 CONECT CZ2 3 CE2 CH2 HZ2 CONECT CZ3 3 CE3 CH2 HZ3 CONECT CH2 3 CZ2 CZ3 HH2 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET TRP 27 HETNAM TRP TRYPTOPHAN FORMUL TRP C11 H12 N2 O2 RESIDUE TYR 24 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG HB2 HB3 CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG CE2 HD2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 CZ HE2 CONECT CZ 3 CE1 CE2 OH CONECT OH 2 CZ HH CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB2 1 CB CONECT HB3 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT HH 1 OH CONECT HXT 1 OXT END HET TYR 24 HETNAM TYR TYROSINE FORMUL TYR C9 H11 N O3 RESIDUE VAL 19 CONECT N 3 CA H H2 CONECT CA 4 N C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG1 CG2 HB CONECT CG1 4 CB HG11 HG12 HG13 CONECT CG2 4 CB HG21 HG22 HG23 CONECT OXT 2 C HXT CONECT H 1 N CONECT H2 1 N CONECT HA 1 CA CONECT HB 1 CB CONECT HG11 1 CG1 CONECT HG12 1 CG1 CONECT HG13 1 CG1 CONECT HG21 1 CG2 CONECT HG22 1 CG2 CONECT HG23 1 CG2 CONECT HXT 1 OXT END HET VAL 19 HETNAM VAL VALINE FORMUL VAL C5 H11 N O2