Mr.Blue
add casp data
755e9b9
HEADER SIGNALING PROTEIN 06-DEC-22 8BWL
TITLE CRYSTAL STRUCTURE OF HUMAN TWISTED GASTRULATION PROTEIN HOMOLOG 1
TITLE 2 (TWSG1) IN COMPLEX WITH HUMAN GROWTH DIFFERENTIATION FACTOR 5 (GDF5)
TITLE 3 AND CALCIUM
COMPND 8 MOL_ID: 2;
COMPND 9 MOLECULE: TWISTED GASTRULATION PROTEIN HOMOLOG 1;
COMPND 10 CHAIN: C;
COMPND 11 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 GENE: GDF5, BMP14, CDMP1;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_VARIANT: ROSETTA PLYSS;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET22B;
SOURCE 10 MOL_ID: 2;
SOURCE 11 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 12 ORGANISM_COMMON: HUMAN;
SOURCE 13 ORGANISM_TAXID: 9606;
SOURCE 14 GENE: TWSG1, TSG, PSEC0250;
SOURCE 15 EXPRESSION_SYSTEM: HOMO SAPIENS;
SOURCE 16 EXPRESSION_SYSTEM_COMMON: HUMAN;
SOURCE 17 EXPRESSION_SYSTEM_TAXID: 9606;
SOURCE 18 EXPRESSION_SYSTEM_CELL_LINE: HEK293T;
SOURCE 19 EXPRESSION_SYSTEM_ATCC_NUMBER: CRL-3216;
SOURCE 20 EXPRESSION_SYSTEM_ORGAN: KIDNEY;
SOURCE 21 EXPRESSION_SYSTEM_PLASMID: PHR-CMV-TETO2-3C-MVENUS-HIS12
KEYWDS TWISTED GASTRULATION PROTEIN HOMOLOG 1 (TWSG1), GROWTH
KEYWDS 2 DIFFERENTIATION FACTOR 5 (GDF5), TRANSFORMING GROWTH FACTOR BETA
KEYWDS 3 (TGF-BETA) SIGNALLING PATHWAY, EXTRACELLULAR PROTEIN., SIGNALING
KEYWDS 4 PROTEIN
EXPDTA X-RAY DIFFRACTION
AUTHOR T.MALINAUSKAS,A.F.RUDOLF,G.MOORE,H.EGGINGTON,H.BELNOUE-DAVIS,K.EL
AUTHOR 2 OMARI,R.E.WOOLLEY,S.C.GRIFFITHS,R.DUMAN,A.WAGNER,S.J.LEEDHAM,
AUTHOR 3 C.BALDOCK,H.ASHE,C.SIEBOLD
REVDAT 2 20-NOV-24 8BWL 1 REMARK
REVDAT 1 19-JUN-24 8BWL 0
JRNL AUTH T.MALINAUSKAS,G.MOORE,A.F.RUDOLF,H.EGGINGTON,
JRNL AUTH 2 H.L.BELNOUE-DAVIS,K.EL OMARI,S.C.GRIFFITHS,R.E.WOOLLEY,
JRNL AUTH 3 R.DUMAN,A.WAGNER,S.J.LEEDHAM,C.BALDOCK,H.L.ASHE,C.SIEBOLD
JRNL TITL MOLECULAR MECHANISM OF BMP SIGNAL CONTROL BY TWISTED
JRNL TITL 2 GASTRULATION.
JRNL REF NAT COMMUN V. 15 4976 2024
JRNL REFN ESSN 2041-1723
JRNL PMID 38862520
JRNL DOI 10.1038/S41467-024-49065-8
REMARK 2
REMARK 2 RESOLUTION. 1.96 ANGSTROMS.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : PHENIX 1.20.1_4487
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 : GEOSTD + MONOMER LIBRARY + CDL V1.2
REMARK 3
REMARK 3 DATA USED IN REFINEMENT.
REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.96
REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.25
REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.350
REMARK 3 COMPLETENESS FOR RANGE (%) : 84.2
REMARK 3 NUMBER OF REFLECTIONS : 30651
REMARK 3
REMARK 3 FIT TO DATA USED IN REFINEMENT.
REMARK 3 R VALUE (WORKING + TEST SET) : 0.185
REMARK 3 R VALUE (WORKING SET) : 0.183
REMARK 3 FREE R VALUE : 0.212
REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.670
REMARK 3 FREE R VALUE TEST SET COUNT : 1431
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 49.2500 - 4.2200 1.00 3660 191 0.1795 0.1873
REMARK 3 2 4.2100 - 3.3500 1.00 3504 188 0.1620 0.2064
REMARK 3 3 3.3500 - 2.9200 1.00 3490 171 0.1816 0.2247
REMARK 3 4 2.9200 - 2.6600 1.00 3474 167 0.2160 0.2707
REMARK 3 5 2.6600 - 2.4700 1.00 3417 181 0.1840 0.1936
REMARK 3 6 2.4700 - 2.3200 1.00 3450 171 0.1897 0.2543
REMARK 3 7 2.3200 - 2.2000 1.00 3429 165 0.2291 0.2842
REMARK 3 8 2.2000 - 2.1100 0.90 3080 134 0.2449 0.2853
REMARK 3 9 2.1100 - 2.0300 0.43 1497 55 0.2565 0.2876
REMARK 3 10 2.0300 - 1.9600 0.06 219 8 0.2451 0.3920
REMARK 3
REMARK 3 BULK SOLVENT MODELLING.
REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL
REMARK 3 SOLVENT RADIUS : 1.10
REMARK 3 SHRINKAGE RADIUS : 0.90
REMARK 3 K_SOL : NULL
REMARK 3 B_SOL : NULL
REMARK 3
REMARK 3 ERROR ESTIMATES.
REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.240
REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 27.675
REMARK 3
REMARK 3 B VALUES.
REMARK 3 FROM WILSON PLOT (A**2) : 50.32
REMARK 3 MEAN B VALUE (OVERALL, A**2) : 69.55
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 : 0.016 2443
REMARK 3 ANGLE : 1.550 3309
REMARK 3 CHIRALITY : 0.070 370
REMARK 3 PLANARITY : 0.013 429
REMARK 3 DIHEDRAL : 12.882 915
REMARK 3
REMARK 3 TLS DETAILS
REMARK 3 NUMBER OF TLS GROUPS : 4
REMARK 3 TLS GROUP : 1
REMARK 3 SELECTION: (CHAIN 'A' AND RESID 397 THROUGH 501)
REMARK 3 ORIGIN FOR THE GROUP (A): -14.4706 17.4401 -13.6119
REMARK 3 T TENSOR
REMARK 3 T11: 0.4325 T22: 0.3172
REMARK 3 T33: 0.4128 T12: -0.0559
REMARK 3 T13: 0.0425 T23: -0.0197
REMARK 3 L TENSOR
REMARK 3 L11: 3.9147 L22: 0.7747
REMARK 3 L33: 7.0611 L12: 0.3932
REMARK 3 L13: 4.6429 L23: 0.7867
REMARK 3 S TENSOR
REMARK 3 S11: -0.2601 S12: -0.1418 S13: 0.1106
REMARK 3 S21: -0.1685 S22: 0.0169 S23: 0.0667
REMARK 3 S31: -0.1452 S32: -0.2049 S33: 0.2921
REMARK 3 TLS GROUP : 2
REMARK 3 SELECTION: (CHAIN 'B' AND RESID 398 THROUGH 501)
REMARK 3 ORIGIN FOR THE GROUP (A): -0.8093 10.8219 -6.1023
REMARK 3 T TENSOR
REMARK 3 T11: 0.4382 T22: 0.3412
REMARK 3 T33: 0.3923 T12: 0.0116
REMARK 3 T13: 0.1352 T23: -0.0181
REMARK 3 L TENSOR
REMARK 3 L11: 2.8081 L22: 3.4701
REMARK 3 L33: 7.1043 L12: -1.4175
REMARK 3 L13: 3.7798 L23: -3.7459
REMARK 3 S TENSOR
REMARK 3 S11: 0.0035 S12: 0.4010 S13: 0.0771
REMARK 3 S21: -0.1755 S22: -0.1912 S23: -0.1546
REMARK 3 S31: 0.2285 S32: 0.3585 S33: 0.2088
REMARK 3 TLS GROUP : 3
REMARK 3 SELECTION: (CHAIN 'C' AND RESID 25 THROUGH 77)
REMARK 3 ORIGIN FOR THE GROUP (A): -6.0755 12.7919 -35.0310
REMARK 3 T TENSOR
REMARK 3 T11: 1.0263 T22: 1.1830
REMARK 3 T33: 0.9049 T12: -0.0948
REMARK 3 T13: 0.1301 T23: -0.2523
REMARK 3 L TENSOR
REMARK 3 L11: 2.3553 L22: 4.1529
REMARK 3 L33: 6.5714 L12: -1.8346
REMARK 3 L13: -2.3765 L23: 2.4397
REMARK 3 S TENSOR
REMARK 3 S11: -0.0886 S12: 1.3985 S13: -0.9487
REMARK 3 S21: -1.3946 S22: 0.1586 S23: -1.0675
REMARK 3 S31: -0.2682 S32: 1.1383 S33: -0.0099
REMARK 3 TLS GROUP : 4
REMARK 3 SELECTION: (CHAIN 'D' AND RESID 25 THROUGH 78)
REMARK 3 ORIGIN FOR THE GROUP (A): -10.5940 13.2997 14.6395
REMARK 3 T TENSOR
REMARK 3 T11: 0.7264 T22: 0.8403
REMARK 3 T33: 0.7970 T12: 0.0220
REMARK 3 T13: 0.2011 T23: 0.1795
REMARK 3 L TENSOR
REMARK 3 L11: 8.8311 L22: 2.3949
REMARK 3 L33: 4.9231 L12: 1.1032
REMARK 3 L13: -1.6194 L23: 0.8858
REMARK 3 S TENSOR
REMARK 3 S11: 0.0400 S12: -1.0327 S13: -0.2224
REMARK 3 S21: 1.0959 S22: 0.0945 S23: 1.2514
REMARK 3 S31: 0.3070 S32: -1.3044 S33: -0.1006
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 8BWL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 06-DEC-22.
REMARK 100 THE DEPOSITION ID IS D_1292127227.
REMARK 200
REMARK 200 EXPERIMENTAL DETAILS
REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
REMARK 200 DATE OF DATA COLLECTION : 23-JAN-22
REMARK 200 TEMPERATURE (KELVIN) : 100
REMARK 200 PH : 7.5-8.5
REMARK 200 NUMBER OF CRYSTALS USED : 1
REMARK 200
REMARK 200 SYNCHROTRON (Y/N) : Y
REMARK 200 RADIATION SOURCE : DIAMOND
REMARK 200 BEAMLINE : I03
REMARK 200 X-RAY GENERATOR MODEL : NULL
REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
REMARK 200 WAVELENGTH OR RANGE (A) : 0.97625
REMARK 200 MONOCHROMATOR : NULL
REMARK 200 OPTICS : NULL
REMARK 200
REMARK 200 DETECTOR TYPE : PIXEL
REMARK 200 DETECTOR MANUFACTURER : DECTRIS EIGER X 16M
REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS
REMARK 200 DATA SCALING SOFTWARE : AIMLESS
REMARK 200
REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 30654
REMARK 200 RESOLUTION RANGE HIGH (A) : 1.957
REMARK 200 RESOLUTION RANGE LOW (A) : 49.254
REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
REMARK 200
REMARK 200 OVERALL.
REMARK 200 COMPLETENESS FOR RANGE (%) : 84.2
REMARK 200 DATA REDUNDANCY : 13.10
REMARK 200 R MERGE (I) : 0.06400
REMARK 200 R SYM (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 17.9000
REMARK 200
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.96
REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.10
REMARK 200 COMPLETENESS FOR SHELL (%) : 22.5
REMARK 200 DATA REDUNDANCY IN SHELL : 13.70
REMARK 200 R MERGE FOR SHELL (I) : 1.93600
REMARK 200 R SYM FOR SHELL (I) : NULL
REMARK 200 <I/SIGMA(I)> FOR SHELL : 1.400
REMARK 200
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
REMARK 200 SOFTWARE USED: PHASER
REMARK 200 STARTING MODEL: NULL
REMARK 200
REMARK 200 REMARK: NULL
REMARK 280
REMARK 280 CRYSTAL
REMARK 280 SOLVENT CONTENT, VS (%): 57.66
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.90
REMARK 280
REMARK 280 CRYSTALLIZATION CONDITIONS: 12.1% W/V PEG 1000, 12.1% W/V PEG
REMARK 280 3350, 12.1% V/V MPD, 97 MM CACL2, 0.097 M BICINE/TRIZMA PH 8.5,
REMARK 280 VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
REMARK 290
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
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
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 28.52350
REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 48.81100
REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 44.29400
REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 48.81100
REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 28.52350
REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 44.29400
REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 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: TETRAMERIC
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC
REMARK 350 SOFTWARE USED: PISA
REMARK 350 TOTAL BURIED SURFACE AREA: 6420 ANGSTROM**2
REMARK 350 SURFACE AREA OF THE COMPLEX: 14760 ANGSTROM**2
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -86.0 KCAL/MOL
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465
REMARK 465 M RES C SSSEQI
REMARK 465 MET A 381
REMARK 465 ALA A 382
REMARK 465 PRO A 383
REMARK 465 LEU A 384
REMARK 465 ALA A 385
REMARK 465 THR A 386
REMARK 465 ARG A 387
REMARK 465 GLN A 388
REMARK 465 GLY A 389
REMARK 465 LYS A 390
REMARK 465 ARG A 391
REMARK 465 PRO A 392
REMARK 465 SER A 393
REMARK 465 LYS A 394
REMARK 465 ASN A 395
REMARK 465 LEU A 396
REMARK 465 MET B 381
REMARK 465 ALA B 382
REMARK 465 PRO B 383
REMARK 465 LEU B 384
REMARK 465 ALA B 385
REMARK 465 THR B 386
REMARK 465 ARG B 387
REMARK 465 GLN B 388
REMARK 465 GLY B 389
REMARK 465 LYS B 390
REMARK 465 ARG B 391
REMARK 465 PRO B 392
REMARK 465 SER B 393
REMARK 465 LYS B 394
REMARK 465 ASN B 395
REMARK 465 LEU B 396
REMARK 465 LYS B 397
REMARK 465 GLU C 23
REMARK 465 THR C 24
REMARK 465 GLU C 50
REMARK 465 GLY C 51
REMARK 465 ASN C 52
REMARK 465 ASN C 78
REMARK 465 PRO C 79
REMARK 465 ARG C 80
REMARK 465 ASN C 81
REMARK 465 TYR C 82
REMARK 465 SER C 83
REMARK 465 GLY C 84
REMARK 465 THR C 85
REMARK 465 LEU C 86
REMARK 465 GLU C 87
REMARK 465 VAL C 88
REMARK 465 LEU C 89
REMARK 465 PHE C 90
REMARK 465 GLN C 91
REMARK 465 GLU D 23
REMARK 465 THR D 24
REMARK 465 GLY D 49
REMARK 465 GLU D 50
REMARK 465 GLY D 51
REMARK 465 ASN D 52
REMARK 465 PRO D 79
REMARK 465 ARG D 80
REMARK 465 ASN D 81
REMARK 465 TYR D 82
REMARK 465 SER D 83
REMARK 465 GLY D 84
REMARK 465 THR D 85
REMARK 465 LEU D 86
REMARK 465 GLU D 87
REMARK 465 VAL D 88
REMARK 465 LEU D 89
REMARK 465 PHE D 90
REMARK 465 GLN D 91
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 HD1 HIS B 406 OE2 GLU B 425 1.52
REMARK 500 OD2 ASP B 411 O HOH B 701 2.18
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 ASP B 480 CB - CG - OD2 ANGL. DEV. = -5.6 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 CYS A 400 122.67 -27.64
REMARK 500 TRP A 417 -23.35 -141.07
REMARK 500 PHE A 427 165.23 76.67
REMARK 500 CYS B 400 119.81 -38.27
REMARK 500 PHE B 427 172.32 62.81
REMARK 500 GLU B 442 53.04 36.44
REMARK 500 ASP B 457 82.72 -153.03
REMARK 500 PRO C 48 46.63 -82.88
REMARK 500 SER C 54 -68.36 -104.33
REMARK 500 CYS D 55 4.65 -69.71
REMARK 500
REMARK 500 REMARK: NULL
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 CA A 601 CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 GLY A 413 O
REMARK 620 2 ASP A 416 OD1 76.1
REMARK 620 3 ASP A 416 OD2 125.1 49.1
REMARK 620 4 HOH A 702 O 171.9 104.4 55.4
REMARK 620 5 HOH A 758 O 82.5 97.8 99.0 89.4
REMARK 620 6 HOH A 765 O 107.0 160.6 123.2 69.9 64.2
REMARK 620 7 HOH C 201 O 140.3 97.6 63.4 47.8 137.0 91.8
REMARK 620 8 HOH C 203 O 80.7 125.5 131.2 105.0 127.1 73.6 71.4
REMARK 620 N 1 2 3 4 5 6 7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 CA B 601 CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 GLY B 413 O
REMARK 620 2 ASP B 416 OD1 71.2
REMARK 620 3 ASP B 416 OD2 116.8 47.7
REMARK 620 4 HOH B 740 O 72.8 89.1 89.8
REMARK 620 5 HOH B 747 O 145.2 125.7 79.6 77.1
REMARK 620 6 HOH B 754 O 90.6 159.8 152.1 93.8 74.3
REMARK 620 7 HOH D 209 O 152.7 121.0 83.9 127.8 50.8 72.0
REMARK 620 8 HOH D 210 O 77.5 76.5 99.2 149.9 132.7 91.4 81.9
REMARK 620 N 1 2 3 4 5 6 7
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 CA C 101 CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 ALA C 65 O
REMARK 620 2 GLU C 69 OE2 95.1
REMARK 620 N 1
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 CA D 101 CA
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 ALA D 65 O
REMARK 620 2 GLU D 69 OE1 62.9
REMARK 620 3 GLU D 69 OE2 93.9 43.6
REMARK 620 4 HOH D 208 O 64.7 62.4 102.8
REMARK 620 5 HOH D 214 O 83.7 105.4 79.6 148.4
REMARK 620 N 1 2 3 4
DBREF 8BWL A 382 501 UNP P43026 GDF5_HUMAN 382 501
DBREF 8BWL B 382 501 UNP P43026 GDF5_HUMAN 382 501
DBREF 8BWL C 26 83 UNP Q9GZX9 TWSG1_HUMAN 26 83
DBREF 8BWL D 26 83 UNP Q9GZX9 TWSG1_HUMAN 26 83
SEQADV 8BWL MET A 381 UNP P43026 INITIATING METHIONINE
SEQADV 8BWL MET B 381 UNP P43026 INITIATING METHIONINE
SEQADV 8BWL GLU C 23 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL THR C 24 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLY C 25 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLY C 84 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL THR C 85 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL LEU C 86 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLU C 87 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL VAL C 88 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL LEU C 89 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL PHE C 90 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLN C 91 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLU D 23 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL THR D 24 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLY D 25 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLY D 84 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL THR D 85 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL LEU D 86 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLU D 87 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL VAL D 88 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL LEU D 89 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL PHE D 90 UNP Q9GZX9 EXPRESSION TAG
SEQADV 8BWL GLN D 91 UNP Q9GZX9 EXPRESSION TAG
SEQRES 1 A 121 MET ALA PRO LEU ALA THR ARG GLN GLY LYS ARG PRO SER
SEQRES 2 A 121 LYS ASN LEU LYS ALA ARG CYS SER ARG LYS ALA LEU HIS
SEQRES 3 A 121 VAL ASN PHE LYS ASP MET GLY TRP ASP ASP TRP ILE ILE
SEQRES 4 A 121 ALA PRO LEU GLU TYR GLU ALA PHE HIS CYS GLU GLY LEU
SEQRES 5 A 121 CYS GLU PHE PRO LEU ARG SER HIS LEU GLU PRO THR ASN
SEQRES 6 A 121 HIS ALA VAL ILE GLN THR LEU MET ASN SER MET ASP PRO
SEQRES 7 A 121 GLU SER THR PRO PRO THR CYS CYS VAL PRO THR ARG LEU
SEQRES 8 A 121 SER PRO ILE SER ILE LEU PHE ILE ASP SER ALA ASN ASN
SEQRES 9 A 121 VAL VAL TYR LYS GLN TYR GLU ASP MET VAL VAL GLU SER
SEQRES 10 A 121 CYS GLY CYS ARG
SEQRES 1 B 121 MET ALA PRO LEU ALA THR ARG GLN GLY LYS ARG PRO SER
SEQRES 2 B 121 LYS ASN LEU LYS ALA ARG CYS SER ARG LYS ALA LEU HIS
SEQRES 3 B 121 VAL ASN PHE LYS ASP MET GLY TRP ASP ASP TRP ILE ILE
SEQRES 4 B 121 ALA PRO LEU GLU TYR GLU ALA PHE HIS CYS GLU GLY LEU
SEQRES 5 B 121 CYS GLU PHE PRO LEU ARG SER HIS LEU GLU PRO THR ASN
SEQRES 6 B 121 HIS ALA VAL ILE GLN THR LEU MET ASN SER MET ASP PRO
SEQRES 7 B 121 GLU SER THR PRO PRO THR CYS CYS VAL PRO THR ARG LEU
SEQRES 8 B 121 SER PRO ILE SER ILE LEU PHE ILE ASP SER ALA ASN ASN
SEQRES 9 B 121 VAL VAL TYR LYS GLN TYR GLU ASP MET VAL VAL GLU SER
SEQRES 10 B 121 CYS GLY CYS ARG
SEQRES 1 C 69 GLU THR GLY CYS ASN LYS ALA LEU CYS ALA SER ASP VAL
SEQRES 2 C 69 SER LYS CYS LEU ILE GLN GLU LEU CYS GLN CYS ARG PRO
SEQRES 3 C 69 GLY GLU GLY ASN CYS SER CYS CYS LYS GLU CYS MET LEU
SEQRES 4 C 69 CYS LEU GLY ALA LEU TRP ASP GLU CYS CYS ASP CYS VAL
SEQRES 5 C 69 GLY MET CYS ASN PRO ARG ASN TYR SER GLY THR LEU GLU
SEQRES 6 C 69 VAL LEU PHE GLN
SEQRES 1 D 69 GLU THR GLY CYS ASN LYS ALA LEU CYS ALA SER ASP VAL
SEQRES 2 D 69 SER LYS CYS LEU ILE GLN GLU LEU CYS GLN CYS ARG PRO
SEQRES 3 D 69 GLY GLU GLY ASN CYS SER CYS CYS LYS GLU CYS MET LEU
SEQRES 4 D 69 CYS LEU GLY ALA LEU TRP ASP GLU CYS CYS ASP CYS VAL
SEQRES 5 D 69 GLY MET CYS ASN PRO ARG ASN TYR SER GLY THR LEU GLU
SEQRES 6 D 69 VAL LEU PHE GLN
HET CA A 601 1
HET CA B 601 1
HET CA C 101 1
HET CA D 101 1
HETNAM CA CALCIUM ION
FORMUL 5 CA 4(CA 2+)
FORMUL 9 HOH *150(H2 O)
HELIX 1 AA1 ARG A 438 GLU A 442 5 5
HELIX 2 AA2 THR A 444 ASP A 457 1 14
HELIX 3 AA3 LYS B 410 GLY B 413 5 4
HELIX 4 AA4 ARG B 438 GLU B 442 5 5
HELIX 5 AA5 THR B 444 ASP B 457 1 14
HELIX 6 AA6 ASN C 27 GLN C 41 1 15
HELIX 7 AA7 CYS C 55 GLY C 64 1 10
HELIX 8 AA8 LEU C 66 CYS C 71 1 6
HELIX 9 AA9 ASP C 72 GLY C 75 5 4
HELIX 10 AB1 ASN D 27 GLN D 41 1 15
HELIX 11 AB2 CYS D 55 GLY D 64 1 10
HELIX 12 AB3 LEU D 66 CYS D 71 1 6
HELIX 13 AB4 ASP D 72 VAL D 74 5 3
SHEET 1 AA1 2 SER A 401 LYS A 403 0
SHEET 2 AA1 2 HIS A 428 GLU A 430 -1 O HIS A 428 N LYS A 403
SHEET 1 AA2 2 HIS A 406 ASN A 408 0
SHEET 2 AA2 2 GLU A 423 GLU A 425 -1 O TYR A 424 N VAL A 407
SHEET 1 AA3 3 ILE A 418 ALA A 420 0
SHEET 2 AA3 3 CYS A 466 ILE A 479 -1 O LEU A 477 N ALA A 420
SHEET 3 AA3 3 VAL A 485 CYS A 500 -1 O TYR A 490 N ILE A 474
SHEET 1 AA4 2 SER B 401 LYS B 403 0
SHEET 2 AA4 2 HIS B 428 GLU B 430 -1 O HIS B 428 N LYS B 403
SHEET 1 AA5 2 HIS B 406 ASN B 408 0
SHEET 2 AA5 2 GLU B 423 GLU B 425 -1 O TYR B 424 N VAL B 407
SHEET 1 AA6 3 ILE B 418 ALA B 420 0
SHEET 2 AA6 3 CYS B 466 ILE B 479 -1 O LEU B 477 N ALA B 420
SHEET 3 AA6 3 VAL B 485 CYS B 500 -1 O VAL B 486 N PHE B 478
SSBOND 1 CYS A 400 CYS A 466 1555 1555 2.09
SSBOND 2 CYS A 429 CYS A 498 1555 1555 2.06
SSBOND 3 CYS A 433 CYS A 500 1555 1555 2.05
SSBOND 4 CYS A 465 CYS B 465 1555 1555 2.04
SSBOND 5 CYS B 400 CYS B 466 1555 1555 2.10
SSBOND 6 CYS B 429 CYS B 498 1555 1555 2.04
SSBOND 7 CYS B 433 CYS B 500 1555 1555 2.06
SSBOND 8 CYS C 26 CYS C 73 1555 1555 2.05
SSBOND 9 CYS C 31 CYS C 70 1555 1555 2.03
SSBOND 10 CYS C 38 CYS C 62 1555 1555 2.05
SSBOND 11 CYS C 44 CYS C 59 1555 1555 2.04
SSBOND 12 CYS C 46 CYS C 55 1555 1555 2.04
SSBOND 13 CYS C 53 CYS C 56 1555 1555 2.03
SSBOND 14 CYS C 71 CYS C 77 1555 1555 2.05
SSBOND 15 CYS D 26 CYS D 73 1555 1555 2.05
SSBOND 16 CYS D 31 CYS D 70 1555 1555 2.04
SSBOND 17 CYS D 38 CYS D 62 1555 1555 2.08
SSBOND 18 CYS D 44 CYS D 59 1555 1555 2.06
SSBOND 19 CYS D 46 CYS D 55 1555 1555 2.05
SSBOND 20 CYS D 53 CYS D 56 1555 1555 2.04
SSBOND 21 CYS D 71 CYS D 77 1555 1555 2.06
LINK O GLY A 413 CA CA A 601 1555 1555 2.34
LINK OD1 ASP A 416 CA CA A 601 1555 1555 2.76
LINK OD2 ASP A 416 CA CA A 601 1555 1555 2.43
LINK CA CA A 601 O HOH A 702 1555 1555 2.74
LINK CA CA A 601 O HOH A 758 1555 1555 2.45
LINK CA CA A 601 O HOH A 765 1555 1555 2.29
LINK CA CA A 601 O HOH C 201 1555 1555 2.90
LINK CA CA A 601 O HOH C 203 1555 1555 2.39
LINK O GLY B 413 CA CA B 601 1555 1555 2.38
LINK OD1 ASP B 416 CA CA B 601 1555 1555 2.90
LINK OD2 ASP B 416 CA CA B 601 1555 1555 2.19
LINK CA CA B 601 O HOH B 740 1555 1555 2.56
LINK CA CA B 601 O HOH B 747 1555 1555 2.70
LINK CA CA B 601 O HOH B 754 1555 1555 2.30
LINK CA CA B 601 O HOH D 209 1555 1555 2.73
LINK CA CA B 601 O HOH D 210 1555 1555 2.43
LINK O ALA C 65 CA CA C 101 1555 1555 2.69
LINK OE2 GLU C 69 CA CA C 101 1555 1555 2.97
LINK O ALA D 65 CA CA D 101 1555 1555 2.84
LINK OE1 GLU D 69 CA CA D 101 1555 1555 3.14
LINK OE2 GLU D 69 CA CA D 101 1555 1555 2.47
LINK CA CA D 101 O HOH D 208 1555 1555 2.16
LINK CA CA D 101 O HOH D 214 1555 1555 2.53
CISPEP 1 ALA A 420 PRO A 421 0 -12.79
CISPEP 2 PHE A 435 PRO A 436 0 -0.65
CISPEP 3 ALA B 420 PRO B 421 0 -3.22
CISPEP 4 PHE B 435 PRO B 436 0 -2.21
CRYST1 57.047 88.588 97.622 90.00 90.00 90.00 P 21 21 21 8
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 0.017529 0.000000 0.000000 0.00000
SCALE2 0.000000 0.011288 0.000000 0.00000
SCALE3 0.000000 0.000000 0.010244 0.00000
TER 1650 ARG A 501
TER 3277 ARG B 501
ATOM 3278 N GLY C 25 4.685 21.163 -35.119 1.00136.58 N
ATOM 3279 CA GLY C 25 3.844 20.583 -36.203 1.00132.83 C
ATOM 3280 C GLY C 25 2.379 20.493 -35.811 1.00139.17 C
ATOM 3281 O GLY C 25 1.523 20.186 -36.655 1.00137.73 O
ATOM 3282 H GLY C 25 4.622 20.655 -34.391 1.00163.92 H
ATOM 3283 HA2 GLY C 25 3.915 21.138 -36.996 1.00159.42 H
ATOM 3284 HA3 GLY C 25 4.160 19.691 -36.413 1.00159.42 H
ATOM 3285 N CYS C 26 2.083 20.754 -34.523 1.00140.87 N
ATOM 3286 CA CYS C 26 0.710 20.713 -33.998 1.00125.54 C
ATOM 3287 C CYS C 26 0.210 22.136 -33.773 1.00118.52 C
ATOM 3288 O CYS C 26 0.518 22.766 -32.755 1.00109.66 O
ATOM 3289 CB CYS C 26 0.591 19.919 -32.696 1.00128.45 C
ATOM 3290 SG CYS C 26 -1.099 20.091 -31.846 1.00110.11 S
ATOM 3291 H CYS C 26 2.671 20.959 -33.930 1.00169.07 H
ATOM 3292 HA CYS C 26 0.173 20.279 -34.680 1.00150.67 H
ATOM 3293 HB2 CYS C 26 0.731 18.979 -32.889 1.00154.16 H
ATOM 3294 HB3 CYS C 26 1.267 20.235 -32.076 1.00154.16 H
ATOM 3295 N ASN C 27 -0.593 22.624 -34.714 1.00117.82 N
ATOM 3296 CA ASN C 27 -1.154 23.970 -34.628 1.00112.85 C
ATOM 3297 C ASN C 27 -2.329 23.917 -33.661 1.00106.27 C
ATOM 3298 O ASN C 27 -3.465 23.616 -34.025 1.00103.14 O
ATOM 3299 CB ASN C 27 -1.566 24.482 -36.004 1.00112.87 C
ATOM 3300 CG ASN C 27 -1.948 25.961 -35.986 1.00113.19 C
ATOM 3301 OD1 ASN C 27 -2.575 26.433 -35.037 1.00101.92 O
ATOM 3302 ND2 ASN C 27 -1.572 26.697 -37.040 1.00122.11 N
ATOM 3303 H ASN C 27 -0.830 22.192 -35.418 1.00141.41 H
ATOM 3304 HA ASN C 27 -0.488 24.582 -34.276 1.00135.44 H
ATOM 3305 HB2 ASN C 27 -0.825 24.370 -36.620 1.00135.46 H
ATOM 3306 HB3 ASN C 27 -2.334 23.976 -36.314 1.00135.46 H
ATOM 3307 HD21 ASN C 27 -1.137 26.333 -37.686 1.00146.56 H
ATOM 3308 HD22 ASN C 27 -1.766 27.535 -37.071 1.00146.56 H
ATOM 3309 N LYS C 28 -2.055 24.220 -32.402 1.00100.75 N
ATOM 3310 CA LYS C 28 -3.110 24.114 -31.397 1.00103.60 C
ATOM 3311 C LYS C 28 -4.276 25.052 -31.687 1.00 96.41 C
ATOM 3312 O LYS C 28 -5.429 24.723 -31.406 1.00 87.52 O
ATOM 3313 CB LYS C 28 -2.528 24.387 -30.016 1.00 95.79 C
ATOM 3314 CG LYS C 28 -1.317 23.494 -29.687 1.00107.77 C
ATOM 3315 CD LYS C 28 -0.721 23.747 -28.281 1.00114.31 C
ATOM 3316 CE LYS C 28 0.583 22.938 -28.053 1.00109.77 C
ATOM 3317 NZ LYS C 28 1.232 23.280 -26.760 1.00127.19 N
ATOM 3318 H LYS C 28 -1.291 24.483 -32.107 1.00120.92 H
ATOM 3319 HA LYS C 28 -3.461 23.210 -31.406 1.00124.34 H
ATOM 3320 HB2 LYS C 28 -2.239 25.312 -29.973 1.00114.97 H
ATOM 3321 HB3 LYS C 28 -3.212 24.222 -29.348 1.00114.97 H
ATOM 3322 HG2 LYS C 28 -1.593 22.565 -29.728 1.00129.35 H
ATOM 3323 HG3 LYS C 28 -0.618 23.662 -30.339 1.00129.35 H
ATOM 3324 HD2 LYS C 28 -0.514 24.690 -28.186 1.00137.20 H
ATOM 3325 HD3 LYS C 28 -1.366 23.480 -27.607 1.00137.20 H
ATOM 3326 HE2 LYS C 28 0.373 21.991 -28.046 1.00131.75 H
ATOM 3327 HE3 LYS C 28 1.209 23.134 -28.768 1.00131.75 H
ATOM 3328 HZ1 LYS C 28 1.971 22.796 -26.654 1.00152.65 H
ATOM 3329 HZ2 LYS C 28 1.447 24.143 -26.747 1.00152.65 H
ATOM 3330 HZ3 LYS C 28 0.676 23.110 -26.086 1.00152.65 H
ATOM 3331 N ALA C 29 -4.018 26.206 -32.269 1.00 98.62 N
ATOM 3332 CA ALA C 29 -5.133 27.077 -32.604 1.00106.75 C
ATOM 3333 C ALA C 29 -5.995 26.482 -33.714 1.00 98.72 C
ATOM 3334 O ALA C 29 -7.224 26.619 -33.712 1.00 99.87 O
ATOM 3335 CB ALA C 29 -4.574 28.430 -33.013 1.00100.70 C
ATOM 3336 H ALA C 29 -3.237 26.502 -32.475 1.00118.37 H
ATOM 3337 HA ALA C 29 -5.707 27.193 -31.831 1.00128.13 H
ATOM 3338 HB1 ALA C 29 -5.309 29.015 -33.256 1.00120.87 H
ATOM 3339 HB2 ALA C 29 -4.083 28.808 -32.267 1.00120.87 H
ATOM 3340 HB3 ALA C 29 -3.982 28.311 -33.772 1.00120.87 H
ATOM 3341 N LEU C 30 -5.369 25.847 -34.682 1.00101.39 N
ATOM 3342 CA LEU C 30 -6.129 25.306 -35.790 1.00101.33 C
ATOM 3343 C LEU C 30 -6.761 23.971 -35.451 1.00 95.96 C
ATOM 3344 O LEU C 30 -7.794 23.622 -36.020 1.00 98.75 O
ATOM 3345 CB LEU C 30 -5.216 25.129 -36.986 1.00108.93 C
ATOM 3346 CG LEU C 30 -5.733 24.448 -38.251 1.00113.36 C
ATOM 3347 CD1 LEU C 30 -6.769 25.293 -38.953 1.00112.06 C
ATOM 3348 CD2 LEU C 30 -4.569 24.157 -39.182 1.00103.49 C
ATOM 3349 H LEU C 30 -4.520 25.718 -34.722 1.00121.69 H
ATOM 3350 HA LEU C 30 -6.837 25.930 -36.017 1.00121.62 H
ATOM 3351 HB2 LEU C 30 -4.925 26.014 -37.257 1.00130.74 H
ATOM 3352 HB3 LEU C 30 -4.455 24.605 -36.690 1.00130.74 H
ATOM 3353 HG LEU C 30 -6.164 23.614 -38.005 1.00136.05 H
ATOM 3354 HD11 LEU C 30 -6.400 26.175 -39.115 1.00134.49 H
ATOM 3355 HD12 LEU C 30 -7.002 24.872 -39.796 1.00134.49 H
ATOM 3356 HD13 LEU C 30 -7.556 25.362 -38.390 1.00134.49 H
ATOM 3357 HD21 LEU C 30 -4.895 23.660 -39.949 1.00124.21 H
ATOM 3358 HD22 LEU C 30 -4.179 24.996 -39.472 1.00124.21 H
ATOM 3359 HD23 LEU C 30 -3.907 23.632 -38.705 1.00124.21 H
ATOM 3360 N CYS C 31 -6.148 23.206 -34.554 1.00 91.09 N
ATOM 3361 CA CYS C 31 -6.458 21.794 -34.431 1.00 88.59 C
ATOM 3362 C CYS C 31 -7.278 21.444 -33.196 1.00 75.92 C
ATOM 3363 O CYS C 31 -7.840 20.351 -33.145 1.00 77.34 O
ATOM 3364 CB CYS C 31 -5.147 20.991 -34.431 1.00 83.53 C
ATOM 3365 SG CYS C 31 -4.215 21.165 -35.986 1.00101.49 S
ATOM 3366 H CYS C 31 -5.548 23.486 -34.005 1.00109.33 H
ATOM 3367 HA CYS C 31 -6.984 21.510 -35.194 1.00106.33 H
ATOM 3368 HB2 CYS C 31 -4.583 21.306 -33.707 1.00100.26 H
ATOM 3369 HB3 CYS C 31 -5.352 20.051 -34.308 1.00100.26 H
ATOM 3370 N ALA C 32 -7.398 22.340 -32.226 1.00 76.64 N
ATOM 3371 CA ALA C 32 -7.894 21.917 -30.923 1.00 73.68 C
ATOM 3372 C ALA C 32 -9.304 21.362 -31.031 1.00 64.14 C
ATOM 3373 O ALA C 32 -9.628 20.297 -30.477 1.00 68.07 O
ATOM 3374 CB ALA C 32 -7.836 23.096 -29.957 1.00 68.40 C
ATOM 3375 H ALA C 32 -7.205 23.175 -32.293 1.00 91.99 H
ATOM 3376 HA ALA C 32 -7.328 21.210 -30.575 1.00 88.44 H
ATOM 3377 HB1 ALA C 32 -8.161 22.809 -29.089 1.00 82.10 H
ATOM 3378 HB2 ALA C 32 -6.918 23.399 -29.882 1.00 82.10 H
ATOM 3379 HB3 ALA C 32 -8.394 23.812 -30.298 1.00 82.10 H
ATOM 3380 N SER C 33 -10.157 22.076 -31.752 1.00 65.54 N
ATOM 3381 CA SER C 33 -11.543 21.667 -31.868 1.00 66.11 C
ATOM 3382 C SER C 33 -11.645 20.292 -32.507 1.00 69.51 C
ATOM 3383 O SER C 33 -12.176 19.357 -31.907 1.00 63.61 O
ATOM 3384 CB SER C 33 -12.312 22.690 -32.694 1.00 69.88 C
ATOM 3385 OG SER C 33 -13.667 22.298 -32.817 1.00 69.97 O
ATOM 3386 H SER C 33 -9.958 22.795 -32.181 1.00 78.68 H
ATOM 3387 HA SER C 33 -11.937 21.626 -30.983 1.00 79.36 H
ATOM 3388 HB2 SER C 33 -12.269 23.553 -32.253 1.00 83.88 H
ATOM 3389 HB3 SER C 33 -11.916 22.750 -33.577 1.00 83.88 H
ATOM 3390 HG SER C 33 -14.042 22.745 -33.421 1.00 83.98 H
ATOM 3391 N ASP C 34 -11.166 20.159 -33.745 1.00 68.22 N
ATOM 3392 CA ASP C 34 -11.445 18.922 -34.452 1.00 71.88 C
ATOM 3393 C ASP C 34 -10.704 17.748 -33.840 1.00 69.53 C
ATOM 3394 O ASP C 34 -11.224 16.633 -33.843 1.00 68.72 O
ATOM 3395 CB ASP C 34 -11.104 19.053 -35.932 1.00 79.54 C
ATOM 3396 CG ASP C 34 -12.003 20.051 -36.638 1.00 80.50 C
ATOM 3397 OD1 ASP C 34 -11.889 21.236 -36.277 1.00 91.77 O
ATOM 3398 OD2 ASP C 34 -12.827 19.672 -37.507 1.00 95.03 O
ATOM 3399 H ASP C 34 -10.700 20.742 -34.171 1.00 81.74 H
ATOM 3400 HA ASP C 34 -12.397 18.744 -34.390 1.00 86.28 H
ATOM 3401 HB2 ASP C 34 -10.187 19.354 -36.022 1.00 95.48 H
ATOM 3402 HB3 ASP C 34 -11.214 18.190 -36.362 1.00 95.48 H
ATOM 3403 N VAL C 35 -9.508 17.980 -33.290 1.00 69.48 N
ATOM 3404 CA VAL C 35 -8.787 16.919 -32.589 1.00 68.81 C
ATOM 3405 C VAL C 35 -9.543 16.482 -31.335 1.00 67.48 C
ATOM 3406 O VAL C 35 -9.678 15.288 -31.055 1.00 64.60 O
ATOM 3407 CB VAL C 35 -7.360 17.381 -32.245 1.00 70.59 C
ATOM 3408 CG1 VAL C 35 -6.679 16.380 -31.331 1.00 70.27 C
ATOM 3409 CG2 VAL C 35 -6.508 17.517 -33.474 1.00 76.44 C
ATOM 3410 H VAL C 35 -9.097 18.736 -33.309 1.00 83.40 H
ATOM 3411 HA VAL C 35 -8.726 16.154 -33.182 1.00 82.45 H
ATOM 3412 HB VAL C 35 -7.442 18.243 -31.810 1.00 84.58 H
ATOM 3413 HG11 VAL C 35 -5.721 16.531 -31.356 1.00 84.35 H
ATOM 3414 HG12 VAL C 35 -7.009 16.503 -30.427 1.00 84.35 H
ATOM 3415 HG13 VAL C 35 -6.881 15.483 -31.638 1.00 84.35 H
ATOM 3416 HG21 VAL C 35 -5.650 17.892 -33.223 1.00 91.75 H
ATOM 3417 HG22 VAL C 35 -6.383 16.640 -33.870 1.00 91.75 H
ATOM 3418 HG23 VAL C 35 -6.954 18.104 -34.105 1.00 91.75 H
ATOM 3419 N SER C 36 -10.042 17.431 -30.551 1.00 62.68 N
ATOM 3420 CA SER C 36 -10.849 17.038 -29.400 1.00 60.32 C
ATOM 3421 C SER C 36 -12.120 16.293 -29.803 1.00 62.24 C
ATOM 3422 O SER C 36 -12.518 15.334 -29.135 1.00 62.51 O
ATOM 3423 CB SER C 36 -11.165 18.272 -28.606 1.00 55.18 C
ATOM 3424 OG SER C 36 -9.923 18.845 -28.283 1.00 56.84 O
ATOM 3425 H SER C 36 -9.934 18.277 -30.658 1.00 75.25 H
ATOM 3426 HA SER C 36 -10.343 16.422 -28.847 1.00 72.41 H
ATOM 3427 HB2 SER C 36 -11.691 18.889 -29.139 1.00 66.25 H
ATOM 3428 HB3 SER C 36 -11.647 18.037 -27.798 1.00 66.25 H
ATOM 3429 HG SER C 36 -10.039 19.570 -27.874 1.00 68.23 H
ATOM 3430 N LYS C 37 -12.759 16.700 -30.901 1.00 58.75 N
ATOM 3431 CA LYS C 37 -13.897 15.953 -31.408 1.00 68.24 C
ATOM 3432 C LYS C 37 -13.576 14.475 -31.573 1.00 75.08 C
ATOM 3433 O LYS C 37 -14.414 13.602 -31.295 1.00 70.58 O
ATOM 3434 CB LYS C 37 -14.319 16.537 -32.759 1.00 64.66 C
ATOM 3435 CG LYS C 37 -15.190 15.655 -33.608 1.00 64.47 C
ATOM 3436 CD LYS C 37 -15.626 16.366 -34.906 1.00 72.52 C
ATOM 3437 CE LYS C 37 -14.731 16.080 -36.099 1.00 86.59 C
ATOM 3438 NZ LYS C 37 -15.285 16.646 -37.376 1.00 89.88 N
ATOM 3439 H LYS C 37 -12.553 17.396 -31.362 1.00 70.38 H
ATOM 3440 HA LYS C 37 -14.628 16.035 -30.775 1.00 81.92 H
ATOM 3441 HB2 LYS C 37 -14.812 17.356 -32.595 1.00 77.62 H
ATOM 3442 HB3 LYS C 37 -13.518 16.728 -33.271 1.00 77.62 H
ATOM 3443 HG2 LYS C 37 -14.698 14.855 -33.850 1.00 77.37 H
ATOM 3444 HG3 LYS C 37 -15.987 15.415 -33.110 1.00 77.37 H
ATOM 3445 HD2 LYS C 37 -16.523 16.076 -35.134 1.00 87.05 H
ATOM 3446 HD3 LYS C 37 -15.616 17.324 -34.754 1.00 87.05 H
ATOM 3447 HE2 LYS C 37 -13.859 16.477 -35.946 1.00103.94 H
ATOM 3448 HE3 LYS C 37 -14.643 15.120 -36.208 1.00103.94 H
ATOM 3449 HZ1 LYS C 37 -14.710 16.513 -38.042 1.00107.88 H
ATOM 3450 HZ2 LYS C 37 -16.056 16.249 -37.575 1.00107.88 H
ATOM 3451 HZ3 LYS C 37 -15.426 17.520 -37.285 1.00107.88 H
ATOM 3452 N CYS C 38 -12.411 14.171 -32.115 1.00 70.74 N
ATOM 3453 CA CYS C 38 -12.129 12.775 -32.418 1.00 69.21 C
ATOM 3454 C CYS C 38 -11.810 12.004 -31.155 1.00 74.65 C
ATOM 3455 O CYS C 38 -12.135 10.813 -31.037 1.00 68.70 O
ATOM 3456 CB CYS C 38 -10.985 12.704 -33.425 1.00 72.67 C
ATOM 3457 SG CYS C 38 -11.432 13.555 -34.989 1.00 80.03 S
ATOM 3458 H CYS C 38 -11.788 14.731 -32.312 1.00 84.91 H
ATOM 3459 HA CYS C 38 -12.898 12.351 -32.830 1.00 83.08 H
ATOM 3460 HB2 CYS C 38 -10.200 13.135 -33.053 1.00 87.23 H
ATOM 3461 HB3 CYS C 38 -10.790 11.775 -33.626 1.00 87.23 H
ATOM 3462 N LEU C 39 -11.203 12.681 -30.195 1.00 64.79 N
ATOM 3463 CA LEU C 39 -10.848 12.019 -28.957 1.00 69.51 C
ATOM 3464 C LEU C 39 -12.081 11.588 -28.179 1.00 66.04 C
ATOM 3465 O LEU C 39 -12.106 10.491 -27.613 1.00 70.07 O
ATOM 3466 CB LEU C 39 -9.986 12.955 -28.141 1.00 61.73 C
ATOM 3467 CG LEU C 39 -8.632 13.299 -28.738 1.00 72.83 C
ATOM 3468 CD1 LEU C 39 -7.936 14.299 -27.819 1.00 66.49 C
ATOM 3469 CD2 LEU C 39 -7.798 12.006 -28.929 1.00 81.17 C
ATOM 3470 H LEU C 39 -10.989 13.513 -30.236 1.00 77.78 H
ATOM 3471 HA LEU C 39 -10.340 11.215 -29.149 1.00 83.44 H
ATOM 3472 HB2 LEU C 39 -10.470 13.788 -28.025 1.00 74.10 H
ATOM 3473 HB3 LEU C 39 -9.824 12.543 -27.278 1.00 74.10 H
ATOM 3474 HG LEU C 39 -8.724 13.707 -29.613 1.00 87.42 H
ATOM 3475 HD11 LEU C 39 -7.064 14.513 -28.186 1.00 79.81 H
ATOM 3476 HD12 LEU C 39 -8.476 15.103 -27.760 1.00 79.81 H
ATOM 3477 HD13 LEU C 39 -7.836 13.903 -26.939 1.00 79.81 H
ATOM 3478 HD21 LEU C 39 -6.878 12.248 -29.116 1.00 97.42 H
ATOM 3479 HD22 LEU C 39 -7.843 11.478 -28.117 1.00 97.42 H
ATOM 3480 HD23 LEU C 39 -8.165 11.501 -29.672 1.00 97.42 H
ATOM 3481 N ILE C 40 -13.121 12.424 -28.139 1.00 65.06 N
ATOM 3482 CA ILE C 40 -14.227 12.040 -27.276 1.00 72.34 C
ATOM 3483 C ILE C 40 -15.071 10.993 -27.964 1.00 66.47 C
ATOM 3484 O ILE C 40 -15.858 10.298 -27.305 1.00 72.92 O
ATOM 3485 CB ILE C 40 -15.142 13.190 -26.869 1.00 62.45 C
ATOM 3486 CG1 ILE C 40 -15.544 13.952 -28.102 1.00 66.30 C
ATOM 3487 CG2 ILE C 40 -14.485 14.138 -25.932 1.00 65.33 C
ATOM 3488 CD1 ILE C 40 -16.643 14.903 -27.758 1.00 72.17 C
ATOM 3489 H ILE C 40 -13.201 13.163 -28.572 1.00 78.09 H
ATOM 3490 HA ILE C 40 -13.821 11.712 -26.458 1.00 86.83 H
ATOM 3491 HB ILE C 40 -15.909 12.802 -26.419 1.00 74.97 H
ATOM 3492 HG12 ILE C 40 -14.787 14.455 -28.440 1.00 79.59 H
ATOM 3493 HG13 ILE C 40 -15.862 13.335 -28.781 1.00 79.59 H
ATOM 3494 HG21 ILE C 40 -15.163 14.695 -25.519 1.00 78.42 H
ATOM 3495 HG22 ILE C 40 -14.013 13.633 -25.251 1.00 78.42 H
ATOM 3496 HG23 ILE C 40 -13.859 14.689 -26.428 1.00 78.42 H
ATOM 3497 HD11 ILE C 40 -16.813 15.478 -28.520 1.00 86.62 H
ATOM 3498 HD12 ILE C 40 -17.442 14.397 -27.540 1.00 86.62 H
ATOM 3499 HD13 ILE C 40 -16.371 15.437 -26.995 1.00 86.62 H
ATOM 3500 N GLN C 41 -14.921 10.872 -29.286 1.00 69.52 N
ATOM 3501 CA GLN C 41 -15.430 9.738 -30.035 1.00 79.00 C
ATOM 3502 C GLN C 41 -14.561 8.500 -29.852 1.00 89.67 C
ATOM 3503 O GLN C 41 -14.796 7.506 -30.550 1.00 82.83 O
ATOM 3504 CB GLN C 41 -15.528 10.070 -31.534 1.00 77.36 C
ATOM 3505 CG GLN C 41 -16.536 11.112 -31.851 1.00 69.45 C
ATOM 3506 CD GLN C 41 -16.848 11.215 -33.311 1.00 73.61 C
ATOM 3507 OE1 GLN C 41 -17.098 10.213 -34.026 1.00 90.29 O
ATOM 3508 NE2 GLN C 41 -16.853 12.454 -33.778 1.00 73.36 N
ATOM 3509 H GLN C 41 -14.517 11.452 -29.777 1.00 83.44 H
ATOM 3510 HA GLN C 41 -16.327 9.546 -29.722 1.00 94.82 H
ATOM 3511 HB2 GLN C 41 -14.664 10.390 -31.840 1.00 92.86 H
ATOM 3512 HB3 GLN C 41 -15.773 9.264 -32.017 1.00 92.86 H
ATOM 3513 HG2 GLN C 41 -17.361 10.902 -31.385 1.00 83.37 H
ATOM 3514 HG3 GLN C 41 -16.200 11.974 -31.557 1.00 83.37 H
ATOM 3515 HE21 GLN C 41 -16.686 13.113 -33.251 1.00 88.06 H
ATOM 3516 HE22 GLN C 41 -17.023 12.600 -34.608 1.00 88.06 H
ATOM 3517 N GLU C 42 -13.542 8.564 -28.972 1.00 84.77 N
ATOM 3518 CA GLU C 42 -12.659 7.429 -28.687 1.00 94.04 C
ATOM 3519 C GLU C 42 -11.863 7.030 -29.933 1.00 92.66 C
ATOM 3520 O GLU C 42 -11.611 5.856 -30.204 1.00 91.34 O
ATOM 3521 CB GLU C 42 -13.470 6.257 -28.120 1.00 87.87 C
ATOM 3522 CG GLU C 42 -14.083 6.544 -26.735 1.00103.80 C
ATOM 3523 CD GLU C 42 -15.416 5.813 -26.459 1.00115.27 C
ATOM 3524 OE1 GLU C 42 -15.565 4.606 -26.836 1.00106.17 O
ATOM 3525 OE2 GLU C 42 -16.300 6.487 -25.846 1.00116.27 O
ATOM 3526 H GLU C 42 -13.344 9.270 -28.523 1.00101.75 H
ATOM 3527 HA GLU C 42 -12.006 7.685 -28.016 1.00112.88 H
ATOM 3528 HB2 GLU C 42 -14.197 6.056 -28.730 1.00105.47 H
ATOM 3529 HB3 GLU C 42 -12.887 5.487 -28.033 1.00105.47 H
ATOM 3530 HG2 GLU C 42 -13.451 6.266 -26.054 1.00124.59 H
ATOM 3531 HG3 GLU C 42 -14.252 7.496 -26.663 1.00124.59 H
ATOM 3532 N LEU C 43 -11.477 8.026 -30.711 1.00 90.67 N
ATOM 3533 CA LEU C 43 -10.654 7.828 -31.890 1.00 91.78 C
ATOM 3534 C LEU C 43 -9.315 8.494 -31.629 1.00 95.12 C
ATOM 3535 O LEU C 43 -9.182 9.331 -30.730 1.00 88.40 O
ATOM 3536 CB LEU C 43 -11.305 8.422 -33.147 1.00 85.35 C
ATOM 3537 CG LEU C 43 -12.755 8.043 -33.466 1.00 90.23 C
ATOM 3538 CD1 LEU C 43 -13.319 8.733 -34.703 1.00 86.83 C
ATOM 3539 CD2 LEU C 43 -12.816 6.520 -33.643 1.00101.39 C
ATOM 3540 H LEU C 43 -11.686 8.849 -30.573 1.00108.83 H
ATOM 3541 HA LEU C 43 -10.531 6.882 -32.064 1.00110.16 H
ATOM 3542 HB2 LEU C 43 -11.284 9.387 -33.060 1.00102.44 H
ATOM 3543 HB3 LEU C 43 -10.773 8.146 -33.910 1.00102.44 H
ATOM 3544 HG LEU C 43 -13.314 8.341 -32.732 1.00108.29 H
ATOM 3545 HD11 LEU C 43 -14.258 8.507 -34.790 1.00104.22 H
ATOM 3546 HD12 LEU C 43 -13.216 9.692 -34.604 1.00104.22 H
ATOM 3547 HD13 LEU C 43 -12.832 8.427 -35.484 1.00104.22 H
ATOM 3548 HD21 LEU C 43 -13.707 6.272 -33.936 1.00121.70 H
ATOM 3549 HD22 LEU C 43 -12.163 6.253 -34.308 1.00121.70 H
ATOM 3550 HD23 LEU C 43 -12.617 6.095 -32.794 1.00121.70 H
ATOM 3551 N CYS C 44 -8.322 8.113 -32.427 1.00 98.06 N
ATOM 3552 CA CYS C 44 -6.966 8.647 -32.289 1.00104.37 C
ATOM 3553 C CYS C 44 -6.396 8.353 -30.907 1.00104.57 C
ATOM 3554 O CYS C 44 -5.737 9.197 -30.299 1.00108.76 O
ATOM 3555 CB CYS C 44 -6.922 10.154 -32.551 1.00 99.10 C
ATOM 3556 SG CYS C 44 -7.759 10.739 -34.068 1.00104.15 S
ATOM 3557 H CYS C 44 -8.407 7.541 -33.063 1.00117.70 H
ATOM 3558 HA CYS C 44 -6.410 8.205 -32.950 1.00125.26 H
ATOM 3559 HB2 CYS C 44 -7.344 10.603 -31.802 1.00118.95 H
ATOM 3560 HB3 CYS C 44 -5.992 10.422 -32.617 1.00118.95 H
ATOM 3561 N GLN C 45 -6.662 7.154 -30.398 1.00116.16 N
ATOM 3562 CA GLN C 45 -6.208 6.758 -29.077 1.00118.51 C
ATOM 3563 C GLN C 45 -5.382 5.480 -29.070 1.00131.32 C
ATOM 3564 O GLN C 45 -4.687 5.226 -28.082 1.00131.08 O
ATOM 3565 CB GLN C 45 -7.411 6.578 -28.136 1.00114.07 C
ATOM 3566 CG GLN C 45 -8.266 7.825 -27.953 1.00105.62 C
ATOM 3567 CD GLN C 45 -9.099 7.745 -26.690 1.00107.13 C
ATOM 3568 OE1 GLN C 45 -9.005 6.757 -25.952 1.00111.29 O
ATOM 3569 NE2 GLN C 45 -9.928 8.775 -26.431 1.00108.08 N
ATOM 3570 H GLN C 45 -7.111 6.546 -30.808 1.00139.42 H
ATOM 3571 HA GLN C 45 -5.652 7.463 -28.711 1.00142.24 H
ATOM 3572 HB2 GLN C 45 -7.983 5.882 -28.495 1.00136.91 H
ATOM 3573 HB3 GLN C 45 -7.082 6.318 -27.261 1.00136.91 H
ATOM 3574 HG2 GLN C 45 -7.690 8.603 -27.890 1.00126.77 H
ATOM 3575 HG3 GLN C 45 -8.866 7.916 -28.709 1.00126.77 H
ATOM 3576 HE21 GLN C 45 -9.968 9.442 -26.973 1.00129.72 H
ATOM 3577 HE22 GLN C 45 -10.417 8.766 -25.723 1.00129.72 H
ATOM 3578 N CYS C 46 -5.438 4.671 -30.127 1.00164.21 N
ATOM 3579 CA CYS C 46 -4.575 3.500 -30.218 1.00171.18 C
ATOM 3580 C CYS C 46 -3.137 3.922 -30.506 1.00169.66 C
ATOM 3581 O CYS C 46 -2.878 4.819 -31.318 1.00162.36 O
ATOM 3582 CB CYS C 46 -5.064 2.557 -31.316 1.00172.12 C
ATOM 3583 SG CYS C 46 -4.757 3.233 -32.972 1.00195.86 S
ATOM 3584 H CYS C 46 -5.963 4.779 -30.799 1.00197.08 H
ATOM 3585 HA CYS C 46 -4.597 3.021 -29.375 1.00205.44 H
ATOM 3586 HB2 CYS C 46 -4.596 1.710 -31.241 1.00206.57 H
ATOM 3587 HB3 CYS C 46 -6.019 2.419 -31.216 1.00206.57 H
ATOM 3588 N ARG C 47 -2.205 3.273 -29.841 1.00168.86 N
ATOM 3589 CA ARG C 47 -0.817 3.637 -30.038 1.00170.35 C
ATOM 3590 C ARG C 47 -0.260 2.935 -31.272 1.00176.28 C
ATOM 3591 O ARG C 47 -0.673 1.816 -31.600 1.00171.41 O
ATOM 3592 CB ARG C 47 0.001 3.267 -28.812 1.00171.13 C
ATOM 3593 CG ARG C 47 -0.093 1.796 -28.426 1.00173.27 C
ATOM 3594 CD ARG C 47 1.022 1.446 -27.443 1.00174.44 C
ATOM 3595 NE ARG C 47 1.136 2.461 -26.399 1.00180.55 N
ATOM 3596 CZ ARG C 47 2.169 2.595 -25.576 1.00174.68 C
ATOM 3597 NH1 ARG C 47 3.217 1.788 -25.639 1.00165.05 N
ATOM 3598 NH2 ARG C 47 2.152 3.570 -24.670 1.00164.12 N
ATOM 3599 H ARG C 47 -2.345 2.634 -29.282 1.00202.66 H
ATOM 3600 HA ARG C 47 -0.739 4.594 -30.173 1.00204.45 H
ATOM 3601 HB2 ARG C 47 0.934 3.466 -28.989 1.00205.38 H
ATOM 3602 HB3 ARG C 47 -0.313 3.791 -28.059 1.00205.38 H
ATOM 3603 HG2 ARG C 47 -0.949 1.623 -28.002 1.00207.95 H
ATOM 3604 HG3 ARG C 47 0.003 1.243 -29.217 1.00207.95 H
ATOM 3605 HD2 ARG C 47 0.827 0.594 -27.023 1.00209.36 H
ATOM 3606 HD3 ARG C 47 1.866 1.397 -27.918 1.00209.36 H
ATOM 3607 HE ARG C 47 0.484 3.014 -26.310 1.00216.69 H
ATOM 3608 HH11 ARG C 47 3.239 1.157 -26.224 1.00198.09 H
ATOM 3609 HH12 ARG C 47 3.875 1.893 -25.096 1.00198.09 H
ATOM 3610 HH21 ARG C 47 1.477 4.102 -24.623 1.00196.97 H
ATOM 3611 HH22 ARG C 47 2.814 3.668 -24.131 1.00196.97 H
ATOM 3612 N PRO C 48 0.688 3.589 -31.996 1.00171.08 N
ATOM 3613 CA PRO C 48 1.322 2.958 -33.150 1.00175.02 C
ATOM 3614 C PRO C 48 2.489 2.022 -32.822 1.00170.58 C
ATOM 3615 O PRO C 48 3.547 2.029 -33.450 1.00161.31 O
ATOM 3616 CB PRO C 48 1.800 4.201 -33.971 1.00164.30 C
ATOM 3617 CG PRO C 48 2.085 5.236 -32.920 1.00152.00 C
ATOM 3618 CD PRO C 48 1.100 4.993 -31.795 1.00155.49 C
ATOM 3619 HA PRO C 48 0.660 2.453 -33.647 1.00210.05 H
ATOM 3620 HB2 PRO C 48 2.599 3.983 -34.476 1.00197.19 H
ATOM 3621 HB3 PRO C 48 1.098 4.495 -34.573 1.00197.19 H
ATOM 3622 HG2 PRO C 48 2.996 5.134 -32.604 1.00182.43 H
ATOM 3623 HG3 PRO C 48 1.961 6.122 -33.295 1.00182.43 H
ATOM 3624 HD2 PRO C 48 1.528 5.106 -30.932 1.00186.62 H
ATOM 3625 HD3 PRO C 48 0.339 5.589 -31.868 1.00186.62 H
ATOM 3626 N GLY C 49 2.262 1.152 -31.823 1.00175.00 N
ATOM 3627 CA GLY C 49 3.285 0.208 -31.405 1.00164.01 C
ATOM 3628 C GLY C 49 2.784 -1.213 -31.279 1.00155.22 C
ATOM 3629 O GLY C 49 1.993 -1.496 -30.384 1.00151.50 O
ATOM 3630 H GLY C 49 1.526 1.096 -31.382 1.00210.03 H
ATOM 3631 HA2 GLY C 49 4.007 0.216 -32.053 1.00196.83 H
ATOM 3632 HA3 GLY C 49 3.634 0.481 -30.542 1.00196.83 H
ATOM 3633 N CYS C 53 -0.660 -1.059 -35.717 1.00172.39 N
ATOM 3634 CA CYS C 53 -1.556 0.031 -35.351 1.00186.69 C
ATOM 3635 C CYS C 53 -2.970 -0.258 -35.827 1.00178.93 C
ATOM 3636 O CYS C 53 -3.150 -0.797 -36.916 1.00181.30 O
ATOM 3637 CB CYS C 53 -1.077 1.347 -35.953 1.00183.88 C
ATOM 3638 SG CYS C 53 -2.067 2.764 -35.437 1.00187.94 S
ATOM 3639 H CYS C 53 0.148 -0.802 -35.848 1.00206.89 H
ATOM 3640 HA CYS C 53 -1.561 0.125 -34.386 1.00224.05 H
ATOM 3641 HB2 CYS C 53 -0.162 1.505 -35.675 1.00220.68 H
ATOM 3642 HB3 CYS C 53 -1.124 1.286 -36.920 1.00220.68 H
ATOM 3643 N SER C 54 -3.971 0.111 -35.023 1.00152.77 N
ATOM 3644 CA SER C 54 -5.356 -0.220 -35.339 1.00148.70 C
ATOM 3645 C SER C 54 -6.117 0.996 -35.863 1.00154.21 C
ATOM 3646 O SER C 54 -6.477 1.048 -37.045 1.00148.65 O
ATOM 3647 CB SER C 54 -6.048 -0.803 -34.101 1.00144.72 C
ATOM 3648 OG SER C 54 -5.858 0.020 -32.960 1.00146.75 O
ATOM 3649 H SER C 54 -3.871 0.553 -34.291 1.00183.35 H
ATOM 3650 HA SER C 54 -5.369 -0.888 -36.042 1.00178.46 H
ATOM 3651 HB2 SER C 54 -6.999 -0.876 -34.280 1.00173.69 H
ATOM 3652 HB3 SER C 54 -5.677 -1.680 -33.920 1.00173.69 H
ATOM 3653 HG SER C 54 -6.242 -0.320 -32.294 1.00176.13 H
ATOM 3654 N CYS C 55 -6.354 1.979 -34.995 1.00162.97 N
ATOM 3655 CA CYS C 55 -7.133 3.171 -35.318 1.00156.39 C
ATOM 3656 C CYS C 55 -6.377 4.181 -36.190 1.00151.31 C
ATOM 3657 O CYS C 55 -6.906 5.266 -36.446 1.00143.00 O
ATOM 3658 CB CYS C 55 -7.567 3.862 -34.023 1.00158.03 C
ATOM 3659 SG CYS C 55 -6.170 4.689 -33.200 1.00170.82 S
ATOM 3660 H CYS C 55 -6.064 1.978 -34.186 1.00195.58 H
ATOM 3661 HA CYS C 55 -7.920 2.890 -35.810 1.00187.69 H
ATOM 3662 HB2 CYS C 55 -8.239 4.531 -34.228 1.00189.66 H
ATOM 3663 HB3 CYS C 55 -7.932 3.201 -33.415 1.00189.66 H
ATOM 3664 N CYS C 56 -5.163 3.862 -36.650 1.00165.37 N
ATOM 3665 CA CYS C 56 -4.378 4.826 -37.420 1.00163.26 C
ATOM 3666 C CYS C 56 -5.191 5.445 -38.548 1.00147.03 C
ATOM 3667 O CYS C 56 -4.900 6.559 -39.006 1.00140.44 O
ATOM 3668 CB CYS C 56 -3.130 4.137 -37.985 1.00165.86 C
ATOM 3669 SG CYS C 56 -1.680 4.143 -36.881 1.00190.45 S
ATOM 3670 H CYS C 56 -4.777 3.103 -36.531 1.00198.47 H
ATOM 3671 HA CYS C 56 -4.093 5.543 -36.833 1.00195.93 H
ATOM 3672 HB2 CYS C 56 -3.350 3.210 -38.172 1.00199.06 H
ATOM 3673 HB3 CYS C 56 -2.874 4.589 -38.804 1.00199.06 H
ATOM 3674 N LYS C 57 -6.215 4.739 -39.002 1.00140.85 N
ATOM 3675 CA LYS C 57 -6.981 5.137 -40.168 1.00133.09 C
ATOM 3676 C LYS C 57 -8.307 5.776 -39.802 1.00130.30 C
ATOM 3677 O LYS C 57 -8.663 6.802 -40.386 1.00126.11 O
ATOM 3678 CB LYS C 57 -7.222 3.917 -41.059 1.00135.69 C
ATOM 3679 CG LYS C 57 -5.973 3.041 -41.244 1.00140.90 C
ATOM 3680 CD LYS C 57 -6.170 1.917 -42.279 1.00151.46 C
ATOM 3681 CE LYS C 57 -4.918 1.033 -42.435 1.00133.10 C
ATOM 3682 NZ LYS C 57 -5.089 -0.061 -43.446 1.00132.04 N
ATOM 3683 H LYS C 57 -6.491 4.008 -38.642 1.00169.05 H
ATOM 3684 HA LYS C 57 -6.477 5.786 -40.681 1.00159.74 H
ATOM 3685 HB2 LYS C 57 -7.914 3.368 -40.659 1.00162.85 H
ATOM 3686 HB3 LYS C 57 -7.504 4.221 -41.936 1.00162.85 H
ATOM 3687 HG2 LYS C 57 -5.238 3.598 -41.545 1.00169.11 H
ATOM 3688 HG3 LYS C 57 -5.749 2.628 -40.395 1.00169.11 H
ATOM 3689 HD2 LYS C 57 -6.905 1.351 -41.996 1.00181.78 H
ATOM 3690 HD3 LYS C 57 -6.370 2.312 -43.142 1.00181.78 H
ATOM 3691 HE2 LYS C 57 -4.175 1.588 -42.720 1.00159.74 H
ATOM 3692 HE3 LYS C 57 -4.715 0.621 -41.581 1.00159.74 H
ATOM 3693 HZ1 LYS C 57 -4.354 -0.563 -43.478 1.00158.47 H
ATOM 3694 HZ2 LYS C 57 -5.780 -0.575 -43.224 1.00158.47 H
ATOM 3695 HZ3 LYS C 57 -5.235 0.288 -44.251 1.00158.47 H
ATOM 3696 N GLU C 58 -9.053 5.188 -38.855 1.00127.00 N
ATOM 3697 CA GLU C 58 -10.280 5.822 -38.379 1.00119.90 C
ATOM 3698 C GLU C 58 -10.000 7.211 -37.823 1.00120.43 C
ATOM 3699 O GLU C 58 -10.884 8.077 -37.820 1.00113.64 O
ATOM 3700 CB GLU C 58 -10.954 4.962 -37.304 1.00123.45 C
ATOM 3701 CG GLU C 58 -11.529 3.663 -37.826 1.00139.89 C
ATOM 3702 CD GLU C 58 -12.339 2.888 -36.790 1.00133.66 C
ATOM 3703 OE1 GLU C 58 -12.520 3.408 -35.669 1.00115.99 O
ATOM 3704 OE2 GLU C 58 -12.798 1.759 -37.105 1.00141.64 O
ATOM 3705 H GLU C 58 -8.870 4.436 -38.481 1.00152.43 H
ATOM 3706 HA GLU C 58 -10.894 5.898 -39.127 1.00143.91 H
ATOM 3707 HB2 GLU C 58 -10.297 4.743 -36.625 1.00148.17 H
ATOM 3708 HB3 GLU C 58 -11.681 5.470 -36.911 1.00148.17 H
ATOM 3709 HG2 GLU C 58 -12.116 3.858 -38.573 1.00167.89 H
ATOM 3710 HG3 GLU C 58 -10.800 3.093 -38.117 1.00167.89 H
ATOM 3711 N CYS C 59 -8.784 7.432 -37.328 1.00121.74 N
ATOM 3712 CA CYS C 59 -8.384 8.768 -36.903 1.00110.05 C
ATOM 3713 C CYS C 59 -8.290 9.717 -38.094 1.00107.69 C
ATOM 3714 O CYS C 59 -8.816 10.835 -38.063 1.00100.83 O
ATOM 3715 CB CYS C 59 -7.048 8.689 -36.164 1.00113.94 C
ATOM 3716 SG CYS C 59 -6.456 10.282 -35.569 1.00112.62 S
ATOM 3717 H CYS C 59 -8.178 6.831 -37.229 1.00146.11 H
ATOM 3718 HA CYS C 59 -9.049 9.123 -36.293 1.00132.08 H
ATOM 3719 HB2 CYS C 59 -7.150 8.105 -35.397 1.00136.75 H
ATOM 3720 HB3 CYS C 59 -6.378 8.330 -36.768 1.00136.75 H
ATOM 3721 N MET C 60 -7.620 9.291 -39.160 1.00120.88 N
ATOM 3722 CA MET C 60 -7.488 10.157 -40.324 1.00119.51 C
ATOM 3723 C MET C 60 -8.854 10.486 -40.926 1.00113.10 C
ATOM 3724 O MET C 60 -9.087 11.611 -41.390 1.00106.24 O
ATOM 3725 CB MET C 60 -6.567 9.474 -41.331 1.00124.01 C
ATOM 3726 CG MET C 60 -6.442 10.176 -42.661 1.00124.94 C
ATOM 3727 SD MET C 60 -5.068 9.553 -43.688 1.00147.91 S
ATOM 3728 CE MET C 60 -4.981 7.864 -43.101 1.00121.78 C
ATOM 3729 H MET C 60 -7.241 8.523 -39.233 1.00145.08 H
ATOM 3730 HA MET C 60 -7.079 10.999 -40.070 1.00143.43 H
ATOM 3731 HB2 MET C 60 -5.678 9.419 -40.946 1.00148.84 H
ATOM 3732 HB3 MET C 60 -6.908 8.582 -41.504 1.00148.84 H
ATOM 3733 HG2 MET C 60 -7.265 10.052 -43.160 1.00149.95 H
ATOM 3734 HG3 MET C 60 -6.290 11.121 -42.503 1.00149.95 H
ATOM 3735 HE1 MET C 60 -4.425 7.348 -43.706 1.00146.15 H
ATOM 3736 HE2 MET C 60 -4.596 7.858 -42.211 1.00146.15 H
ATOM 3737 HE3 MET C 60 -5.876 7.492 -43.077 1.00146.15 H
ATOM 3738 N LEU C 61 -9.772 9.517 -40.916 1.00112.85 N
ATOM 3739 CA LEU C 61 -11.131 9.765 -41.390 1.00113.18 C
ATOM 3740 C LEU C 61 -11.802 10.876 -40.588 1.00110.05 C
ATOM 3741 O LEU C 61 -12.481 11.746 -41.149 1.00 98.98 O
ATOM 3742 CB LEU C 61 -11.947 8.472 -41.302 1.00110.26 C
ATOM 3743 CG LEU C 61 -13.418 8.549 -41.729 1.00112.96 C
ATOM 3744 CD1 LEU C 61 -13.588 8.758 -43.256 1.00110.44 C
ATOM 3745 CD2 LEU C 61 -14.199 7.281 -41.295 1.00113.29 C
ATOM 3746 H LEU C 61 -9.634 8.714 -40.641 1.00135.45 H
ATOM 3747 HA LEU C 61 -11.098 10.046 -42.318 1.00135.84 H
ATOM 3748 HB2 LEU C 61 -11.521 7.810 -41.870 1.00132.33 H
ATOM 3749 HB3 LEU C 61 -11.935 8.173 -40.379 1.00132.33 H
ATOM 3750 HG LEU C 61 -13.794 9.324 -41.283 1.00135.58 H
ATOM 3751 HD11 LEU C 61 -14.534 8.832 -43.461 1.00132.55 H
ATOM 3752 HD12 LEU C 61 -13.129 9.572 -43.516 1.00132.55 H
ATOM 3753 HD13 LEU C 61 -13.206 7.999 -43.723 1.00132.55 H
ATOM 3754 HD21 LEU C 61 -15.116 7.355 -41.601 1.00135.97 H
ATOM 3755 HD22 LEU C 61 -13.779 6.501 -41.691 1.00135.97 H
ATOM 3756 HD23 LEU C 61 -14.177 7.213 -40.328 1.00135.97 H
ATOM 3757 N CYS C 62 -11.633 10.855 -39.272 1.00101.07 N
ATOM 3758 CA CYS C 62 -12.286 11.847 -38.429 1.00 98.15 C
ATOM 3759 C CYS C 62 -11.687 13.236 -38.615 1.00 96.01 C
ATOM 3760 O CYS C 62 -12.410 14.238 -38.536 1.00 94.75 O
ATOM 3761 CB CYS C 62 -12.191 11.386 -36.977 1.00 99.13 C
ATOM 3762 SG CYS C 62 -12.979 12.455 -35.752 1.00 88.39 S
ATOM 3763 H CYS C 62 -11.150 10.285 -38.846 1.00121.31 H
ATOM 3764 HA CYS C 62 -13.224 11.920 -38.666 1.00117.81 H
ATOM 3765 HB2 CYS C 62 -12.610 10.514 -36.908 1.00118.98 H
ATOM 3766 HB3 CYS C 62 -11.252 11.323 -36.741 1.00118.98 H
ATOM 3767 N LEU C 63 -10.385 13.319 -38.882 1.00 98.93 N
ATOM 3768 CA LEU C 63 -9.755 14.621 -39.042 1.00 93.22 C
ATOM 3769 C LEU C 63 -9.958 15.191 -40.433 1.00105.14 C
ATOM 3770 O LEU C 63 -9.913 16.412 -40.597 1.00110.90 O
ATOM 3771 CB LEU C 63 -8.261 14.535 -38.771 1.00 94.50 C
ATOM 3772 CG LEU C 63 -7.870 14.109 -37.367 1.00 95.72 C
ATOM 3773 CD1 LEU C 63 -6.354 14.111 -37.183 1.00103.27 C
ATOM 3774 CD2 LEU C 63 -8.550 15.032 -36.383 1.00 83.40 C
ATOM 3775 H LEU C 63 -9.855 12.647 -38.973 1.00118.74 H
ATOM 3776 HA LEU C 63 -10.156 15.219 -38.393 1.00111.88 H
ATOM 3777 HB2 LEU C 63 -7.878 13.890 -39.386 1.00113.43 H
ATOM 3778 HB3 LEU C 63 -7.874 15.411 -38.926 1.00113.43 H
ATOM 3779 HG LEU C 63 -8.158 13.197 -37.201 1.00114.89 H
ATOM 3780 HD11 LEU C 63 -6.151 14.165 -36.236 1.00123.94 H
ATOM 3781 HD12 LEU C 63 -5.990 13.292 -37.554 1.00123.94 H
ATOM 3782 HD13 LEU C 63 -5.981 14.878 -37.646 1.00123.94 H
ATOM 3783 HD21 LEU C 63 -8.225 14.837 -35.490 1.00100.10 H
ATOM 3784 HD22 LEU C 63 -8.343 15.951 -36.617 1.00100.10 H
ATOM 3785 HD23 LEU C 63 -9.508 14.889 -36.425 1.00100.10 H
ATOM 3786 N GLY C 64 -10.150 14.343 -41.436 1.00111.52 N
ATOM 3787 CA GLY C 64 -10.437 14.853 -42.769 1.00116.32 C
ATOM 3788 C GLY C 64 -9.314 15.720 -43.304 1.00114.89 C
ATOM 3789 O GLY C 64 -8.140 15.327 -43.292 1.00112.46 O
ATOM 3790 H GLY C 64 -10.119 13.485 -41.374 1.00133.85 H
ATOM 3791 HA2 GLY C 64 -10.566 14.109 -43.378 1.00139.61 H
ATOM 3792 HA3 GLY C 64 -11.248 15.384 -42.743 1.00139.61 H
ATOM 3793 N ALA C 65 -9.679 16.918 -43.788 1.00117.99 N
ATOM 3794 CA ALA C 65 -8.714 17.780 -44.472 1.00124.18 C
ATOM 3795 C ALA C 65 -7.581 18.184 -43.543 1.00130.11 C
ATOM 3796 O ALA C 65 -6.466 18.480 -44.003 1.00126.74 O
ATOM 3797 CB ALA C 65 -9.406 19.031 -45.016 1.00121.05 C
ATOM 3798 H ALA C 65 -10.471 17.248 -43.732 1.00141.62 H
ATOM 3799 HA ALA C 65 -8.343 17.291 -45.223 1.00149.05 H
ATOM 3800 HB1 ALA C 65 -8.749 19.584 -45.468 1.00145.29 H
ATOM 3801 HB2 ALA C 65 -10.098 18.763 -45.641 1.00145.29 H
ATOM 3802 HB3 ALA C 65 -9.799 19.521 -44.277 1.00145.29 H
ATOM 3803 N LEU C 66 -7.848 18.184 -42.240 1.00113.06 N
ATOM 3804 CA LEU C 66 -6.908 18.611 -41.213 1.00113.27 C
ATOM 3805 C LEU C 66 -5.993 17.487 -40.739 1.00111.50 C
ATOM 3806 O LEU C 66 -5.240 17.674 -39.775 1.00110.17 O
ATOM 3807 CB LEU C 66 -7.669 19.192 -40.017 1.00102.85 C
ATOM 3808 CG LEU C 66 -8.199 20.621 -40.149 1.00103.07 C
ATOM 3809 CD1 LEU C 66 -8.985 21.040 -38.908 1.00 91.61 C
ATOM 3810 CD2 LEU C 66 -7.053 21.596 -40.367 1.00113.67 C
ATOM 3811 H LEU C 66 -8.602 17.929 -41.913 1.00135.69 H
ATOM 3812 HA LEU C 66 -6.347 19.310 -41.585 1.00135.95 H
ATOM 3813 HB2 LEU C 66 -8.435 18.622 -39.848 1.00123.44 H
ATOM 3814 HB3 LEU C 66 -7.073 19.183 -39.252 1.00123.44 H
ATOM 3815 HG LEU C 66 -8.796 20.648 -40.913 1.00123.70 H
ATOM 3816 HD11 LEU C 66 -9.315 21.944 -39.033 1.00109.95 H
ATOM 3817 HD12 LEU C 66 -9.729 20.431 -38.784 1.00109.95 H
ATOM 3818 HD13 LEU C 66 -8.398 21.007 -38.136 1.00109.95 H
ATOM 3819 HD21 LEU C 66 -7.393 22.502 -40.299 1.00136.43 H
ATOM 3820 HD22 LEU C 66 -6.377 21.445 -39.688 1.00136.43 H
ATOM 3821 HD23 LEU C 66 -6.677 21.449 -41.248 1.00136.43 H
ATOM 3822 N TRP C 67 -6.038 16.330 -41.389 1.00112.75 N
ATOM 3823 CA TRP C 67 -5.063 15.297 -41.080 1.00115.67 C
ATOM 3824 C TRP C 67 -3.648 15.794 -41.316 1.00120.45 C
ATOM 3825 O TRP C 67 -2.754 15.545 -40.501 1.00119.84 O
ATOM 3826 CB TRP C 67 -5.322 14.068 -41.928 1.00120.33 C
ATOM 3827 CG TRP C 67 -4.259 13.022 -41.810 1.00126.87 C
ATOM 3828 CD1 TRP C 67 -3.304 12.720 -42.738 1.00122.91 C
ATOM 3829 CD2 TRP C 67 -4.044 12.123 -40.704 1.00124.48 C
ATOM 3830 NE1 TRP C 67 -2.518 11.684 -42.286 1.00127.57 N
ATOM 3831 CE2 TRP C 67 -2.951 11.301 -41.041 1.00129.57 C
ATOM 3832 CE3 TRP C 67 -4.669 11.935 -39.467 1.00124.66 C
ATOM 3833 CZ2 TRP C 67 -2.472 10.300 -40.184 1.00125.75 C
ATOM 3834 CZ3 TRP C 67 -4.194 10.935 -38.620 1.00123.93 C
ATOM 3835 CH2 TRP C 67 -3.108 10.135 -38.984 1.00123.91 C
ATOM 3836 H TRP C 67 -6.608 16.124 -41.998 1.00135.32 H
ATOM 3837 HA TRP C 67 -5.155 15.052 -40.145 1.00138.83 H
ATOM 3838 HB2 TRP C 67 -6.162 13.670 -41.651 1.00144.42 H
ATOM 3839 HB3 TRP C 67 -5.373 14.336 -42.858 1.00144.42 H
ATOM 3840 HD1 TRP C 67 -3.199 13.151 -43.556 1.00147.51 H
ATOM 3841 HE1 TRP C 67 -1.860 11.333 -42.714 1.00153.11 H
ATOM 3842 HE3 TRP C 67 -5.388 12.467 -39.214 1.00149.61 H
ATOM 3843 HZ2 TRP C 67 -1.748 9.768 -40.422 1.00150.92 H
ATOM 3844 HZ3 TRP C 67 -4.607 10.798 -37.798 1.00148.73 H
ATOM 3845 HH2 TRP C 67 -2.811 9.476 -38.398 1.00148.71 H
ATOM 3846 N ASP C 68 -3.424 16.482 -42.442 1.00125.62 N
ATOM 3847 CA ASP C 68 -2.122 17.085 -42.713 1.00131.33 C
ATOM 3848 C ASP C 68 -1.691 17.989 -41.560 1.00125.54 C
ATOM 3849 O ASP C 68 -0.663 17.753 -40.915 1.00116.84 O
ATOM 3850 CB ASP C 68 -2.175 17.871 -44.029 1.00124.32 C
ATOM 3851 CG ASP C 68 -2.471 16.996 -45.210 1.00141.48 C
ATOM 3852 OD1 ASP C 68 -2.310 15.767 -45.077 1.00149.96 O
ATOM 3853 OD2 ASP C 68 -2.838 17.536 -46.275 1.00147.81 O
ATOM 3854 H ASP C 68 -4.008 16.612 -43.059 1.00150.77 H
ATOM 3855 HA ASP C 68 -1.462 16.381 -42.809 1.00157.63 H
ATOM 3856 HB2 ASP C 68 -2.873 18.542 -43.970 1.00149.21 H
ATOM 3857 HB3 ASP C 68 -1.317 18.298 -44.179 1.00149.21 H
ATOM 3858 N GLU C 69 -2.505 19.005 -41.256 1.00119.82 N
ATOM 3859 CA GLU C 69 -2.136 20.083 -40.346 1.00117.70 C
ATOM 3860 C GLU C 69 -2.206 19.682 -38.876 1.00113.90 C
ATOM 3861 O GLU C 69 -1.720 20.433 -38.016 1.00103.09 O
ATOM 3862 CB GLU C 69 -3.045 21.295 -40.617 1.00113.71 C
ATOM 3863 CG GLU C 69 -2.920 21.898 -42.057 1.00126.86 C
ATOM 3864 CD GLU C 69 -3.610 21.060 -43.166 1.00131.27 C
ATOM 3865 OE1 GLU C 69 -4.270 20.054 -42.831 1.00126.84 O
ATOM 3866 OE2 GLU C 69 -3.485 21.390 -44.379 1.00141.02 O
ATOM 3867 H GLU C 69 -3.299 19.091 -41.574 1.00143.80 H
ATOM 3868 HA GLU C 69 -1.219 20.349 -40.514 1.00141.26 H
ATOM 3869 HB2 GLU C 69 -3.968 21.022 -40.494 1.00136.47 H
ATOM 3870 HB3 GLU C 69 -2.820 21.997 -39.986 1.00136.47 H
ATOM 3871 HG2 GLU C 69 -3.326 22.779 -42.061 1.00152.25 H
ATOM 3872 HG3 GLU C 69 -1.979 21.965 -42.284 1.00152.25 H
ATOM 3873 N CYS C 70 -2.765 18.505 -38.572 1.00109.58 N
ATOM 3874 CA CYS C 70 -3.036 18.132 -37.195 1.00107.45 C
ATOM 3875 C CYS C 70 -2.598 16.731 -36.817 1.00104.53 C
ATOM 3876 O CYS C 70 -2.815 16.337 -35.667 1.00 90.51 O
ATOM 3877 CB CYS C 70 -4.533 18.247 -36.887 1.00 94.56 C
ATOM 3878 SG CYS C 70 -5.258 19.894 -37.183 1.00 93.67 S
ATOM 3879 H CYS C 70 -2.994 17.912 -39.150 1.00131.52 H
ATOM 3880 HA CYS C 70 -2.546 18.756 -36.636 1.00128.96 H
ATOM 3881 HB2 CYS C 70 -5.011 17.614 -37.446 1.00113.50 H
ATOM 3882 HB3 CYS C 70 -4.671 18.032 -35.951 1.00113.50 H
ATOM 3883 N CYS C 71 -2.000 15.969 -37.735 1.00106.22 N
ATOM 3884 CA CYS C 71 -1.539 14.636 -37.377 1.00107.92 C
ATOM 3885 C CYS C 71 -0.538 14.694 -36.233 1.00109.78 C
ATOM 3886 O CYS C 71 -0.515 13.791 -35.389 1.00110.42 O
ATOM 3887 CB CYS C 71 -0.924 13.954 -38.598 1.00112.92 C
ATOM 3888 SG CYS C 71 0.756 14.539 -39.001 1.00128.12 S
ATOM 3889 H CYS C 71 -1.853 16.199 -38.551 1.00127.49 H
ATOM 3890 HA CYS C 71 -2.295 14.100 -37.089 1.00129.53 H
ATOM 3891 HB2 CYS C 71 -0.873 13.001 -38.429 1.00135.53 H
ATOM 3892 HB3 CYS C 71 -1.490 14.125 -39.368 1.00135.53 H
ATOM 3893 N ASP C 72 0.291 15.748 -36.185 1.00117.68 N
ATOM 3894 CA ASP C 72 1.315 15.834 -35.148 1.00122.25 C
ATOM 3895 C ASP C 72 0.677 15.997 -33.783 1.00120.83 C
ATOM 3896 O ASP C 72 1.251 15.580 -32.770 1.00123.94 O
ATOM 3897 CB ASP C 72 2.279 16.995 -35.420 1.00136.55 C
ATOM 3898 CG ASP C 72 3.484 17.014 -34.455 1.00146.80 C
ATOM 3899 OD1 ASP C 72 3.621 16.087 -33.615 1.00132.44 O
ATOM 3900 OD2 ASP C 72 4.293 17.971 -34.545 1.00167.89 O
ATOM 3901 H ASP C 72 0.277 16.412 -36.732 1.00141.24 H
ATOM 3902 HA ASP C 72 1.839 15.018 -35.161 1.00146.72 H
ATOM 3903 HB2 ASP C 72 2.621 16.916 -36.324 1.00163.89 H
ATOM 3904 HB3 ASP C 72 1.801 17.833 -35.318 1.00163.89 H
ATOM 3905 N CYS C 73 -0.519 16.580 -33.740 1.00106.32 N
ATOM 3906 CA CYS C 73 -1.198 16.739 -32.468 1.00 97.93 C
ATOM 3907 C CYS C 73 -1.439 15.409 -31.788 1.00 98.09 C
ATOM 3908 O CYS C 73 -1.590 15.361 -30.567 1.00 95.10 O
ATOM 3909 CB CYS C 73 -2.524 17.447 -32.663 1.00 93.48 C
ATOM 3910 SG CYS C 73 -2.363 19.164 -33.162 1.00118.73 S
ATOM 3911 H CYS C 73 -0.947 16.884 -34.421 1.00127.61 H
ATOM 3912 HA CYS C 73 -0.644 17.287 -31.891 1.00117.54 H
ATOM 3913 HB2 CYS C 73 -3.026 16.985 -33.352 1.00112.21 H
ATOM 3914 HB3 CYS C 73 -3.014 17.428 -31.826 1.00112.21 H
ATOM 3915 N VAL C 74 -1.491 14.329 -32.548 1.00104.82 N
ATOM 3916 CA VAL C 74 -1.571 12.996 -31.978 1.00107.95 C
ATOM 3917 C VAL C 74 -0.407 12.124 -32.425 1.00117.80 C
ATOM 3918 O VAL C 74 -0.414 10.921 -32.178 1.00112.41 O
ATOM 3919 CB VAL C 74 -2.917 12.341 -32.332 1.00108.30 C
ATOM 3920 CG1 VAL C 74 -4.052 13.034 -31.583 1.00 99.14 C
ATOM 3921 CG2 VAL C 74 -3.117 12.388 -33.868 1.00104.73 C
ATOM 3922 H VAL C 74 -1.482 14.343 -33.408 1.00125.81 H
ATOM 3923 HA VAL C 74 -1.516 13.066 -31.012 1.00129.56 H
ATOM 3924 HB VAL C 74 -2.925 11.411 -32.057 1.00129.98 H
ATOM 3925 HG11 VAL C 74 -4.892 12.612 -31.822 1.00119.00 H
ATOM 3926 HG12 VAL C 74 -3.899 12.951 -30.629 1.00119.00 H
ATOM 3927 HG13 VAL C 74 -4.070 13.971 -31.834 1.00119.00 H
ATOM 3928 HG21 VAL C 74 -3.929 11.909 -34.095 1.00125.69 H
ATOM 3929 HG22 VAL C 74 -3.188 13.313 -34.149 1.00125.69 H
ATOM 3930 HG23 VAL C 74 -2.355 11.969 -34.298 1.00125.69 H
ATOM 3931 N GLY C 75 0.581 12.708 -33.106 1.00136.48 N
ATOM 3932 CA GLY C 75 1.772 11.987 -33.508 1.00142.02 C
ATOM 3933 C GLY C 75 1.567 10.911 -34.547 1.00145.27 C
ATOM 3934 O GLY C 75 2.513 10.178 -34.850 1.00156.39 O
ATOM 3935 H GLY C 75 0.579 13.533 -33.349 1.00163.80 H
ATOM 3936 HA2 GLY C 75 2.410 12.624 -33.868 1.00170.45 H
ATOM 3937 HA3 GLY C 75 2.156 11.566 -32.722 1.00170.45 H
ATOM 3938 N MET C 76 0.371 10.801 -35.119 1.00119.34 N
ATOM 3939 CA MET C 76 0.083 9.768 -36.110 1.00118.89 C
ATOM 3940 C MET C 76 0.670 10.141 -37.477 1.00123.28 C
ATOM 3941 O MET C 76 -0.043 10.336 -38.459 1.00126.70 O
ATOM 3942 CB MET C 76 -1.424 9.548 -36.189 1.00117.37 C
ATOM 3943 CG MET C 76 -2.057 9.040 -34.883 1.00115.69 C
ATOM 3944 SD MET C 76 -3.153 7.621 -35.130 1.00128.85 S
ATOM 3945 CE MET C 76 -3.333 6.961 -33.473 1.00119.31 C
ATOM 3946 H MET C 76 -0.295 11.316 -34.949 1.00143.23 H
ATOM 3947 HA MET C 76 0.498 8.940 -35.824 1.00142.70 H
ATOM 3948 HB2 MET C 76 -1.849 10.390 -36.414 1.00140.87 H
ATOM 3949 HB3 MET C 76 -1.605 8.890 -36.879 1.00140.87 H
ATOM 3950 HG2 MET C 76 -1.352 8.770 -34.275 1.00138.85 H
ATOM 3951 HG3 MET C 76 -2.580 9.755 -34.488 1.00138.85 H
ATOM 3952 HE1 MET C 76 -3.636 6.041 -33.530 1.00143.20 H
ATOM 3953 HE2 MET C 76 -2.475 6.999 -33.022 1.00143.20 H
ATOM 3954 HE3 MET C 76 -3.985 7.493 -32.990 1.00143.20 H
ATOM 3955 N CYS C 77 2.004 10.216 -37.529 1.00142.86 N
ATOM 3956 CA CYS C 77 2.717 10.514 -38.771 1.00149.47 C
ATOM 3957 C CYS C 77 4.223 10.597 -38.550 1.00157.16 C
ATOM 3958 O CYS C 77 4.782 9.846 -37.755 1.00159.10 O
ATOM 3959 CB CYS C 77 2.205 11.826 -39.371 1.00151.64 C
ATOM 3960 SG CYS C 77 2.072 13.203 -38.172 1.00156.69 S
ATOM 3961 H CYS C 77 2.521 10.096 -36.853 1.00171.45 H
ATOM 3962 HA CYS C 77 2.552 9.798 -39.404 1.00179.39 H
ATOM 3963 HB2 CYS C 77 2.815 12.105 -40.071 1.00181.99 H
ATOM 3964 HB3 CYS C 77 1.322 11.674 -39.741 1.00181.99 H
TER 3965 CYS C 77
TER 4660 ASN D 78
HETATM 4663 CA CA C 101 -6.131 20.674 -45.527 1.00126.59 CA
HETATM 4794 O HOH C 201 -14.655 20.817 -38.398 1.00 80.34 O
HETATM 4795 O HOH C 202 -9.902 21.906 -35.214 1.00 75.47 O
HETATM 4796 O HOH C 203 -14.258 22.116 -35.596 1.00 76.50 O
HETATM 4797 O HOH C 204 -9.572 24.617 -32.978 1.00 71.53 O
HETATM 4798 O HOH C 205 -8.820 18.698 -25.610 1.00 55.95 O
HETATM 4799 O HOH C 206 -18.389 7.410 -33.219 1.00 76.00 O
CONECT 62 1092
CONECT 274 4661
CONECT 320 4661
CONECT 321 4661
CONECT 532 1616
CONECT 597 1633
CONECT 1082 2696
CONECT 1092 62
CONECT 1616 532
CONECT 1633 597
CONECT 1690 2706
CONECT 1902 4662
CONECT 1948 4662
CONECT 1949 4662
CONECT 2160 3230
CONECT 2211 3247
CONECT 2696 1082
CONECT 2706 1690
CONECT 3230 2160
CONECT 3247 2211
CONECT 3290 3910
CONECT 3365 3878
CONECT 3457 3762
CONECT 3556 3716
CONECT 3583 3659
CONECT 3638 3669
CONECT 3659 3583
CONECT 3669 3638
CONECT 3716 3556
CONECT 3762 3457
CONECT 3796 4663
CONECT 3866 4663
CONECT 3878 3365
CONECT 3888 3960
CONECT 3910 3290
CONECT 3960 3888
CONECT 3978 4591
CONECT 4053 4559
CONECT 4145 4443
CONECT 4244 4397
CONECT 4271 4340
CONECT 4319 4350
CONECT 4340 4271
CONECT 4350 4319
CONECT 4397 4244
CONECT 4443 4145
CONECT 4477 4664
CONECT 4546 4664
CONECT 4547 4664
CONECT 4559 4053
CONECT 4569 4641
CONECT 4591 3978
CONECT 4641 4569
CONECT 4661 274 320 321 4666
CONECT 4661 4722 4729 4794 4796
CONECT 4662 1902 1948 1949 4771
CONECT 4662 4778 4785 4808 4809
CONECT 4663 3796 3866
CONECT 4664 4477 4546 4547 4807
CONECT 4664 4813
CONECT 4666 4661
CONECT 4722 4661
CONECT 4729 4661
CONECT 4771 4662
CONECT 4778 4662
CONECT 4785 4662
CONECT 4794 4661
CONECT 4796 4661
CONECT 4807 4664
CONECT 4808 4662
CONECT 4809 4662
CONECT 4813 4664
MASTER 444 0 4 13 14 0 0 6 2527 4 72 32
END