HEADER METALLOTHIONEIN 24-JUN-99 1QJK TITLE METALLOTHIONEIN MTA FROM SEA URCHIN (ALPHA DOMAIN) COMPND MOL_ID: 1; COMPND 2 MOLECULE: METALLOTHIONEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: ALPHA DOMAIN; COMPND 5 ENGINEERED: YES; COMPND 6 BIOLOGICAL_UNIT: MONOMERIC; COMPND 7 OTHER_DETAILS: CADMIUM 4-METAL CLUSTER SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STRONGYLOCENTROTUS PURPURATUS; SOURCE 3 ORGANISM_COMMON: PURPLE SEA URCHIN; SOURCE 4 ORGANISM_TAXID: 7668; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) KEYWDS METALLOTHIONEIN, METAL-BINDING, DETOXIFICATION, RADICAL KEYWDS 2 SCAVENGER EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR R.RIEK,B.PRECHEUR,Y.WANG,E.A.MACKAY,G.WIDER,P.GUNTERT,A.LIU, AUTHOR 2 J.H.R.KAEGI,K.WUTHRICH REVDAT 2 24-FEB-09 1QJK 1 VERSN REVDAT 1 31-AUG-99 1QJK 0 JRNL AUTH R.RIEK,B.PRECHEUR,Y.WANG,E.A.MACKAY,G.WIDER, JRNL AUTH 2 P.GUNTERT,A.LIU,J.H.R.KAEGI,K.WUTHRICH JRNL TITL NMR STRUCTURE OF THE SEA URCHIN JRNL TITL 2 (STRONGYLOCENTROTUS PURPURATUS) METALLOTHIONEIN JRNL TITL 3 MTA JRNL REF J.MOL.BIOL. V. 291 417 1999 JRNL REFN ISSN 0022-2836 0070 JRNL PMID 10438629 JRNL DOI 10.1006/JMBI.1999.2967 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH B.A.MESSERLE,A.SCHAFFER,M.VASAK,J.H.R.KAEGI, REMARK 1 AUTH 2 K.WUTHRICH REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF HUMAN REMARK 1 TITL 2 [113CD7]-METALLOTHIONEIN-2 IN SOLUTION DETERMINED REMARK 1 TITL 3 BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY REMARK 1 REF J.MOL.BIOL. V. 214 765 1990 REMARK 1 REFN ISSN 0022-2836 0070 REMARK 1 PMID 2388267 REMARK 1 DOI 10.1016/0022-2836(90)90291-S REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA (VERSION 1.1) 1.1) REMARK 3 AUTHORS : GUNTERT REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1QJK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 24-JUN-99. REMARK 100 THE PDBE ID CODE IS EBI-2870. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 288 REMARK 210 PH : 7.0 REMARK 210 IONIC STRENGTH : 50 MM NACL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 90% WATER/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 750; 500 REMARK 210 SPECTROMETER MODEL : UNITY+ 750; AMX500 REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : NULL REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. 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 O GLY A 26 - H CYS A 29 1.59 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 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 ASP A 3 74.72 -173.31 REMARK 500 CYS A 29 34.04 -143.45 REMARK 500 LYS A 30 52.03 -152.17 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 CD A 104 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 6 SG REMARK 620 2 CYS A 28 SG 103.3 REMARK 620 3 CYS A 29 SG 100.2 127.4 REMARK 620 4 CYS A 28 O 165.1 77.9 68.6 REMARK 620 5 CYS A 34 SG 117.3 108.1 101.5 75.6 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 105 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 23 SG REMARK 620 2 CYS A 22 SG 117.9 REMARK 620 3 CYS A 28 SG 108.9 115.4 REMARK 620 4 CYS A 17 SG 101.2 104.3 107.6 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 106 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 9 SG REMARK 620 2 CYS A 23 SG 104.5 REMARK 620 3 CYS A 6 SG 120.6 104.1 REMARK 620 4 CYS A 15 SG 99.3 109.7 117.9 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 107 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 15 SG REMARK 620 2 CYS A 8 SG 99.2 REMARK 620 3 CYS A 34 SG 97.7 98.0 REMARK 620 4 CYS A 35 SG 114.7 123.0 119.5 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 104 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 105 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 106 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 107 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4MT2 RELATED DB: PDB REMARK 900 RELATED ID: 1QJL RELATED DB: PDB REMARK 900 REMARK 900 THE NMR CHEMICAL SHIFTS ARE DEPOSITED WITH THE REMARK 900 BIOMAGRESBANK (BMRB). DBREF 1QJK A 2 37 UNP P04734 MTA_STRPU 2 37 SEQADV 1QJK THR A 10 UNP P04734 LYS 10 CONFLICT SEQADV 1QJK VAL A 24 UNP P04734 LYS 24 CONFLICT SEQRES 1 A 36 PRO ASP VAL LYS CYS VAL CYS CYS THR GLU GLY LYS GLU SEQRES 2 A 36 CYS ALA CYS PHE GLY GLN ASP CYS CYS VAL THR GLY GLU SEQRES 3 A 36 CYS CYS LYS ASP GLY THR CYS CYS GLY ILE HET CD A 104 1 HET CD A 105 1 HET CD A 106 1 HET CD A 107 1 HETNAM CD CADMIUM ION FORMUL 2 CD 4(CD 2+) HELIX 1 1 CYS A 6 GLY A 12 1 7 HELIX 2 2 ASP A 21 GLY A 26 1 6 LINK CD CD A 104 SG CYS A 6 1555 1555 2.65 LINK CD CD A 104 SG CYS A 28 1555 1555 2.49 LINK CD CD A 104 SG CYS A 29 1555 1555 2.60 LINK CD CD A 104 O CYS A 28 1555 1555 3.11 LINK CD CD A 104 SG CYS A 34 1555 1555 2.61 LINK CD CD A 105 SG CYS A 23 1555 1555 2.64 LINK CD CD A 105 SG CYS A 22 1555 1555 2.53 LINK CD CD A 105 SG CYS A 28 1555 1555 2.60 LINK CD CD A 105 SG CYS A 17 1555 1555 2.60 LINK CD CD A 106 SG CYS A 23 1555 1555 2.60 LINK CD CD A 106 SG CYS A 6 1555 1555 2.58 LINK CD CD A 106 SG CYS A 15 1555 1555 2.68 LINK CD CD A 106 SG CYS A 9 1555 1555 2.60 LINK CD CD A 107 SG CYS A 8 1555 1555 2.60 LINK CD CD A 107 SG CYS A 34 1555 1555 2.73 LINK CD CD A 107 SG CYS A 35 1555 1555 2.50 LINK CD CD A 107 SG CYS A 15 1555 1555 2.64 SITE 1 AC1 4 CYS A 6 CYS A 28 CYS A 29 CYS A 34 SITE 1 AC2 4 CYS A 17 CYS A 22 CYS A 23 CYS A 28 SITE 1 AC3 4 CYS A 6 CYS A 9 CYS A 15 CYS A 23 SITE 1 AC4 5 CYS A 8 GLU A 14 CYS A 15 CYS A 34 SITE 2 AC4 5 CYS A 35 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 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 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 ATOM 1 N PRO A 2 -8.134 -2.482 -8.363 1.00 0.00 N ATOM 2 CA PRO A 2 -8.796 -1.209 -8.595 1.00 0.00 C ATOM 3 C PRO A 2 -9.773 -0.885 -7.463 1.00 0.00 C ATOM 4 O PRO A 2 -10.903 -0.468 -7.715 1.00 0.00 O ATOM 5 CB PRO A 2 -9.479 -1.360 -9.944 1.00 0.00 C ATOM 6 CG PRO A 2 -9.564 -2.855 -10.203 1.00 0.00 C ATOM 7 CD PRO A 2 -8.645 -3.553 -9.213 1.00 0.00 C ATOM 8 HA PRO A 2 -8.127 -0.466 -8.599 1.00 0.00 H ATOM 9 HB2 PRO A 2 -10.470 -0.908 -9.934 1.00 0.00 H ATOM 10 HB3 PRO A 2 -8.909 -0.860 -10.728 1.00 0.00 H ATOM 11 HG2 PRO A 2 -10.589 -3.206 -10.085 1.00 0.00 H ATOM 12 HG3 PRO A 2 -9.266 -3.084 -11.227 1.00 0.00 H ATOM 13 HD2 PRO A 2 -9.184 -4.299 -8.630 1.00 0.00 H ATOM 14 HD3 PRO A 2 -7.834 -4.073 -9.725 1.00 0.00 H ATOM 15 N ASP A 3 -9.304 -1.091 -6.242 1.00 0.00 N ATOM 16 CA ASP A 3 -10.124 -0.826 -5.071 1.00 0.00 C ATOM 17 C ASP A 3 -9.273 -0.993 -3.810 1.00 0.00 C ATOM 18 O ASP A 3 -9.404 -1.986 -3.095 1.00 0.00 O ATOM 19 CB ASP A 3 -11.294 -1.807 -4.984 1.00 0.00 C ATOM 20 CG ASP A 3 -12.475 -1.487 -5.904 1.00 0.00 C ATOM 21 OD1 ASP A 3 -12.844 -0.294 -5.959 1.00 0.00 O ATOM 22 OD2 ASP A 3 -12.981 -2.443 -6.530 1.00 0.00 O ATOM 23 H ASP A 3 -8.385 -1.430 -6.046 1.00 0.00 H ATOM 24 HA ASP A 3 -10.483 0.194 -5.198 1.00 0.00 H ATOM 25 HB2 ASP A 3 -10.929 -2.806 -5.221 1.00 0.00 H ATOM 26 HB3 ASP A 3 -11.652 -1.833 -3.955 1.00 0.00 H ATOM 27 N VAL A 4 -8.419 -0.007 -3.577 1.00 0.00 N ATOM 28 CA VAL A 4 -7.546 -0.033 -2.414 1.00 0.00 C ATOM 29 C VAL A 4 -7.236 1.402 -1.983 1.00 0.00 C ATOM 30 O VAL A 4 -7.640 2.355 -2.649 1.00 0.00 O ATOM 31 CB VAL A 4 -6.289 -0.849 -2.721 1.00 0.00 C ATOM 32 CG1 VAL A 4 -5.808 -1.602 -1.480 1.00 0.00 C ATOM 33 CG2 VAL A 4 -6.531 -1.810 -3.887 1.00 0.00 C ATOM 34 H VAL A 4 -8.318 0.796 -4.163 1.00 0.00 H ATOM 35 HA VAL A 4 -8.085 -0.533 -1.610 1.00 0.00 H ATOM 36 HB VAL A 4 -5.502 -0.154 -3.018 1.00 0.00 H ATOM 37 HG11 VAL A 4 -6.667 -1.991 -0.935 1.00 0.00 H ATOM 38 HG12 VAL A 4 -5.166 -2.430 -1.784 1.00 0.00 H ATOM 39 HG13 VAL A 4 -5.246 -0.924 -0.838 1.00 0.00 H ATOM 40 HG21 VAL A 4 -7.342 -2.492 -3.634 1.00 0.00 H ATOM 41 HG22 VAL A 4 -6.798 -1.241 -4.778 1.00 0.00 H ATOM 42 HG23 VAL A 4 -5.623 -2.382 -4.081 1.00 0.00 H ATOM 43 N LYS A 5 -6.524 1.511 -0.871 1.00 0.00 N ATOM 44 CA LYS A 5 -6.157 2.814 -0.343 1.00 0.00 C ATOM 45 C LYS A 5 -4.644 3.007 -0.482 1.00 0.00 C ATOM 46 O LYS A 5 -4.160 4.137 -0.508 1.00 0.00 O ATOM 47 CB LYS A 5 -6.667 2.975 1.090 1.00 0.00 C ATOM 48 CG LYS A 5 -7.909 2.113 1.329 1.00 0.00 C ATOM 49 CD LYS A 5 -9.121 2.681 0.588 1.00 0.00 C ATOM 50 CE LYS A 5 -10.287 2.926 1.549 1.00 0.00 C ATOM 51 NZ LYS A 5 -10.951 4.212 1.243 1.00 0.00 N ATOM 52 H LYS A 5 -6.200 0.731 -0.336 1.00 0.00 H ATOM 53 HA LYS A 5 -6.657 3.567 -0.951 1.00 0.00 H ATOM 54 HB2 LYS A 5 -5.884 2.693 1.793 1.00 0.00 H ATOM 55 HB3 LYS A 5 -6.905 4.022 1.279 1.00 0.00 H ATOM 56 HG2 LYS A 5 -7.719 1.094 0.994 1.00 0.00 H ATOM 57 HG3 LYS A 5 -8.122 2.063 2.397 1.00 0.00 H ATOM 58 HD2 LYS A 5 -8.848 3.616 0.097 1.00 0.00 H ATOM 59 HD3 LYS A 5 -9.430 1.989 -0.195 1.00 0.00 H ATOM 60 HE2 LYS A 5 -11.006 2.111 1.473 1.00 0.00 H ATOM 61 HE3 LYS A 5 -9.923 2.933 2.576 1.00 0.00 H ATOM 62 HZ1 LYS A 5 -10.392 4.729 0.594 1.00 0.00 H ATOM 63 HZ2 LYS A 5 -11.850 4.035 0.841 1.00 0.00 H ATOM 64 HZ3 LYS A 5 -11.059 4.741 2.084 1.00 0.00 H ATOM 65 N CYS A 6 -3.942 1.886 -0.567 1.00 0.00 N ATOM 66 CA CYS A 6 -2.496 1.919 -0.702 1.00 0.00 C ATOM 67 C CYS A 6 -2.157 2.260 -2.155 1.00 0.00 C ATOM 68 O CYS A 6 -1.887 1.369 -2.958 1.00 0.00 O ATOM 69 CB CYS A 6 -1.857 0.600 -0.262 1.00 0.00 C ATOM 70 SG CYS A 6 -0.079 0.593 -0.689 1.00 0.00 S ATOM 71 H CYS A 6 -4.344 0.972 -0.544 1.00 0.00 H ATOM 72 HA CYS A 6 -2.136 2.696 -0.028 1.00 0.00 H ATOM 73 HB2 CYS A 6 -1.983 0.468 0.813 1.00 0.00 H ATOM 74 HB3 CYS A 6 -2.360 -0.237 -0.746 1.00 0.00 H ATOM 75 N VAL A 7 -2.182 3.552 -2.447 1.00 0.00 N ATOM 76 CA VAL A 7 -1.881 4.021 -3.789 1.00 0.00 C ATOM 77 C VAL A 7 -0.666 3.265 -4.328 1.00 0.00 C ATOM 78 O VAL A 7 -0.514 3.110 -5.539 1.00 0.00 O ATOM 79 CB VAL A 7 -1.686 5.539 -3.780 1.00 0.00 C ATOM 80 CG1 VAL A 7 -1.211 6.038 -5.147 1.00 0.00 C ATOM 81 CG2 VAL A 7 -2.968 6.255 -3.350 1.00 0.00 C ATOM 82 H VAL A 7 -2.404 4.270 -1.787 1.00 0.00 H ATOM 83 HA VAL A 7 -2.743 3.796 -4.418 1.00 0.00 H ATOM 84 HB VAL A 7 -0.911 5.773 -3.050 1.00 0.00 H ATOM 85 HG11 VAL A 7 -1.692 5.457 -5.933 1.00 0.00 H ATOM 86 HG12 VAL A 7 -1.473 7.090 -5.260 1.00 0.00 H ATOM 87 HG13 VAL A 7 -0.129 5.923 -5.220 1.00 0.00 H ATOM 88 HG21 VAL A 7 -3.627 5.548 -2.845 1.00 0.00 H ATOM 89 HG22 VAL A 7 -2.718 7.069 -2.670 1.00 0.00 H ATOM 90 HG23 VAL A 7 -3.472 6.657 -4.229 1.00 0.00 H ATOM 91 N CYS A 8 0.169 2.814 -3.404 1.00 0.00 N ATOM 92 CA CYS A 8 1.366 2.077 -3.772 1.00 0.00 C ATOM 93 C CYS A 8 0.968 0.969 -4.749 1.00 0.00 C ATOM 94 O CYS A 8 1.518 0.878 -5.846 1.00 0.00 O ATOM 95 CB CYS A 8 2.087 1.521 -2.542 1.00 0.00 C ATOM 96 SG CYS A 8 3.899 1.618 -2.783 1.00 0.00 S ATOM 97 H CYS A 8 0.038 2.944 -2.420 1.00 0.00 H ATOM 98 HA CYS A 8 2.039 2.791 -4.247 1.00 0.00 H ATOM 99 HB2 CYS A 8 1.800 2.086 -1.655 1.00 0.00 H ATOM 100 HB3 CYS A 8 1.790 0.487 -2.372 1.00 0.00 H ATOM 101 N CYS A 9 0.015 0.158 -4.316 1.00 0.00 N ATOM 102 CA CYS A 9 -0.463 -0.940 -5.139 1.00 0.00 C ATOM 103 C CYS A 9 -1.583 -0.413 -6.040 1.00 0.00 C ATOM 104 O CYS A 9 -1.749 -0.878 -7.166 1.00 0.00 O ATOM 105 CB CYS A 9 -0.925 -2.125 -4.290 1.00 0.00 C ATOM 106 SG CYS A 9 0.512 -2.902 -3.464 1.00 0.00 S ATOM 107 H CYS A 9 -0.427 0.239 -3.423 1.00 0.00 H ATOM 108 HA CYS A 9 0.385 -1.278 -5.734 1.00 0.00 H ATOM 109 HB2 CYS A 9 -1.646 -1.790 -3.543 1.00 0.00 H ATOM 110 HB3 CYS A 9 -1.434 -2.858 -4.916 1.00 0.00 H ATOM 111 N THR A 10 -2.322 0.550 -5.509 1.00 0.00 N ATOM 112 CA THR A 10 -3.420 1.146 -6.250 1.00 0.00 C ATOM 113 C THR A 10 -2.889 1.941 -7.444 1.00 0.00 C ATOM 114 O THR A 10 -3.665 2.437 -8.258 1.00 0.00 O ATOM 115 CB THR A 10 -4.245 1.989 -5.276 1.00 0.00 C ATOM 116 OG1 THR A 10 -5.496 1.311 -5.204 1.00 0.00 O ATOM 117 CG2 THR A 10 -4.599 3.364 -5.847 1.00 0.00 C ATOM 118 H THR A 10 -2.180 0.923 -4.592 1.00 0.00 H ATOM 119 HA THR A 10 -4.039 0.343 -6.651 1.00 0.00 H ATOM 120 HB THR A 10 -3.738 2.085 -4.317 1.00 0.00 H ATOM 121 HG1 THR A 10 -5.855 1.355 -4.272 1.00 0.00 H ATOM 122 HG21 THR A 10 -3.696 3.844 -6.223 1.00 0.00 H ATOM 123 HG22 THR A 10 -5.314 3.246 -6.661 1.00 0.00 H ATOM 124 HG23 THR A 10 -5.038 3.981 -5.063 1.00 0.00 H ATOM 125 N GLU A 11 -1.569 2.038 -7.509 1.00 0.00 N ATOM 126 CA GLU A 11 -0.924 2.765 -8.590 1.00 0.00 C ATOM 127 C GLU A 11 -0.139 1.802 -9.483 1.00 0.00 C ATOM 128 O GLU A 11 -0.179 1.914 -10.708 1.00 0.00 O ATOM 129 CB GLU A 11 -0.016 3.869 -8.043 1.00 0.00 C ATOM 130 CG GLU A 11 0.526 4.742 -9.175 1.00 0.00 C ATOM 131 CD GLU A 11 1.242 5.976 -8.622 1.00 0.00 C ATOM 132 OE1 GLU A 11 1.499 5.981 -7.398 1.00 0.00 O ATOM 133 OE2 GLU A 11 1.516 6.886 -9.433 1.00 0.00 O ATOM 134 H GLU A 11 -0.944 1.631 -6.843 1.00 0.00 H ATOM 135 HA GLU A 11 -1.736 3.218 -9.158 1.00 0.00 H ATOM 136 HB2 GLU A 11 -0.573 4.486 -7.338 1.00 0.00 H ATOM 137 HB3 GLU A 11 0.812 3.424 -7.493 1.00 0.00 H ATOM 138 HG2 GLU A 11 1.216 4.163 -9.789 1.00 0.00 H ATOM 139 HG3 GLU A 11 -0.292 5.053 -9.824 1.00 0.00 H ATOM 140 N GLY A 12 0.556 0.878 -8.836 1.00 0.00 N ATOM 141 CA GLY A 12 1.349 -0.103 -9.556 1.00 0.00 C ATOM 142 C GLY A 12 2.842 0.086 -9.277 1.00 0.00 C ATOM 143 O GLY A 12 3.684 -0.434 -10.007 1.00 0.00 O ATOM 144 H GLY A 12 0.583 0.795 -7.841 1.00 0.00 H ATOM 145 HA2 GLY A 12 1.162 -0.012 -10.626 1.00 0.00 H ATOM 146 HA3 GLY A 12 1.045 -1.108 -9.264 1.00 0.00 H ATOM 147 N LYS A 13 3.123 0.833 -8.219 1.00 0.00 N ATOM 148 CA LYS A 13 4.499 1.096 -7.834 1.00 0.00 C ATOM 149 C LYS A 13 5.082 -0.147 -7.160 1.00 0.00 C ATOM 150 O LYS A 13 4.383 -1.141 -6.970 1.00 0.00 O ATOM 151 CB LYS A 13 4.582 2.358 -6.973 1.00 0.00 C ATOM 152 CG LYS A 13 3.575 3.410 -7.444 1.00 0.00 C ATOM 153 CD LYS A 13 4.259 4.756 -7.684 1.00 0.00 C ATOM 154 CE LYS A 13 3.936 5.294 -9.080 1.00 0.00 C ATOM 155 NZ LYS A 13 5.114 5.174 -9.967 1.00 0.00 N ATOM 156 H LYS A 13 2.432 1.252 -7.631 1.00 0.00 H ATOM 157 HA LYS A 13 5.062 1.292 -8.747 1.00 0.00 H ATOM 158 HB2 LYS A 13 4.389 2.106 -5.931 1.00 0.00 H ATOM 159 HB3 LYS A 13 5.591 2.769 -7.020 1.00 0.00 H ATOM 160 HG2 LYS A 13 3.093 3.072 -8.361 1.00 0.00 H ATOM 161 HG3 LYS A 13 2.789 3.525 -6.696 1.00 0.00 H ATOM 162 HD2 LYS A 13 3.935 5.474 -6.931 1.00 0.00 H ATOM 163 HD3 LYS A 13 5.338 4.645 -7.575 1.00 0.00 H ATOM 164 HE2 LYS A 13 3.096 4.743 -9.503 1.00 0.00 H ATOM 165 HE3 LYS A 13 3.630 6.338 -9.012 1.00 0.00 H ATOM 166 HZ1 LYS A 13 5.765 4.526 -9.572 1.00 0.00 H ATOM 167 HZ2 LYS A 13 4.822 4.845 -10.865 1.00 0.00 H ATOM 168 HZ3 LYS A 13 5.550 6.068 -10.067 1.00 0.00 H ATOM 169 N GLU A 14 6.359 -0.050 -6.817 1.00 0.00 N ATOM 170 CA GLU A 14 7.045 -1.155 -6.167 1.00 0.00 C ATOM 171 C GLU A 14 6.732 -1.168 -4.671 1.00 0.00 C ATOM 172 O GLU A 14 7.115 -0.251 -3.945 1.00 0.00 O ATOM 173 CB GLU A 14 8.553 -1.083 -6.413 1.00 0.00 C ATOM 174 CG GLU A 14 9.231 -0.163 -5.395 1.00 0.00 C ATOM 175 CD GLU A 14 10.622 0.257 -5.876 1.00 0.00 C ATOM 176 OE1 GLU A 14 11.346 -0.636 -6.367 1.00 0.00 O ATOM 177 OE2 GLU A 14 10.928 1.461 -5.742 1.00 0.00 O ATOM 178 H GLU A 14 6.920 0.762 -6.975 1.00 0.00 H ATOM 179 HA GLU A 14 6.649 -2.057 -6.636 1.00 0.00 H ATOM 180 HB2 GLU A 14 8.984 -2.082 -6.348 1.00 0.00 H ATOM 181 HB3 GLU A 14 8.745 -0.719 -7.423 1.00 0.00 H ATOM 182 HG2 GLU A 14 8.616 0.722 -5.234 1.00 0.00 H ATOM 183 HG3 GLU A 14 9.313 -0.673 -4.436 1.00 0.00 H ATOM 184 N CYS A 15 6.040 -2.217 -4.252 1.00 0.00 N ATOM 185 CA CYS A 15 5.673 -2.361 -2.854 1.00 0.00 C ATOM 186 C CYS A 15 6.506 -3.494 -2.251 1.00 0.00 C ATOM 187 O CYS A 15 6.896 -4.425 -2.956 1.00 0.00 O ATOM 188 CB CYS A 15 4.171 -2.606 -2.686 1.00 0.00 C ATOM 189 SG CYS A 15 3.610 -1.974 -1.063 1.00 0.00 S ATOM 190 H CYS A 15 5.733 -2.958 -4.848 1.00 0.00 H ATOM 191 HA CYS A 15 5.902 -1.412 -2.370 1.00 0.00 H ATOM 192 HB2 CYS A 15 3.622 -2.112 -3.488 1.00 0.00 H ATOM 193 HB3 CYS A 15 3.957 -3.672 -2.764 1.00 0.00 H ATOM 194 N ALA A 16 6.754 -3.379 -0.955 1.00 0.00 N ATOM 195 CA ALA A 16 7.535 -4.382 -0.250 1.00 0.00 C ATOM 196 C ALA A 16 6.603 -5.231 0.616 1.00 0.00 C ATOM 197 O ALA A 16 6.998 -6.285 1.111 1.00 0.00 O ATOM 198 CB ALA A 16 8.629 -3.694 0.569 1.00 0.00 C ATOM 199 H ALA A 16 6.434 -2.618 -0.390 1.00 0.00 H ATOM 200 HA ALA A 16 8.006 -5.021 -0.997 1.00 0.00 H ATOM 201 HB1 ALA A 16 9.575 -3.747 0.031 1.00 0.00 H ATOM 202 HB2 ALA A 16 8.730 -4.195 1.532 1.00 0.00 H ATOM 203 HB3 ALA A 16 8.360 -2.650 0.730 1.00 0.00 H ATOM 204 N CYS A 17 5.382 -4.739 0.773 1.00 0.00 N ATOM 205 CA CYS A 17 4.390 -5.440 1.571 1.00 0.00 C ATOM 206 C CYS A 17 3.191 -5.758 0.675 1.00 0.00 C ATOM 207 O CYS A 17 2.073 -5.914 1.163 1.00 0.00 O ATOM 208 CB CYS A 17 3.983 -4.631 2.804 1.00 0.00 C ATOM 209 SG CYS A 17 3.480 -2.943 2.308 1.00 0.00 S ATOM 210 H CYS A 17 5.068 -3.881 0.366 1.00 0.00 H ATOM 211 HA CYS A 17 4.863 -6.355 1.924 1.00 0.00 H ATOM 212 HB2 CYS A 17 3.161 -5.127 3.320 1.00 0.00 H ATOM 213 HB3 CYS A 17 4.815 -4.580 3.506 1.00 0.00 H ATOM 214 N PHE A 18 3.466 -5.845 -0.618 1.00 0.00 N ATOM 215 CA PHE A 18 2.423 -6.142 -1.586 1.00 0.00 C ATOM 216 C PHE A 18 1.609 -7.365 -1.157 1.00 0.00 C ATOM 217 O PHE A 18 2.079 -8.180 -0.364 1.00 0.00 O ATOM 218 CB PHE A 18 3.118 -6.448 -2.914 1.00 0.00 C ATOM 219 CG PHE A 18 2.238 -7.188 -3.922 1.00 0.00 C ATOM 220 CD1 PHE A 18 1.352 -6.498 -4.688 1.00 0.00 C ATOM 221 CD2 PHE A 18 2.342 -8.538 -4.051 1.00 0.00 C ATOM 222 CE1 PHE A 18 0.536 -7.186 -5.624 1.00 0.00 C ATOM 223 CE2 PHE A 18 1.525 -9.227 -4.987 1.00 0.00 C ATOM 224 CZ PHE A 18 0.639 -8.536 -5.754 1.00 0.00 C ATOM 225 H PHE A 18 4.377 -5.717 -1.006 1.00 0.00 H ATOM 226 HA PHE A 18 1.768 -5.272 -1.633 1.00 0.00 H ATOM 227 HB2 PHE A 18 3.454 -5.512 -3.359 1.00 0.00 H ATOM 228 HB3 PHE A 18 4.009 -7.044 -2.716 1.00 0.00 H ATOM 229 HD1 PHE A 18 1.270 -5.416 -4.584 1.00 0.00 H ATOM 230 HD2 PHE A 18 3.051 -9.092 -3.436 1.00 0.00 H ATOM 231 HE1 PHE A 18 -0.174 -6.632 -6.239 1.00 0.00 H ATOM 232 HE2 PHE A 18 1.607 -10.309 -5.090 1.00 0.00 H ATOM 233 HZ PHE A 18 0.011 -9.063 -6.472 1.00 0.00 H ATOM 234 N GLY A 19 0.404 -7.455 -1.700 1.00 0.00 N ATOM 235 CA GLY A 19 -0.478 -8.565 -1.384 1.00 0.00 C ATOM 236 C GLY A 19 -0.630 -8.731 0.129 1.00 0.00 C ATOM 237 O GLY A 19 -0.384 -9.809 0.667 1.00 0.00 O ATOM 238 H GLY A 19 0.030 -6.788 -2.344 1.00 0.00 H ATOM 239 HA2 GLY A 19 -0.083 -9.484 -1.817 1.00 0.00 H ATOM 240 HA3 GLY A 19 -1.457 -8.396 -1.835 1.00 0.00 H ATOM 241 N GLN A 20 -1.036 -7.646 0.773 1.00 0.00 N ATOM 242 CA GLN A 20 -1.223 -7.659 2.214 1.00 0.00 C ATOM 243 C GLN A 20 -2.533 -6.960 2.585 1.00 0.00 C ATOM 244 O GLN A 20 -3.277 -6.522 1.709 1.00 0.00 O ATOM 245 CB GLN A 20 -0.035 -7.011 2.927 1.00 0.00 C ATOM 246 CG GLN A 20 1.210 -7.893 2.831 1.00 0.00 C ATOM 247 CD GLN A 20 2.340 -7.346 3.706 1.00 0.00 C ATOM 248 OE1 GLN A 20 2.121 -6.678 4.702 1.00 0.00 O ATOM 249 NE2 GLN A 20 3.559 -7.665 3.278 1.00 0.00 N ATOM 250 H GLN A 20 -1.234 -6.773 0.329 1.00 0.00 H ATOM 251 HA GLN A 20 -1.275 -8.712 2.491 1.00 0.00 H ATOM 252 HB2 GLN A 20 0.171 -6.035 2.486 1.00 0.00 H ATOM 253 HB3 GLN A 20 -0.284 -6.839 3.975 1.00 0.00 H ATOM 254 HG2 GLN A 20 0.965 -8.909 3.142 1.00 0.00 H ATOM 255 HG3 GLN A 20 1.542 -7.949 1.794 1.00 0.00 H ATOM 256 HE21 GLN A 20 3.670 -8.217 2.451 1.00 0.00 H ATOM 257 HE22 GLN A 20 4.363 -7.353 3.782 1.00 0.00 H ATOM 258 N ASP A 21 -2.775 -6.876 3.886 1.00 0.00 N ATOM 259 CA ASP A 21 -3.981 -6.238 4.383 1.00 0.00 C ATOM 260 C ASP A 21 -3.677 -4.779 4.726 1.00 0.00 C ATOM 261 O ASP A 21 -4.552 -3.920 4.636 1.00 0.00 O ATOM 262 CB ASP A 21 -4.486 -6.927 5.652 1.00 0.00 C ATOM 263 CG ASP A 21 -5.483 -6.112 6.478 1.00 0.00 C ATOM 264 OD1 ASP A 21 -6.145 -5.242 5.872 1.00 0.00 O ATOM 265 OD2 ASP A 21 -5.559 -6.375 7.697 1.00 0.00 O ATOM 266 H ASP A 21 -2.164 -7.236 4.591 1.00 0.00 H ATOM 267 HA ASP A 21 -4.709 -6.333 3.576 1.00 0.00 H ATOM 268 HB2 ASP A 21 -4.955 -7.871 5.373 1.00 0.00 H ATOM 269 HB3 ASP A 21 -3.629 -7.170 6.280 1.00 0.00 H ATOM 270 N CYS A 22 -2.432 -4.543 5.115 1.00 0.00 N ATOM 271 CA CYS A 22 -2.001 -3.203 5.472 1.00 0.00 C ATOM 272 C CYS A 22 -2.134 -2.309 4.238 1.00 0.00 C ATOM 273 O CYS A 22 -2.135 -1.085 4.350 1.00 0.00 O ATOM 274 CB CYS A 22 -0.575 -3.196 6.030 1.00 0.00 C ATOM 275 SG CYS A 22 0.553 -4.056 4.873 1.00 0.00 S ATOM 276 H CYS A 22 -1.725 -5.247 5.186 1.00 0.00 H ATOM 277 HA CYS A 22 -2.663 -2.863 6.269 1.00 0.00 H ATOM 278 HB2 CYS A 22 -0.241 -2.170 6.182 1.00 0.00 H ATOM 279 HB3 CYS A 22 -0.555 -3.687 7.003 1.00 0.00 H ATOM 280 N CYS A 23 -2.243 -2.957 3.087 1.00 0.00 N ATOM 281 CA CYS A 23 -2.376 -2.237 1.832 1.00 0.00 C ATOM 282 C CYS A 23 -3.816 -1.730 1.720 1.00 0.00 C ATOM 283 O CYS A 23 -4.048 -0.598 1.300 1.00 0.00 O ATOM 284 CB CYS A 23 -1.982 -3.106 0.636 1.00 0.00 C ATOM 285 SG CYS A 23 -0.162 -3.293 0.573 1.00 0.00 S ATOM 286 H CYS A 23 -2.241 -3.954 3.004 1.00 0.00 H ATOM 287 HA CYS A 23 -1.675 -1.403 1.873 1.00 0.00 H ATOM 288 HB2 CYS A 23 -2.455 -4.085 0.715 1.00 0.00 H ATOM 289 HB3 CYS A 23 -2.341 -2.652 -0.288 1.00 0.00 H ATOM 290 N VAL A 24 -4.744 -2.595 2.102 1.00 0.00 N ATOM 291 CA VAL A 24 -6.155 -2.249 2.050 1.00 0.00 C ATOM 292 C VAL A 24 -6.434 -1.112 3.033 1.00 0.00 C ATOM 293 O VAL A 24 -6.851 -0.026 2.632 1.00 0.00 O ATOM 294 CB VAL A 24 -7.008 -3.492 2.315 1.00 0.00 C ATOM 295 CG1 VAL A 24 -8.435 -3.104 2.709 1.00 0.00 C ATOM 296 CG2 VAL A 24 -7.009 -4.425 1.102 1.00 0.00 C ATOM 297 H VAL A 24 -4.547 -3.514 2.442 1.00 0.00 H ATOM 298 HA VAL A 24 -6.370 -1.901 1.039 1.00 0.00 H ATOM 299 HB VAL A 24 -6.564 -4.031 3.151 1.00 0.00 H ATOM 300 HG11 VAL A 24 -8.582 -2.037 2.533 1.00 0.00 H ATOM 301 HG12 VAL A 24 -9.144 -3.672 2.109 1.00 0.00 H ATOM 302 HG13 VAL A 24 -8.593 -3.323 3.765 1.00 0.00 H ATOM 303 HG21 VAL A 24 -6.765 -3.856 0.205 1.00 0.00 H ATOM 304 HG22 VAL A 24 -6.267 -5.210 1.247 1.00 0.00 H ATOM 305 HG23 VAL A 24 -7.996 -4.873 0.990 1.00 0.00 H ATOM 306 N THR A 25 -6.193 -1.398 4.304 1.00 0.00 N ATOM 307 CA THR A 25 -6.413 -0.413 5.349 1.00 0.00 C ATOM 308 C THR A 25 -5.589 0.846 5.076 1.00 0.00 C ATOM 309 O THR A 25 -5.930 1.931 5.546 1.00 0.00 O ATOM 310 CB THR A 25 -6.093 -1.069 6.694 1.00 0.00 C ATOM 311 OG1 THR A 25 -6.018 0.024 7.604 1.00 0.00 O ATOM 312 CG2 THR A 25 -4.690 -1.679 6.728 1.00 0.00 C ATOM 313 H THR A 25 -5.854 -2.284 4.624 1.00 0.00 H ATOM 314 HA THR A 25 -7.462 -0.119 5.329 1.00 0.00 H ATOM 315 HB THR A 25 -6.847 -1.812 6.953 1.00 0.00 H ATOM 316 HG1 THR A 25 -5.196 0.564 7.424 1.00 0.00 H ATOM 317 HG21 THR A 25 -4.106 -1.293 5.892 1.00 0.00 H ATOM 318 HG22 THR A 25 -4.202 -1.416 7.666 1.00 0.00 H ATOM 319 HG23 THR A 25 -4.764 -2.764 6.648 1.00 0.00 H ATOM 320 N GLY A 26 -4.520 0.662 4.316 1.00 0.00 N ATOM 321 CA GLY A 26 -3.644 1.770 3.975 1.00 0.00 C ATOM 322 C GLY A 26 -2.807 2.200 5.183 1.00 0.00 C ATOM 323 O GLY A 26 -2.196 3.268 5.169 1.00 0.00 O ATOM 324 H GLY A 26 -4.249 -0.223 3.938 1.00 0.00 H ATOM 325 HA2 GLY A 26 -4.239 2.613 3.621 1.00 0.00 H ATOM 326 HA3 GLY A 26 -2.985 1.479 3.157 1.00 0.00 H ATOM 327 N GLU A 27 -2.808 1.347 6.196 1.00 0.00 N ATOM 328 CA GLU A 27 -2.057 1.626 7.408 1.00 0.00 C ATOM 329 C GLU A 27 -0.573 1.814 7.082 1.00 0.00 C ATOM 330 O GLU A 27 0.188 2.316 7.907 1.00 0.00 O ATOM 331 CB GLU A 27 -2.255 0.516 8.443 1.00 0.00 C ATOM 332 CG GLU A 27 -1.468 -0.739 8.059 1.00 0.00 C ATOM 333 CD GLU A 27 -0.458 -1.107 9.148 1.00 0.00 C ATOM 334 OE1 GLU A 27 0.303 -0.200 9.547 1.00 0.00 O ATOM 335 OE2 GLU A 27 -0.471 -2.289 9.556 1.00 0.00 O ATOM 336 H GLU A 27 -3.308 0.482 6.198 1.00 0.00 H ATOM 337 HA GLU A 27 -2.471 2.556 7.798 1.00 0.00 H ATOM 338 HB2 GLU A 27 -1.932 0.866 9.423 1.00 0.00 H ATOM 339 HB3 GLU A 27 -3.315 0.274 8.524 1.00 0.00 H ATOM 340 HG2 GLU A 27 -2.156 -1.569 7.899 1.00 0.00 H ATOM 341 HG3 GLU A 27 -0.946 -0.571 7.117 1.00 0.00 H ATOM 342 N CYS A 28 -0.209 1.400 5.878 1.00 0.00 N ATOM 343 CA CYS A 28 1.170 1.516 5.433 1.00 0.00 C ATOM 344 C CYS A 28 1.287 2.761 4.552 1.00 0.00 C ATOM 345 O CYS A 28 2.317 2.982 3.917 1.00 0.00 O ATOM 346 CB CYS A 28 1.638 0.255 4.703 1.00 0.00 C ATOM 347 SG CYS A 28 0.587 -0.044 3.234 1.00 0.00 S ATOM 348 H CYS A 28 -0.834 0.992 5.213 1.00 0.00 H ATOM 349 HA CYS A 28 1.781 1.617 6.330 1.00 0.00 H ATOM 350 HB2 CYS A 28 2.678 0.364 4.400 1.00 0.00 H ATOM 351 HB3 CYS A 28 1.590 -0.603 5.374 1.00 0.00 H ATOM 352 N CYS A 29 0.218 3.544 4.543 1.00 0.00 N ATOM 353 CA CYS A 29 0.188 4.761 3.751 1.00 0.00 C ATOM 354 C CYS A 29 -0.587 5.824 4.534 1.00 0.00 C ATOM 355 O CYS A 29 -1.279 6.653 3.943 1.00 0.00 O ATOM 356 CB CYS A 29 -0.416 4.520 2.366 1.00 0.00 C ATOM 357 SG CYS A 29 0.897 4.020 1.191 1.00 0.00 S ATOM 358 H CYS A 29 -0.616 3.357 5.063 1.00 0.00 H ATOM 359 HA CYS A 29 1.224 5.065 3.606 1.00 0.00 H ATOM 360 HB2 CYS A 29 -1.179 3.744 2.422 1.00 0.00 H ATOM 361 HB3 CYS A 29 -0.907 5.426 2.011 1.00 0.00 H ATOM 362 N LYS A 30 -0.444 5.766 5.849 1.00 0.00 N ATOM 363 CA LYS A 30 -1.122 6.712 6.718 1.00 0.00 C ATOM 364 C LYS A 30 -0.310 6.892 8.002 1.00 0.00 C ATOM 365 O LYS A 30 -0.844 6.760 9.102 1.00 0.00 O ATOM 366 CB LYS A 30 -2.568 6.277 6.961 1.00 0.00 C ATOM 367 CG LYS A 30 -2.621 4.905 7.637 1.00 0.00 C ATOM 368 CD LYS A 30 -4.044 4.342 7.623 1.00 0.00 C ATOM 369 CE LYS A 30 -4.518 4.013 9.040 1.00 0.00 C ATOM 370 NZ LYS A 30 -5.502 2.908 9.015 1.00 0.00 N ATOM 371 H LYS A 30 0.120 5.088 6.321 1.00 0.00 H ATOM 372 HA LYS A 30 -1.158 7.668 6.195 1.00 0.00 H ATOM 373 HB2 LYS A 30 -3.075 7.014 7.585 1.00 0.00 H ATOM 374 HB3 LYS A 30 -3.105 6.240 6.013 1.00 0.00 H ATOM 375 HG2 LYS A 30 -1.949 4.217 7.125 1.00 0.00 H ATOM 376 HG3 LYS A 30 -2.270 4.989 8.665 1.00 0.00 H ATOM 377 HD2 LYS A 30 -4.721 5.064 7.167 1.00 0.00 H ATOM 378 HD3 LYS A 30 -4.076 3.442 7.008 1.00 0.00 H ATOM 379 HE2 LYS A 30 -3.665 3.735 9.660 1.00 0.00 H ATOM 380 HE3 LYS A 30 -4.967 4.897 9.494 1.00 0.00 H ATOM 381 HZ1 LYS A 30 -5.808 2.757 8.075 1.00 0.00 H ATOM 382 HZ2 LYS A 30 -5.075 2.074 9.365 1.00 0.00 H ATOM 383 HZ3 LYS A 30 -6.287 3.147 9.588 1.00 0.00 H ATOM 384 N ASP A 31 0.968 7.190 7.819 1.00 0.00 N ATOM 385 CA ASP A 31 1.860 7.389 8.949 1.00 0.00 C ATOM 386 C ASP A 31 2.966 8.369 8.554 1.00 0.00 C ATOM 387 O ASP A 31 3.170 9.382 9.221 1.00 0.00 O ATOM 388 CB ASP A 31 2.520 6.074 9.367 1.00 0.00 C ATOM 389 CG ASP A 31 1.883 5.386 10.576 1.00 0.00 C ATOM 390 OD1 ASP A 31 1.358 6.124 11.438 1.00 0.00 O ATOM 391 OD2 ASP A 31 1.936 4.138 10.612 1.00 0.00 O ATOM 392 H ASP A 31 1.395 7.296 6.920 1.00 0.00 H ATOM 393 HA ASP A 31 1.227 7.774 9.748 1.00 0.00 H ATOM 394 HB2 ASP A 31 2.494 5.386 8.522 1.00 0.00 H ATOM 395 HB3 ASP A 31 3.570 6.267 9.589 1.00 0.00 H ATOM 396 N GLY A 32 3.651 8.033 7.471 1.00 0.00 N ATOM 397 CA GLY A 32 4.731 8.871 6.979 1.00 0.00 C ATOM 398 C GLY A 32 5.039 8.564 5.512 1.00 0.00 C ATOM 399 O GLY A 32 5.183 9.477 4.700 1.00 0.00 O ATOM 400 H GLY A 32 3.479 7.207 6.934 1.00 0.00 H ATOM 401 HA2 GLY A 32 5.625 8.710 7.583 1.00 0.00 H ATOM 402 HA3 GLY A 32 4.460 9.921 7.085 1.00 0.00 H ATOM 403 N THR A 33 5.131 7.276 5.217 1.00 0.00 N ATOM 404 CA THR A 33 5.419 6.837 3.862 1.00 0.00 C ATOM 405 C THR A 33 5.183 5.332 3.727 1.00 0.00 C ATOM 406 O THR A 33 4.659 4.697 4.642 1.00 0.00 O ATOM 407 CB THR A 33 6.849 7.261 3.521 1.00 0.00 C ATOM 408 OG1 THR A 33 7.040 6.799 2.187 1.00 0.00 O ATOM 409 CG2 THR A 33 7.895 6.495 4.334 1.00 0.00 C ATOM 410 H THR A 33 5.012 6.539 5.883 1.00 0.00 H ATOM 411 HA THR A 33 4.722 7.333 3.186 1.00 0.00 H ATOM 412 HB THR A 33 6.975 8.337 3.641 1.00 0.00 H ATOM 413 HG1 THR A 33 6.546 7.390 1.548 1.00 0.00 H ATOM 414 HG21 THR A 33 7.568 6.420 5.371 1.00 0.00 H ATOM 415 HG22 THR A 33 8.016 5.494 3.918 1.00 0.00 H ATOM 416 HG23 THR A 33 8.848 7.023 4.290 1.00 0.00 H ATOM 417 N CYS A 34 5.580 4.803 2.578 1.00 0.00 N ATOM 418 CA CYS A 34 5.418 3.384 2.313 1.00 0.00 C ATOM 419 C CYS A 34 6.772 2.819 1.877 1.00 0.00 C ATOM 420 O CYS A 34 7.671 3.571 1.503 1.00 0.00 O ATOM 421 CB CYS A 34 4.330 3.125 1.269 1.00 0.00 C ATOM 422 SG CYS A 34 3.912 1.343 1.230 1.00 0.00 S ATOM 423 H CYS A 34 6.005 5.326 1.840 1.00 0.00 H ATOM 424 HA CYS A 34 5.089 2.926 3.245 1.00 0.00 H ATOM 425 HB2 CYS A 34 3.441 3.711 1.505 1.00 0.00 H ATOM 426 HB3 CYS A 34 4.673 3.448 0.286 1.00 0.00 H ATOM 427 N CYS A 35 6.875 1.500 1.942 1.00 0.00 N ATOM 428 CA CYS A 35 8.104 0.826 1.559 1.00 0.00 C ATOM 429 C CYS A 35 9.228 1.322 2.471 1.00 0.00 C ATOM 430 O CYS A 35 9.147 2.420 3.022 1.00 0.00 O ATOM 431 CB CYS A 35 8.432 1.042 0.081 1.00 0.00 C ATOM 432 SG CYS A 35 7.561 -0.202 -0.941 1.00 0.00 S ATOM 433 H CYS A 35 6.140 0.896 2.248 1.00 0.00 H ATOM 434 HA CYS A 35 7.933 -0.241 1.701 1.00 0.00 H ATOM 435 HB2 CYS A 35 8.135 2.046 -0.223 1.00 0.00 H ATOM 436 HB3 CYS A 35 9.507 0.967 -0.078 1.00 0.00 H ATOM 437 N GLY A 36 10.251 0.490 2.603 1.00 0.00 N ATOM 438 CA GLY A 36 11.389 0.830 3.439 1.00 0.00 C ATOM 439 C GLY A 36 11.924 -0.405 4.167 1.00 0.00 C ATOM 440 O GLY A 36 12.035 -0.409 5.392 1.00 0.00 O ATOM 441 H GLY A 36 10.308 -0.401 2.153 1.00 0.00 H ATOM 442 HA2 GLY A 36 11.098 1.588 4.167 1.00 0.00 H ATOM 443 HA3 GLY A 36 12.178 1.266 2.826 1.00 0.00 H ATOM 444 N ILE A 37 12.242 -1.424 3.381 1.00 0.00 N ATOM 445 CA ILE A 37 12.762 -2.662 3.936 1.00 0.00 C ATOM 446 C ILE A 37 13.724 -2.338 5.080 1.00 0.00 C ATOM 447 O ILE A 37 14.273 -1.239 5.143 1.00 0.00 O ATOM 448 CB ILE A 37 13.384 -3.523 2.833 1.00 0.00 C ATOM 449 CG1 ILE A 37 12.461 -4.682 2.457 1.00 0.00 C ATOM 450 CG2 ILE A 37 14.778 -4.007 3.238 1.00 0.00 C ATOM 451 CD1 ILE A 37 12.919 -5.985 3.115 1.00 0.00 C ATOM 452 H ILE A 37 12.149 -1.412 2.386 1.00 0.00 H ATOM 453 HA ILE A 37 11.918 -3.219 4.341 1.00 0.00 H ATOM 454 HB ILE A 37 13.504 -2.904 1.944 1.00 0.00 H ATOM 455 HG12 ILE A 37 11.440 -4.454 2.765 1.00 0.00 H ATOM 456 HG13 ILE A 37 12.447 -4.803 1.374 1.00 0.00 H ATOM 457 HG21 ILE A 37 15.391 -3.153 3.525 1.00 0.00 H ATOM 458 HG22 ILE A 37 14.694 -4.694 4.080 1.00 0.00 H ATOM 459 HG23 ILE A 37 15.242 -4.520 2.395 1.00 0.00 H ATOM 460 HD11 ILE A 37 12.948 -5.854 4.197 1.00 0.00 H ATOM 461 HD12 ILE A 37 12.221 -6.784 2.865 1.00 0.00 H ATOM 462 HD13 ILE A 37 13.914 -6.244 2.753 1.00 0.00 H TER 463 ILE A 37 HETATM 464 CD CD A 104 1.313 1.462 1.395 1.00 0.00 CD HETATM 465 CD CD A 105 0.963 -2.592 2.857 1.00 0.00 CD HETATM 466 CD CD A 106 0.942 -1.727 -1.184 1.00 0.00 CD HETATM 467 CD CD A 107 5.093 0.211 -0.951 1.00 0.00 CD CONECT 70 464 466 CONECT 96 467 CONECT 106 466 CONECT 189 466 467 CONECT 209 465 CONECT 275 465 CONECT 285 465 466 CONECT 345 464 CONECT 347 464 465 CONECT 357 464 CONECT 422 464 467 CONECT 432 467 CONECT 464 70 345 347 357 CONECT 464 422 CONECT 465 209 275 285 347 CONECT 466 70 106 189 285 CONECT 467 96 189 422 432 MASTER 149 0 4 2 0 0 5 6 466 1 17 3 END