HEADER METAL BINDING PROTEIN 16-MAY-02 1J5M TITLE SOLUTION STRUCTURE OF THE SYNTHETIC 113CD_3 BETA_N DOMAIN TITLE 2 OF LOBSTER METALLOTHIONEIN-1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: METALLOTHIONEIN-1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BETA_N DOMAIN (RESIDUES 1-28); COMPND 5 SYNONYM: CUMT-1; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SOURCE 4 SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN HOMARUS SOURCE 5 AMERICANUS (AMERICAN LOBSTER). KEYWDS METALLOTHIONEIN, BETA-DOMAIN, METAL-SULFUR-CLUSTER, 2D-NMR, KEYWDS 2 113CD-NMR, CONFORMATIONAL CHANGES, HN-S-HYDROGEN BONDS, KEYWDS 3 METAL BINDING PROTEIN EXPDTA SOLUTION NMR AUTHOR A.MUNOZ,F.H.FORSTERLING,C.F.SHAW III,D.H.PETERING REVDAT 4 24-FEB-09 1J5M 1 VERSN REVDAT 3 01-APR-03 1J5M 1 JRNL REVDAT 2 23-DEC-02 1J5M 1 EXPDTA JRNL REMARK REVDAT 1 22-MAY-02 1J5M 0 SPRSDE 22-MAY-02 1J5M 1HZR JRNL AUTH A.MUNOZ,F.H.FORSTERLING,C.F.SHAW III,D.H.PETERING JRNL TITL STRUCTURE OF THE (113)CD(3)BETA DOMAINS FROM JRNL TITL 2 HOMARUS AMERICANUS METALLOTHIONEIN-1: HYDROGEN JRNL TITL 3 BONDING AND SOLVENT ACCESSIBILITY OF SULFUR ATOMS JRNL REF J.BIOL.INORG.CHEM. V. 7 713 2002 JRNL REFN ISSN 0949-8257 JRNL PMID 12203008 JRNL DOI 10.1007/S00775-002-0345-3 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : AXEL BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON 276 REMARK 3 DISTANCE RESTRAINTS, 240 DERIVED FROM NOE, 33 METAL CLUSTER REMARK 3 RESTRAINTS FROM 113CD HSQC TOCSY AND 6 RESTRAINTS FROM HN-S REMARK 3 HYDROGEN BONDS. A TOTAL OF 27 DIHEDRAL ANGLE RESTRAINTS WAS REMARK 3 APPLIED, 13 PHI, 10 CHI1 AND 4 CYS-CD CHI2 ANGLES. METHYLENE REMARK 3 PROTONS FOR WHICH NO STEREOSPECIFIC ASSIGNMENT COULD BE REMARK 3 OBTAINED WERE TREATED WITH THE FLOATING CHIRALITY PROCEDURE IN REMARK 3 XPLOR. REMARK 4 REMARK 4 1J5M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-MAY-02. REMARK 100 THE RCSB ID CODE IS RCSB001641. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278; 298 REMARK 210 PH : 7.4; 7.4 REMARK 210 IONIC STRENGTH : 5MM TRIS-HCL; 5MM TRIS-HCL REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 5MM (113CD)3-BETA_N, 5MM D- REMARK 210 TRIS-HCL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-TOCSY, 2D-NOESY, DQF-COSY, REMARK 210 PE-COSY, 2D-113CD-HSQC-TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 300 MHZ REMARK 210 SPECTROMETER MODEL : DRX, DPX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.5, FELIX 2000, X- REMARK 210 PLOR 3.851, MOLMOL 2K.1 REMARK 210 METHOD USED : AB INITIO SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: HN-S HYDROGEN BONDS WERE DETERMINED USING A 2D LONG REMARK 210 RANGE 1H{113CD} HMQC EXPERIMENT 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: 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 4 -171.75 -174.43 REMARK 500 CYS A 5 29.10 40.27 REMARK 500 ASP A 7 -35.18 -133.08 REMARK 500 LYS A 8 -103.78 -135.78 REMARK 500 CYS A 9 149.20 175.33 REMARK 500 GLU A 10 -77.84 -137.61 REMARK 500 CYS A 11 19.05 50.37 REMARK 500 GLU A 13 31.78 -97.41 REMARK 500 LYS A 17 -62.48 -128.26 REMARK 500 THR A 18 -75.33 -163.23 REMARK 500 CYS A 20 113.13 -29.69 REMARK 500 THR A 23 38.44 -87.46 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 26 0.32 SIDE_CHAIN 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 29 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 5 SG REMARK 620 2 CYS A 9 SG 108.3 REMARK 620 3 CYS A 22 SG 106.7 111.4 REMARK 620 4 CYS A 25 SG 116.0 107.8 106.7 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 30 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 4 SG REMARK 620 2 CYS A 5 SG 117.1 REMARK 620 3 CYS A 16 SG 110.3 100.1 REMARK 620 4 CYS A 20 SG 109.4 111.2 108.2 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 31 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 11 SG REMARK 620 2 CYS A 16 SG 107.0 REMARK 620 3 CYS A 25 SG 107.1 111.8 REMARK 620 4 CYS A 27 SG 110.7 109.5 110.6 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 29 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 30 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 31 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4725 RELATED DB: BMRB REMARK 900 CONTAINS 1H, 13C CHEMICAL SHIFTS AND 3JHNHA AND 3JHAHB REMARK 900 COUPLING CONSTANTS REMARK 900 RELATED ID: 1J5L RELATED DB: PDB REMARK 900 CONTAINS THE MINIMIZED AVERAGE STRUCTURE OF THE BETA_C REMARK 900 DOMAIN OF THIS PROTEIN DBREF 1J5M A 1 28 UNP P29499 MT1_HOMAM 1 28 SEQRES 1 A 28 PRO GLY PRO CYS CYS LYS ASP LYS CYS GLU CYS ALA GLU SEQRES 2 A 28 GLY GLY CYS LYS THR GLY CYS LYS CYS THR SER CYS ARG SEQRES 3 A 28 CYS ALA HET CD A 29 1 HET CD A 30 1 HET CD A 31 1 HETNAM CD CADMIUM ION FORMUL 2 CD 3(CD 2+) LINK CD CD A 29 SG CYS A 5 1555 1555 2.56 LINK CD CD A 29 SG CYS A 9 1555 1555 2.56 LINK CD CD A 29 SG CYS A 22 1555 1555 2.56 LINK CD CD A 29 SG CYS A 25 1555 1555 2.58 LINK CD CD A 30 SG CYS A 4 1555 1555 2.57 LINK CD CD A 30 SG CYS A 5 1555 1555 2.54 LINK CD CD A 30 SG CYS A 16 1555 1555 2.53 LINK CD CD A 30 SG CYS A 20 1555 1555 2.55 LINK CD CD A 31 SG CYS A 11 1555 1555 2.54 LINK CD CD A 31 SG CYS A 16 1555 1555 2.53 LINK CD CD A 31 SG CYS A 25 1555 1555 2.58 LINK CD CD A 31 SG CYS A 27 1555 1555 2.56 SITE 1 AC1 4 CYS A 5 CYS A 9 CYS A 22 CYS A 25 SITE 1 AC2 4 CYS A 4 CYS A 5 CYS A 16 CYS A 20 SITE 1 AC3 4 CYS A 11 CYS A 16 CYS A 25 CYS A 27 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 1 11.235 0.553 9.071 1.00 2.13 N ATOM 2 CA PRO A 1 12.692 0.310 8.835 1.00 1.50 C ATOM 3 C PRO A 1 12.962 0.214 7.332 1.00 1.15 C ATOM 4 O PRO A 1 12.094 -0.136 6.557 1.00 1.97 O ATOM 5 CB PRO A 1 13.074 -1.005 9.513 1.00 2.10 C ATOM 6 CG PRO A 1 11.815 -1.559 10.168 1.00 2.61 C ATOM 7 CD PRO A 1 10.682 -0.576 9.880 1.00 2.63 C ATOM 8 H PRO A 1 11.110 1.448 9.586 1.00 2.60 H ATOM 9 H3 PRO A 1 10.737 0.601 8.160 1.00 2.45 H ATOM 10 HA PRO A 1 13.270 1.117 9.259 1.00 1.98 H ATOM 11 HB2 PRO A 1 13.444 -1.704 8.777 1.00 2.58 H ATOM 12 HB3 PRO A 1 13.830 -0.826 10.263 1.00 2.57 H ATOM 13 HG2 PRO A 1 11.578 -2.526 9.749 1.00 3.21 H ATOM 14 HG3 PRO A 1 11.964 -1.647 11.234 1.00 3.08 H ATOM 15 HD2 PRO A 1 9.900 -1.073 9.326 1.00 3.21 H ATOM 16 HD3 PRO A 1 10.284 -0.196 10.810 1.00 3.15 H ATOM 17 N GLY A 2 14.159 0.522 6.914 1.00 0.76 N ATOM 18 CA GLY A 2 14.482 0.449 5.461 1.00 0.52 C ATOM 19 C GLY A 2 13.540 1.370 4.681 1.00 0.52 C ATOM 20 O GLY A 2 12.477 0.956 4.264 1.00 0.54 O ATOM 21 H GLY A 2 14.845 0.802 7.555 1.00 1.47 H ATOM 22 HA2 GLY A 2 15.503 0.762 5.303 1.00 1.04 H ATOM 23 HA3 GLY A 2 14.360 -0.567 5.116 1.00 1.10 H ATOM 24 N PRO A 3 13.962 2.598 4.510 1.00 0.52 N ATOM 25 CA PRO A 3 13.181 3.616 3.783 1.00 0.54 C ATOM 26 C PRO A 3 13.391 3.479 2.270 1.00 0.49 C ATOM 27 O PRO A 3 13.305 4.442 1.534 1.00 0.80 O ATOM 28 CB PRO A 3 13.773 4.936 4.282 1.00 0.57 C ATOM 29 CG PRO A 3 15.201 4.611 4.791 1.00 0.57 C ATOM 30 CD PRO A 3 15.254 3.090 5.033 1.00 0.54 C ATOM 31 HA PRO A 3 12.136 3.557 4.037 1.00 0.57 H ATOM 32 HB2 PRO A 3 13.822 5.649 3.472 1.00 1.05 H ATOM 33 HB3 PRO A 3 13.173 5.330 5.088 1.00 1.07 H ATOM 34 HG2 PRO A 3 15.932 4.892 4.046 1.00 1.02 H ATOM 35 HG3 PRO A 3 15.393 5.139 5.713 1.00 1.06 H ATOM 36 HD2 PRO A 3 16.080 2.648 4.487 1.00 0.51 H ATOM 37 HD3 PRO A 3 15.340 2.877 6.088 1.00 0.59 H ATOM 38 N CYS A 4 13.686 2.298 1.801 1.00 0.22 N ATOM 39 CA CYS A 4 13.926 2.112 0.341 1.00 0.16 C ATOM 40 C CYS A 4 14.112 0.635 0.041 1.00 0.19 C ATOM 41 O CYS A 4 13.952 -0.214 0.895 1.00 0.37 O ATOM 42 CB CYS A 4 15.220 2.825 -0.051 1.00 0.15 C ATOM 43 SG CYS A 4 16.402 2.654 1.308 1.00 0.24 S ATOM 44 H CYS A 4 13.771 1.537 2.407 1.00 0.33 H ATOM 45 HA CYS A 4 13.100 2.509 -0.228 1.00 0.17 H ATOM 46 HB2 CYS A 4 15.626 2.376 -0.945 1.00 0.88 H ATOM 47 HB3 CYS A 4 15.019 3.871 -0.228 1.00 0.86 H ATOM 48 N CYS A 5 14.494 0.335 -1.165 1.00 0.16 N ATOM 49 CA CYS A 5 14.747 -1.074 -1.539 1.00 0.16 C ATOM 50 C CYS A 5 13.691 -1.989 -0.919 1.00 0.20 C ATOM 51 O CYS A 5 13.940 -3.146 -0.648 1.00 0.27 O ATOM 52 CB CYS A 5 16.136 -1.452 -1.036 1.00 0.14 C ATOM 53 SG CYS A 5 17.339 -0.305 -1.753 1.00 0.11 S ATOM 54 H CYS A 5 14.644 1.048 -1.820 1.00 0.28 H ATOM 55 HA CYS A 5 14.719 -1.170 -2.614 1.00 0.17 H ATOM 56 HB2 CYS A 5 16.167 -1.392 0.042 1.00 0.88 H ATOM 57 HB3 CYS A 5 16.367 -2.455 -1.356 1.00 0.91 H ATOM 58 N LYS A 6 12.508 -1.484 -0.706 1.00 0.25 N ATOM 59 CA LYS A 6 11.435 -2.331 -0.120 1.00 0.29 C ATOM 60 C LYS A 6 10.794 -3.158 -1.235 1.00 0.35 C ATOM 61 O LYS A 6 10.039 -4.077 -0.986 1.00 0.47 O ATOM 62 CB LYS A 6 10.376 -1.439 0.531 1.00 0.31 C ATOM 63 CG LYS A 6 10.061 -0.262 -0.394 1.00 1.31 C ATOM 64 CD LYS A 6 8.547 -0.045 -0.446 1.00 1.67 C ATOM 65 CE LYS A 6 8.184 1.205 0.357 1.00 2.40 C ATOM 66 NZ LYS A 6 8.796 2.403 -0.283 1.00 3.03 N ATOM 67 H LYS A 6 12.323 -0.551 -0.942 1.00 0.30 H ATOM 68 HA LYS A 6 11.860 -2.991 0.622 1.00 0.33 H ATOM 69 HB2 LYS A 6 9.477 -2.013 0.702 1.00 0.37 H ATOM 70 HB3 LYS A 6 10.749 -1.066 1.474 1.00 0.94 H ATOM 71 HG2 LYS A 6 10.540 0.630 -0.018 1.00 1.95 H ATOM 72 HG3 LYS A 6 10.428 -0.477 -1.387 1.00 1.94 H ATOM 73 HD2 LYS A 6 8.237 0.084 -1.473 1.00 2.01 H ATOM 74 HD3 LYS A 6 8.046 -0.903 -0.024 1.00 2.06 H ATOM 75 HE2 LYS A 6 7.110 1.318 0.380 1.00 2.83 H ATOM 76 HE3 LYS A 6 8.557 1.106 1.366 1.00 2.81 H ATOM 77 HZ1 LYS A 6 8.069 3.133 -0.421 1.00 3.38 H ATOM 78 HZ2 LYS A 6 9.199 2.135 -1.205 1.00 3.35 H ATOM 79 HZ3 LYS A 6 9.549 2.777 0.328 1.00 3.42 H ATOM 80 N ASP A 7 11.090 -2.835 -2.466 1.00 0.35 N ATOM 81 CA ASP A 7 10.502 -3.594 -3.601 1.00 0.46 C ATOM 82 C ASP A 7 11.599 -3.948 -4.609 1.00 0.39 C ATOM 83 O ASP A 7 11.572 -4.996 -5.224 1.00 0.76 O ATOM 84 CB ASP A 7 9.441 -2.732 -4.285 1.00 0.71 C ATOM 85 CG ASP A 7 8.079 -2.988 -3.639 1.00 0.89 C ATOM 86 OD1 ASP A 7 8.027 -3.064 -2.422 1.00 1.46 O ATOM 87 OD2 ASP A 7 7.110 -3.105 -4.371 1.00 1.56 O ATOM 88 H ASP A 7 11.698 -2.089 -2.644 1.00 0.34 H ATOM 89 HA ASP A 7 10.045 -4.500 -3.231 1.00 0.60 H ATOM 90 HB2 ASP A 7 9.701 -1.689 -4.175 1.00 1.50 H ATOM 91 HB3 ASP A 7 9.398 -2.982 -5.332 1.00 0.66 H ATOM 92 N LYS A 8 12.563 -3.084 -4.791 1.00 0.31 N ATOM 93 CA LYS A 8 13.651 -3.382 -5.766 1.00 0.35 C ATOM 94 C LYS A 8 15.015 -3.022 -5.157 1.00 0.29 C ATOM 95 O LYS A 8 15.535 -3.741 -4.328 1.00 0.36 O ATOM 96 CB LYS A 8 13.420 -2.575 -7.046 1.00 0.62 C ATOM 97 CG LYS A 8 12.868 -1.194 -6.685 1.00 1.25 C ATOM 98 CD LYS A 8 11.354 -1.175 -6.911 1.00 1.99 C ATOM 99 CE LYS A 8 10.975 0.069 -7.717 1.00 2.57 C ATOM 100 NZ LYS A 8 9.499 0.269 -7.657 1.00 3.24 N ATOM 101 H LYS A 8 12.569 -2.242 -4.290 1.00 0.59 H ATOM 102 HA LYS A 8 13.636 -4.436 -6.003 1.00 0.41 H ATOM 103 HB2 LYS A 8 14.355 -2.461 -7.574 1.00 0.63 H ATOM 104 HB3 LYS A 8 12.712 -3.093 -7.675 1.00 1.21 H ATOM 105 HG2 LYS A 8 13.079 -0.982 -5.648 1.00 1.68 H ATOM 106 HG3 LYS A 8 13.334 -0.446 -7.308 1.00 1.68 H ATOM 107 HD2 LYS A 8 11.061 -2.060 -7.456 1.00 2.46 H ATOM 108 HD3 LYS A 8 10.848 -1.155 -5.958 1.00 2.46 H ATOM 109 HE2 LYS A 8 11.472 0.933 -7.300 1.00 2.81 H ATOM 110 HE3 LYS A 8 11.279 -0.060 -8.745 1.00 3.03 H ATOM 111 HZ1 LYS A 8 9.158 0.612 -8.576 1.00 3.57 H ATOM 112 HZ2 LYS A 8 9.274 0.968 -6.919 1.00 3.65 H ATOM 113 HZ3 LYS A 8 9.036 -0.634 -7.432 1.00 3.54 H ATOM 114 N CYS A 9 15.600 -1.921 -5.559 1.00 0.21 N ATOM 115 CA CYS A 9 16.924 -1.532 -5.002 1.00 0.16 C ATOM 116 C CYS A 9 17.428 -0.274 -5.726 1.00 0.20 C ATOM 117 O CYS A 9 17.126 -0.052 -6.881 1.00 0.31 O ATOM 118 CB CYS A 9 17.909 -2.690 -5.198 1.00 0.10 C ATOM 119 SG CYS A 9 19.573 -2.189 -4.691 1.00 0.09 S ATOM 120 H CYS A 9 15.174 -1.352 -6.223 1.00 0.24 H ATOM 121 HA CYS A 9 16.816 -1.323 -3.955 1.00 0.20 H ATOM 122 HB2 CYS A 9 17.592 -3.532 -4.603 1.00 0.73 H ATOM 123 HB3 CYS A 9 17.923 -2.974 -6.240 1.00 0.72 H ATOM 124 N GLU A 10 18.183 0.559 -5.052 1.00 0.19 N ATOM 125 CA GLU A 10 18.689 1.807 -5.702 1.00 0.24 C ATOM 126 C GLU A 10 20.155 2.028 -5.324 1.00 0.17 C ATOM 127 O GLU A 10 21.052 1.748 -6.094 1.00 0.22 O ATOM 128 CB GLU A 10 17.855 2.998 -5.224 1.00 0.37 C ATOM 129 CG GLU A 10 16.379 2.744 -5.535 1.00 0.61 C ATOM 130 CD GLU A 10 15.880 3.793 -6.531 1.00 1.30 C ATOM 131 OE1 GLU A 10 16.269 3.718 -7.685 1.00 1.92 O ATOM 132 OE2 GLU A 10 15.117 4.653 -6.122 1.00 1.96 O ATOM 133 H GLU A 10 18.410 0.368 -4.118 1.00 0.21 H ATOM 134 HA GLU A 10 18.606 1.721 -6.774 1.00 0.30 H ATOM 135 HB2 GLU A 10 17.981 3.121 -4.159 1.00 0.67 H ATOM 136 HB3 GLU A 10 18.182 3.893 -5.731 1.00 0.67 H ATOM 137 HG2 GLU A 10 16.266 1.758 -5.963 1.00 1.14 H ATOM 138 HG3 GLU A 10 15.803 2.808 -4.624 1.00 1.02 H ATOM 139 N CYS A 11 20.408 2.513 -4.138 1.00 0.12 N ATOM 140 CA CYS A 11 21.811 2.731 -3.706 1.00 0.12 C ATOM 141 C CYS A 11 22.583 3.517 -4.763 1.00 0.17 C ATOM 142 O CYS A 11 23.798 3.505 -4.793 1.00 0.28 O ATOM 143 CB CYS A 11 22.445 1.376 -3.558 1.00 0.13 C ATOM 144 SG CYS A 11 23.716 1.426 -2.272 1.00 0.17 S ATOM 145 H CYS A 11 19.682 2.709 -3.527 1.00 0.15 H ATOM 146 HA CYS A 11 21.834 3.252 -2.762 1.00 0.15 H ATOM 147 HB2 CYS A 11 21.679 0.664 -3.286 1.00 0.13 H ATOM 148 HB3 CYS A 11 22.874 1.101 -4.502 1.00 0.15 H ATOM 149 N ALA A 12 21.898 4.187 -5.634 1.00 0.18 N ATOM 150 CA ALA A 12 22.608 4.960 -6.695 1.00 0.26 C ATOM 151 C ALA A 12 22.212 6.432 -6.609 1.00 0.22 C ATOM 152 O ALA A 12 23.044 7.316 -6.653 1.00 0.33 O ATOM 153 CB ALA A 12 22.224 4.410 -8.070 1.00 0.33 C ATOM 154 H ALA A 12 20.919 4.177 -5.594 1.00 0.20 H ATOM 155 HA ALA A 12 23.674 4.866 -6.556 1.00 0.34 H ATOM 156 HB1 ALA A 12 23.082 4.444 -8.724 1.00 1.05 H ATOM 157 HB2 ALA A 12 21.428 5.008 -8.488 1.00 1.08 H ATOM 158 HB3 ALA A 12 21.890 3.388 -7.968 1.00 1.08 H ATOM 159 N GLU A 13 20.947 6.696 -6.483 1.00 0.14 N ATOM 160 CA GLU A 13 20.477 8.097 -6.389 1.00 0.19 C ATOM 161 C GLU A 13 20.279 8.443 -4.921 1.00 0.30 C ATOM 162 O GLU A 13 19.398 9.196 -4.557 1.00 0.78 O ATOM 163 CB GLU A 13 19.147 8.204 -7.119 1.00 0.26 C ATOM 164 CG GLU A 13 18.632 9.633 -7.014 1.00 1.19 C ATOM 165 CD GLU A 13 17.729 9.943 -8.210 1.00 1.45 C ATOM 166 OE1 GLU A 13 18.132 9.650 -9.323 1.00 1.83 O ATOM 167 OE2 GLU A 13 16.649 10.467 -7.991 1.00 2.01 O ATOM 168 H GLU A 13 20.296 5.969 -6.446 1.00 0.15 H ATOM 169 HA GLU A 13 21.200 8.763 -6.836 1.00 0.28 H ATOM 170 HB2 GLU A 13 19.287 7.937 -8.151 1.00 0.32 H ATOM 171 HB3 GLU A 13 18.434 7.531 -6.666 1.00 0.65 H ATOM 172 HG2 GLU A 13 18.072 9.741 -6.099 1.00 1.70 H ATOM 173 HG3 GLU A 13 19.469 10.313 -7.007 1.00 1.81 H ATOM 174 N GLY A 14 21.069 7.859 -4.072 1.00 0.33 N ATOM 175 CA GLY A 14 20.905 8.110 -2.616 1.00 0.38 C ATOM 176 C GLY A 14 19.687 7.311 -2.149 1.00 0.49 C ATOM 177 O GLY A 14 19.218 7.448 -1.037 1.00 0.70 O ATOM 178 H GLY A 14 21.747 7.228 -4.394 1.00 0.65 H ATOM 179 HA2 GLY A 14 21.785 7.781 -2.085 1.00 0.45 H ATOM 180 HA3 GLY A 14 20.742 9.164 -2.441 1.00 0.75 H ATOM 181 N GLY A 15 19.174 6.479 -3.018 1.00 0.53 N ATOM 182 CA GLY A 15 17.986 5.653 -2.690 1.00 0.88 C ATOM 183 C GLY A 15 18.057 5.120 -1.255 1.00 0.63 C ATOM 184 O GLY A 15 17.047 4.784 -0.669 1.00 0.81 O ATOM 185 H GLY A 15 19.573 6.401 -3.908 1.00 0.38 H ATOM 186 HA2 GLY A 15 17.094 6.249 -2.807 1.00 1.08 H ATOM 187 HA3 GLY A 15 17.951 4.817 -3.379 1.00 1.21 H ATOM 188 N CYS A 16 19.227 5.003 -0.685 1.00 0.35 N ATOM 189 CA CYS A 16 19.310 4.451 0.691 1.00 0.22 C ATOM 190 C CYS A 16 19.655 5.529 1.711 1.00 0.30 C ATOM 191 O CYS A 16 20.241 6.547 1.400 1.00 0.33 O ATOM 192 CB CYS A 16 20.355 3.348 0.710 1.00 0.21 C ATOM 193 SG CYS A 16 20.045 2.286 -0.715 1.00 0.16 S ATOM 194 H CYS A 16 20.042 5.244 -1.165 1.00 0.42 H ATOM 195 HA CYS A 16 18.360 4.030 0.950 1.00 0.36 H ATOM 196 HB2 CYS A 16 21.343 3.777 0.643 1.00 0.25 H ATOM 197 HB3 CYS A 16 20.265 2.779 1.617 1.00 0.28 H ATOM 198 N LYS A 17 19.270 5.298 2.935 1.00 0.41 N ATOM 199 CA LYS A 17 19.537 6.283 4.016 1.00 0.56 C ATOM 200 C LYS A 17 20.216 5.576 5.191 1.00 0.50 C ATOM 201 O LYS A 17 21.337 5.877 5.550 1.00 0.74 O ATOM 202 CB LYS A 17 18.203 6.869 4.485 1.00 0.67 C ATOM 203 CG LYS A 17 18.410 7.638 5.792 1.00 0.88 C ATOM 204 CD LYS A 17 17.618 6.962 6.912 1.00 1.77 C ATOM 205 CE LYS A 17 16.187 7.503 6.923 1.00 2.16 C ATOM 206 NZ LYS A 17 15.448 6.931 8.084 1.00 2.92 N ATOM 207 H LYS A 17 18.790 4.467 3.142 1.00 0.41 H ATOM 208 HA LYS A 17 20.172 7.073 3.645 1.00 0.81 H ATOM 209 HB2 LYS A 17 17.819 7.540 3.730 1.00 1.02 H ATOM 210 HB3 LYS A 17 17.495 6.063 4.646 1.00 0.61 H ATOM 211 HG2 LYS A 17 19.460 7.641 6.045 1.00 1.34 H ATOM 212 HG3 LYS A 17 18.067 8.654 5.670 1.00 1.36 H ATOM 213 HD2 LYS A 17 17.598 5.895 6.746 1.00 2.38 H ATOM 214 HD3 LYS A 17 18.088 7.169 7.862 1.00 2.39 H ATOM 215 HE2 LYS A 17 16.209 8.579 7.005 1.00 2.53 H ATOM 216 HE3 LYS A 17 15.689 7.222 6.006 1.00 2.37 H ATOM 217 HZ1 LYS A 17 15.586 5.901 8.110 1.00 3.40 H ATOM 218 HZ2 LYS A 17 14.434 7.144 7.988 1.00 3.20 H ATOM 219 HZ3 LYS A 17 15.809 7.349 8.964 1.00 3.29 H ATOM 220 N THR A 18 19.536 4.637 5.787 1.00 0.37 N ATOM 221 CA THR A 18 20.107 3.897 6.938 1.00 0.60 C ATOM 222 C THR A 18 19.301 2.627 7.152 1.00 0.74 C ATOM 223 O THR A 18 19.720 1.533 6.829 1.00 0.94 O ATOM 224 CB THR A 18 19.995 4.746 8.203 1.00 0.62 C ATOM 225 OG1 THR A 18 18.637 5.111 8.401 1.00 0.51 O ATOM 226 CG2 THR A 18 20.841 6.002 8.059 1.00 0.75 C ATOM 227 H THR A 18 18.642 4.416 5.476 1.00 0.30 H ATOM 228 HA THR A 18 21.133 3.656 6.741 1.00 0.78 H ATOM 229 HB THR A 18 20.339 4.176 9.049 1.00 0.81 H ATOM 230 HG1 THR A 18 18.509 5.281 9.337 1.00 0.84 H ATOM 231 HG21 THR A 18 20.317 6.713 7.439 1.00 1.29 H ATOM 232 HG22 THR A 18 21.785 5.749 7.603 1.00 1.25 H ATOM 233 HG23 THR A 18 21.013 6.431 9.034 1.00 1.33 H ATOM 234 N GLY A 19 18.136 2.784 7.704 1.00 0.76 N ATOM 235 CA GLY A 19 17.252 1.615 7.969 1.00 1.07 C ATOM 236 C GLY A 19 17.305 0.622 6.800 1.00 0.72 C ATOM 237 O GLY A 19 17.020 -0.546 6.976 1.00 0.52 O ATOM 238 H GLY A 19 17.842 3.687 7.954 1.00 0.64 H ATOM 239 HA2 GLY A 19 17.582 1.124 8.871 1.00 1.24 H ATOM 240 HA3 GLY A 19 16.237 1.958 8.100 1.00 1.67 H ATOM 241 N CYS A 20 17.653 1.078 5.614 1.00 0.69 N ATOM 242 CA CYS A 20 17.720 0.167 4.424 1.00 0.37 C ATOM 243 C CYS A 20 18.074 -1.256 4.860 1.00 0.19 C ATOM 244 O CYS A 20 19.168 -1.522 5.317 1.00 0.25 O ATOM 245 CB CYS A 20 18.806 0.660 3.463 1.00 0.33 C ATOM 246 SG CYS A 20 18.995 -0.524 2.102 1.00 0.21 S ATOM 247 H CYS A 20 17.862 2.027 5.502 1.00 0.91 H ATOM 248 HA CYS A 20 16.767 0.163 3.917 1.00 0.44 H ATOM 249 HB2 CYS A 20 18.523 1.624 3.065 1.00 1.16 H ATOM 250 HB3 CYS A 20 19.742 0.751 3.994 1.00 0.76 H ATOM 251 N LYS A 21 17.162 -2.175 4.711 1.00 0.17 N ATOM 252 CA LYS A 21 17.453 -3.578 5.104 1.00 0.20 C ATOM 253 C LYS A 21 17.657 -4.407 3.838 1.00 0.17 C ATOM 254 O LYS A 21 17.807 -5.612 3.888 1.00 0.17 O ATOM 255 CB LYS A 21 16.280 -4.145 5.907 1.00 0.39 C ATOM 256 CG LYS A 21 14.972 -3.551 5.385 1.00 1.05 C ATOM 257 CD LYS A 21 13.829 -4.539 5.629 1.00 1.55 C ATOM 258 CE LYS A 21 13.238 -4.977 4.288 1.00 2.28 C ATOM 259 NZ LYS A 21 12.842 -6.411 4.364 1.00 2.93 N ATOM 260 H LYS A 21 16.291 -1.944 4.328 1.00 0.29 H ATOM 261 HA LYS A 21 18.349 -3.607 5.704 1.00 0.25 H ATOM 262 HB2 LYS A 21 16.256 -5.220 5.799 1.00 1.08 H ATOM 263 HB3 LYS A 21 16.401 -3.891 6.949 1.00 1.07 H ATOM 264 HG2 LYS A 21 14.767 -2.626 5.902 1.00 1.56 H ATOM 265 HG3 LYS A 21 15.063 -3.359 4.327 1.00 1.71 H ATOM 266 HD2 LYS A 21 14.206 -5.403 6.156 1.00 2.07 H ATOM 267 HD3 LYS A 21 13.062 -4.062 6.222 1.00 1.92 H ATOM 268 HE2 LYS A 21 12.370 -4.375 4.063 1.00 2.71 H ATOM 269 HE3 LYS A 21 13.977 -4.849 3.510 1.00 2.71 H ATOM 270 HZ1 LYS A 21 13.536 -6.991 3.852 1.00 3.35 H ATOM 271 HZ2 LYS A 21 11.902 -6.534 3.934 1.00 3.26 H ATOM 272 HZ3 LYS A 21 12.810 -6.710 5.359 1.00 3.26 H ATOM 273 N CYS A 22 17.661 -3.766 2.700 1.00 0.17 N ATOM 274 CA CYS A 22 17.852 -4.514 1.428 1.00 0.15 C ATOM 275 C CYS A 22 19.290 -5.026 1.351 1.00 0.17 C ATOM 276 O CYS A 22 20.222 -4.266 1.174 1.00 0.19 O ATOM 277 CB CYS A 22 17.564 -3.579 0.250 1.00 0.14 C ATOM 278 SG CYS A 22 18.183 -4.293 -1.303 1.00 0.09 S ATOM 279 H CYS A 22 17.535 -2.790 2.682 1.00 0.20 H ATOM 280 HA CYS A 22 17.168 -5.347 1.401 1.00 0.18 H ATOM 281 HB2 CYS A 22 16.498 -3.429 0.174 1.00 0.37 H ATOM 282 HB3 CYS A 22 18.047 -2.629 0.423 1.00 0.32 H ATOM 283 N THR A 23 19.479 -6.311 1.476 1.00 0.23 N ATOM 284 CA THR A 23 20.856 -6.871 1.404 1.00 0.29 C ATOM 285 C THR A 23 21.206 -7.161 -0.057 1.00 0.29 C ATOM 286 O THR A 23 21.843 -8.147 -0.370 1.00 0.55 O ATOM 287 CB THR A 23 20.924 -8.169 2.213 1.00 0.36 C ATOM 288 OG1 THR A 23 19.607 -8.591 2.539 1.00 1.02 O ATOM 289 CG2 THR A 23 21.718 -7.930 3.498 1.00 1.03 C ATOM 290 H THR A 23 18.713 -6.907 1.614 1.00 0.25 H ATOM 291 HA THR A 23 21.558 -6.157 1.808 1.00 0.30 H ATOM 292 HB THR A 23 21.414 -8.933 1.629 1.00 0.86 H ATOM 293 HG1 THR A 23 19.601 -9.551 2.563 1.00 1.41 H ATOM 294 HG21 THR A 23 21.048 -7.951 4.345 1.00 1.59 H ATOM 295 HG22 THR A 23 22.203 -6.966 3.447 1.00 1.59 H ATOM 296 HG23 THR A 23 22.464 -8.703 3.610 1.00 1.63 H ATOM 297 N SER A 24 20.793 -6.307 -0.953 1.00 0.11 N ATOM 298 CA SER A 24 21.098 -6.528 -2.392 1.00 0.10 C ATOM 299 C SER A 24 22.063 -5.446 -2.876 1.00 0.10 C ATOM 300 O SER A 24 22.794 -5.636 -3.828 1.00 0.13 O ATOM 301 CB SER A 24 19.804 -6.460 -3.205 1.00 0.11 C ATOM 302 OG SER A 24 18.844 -7.340 -2.640 1.00 0.30 O ATOM 303 H SER A 24 20.282 -5.519 -0.680 1.00 0.26 H ATOM 304 HA SER A 24 21.553 -7.499 -2.518 1.00 0.13 H ATOM 305 HB2 SER A 24 19.421 -5.450 -3.188 1.00 0.31 H ATOM 306 HB3 SER A 24 20.005 -6.752 -4.225 1.00 0.27 H ATOM 307 HG SER A 24 18.054 -6.831 -2.444 1.00 0.92 H ATOM 308 N CYS A 25 22.078 -4.310 -2.228 1.00 0.10 N ATOM 309 CA CYS A 25 23.007 -3.231 -2.666 1.00 0.12 C ATOM 310 C CYS A 25 24.271 -3.259 -1.820 1.00 0.16 C ATOM 311 O CYS A 25 24.273 -3.701 -0.688 1.00 0.17 O ATOM 312 CB CYS A 25 22.352 -1.845 -2.528 1.00 0.11 C ATOM 313 SG CYS A 25 21.388 -1.722 -0.988 1.00 0.10 S ATOM 314 H CYS A 25 21.486 -4.173 -1.460 1.00 0.11 H ATOM 315 HA CYS A 25 23.277 -3.393 -3.699 1.00 0.13 H ATOM 316 HB2 CYS A 25 23.128 -1.090 -2.523 1.00 0.14 H ATOM 317 HB3 CYS A 25 21.702 -1.677 -3.371 1.00 0.10 H ATOM 318 N ARG A 26 25.340 -2.752 -2.358 1.00 0.20 N ATOM 319 CA ARG A 26 26.608 -2.701 -1.590 1.00 0.25 C ATOM 320 C ARG A 26 26.477 -1.523 -0.638 1.00 0.24 C ATOM 321 O ARG A 26 27.185 -0.540 -0.727 1.00 0.27 O ATOM 322 CB ARG A 26 27.764 -2.465 -2.557 1.00 0.33 C ATOM 323 CG ARG A 26 27.526 -1.152 -3.306 1.00 0.36 C ATOM 324 CD ARG A 26 28.799 -0.304 -3.270 1.00 1.03 C ATOM 325 NE ARG A 26 29.636 -0.613 -4.463 1.00 1.19 N ATOM 326 CZ ARG A 26 30.125 0.358 -5.185 1.00 1.80 C ATOM 327 NH1 ARG A 26 29.398 0.907 -6.120 1.00 2.50 N ATOM 328 NH2 ARG A 26 31.342 0.779 -4.973 1.00 2.47 N ATOM 329 H ARG A 26 25.299 -2.378 -3.263 1.00 0.21 H ATOM 330 HA ARG A 26 26.753 -3.618 -1.039 1.00 0.27 H ATOM 331 HB2 ARG A 26 28.691 -2.407 -2.008 1.00 0.40 H ATOM 332 HB3 ARG A 26 27.810 -3.280 -3.264 1.00 0.33 H ATOM 333 HG2 ARG A 26 27.264 -1.366 -4.332 1.00 0.69 H ATOM 334 HG3 ARG A 26 26.717 -0.611 -2.835 1.00 0.39 H ATOM 335 HD2 ARG A 26 28.534 0.743 -3.276 1.00 1.73 H ATOM 336 HD3 ARG A 26 29.356 -0.530 -2.372 1.00 1.64 H ATOM 337 HE ARG A 26 29.818 -1.544 -4.706 1.00 1.57 H ATOM 338 HH11 ARG A 26 28.466 0.584 -6.282 1.00 2.75 H ATOM 339 HH12 ARG A 26 29.773 1.651 -6.673 1.00 3.14 H ATOM 340 HH21 ARG A 26 31.899 0.358 -4.257 1.00 2.71 H ATOM 341 HH22 ARG A 26 31.717 1.523 -5.526 1.00 3.11 H ATOM 342 N CYS A 27 25.517 -1.605 0.235 1.00 0.21 N ATOM 343 CA CYS A 27 25.247 -0.488 1.168 1.00 0.22 C ATOM 344 C CYS A 27 26.243 -0.527 2.328 1.00 0.26 C ATOM 345 O CYS A 27 26.925 0.439 2.605 1.00 0.34 O ATOM 346 CB CYS A 27 23.834 -0.662 1.697 1.00 0.20 C ATOM 347 SG CYS A 27 23.043 0.950 1.842 1.00 0.21 S ATOM 348 H CYS A 27 24.937 -2.394 0.245 1.00 0.20 H ATOM 349 HA CYS A 27 25.320 0.449 0.655 1.00 0.22 H ATOM 350 HB2 CYS A 27 23.267 -1.287 1.023 1.00 0.17 H ATOM 351 HB3 CYS A 27 23.882 -1.123 2.662 1.00 0.22 H ATOM 352 N ALA A 28 26.334 -1.637 3.008 1.00 0.33 N ATOM 353 CA ALA A 28 27.286 -1.737 4.149 1.00 0.37 C ATOM 354 C ALA A 28 28.265 -2.886 3.897 1.00 1.34 C ATOM 355 O ALA A 28 29.343 -2.855 4.468 1.00 2.14 O ATOM 356 CB ALA A 28 26.510 -2.002 5.440 1.00 1.32 C ATOM 357 OXT ALA A 28 27.920 -3.776 3.138 1.00 2.05 O ATOM 358 H ALA A 28 25.775 -2.406 2.767 1.00 0.43 H ATOM 359 HA ALA A 28 27.834 -0.811 4.242 1.00 0.97 H ATOM 360 HB1 ALA A 28 26.230 -1.062 5.891 1.00 1.86 H ATOM 361 HB2 ALA A 28 27.131 -2.560 6.125 1.00 1.94 H ATOM 362 HB3 ALA A 28 25.620 -2.572 5.214 1.00 1.92 H TER 363 ALA A 28 HETATM 364 CD CD A 29 19.126 -2.084 -2.176 1.00 0.07 CD HETATM 365 CD CD A 30 18.096 1.019 0.281 1.00 0.16 CD HETATM 366 CD CD A 31 22.033 0.730 -0.502 1.00 0.15 CD CONECT 43 365 CONECT 53 364 365 CONECT 119 364 CONECT 144 366 CONECT 193 365 366 CONECT 246 365 CONECT 278 364 CONECT 313 364 366 CONECT 347 366 CONECT 364 53 119 278 313 CONECT 365 43 53 193 246 CONECT 366 144 193 313 347 MASTER 151 0 3 0 0 0 3 6 365 1 12 3 END