USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) HEADER METAL BINDING PROTEIN 16-MAY-02 1J5L TITLE NMR STRUCTURE OF THE ISOLATED BETA_C DOMAIN OF LOBSTER TITLE 2 METALLOTHIONEIN-1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: METALLOTHIONEIN-1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: BETA_C DOMAIN (RESIDUES 29-58); 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 BETA-DOMAIN, METALLOPROTEIN, CADMIUM-SULFUR-CLUSTER, METAL KEYWDS 2 BINDING PROTEIN EXPDTA SOLUTION NMR AUTHOR A.MUNOZ,F.H.FORSTERLING,C.F.SHAW III,D.H.PETERING REVDAT 4 24-FEB-09 1J5L 1 VERSN REVDAT 3 01-APR-03 1J5L 1 JRNL REVDAT 2 23-DEC-02 1J5L 1 EXPDTA JRNL REMARK REVDAT 1 22-MAY-02 1J5L 0 SPRSDE 22-MAY-02 1J5L 1HZQ 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 228 NOE REMARK 3 BASED DISTANCE RESTRAINTS, 20 DIHEDRAL ANGLE RESTRAINTS AND 33 REMARK 3 METAL CLUSTER RESTRAINTS DERIVED FROM 113CD-HSQC-TOCSY REMARK 3 EXPERIMENTS. REMARK 4 REMARK 4 1J5L 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 RCSB001640. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 7.4 REMARK 210 IONIC STRENGTH : 5MM TRIS REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 2-3MM 113CD3-MT-BETA_C, 5MM D REMARK 210 -TRIS BUFFER; 2-3MM 113CD3-MT- REMARK 210 BETA_C, 5MM D-TRIS BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, 2D NOESY, 2D TOCSY, REMARK 210 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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES 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 3 -146.15 -80.59 REMARK 500 LYS A 5 42.72 -94.76 REMARK 500 SER A 8 -86.23 173.39 REMARK 500 CYS A 12 93.27 32.33 REMARK 500 SER A 14 -58.57 -153.94 REMARK 500 LYS A 15 -44.02 -164.01 REMARK 500 CYS A 18 -74.42 -90.21 REMARK 500 SER A 23 49.85 -78.46 REMARK 500 LYS A 24 179.93 176.18 REMARK 500 CYS A 26 107.46 -42.15 REMARK 500 SER A 27 72.50 -60.20 REMARK 500 CYS A 28 -24.95 178.55 REMARK 500 CYS A 29 -160.66 -72.95 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 32 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 12 SG REMARK 620 2 CYS A 18 SG 110.4 REMARK 620 3 CYS A 22 SG 108.4 109.0 REMARK 620 4 CYS A 29 SG 107.7 109.4 111.9 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 33 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 6 SG REMARK 620 2 CYS A 10 SG 107.6 REMARK 620 3 CYS A 28 SG 106.7 111.5 REMARK 620 4 CYS A 29 SG 108.7 112.7 109.5 REMARK 620 5 CYS A 29 N 169.8 73.6 81.8 62.3 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 34 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 3 SG REMARK 620 2 CYS A 6 SG 108.4 REMARK 620 3 CYS A 22 SG 110.2 104.9 REMARK 620 4 CYS A 26 SG 108.2 114.6 110.5 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 32 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 33 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 34 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4754 RELATED DB: BMRB REMARK 900 CONTAINS 1H CHEMICAL SHIFTS AND 3JHNHA AND 3JHAHB COUPLING REMARK 900 CONSTANTS REMARK 900 RELATED ID: 1J5M RELATED DB: PDB REMARK 900 CONTAINS THE MINIMIZED AVERAGE STRUCTURE OF THE BETA_N REMARK 900 DOMAIN OF THIS PROTEIN DBREF 1J5L A 2 31 UNP P29499 MT1_HOMAM 29 58 SEQRES 1 A 30 PRO CYS GLU LYS CYS THR SER GLY CYS LYS CYS PRO SER SEQRES 2 A 30 LYS ASP GLU CYS ALA LYS THR CYS SER LYS PRO CYS SER SEQRES 3 A 30 CYS CYS PRO THR HET CD A 32 1 HET CD A 33 1 HET CD A 34 1 HETNAM CD CADMIUM ION FORMUL 2 CD 3(CD 2+) HELIX 1 1 CYS A 3 THR A 7 5 5 HELIX 2 2 GLU A 17 CYS A 22 1 6 LINK CD CD A 32 SG CYS A 12 1555 1555 2.55 LINK CD CD A 32 SG CYS A 18 1555 1555 2.54 LINK CD CD A 32 SG CYS A 22 1555 1555 2.55 LINK CD CD A 32 SG CYS A 29 1555 1555 2.54 LINK CD CD A 33 SG CYS A 6 1555 1555 2.55 LINK CD CD A 33 SG CYS A 10 1555 1555 2.55 LINK CD CD A 33 SG CYS A 28 1555 1555 2.55 LINK CD CD A 33 SG CYS A 29 1555 1555 2.57 LINK CD CD A 34 SG CYS A 3 1555 1555 2.55 LINK CD CD A 34 SG CYS A 6 1555 1555 2.54 LINK CD CD A 34 SG CYS A 22 1555 1555 2.54 LINK CD CD A 34 SG CYS A 26 1555 1555 2.57 LINK CD CD A 33 N CYS A 29 1555 1555 2.89 SITE *** AC1 4 CYS A 12 CYS A 18 CYS A 22 CYS A 29 SITE *** AC2 5 CYS A 6 CYS A 10 CYS A 26 CYS A 28 SITE *** AC2 5 CYS A 29 SITE *** AC3 4 CYS A 3 CYS A 6 CYS A 22 CYS A 26 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 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 63:sc= 0.412 USER MOD Single : A 8 SER OG : rot 180:sc= -0.257 USER MOD Single : A 11 LYS NZ :NH3+ 146:sc= -0.125 (180deg=-1.51!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.672 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.0834 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 2 19.407 6.873 -4.270 1.00 0.91 N ATOM 2 CA PRO A 2 18.831 5.512 -4.440 1.00 0.75 C ATOM 3 C PRO A 2 19.552 4.769 -5.568 1.00 0.65 C ATOM 4 O PRO A 2 19.563 5.204 -6.703 1.00 0.83 O ATOM 5 CB PRO A 2 17.373 5.769 -4.807 1.00 0.95 C ATOM 6 CG PRO A 2 17.366 7.133 -5.409 1.00 1.18 C ATOM 7 CD PRO A 2 18.475 7.907 -4.748 1.00 1.17 C ATOM 0 HA PRO A 2 18.932 4.894 -3.548 1.00 0.75 H new ATOM 0 HB2 PRO A 2 17.005 5.024 -5.512 1.00 0.95 H new ATOM 0 HB3 PRO A 2 16.730 5.721 -3.928 1.00 0.95 H new ATOM 0 HG2 PRO A 2 17.521 7.080 -6.487 1.00 1.18 H new ATOM 0 HG3 PRO A 2 16.405 7.621 -5.248 1.00 1.18 H new ATOM 0 HD2 PRO A 2 18.960 8.585 -5.450 1.00 1.17 H new ATOM 0 HD3 PRO A 2 18.100 8.515 -3.925 1.00 1.17 H new ATOM 17 N CYS A 3 20.160 3.654 -5.265 1.00 0.49 N ATOM 18 CA CYS A 3 20.882 2.894 -6.313 1.00 0.55 C ATOM 19 C CYS A 3 19.904 2.057 -7.142 1.00 0.71 C ATOM 20 O CYS A 3 18.777 2.447 -7.378 1.00 1.61 O ATOM 21 CB CYS A 3 21.875 2.000 -5.554 1.00 0.35 C ATOM 22 SG CYS A 3 21.026 0.553 -4.861 1.00 0.13 S ATOM 0 H CYS A 3 20.185 3.240 -4.333 1.00 0.49 H new ATOM 0 HA CYS A 3 21.394 3.551 -7.017 1.00 0.55 H new ATOM 0 HB2 CYS A 3 22.669 1.676 -6.227 1.00 0.35 H new ATOM 0 HB3 CYS A 3 22.348 2.569 -4.754 1.00 0.35 H new ATOM 27 N GLU A 4 20.333 0.911 -7.584 1.00 0.32 N ATOM 28 CA GLU A 4 19.447 0.034 -8.401 1.00 0.32 C ATOM 29 C GLU A 4 18.103 -0.186 -7.712 1.00 0.27 C ATOM 30 O GLU A 4 17.056 0.163 -8.220 1.00 0.32 O ATOM 31 CB GLU A 4 20.187 -1.300 -8.472 1.00 0.35 C ATOM 32 CG GLU A 4 19.905 -1.971 -9.818 1.00 1.04 C ATOM 33 CD GLU A 4 19.079 -3.240 -9.592 1.00 1.59 C ATOM 34 OE1 GLU A 4 19.585 -4.145 -8.949 1.00 2.30 O ATOM 35 OE2 GLU A 4 17.956 -3.284 -10.066 1.00 2.18 O ATOM 0 H GLU A 4 21.267 0.539 -7.414 1.00 0.32 H new ATOM 0 HA GLU A 4 19.244 0.474 -9.377 1.00 0.32 H new ATOM 0 HB2 GLU A 4 21.258 -1.140 -8.351 1.00 0.35 H new ATOM 0 HB3 GLU A 4 19.867 -1.949 -7.656 1.00 0.35 H new ATOM 0 HG2 GLU A 4 19.367 -1.286 -10.473 1.00 1.04 H new ATOM 0 HG3 GLU A 4 20.842 -2.218 -10.317 1.00 1.04 H new ATOM 42 N LYS A 5 18.141 -0.817 -6.579 1.00 0.24 N ATOM 43 CA LYS A 5 16.897 -1.143 -5.843 1.00 0.25 C ATOM 44 C LYS A 5 16.552 -0.089 -4.784 1.00 0.23 C ATOM 45 O LYS A 5 16.146 -0.418 -3.687 1.00 0.33 O ATOM 46 CB LYS A 5 17.244 -2.472 -5.196 1.00 0.30 C ATOM 47 CG LYS A 5 16.473 -3.589 -5.893 1.00 0.54 C ATOM 48 CD LYS A 5 16.431 -4.824 -4.991 1.00 1.18 C ATOM 49 CE LYS A 5 15.654 -4.496 -3.714 1.00 1.70 C ATOM 50 NZ LYS A 5 15.378 -5.819 -3.085 1.00 2.39 N ATOM 0 H LYS A 5 18.999 -1.127 -6.123 1.00 0.24 H new ATOM 0 HA LYS A 5 16.019 -1.176 -6.488 1.00 0.25 H new ATOM 0 HB2 LYS A 5 18.316 -2.655 -5.267 1.00 0.30 H new ATOM 0 HB3 LYS A 5 16.994 -2.449 -4.135 1.00 0.30 H new ATOM 0 HG2 LYS A 5 15.460 -3.258 -6.121 1.00 0.54 H new ATOM 0 HG3 LYS A 5 16.949 -3.836 -6.842 1.00 0.54 H new ATOM 0 HD2 LYS A 5 15.957 -5.654 -5.515 1.00 1.18 H new ATOM 0 HD3 LYS A 5 17.444 -5.141 -4.742 1.00 1.18 H new ATOM 0 HE2 LYS A 5 16.236 -3.856 -3.050 1.00 1.70 H new ATOM 0 HE3 LYS A 5 14.729 -3.965 -3.939 1.00 1.70 H new ATOM 0 HZ1 LYS A 5 14.847 -5.679 -2.202 1.00 2.39 H new ATOM 0 HZ2 LYS A 5 14.817 -6.403 -3.737 1.00 2.39 H new ATOM 0 HZ3 LYS A 5 16.277 -6.298 -2.876 1.00 2.39 H new ATOM 64 N CYS A 6 16.685 1.171 -5.098 1.00 0.15 N ATOM 65 CA CYS A 6 16.333 2.218 -4.089 1.00 0.14 C ATOM 66 C CYS A 6 15.579 3.376 -4.745 1.00 0.18 C ATOM 67 O CYS A 6 15.211 4.331 -4.091 1.00 0.41 O ATOM 68 CB CYS A 6 17.661 2.694 -3.501 1.00 0.12 C ATOM 69 SG CYS A 6 18.117 1.608 -2.129 1.00 0.12 S ATOM 0 H CYS A 6 17.017 1.521 -5.997 1.00 0.15 H new ATOM 0 HA CYS A 6 15.675 1.821 -3.316 1.00 0.14 H new ATOM 0 HB2 CYS A 6 18.438 2.682 -4.266 1.00 0.12 H new ATOM 0 HB3 CYS A 6 17.572 3.723 -3.153 1.00 0.12 H new ATOM 74 N THR A 7 15.322 3.296 -6.020 1.00 0.36 N ATOM 75 CA THR A 7 14.565 4.392 -6.686 1.00 0.42 C ATOM 76 C THR A 7 13.076 4.228 -6.373 1.00 0.53 C ATOM 77 O THR A 7 12.246 4.171 -7.258 1.00 0.96 O ATOM 78 CB THR A 7 14.828 4.209 -8.182 1.00 0.42 C ATOM 79 OG1 THR A 7 14.249 2.986 -8.616 1.00 1.35 O ATOM 80 CG2 THR A 7 16.335 4.182 -8.438 1.00 1.49 C ATOM 0 H THR A 7 15.601 2.525 -6.627 1.00 0.36 H new ATOM 0 HA THR A 7 14.867 5.384 -6.350 1.00 0.42 H new ATOM 0 HB THR A 7 14.384 5.038 -8.734 1.00 0.42 H new ATOM 0 HG1 THR A 7 13.276 3.026 -8.503 1.00 1.35 H new ATOM 0 HG21 THR A 7 16.521 4.052 -9.504 1.00 1.49 H new ATOM 0 HG22 THR A 7 16.778 5.121 -8.105 1.00 1.49 H new ATOM 0 HG23 THR A 7 16.783 3.354 -7.888 1.00 1.49 H new ATOM 88 N SER A 8 12.739 4.132 -5.114 1.00 0.58 N ATOM 89 CA SER A 8 11.313 3.947 -4.731 1.00 0.68 C ATOM 90 C SER A 8 11.207 3.700 -3.223 1.00 0.67 C ATOM 91 O SER A 8 11.012 4.610 -2.443 1.00 0.98 O ATOM 92 CB SER A 8 10.874 2.704 -5.501 1.00 0.74 C ATOM 93 OG SER A 8 9.686 2.183 -4.923 1.00 1.38 O ATOM 0 H SER A 8 13.394 4.174 -4.333 1.00 0.58 H new ATOM 0 HA SER A 8 10.698 4.817 -4.959 1.00 0.68 H new ATOM 0 HB2 SER A 8 10.702 2.954 -6.548 1.00 0.74 H new ATOM 0 HB3 SER A 8 11.662 1.952 -5.478 1.00 0.74 H new ATOM 0 HG SER A 8 9.403 1.386 -5.418 1.00 1.38 H new ATOM 99 N GLY A 9 11.342 2.467 -2.813 1.00 0.64 N ATOM 100 CA GLY A 9 11.260 2.141 -1.362 1.00 0.65 C ATOM 101 C GLY A 9 12.291 1.057 -1.042 1.00 0.60 C ATOM 102 O GLY A 9 12.383 0.057 -1.727 1.00 1.45 O ATOM 0 H GLY A 9 11.506 1.668 -3.425 1.00 0.64 H new ATOM 0 HA2 GLY A 9 11.451 3.032 -0.764 1.00 0.65 H new ATOM 0 HA3 GLY A 9 10.258 1.795 -1.109 1.00 0.65 H new ATOM 106 N CYS A 10 13.075 1.246 -0.018 1.00 0.44 N ATOM 107 CA CYS A 10 14.105 0.223 0.325 1.00 0.36 C ATOM 108 C CYS A 10 13.992 -0.195 1.789 1.00 0.36 C ATOM 109 O CYS A 10 13.711 0.607 2.658 1.00 0.42 O ATOM 110 CB CYS A 10 15.444 0.913 0.071 1.00 0.59 C ATOM 111 SG CYS A 10 15.453 2.546 0.856 1.00 0.19 S ATOM 0 H CYS A 10 13.049 2.061 0.595 1.00 0.44 H new ATOM 0 HA CYS A 10 13.987 -0.685 -0.267 1.00 0.36 H new ATOM 0 HB2 CYS A 10 16.257 0.305 0.467 1.00 0.59 H new ATOM 0 HB3 CYS A 10 15.614 1.014 -1.001 1.00 0.59 H new ATOM 116 N LYS A 11 14.226 -1.447 2.069 1.00 0.37 N ATOM 117 CA LYS A 11 14.151 -1.921 3.476 1.00 0.38 C ATOM 118 C LYS A 11 15.441 -1.545 4.203 1.00 0.35 C ATOM 119 O LYS A 11 15.421 -0.805 5.165 1.00 0.62 O ATOM 120 CB LYS A 11 14.008 -3.440 3.380 1.00 0.45 C ATOM 121 CG LYS A 11 12.608 -3.789 2.871 1.00 1.12 C ATOM 122 CD LYS A 11 12.107 -5.049 3.579 1.00 1.58 C ATOM 123 CE LYS A 11 10.757 -4.761 4.239 1.00 2.25 C ATOM 124 NZ LYS A 11 9.886 -4.278 3.130 1.00 2.89 N ATOM 0 H LYS A 11 14.466 -2.162 1.382 1.00 0.37 H new ATOM 0 HA LYS A 11 13.322 -1.478 4.028 1.00 0.38 H new ATOM 0 HB2 LYS A 11 14.763 -3.845 2.706 1.00 0.45 H new ATOM 0 HB3 LYS A 11 14.175 -3.894 4.357 1.00 0.45 H new ATOM 0 HG2 LYS A 11 11.925 -2.960 3.055 1.00 1.12 H new ATOM 0 HG3 LYS A 11 12.631 -3.949 1.793 1.00 1.12 H new ATOM 0 HD2 LYS A 11 12.007 -5.866 2.864 1.00 1.58 H new ATOM 0 HD3 LYS A 11 12.830 -5.369 4.329 1.00 1.58 H new ATOM 0 HE2 LYS A 11 10.345 -5.657 4.704 1.00 2.25 H new ATOM 0 HE3 LYS A 11 10.852 -4.010 5.023 1.00 2.25 H new ATOM 0 HZ1 LYS A 11 8.908 -4.592 3.294 1.00 2.89 H new ATOM 0 HZ2 LYS A 11 9.914 -3.239 3.094 1.00 2.89 H new ATOM 0 HZ3 LYS A 11 10.227 -4.665 2.227 1.00 2.89 H new ATOM 138 N CYS A 12 16.561 -2.037 3.726 1.00 0.25 N ATOM 139 CA CYS A 12 17.878 -1.709 4.359 1.00 0.18 C ATOM 140 C CYS A 12 17.712 -1.511 5.869 1.00 0.22 C ATOM 141 O CYS A 12 17.392 -0.436 6.324 1.00 0.24 O ATOM 142 CB CYS A 12 18.316 -0.420 3.653 1.00 0.12 C ATOM 143 SG CYS A 12 18.562 -0.805 1.899 1.00 0.18 S ATOM 0 H CYS A 12 16.618 -2.657 2.918 1.00 0.25 H new ATOM 0 HA CYS A 12 18.619 -2.501 4.251 1.00 0.18 H new ATOM 0 HB2 CYS A 12 17.560 0.356 3.771 1.00 0.12 H new ATOM 0 HB3 CYS A 12 19.237 -0.038 4.093 1.00 0.12 H new ATOM 148 N PRO A 13 17.921 -2.576 6.593 1.00 0.25 N ATOM 149 CA PRO A 13 17.781 -2.536 8.070 1.00 0.30 C ATOM 150 C PRO A 13 18.951 -1.779 8.701 1.00 0.31 C ATOM 151 O PRO A 13 18.771 -0.954 9.576 1.00 0.38 O ATOM 152 CB PRO A 13 17.808 -4.007 8.472 1.00 0.34 C ATOM 153 CG PRO A 13 18.549 -4.696 7.370 1.00 0.31 C ATOM 154 CD PRO A 13 18.304 -3.908 6.109 1.00 0.26 C ATOM 0 HA PRO A 13 16.877 -2.024 8.399 1.00 0.30 H new ATOM 0 HB2 PRO A 13 18.308 -4.145 9.431 1.00 0.34 H new ATOM 0 HB3 PRO A 13 16.799 -4.406 8.579 1.00 0.34 H new ATOM 0 HG2 PRO A 13 19.615 -4.743 7.594 1.00 0.31 H new ATOM 0 HG3 PRO A 13 18.202 -5.723 7.256 1.00 0.31 H new ATOM 0 HD2 PRO A 13 19.197 -3.865 5.485 1.00 0.26 H new ATOM 0 HD3 PRO A 13 17.515 -4.356 5.505 1.00 0.26 H new ATOM 162 N SER A 14 20.150 -2.053 8.267 1.00 0.28 N ATOM 163 CA SER A 14 21.329 -1.349 8.845 1.00 0.31 C ATOM 164 C SER A 14 22.471 -1.313 7.828 1.00 0.31 C ATOM 165 O SER A 14 22.943 -0.260 7.448 1.00 0.42 O ATOM 166 CB SER A 14 21.725 -2.177 10.068 1.00 0.34 C ATOM 167 OG SER A 14 20.580 -2.843 10.579 1.00 1.34 O ATOM 0 H SER A 14 20.364 -2.733 7.538 1.00 0.28 H new ATOM 0 HA SER A 14 21.105 -0.315 9.109 1.00 0.31 H new ATOM 0 HB2 SER A 14 22.491 -2.904 9.796 1.00 0.34 H new ATOM 0 HB3 SER A 14 22.156 -1.532 10.834 1.00 0.34 H new ATOM 0 HG SER A 14 20.833 -3.375 11.362 1.00 1.34 H new ATOM 173 N LYS A 15 22.919 -2.455 7.381 1.00 0.29 N ATOM 174 CA LYS A 15 24.029 -2.476 6.388 1.00 0.30 C ATOM 175 C LYS A 15 24.125 -3.850 5.716 1.00 0.29 C ATOM 176 O LYS A 15 24.291 -3.954 4.517 1.00 0.43 O ATOM 177 CB LYS A 15 25.292 -2.188 7.200 1.00 0.38 C ATOM 178 CG LYS A 15 25.485 -0.676 7.325 1.00 1.21 C ATOM 179 CD LYS A 15 26.969 -0.367 7.533 1.00 1.59 C ATOM 180 CE LYS A 15 27.414 0.701 6.532 1.00 2.30 C ATOM 181 NZ LYS A 15 28.900 0.595 6.496 1.00 2.95 N ATOM 0 H LYS A 15 22.566 -3.370 7.660 1.00 0.29 H new ATOM 0 HA LYS A 15 23.878 -1.748 5.591 1.00 0.30 H new ATOM 0 HB2 LYS A 15 25.211 -2.638 8.190 1.00 0.38 H new ATOM 0 HB3 LYS A 15 26.159 -2.637 6.715 1.00 0.38 H new ATOM 0 HG2 LYS A 15 25.121 -0.177 6.427 1.00 1.21 H new ATOM 0 HG3 LYS A 15 24.902 -0.292 8.162 1.00 1.21 H new ATOM 0 HD2 LYS A 15 27.139 -0.019 8.552 1.00 1.59 H new ATOM 0 HD3 LYS A 15 27.562 -1.272 7.402 1.00 1.59 H new ATOM 0 HE2 LYS A 15 26.981 0.525 5.547 1.00 2.30 H new ATOM 0 HE3 LYS A 15 27.096 1.695 6.847 1.00 2.30 H new ATOM 0 HZ1 LYS A 15 29.282 1.297 5.830 1.00 2.95 H new ATOM 0 HZ2 LYS A 15 29.284 0.774 7.446 1.00 2.95 H new ATOM 0 HZ3 LYS A 15 29.173 -0.360 6.187 1.00 2.95 H new ATOM 195 N ASP A 16 24.028 -4.903 6.480 1.00 0.33 N ATOM 196 CA ASP A 16 24.120 -6.269 5.885 1.00 0.32 C ATOM 197 C ASP A 16 23.330 -6.340 4.574 1.00 0.28 C ATOM 198 O ASP A 16 23.763 -6.940 3.611 1.00 0.50 O ATOM 199 CB ASP A 16 23.504 -7.198 6.932 1.00 0.39 C ATOM 200 CG ASP A 16 23.881 -8.646 6.614 1.00 1.16 C ATOM 201 OD1 ASP A 16 25.028 -9.001 6.835 1.00 1.88 O ATOM 202 OD2 ASP A 16 23.018 -9.376 6.156 1.00 1.85 O ATOM 0 H ASP A 16 23.889 -4.878 7.490 1.00 0.33 H new ATOM 0 HA ASP A 16 25.148 -6.543 5.646 1.00 0.32 H new ATOM 0 HB2 ASP A 16 23.859 -6.929 7.927 1.00 0.39 H new ATOM 0 HB3 ASP A 16 22.420 -7.087 6.940 1.00 0.39 H new ATOM 207 N GLU A 17 22.176 -5.734 4.531 1.00 0.22 N ATOM 208 CA GLU A 17 21.359 -5.771 3.281 1.00 0.28 C ATOM 209 C GLU A 17 21.493 -4.447 2.544 1.00 0.26 C ATOM 210 O GLU A 17 21.218 -4.339 1.366 1.00 0.39 O ATOM 211 CB GLU A 17 19.909 -5.981 3.732 1.00 0.42 C ATOM 212 CG GLU A 17 19.869 -6.912 4.945 1.00 1.24 C ATOM 213 CD GLU A 17 20.301 -8.319 4.524 1.00 1.97 C ATOM 214 OE1 GLU A 17 21.496 -8.551 4.443 1.00 2.70 O ATOM 215 OE2 GLU A 17 19.429 -9.139 4.291 1.00 2.48 O ATOM 0 H GLU A 17 21.762 -5.215 5.305 1.00 0.22 H new ATOM 0 HA GLU A 17 21.684 -6.563 2.606 1.00 0.28 H new ATOM 0 HB2 GLU A 17 19.455 -5.022 3.984 1.00 0.42 H new ATOM 0 HB3 GLU A 17 19.324 -6.407 2.917 1.00 0.42 H new ATOM 0 HG2 GLU A 17 20.529 -6.536 5.727 1.00 1.24 H new ATOM 0 HG3 GLU A 17 18.863 -6.939 5.363 1.00 1.24 H new ATOM 222 N CYS A 18 21.902 -3.439 3.244 1.00 0.17 N ATOM 223 CA CYS A 18 22.050 -2.101 2.619 1.00 0.14 C ATOM 224 C CYS A 18 23.460 -1.916 2.049 1.00 0.16 C ATOM 225 O CYS A 18 23.662 -1.962 0.851 1.00 0.30 O ATOM 226 CB CYS A 18 21.785 -1.146 3.774 1.00 0.17 C ATOM 227 SG CYS A 18 22.260 0.536 3.313 1.00 0.14 S ATOM 0 H CYS A 18 22.144 -3.482 4.234 1.00 0.17 H new ATOM 0 HA CYS A 18 21.376 -1.941 1.777 1.00 0.14 H new ATOM 0 HB2 CYS A 18 20.729 -1.173 4.043 1.00 0.17 H new ATOM 0 HB3 CYS A 18 22.346 -1.462 4.653 1.00 0.17 H new ATOM 232 N ALA A 19 24.437 -1.710 2.890 1.00 0.20 N ATOM 233 CA ALA A 19 25.829 -1.527 2.385 1.00 0.22 C ATOM 234 C ALA A 19 26.120 -2.544 1.279 1.00 0.22 C ATOM 235 O ALA A 19 26.938 -2.319 0.409 1.00 0.32 O ATOM 236 CB ALA A 19 26.727 -1.779 3.596 1.00 0.25 C ATOM 0 H ALA A 19 24.332 -1.660 3.903 1.00 0.20 H new ATOM 0 HA ALA A 19 25.991 -0.536 1.960 1.00 0.22 H new ATOM 0 HB1 ALA A 19 27.771 -1.663 3.305 1.00 0.25 H new ATOM 0 HB2 ALA A 19 26.487 -1.063 4.382 1.00 0.25 H new ATOM 0 HB3 ALA A 19 26.564 -2.791 3.966 1.00 0.25 H new ATOM 242 N LYS A 20 25.448 -3.661 1.308 1.00 0.21 N ATOM 243 CA LYS A 20 25.666 -4.702 0.270 1.00 0.29 C ATOM 244 C LYS A 20 25.148 -4.216 -1.087 1.00 0.32 C ATOM 245 O LYS A 20 25.813 -4.328 -2.098 1.00 0.65 O ATOM 246 CB LYS A 20 24.839 -5.886 0.760 1.00 0.32 C ATOM 247 CG LYS A 20 25.764 -6.948 1.357 1.00 0.53 C ATOM 248 CD LYS A 20 25.196 -8.339 1.068 1.00 1.01 C ATOM 249 CE LYS A 20 26.324 -9.371 1.121 1.00 1.65 C ATOM 250 NZ LYS A 20 26.364 -9.964 -0.245 1.00 2.22 N ATOM 0 H LYS A 20 24.751 -3.898 2.014 1.00 0.21 H new ATOM 0 HA LYS A 20 26.719 -4.949 0.133 1.00 0.29 H new ATOM 0 HB2 LYS A 20 24.119 -5.554 1.508 1.00 0.32 H new ATOM 0 HB3 LYS A 20 24.268 -6.310 -0.066 1.00 0.32 H new ATOM 0 HG2 LYS A 20 26.763 -6.856 0.932 1.00 0.53 H new ATOM 0 HG3 LYS A 20 25.860 -6.799 2.432 1.00 0.53 H new ATOM 0 HD2 LYS A 20 24.426 -8.588 1.798 1.00 1.01 H new ATOM 0 HD3 LYS A 20 24.721 -8.353 0.087 1.00 1.01 H new ATOM 0 HE2 LYS A 20 27.275 -8.904 1.377 1.00 1.65 H new ATOM 0 HE3 LYS A 20 26.128 -10.132 1.877 1.00 1.65 H new ATOM 0 HZ1 LYS A 20 27.114 -10.683 -0.290 1.00 2.22 H new ATOM 0 HZ2 LYS A 20 25.447 -10.407 -0.458 1.00 2.22 H new ATOM 0 HZ3 LYS A 20 26.558 -9.217 -0.942 1.00 2.22 H new ATOM 264 N THR A 21 23.957 -3.687 -1.110 1.00 0.22 N ATOM 265 CA THR A 21 23.370 -3.198 -2.391 1.00 0.22 C ATOM 266 C THR A 21 23.574 -1.685 -2.523 1.00 0.19 C ATOM 267 O THR A 21 23.337 -1.105 -3.564 1.00 0.22 O ATOM 268 CB THR A 21 21.880 -3.540 -2.270 1.00 0.23 C ATOM 269 OG1 THR A 21 21.671 -4.882 -2.683 1.00 0.29 O ATOM 270 CG2 THR A 21 21.041 -2.600 -3.142 1.00 0.24 C ATOM 0 H THR A 21 23.360 -3.571 -0.291 1.00 0.22 H new ATOM 0 HA THR A 21 23.830 -3.649 -3.271 1.00 0.22 H new ATOM 0 HB THR A 21 21.574 -3.420 -1.231 1.00 0.23 H new ATOM 0 HG1 THR A 21 20.720 -5.104 -2.605 1.00 0.29 H new ATOM 0 HG21 THR A 21 19.986 -2.857 -3.044 1.00 0.24 H new ATOM 0 HG22 THR A 21 21.195 -1.570 -2.819 1.00 0.24 H new ATOM 0 HG23 THR A 21 21.344 -2.703 -4.184 1.00 0.24 H new ATOM 278 N CYS A 22 23.988 -1.041 -1.470 1.00 0.15 N ATOM 279 CA CYS A 22 24.181 0.439 -1.530 1.00 0.13 C ATOM 280 C CYS A 22 25.590 0.817 -1.093 1.00 0.15 C ATOM 281 O CYS A 22 25.850 1.039 0.073 1.00 0.18 O ATOM 282 CB CYS A 22 23.143 1.020 -0.566 1.00 0.13 C ATOM 283 SG CYS A 22 21.592 0.105 -0.754 1.00 0.13 S ATOM 0 H CYS A 22 24.202 -1.471 -0.570 1.00 0.15 H new ATOM 0 HA CYS A 22 24.056 0.823 -2.542 1.00 0.13 H new ATOM 0 HB2 CYS A 22 23.501 0.949 0.461 1.00 0.13 H new ATOM 0 HB3 CYS A 22 22.984 2.078 -0.775 1.00 0.13 H new ATOM 288 N SER A 23 26.500 0.922 -2.021 1.00 0.15 N ATOM 289 CA SER A 23 27.887 1.320 -1.655 1.00 0.17 C ATOM 290 C SER A 23 27.921 2.831 -1.439 1.00 0.18 C ATOM 291 O SER A 23 28.742 3.532 -1.993 1.00 0.19 O ATOM 292 CB SER A 23 28.748 0.933 -2.856 1.00 0.18 C ATOM 293 OG SER A 23 30.026 0.506 -2.406 1.00 1.17 O ATOM 0 H SER A 23 26.344 0.750 -3.014 1.00 0.15 H new ATOM 0 HA SER A 23 28.241 0.840 -0.743 1.00 0.17 H new ATOM 0 HB2 SER A 23 28.265 0.136 -3.421 1.00 0.18 H new ATOM 0 HB3 SER A 23 28.854 1.783 -3.530 1.00 0.18 H new ATOM 0 HG SER A 23 30.578 0.256 -3.177 1.00 1.17 H new ATOM 299 N LYS A 24 27.011 3.334 -0.656 1.00 0.17 N ATOM 300 CA LYS A 24 26.944 4.794 -0.417 1.00 0.18 C ATOM 301 C LYS A 24 25.732 5.097 0.456 1.00 0.17 C ATOM 302 O LYS A 24 25.001 4.204 0.835 1.00 0.19 O ATOM 303 CB LYS A 24 26.766 5.389 -1.804 1.00 0.17 C ATOM 304 CG LYS A 24 28.086 5.998 -2.281 1.00 0.20 C ATOM 305 CD LYS A 24 28.398 5.498 -3.695 1.00 0.21 C ATOM 306 CE LYS A 24 27.553 6.274 -4.707 1.00 1.29 C ATOM 307 NZ LYS A 24 27.927 5.703 -6.033 1.00 1.85 N ATOM 0 H LYS A 24 26.303 2.786 -0.167 1.00 0.17 H new ATOM 0 HA LYS A 24 27.822 5.194 0.090 1.00 0.18 H new ATOM 0 HB2 LYS A 24 26.438 4.618 -2.501 1.00 0.17 H new ATOM 0 HB3 LYS A 24 25.989 6.153 -1.785 1.00 0.17 H new ATOM 0 HG2 LYS A 24 28.020 7.086 -2.275 1.00 0.20 H new ATOM 0 HG3 LYS A 24 28.892 5.724 -1.601 1.00 0.20 H new ATOM 0 HD2 LYS A 24 29.458 5.629 -3.913 1.00 0.21 H new ATOM 0 HD3 LYS A 24 28.187 4.431 -3.770 1.00 0.21 H new ATOM 0 HE2 LYS A 24 26.488 6.151 -4.510 1.00 1.29 H new ATOM 0 HE3 LYS A 24 27.765 7.342 -4.662 1.00 1.29 H new ATOM 0 HZ1 LYS A 24 27.389 6.184 -6.782 1.00 1.85 H new ATOM 0 HZ2 LYS A 24 28.945 5.840 -6.195 1.00 1.85 H new ATOM 0 HZ3 LYS A 24 27.708 4.686 -6.047 1.00 1.85 H new ATOM 321 N PRO A 25 25.556 6.347 0.744 1.00 0.17 N ATOM 322 CA PRO A 25 24.420 6.772 1.576 1.00 0.16 C ATOM 323 C PRO A 25 23.155 6.922 0.724 1.00 0.14 C ATOM 324 O PRO A 25 22.569 7.984 0.656 1.00 0.14 O ATOM 325 CB PRO A 25 24.876 8.118 2.127 1.00 0.18 C ATOM 326 CG PRO A 25 25.889 8.635 1.144 1.00 0.19 C ATOM 327 CD PRO A 25 26.394 7.471 0.329 1.00 0.20 C ATOM 0 HA PRO A 25 24.166 6.058 2.360 1.00 0.16 H new ATOM 0 HB2 PRO A 25 24.037 8.807 2.224 1.00 0.18 H new ATOM 0 HB3 PRO A 25 25.314 8.007 3.119 1.00 0.18 H new ATOM 0 HG2 PRO A 25 25.439 9.386 0.495 1.00 0.19 H new ATOM 0 HG3 PRO A 25 26.714 9.118 1.667 1.00 0.19 H new ATOM 0 HD2 PRO A 25 26.300 7.664 -0.740 1.00 0.20 H new ATOM 0 HD3 PRO A 25 27.448 7.275 0.526 1.00 0.20 H new ATOM 335 N CYS A 26 22.722 5.865 0.079 1.00 0.13 N ATOM 336 CA CYS A 26 21.487 5.960 -0.755 1.00 0.12 C ATOM 337 C CYS A 26 20.424 6.775 -0.016 1.00 0.12 C ATOM 338 O CYS A 26 19.848 6.330 0.956 1.00 0.12 O ATOM 339 CB CYS A 26 21.027 4.511 -0.980 1.00 0.11 C ATOM 340 SG CYS A 26 21.731 3.901 -2.528 1.00 0.11 S ATOM 0 H CYS A 26 23.168 4.948 0.095 1.00 0.13 H new ATOM 0 HA CYS A 26 21.664 6.463 -1.706 1.00 0.12 H new ATOM 0 HB2 CYS A 26 21.345 3.882 -0.149 1.00 0.11 H new ATOM 0 HB3 CYS A 26 19.939 4.463 -1.017 1.00 0.11 H new ATOM 345 N SER A 27 20.180 7.979 -0.467 1.00 0.13 N ATOM 346 CA SER A 27 19.173 8.851 0.206 1.00 0.15 C ATOM 347 C SER A 27 17.789 8.200 0.188 1.00 0.16 C ATOM 348 O SER A 27 16.902 8.620 -0.528 1.00 0.18 O ATOM 349 CB SER A 27 19.164 10.144 -0.611 1.00 0.16 C ATOM 350 OG SER A 27 20.486 10.444 -1.035 1.00 1.37 O ATOM 0 H SER A 27 20.638 8.397 -1.277 1.00 0.13 H new ATOM 0 HA SER A 27 19.421 9.024 1.253 1.00 0.15 H new ATOM 0 HB2 SER A 27 18.509 10.036 -1.475 1.00 0.16 H new ATOM 0 HB3 SER A 27 18.768 10.963 -0.011 1.00 0.16 H new ATOM 0 HG SER A 27 20.481 11.271 -1.560 1.00 1.37 H new ATOM 356 N CYS A 28 17.597 7.180 0.975 1.00 0.16 N ATOM 357 CA CYS A 28 16.266 6.504 1.010 1.00 0.17 C ATOM 358 C CYS A 28 16.292 5.317 1.977 1.00 0.17 C ATOM 359 O CYS A 28 15.273 4.931 2.515 1.00 0.19 O ATOM 360 CB CYS A 28 15.983 6.030 -0.422 1.00 0.18 C ATOM 361 SG CYS A 28 17.522 5.552 -1.247 1.00 0.15 S ATOM 0 H CYS A 28 18.302 6.783 1.596 1.00 0.16 H new ATOM 0 HA CYS A 28 15.488 7.183 1.359 1.00 0.17 H new ATOM 0 HB2 CYS A 28 15.296 5.184 -0.402 1.00 0.18 H new ATOM 0 HB3 CYS A 28 15.494 6.825 -0.985 1.00 0.18 H new ATOM 366 N CYS A 29 17.440 4.745 2.228 1.00 0.16 N ATOM 367 CA CYS A 29 17.478 3.605 3.189 1.00 0.17 C ATOM 368 C CYS A 29 17.280 4.193 4.601 1.00 0.19 C ATOM 369 O CYS A 29 16.788 5.298 4.717 1.00 0.21 O ATOM 370 CB CYS A 29 18.855 2.932 3.061 1.00 0.15 C ATOM 371 SG CYS A 29 19.630 3.133 1.424 1.00 0.13 S ATOM 0 H CYS A 29 18.336 5.011 1.819 1.00 0.16 H new ATOM 0 HA CYS A 29 16.703 2.865 2.992 1.00 0.17 H new ATOM 0 HB2 CYS A 29 19.521 3.343 3.820 1.00 0.15 H new ATOM 0 HB3 CYS A 29 18.749 1.868 3.273 1.00 0.15 H new ATOM 376 N PRO A 30 17.651 3.473 5.642 1.00 0.20 N ATOM 377 CA PRO A 30 17.468 4.021 7.014 1.00 0.24 C ATOM 378 C PRO A 30 18.490 5.127 7.292 1.00 0.29 C ATOM 379 O PRO A 30 19.219 5.082 8.263 1.00 0.30 O ATOM 380 CB PRO A 30 17.723 2.827 7.922 1.00 0.21 C ATOM 381 CG PRO A 30 18.609 1.932 7.125 1.00 0.19 C ATOM 382 CD PRO A 30 18.250 2.127 5.673 1.00 0.20 C ATOM 0 HA PRO A 30 16.483 4.464 7.161 1.00 0.24 H new ATOM 0 HB2 PRO A 30 18.201 3.132 8.853 1.00 0.21 H new ATOM 0 HB3 PRO A 30 16.792 2.327 8.190 1.00 0.21 H new ATOM 0 HG2 PRO A 30 19.657 2.175 7.298 1.00 0.19 H new ATOM 0 HG3 PRO A 30 18.470 0.892 7.419 1.00 0.19 H new ATOM 0 HD2 PRO A 30 19.129 2.064 5.031 1.00 0.20 H new ATOM 0 HD3 PRO A 30 17.548 1.368 5.328 1.00 0.20 H new ATOM 390 N THR A 31 18.550 6.118 6.449 1.00 0.35 N ATOM 391 CA THR A 31 19.525 7.225 6.665 1.00 0.41 C ATOM 392 C THR A 31 18.814 8.579 6.584 1.00 0.69 C ATOM 393 O THR A 31 17.612 8.608 6.792 1.00 1.38 O ATOM 394 CB THR A 31 20.542 7.085 5.531 1.00 0.69 C ATOM 395 OG1 THR A 31 19.888 7.281 4.284 1.00 1.48 O ATOM 396 CG2 THR A 31 21.163 5.688 5.569 1.00 1.44 C ATOM 397 OXT THR A 31 19.484 9.563 6.317 1.00 1.37 O ATOM 0 H THR A 31 17.966 6.211 5.618 1.00 0.35 H new ATOM 0 HA THR A 31 19.998 7.173 7.645 1.00 0.41 H new ATOM 0 HB THR A 31 21.327 7.832 5.652 1.00 0.69 H new ATOM 0 HG1 THR A 31 20.538 7.193 3.556 1.00 1.48 H new ATOM 0 HG21 THR A 31 21.887 5.590 4.760 1.00 1.44 H new ATOM 0 HG22 THR A 31 21.664 5.538 6.525 1.00 1.44 H new ATOM 0 HG23 THR A 31 20.381 4.939 5.448 1.00 1.44 H new TER 405 THR A 31 HETATM 406 CD CD A 32 20.527 0.755 1.465 1.00 0.12 CD HETATM 407 CD CD A 33 17.661 3.226 -0.218 1.00 0.14 CD HETATM 408 CD CD A 34 20.621 1.588 -2.569 1.00 0.11 CD CONECT 22 408 CONECT 69 407 408 CONECT 111 407 CONECT 143 406 CONECT 227 406 CONECT 283 406 408 CONECT 340 408 CONECT 361 407 CONECT 366 407 CONECT 371 406 407 CONECT 406 143 227 283 371 CONECT 407 69 111 361 366 CONECT 407 371 CONECT 408 22 69 283 340 END