USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 hydrogens (0 hets) HEADER METALLOTHIONEIN 22-NOV-94 1DMC TITLE THE THREE-DIMENSIONAL SOLUTION STRUCTURE OF CALLINECTES TITLE 2 SAPIDUS METALLOTHIONEIN-I DETERMINED BY HOMONUCLEAR AND TITLE 3 HETERONUCLEAR MAGNETIC RESONANCE SPECTROSCOPY COMPND MOL_ID: 1; COMPND 2 MOLECULE: CD6 METALLOTHIONEIN-1; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CALLINECTES SAPIDUS; SOURCE 3 ORGANISM_COMMON: BLUE CRAB; SOURCE 4 ORGANISM_TAXID: 6763 KEYWDS METALLOTHIONEIN EXPDTA SOLUTION NMR AUTHOR S.S.NARULA,M.BROUWER,Y.HUA,I.M.ARMITAGE REVDAT 2 24-FEB-09 1DMC 1 VERSN REVDAT 1 07-FEB-95 1DMC 0 JRNL AUTH S.S.NARULA,M.BROUWER,Y.HUA,I.M.ARMITAGE JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF JRNL TITL 2 CALLINECTES SAPIDUS METALLOTHIONEIN-1 DETERMINED JRNL TITL 3 BY HOMONUCLEAR AND HETERONUCLEAR MAGNETIC JRNL TITL 4 RESONANCE SPECTROSCOPY. JRNL REF BIOCHEMISTRY V. 34 620 1995 JRNL REFN ISSN 0006-2960 JRNL PMID 7819257 JRNL DOI 10.1021/BI00002A029 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.S.NARULA,M.BROUWER,I.M.ARMITAGE REMARK 1 TITL ESTABLISHMENT OF TWO DISTINCT PROTEIN DOMAINS IN REMARK 1 TITL 2 BLUE CRAB CALLINECTES SAPIDUS METALLOTHIONEIN-I REMARK 1 TITL 3 THROUGH HETERONUCLEAR (1H-113CD) AND HOMONUCLEAR REMARK 1 TITL 4 (1H-1H) CORRELATION NMR EXPERIMENT REMARK 1 REF MAGN.RESON.CHEM. V. 31 96 1993 REMARK 1 REFN ISSN 0749-1581 REMARK 1 REFERENCE 2 REMARK 1 AUTH B.A.MESSERLE,A.SCHAEFFER,M.VASAK,J.H.R.KAEGI, REMARK 1 AUTH 2 K.WUTHRICH REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF HUMAN [113CD-7] REMARK 1 TITL 2 METALLOTHIONEIN-2 IN SOLUTION DETERMINED BY REMARK 1 TITL 3 NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY REMARK 1 REF J.MOL.BIOL. V. 214 765 1990 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1DMC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL 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: 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: 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 -166.38 -66.70 REMARK 500 LYS A 5 13.77 -149.01 REMARK 500 THR A 7 -88.94 -49.47 REMARK 500 CYS A 26 -163.70 -51.09 REMARK 500 CYS A 28 -24.52 -150.81 REMARK 500 CYS A 29 -154.56 -61.83 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 101 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 12 SG REMARK 620 2 CYS A 18 SG 109.4 REMARK 620 3 CYS A 29 SG 114.0 96.1 REMARK 620 4 CYS A 22 SG 107.3 108.9 120.3 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 102 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 10 SG REMARK 620 2 CYS A 29 SG 113.1 REMARK 620 3 CYS A 6 SG 108.2 112.7 REMARK 620 4 CYS A 28 SG 104.8 112.4 105.1 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 6 SG REMARK 620 2 CYS A 3 SG 94.4 REMARK 620 3 CYS A 26 SG 120.3 116.3 REMARK 620 4 CYS A 22 SG 108.5 106.4 109.5 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 101 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 102 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 106 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1DMD RELATED DB: PDB DBREF 1DMC A 1 31 UNP P55949 MT1_CALSI 29 59 SEQRES 1 A 31 SER PRO CYS GLN LYS CYS THR SER GLY CYS LYS CYS ALA SEQRES 2 A 31 THR LYS GLU GLU CYS SER LYS THR CYS THR LYS PRO CYS SEQRES 3 A 31 SER CYS CYS PRO LYS HET CD A 101 1 HET CD A 102 1 HET CD A 106 1 HETNAM CD CADMIUM ION FORMUL 2 CD 3(CD 2+) HELIX 1 1 THR A 14 CYS A 22 1 9 LINK CD CD A 101 SG CYS A 12 1555 1555 2.54 LINK CD CD A 101 SG CYS A 18 1555 1555 2.55 LINK CD CD A 101 SG CYS A 29 1555 1555 2.55 LINK CD CD A 101 SG CYS A 22 1555 1555 2.56 LINK CD CD A 102 SG CYS A 10 1555 1555 2.55 LINK CD CD A 102 SG CYS A 29 1555 1555 2.54 LINK CD CD A 102 SG CYS A 6 1555 1555 2.54 LINK CD CD A 102 SG CYS A 28 1555 1555 2.55 LINK CD CD A 106 SG CYS A 6 1555 1555 2.56 LINK CD CD A 106 SG CYS A 3 1555 1555 2.60 LINK CD CD A 106 SG CYS A 26 1555 1555 2.59 LINK CD CD A 106 SG CYS A 22 1555 1555 2.54 SITE *** AC1 6 CYS A 12 CYS A 18 CYS A 22 CYS A 29 SITE *** AC1 6 CD A 102 CD A 106 SITE *** AC2 5 CYS A 6 CYS A 10 CYS A 28 CYS A 29 SITE *** AC2 5 CD A 101 SITE *** AC3 5 CYS A 3 CYS A 6 CYS A 22 CYS A 26 SITE *** AC3 5 CD A 101 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 1 SER N :NH3+ 175:sc= 0 (180deg=-0.00234) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= -0.182 (180deg=-0.866) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -46:sc= 0.029 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 THR OG1 : 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 70:sc= -2.77! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 6.401 7.027 0.668 1.00 0.00 N ATOM 2 CA SER A 1 7.444 5.991 0.917 1.00 0.00 C ATOM 3 C SER A 1 6.778 4.695 1.387 1.00 0.00 C ATOM 4 O SER A 1 6.102 4.666 2.397 1.00 0.00 O ATOM 5 CB SER A 1 8.422 6.492 1.981 1.00 0.00 C ATOM 6 OG SER A 1 9.506 7.154 1.341 1.00 0.00 O ATOM 0 H1 SER A 1 6.859 7.930 0.431 1.00 0.00 H new ATOM 0 H2 SER A 1 5.796 6.727 -0.123 1.00 0.00 H new ATOM 0 H3 SER A 1 5.820 7.147 1.522 1.00 0.00 H new ATOM 0 HA SER A 1 7.991 5.797 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 1 7.917 7.173 2.666 1.00 0.00 H new ATOM 0 HB3 SER A 1 8.790 5.657 2.577 1.00 0.00 H new ATOM 0 HG SER A 1 10.136 7.479 2.018 1.00 0.00 H new ATOM 14 N PRO A 2 6.994 3.663 0.614 1.00 0.00 N ATOM 15 CA PRO A 2 6.446 2.328 0.867 1.00 0.00 C ATOM 16 C PRO A 2 7.097 1.601 2.020 1.00 0.00 C ATOM 17 O PRO A 2 8.272 1.721 2.305 1.00 0.00 O ATOM 18 CB PRO A 2 6.546 1.631 -0.479 1.00 0.00 C ATOM 19 CG PRO A 2 7.558 2.435 -1.329 1.00 0.00 C ATOM 20 CD PRO A 2 7.819 3.742 -0.602 1.00 0.00 C ATOM 0 HA PRO A 2 5.414 2.362 1.217 1.00 0.00 H new ATOM 0 HB2 PRO A 2 6.878 0.600 -0.356 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.573 1.596 -0.969 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.484 1.874 -1.456 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.159 2.623 -2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.875 3.855 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 2 7.540 4.599 -1.215 1.00 0.00 H new ATOM 28 N CYS A 3 6.259 0.893 2.721 1.00 0.00 N ATOM 29 CA CYS A 3 6.676 0.168 3.934 1.00 0.00 C ATOM 30 C CYS A 3 7.643 -0.974 3.617 1.00 0.00 C ATOM 31 O CYS A 3 8.225 -1.047 2.553 1.00 0.00 O ATOM 32 CB CYS A 3 5.420 -0.350 4.645 1.00 0.00 C ATOM 33 SG CYS A 3 4.305 -1.197 3.483 1.00 0.00 S ATOM 0 H CYS A 3 5.271 0.789 2.489 1.00 0.00 H new ATOM 0 HA CYS A 3 7.218 0.851 4.588 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.707 -1.036 5.442 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.896 0.482 5.114 1.00 0.00 H new ATOM 38 N GLN A 4 7.848 -1.834 4.575 1.00 0.00 N ATOM 39 CA GLN A 4 8.812 -2.959 4.414 1.00 0.00 C ATOM 40 C GLN A 4 8.169 -4.154 3.690 1.00 0.00 C ATOM 41 O GLN A 4 8.642 -5.269 3.773 1.00 0.00 O ATOM 42 CB GLN A 4 9.266 -3.380 5.813 1.00 0.00 C ATOM 43 CG GLN A 4 10.116 -4.636 5.719 1.00 0.00 C ATOM 44 CD GLN A 4 11.045 -4.719 6.931 1.00 0.00 C ATOM 45 OE1 GLN A 4 10.990 -5.666 7.690 1.00 0.00 O ATOM 46 NE2 GLN A 4 11.904 -3.760 7.145 1.00 0.00 N ATOM 0 H GLN A 4 7.379 -1.804 5.480 1.00 0.00 H new ATOM 0 HA GLN A 4 9.657 -2.632 3.807 1.00 0.00 H new ATOM 0 HB2 GLN A 4 9.837 -2.576 6.278 1.00 0.00 H new ATOM 0 HB3 GLN A 4 8.399 -3.563 6.448 1.00 0.00 H new ATOM 0 HG2 GLN A 4 9.476 -5.518 5.677 1.00 0.00 H new ATOM 0 HG3 GLN A 4 10.701 -4.623 4.800 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.950 -2.965 6.508 1.00 0.00 H new ATOM 0 HE22 GLN A 4 12.529 -3.806 7.950 1.00 0.00 H new ATOM 55 N LYS A 5 7.102 -3.942 2.979 1.00 0.00 N ATOM 56 CA LYS A 5 6.455 -5.084 2.262 1.00 0.00 C ATOM 57 C LYS A 5 5.794 -4.580 0.983 1.00 0.00 C ATOM 58 O LYS A 5 4.972 -5.245 0.382 1.00 0.00 O ATOM 59 CB LYS A 5 5.382 -5.674 3.157 1.00 0.00 C ATOM 60 CG LYS A 5 6.004 -6.717 4.091 1.00 0.00 C ATOM 61 CD LYS A 5 5.205 -8.020 4.017 1.00 0.00 C ATOM 62 CE LYS A 5 6.017 -9.153 4.650 1.00 0.00 C ATOM 63 NZ LYS A 5 6.810 -8.616 5.791 1.00 0.00 N ATOM 0 H LYS A 5 6.648 -3.036 2.860 1.00 0.00 H new ATOM 0 HA LYS A 5 7.208 -5.833 2.016 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.908 -4.885 3.741 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.602 -6.134 2.551 1.00 0.00 H new ATOM 0 HG2 LYS A 5 7.041 -6.899 3.809 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.013 -6.343 5.115 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.254 -7.906 4.537 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.975 -8.259 2.979 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.351 -9.943 4.996 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.681 -9.598 3.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.071 -9.395 6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.672 -8.160 5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.241 -7.918 6.311 1.00 0.00 H new ATOM 77 N CYS A 6 6.120 -3.393 0.598 1.00 0.00 N ATOM 78 CA CYS A 6 5.506 -2.781 -0.600 1.00 0.00 C ATOM 79 C CYS A 6 6.536 -2.608 -1.713 1.00 0.00 C ATOM 80 O CYS A 6 6.192 -2.454 -2.869 1.00 0.00 O ATOM 81 CB CYS A 6 5.024 -1.410 -0.176 1.00 0.00 C ATOM 82 SG CYS A 6 3.233 -1.388 -0.140 1.00 0.00 S ATOM 0 H CYS A 6 6.803 -2.804 1.073 1.00 0.00 H new ATOM 0 HA CYS A 6 4.701 -3.412 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.421 -1.162 0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.393 -0.653 -0.868 1.00 0.00 H new ATOM 87 N THR A 7 7.793 -2.595 -1.378 1.00 0.00 N ATOM 88 CA THR A 7 8.826 -2.388 -2.430 1.00 0.00 C ATOM 89 C THR A 7 8.573 -3.323 -3.593 1.00 0.00 C ATOM 90 O THR A 7 7.864 -2.991 -4.522 1.00 0.00 O ATOM 91 CB THR A 7 10.221 -2.631 -1.850 1.00 0.00 C ATOM 92 OG1 THR A 7 10.532 -1.599 -0.925 1.00 0.00 O ATOM 93 CG2 THR A 7 11.251 -2.635 -2.980 1.00 0.00 C ATOM 0 H THR A 7 8.149 -2.717 -0.430 1.00 0.00 H new ATOM 0 HA THR A 7 8.769 -1.359 -2.786 1.00 0.00 H new ATOM 0 HB THR A 7 10.242 -3.594 -1.341 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.424 -1.753 -0.551 1.00 0.00 H new ATOM 0 HG21 THR A 7 12.244 -2.808 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.010 -3.427 -3.689 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.234 -1.673 -3.491 1.00 0.00 H new ATOM 101 N SER A 8 9.115 -4.494 -3.554 1.00 0.00 N ATOM 102 CA SER A 8 8.859 -5.434 -4.663 1.00 0.00 C ATOM 103 C SER A 8 7.608 -6.221 -4.305 1.00 0.00 C ATOM 104 O SER A 8 7.434 -7.351 -4.716 1.00 0.00 O ATOM 105 CB SER A 8 10.047 -6.385 -4.822 1.00 0.00 C ATOM 106 OG SER A 8 10.139 -6.801 -6.178 1.00 0.00 O ATOM 0 H SER A 8 9.720 -4.841 -2.809 1.00 0.00 H new ATOM 0 HA SER A 8 8.724 -4.899 -5.603 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.968 -5.888 -4.519 1.00 0.00 H new ATOM 0 HB3 SER A 8 9.924 -7.251 -4.172 1.00 0.00 H new ATOM 0 HG SER A 8 10.900 -7.409 -6.283 1.00 0.00 H new ATOM 112 N GLY A 9 6.731 -5.640 -3.517 1.00 0.00 N ATOM 113 CA GLY A 9 5.509 -6.401 -3.134 1.00 0.00 C ATOM 114 C GLY A 9 4.307 -5.484 -2.873 1.00 0.00 C ATOM 115 O GLY A 9 3.595 -5.669 -1.906 1.00 0.00 O ATOM 0 H GLY A 9 6.809 -4.698 -3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.260 -7.106 -3.927 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.716 -6.988 -2.239 1.00 0.00 H new ATOM 119 N CYS A 10 4.031 -4.527 -3.722 1.00 0.00 N ATOM 120 CA CYS A 10 2.827 -3.679 -3.471 1.00 0.00 C ATOM 121 C CYS A 10 1.602 -4.552 -3.715 1.00 0.00 C ATOM 122 O CYS A 10 1.106 -4.656 -4.819 1.00 0.00 O ATOM 123 CB CYS A 10 2.788 -2.471 -4.411 1.00 0.00 C ATOM 124 SG CYS A 10 1.475 -1.341 -3.865 1.00 0.00 S ATOM 0 H CYS A 10 4.571 -4.300 -4.557 1.00 0.00 H new ATOM 0 HA CYS A 10 2.852 -3.298 -2.450 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.751 -1.960 -4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.604 -2.796 -5.435 1.00 0.00 H new ATOM 129 N LYS A 11 1.133 -5.211 -2.697 1.00 0.00 N ATOM 130 CA LYS A 11 -0.039 -6.116 -2.871 1.00 0.00 C ATOM 131 C LYS A 11 -1.347 -5.330 -2.798 1.00 0.00 C ATOM 132 O LYS A 11 -2.417 -5.904 -2.769 1.00 0.00 O ATOM 133 CB LYS A 11 -0.025 -7.177 -1.770 1.00 0.00 C ATOM 134 CG LYS A 11 1.210 -8.063 -1.933 1.00 0.00 C ATOM 135 CD LYS A 11 1.292 -9.047 -0.765 1.00 0.00 C ATOM 136 CE LYS A 11 0.282 -10.174 -0.977 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.366 -10.510 0.323 1.00 0.00 N ATOM 0 H LYS A 11 1.509 -5.164 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 11 0.028 -6.590 -3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.017 -6.700 -0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.930 -7.783 -1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.159 -8.606 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.109 -7.448 -1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.299 -9.456 -0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.087 -8.532 0.174 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.472 -9.870 -1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.782 -11.053 -1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.054 -11.277 0.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.359 -10.817 1.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.856 -9.671 0.694 1.00 0.00 H new ATOM 151 N CYS A 12 -1.285 -4.029 -2.758 1.00 0.00 N ATOM 152 CA CYS A 12 -2.510 -3.238 -2.677 1.00 0.00 C ATOM 153 C CYS A 12 -3.043 -2.967 -4.082 1.00 0.00 C ATOM 154 O CYS A 12 -2.413 -2.302 -4.880 1.00 0.00 O ATOM 155 CB CYS A 12 -2.182 -1.916 -2.006 1.00 0.00 C ATOM 156 SG CYS A 12 -0.793 -2.079 -0.861 1.00 0.00 S ATOM 0 H CYS A 12 -0.421 -3.488 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.265 -3.780 -2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.943 -1.171 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.058 -1.553 -1.468 1.00 0.00 H new ATOM 161 N ALA A 13 -4.210 -3.452 -4.376 1.00 0.00 N ATOM 162 CA ALA A 13 -4.810 -3.203 -5.716 1.00 0.00 C ATOM 163 C ALA A 13 -5.950 -2.208 -5.525 1.00 0.00 C ATOM 164 O ALA A 13 -6.289 -1.439 -6.402 1.00 0.00 O ATOM 165 CB ALA A 13 -5.346 -4.512 -6.300 1.00 0.00 C ATOM 0 H ALA A 13 -4.781 -4.014 -3.744 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.065 -2.806 -6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.783 -4.321 -7.280 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.529 -5.227 -6.400 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.108 -4.921 -5.637 1.00 0.00 H new ATOM 171 N THR A 14 -6.517 -2.211 -4.354 1.00 0.00 N ATOM 172 CA THR A 14 -7.616 -1.267 -4.032 1.00 0.00 C ATOM 173 C THR A 14 -7.350 -0.730 -2.630 1.00 0.00 C ATOM 174 O THR A 14 -6.605 -1.317 -1.880 1.00 0.00 O ATOM 175 CB THR A 14 -8.958 -2.003 -4.059 1.00 0.00 C ATOM 176 OG1 THR A 14 -9.107 -2.668 -5.305 1.00 0.00 O ATOM 177 CG2 THR A 14 -10.097 -1.000 -3.875 1.00 0.00 C ATOM 0 H THR A 14 -6.259 -2.840 -3.593 1.00 0.00 H new ATOM 0 HA THR A 14 -7.657 -0.456 -4.759 1.00 0.00 H new ATOM 0 HB THR A 14 -8.987 -2.734 -3.251 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.965 -3.141 -5.323 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.052 -1.526 -3.895 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.983 -0.491 -2.918 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.070 -0.267 -4.681 1.00 0.00 H new ATOM 185 N LYS A 15 -7.933 0.371 -2.259 1.00 0.00 N ATOM 186 CA LYS A 15 -7.674 0.905 -0.892 1.00 0.00 C ATOM 187 C LYS A 15 -8.244 -0.061 0.149 1.00 0.00 C ATOM 188 O LYS A 15 -8.009 0.080 1.330 1.00 0.00 O ATOM 189 CB LYS A 15 -8.336 2.276 -0.737 1.00 0.00 C ATOM 190 CG LYS A 15 -8.204 3.061 -2.044 1.00 0.00 C ATOM 191 CD LYS A 15 -8.521 4.536 -1.787 1.00 0.00 C ATOM 192 CE LYS A 15 -8.709 5.258 -3.122 1.00 0.00 C ATOM 193 NZ LYS A 15 -10.158 5.532 -3.336 1.00 0.00 N ATOM 0 H LYS A 15 -8.571 0.921 -2.834 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.599 1.008 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.388 2.156 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.868 2.827 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.194 2.959 -2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.884 2.657 -2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.424 4.625 -1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.713 4.999 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.147 6.192 -3.126 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.319 4.648 -3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.288 6.023 -4.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.683 4.634 -3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.516 6.130 -2.564 1.00 0.00 H new ATOM 207 N GLU A 16 -8.981 -1.051 -0.276 1.00 0.00 N ATOM 208 CA GLU A 16 -9.537 -2.025 0.704 1.00 0.00 C ATOM 209 C GLU A 16 -8.391 -2.900 1.207 1.00 0.00 C ATOM 210 O GLU A 16 -8.397 -3.380 2.323 1.00 0.00 O ATOM 211 CB GLU A 16 -10.590 -2.899 0.024 1.00 0.00 C ATOM 212 CG GLU A 16 -11.951 -2.649 0.674 1.00 0.00 C ATOM 213 CD GLU A 16 -12.202 -1.143 0.765 1.00 0.00 C ATOM 214 OE1 GLU A 16 -12.561 -0.560 -0.246 1.00 0.00 O ATOM 215 OE2 GLU A 16 -12.032 -0.598 1.843 1.00 0.00 O ATOM 0 H GLU A 16 -9.220 -1.226 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.004 -1.497 1.535 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.636 -2.671 -1.041 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.319 -3.951 0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -12.738 -3.125 0.090 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -11.979 -3.094 1.669 1.00 0.00 H new ATOM 222 N GLU A 17 -7.398 -3.093 0.383 1.00 0.00 N ATOM 223 CA GLU A 17 -6.227 -3.917 0.786 1.00 0.00 C ATOM 224 C GLU A 17 -5.101 -2.979 1.224 1.00 0.00 C ATOM 225 O GLU A 17 -4.352 -3.262 2.138 1.00 0.00 O ATOM 226 CB GLU A 17 -5.760 -4.743 -0.414 1.00 0.00 C ATOM 227 CG GLU A 17 -6.940 -5.534 -0.981 1.00 0.00 C ATOM 228 CD GLU A 17 -6.740 -7.024 -0.695 1.00 0.00 C ATOM 229 OE1 GLU A 17 -6.029 -7.662 -1.454 1.00 0.00 O ATOM 230 OE2 GLU A 17 -7.299 -7.500 0.278 1.00 0.00 O ATOM 0 H GLU A 17 -7.349 -2.711 -0.561 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.497 -4.584 1.604 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.346 -4.088 -1.181 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.964 -5.424 -0.112 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.872 -5.189 -0.533 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.021 -5.367 -2.055 1.00 0.00 H new ATOM 237 N CYS A 18 -4.988 -1.859 0.568 1.00 0.00 N ATOM 238 CA CYS A 18 -3.930 -0.874 0.915 1.00 0.00 C ATOM 239 C CYS A 18 -4.146 -0.346 2.319 1.00 0.00 C ATOM 240 O CYS A 18 -3.226 -0.160 3.079 1.00 0.00 O ATOM 241 CB CYS A 18 -4.018 0.307 -0.018 1.00 0.00 C ATOM 242 SG CYS A 18 -2.659 1.417 0.383 1.00 0.00 S ATOM 0 H CYS A 18 -5.593 -1.581 -0.205 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.963 -1.371 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.953 -0.019 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.975 0.816 0.097 1.00 0.00 H new ATOM 247 N SER A 19 -5.365 -0.079 2.651 1.00 0.00 N ATOM 248 CA SER A 19 -5.668 0.460 4.004 1.00 0.00 C ATOM 249 C SER A 19 -5.533 -0.663 5.026 1.00 0.00 C ATOM 250 O SER A 19 -5.698 -0.464 6.213 1.00 0.00 O ATOM 251 CB SER A 19 -7.095 1.000 4.030 1.00 0.00 C ATOM 252 OG SER A 19 -7.233 1.911 5.111 1.00 0.00 O ATOM 0 H SER A 19 -6.175 -0.209 2.045 1.00 0.00 H new ATOM 0 HA SER A 19 -4.973 1.265 4.244 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.325 1.498 3.088 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.805 0.180 4.138 1.00 0.00 H new ATOM 0 HG SER A 19 -6.834 1.524 5.918 1.00 0.00 H new ATOM 258 N LYS A 20 -5.250 -1.847 4.569 1.00 0.00 N ATOM 259 CA LYS A 20 -5.122 -2.988 5.490 1.00 0.00 C ATOM 260 C LYS A 20 -3.652 -3.218 5.844 1.00 0.00 C ATOM 261 O LYS A 20 -3.327 -3.590 6.954 1.00 0.00 O ATOM 262 CB LYS A 20 -5.697 -4.215 4.793 1.00 0.00 C ATOM 263 CG LYS A 20 -5.420 -5.457 5.629 1.00 0.00 C ATOM 264 CD LYS A 20 -6.710 -5.911 6.313 1.00 0.00 C ATOM 265 CE LYS A 20 -7.239 -7.168 5.622 1.00 0.00 C ATOM 266 NZ LYS A 20 -8.066 -7.950 6.584 1.00 0.00 N ATOM 0 H LYS A 20 -5.102 -2.068 3.584 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.662 -2.792 6.416 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.771 -4.094 4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.253 -4.324 3.803 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.031 -6.255 4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.656 -5.242 6.376 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.523 -6.114 7.367 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.456 -5.118 6.269 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.835 -6.894 4.751 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.409 -7.775 5.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.427 -8.806 6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.483 -8.222 7.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.866 -7.369 6.907 1.00 0.00 H new ATOM 280 N THR A 21 -2.758 -3.005 4.921 1.00 0.00 N ATOM 281 CA THR A 21 -1.320 -3.223 5.236 1.00 0.00 C ATOM 282 C THR A 21 -0.638 -1.885 5.473 1.00 0.00 C ATOM 283 O THR A 21 0.373 -1.790 6.139 1.00 0.00 O ATOM 284 CB THR A 21 -0.642 -3.958 4.078 1.00 0.00 C ATOM 285 OG1 THR A 21 0.732 -4.153 4.383 1.00 0.00 O ATOM 286 CG2 THR A 21 -0.771 -3.129 2.800 1.00 0.00 C ATOM 0 H THR A 21 -2.958 -2.692 3.971 1.00 0.00 H new ATOM 0 HA THR A 21 -1.237 -3.829 6.138 1.00 0.00 H new ATOM 0 HB THR A 21 -1.122 -4.925 3.930 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.168 -4.625 3.643 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.288 -3.653 1.976 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.826 -2.981 2.567 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.292 -2.161 2.945 1.00 0.00 H new ATOM 294 N CYS A 22 -1.188 -0.860 4.919 1.00 0.00 N ATOM 295 CA CYS A 22 -0.604 0.490 5.074 1.00 0.00 C ATOM 296 C CYS A 22 -1.636 1.446 5.667 1.00 0.00 C ATOM 297 O CYS A 22 -2.723 1.060 6.048 1.00 0.00 O ATOM 298 CB CYS A 22 -0.243 1.019 3.701 1.00 0.00 C ATOM 299 SG CYS A 22 0.372 -0.304 2.647 1.00 0.00 S ATOM 0 H CYS A 22 -2.035 -0.897 4.353 1.00 0.00 H new ATOM 0 HA CYS A 22 0.267 0.424 5.726 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.118 1.479 3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.514 1.798 3.794 1.00 0.00 H new ATOM 304 N THR A 23 -1.298 2.704 5.713 1.00 0.00 N ATOM 305 CA THR A 23 -2.245 3.725 6.240 1.00 0.00 C ATOM 306 C THR A 23 -2.477 4.796 5.171 1.00 0.00 C ATOM 307 O THR A 23 -3.352 5.631 5.283 1.00 0.00 O ATOM 308 CB THR A 23 -1.650 4.372 7.488 1.00 0.00 C ATOM 309 OG1 THR A 23 -1.206 3.360 8.381 1.00 0.00 O ATOM 310 CG2 THR A 23 -2.708 5.236 8.178 1.00 0.00 C ATOM 0 H THR A 23 -0.398 3.072 5.405 1.00 0.00 H new ATOM 0 HA THR A 23 -3.193 3.250 6.494 1.00 0.00 H new ATOM 0 HB THR A 23 -0.806 4.999 7.201 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.822 3.775 9.181 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.278 5.696 9.068 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.044 6.015 7.494 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.556 4.614 8.464 1.00 0.00 H new ATOM 318 N LYS A 24 -1.686 4.771 4.141 1.00 0.00 N ATOM 319 CA LYS A 24 -1.820 5.773 3.042 1.00 0.00 C ATOM 320 C LYS A 24 -1.128 5.231 1.778 1.00 0.00 C ATOM 321 O LYS A 24 -0.538 4.170 1.811 1.00 0.00 O ATOM 322 CB LYS A 24 -1.154 7.080 3.486 1.00 0.00 C ATOM 323 CG LYS A 24 -2.222 8.156 3.702 1.00 0.00 C ATOM 324 CD LYS A 24 -1.728 9.167 4.740 1.00 0.00 C ATOM 325 CE LYS A 24 -1.273 10.446 4.034 1.00 0.00 C ATOM 326 NZ LYS A 24 -0.653 11.370 5.027 1.00 0.00 N ATOM 0 H LYS A 24 -0.939 4.090 4.007 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.871 5.957 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.594 6.919 4.407 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.439 7.410 2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.439 8.662 2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.152 7.698 4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.524 9.394 5.449 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.903 8.742 5.312 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.556 10.205 3.249 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.123 10.930 3.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.344 12.239 4.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.350 11.609 5.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.168 10.907 5.467 1.00 0.00 H new ATOM 340 N PRO A 25 -1.207 5.984 0.705 1.00 0.00 N ATOM 341 CA PRO A 25 -0.583 5.612 -0.585 1.00 0.00 C ATOM 342 C PRO A 25 0.913 5.794 -0.527 1.00 0.00 C ATOM 343 O PRO A 25 1.448 6.847 -0.813 1.00 0.00 O ATOM 344 CB PRO A 25 -1.232 6.565 -1.594 1.00 0.00 C ATOM 345 CG PRO A 25 -1.758 7.768 -0.779 1.00 0.00 C ATOM 346 CD PRO A 25 -1.921 7.279 0.674 1.00 0.00 C ATOM 0 HA PRO A 25 -0.738 4.566 -0.849 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -0.509 6.889 -2.343 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.045 6.072 -2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.061 8.605 -0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.709 8.120 -1.178 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -1.492 7.987 1.383 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.972 7.161 0.939 1.00 0.00 H new ATOM 354 N CYS A 26 1.579 4.735 -0.179 1.00 0.00 N ATOM 355 CA CYS A 26 3.052 4.736 -0.124 1.00 0.00 C ATOM 356 C CYS A 26 3.560 5.281 -1.457 1.00 0.00 C ATOM 357 O CYS A 26 2.818 5.846 -2.232 1.00 0.00 O ATOM 358 CB CYS A 26 3.532 3.287 0.030 1.00 0.00 C ATOM 359 SG CYS A 26 3.166 2.673 1.707 1.00 0.00 S ATOM 0 H CYS A 26 1.147 3.847 0.076 1.00 0.00 H new ATOM 0 HA CYS A 26 3.415 5.340 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.043 2.654 -0.711 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.604 3.230 -0.160 1.00 0.00 H new ATOM 364 N SER A 27 4.797 5.086 -1.776 1.00 0.00 N ATOM 365 CA SER A 27 5.265 5.582 -3.091 1.00 0.00 C ATOM 366 C SER A 27 4.895 4.559 -4.169 1.00 0.00 C ATOM 367 O SER A 27 5.520 4.506 -5.209 1.00 0.00 O ATOM 368 CB SER A 27 6.781 5.777 -3.072 1.00 0.00 C ATOM 369 OG SER A 27 7.418 4.529 -3.310 1.00 0.00 O ATOM 0 H SER A 27 5.495 4.615 -1.200 1.00 0.00 H new ATOM 0 HA SER A 27 4.790 6.539 -3.306 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.076 6.500 -3.833 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.095 6.181 -2.110 1.00 0.00 H new ATOM 0 HG SER A 27 7.266 4.256 -4.239 1.00 0.00 H new ATOM 375 N CYS A 28 3.898 3.725 -3.943 1.00 0.00 N ATOM 376 CA CYS A 28 3.563 2.717 -5.001 1.00 0.00 C ATOM 377 C CYS A 28 2.081 2.337 -4.986 1.00 0.00 C ATOM 378 O CYS A 28 1.547 1.898 -5.985 1.00 0.00 O ATOM 379 CB CYS A 28 4.381 1.453 -4.768 1.00 0.00 C ATOM 380 SG CYS A 28 4.525 1.165 -2.992 1.00 0.00 S ATOM 0 H CYS A 28 3.322 3.699 -3.102 1.00 0.00 H new ATOM 0 HA CYS A 28 3.794 3.168 -5.966 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.902 0.601 -5.250 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.370 1.557 -5.214 1.00 0.00 H new ATOM 385 N CYS A 29 1.406 2.478 -3.883 1.00 0.00 N ATOM 386 CA CYS A 29 -0.007 2.107 -3.848 1.00 0.00 C ATOM 387 C CYS A 29 -0.770 3.001 -4.857 1.00 0.00 C ATOM 388 O CYS A 29 -0.166 3.461 -5.805 1.00 0.00 O ATOM 389 CB CYS A 29 -0.496 2.299 -2.426 1.00 0.00 C ATOM 390 SG CYS A 29 0.763 1.877 -1.185 1.00 0.00 S ATOM 0 H CYS A 29 1.785 2.837 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.172 1.068 -4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.802 3.336 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.380 1.682 -2.264 1.00 0.00 H new ATOM 395 N PRO A 30 -2.062 3.232 -4.670 1.00 0.00 N ATOM 396 CA PRO A 30 -2.830 4.068 -5.619 1.00 0.00 C ATOM 397 C PRO A 30 -2.427 5.542 -5.510 1.00 0.00 C ATOM 398 O PRO A 30 -1.612 5.919 -4.691 1.00 0.00 O ATOM 399 CB PRO A 30 -4.283 3.862 -5.190 1.00 0.00 C ATOM 400 CG PRO A 30 -4.225 3.399 -3.721 1.00 0.00 C ATOM 401 CD PRO A 30 -2.880 2.723 -3.540 1.00 0.00 C ATOM 0 HA PRO A 30 -2.654 3.793 -6.659 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -4.854 4.785 -5.287 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -4.774 3.117 -5.816 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.329 4.246 -3.042 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -5.040 2.710 -3.498 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.433 2.976 -2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -2.972 1.637 -3.572 1.00 0.00 H new ATOM 409 N LYS A 31 -2.994 6.376 -6.341 1.00 0.00 N ATOM 410 CA LYS A 31 -2.652 7.826 -6.304 1.00 0.00 C ATOM 411 C LYS A 31 -3.932 8.652 -6.461 1.00 0.00 C ATOM 412 O LYS A 31 -4.028 9.687 -5.823 1.00 0.00 O ATOM 413 CB LYS A 31 -1.690 8.145 -7.453 1.00 0.00 C ATOM 414 CG LYS A 31 -1.596 9.660 -7.647 1.00 0.00 C ATOM 415 CD LYS A 31 -0.248 10.010 -8.283 1.00 0.00 C ATOM 416 CE LYS A 31 0.830 10.074 -7.198 1.00 0.00 C ATOM 417 NZ LYS A 31 1.996 10.854 -7.700 1.00 0.00 N ATOM 418 OXT LYS A 31 -4.794 8.234 -7.217 1.00 0.00 O ATOM 0 H LYS A 31 -3.682 6.113 -7.046 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.178 8.070 -5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.703 7.735 -7.237 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.038 7.673 -8.372 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.411 10.007 -8.282 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.701 10.167 -6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.018 9.263 -9.031 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.316 10.967 -8.800 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.428 10.540 -6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.144 9.067 -6.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.728 10.897 -6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.384 10.392 -8.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.691 11.818 -7.941 1.00 0.00 H new TER 432 LYS A 31 HETATM 433 CD CD A 101 -0.437 0.164 0.268 1.00 0.00 CD HETATM 434 CD CD A 102 2.413 0.125 -2.002 1.00 0.00 CD HETATM 435 CD CD A 106 2.753 0.123 1.864 1.00 0.00 CD CONECT 33 435 CONECT 82 434 435 CONECT 124 434 CONECT 156 433 CONECT 242 433 CONECT 299 433 435 CONECT 359 435 CONECT 380 434 CONECT 390 433 434 CONECT 433 156 242 299 390 CONECT 434 82 124 380 390 CONECT 435 33 82 299 359 END