USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 hydrogens (0 hets) HEADER METALLOTHIONEIN 14-MAY-90 1MHU TITLE THE THREE-DIMENSIONAL STRUCTURE OF HUMAN [113CD7] TITLE 2 METALLOTHIONEIN-2 IN SOLUTION DETERMINED BY NUCLEAR TITLE 3 MAGNETIC RESONANCE SPECTROSCOPY COMPND MOL_ID: 1; COMPND 2 MOLECULE: CD7 METALLOTHIONEIN-2; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS METALLOTHIONEIN EXPDTA SOLUTION NMR AUTHOR W.BRAUN,B.A.MESSERLE,A.SCHAEFFER,M.VASAK,J.H.R.KAEGI, AUTHOR 2 K.WUTHRICH REVDAT 5 24-FEB-09 1MHU 1 VERSN REVDAT 4 01-APR-03 1MHU 1 JRNL REVDAT 3 15-JUL-92 1MHU 1 HET REVDAT 2 15-JUL-91 1MHU 1 HEADER COMPND SOURCE EXPDTA REVDAT 1 15-APR-91 1MHU 0 JRNL AUTH B.A.MESSERLE,A.SCHAFFER,M.VASAK,J.H.KAGI,K.WUTHRICH JRNL TITL THREE-DIMENSIONAL STRUCTURE OF HUMAN JRNL TITL 2 [113CD7]METALLOTHIONEIN-2 IN SOLUTION DETERMINED JRNL TITL 3 BY NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY. JRNL REF J.MOL.BIOL. V. 214 765 1990 JRNL REFN ISSN 0022-2836 JRNL PMID 2388267 JRNL DOI 10.1016/0022-2836(90)90291-S REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH A.ARSENIEV,P.SCHULTZE,E.WOERGOETTER,W.BRAUN, REMARK 1 AUTH 2 G.WAGNER,M.VASAK,J.H.R.KAEGI,K.WUTHRICH REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF RABBIT LIVER CD-7 REMARK 1 TITL 2 METALLOTHIONEIN-2A IN AQUEOUS SOLUTION DETERMINED REMARK 1 TITL 3 BY NUCLEAR MAGNETIC RESONANCE. REMARK 1 REF J.MOL.BIOL. V. 201 637 1988 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1MHU 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 PRO A 38 -91.85 -75.00 REMARK 500 CYS A 44 23.67 -153.27 REMARK 500 CYS A 48 84.35 -156.38 REMARK 500 ALA A 53 -147.48 -146.39 REMARK 500 CYS A 57 -166.15 -119.89 REMARK 500 SER A 58 23.14 -154.14 REMARK 500 CYS A 60 21.19 -146.44 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 60 N REMARK 620 2 CYS A 60 SG 62.6 REMARK 620 3 CYS A 57 SG 74.1 116.2 REMARK 620 4 CYS A 50 SG 171.3 116.3 99.8 REMARK 620 5 CYS A 59 SG 91.8 121.0 104.0 95.8 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 33 SG REMARK 620 2 CYS A 44 SG 104.2 REMARK 620 3 CYS A 34 SG 118.5 101.5 REMARK 620 4 CYS A 48 SG 95.4 113.0 123.4 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 44 SG REMARK 620 2 CYS A 60 SG 113.2 REMARK 620 3 CYS A 37 SG 119.7 88.9 REMARK 620 4 CYS A 41 SG 120.7 94.3 111.8 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 36 SG REMARK 620 2 CYS A 37 SG 82.2 REMARK 620 3 CYS A 50 SG 91.5 103.2 REMARK 620 4 CYS A 34 SG 143.3 94.3 124.6 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: CD1 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: NULL REMARK 800 SITE_IDENTIFIER: CD5 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: NULL REMARK 800 SITE_IDENTIFIER: CD6 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: NULL REMARK 800 SITE_IDENTIFIER: CD7 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: NULL 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 105 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 106 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 107 DBREF 1MHU A 31 61 UNP P02795 MT2_HUMAN 31 61 SEQRES 1 A 31 LYS SER CYS CYS SER CYS CYS PRO VAL GLY CYS ALA LYS SEQRES 2 A 31 CYS ALA GLN GLY CYS ILE CYS LYS GLY ALA SER ASP LYS SEQRES 3 A 31 CYS SER CYS CYS ALA HET CD A 101 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 41 ALA A 45 5 5 LINK CD CD A 101 N CYS A 60 1555 1555 3.13 LINK CD CD A 101 SG CYS A 60 1555 1555 2.47 LINK CD CD A 101 SG CYS A 57 1555 1555 2.57 LINK CD CD A 101 SG CYS A 50 1555 1555 2.68 LINK CD CD A 101 SG CYS A 59 1555 1555 2.65 LINK CD CD A 105 SG CYS A 33 1555 1555 2.63 LINK CD CD A 105 SG CYS A 44 1555 1555 2.67 LINK CD CD A 105 SG CYS A 34 1555 1555 2.46 LINK CD CD A 105 SG CYS A 48 1555 1555 2.65 LINK CD CD A 106 SG CYS A 44 1555 1555 2.43 LINK CD CD A 106 SG CYS A 60 1555 1555 2.68 LINK CD CD A 106 SG CYS A 37 1555 1555 2.56 LINK CD CD A 106 SG CYS A 41 1555 1555 2.66 LINK CD CD A 107 SG CYS A 36 1555 1555 2.51 LINK CD CD A 107 SG CYS A 37 1555 1555 2.72 LINK CD CD A 107 SG CYS A 50 1555 1555 2.66 LINK CD CD A 107 SG CYS A 34 1555 1555 2.52 SITE *** CD1 4 CYS A 50 CYS A 57 CYS A 59 CYS A 60 SITE *** CD5 4 CYS A 33 CYS A 34 CYS A 44 CYS A 48 SITE *** CD6 4 CYS A 37 CYS A 41 CYS A 44 CYS A 60 SITE *** CD7 4 CYS A 34 CYS A 36 CYS A 37 CYS A 50 SITE *** AC1 4 CYS A 50 CYS A 57 CYS A 59 CYS A 60 SITE *** AC2 4 CYS A 33 CYS A 34 CYS A 44 CYS A 48 SITE *** AC3 4 CYS A 37 CYS A 41 CYS A 44 CYS A 60 SITE *** AC4 4 CYS A 34 CYS A 36 CYS A 37 CYS A 50 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 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00231 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -3.23! C(o=-3.2!,f=-4!) USER MOD Single : A 51 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.166) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 156:sc= -0.0754 (180deg=-0.616) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 31 0.000 0.000 0.000 1.00 4.10 N ATOM 2 CA LYS A 31 1.453 0.000 0.000 1.00 3.53 C ATOM 3 C LYS A 31 1.959 0.389 1.390 1.00 2.24 C ATOM 4 O LYS A 31 1.240 1.024 2.161 1.00 2.27 O ATOM 5 CB LYS A 31 1.989 0.892 -1.121 1.00 4.22 C ATOM 6 CG LYS A 31 1.403 0.484 -2.474 1.00 5.08 C ATOM 7 CD LYS A 31 2.506 0.046 -3.440 1.00 5.29 C ATOM 8 CE LYS A 31 2.766 -1.458 -3.330 1.00 5.80 C ATOM 9 NZ LYS A 31 4.152 -1.776 -3.740 1.00 6.66 N ATOM 0 HA LYS A 31 1.833 -1.000 -0.210 1.00 3.53 H new ATOM 0 HB2 LYS A 31 1.741 1.933 -0.912 1.00 4.22 H new ATOM 0 HB3 LYS A 31 3.076 0.824 -1.156 1.00 4.22 H new ATOM 0 HG2 LYS A 31 0.692 -0.330 -2.336 1.00 5.08 H new ATOM 0 HG3 LYS A 31 0.851 1.320 -2.902 1.00 5.08 H new ATOM 0 HD2 LYS A 31 2.220 0.295 -4.462 1.00 5.29 H new ATOM 0 HD3 LYS A 31 3.423 0.594 -3.223 1.00 5.29 H new ATOM 0 HE2 LYS A 31 2.599 -1.788 -2.305 1.00 5.80 H new ATOM 0 HE3 LYS A 31 2.061 -2.002 -3.958 1.00 5.80 H new ATOM 0 HZ1 LYS A 31 4.311 -2.801 -3.659 1.00 6.66 H new ATOM 0 HZ2 LYS A 31 4.299 -1.479 -4.726 1.00 6.66 H new ATOM 0 HZ3 LYS A 31 4.821 -1.272 -3.123 1.00 6.66 H new ATOM 22 N SER A 32 3.192 -0.008 1.669 1.00 1.77 N ATOM 23 CA SER A 32 3.802 0.292 2.954 1.00 1.08 C ATOM 24 C SER A 32 4.211 1.765 3.008 1.00 0.83 C ATOM 25 O SER A 32 4.893 2.257 2.110 1.00 0.89 O ATOM 26 CB SER A 32 5.014 -0.606 3.210 1.00 2.04 C ATOM 27 OG SER A 32 5.868 -0.074 4.219 1.00 2.68 O ATOM 0 H SER A 32 3.785 -0.535 1.028 1.00 1.77 H new ATOM 0 HA SER A 32 3.068 0.097 3.736 1.00 1.08 H new ATOM 0 HB2 SER A 32 4.674 -1.598 3.508 1.00 2.04 H new ATOM 0 HB3 SER A 32 5.577 -0.727 2.285 1.00 2.04 H new ATOM 0 HG SER A 32 6.629 -0.676 4.355 1.00 2.68 H new ATOM 33 N CYS A 33 3.777 2.428 4.070 1.00 0.86 N ATOM 34 CA CYS A 33 4.089 3.835 4.253 1.00 0.95 C ATOM 35 C CYS A 33 5.556 3.951 4.672 1.00 0.94 C ATOM 36 O CYS A 33 6.309 4.736 4.098 1.00 1.12 O ATOM 37 CB CYS A 33 3.152 4.496 5.266 1.00 1.26 C ATOM 38 SG CYS A 33 3.385 6.311 5.244 1.00 1.43 S ATOM 0 H CYS A 33 3.212 2.016 4.813 1.00 0.86 H new ATOM 0 HA CYS A 33 3.937 4.369 3.315 1.00 0.95 H new ATOM 0 HB2 CYS A 33 2.117 4.251 5.029 1.00 1.26 H new ATOM 0 HB3 CYS A 33 3.351 4.108 6.265 1.00 1.26 H new ATOM 43 N CYS A 34 5.918 3.157 5.669 1.00 0.90 N ATOM 44 CA CYS A 34 7.281 3.160 6.172 1.00 0.95 C ATOM 45 C CYS A 34 7.628 1.742 6.629 1.00 0.97 C ATOM 46 O CYS A 34 6.739 0.920 6.844 1.00 1.02 O ATOM 47 CB CYS A 34 7.468 4.183 7.294 1.00 1.07 C ATOM 48 SG CYS A 34 5.911 4.367 8.239 1.00 1.13 S ATOM 0 H CYS A 34 5.290 2.507 6.142 1.00 0.90 H new ATOM 0 HA CYS A 34 7.963 3.462 5.377 1.00 0.95 H new ATOM 0 HB2 CYS A 34 8.271 3.864 7.959 1.00 1.07 H new ATOM 0 HB3 CYS A 34 7.765 5.145 6.875 1.00 1.07 H new ATOM 53 N SER A 35 8.924 1.499 6.764 1.00 1.02 N ATOM 54 CA SER A 35 9.399 0.194 7.192 1.00 1.08 C ATOM 55 C SER A 35 9.497 0.147 8.718 1.00 1.23 C ATOM 56 O SER A 35 10.298 -0.606 9.269 1.00 1.63 O ATOM 57 CB SER A 35 10.756 -0.131 6.563 1.00 1.16 C ATOM 58 OG SER A 35 11.685 0.939 6.715 1.00 2.13 O ATOM 0 H SER A 35 9.659 2.183 6.585 1.00 1.02 H new ATOM 0 HA SER A 35 8.684 -0.557 6.857 1.00 1.08 H new ATOM 0 HB2 SER A 35 11.162 -1.032 7.023 1.00 1.16 H new ATOM 0 HB3 SER A 35 10.622 -0.347 5.503 1.00 1.16 H new ATOM 0 HG SER A 35 12.539 0.692 6.302 1.00 2.13 H new ATOM 64 N CYS A 36 8.670 0.961 9.357 1.00 1.08 N ATOM 65 CA CYS A 36 8.653 1.022 10.809 1.00 1.22 C ATOM 66 C CYS A 36 7.212 0.814 11.281 1.00 1.36 C ATOM 67 O CYS A 36 6.978 0.179 12.308 1.00 2.17 O ATOM 68 CB CYS A 36 9.239 2.336 11.327 1.00 1.35 C ATOM 69 SG CYS A 36 8.008 3.204 12.367 1.00 3.17 S ATOM 0 H CYS A 36 8.007 1.584 8.896 1.00 1.08 H new ATOM 0 HA CYS A 36 9.286 0.233 11.216 1.00 1.22 H new ATOM 0 HB2 CYS A 36 10.141 2.138 11.906 1.00 1.35 H new ATOM 0 HB3 CYS A 36 9.530 2.969 10.489 1.00 1.35 H new ATOM 74 N CYS A 37 6.285 1.361 10.509 1.00 0.86 N ATOM 75 CA CYS A 37 4.874 1.244 10.836 1.00 0.92 C ATOM 76 C CYS A 37 4.284 0.098 10.012 1.00 0.86 C ATOM 77 O CYS A 37 4.815 -0.252 8.959 1.00 0.80 O ATOM 78 CB CYS A 37 4.128 2.559 10.602 1.00 1.00 C ATOM 79 SG CYS A 37 4.662 3.808 11.827 1.00 1.71 S ATOM 0 H CYS A 37 6.483 1.887 9.658 1.00 0.86 H new ATOM 0 HA CYS A 37 4.761 1.023 11.897 1.00 0.92 H new ATOM 0 HB2 CYS A 37 4.322 2.922 9.593 1.00 1.00 H new ATOM 0 HB3 CYS A 37 3.053 2.396 10.681 1.00 1.00 H new ATOM 84 N PRO A 38 3.164 -0.470 10.535 1.00 1.05 N ATOM 85 CA PRO A 38 2.496 -1.569 9.859 1.00 1.22 C ATOM 86 C PRO A 38 1.716 -1.070 8.641 1.00 1.20 C ATOM 87 O PRO A 38 2.263 -0.981 7.543 1.00 2.03 O ATOM 88 CB PRO A 38 1.605 -2.198 10.918 1.00 1.51 C ATOM 89 CG PRO A 38 1.454 -1.153 12.011 1.00 1.51 C ATOM 90 CD PRO A 38 2.507 -0.081 11.780 1.00 1.25 C ATOM 0 HA PRO A 38 3.194 -2.303 9.457 1.00 1.22 H new ATOM 0 HB2 PRO A 38 0.635 -2.470 10.501 1.00 1.51 H new ATOM 0 HB3 PRO A 38 2.051 -3.112 11.311 1.00 1.51 H new ATOM 0 HG2 PRO A 38 0.455 -0.718 11.988 1.00 1.51 H new ATOM 0 HG3 PRO A 38 1.581 -1.607 12.994 1.00 1.51 H new ATOM 0 HD2 PRO A 38 2.055 0.907 11.697 1.00 1.25 H new ATOM 0 HD3 PRO A 38 3.217 -0.038 12.606 1.00 1.25 H new ATOM 98 N VAL A 39 0.450 -0.758 8.876 1.00 1.26 N ATOM 99 CA VAL A 39 -0.411 -0.271 7.812 1.00 1.24 C ATOM 100 C VAL A 39 -1.643 0.398 8.424 1.00 1.24 C ATOM 101 O VAL A 39 -1.984 0.142 9.578 1.00 2.03 O ATOM 102 CB VAL A 39 -0.764 -1.416 6.859 1.00 1.45 C ATOM 103 CG1 VAL A 39 -2.083 -1.138 6.134 1.00 2.67 C ATOM 104 CG2 VAL A 39 0.368 -1.668 5.862 1.00 1.54 C ATOM 0 H VAL A 39 -0.000 -0.833 9.788 1.00 1.26 H new ATOM 0 HA VAL A 39 0.106 0.482 7.217 1.00 1.24 H new ATOM 0 HB VAL A 39 -0.893 -2.320 7.454 1.00 1.45 H new ATOM 0 HG11 VAL A 39 -2.311 -1.966 5.463 1.00 2.67 H new ATOM 0 HG12 VAL A 39 -2.885 -1.032 6.865 1.00 2.67 H new ATOM 0 HG13 VAL A 39 -1.994 -0.218 5.557 1.00 2.67 H new ATOM 0 HG21 VAL A 39 0.092 -2.486 5.197 1.00 1.54 H new ATOM 0 HG22 VAL A 39 0.543 -0.766 5.275 1.00 1.54 H new ATOM 0 HG23 VAL A 39 1.277 -1.931 6.403 1.00 1.54 H new ATOM 114 N GLY A 40 -2.277 1.243 7.624 1.00 2.00 N ATOM 115 CA GLY A 40 -3.463 1.952 8.073 1.00 2.19 C ATOM 116 C GLY A 40 -3.175 2.754 9.344 1.00 1.76 C ATOM 117 O GLY A 40 -4.077 3.008 10.140 1.00 2.10 O ATOM 0 H GLY A 40 -1.991 1.452 6.667 1.00 2.00 H new ATOM 0 HA2 GLY A 40 -3.810 2.622 7.287 1.00 2.19 H new ATOM 0 HA3 GLY A 40 -4.267 1.240 8.262 1.00 2.19 H new ATOM 121 N CYS A 41 -1.913 3.131 9.494 1.00 1.43 N ATOM 122 CA CYS A 41 -1.495 3.899 10.654 1.00 1.13 C ATOM 123 C CYS A 41 -2.020 5.328 10.499 1.00 1.40 C ATOM 124 O CYS A 41 -1.630 6.040 9.575 1.00 2.45 O ATOM 125 CB CYS A 41 0.024 3.866 10.837 1.00 0.95 C ATOM 126 SG CYS A 41 0.511 4.953 12.226 1.00 2.75 S ATOM 0 H CYS A 41 -1.167 2.919 8.831 1.00 1.43 H new ATOM 0 HA CYS A 41 -1.914 3.455 11.557 1.00 1.13 H new ATOM 0 HB2 CYS A 41 0.353 2.845 11.031 1.00 0.95 H new ATOM 0 HB3 CYS A 41 0.516 4.191 9.920 1.00 0.95 H new ATOM 131 N ALA A 42 -2.897 5.705 11.418 1.00 1.62 N ATOM 132 CA ALA A 42 -3.480 7.036 11.395 1.00 1.82 C ATOM 133 C ALA A 42 -2.359 8.078 11.378 1.00 1.26 C ATOM 134 O ALA A 42 -2.527 9.166 10.829 1.00 2.06 O ATOM 135 CB ALA A 42 -4.414 7.205 12.594 1.00 2.61 C ATOM 0 H ALA A 42 -3.218 5.112 12.183 1.00 1.62 H new ATOM 0 HA ALA A 42 -4.077 7.178 10.494 1.00 1.82 H new ATOM 0 HB1 ALA A 42 -4.851 8.203 12.577 1.00 2.61 H new ATOM 0 HB2 ALA A 42 -5.208 6.460 12.544 1.00 2.61 H new ATOM 0 HB3 ALA A 42 -3.849 7.072 13.517 1.00 2.61 H new ATOM 141 N LYS A 43 -1.241 7.708 11.985 1.00 1.03 N ATOM 142 CA LYS A 43 -0.094 8.597 12.046 1.00 1.86 C ATOM 143 C LYS A 43 0.667 8.533 10.720 1.00 1.73 C ATOM 144 O LYS A 43 1.762 9.081 10.601 1.00 2.89 O ATOM 145 CB LYS A 43 0.770 8.274 13.266 1.00 2.95 C ATOM 146 CG LYS A 43 -0.008 8.499 14.564 1.00 3.57 C ATOM 147 CD LYS A 43 -0.679 9.874 14.570 1.00 3.23 C ATOM 148 CE LYS A 43 -0.715 10.461 15.983 1.00 4.11 C ATOM 149 NZ LYS A 43 -2.103 10.800 16.368 1.00 4.21 N ATOM 0 H LYS A 43 -1.105 6.805 12.439 1.00 1.03 H new ATOM 0 HA LYS A 43 -0.419 9.629 12.178 1.00 1.86 H new ATOM 0 HB2 LYS A 43 1.106 7.238 13.214 1.00 2.95 H new ATOM 0 HB3 LYS A 43 1.663 8.899 13.260 1.00 2.95 H new ATOM 0 HG2 LYS A 43 -0.763 7.721 14.679 1.00 3.57 H new ATOM 0 HG3 LYS A 43 0.667 8.416 15.416 1.00 3.57 H new ATOM 0 HD2 LYS A 43 -0.139 10.549 13.906 1.00 3.23 H new ATOM 0 HD3 LYS A 43 -1.694 9.789 14.182 1.00 3.23 H new ATOM 0 HE2 LYS A 43 -0.299 9.744 16.692 1.00 4.11 H new ATOM 0 HE3 LYS A 43 -0.090 11.353 16.029 1.00 4.11 H new ATOM 0 HZ1 LYS A 43 -2.110 11.197 17.329 1.00 4.21 H new ATOM 0 HZ2 LYS A 43 -2.487 11.500 15.702 1.00 4.21 H new ATOM 0 HZ3 LYS A 43 -2.689 9.941 16.344 1.00 4.21 H new ATOM 162 N CYS A 44 0.057 7.859 9.756 1.00 0.93 N ATOM 163 CA CYS A 44 0.663 7.716 8.443 1.00 0.87 C ATOM 164 C CYS A 44 -0.455 7.524 7.417 1.00 1.04 C ATOM 165 O CYS A 44 -0.229 6.965 6.345 1.00 1.58 O ATOM 166 CB CYS A 44 1.673 6.567 8.409 1.00 1.06 C ATOM 167 SG CYS A 44 3.169 7.020 9.359 1.00 1.69 S ATOM 0 H CYS A 44 -0.851 7.406 9.858 1.00 0.93 H new ATOM 0 HA CYS A 44 1.227 8.616 8.199 1.00 0.87 H new ATOM 0 HB2 CYS A 44 1.225 5.666 8.828 1.00 1.06 H new ATOM 0 HB3 CYS A 44 1.942 6.339 7.378 1.00 1.06 H new ATOM 172 N ALA A 45 -1.637 7.999 7.780 1.00 1.16 N ATOM 173 CA ALA A 45 -2.791 7.887 6.904 1.00 1.56 C ATOM 174 C ALA A 45 -2.849 9.110 5.986 1.00 1.49 C ATOM 175 O ALA A 45 -3.187 8.992 4.810 1.00 1.79 O ATOM 176 CB ALA A 45 -4.058 7.729 7.746 1.00 2.07 C ATOM 0 H ALA A 45 -1.821 8.463 8.670 1.00 1.16 H new ATOM 0 HA ALA A 45 -2.708 7.003 6.271 1.00 1.56 H new ATOM 0 HB1 ALA A 45 -4.924 7.645 7.089 1.00 2.07 H new ATOM 0 HB2 ALA A 45 -3.978 6.830 8.358 1.00 2.07 H new ATOM 0 HB3 ALA A 45 -4.176 8.599 8.392 1.00 2.07 H new ATOM 182 N GLN A 46 -2.515 10.257 6.560 1.00 1.28 N ATOM 183 CA GLN A 46 -2.526 11.501 5.808 1.00 1.35 C ATOM 184 C GLN A 46 -1.182 11.708 5.107 1.00 1.02 C ATOM 185 O GLN A 46 -0.856 12.822 4.700 1.00 1.28 O ATOM 186 CB GLN A 46 -2.860 12.687 6.715 1.00 1.76 C ATOM 187 CG GLN A 46 -1.613 13.182 7.451 1.00 2.75 C ATOM 188 CD GLN A 46 -1.070 14.461 6.810 1.00 3.87 C ATOM 189 OE1 GLN A 46 -1.776 15.203 6.148 1.00 4.36 O ATOM 190 NE2 GLN A 46 0.222 14.675 7.042 1.00 5.23 N ATOM 0 H GLN A 46 -2.235 10.351 7.536 1.00 1.28 H new ATOM 0 HA GLN A 46 -3.305 11.437 5.048 1.00 1.35 H new ATOM 0 HB2 GLN A 46 -3.281 13.497 6.120 1.00 1.76 H new ATOM 0 HB3 GLN A 46 -3.621 12.394 7.438 1.00 1.76 H new ATOM 0 HG2 GLN A 46 -1.854 13.369 8.497 1.00 2.75 H new ATOM 0 HG3 GLN A 46 -0.845 12.408 7.434 1.00 2.75 H new ATOM 0 HE21 GLN A 46 0.755 14.013 7.605 1.00 5.23 H new ATOM 0 HE22 GLN A 46 0.679 15.501 6.657 1.00 5.23 H new ATOM 199 N GLY A 47 -0.439 10.618 4.986 1.00 0.78 N ATOM 200 CA GLY A 47 0.862 10.666 4.341 1.00 1.01 C ATOM 201 C GLY A 47 1.888 9.835 5.113 1.00 0.99 C ATOM 202 O GLY A 47 1.799 8.608 5.148 1.00 1.63 O ATOM 0 H GLY A 47 -0.713 9.696 5.324 1.00 0.78 H new ATOM 0 HA2 GLY A 47 0.780 10.292 3.320 1.00 1.01 H new ATOM 0 HA3 GLY A 47 1.201 11.700 4.275 1.00 1.01 H new ATOM 206 N CYS A 48 2.839 10.535 5.713 1.00 0.62 N ATOM 207 CA CYS A 48 3.881 9.877 6.483 1.00 0.67 C ATOM 208 C CYS A 48 4.437 10.880 7.495 1.00 0.66 C ATOM 209 O CYS A 48 5.449 11.531 7.239 1.00 0.81 O ATOM 210 CB CYS A 48 4.979 9.311 5.580 1.00 0.97 C ATOM 211 SG CYS A 48 6.291 8.541 6.597 1.00 1.63 S ATOM 0 H CYS A 48 2.910 11.552 5.682 1.00 0.62 H new ATOM 0 HA CYS A 48 3.460 9.023 7.013 1.00 0.67 H new ATOM 0 HB2 CYS A 48 4.556 8.573 4.898 1.00 0.97 H new ATOM 0 HB3 CYS A 48 5.403 10.106 4.967 1.00 0.97 H new ATOM 216 N ILE A 49 3.750 10.974 8.625 1.00 0.63 N ATOM 217 CA ILE A 49 4.163 11.887 9.677 1.00 0.71 C ATOM 218 C ILE A 49 5.130 11.169 10.620 1.00 0.68 C ATOM 219 O ILE A 49 5.358 11.618 11.742 1.00 0.81 O ATOM 220 CB ILE A 49 2.941 12.477 10.384 1.00 0.85 C ATOM 221 CG1 ILE A 49 2.326 11.466 11.354 1.00 2.18 C ATOM 222 CG2 ILE A 49 1.918 12.994 9.370 1.00 1.90 C ATOM 223 CD1 ILE A 49 2.097 12.095 12.729 1.00 1.42 C ATOM 0 H ILE A 49 2.911 10.433 8.834 1.00 0.63 H new ATOM 0 HA ILE A 49 4.700 12.736 9.254 1.00 0.71 H new ATOM 0 HB ILE A 49 3.269 13.332 10.976 1.00 0.85 H new ATOM 0 HG12 ILE A 49 1.379 11.103 10.954 1.00 2.18 H new ATOM 0 HG13 ILE A 49 2.984 10.602 11.450 1.00 2.18 H new ATOM 0 HG21 ILE A 49 1.059 13.408 9.898 1.00 1.90 H new ATOM 0 HG22 ILE A 49 2.375 13.770 8.756 1.00 1.90 H new ATOM 0 HG23 ILE A 49 1.590 12.173 8.733 1.00 1.90 H new ATOM 0 HD11 ILE A 49 1.659 11.355 13.399 1.00 1.42 H new ATOM 0 HD12 ILE A 49 3.049 12.435 13.136 1.00 1.42 H new ATOM 0 HD13 ILE A 49 1.419 12.943 12.633 1.00 1.42 H new ATOM 235 N CYS A 50 5.673 10.064 10.130 1.00 0.58 N ATOM 236 CA CYS A 50 6.610 9.279 10.914 1.00 0.61 C ATOM 237 C CYS A 50 8.027 9.756 10.589 1.00 0.75 C ATOM 238 O CYS A 50 8.483 9.630 9.453 1.00 1.70 O ATOM 239 CB CYS A 50 6.442 7.779 10.663 1.00 0.84 C ATOM 240 SG CYS A 50 7.598 6.833 11.720 1.00 0.57 S ATOM 0 H CYS A 50 5.481 9.694 9.199 1.00 0.58 H new ATOM 0 HA CYS A 50 6.412 9.427 11.976 1.00 0.61 H new ATOM 0 HB2 CYS A 50 5.415 7.480 10.874 1.00 0.84 H new ATOM 0 HB3 CYS A 50 6.630 7.554 9.613 1.00 0.84 H new ATOM 245 N LYS A 51 8.685 10.294 11.605 1.00 0.89 N ATOM 246 CA LYS A 51 10.040 10.790 11.441 1.00 0.91 C ATOM 247 C LYS A 51 10.973 10.039 12.393 1.00 1.67 C ATOM 248 O LYS A 51 12.191 10.064 12.223 1.00 2.57 O ATOM 249 CB LYS A 51 10.079 12.310 11.615 1.00 2.09 C ATOM 250 CG LYS A 51 9.850 12.701 13.077 1.00 2.45 C ATOM 251 CD LYS A 51 8.363 12.641 13.434 1.00 3.67 C ATOM 252 CE LYS A 51 7.922 13.915 14.158 1.00 4.72 C ATOM 253 NZ LYS A 51 8.682 14.085 15.416 1.00 5.20 N ATOM 0 H LYS A 51 8.304 10.397 12.546 1.00 0.89 H new ATOM 0 HA LYS A 51 10.395 10.598 10.428 1.00 0.91 H new ATOM 0 HB2 LYS A 51 11.042 12.693 11.279 1.00 2.09 H new ATOM 0 HB3 LYS A 51 9.316 12.771 10.988 1.00 2.09 H new ATOM 0 HG2 LYS A 51 10.411 12.031 13.729 1.00 2.45 H new ATOM 0 HG3 LYS A 51 10.229 13.708 13.252 1.00 2.45 H new ATOM 0 HD2 LYS A 51 7.772 12.511 12.527 1.00 3.67 H new ATOM 0 HD3 LYS A 51 8.172 11.774 14.066 1.00 3.67 H new ATOM 0 HE2 LYS A 51 8.077 14.780 13.513 1.00 4.72 H new ATOM 0 HE3 LYS A 51 6.855 13.867 14.375 1.00 4.72 H new ATOM 0 HZ1 LYS A 51 8.183 14.756 16.035 1.00 5.20 H new ATOM 0 HZ2 LYS A 51 8.767 13.167 15.897 1.00 5.20 H new ATOM 0 HZ3 LYS A 51 9.631 14.452 15.201 1.00 5.20 H new ATOM 266 N GLY A 52 10.365 9.387 13.374 1.00 2.91 N ATOM 267 CA GLY A 52 11.126 8.630 14.353 1.00 4.16 C ATOM 268 C GLY A 52 12.325 7.939 13.700 1.00 2.43 C ATOM 269 O GLY A 52 13.399 8.529 13.585 1.00 2.89 O ATOM 0 H GLY A 52 9.354 9.368 13.511 1.00 2.91 H new ATOM 0 HA2 GLY A 52 11.472 9.296 15.144 1.00 4.16 H new ATOM 0 HA3 GLY A 52 10.483 7.885 14.822 1.00 4.16 H new ATOM 273 N ALA A 53 12.103 6.699 13.291 1.00 1.85 N ATOM 274 CA ALA A 53 13.152 5.922 12.653 1.00 1.45 C ATOM 275 C ALA A 53 12.531 5.001 11.601 1.00 2.31 C ATOM 276 O ALA A 53 11.529 5.351 10.979 1.00 3.63 O ATOM 277 CB ALA A 53 13.933 5.148 13.717 1.00 2.00 C ATOM 0 H ALA A 53 11.212 6.213 13.389 1.00 1.85 H new ATOM 0 HA ALA A 53 13.858 6.577 12.142 1.00 1.45 H new ATOM 0 HB1 ALA A 53 14.720 4.565 13.239 1.00 2.00 H new ATOM 0 HB2 ALA A 53 14.379 5.849 14.423 1.00 2.00 H new ATOM 0 HB3 ALA A 53 13.257 4.478 14.249 1.00 2.00 H new ATOM 283 N SER A 54 13.151 3.842 11.434 1.00 2.18 N ATOM 284 CA SER A 54 12.672 2.869 10.468 1.00 2.97 C ATOM 285 C SER A 54 12.394 1.535 11.164 1.00 1.71 C ATOM 286 O SER A 54 11.461 0.821 10.797 1.00 2.10 O ATOM 287 CB SER A 54 13.680 2.676 9.334 1.00 4.78 C ATOM 288 OG SER A 54 15.010 2.529 9.821 1.00 4.64 O ATOM 0 H SER A 54 13.982 3.555 11.952 1.00 2.18 H new ATOM 0 HA SER A 54 11.746 3.245 10.034 1.00 2.97 H new ATOM 0 HB2 SER A 54 13.407 1.795 8.753 1.00 4.78 H new ATOM 0 HB3 SER A 54 13.634 3.530 8.659 1.00 4.78 H new ATOM 0 HG SER A 54 15.623 2.406 9.066 1.00 4.64 H new ATOM 294 N ASP A 55 13.220 1.238 12.156 1.00 1.27 N ATOM 295 CA ASP A 55 13.075 0.002 12.906 1.00 1.37 C ATOM 296 C ASP A 55 12.297 0.280 14.194 1.00 1.64 C ATOM 297 O ASP A 55 11.694 -0.626 14.767 1.00 2.13 O ATOM 298 CB ASP A 55 14.440 -0.571 13.294 1.00 2.51 C ATOM 299 CG ASP A 55 14.646 -2.046 12.942 1.00 3.09 C ATOM 300 OD1 ASP A 55 13.998 -2.935 13.514 1.00 3.50 O ATOM 301 OD2 ASP A 55 15.526 -2.270 12.026 1.00 4.19 O ATOM 0 H ASP A 55 13.992 1.832 12.458 1.00 1.27 H new ATOM 0 HA ASP A 55 12.549 -0.714 12.275 1.00 1.37 H new ATOM 0 HB2 ASP A 55 15.216 0.016 12.803 1.00 2.51 H new ATOM 0 HB3 ASP A 55 14.577 -0.447 14.368 1.00 2.51 H new ATOM 306 N LYS A 56 12.334 1.538 14.610 1.00 1.49 N ATOM 307 CA LYS A 56 11.640 1.946 15.819 1.00 1.73 C ATOM 308 C LYS A 56 11.435 3.463 15.796 1.00 1.56 C ATOM 309 O LYS A 56 12.384 4.218 15.594 1.00 1.78 O ATOM 310 CB LYS A 56 12.382 1.445 17.059 1.00 2.23 C ATOM 311 CG LYS A 56 11.563 1.694 18.327 1.00 2.63 C ATOM 312 CD LYS A 56 12.390 2.441 19.376 1.00 4.42 C ATOM 313 CE LYS A 56 12.915 1.482 20.446 1.00 4.89 C ATOM 314 NZ LYS A 56 13.530 0.291 19.817 1.00 4.53 N ATOM 0 H LYS A 56 12.834 2.287 14.131 1.00 1.49 H new ATOM 0 HA LYS A 56 10.651 1.490 15.863 1.00 1.73 H new ATOM 0 HB2 LYS A 56 12.588 0.379 16.958 1.00 2.23 H new ATOM 0 HB3 LYS A 56 13.345 1.949 17.139 1.00 2.23 H new ATOM 0 HG2 LYS A 56 10.672 2.273 18.081 1.00 2.63 H new ATOM 0 HG3 LYS A 56 11.222 0.743 18.737 1.00 2.63 H new ATOM 0 HD2 LYS A 56 13.227 2.945 18.893 1.00 4.42 H new ATOM 0 HD3 LYS A 56 11.779 3.213 19.843 1.00 4.42 H new ATOM 0 HE2 LYS A 56 13.649 1.991 21.070 1.00 4.89 H new ATOM 0 HE3 LYS A 56 12.099 1.175 21.100 1.00 4.89 H new ATOM 0 HZ1 LYS A 56 14.216 -0.133 20.473 1.00 4.53 H new ATOM 0 HZ2 LYS A 56 12.790 -0.404 19.593 1.00 4.53 H new ATOM 0 HZ3 LYS A 56 14.016 0.573 18.942 1.00 4.53 H new ATOM 327 N CYS A 57 10.189 3.862 16.007 1.00 1.42 N ATOM 328 CA CYS A 57 9.848 5.275 16.013 1.00 1.24 C ATOM 329 C CYS A 57 9.269 5.623 17.386 1.00 1.48 C ATOM 330 O CYS A 57 9.392 4.845 18.331 1.00 1.84 O ATOM 331 CB CYS A 57 8.882 5.628 14.881 1.00 0.93 C ATOM 332 SG CYS A 57 7.170 5.191 15.359 1.00 1.22 S ATOM 0 H CYS A 57 9.404 3.233 16.175 1.00 1.42 H new ATOM 0 HA CYS A 57 10.745 5.869 15.836 1.00 1.24 H new ATOM 0 HB2 CYS A 57 8.945 6.693 14.657 1.00 0.93 H new ATOM 0 HB3 CYS A 57 9.162 5.094 13.973 1.00 0.93 H new ATOM 337 N SER A 58 8.651 6.793 17.453 1.00 1.56 N ATOM 338 CA SER A 58 8.054 7.254 18.694 1.00 1.78 C ATOM 339 C SER A 58 6.914 8.230 18.396 1.00 1.68 C ATOM 340 O SER A 58 6.555 9.049 19.241 1.00 1.99 O ATOM 341 CB SER A 58 9.098 7.918 19.595 1.00 2.03 C ATOM 342 OG SER A 58 9.683 9.062 18.981 1.00 3.01 O ATOM 0 H SER A 58 8.551 7.436 16.667 1.00 1.56 H new ATOM 0 HA SER A 58 7.655 6.388 19.223 1.00 1.78 H new ATOM 0 HB2 SER A 58 8.632 8.210 20.536 1.00 2.03 H new ATOM 0 HB3 SER A 58 9.879 7.197 19.837 1.00 2.03 H new ATOM 0 HG SER A 58 10.342 9.458 19.588 1.00 3.01 H new ATOM 348 N CYS A 59 6.376 8.110 17.191 1.00 1.29 N ATOM 349 CA CYS A 59 5.283 8.972 16.771 1.00 1.25 C ATOM 350 C CYS A 59 4.108 8.087 16.352 1.00 1.32 C ATOM 351 O CYS A 59 3.068 8.589 15.927 1.00 1.40 O ATOM 352 CB CYS A 59 5.711 9.920 15.649 1.00 1.03 C ATOM 353 SG CYS A 59 7.199 9.266 14.809 1.00 1.67 S ATOM 0 H CYS A 59 6.676 7.430 16.493 1.00 1.29 H new ATOM 0 HA CYS A 59 4.979 9.610 17.601 1.00 1.25 H new ATOM 0 HB2 CYS A 59 4.899 10.036 14.931 1.00 1.03 H new ATOM 0 HB3 CYS A 59 5.919 10.909 16.057 1.00 1.03 H new ATOM 358 N CYS A 60 4.311 6.784 16.487 1.00 1.42 N ATOM 359 CA CYS A 60 3.281 5.825 16.128 1.00 1.64 C ATOM 360 C CYS A 60 3.382 4.632 17.081 1.00 1.90 C ATOM 361 O CYS A 60 2.907 3.541 16.769 1.00 2.08 O ATOM 362 CB CYS A 60 3.392 5.396 14.664 1.00 1.43 C ATOM 363 SG CYS A 60 3.643 6.863 13.600 1.00 1.40 S ATOM 0 H CYS A 60 5.174 6.371 16.840 1.00 1.42 H new ATOM 0 HA CYS A 60 2.299 6.288 16.229 1.00 1.64 H new ATOM 0 HB2 CYS A 60 4.223 4.701 14.542 1.00 1.43 H new ATOM 0 HB3 CYS A 60 2.488 4.868 14.362 1.00 1.43 H new ATOM 368 N ALA A 61 4.004 4.880 18.225 1.00 2.01 N ATOM 369 CA ALA A 61 4.174 3.841 19.226 1.00 2.33 C ATOM 370 C ALA A 61 2.888 3.016 19.321 1.00 2.71 C ATOM 371 O ALA A 61 1.909 3.555 19.881 1.00 3.54 O ATOM 372 CB ALA A 61 4.559 4.477 20.563 1.00 3.21 C ATOM 373 OXT ALA A 61 2.914 1.866 18.833 1.00 3.11 O ATOM 0 H ALA A 61 4.396 5.786 18.480 1.00 2.01 H new ATOM 0 HA ALA A 61 4.980 3.164 18.944 1.00 2.33 H new ATOM 0 HB1 ALA A 61 4.686 3.697 21.314 1.00 3.21 H new ATOM 0 HB2 ALA A 61 5.493 5.027 20.449 1.00 3.21 H new ATOM 0 HB3 ALA A 61 3.772 5.161 20.881 1.00 3.21 H new TER 379 ALA A 61 HETATM 380 CD CD A 101 6.089 7.030 13.926 1.00 1.03 CD HETATM 381 CD CD A 105 4.887 6.440 7.398 1.00 0.96 CD HETATM 382 CD CD A 106 2.923 5.625 11.331 1.00 1.37 CD HETATM 383 CD CD A 107 6.936 4.543 10.531 1.00 0.92 CD CONECT 38 381 CONECT 48 381 383 CONECT 69 383 CONECT 79 382 383 CONECT 126 382 CONECT 167 381 382 CONECT 211 381 CONECT 240 380 383 CONECT 332 380 CONECT 353 380 CONECT 358 380 CONECT 363 380 382 CONECT 380 240 332 353 358 CONECT 380 363 CONECT 381 38 48 167 211 CONECT 382 79 126 167 363 CONECT 383 48 69 79 240 END