USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 61 hydrogens (0 hets) HEADER METALLOTHIONEIN 14-MAY-90 1MRT TITLE CONFORMATION OF CD-7 METALLOTHIONEIN-2 FROM RAT LIVER IN TITLE 2 AQUEOUS SOLUTION DETERMINED BY NUCLEAR MAGNETIC RESONANCE TITLE 3 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: RATTUS RATTUS; SOURCE 3 ORGANISM_COMMON: BLACK RAT; SOURCE 4 ORGANISM_TAXID: 10117 KEYWDS METALLOTHIONEIN EXPDTA SOLUTION NMR AUTHOR W.BRAUN,P.SCHULTZE,E.WOERGOETTER,G.WAGNER,M.VASAK, AUTHOR 2 J.H.R.KAEGI,K.WUTHRICH REVDAT 5 24-FEB-09 1MRT 1 VERSN REVDAT 4 01-APR-03 1MRT 1 JRNL REVDAT 3 15-JUL-92 1MRT 1 HET REVDAT 2 15-JUL-91 1MRT 1 HEADER COMPND EXPDTA AUTHOR REVDAT 1 15-APR-91 1MRT 0 JRNL AUTH P.SCHULTZE,E.WORGOTTER,W.BRAUN,G.WAGNER,M.VASAK, JRNL AUTH 2 J.H.KAGI,K.WUTHRICH JRNL TITL CONFORMATION OF [CD7]-METALLOTHIONEIN-2 FROM RAT JRNL TITL 2 LIVER IN AQUEOUS SOLUTION DETERMINED BY NUCLEAR JRNL TITL 3 MAGNETIC RESONANCE SPECTROSCOPY. JRNL REF J.MOL.BIOL. V. 203 251 1988 JRNL REFN ISSN 0022-2836 JRNL PMID 3184190 JRNL DOI 10.1016/0022-2836(88)90106-4 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 1 REFERENCE 2 REMARK 1 AUTH E.WOERGOETTER,G.WAGNER,M.VASAK,J.H.R.KAEGI, REMARK 1 AUTH 2 K.WUTHRICH REMARK 1 TITL SEQUENCE-SPECIFIC 1H-NMR ASSIGNMENTS IN RAT-LIVER REMARK 1 TITL 2 METALLOTHIONEIN-2 REMARK 1 REF EUR.J.BIOCHEM. V. 167 457 1987 REMARK 1 REFN ISSN 0014-2956 REMARK 1 REFERENCE 3 REMARK 1 AUTH M.VASAK,E.WOERGOETTER,G.WAGNER,J.H.R.KAEGI, REMARK 1 AUTH 2 K.WUTHRICH REMARK 1 TITL METAL CO-ORDINATION IN RAT LIVER METALLOTHIONEIN-2 REMARK 1 TITL 2 PREPARED WITH OR WITHOUT RECONSTITUTION OF THE REMARK 1 TITL 3 METAL CLUSTERS, AND COMPARISON WITH RABBIT LIVER REMARK 1 TITL 4 METALLOTHIONEIN-2. REMARK 1 REF J.MOL.BIOL. V. 196 711 1987 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 1MRT 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 33 -48.35 -144.78 REMARK 500 VAL A 39 62.99 179.68 REMARK 500 CYS A 41 153.87 -37.60 REMARK 500 SER A 45 -78.15 -38.13 REMARK 500 CYS A 48 81.67 -57.17 REMARK 500 GLU A 52 102.14 179.09 REMARK 500 ALA A 53 89.25 169.22 REMARK 500 SER A 54 36.06 -88.32 REMARK 500 ASP A 55 -13.85 148.96 REMARK 500 LYS A 56 148.04 -170.48 REMARK 500 CYS A 60 -91.96 -134.38 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 50 SG REMARK 620 2 CYS A 57 SG 108.2 REMARK 620 3 CYS A 60 SG 103.9 109.9 REMARK 620 4 CYS A 60 N 167.1 72.5 64.6 REMARK 620 5 CYS A 59 SG 98.3 108.5 126.1 93.5 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 34 SG REMARK 620 2 CYS A 48 SG 111.2 REMARK 620 3 CYS A 33 SG 125.2 88.8 REMARK 620 4 CYS A 44 SG 101.4 127.2 105.2 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 60 SG REMARK 620 2 CYS A 41 SG 101.3 REMARK 620 3 CYS A 44 SG 126.7 113.7 REMARK 620 4 CYS A 37 SG 93.1 101.3 116.3 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 34 SG REMARK 620 2 CYS A 36 SG 116.0 REMARK 620 3 CYS A 37 SG 95.4 126.8 REMARK 620 4 CYS A 50 SG 127.4 94.0 99.4 REMARK 620 5 CYS A 37 N 68.8 87.8 63.9 159.5 REMARK 620 N 1 2 3 4 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 1MRT A 31 61 UNP P04355 MT2_RAT 31 61 SEQRES 1 A 31 LYS SER CYS CYS SER CYS CYS PRO VAL GLY CYS ALA LYS SEQRES 2 A 31 CYS SER GLN GLY CYS ILE CYS LYS GLU 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+) LINK CD CD A 101 SG CYS A 50 1555 1555 2.56 LINK CD CD A 101 SG CYS A 57 1555 1555 2.50 LINK CD CD A 101 SG CYS A 60 1555 1555 2.60 LINK CD CD A 101 N CYS A 60 1555 1555 3.11 LINK CD CD A 101 SG CYS A 59 1555 1555 2.53 LINK CD CD A 105 SG CYS A 34 1555 1555 2.48 LINK CD CD A 105 SG CYS A 48 1555 1555 2.51 LINK CD CD A 105 SG CYS A 33 1555 1555 2.56 LINK CD CD A 105 SG CYS A 44 1555 1555 2.53 LINK CD CD A 106 SG CYS A 60 1555 1555 2.50 LINK CD CD A 106 SG CYS A 41 1555 1555 2.53 LINK CD CD A 106 SG CYS A 44 1555 1555 2.50 LINK CD CD A 106 SG CYS A 37 1555 1555 2.81 LINK CD CD A 107 SG CYS A 34 1555 1555 2.48 LINK CD CD A 107 SG CYS A 36 1555 1555 2.48 LINK CD CD A 107 SG CYS A 37 1555 1555 2.53 LINK CD CD A 107 SG CYS A 50 1555 1555 2.65 LINK CD CD A 107 N CYS A 37 1555 1555 3.15 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 5 CYS A 37 CYS A 41 CYS A 44 CYS A 50 SITE *** AC3 5 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 110:sc=-0.00588 USER MOD Single : A 35 SER OG : rot 180:sc= -0.331 USER MOD Single : A 43 LYS NZ :NH3+ 172:sc= 0.153 (180deg=0.135) USER MOD Single : A 45 SER OG : rot 82:sc= 1.23 USER MOD Single : A 46 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.33) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 6.15 N ATOM 2 CA LYS A 31 1.453 0.000 0.000 1.00 4.95 C ATOM 3 C LYS A 31 1.959 1.421 0.255 1.00 2.72 C ATOM 4 O LYS A 31 1.421 2.383 -0.292 1.00 2.64 O ATOM 5 CB LYS A 31 1.989 -0.621 -1.291 1.00 5.93 C ATOM 6 CG LYS A 31 1.411 -2.022 -1.507 1.00 7.38 C ATOM 7 CD LYS A 31 2.419 -3.099 -1.101 1.00 8.69 C ATOM 8 CE LYS A 31 2.466 -4.224 -2.136 1.00 10.32 C ATOM 9 NZ LYS A 31 3.328 -3.843 -3.277 1.00 10.15 N ATOM 0 HA LYS A 31 1.834 -0.624 0.809 1.00 4.95 H new ATOM 0 HB2 LYS A 31 1.734 0.016 -2.138 1.00 5.93 H new ATOM 0 HB3 LYS A 31 3.077 -0.675 -1.248 1.00 5.93 H new ATOM 0 HG2 LYS A 31 0.497 -2.136 -0.924 1.00 7.38 H new ATOM 0 HG3 LYS A 31 1.139 -2.150 -2.555 1.00 7.38 H new ATOM 0 HD2 LYS A 31 3.409 -2.655 -0.996 1.00 8.69 H new ATOM 0 HD3 LYS A 31 2.148 -3.507 -0.127 1.00 8.69 H new ATOM 0 HE2 LYS A 31 2.846 -5.135 -1.674 1.00 10.32 H new ATOM 0 HE3 LYS A 31 1.459 -4.442 -2.491 1.00 10.32 H new ATOM 0 HZ1 LYS A 31 3.349 -4.618 -3.970 1.00 10.15 H new ATOM 0 HZ2 LYS A 31 2.949 -2.986 -3.727 1.00 10.15 H new ATOM 0 HZ3 LYS A 31 4.293 -3.657 -2.936 1.00 10.15 H new ATOM 12 N SER A 32 2.987 1.510 1.085 1.00 2.40 N ATOM 13 CA SER A 32 3.572 2.797 1.419 1.00 2.52 C ATOM 14 C SER A 32 5.074 2.780 1.131 1.00 2.16 C ATOM 15 O SER A 32 5.622 3.752 0.613 1.00 3.02 O ATOM 16 CB SER A 32 3.315 3.155 2.884 1.00 5.00 C ATOM 17 OG SER A 32 3.205 4.563 3.078 1.00 6.58 O ATOM 0 H SER A 32 3.431 0.710 1.537 1.00 2.40 H new ATOM 0 HA SER A 32 3.099 3.559 0.799 1.00 2.52 H new ATOM 0 HB2 SER A 32 2.399 2.670 3.220 1.00 5.00 H new ATOM 0 HB3 SER A 32 4.126 2.766 3.500 1.00 5.00 H new ATOM 0 HG SER A 32 2.276 4.792 3.291 1.00 6.58 H new ATOM 20 N CYS A 33 5.699 1.665 1.480 1.00 1.15 N ATOM 21 CA CYS A 33 7.127 1.509 1.266 1.00 0.95 C ATOM 22 C CYS A 33 7.402 0.048 0.906 1.00 0.98 C ATOM 23 O CYS A 33 8.105 -0.235 -0.063 1.00 1.64 O ATOM 24 CB CYS A 33 7.934 1.957 2.487 1.00 1.09 C ATOM 25 SG CYS A 33 9.750 1.849 2.287 1.00 2.35 S ATOM 0 H CYS A 33 5.242 0.861 1.910 1.00 1.15 H new ATOM 0 HA CYS A 33 7.446 2.151 0.445 1.00 0.95 H new ATOM 0 HB2 CYS A 33 7.669 2.988 2.722 1.00 1.09 H new ATOM 0 HB3 CYS A 33 7.640 1.349 3.343 1.00 1.09 H new ATOM 28 N CYS A 34 6.833 -0.843 1.705 1.00 1.00 N ATOM 29 CA CYS A 34 7.008 -2.268 1.482 1.00 0.97 C ATOM 30 C CYS A 34 5.664 -2.960 1.722 1.00 1.24 C ATOM 31 O CYS A 34 4.650 -2.298 1.934 1.00 2.59 O ATOM 32 CB CYS A 34 8.114 -2.847 2.366 1.00 0.76 C ATOM 33 SG CYS A 34 8.309 -2.026 3.989 1.00 0.93 S ATOM 0 H CYS A 34 6.250 -0.605 2.508 1.00 1.00 H new ATOM 0 HA CYS A 34 7.327 -2.442 0.454 1.00 0.97 H new ATOM 0 HB2 CYS A 34 7.910 -3.905 2.532 1.00 0.76 H new ATOM 0 HB3 CYS A 34 9.060 -2.785 1.828 1.00 0.76 H new ATOM 36 N SER A 35 5.701 -4.284 1.681 1.00 0.81 N ATOM 37 CA SER A 35 4.500 -5.073 1.892 1.00 0.91 C ATOM 38 C SER A 35 4.402 -5.497 3.359 1.00 0.86 C ATOM 39 O SER A 35 3.388 -6.049 3.783 1.00 1.12 O ATOM 40 CB SER A 35 4.482 -6.303 0.982 1.00 1.23 C ATOM 41 OG SER A 35 4.672 -5.957 -0.387 1.00 2.18 O ATOM 0 H SER A 35 6.544 -4.830 1.505 1.00 0.81 H new ATOM 0 HA SER A 35 3.638 -4.456 1.641 1.00 0.91 H new ATOM 0 HB2 SER A 35 5.264 -6.995 1.293 1.00 1.23 H new ATOM 0 HB3 SER A 35 3.531 -6.824 1.096 1.00 1.23 H new ATOM 0 HG SER A 35 4.656 -6.769 -0.935 1.00 2.18 H new ATOM 44 N CYS A 36 5.470 -5.223 4.093 1.00 0.71 N ATOM 45 CA CYS A 36 5.518 -5.569 5.503 1.00 0.81 C ATOM 46 C CYS A 36 5.427 -4.277 6.318 1.00 0.92 C ATOM 47 O CYS A 36 5.019 -4.298 7.478 1.00 1.22 O ATOM 48 CB CYS A 36 6.773 -6.373 5.847 1.00 0.75 C ATOM 49 SG CYS A 36 8.158 -6.175 4.667 1.00 1.93 S ATOM 0 H CYS A 36 6.309 -4.765 3.738 1.00 0.71 H new ATOM 0 HA CYS A 36 4.675 -6.214 5.750 1.00 0.81 H new ATOM 0 HB2 CYS A 36 7.115 -6.079 6.840 1.00 0.75 H new ATOM 0 HB3 CYS A 36 6.508 -7.429 5.901 1.00 0.75 H new ATOM 52 N CYS A 37 5.815 -3.183 5.679 1.00 0.95 N ATOM 53 CA CYS A 37 5.782 -1.884 6.330 1.00 1.23 C ATOM 54 C CYS A 37 5.193 -0.869 5.348 1.00 1.39 C ATOM 55 O CYS A 37 5.778 0.187 5.116 1.00 2.07 O ATOM 56 CB CYS A 37 7.169 -1.463 6.821 1.00 1.41 C ATOM 57 SG CYS A 37 8.141 -2.798 7.611 1.00 1.07 S ATOM 0 H CYS A 37 6.154 -3.169 4.717 1.00 0.95 H new ATOM 0 HA CYS A 37 5.153 -1.936 7.219 1.00 1.23 H new ATOM 0 HB2 CYS A 37 7.735 -1.072 5.976 1.00 1.41 H new ATOM 0 HB3 CYS A 37 7.054 -0.646 7.533 1.00 1.41 H new ATOM 60 N PRO A 38 4.011 -1.236 4.783 1.00 1.91 N ATOM 61 CA PRO A 38 3.335 -0.370 3.832 1.00 2.35 C ATOM 62 C PRO A 38 2.670 0.811 4.543 1.00 1.53 C ATOM 63 O PRO A 38 1.444 0.909 4.577 1.00 2.85 O ATOM 64 CB PRO A 38 2.341 -1.270 3.117 1.00 3.91 C ATOM 65 CG PRO A 38 2.168 -2.490 4.008 1.00 4.29 C ATOM 66 CD PRO A 38 3.289 -2.480 5.035 1.00 2.96 C ATOM 0 HA PRO A 38 4.020 0.088 3.119 1.00 2.35 H new ATOM 0 HB2 PRO A 38 1.390 -0.759 2.965 1.00 3.91 H new ATOM 0 HB3 PRO A 38 2.710 -1.555 2.132 1.00 3.91 H new ATOM 0 HG2 PRO A 38 1.197 -2.467 4.503 1.00 4.29 H new ATOM 0 HG3 PRO A 38 2.202 -3.404 3.415 1.00 4.29 H new ATOM 0 HD2 PRO A 38 2.896 -2.511 6.051 1.00 2.96 H new ATOM 0 HD3 PRO A 38 3.940 -3.346 4.919 1.00 2.96 H new ATOM 68 N VAL A 39 3.507 1.678 5.092 1.00 1.24 N ATOM 69 CA VAL A 39 3.016 2.849 5.799 1.00 1.53 C ATOM 70 C VAL A 39 4.203 3.656 6.328 1.00 1.56 C ATOM 71 O VAL A 39 4.362 3.813 7.538 1.00 2.70 O ATOM 72 CB VAL A 39 2.043 2.423 6.901 1.00 3.28 C ATOM 73 CG1 VAL A 39 0.592 2.588 6.446 1.00 3.67 C ATOM 74 CG2 VAL A 39 2.317 0.986 7.350 1.00 5.03 C ATOM 0 H VAL A 39 4.523 1.593 5.062 1.00 1.24 H new ATOM 0 HA VAL A 39 2.459 3.498 5.123 1.00 1.53 H new ATOM 0 HB VAL A 39 2.201 3.077 7.758 1.00 3.28 H new ATOM 0 HG11 VAL A 39 -0.078 2.278 7.248 1.00 3.67 H new ATOM 0 HG12 VAL A 39 0.405 3.633 6.200 1.00 3.67 H new ATOM 0 HG13 VAL A 39 0.414 1.970 5.566 1.00 3.67 H new ATOM 0 HG21 VAL A 39 1.612 0.709 8.133 1.00 5.03 H new ATOM 0 HG22 VAL A 39 2.201 0.311 6.502 1.00 5.03 H new ATOM 0 HG23 VAL A 39 3.334 0.913 7.735 1.00 5.03 H new ATOM 78 N GLY A 40 5.006 4.147 5.396 1.00 1.61 N ATOM 79 CA GLY A 40 6.174 4.934 5.753 1.00 2.45 C ATOM 80 C GLY A 40 6.702 4.537 7.133 1.00 2.07 C ATOM 81 O GLY A 40 7.052 5.398 7.939 1.00 2.52 O ATOM 0 H GLY A 40 4.871 4.015 4.394 1.00 1.61 H new ATOM 0 HA2 GLY A 40 6.955 4.792 5.006 1.00 2.45 H new ATOM 0 HA3 GLY A 40 5.918 5.994 5.749 1.00 2.45 H new ATOM 83 N CYS A 41 6.742 3.233 7.363 1.00 1.47 N ATOM 84 CA CYS A 41 7.221 2.711 8.632 1.00 1.15 C ATOM 85 C CYS A 41 8.391 3.580 9.098 1.00 1.06 C ATOM 86 O CYS A 41 9.076 4.194 8.281 1.00 1.39 O ATOM 87 CB CYS A 41 7.613 1.236 8.525 1.00 1.20 C ATOM 88 SG CYS A 41 9.128 0.776 9.443 1.00 1.67 S ATOM 0 H CYS A 41 6.451 2.522 6.692 1.00 1.47 H new ATOM 0 HA CYS A 41 6.421 2.754 9.371 1.00 1.15 H new ATOM 0 HB2 CYS A 41 6.785 0.627 8.889 1.00 1.20 H new ATOM 0 HB3 CYS A 41 7.753 0.987 7.473 1.00 1.20 H new ATOM 91 N ALA A 42 8.584 3.604 10.408 1.00 1.24 N ATOM 92 CA ALA A 42 9.659 4.387 10.992 1.00 1.33 C ATOM 93 C ALA A 42 10.983 4.006 10.326 1.00 0.94 C ATOM 94 O ALA A 42 11.589 4.820 9.631 1.00 0.90 O ATOM 95 CB ALA A 42 9.685 4.170 12.507 1.00 2.16 C ATOM 0 H ALA A 42 8.014 3.093 11.082 1.00 1.24 H new ATOM 0 HA ALA A 42 9.496 5.451 10.818 1.00 1.33 H new ATOM 0 HB1 ALA A 42 10.492 4.758 12.945 1.00 2.16 H new ATOM 0 HB2 ALA A 42 8.733 4.484 12.936 1.00 2.16 H new ATOM 0 HB3 ALA A 42 9.848 3.114 12.721 1.00 2.16 H new ATOM 98 N LYS A 43 11.392 2.768 10.562 1.00 1.38 N ATOM 99 CA LYS A 43 12.632 2.269 9.993 1.00 1.74 C ATOM 100 C LYS A 43 12.610 2.470 8.476 1.00 1.47 C ATOM 101 O LYS A 43 13.656 2.457 7.829 1.00 2.08 O ATOM 102 CB LYS A 43 12.872 0.819 10.418 1.00 2.43 C ATOM 103 CG LYS A 43 14.299 0.628 10.936 1.00 3.82 C ATOM 104 CD LYS A 43 14.363 -0.507 11.960 1.00 4.25 C ATOM 105 CE LYS A 43 15.803 -0.984 12.160 1.00 5.90 C ATOM 106 NZ LYS A 43 15.923 -1.755 13.417 1.00 6.84 N ATOM 0 H LYS A 43 10.887 2.096 11.139 1.00 1.38 H new ATOM 0 HA LYS A 43 13.481 2.834 10.377 1.00 1.74 H new ATOM 0 HB2 LYS A 43 12.159 0.541 11.195 1.00 2.43 H new ATOM 0 HB3 LYS A 43 12.697 0.155 9.572 1.00 2.43 H new ATOM 0 HG2 LYS A 43 14.966 0.409 10.102 1.00 3.82 H new ATOM 0 HG3 LYS A 43 14.651 1.554 11.391 1.00 3.82 H new ATOM 0 HD2 LYS A 43 13.953 -0.167 12.911 1.00 4.25 H new ATOM 0 HD3 LYS A 43 13.744 -1.339 11.625 1.00 4.25 H new ATOM 0 HE2 LYS A 43 16.108 -1.603 11.316 1.00 5.90 H new ATOM 0 HE3 LYS A 43 16.476 -0.127 12.186 1.00 5.90 H new ATOM 0 HZ1 LYS A 43 16.868 -2.185 13.472 1.00 6.84 H new ATOM 0 HZ2 LYS A 43 15.784 -1.120 14.229 1.00 6.84 H new ATOM 0 HZ3 LYS A 43 15.201 -2.503 13.436 1.00 6.84 H new ATOM 109 N CYS A 44 11.406 2.650 7.953 1.00 0.91 N ATOM 110 CA CYS A 44 11.233 2.853 6.525 1.00 1.28 C ATOM 111 C CYS A 44 10.735 4.282 6.299 1.00 1.89 C ATOM 112 O CYS A 44 10.079 4.563 5.297 1.00 2.96 O ATOM 113 CB CYS A 44 10.288 1.816 5.916 1.00 1.07 C ATOM 114 SG CYS A 44 11.003 0.142 5.729 1.00 1.39 S ATOM 0 H CYS A 44 10.541 2.659 8.493 1.00 0.91 H new ATOM 0 HA CYS A 44 12.189 2.718 6.018 1.00 1.28 H new ATOM 0 HB2 CYS A 44 9.396 1.747 6.539 1.00 1.07 H new ATOM 0 HB3 CYS A 44 9.966 2.170 4.937 1.00 1.07 H new ATOM 117 N SER A 45 11.064 5.146 7.247 1.00 1.48 N ATOM 118 CA SER A 45 10.658 6.539 7.165 1.00 2.19 C ATOM 119 C SER A 45 10.743 7.024 5.716 1.00 1.97 C ATOM 120 O SER A 45 9.727 7.122 5.030 1.00 2.42 O ATOM 121 CB SER A 45 11.521 7.419 8.070 1.00 3.00 C ATOM 122 OG SER A 45 11.131 7.323 9.438 1.00 3.94 O ATOM 0 H SER A 45 11.608 4.909 8.077 1.00 1.48 H new ATOM 0 HA SER A 45 9.626 6.615 7.508 1.00 2.19 H new ATOM 0 HB2 SER A 45 12.566 7.127 7.970 1.00 3.00 H new ATOM 0 HB3 SER A 45 11.447 8.456 7.744 1.00 3.00 H new ATOM 0 HG SER A 45 11.528 6.520 9.836 1.00 3.94 H new ATOM 125 N GLN A 46 11.965 7.313 5.293 1.00 2.00 N ATOM 126 CA GLN A 46 12.196 7.785 3.938 1.00 2.32 C ATOM 127 C GLN A 46 13.271 6.937 3.257 1.00 1.52 C ATOM 128 O GLN A 46 14.236 7.472 2.713 1.00 2.58 O ATOM 129 CB GLN A 46 12.579 9.266 3.932 1.00 3.82 C ATOM 130 CG GLN A 46 12.785 9.773 2.503 1.00 4.40 C ATOM 131 CD GLN A 46 11.552 9.496 1.640 1.00 6.16 C ATOM 132 OE1 GLN A 46 10.489 10.062 1.832 1.00 7.64 O ATOM 133 NE2 GLN A 46 11.754 8.597 0.681 1.00 6.56 N ATOM 0 H GLN A 46 12.806 7.229 5.865 1.00 2.00 H new ATOM 0 HA GLN A 46 11.269 7.681 3.374 1.00 2.32 H new ATOM 0 HB2 GLN A 46 11.798 9.849 4.420 1.00 3.82 H new ATOM 0 HB3 GLN A 46 13.492 9.411 4.509 1.00 3.82 H new ATOM 0 HG2 GLN A 46 12.989 10.844 2.519 1.00 4.40 H new ATOM 0 HG3 GLN A 46 13.657 9.289 2.064 1.00 4.40 H new ATOM 0 HE21 GLN A 46 12.670 8.161 0.576 1.00 6.56 H new ATOM 0 HE22 GLN A 46 10.993 8.344 0.051 1.00 6.56 H new ATOM 136 N GLY A 47 13.069 5.629 3.309 1.00 0.97 N ATOM 137 CA GLY A 47 14.009 4.701 2.703 1.00 1.37 C ATOM 138 C GLY A 47 13.689 3.259 3.100 1.00 1.42 C ATOM 139 O GLY A 47 13.959 2.847 4.227 1.00 2.89 O ATOM 0 H GLY A 47 12.268 5.189 3.762 1.00 0.97 H new ATOM 0 HA2 GLY A 47 13.974 4.799 1.618 1.00 1.37 H new ATOM 0 HA3 GLY A 47 15.024 4.951 3.014 1.00 1.37 H new ATOM 141 N CYS A 48 13.119 2.530 2.151 1.00 1.29 N ATOM 142 CA CYS A 48 12.759 1.143 2.388 1.00 1.21 C ATOM 143 C CYS A 48 14.020 0.385 2.811 1.00 1.07 C ATOM 144 O CYS A 48 14.654 -0.277 1.992 1.00 1.75 O ATOM 145 CB CYS A 48 12.100 0.512 1.160 1.00 1.44 C ATOM 146 SG CYS A 48 11.411 -1.161 1.433 1.00 1.24 S ATOM 0 H CYS A 48 12.898 2.874 1.217 1.00 1.29 H new ATOM 0 HA CYS A 48 12.018 1.088 3.185 1.00 1.21 H new ATOM 0 HB2 CYS A 48 11.300 1.168 0.818 1.00 1.44 H new ATOM 0 HB3 CYS A 48 12.835 0.460 0.357 1.00 1.44 H new ATOM 149 N ILE A 49 14.344 0.509 4.090 1.00 1.07 N ATOM 150 CA ILE A 49 15.517 -0.155 4.632 1.00 1.05 C ATOM 151 C ILE A 49 15.122 -1.543 5.142 1.00 1.02 C ATOM 152 O ILE A 49 15.873 -2.172 5.885 1.00 1.16 O ATOM 153 CB ILE A 49 16.188 0.721 5.692 1.00 1.14 C ATOM 154 CG1 ILE A 49 15.353 0.769 6.972 1.00 1.15 C ATOM 155 CG2 ILE A 49 16.477 2.120 5.143 1.00 1.23 C ATOM 156 CD1 ILE A 49 15.787 -0.323 7.952 1.00 1.08 C ATOM 0 H ILE A 49 13.815 1.059 4.766 1.00 1.07 H new ATOM 0 HA ILE A 49 16.265 -0.301 3.853 1.00 1.05 H new ATOM 0 HB ILE A 49 17.147 0.272 5.950 1.00 1.14 H new ATOM 0 HG12 ILE A 49 15.458 1.747 7.442 1.00 1.15 H new ATOM 0 HG13 ILE A 49 14.298 0.644 6.727 1.00 1.15 H new ATOM 0 HG21 ILE A 49 16.954 2.723 5.916 1.00 1.23 H new ATOM 0 HG22 ILE A 49 17.141 2.043 4.282 1.00 1.23 H new ATOM 0 HG23 ILE A 49 15.542 2.592 4.840 1.00 1.23 H new ATOM 0 HD11 ILE A 49 15.177 -0.266 8.854 1.00 1.08 H new ATOM 0 HD12 ILE A 49 15.658 -1.301 7.488 1.00 1.08 H new ATOM 0 HD13 ILE A 49 16.836 -0.181 8.214 1.00 1.08 H new ATOM 160 N CYS A 50 13.944 -1.979 4.722 1.00 0.99 N ATOM 161 CA CYS A 50 13.440 -3.280 5.127 1.00 1.03 C ATOM 162 C CYS A 50 13.310 -4.155 3.878 1.00 1.04 C ATOM 163 O CYS A 50 12.383 -3.983 3.089 1.00 1.47 O ATOM 164 CB CYS A 50 12.115 -3.164 5.882 1.00 1.43 C ATOM 165 SG CYS A 50 11.276 -4.757 6.210 1.00 1.73 S ATOM 0 H CYS A 50 13.324 -1.454 4.105 1.00 0.99 H new ATOM 0 HA CYS A 50 14.140 -3.743 5.823 1.00 1.03 H new ATOM 0 HB2 CYS A 50 12.297 -2.663 6.833 1.00 1.43 H new ATOM 0 HB3 CYS A 50 11.442 -2.526 5.310 1.00 1.43 H new ATOM 168 N LYS A 51 14.254 -5.075 3.738 1.00 1.12 N ATOM 169 CA LYS A 51 14.257 -5.976 2.599 1.00 1.39 C ATOM 170 C LYS A 51 14.383 -7.418 3.095 1.00 1.38 C ATOM 171 O LYS A 51 15.377 -8.089 2.820 1.00 2.31 O ATOM 172 CB LYS A 51 15.343 -5.573 1.599 1.00 2.24 C ATOM 173 CG LYS A 51 15.219 -4.096 1.221 1.00 3.92 C ATOM 174 CD LYS A 51 13.804 -3.770 0.739 1.00 6.02 C ATOM 175 CE LYS A 51 13.695 -3.911 -0.780 1.00 7.21 C ATOM 176 NZ LYS A 51 12.384 -4.485 -1.155 1.00 8.43 N ATOM 0 H LYS A 51 15.022 -5.215 4.395 1.00 1.12 H new ATOM 0 HA LYS A 51 13.314 -5.906 2.056 1.00 1.39 H new ATOM 0 HB2 LYS A 51 16.327 -5.761 2.030 1.00 2.24 H new ATOM 0 HB3 LYS A 51 15.264 -6.189 0.703 1.00 2.24 H new ATOM 0 HG2 LYS A 51 15.466 -3.475 2.082 1.00 3.92 H new ATOM 0 HG3 LYS A 51 15.938 -3.856 0.438 1.00 3.92 H new ATOM 0 HD2 LYS A 51 13.089 -4.437 1.222 1.00 6.02 H new ATOM 0 HD3 LYS A 51 13.541 -2.754 1.033 1.00 6.02 H new ATOM 0 HE2 LYS A 51 13.820 -2.936 -1.251 1.00 7.21 H new ATOM 0 HE3 LYS A 51 14.497 -4.549 -1.150 1.00 7.21 H new ATOM 0 HZ1 LYS A 51 12.327 -4.574 -2.190 1.00 8.43 H new ATOM 0 HZ2 LYS A 51 12.279 -5.424 -0.721 1.00 8.43 H new ATOM 0 HZ3 LYS A 51 11.623 -3.861 -0.819 1.00 8.43 H new ATOM 179 N GLU A 52 13.361 -7.852 3.818 1.00 1.34 N ATOM 180 CA GLU A 52 13.345 -9.202 4.356 1.00 1.55 C ATOM 181 C GLU A 52 12.068 -9.436 5.166 1.00 1.40 C ATOM 182 O GLU A 52 11.961 -8.988 6.306 1.00 2.50 O ATOM 183 CB GLU A 52 14.589 -9.469 5.205 1.00 2.63 C ATOM 184 CG GLU A 52 14.544 -10.870 5.819 1.00 2.81 C ATOM 185 CD GLU A 52 15.916 -11.543 5.751 1.00 3.82 C ATOM 186 OE1 GLU A 52 16.393 -11.868 4.654 1.00 4.49 O ATOM 187 OE2 GLU A 52 16.491 -11.725 6.891 1.00 4.68 O ATOM 0 H GLU A 52 12.538 -7.293 4.044 1.00 1.34 H new ATOM 0 HA GLU A 52 13.357 -9.904 3.522 1.00 1.55 H new ATOM 0 HB2 GLU A 52 15.483 -9.367 4.589 1.00 2.63 H new ATOM 0 HB3 GLU A 52 14.660 -8.723 5.997 1.00 2.63 H new ATOM 0 HG2 GLU A 52 14.218 -10.806 6.857 1.00 2.81 H new ATOM 0 HG3 GLU A 52 13.810 -11.479 5.291 1.00 2.81 H new ATOM 190 N ALA A 53 11.131 -10.137 4.544 1.00 1.11 N ATOM 191 CA ALA A 53 9.866 -10.436 5.192 1.00 1.58 C ATOM 192 C ALA A 53 8.893 -11.012 4.161 1.00 1.55 C ATOM 193 O ALA A 53 8.141 -10.272 3.529 1.00 2.40 O ATOM 194 CB ALA A 53 9.324 -9.171 5.861 1.00 2.39 C ATOM 0 H ALA A 53 11.223 -10.506 3.598 1.00 1.11 H new ATOM 0 HA ALA A 53 10.002 -11.185 5.972 1.00 1.58 H new ATOM 0 HB1 ALA A 53 8.375 -9.395 6.347 1.00 2.39 H new ATOM 0 HB2 ALA A 53 10.038 -8.818 6.605 1.00 2.39 H new ATOM 0 HB3 ALA A 53 9.172 -8.398 5.108 1.00 2.39 H new ATOM 197 N SER A 54 8.939 -12.329 4.024 1.00 1.28 N ATOM 198 CA SER A 54 8.071 -13.014 3.081 1.00 1.93 C ATOM 199 C SER A 54 6.742 -13.365 3.753 1.00 2.08 C ATOM 200 O SER A 54 6.162 -14.415 3.479 1.00 3.32 O ATOM 201 CB SER A 54 8.739 -14.277 2.534 1.00 2.55 C ATOM 202 OG SER A 54 8.646 -14.358 1.114 1.00 3.09 O ATOM 0 H SER A 54 9.564 -12.940 4.550 1.00 1.28 H new ATOM 0 HA SER A 54 7.881 -12.344 2.242 1.00 1.93 H new ATOM 0 HB2 SER A 54 9.788 -14.289 2.830 1.00 2.55 H new ATOM 0 HB3 SER A 54 8.272 -15.156 2.979 1.00 2.55 H new ATOM 0 HG SER A 54 9.086 -15.177 0.804 1.00 3.09 H new ATOM 205 N ASP A 55 6.298 -12.467 4.619 1.00 1.45 N ATOM 206 CA ASP A 55 5.048 -12.669 5.332 1.00 1.61 C ATOM 207 C ASP A 55 5.136 -12.003 6.707 1.00 1.45 C ATOM 208 O ASP A 55 4.123 -11.825 7.381 1.00 1.75 O ATOM 209 CB ASP A 55 4.769 -14.158 5.545 1.00 1.95 C ATOM 210 CG ASP A 55 3.587 -14.715 4.749 1.00 2.93 C ATOM 211 OD1 ASP A 55 3.727 -15.091 3.576 1.00 4.01 O ATOM 212 OD2 ASP A 55 2.469 -14.755 5.391 1.00 3.53 O ATOM 0 H ASP A 55 6.781 -11.597 4.843 1.00 1.45 H new ATOM 0 HA ASP A 55 4.246 -12.234 4.735 1.00 1.61 H new ATOM 0 HB2 ASP A 55 5.664 -14.721 5.280 1.00 1.95 H new ATOM 0 HB3 ASP A 55 4.587 -14.330 6.606 1.00 1.95 H new ATOM 215 N LYS A 56 6.358 -11.654 7.082 1.00 1.07 N ATOM 216 CA LYS A 56 6.593 -11.012 8.365 1.00 1.06 C ATOM 217 C LYS A 56 8.038 -10.515 8.425 1.00 0.93 C ATOM 218 O LYS A 56 8.932 -11.123 7.837 1.00 0.97 O ATOM 219 CB LYS A 56 6.218 -11.953 9.511 1.00 1.40 C ATOM 220 CG LYS A 56 6.716 -11.410 10.852 1.00 1.62 C ATOM 221 CD LYS A 56 6.364 -12.364 11.995 1.00 2.08 C ATOM 222 CE LYS A 56 7.563 -12.573 12.922 1.00 3.24 C ATOM 223 NZ LYS A 56 7.161 -12.399 14.336 1.00 4.47 N ATOM 0 H LYS A 56 7.196 -11.804 6.520 1.00 1.07 H new ATOM 0 HA LYS A 56 5.951 -10.138 8.477 1.00 1.06 H new ATOM 0 HB2 LYS A 56 5.136 -12.078 9.544 1.00 1.40 H new ATOM 0 HB3 LYS A 56 6.647 -12.939 9.332 1.00 1.40 H new ATOM 0 HG2 LYS A 56 7.796 -11.267 10.812 1.00 1.62 H new ATOM 0 HG3 LYS A 56 6.272 -10.432 11.040 1.00 1.62 H new ATOM 0 HD2 LYS A 56 5.525 -11.962 12.564 1.00 2.08 H new ATOM 0 HD3 LYS A 56 6.043 -13.323 11.588 1.00 2.08 H new ATOM 0 HE2 LYS A 56 7.974 -13.572 12.775 1.00 3.24 H new ATOM 0 HE3 LYS A 56 8.352 -11.863 12.672 1.00 3.24 H new ATOM 0 HZ1 LYS A 56 7.986 -12.544 14.952 1.00 4.47 H new ATOM 0 HZ2 LYS A 56 6.790 -11.438 14.476 1.00 4.47 H new ATOM 0 HZ3 LYS A 56 6.424 -13.093 14.575 1.00 4.47 H new ATOM 226 N CYS A 57 8.223 -9.415 9.140 1.00 1.10 N ATOM 227 CA CYS A 57 9.545 -8.830 9.284 1.00 1.21 C ATOM 228 C CYS A 57 9.877 -8.756 10.776 1.00 1.61 C ATOM 229 O CYS A 57 8.986 -8.840 11.619 1.00 3.08 O ATOM 230 CB CYS A 57 9.633 -7.459 8.611 1.00 1.07 C ATOM 231 SG CYS A 57 9.685 -6.039 9.765 1.00 2.75 S ATOM 0 H CYS A 57 7.479 -8.914 9.626 1.00 1.10 H new ATOM 0 HA CYS A 57 10.280 -9.457 8.780 1.00 1.21 H new ATOM 0 HB2 CYS A 57 10.525 -7.434 7.986 1.00 1.07 H new ATOM 0 HB3 CYS A 57 8.776 -7.339 7.948 1.00 1.07 H new ATOM 234 N SER A 58 11.163 -8.599 11.056 1.00 0.85 N ATOM 235 CA SER A 58 11.624 -8.513 12.432 1.00 1.02 C ATOM 236 C SER A 58 12.700 -7.433 12.556 1.00 0.88 C ATOM 237 O SER A 58 13.455 -7.413 13.526 1.00 1.05 O ATOM 238 CB SER A 58 12.165 -9.859 12.917 1.00 1.51 C ATOM 239 OG SER A 58 13.006 -10.477 11.947 1.00 1.91 O ATOM 0 H SER A 58 11.900 -8.529 10.354 1.00 0.85 H new ATOM 0 HA SER A 58 10.775 -8.246 13.061 1.00 1.02 H new ATOM 0 HB2 SER A 58 12.724 -9.713 13.841 1.00 1.51 H new ATOM 0 HB3 SER A 58 11.332 -10.522 13.150 1.00 1.51 H new ATOM 0 HG SER A 58 13.333 -11.333 12.295 1.00 1.91 H new ATOM 242 N CYS A 59 12.736 -6.561 11.559 1.00 0.83 N ATOM 243 CA CYS A 59 13.708 -5.480 11.545 1.00 0.84 C ATOM 244 C CYS A 59 12.974 -4.171 11.841 1.00 0.79 C ATOM 245 O CYS A 59 13.605 -3.144 12.087 1.00 0.94 O ATOM 246 CB CYS A 59 14.468 -5.421 10.218 1.00 0.94 C ATOM 247 SG CYS A 59 13.651 -6.283 8.826 1.00 2.62 S ATOM 0 H CYS A 59 12.108 -6.581 10.755 1.00 0.83 H new ATOM 0 HA CYS A 59 14.462 -5.654 12.313 1.00 0.84 H new ATOM 0 HB2 CYS A 59 14.613 -4.376 9.945 1.00 0.94 H new ATOM 0 HB3 CYS A 59 15.458 -5.853 10.363 1.00 0.94 H new ATOM 250 N CYS A 60 11.652 -4.250 11.807 1.00 0.77 N ATOM 251 CA CYS A 60 10.826 -3.083 12.068 1.00 0.90 C ATOM 252 C CYS A 60 9.705 -3.493 13.026 1.00 1.35 C ATOM 253 O CYS A 60 9.875 -3.445 14.243 1.00 2.30 O ATOM 254 CB CYS A 60 10.278 -2.476 10.775 1.00 0.85 C ATOM 255 SG CYS A 60 11.506 -2.297 9.431 1.00 1.19 S ATOM 0 H CYS A 60 11.132 -5.104 11.603 1.00 0.77 H new ATOM 0 HA CYS A 60 11.431 -2.303 12.530 1.00 0.90 H new ATOM 0 HB2 CYS A 60 9.457 -3.098 10.418 1.00 0.85 H new ATOM 0 HB3 CYS A 60 9.860 -1.495 10.999 1.00 0.85 H new ATOM 258 N ALA A 61 8.584 -3.888 12.439 1.00 2.05 N ATOM 259 CA ALA A 61 7.436 -4.306 13.225 1.00 2.73 C ATOM 260 C ALA A 61 7.257 -5.820 13.094 1.00 3.49 C ATOM 261 O ALA A 61 6.814 -6.247 12.005 1.00 4.68 O ATOM 262 CB ALA A 61 6.197 -3.531 12.772 1.00 4.21 C ATOM 263 OXT ALA A 61 7.568 -6.517 14.084 1.00 3.86 O ATOM 0 H ALA A 61 8.447 -3.927 11.429 1.00 2.05 H new ATOM 0 HA ALA A 61 7.592 -4.083 14.280 1.00 2.73 H new ATOM 0 HB1 ALA A 61 5.336 -3.845 13.362 1.00 4.21 H new ATOM 0 HB2 ALA A 61 6.364 -2.463 12.913 1.00 4.21 H new ATOM 0 HB3 ALA A 61 6.007 -3.732 11.718 1.00 4.21 H new TER 266 ALA A 61 HETATM 267 CD CD A 101 11.607 -4.799 8.748 1.00 1.04 CD HETATM 268 CD CD A 105 10.102 -0.411 3.433 1.00 1.21 CD HETATM 269 CD CD A 106 10.187 -0.883 7.855 1.00 1.38 CD HETATM 270 CD CD A 107 8.863 -3.937 5.471 1.00 0.81 CD CONECT 25 268 CONECT 33 268 270 CONECT 49 270 CONECT 52 270 CONECT 57 269 270 CONECT 88 269 CONECT 114 268 269 CONECT 146 268 CONECT 165 267 270 CONECT 231 267 CONECT 247 267 CONECT 250 267 CONECT 255 267 269 CONECT 267 165 231 247 250 CONECT 267 255 CONECT 268 25 33 114 146 CONECT 269 57 88 114 255 CONECT 270 33 49 52 57 CONECT 270 165 END