USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 59 hydrogens (0 hets) HEADER METALLOTHIONEIN 14-MAY-90 2MRT 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 2MRT 1 VERSN REVDAT 4 01-APR-03 2MRT 1 JRNL REVDAT 3 15-JUL-92 2MRT 1 HET REVDAT 2 15-JUL-91 2MRT 1 HEADER COMPND EXPDTA AUTHOR REVDAT 1 15-APR-91 2MRT 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 : DISMAN REMARK 3 AUTHORS : BRAUN,GO REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2MRT 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 3 -92.51 -74.97 REMARK 500 SER A 14 43.32 39.62 REMARK 500 CYS A 15 -159.36 -63.66 REMARK 500 ALA A 16 152.89 74.07 REMARK 500 SER A 18 44.53 162.32 REMARK 500 GLN A 23 63.70 -117.66 REMARK 500 CYS A 26 51.71 -96.98 REMARK 500 THR A 27 -76.99 63.13 REMARK 500 SER A 28 -77.34 -61.57 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 102 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 24 SG REMARK 620 2 CYS A 15 SG 101.6 REMARK 620 3 CYS A 29 SG 116.2 110.2 REMARK 620 4 CYS A 19 SG 109.9 105.7 112.3 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 103 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 7 SG REMARK 620 2 CYS A 13 SG 109.3 REMARK 620 3 CYS A 26 SG 103.9 110.1 REMARK 620 4 CYS A 15 SG 106.5 112.3 114.3 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 104 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 5 SG REMARK 620 2 CYS A 24 SG 106.0 REMARK 620 3 CYS A 21 SG 115.9 111.0 REMARK 620 4 CYS A 7 SG 114.0 102.9 106.4 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: CD2 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: NULL REMARK 800 SITE_IDENTIFIER: CD3 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: NULL REMARK 800 SITE_IDENTIFIER: CD4 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 102 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 103 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 104 DBREF 2MRT A 1 30 UNP P04355 MT2_RAT 1 30 SEQRES 1 A 30 MET ASP PRO ASN CYS SER CYS ALA THR ASP GLY SER CYS SEQRES 2 A 30 SER CYS ALA GLY SER CYS LYS CYS LYS GLN CYS LYS CYS SEQRES 3 A 30 THR SER CYS LYS HET CD A 102 1 HET CD A 103 1 HET CD A 104 1 HETNAM CD CADMIUM ION FORMUL 2 CD 3(CD 2+) HELIX 1 1 CYS A 26 LYS A 30 5 5 LINK CD CD A 102 SG CYS A 24 1555 1555 2.49 LINK CD CD A 102 SG CYS A 15 1555 1555 2.68 LINK CD CD A 102 SG CYS A 29 1555 1555 2.47 LINK CD CD A 102 SG CYS A 19 1555 1555 2.53 LINK CD CD A 103 SG CYS A 7 1555 1555 2.65 LINK CD CD A 103 SG CYS A 13 1555 1555 2.51 LINK CD CD A 103 SG CYS A 26 1555 1555 2.53 LINK CD CD A 103 SG CYS A 15 1555 1555 2.52 LINK CD CD A 104 SG CYS A 5 1555 1555 2.51 LINK CD CD A 104 SG CYS A 24 1555 1555 2.64 LINK CD CD A 104 SG CYS A 21 1555 1555 2.51 LINK CD CD A 104 SG CYS A 7 1555 1555 2.54 SITE *** CD2 4 CYS A 15 CYS A 19 CYS A 24 CYS A 29 SITE *** CD3 4 CYS A 7 CYS A 13 CYS A 15 CYS A 26 SITE *** CD4 4 CYS A 5 CYS A 7 CYS A 21 CYS A 24 SITE *** AC1 4 CYS A 15 CYS A 19 CYS A 24 CYS A 29 SITE *** AC2 4 CYS A 7 CYS A 13 CYS A 15 CYS A 26 SITE *** AC3 4 CYS A 5 CYS A 7 CYS A 21 CYS A 24 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 Set 1.1: A 4 ASN : amide:sc= -9.19! C(o=-19!,f=-5.6!) USER MOD Set 1.2: A 23 GLN : amide:sc= -9.47! K(o=-19!,f=-5.6) USER MOD Single : A 1 MET CE :methyl 165:sc= -2.15! (180deg=-2.7!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 65:sc= 1.02 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 150:sc= -3! USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -63:sc= 1.06 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 140:sc= -0.515 (180deg=-1.97!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.000 0.000 0.000 1.00 3.70 N ATOM 2 CA MET A 1 1.453 0.000 0.000 1.00 3.84 C ATOM 3 C MET A 1 2.001 0.877 1.128 1.00 3.06 C ATOM 4 O MET A 1 1.265 1.664 1.720 1.00 3.11 O ATOM 5 CB MET A 1 1.964 0.520 -1.345 1.00 4.64 C ATOM 6 CG MET A 1 2.939 -0.472 -1.982 1.00 6.13 C ATOM 7 SD MET A 1 4.525 0.307 -2.233 1.00 7.44 S ATOM 8 CE MET A 1 5.407 -1.031 -3.019 1.00 9.10 C ATOM 0 H1 MET A 1 -0.347 -0.602 -0.774 1.00 3.70 H new ATOM 0 H2 MET A 1 -0.347 -0.369 0.908 1.00 3.70 H new ATOM 0 H3 MET A 1 -0.347 0.971 -0.134 1.00 3.70 H new ATOM 0 HA MET A 1 1.798 -1.022 0.159 1.00 3.84 H new ATOM 0 HB2 MET A 1 1.122 0.690 -2.017 1.00 4.64 H new ATOM 0 HB3 MET A 1 2.458 1.481 -1.203 1.00 4.64 H new ATOM 0 HG2 MET A 1 3.051 -1.347 -1.341 1.00 6.13 H new ATOM 0 HG3 MET A 1 2.542 -0.824 -2.934 1.00 6.13 H new ATOM 0 HE1 MET A 1 6.315 -0.646 -3.482 1.00 9.10 H new ATOM 0 HE2 MET A 1 5.670 -1.781 -2.273 1.00 9.10 H new ATOM 0 HE3 MET A 1 4.775 -1.484 -3.783 1.00 9.10 H new ATOM 11 N ASP A 2 3.289 0.710 1.391 1.00 3.03 N ATOM 12 CA ASP A 2 3.945 1.476 2.437 1.00 2.58 C ATOM 13 C ASP A 2 4.853 2.530 1.799 1.00 1.76 C ATOM 14 O ASP A 2 5.219 2.413 0.631 1.00 2.33 O ATOM 15 CB ASP A 2 4.812 0.576 3.318 1.00 3.77 C ATOM 16 CG ASP A 2 4.967 1.043 4.766 1.00 4.47 C ATOM 17 OD1 ASP A 2 3.864 1.143 5.428 1.00 5.25 O ATOM 18 OD2 ASP A 2 6.084 1.299 5.239 1.00 4.99 O ATOM 0 H ASP A 2 3.896 0.055 0.898 1.00 3.03 H new ATOM 0 HA ASP A 2 3.172 1.942 3.048 1.00 2.58 H new ATOM 0 HB2 ASP A 2 4.384 -0.426 3.319 1.00 3.77 H new ATOM 0 HB3 ASP A 2 5.802 0.499 2.869 1.00 3.77 H new ATOM 21 N PRO A 3 5.198 3.561 2.615 1.00 1.51 N ATOM 22 CA PRO A 3 6.056 4.634 2.143 1.00 1.76 C ATOM 23 C PRO A 3 7.512 4.173 2.052 1.00 1.72 C ATOM 24 O PRO A 3 7.933 3.631 1.031 1.00 3.23 O ATOM 25 CB PRO A 3 5.853 5.766 3.136 1.00 2.75 C ATOM 26 CG PRO A 3 5.253 5.128 4.378 1.00 3.13 C ATOM 27 CD PRO A 3 4.783 3.732 4.005 1.00 2.47 C ATOM 0 HA PRO A 3 5.806 4.958 1.133 1.00 1.76 H new ATOM 0 HB2 PRO A 3 6.798 6.257 3.367 1.00 2.75 H new ATOM 0 HB3 PRO A 3 5.189 6.528 2.729 1.00 2.75 H new ATOM 0 HG2 PRO A 3 5.992 5.081 5.178 1.00 3.13 H new ATOM 0 HG3 PRO A 3 4.420 5.725 4.749 1.00 3.13 H new ATOM 0 HD2 PRO A 3 5.234 2.977 4.649 1.00 2.47 H new ATOM 0 HD3 PRO A 3 3.702 3.636 4.110 1.00 2.47 H new ATOM 29 N ASN A 4 8.242 4.404 3.134 1.00 0.97 N ATOM 30 CA ASN A 4 9.642 4.019 3.189 1.00 1.06 C ATOM 31 C ASN A 4 9.811 2.638 2.553 1.00 0.89 C ATOM 32 O ASN A 4 10.462 2.503 1.517 1.00 1.45 O ATOM 33 CB ASN A 4 10.134 3.937 4.635 1.00 1.70 C ATOM 34 CG ASN A 4 10.416 5.332 5.198 1.00 3.16 C ATOM 35 OD1 ASN A 4 11.031 6.173 4.563 1.00 4.26 O ATOM 36 ND2 ASN A 4 9.934 5.528 6.422 1.00 4.06 N ATOM 0 H ASN A 4 7.890 4.853 3.979 1.00 0.97 H new ATOM 0 HA ASN A 4 10.221 4.772 2.654 1.00 1.06 H new ATOM 0 HB2 ASN A 4 9.385 3.437 5.250 1.00 1.70 H new ATOM 0 HB3 ASN A 4 11.040 3.332 4.681 1.00 1.70 H new ATOM 0 HD21 ASN A 4 10.070 6.426 6.886 1.00 4.06 H new ATOM 0 HD22 ASN A 4 9.428 4.780 6.897 1.00 4.06 H new ATOM 39 N CYS A 5 9.215 1.647 3.199 1.00 1.05 N ATOM 40 CA CYS A 5 9.292 0.281 2.709 1.00 0.85 C ATOM 41 C CYS A 5 8.299 0.127 1.556 1.00 0.88 C ATOM 42 O CYS A 5 7.142 0.529 1.671 1.00 1.01 O ATOM 43 CB CYS A 5 9.035 -0.735 3.824 1.00 0.69 C ATOM 44 SG CYS A 5 8.459 -2.374 3.250 1.00 0.55 S ATOM 0 H CYS A 5 8.677 1.762 4.058 1.00 1.05 H new ATOM 0 HA CYS A 5 10.300 0.078 2.348 1.00 0.85 H new ATOM 0 HB2 CYS A 5 9.954 -0.868 4.394 1.00 0.69 H new ATOM 0 HB3 CYS A 5 8.292 -0.323 4.508 1.00 0.69 H new ATOM 47 N SER A 6 8.786 -0.455 0.470 1.00 0.84 N ATOM 48 CA SER A 6 7.955 -0.667 -0.703 1.00 0.90 C ATOM 49 C SER A 6 8.037 -2.129 -1.145 1.00 0.79 C ATOM 50 O SER A 6 8.110 -2.418 -2.339 1.00 0.84 O ATOM 51 CB SER A 6 8.373 0.258 -1.848 1.00 1.10 C ATOM 52 OG SER A 6 9.444 -0.288 -2.612 1.00 1.04 O ATOM 0 H SER A 6 9.746 -0.787 0.378 1.00 0.84 H new ATOM 0 HA SER A 6 6.924 -0.431 -0.439 1.00 0.90 H new ATOM 0 HB2 SER A 6 7.518 0.437 -2.500 1.00 1.10 H new ATOM 0 HB3 SER A 6 8.673 1.224 -1.442 1.00 1.10 H new ATOM 0 HG SER A 6 9.143 -1.107 -3.058 1.00 1.04 H new ATOM 55 N CYS A 7 8.024 -3.014 -0.159 1.00 0.67 N ATOM 56 CA CYS A 7 8.095 -4.440 -0.431 1.00 0.62 C ATOM 57 C CYS A 7 6.679 -4.949 -0.704 1.00 0.72 C ATOM 58 O CYS A 7 5.729 -4.539 -0.038 1.00 0.75 O ATOM 59 CB CYS A 7 8.766 -5.202 0.714 1.00 0.54 C ATOM 60 SG CYS A 7 10.589 -5.059 0.767 1.00 0.67 S ATOM 0 H CYS A 7 7.965 -2.771 0.830 1.00 0.67 H new ATOM 0 HA CYS A 7 8.717 -4.614 -1.309 1.00 0.62 H new ATOM 0 HB2 CYS A 7 8.360 -4.841 1.659 1.00 0.54 H new ATOM 0 HB3 CYS A 7 8.501 -6.256 0.635 1.00 0.54 H new ATOM 63 N ALA A 8 6.581 -5.836 -1.684 1.00 0.91 N ATOM 64 CA ALA A 8 5.296 -6.405 -2.052 1.00 1.18 C ATOM 65 C ALA A 8 4.841 -7.375 -0.960 1.00 1.17 C ATOM 66 O ALA A 8 5.538 -7.567 0.035 1.00 1.64 O ATOM 67 CB ALA A 8 5.410 -7.080 -3.420 1.00 1.48 C ATOM 0 H ALA A 8 7.371 -6.174 -2.234 1.00 0.91 H new ATOM 0 HA ALA A 8 4.540 -5.624 -2.135 1.00 1.18 H new ATOM 0 HB1 ALA A 8 4.446 -7.507 -3.696 1.00 1.48 H new ATOM 0 HB2 ALA A 8 5.708 -6.343 -4.166 1.00 1.48 H new ATOM 0 HB3 ALA A 8 6.158 -7.872 -3.374 1.00 1.48 H new ATOM 70 N THR A 9 3.673 -7.961 -1.182 1.00 2.19 N ATOM 71 CA THR A 9 3.117 -8.906 -0.229 1.00 2.56 C ATOM 72 C THR A 9 3.055 -10.307 -0.841 1.00 3.00 C ATOM 73 O THR A 9 2.514 -11.230 -0.234 1.00 3.55 O ATOM 74 CB THR A 9 1.752 -8.378 0.219 1.00 2.96 C ATOM 75 OG1 THR A 9 2.068 -7.313 1.112 1.00 3.46 O ATOM 76 CG2 THR A 9 0.993 -9.381 1.088 1.00 3.07 C ATOM 0 H THR A 9 3.097 -7.799 -2.008 1.00 2.19 H new ATOM 0 HA THR A 9 3.752 -8.998 0.652 1.00 2.56 H new ATOM 0 HB THR A 9 1.153 -8.131 -0.657 1.00 2.96 H new ATOM 0 HG1 THR A 9 1.240 -6.912 1.449 1.00 3.46 H new ATOM 0 HG21 THR A 9 0.032 -8.957 1.378 1.00 3.07 H new ATOM 0 HG22 THR A 9 0.829 -10.300 0.525 1.00 3.07 H new ATOM 0 HG23 THR A 9 1.576 -9.603 1.982 1.00 3.07 H new ATOM 80 N ASP A 10 3.616 -10.421 -2.036 1.00 2.97 N ATOM 81 CA ASP A 10 3.632 -11.694 -2.737 1.00 3.52 C ATOM 82 C ASP A 10 4.755 -12.567 -2.174 1.00 2.73 C ATOM 83 O ASP A 10 4.642 -13.792 -2.152 1.00 3.63 O ATOM 84 CB ASP A 10 3.890 -11.496 -4.232 1.00 4.27 C ATOM 85 CG ASP A 10 4.909 -10.407 -4.574 1.00 4.01 C ATOM 86 OD1 ASP A 10 5.902 -10.214 -3.856 1.00 3.63 O ATOM 87 OD2 ASP A 10 4.647 -9.732 -5.641 1.00 5.13 O ATOM 0 H ASP A 10 4.063 -9.653 -2.537 1.00 2.97 H new ATOM 0 HA ASP A 10 2.660 -12.168 -2.599 1.00 3.52 H new ATOM 0 HB2 ASP A 10 4.234 -12.440 -4.654 1.00 4.27 H new ATOM 0 HB3 ASP A 10 2.945 -11.255 -4.719 1.00 4.27 H new ATOM 90 N GLY A 11 5.813 -11.903 -1.734 1.00 2.55 N ATOM 91 CA GLY A 11 6.956 -12.603 -1.173 1.00 2.53 C ATOM 92 C GLY A 11 8.134 -12.601 -2.149 1.00 2.00 C ATOM 93 O GLY A 11 9.173 -13.200 -1.876 1.00 2.70 O ATOM 0 H GLY A 11 5.903 -10.887 -1.755 1.00 2.55 H new ATOM 0 HA2 GLY A 11 7.254 -12.129 -0.237 1.00 2.53 H new ATOM 0 HA3 GLY A 11 6.677 -13.630 -0.936 1.00 2.53 H new ATOM 95 N SER A 12 7.933 -11.919 -3.267 1.00 2.10 N ATOM 96 CA SER A 12 8.965 -11.831 -4.286 1.00 2.45 C ATOM 97 C SER A 12 9.922 -10.681 -3.962 1.00 1.83 C ATOM 98 O SER A 12 10.802 -10.358 -4.760 1.00 2.57 O ATOM 99 CB SER A 12 8.354 -11.637 -5.675 1.00 3.59 C ATOM 100 OG SER A 12 6.930 -11.653 -5.638 1.00 4.35 O ATOM 0 H SER A 12 7.070 -11.422 -3.490 1.00 2.10 H new ATOM 0 HA SER A 12 9.521 -12.769 -4.292 1.00 2.45 H new ATOM 0 HB2 SER A 12 8.695 -10.690 -6.092 1.00 3.59 H new ATOM 0 HB3 SER A 12 8.708 -12.424 -6.340 1.00 3.59 H new ATOM 0 HG SER A 12 6.578 -11.085 -6.355 1.00 4.35 H new ATOM 103 N CYS A 13 9.719 -10.096 -2.791 1.00 1.12 N ATOM 104 CA CYS A 13 10.552 -8.990 -2.353 1.00 0.99 C ATOM 105 C CYS A 13 11.973 -9.515 -2.135 1.00 1.13 C ATOM 106 O CYS A 13 12.937 -8.927 -2.622 1.00 1.79 O ATOM 107 CB CYS A 13 9.992 -8.323 -1.095 1.00 1.11 C ATOM 108 SG CYS A 13 10.294 -9.241 0.459 1.00 1.67 S ATOM 0 H CYS A 13 8.989 -10.367 -2.132 1.00 1.12 H new ATOM 0 HA CYS A 13 10.565 -8.216 -3.120 1.00 0.99 H new ATOM 0 HB2 CYS A 13 10.428 -7.328 -1.003 1.00 1.11 H new ATOM 0 HB3 CYS A 13 8.917 -8.190 -1.219 1.00 1.11 H new ATOM 111 N SER A 14 12.056 -10.617 -1.404 1.00 1.71 N ATOM 112 CA SER A 14 13.343 -11.229 -1.117 1.00 2.10 C ATOM 113 C SER A 14 14.386 -10.146 -0.836 1.00 1.70 C ATOM 114 O SER A 14 15.514 -10.226 -1.319 1.00 2.17 O ATOM 115 CB SER A 14 13.800 -12.120 -2.274 1.00 2.84 C ATOM 116 OG SER A 14 13.842 -13.495 -1.904 1.00 4.23 O ATOM 0 H SER A 14 11.254 -11.102 -1.002 1.00 1.71 H new ATOM 0 HA SER A 14 13.234 -11.857 -0.233 1.00 2.10 H new ATOM 0 HB2 SER A 14 13.123 -11.992 -3.119 1.00 2.84 H new ATOM 0 HB3 SER A 14 14.789 -11.804 -2.607 1.00 2.84 H new ATOM 0 HG SER A 14 14.137 -14.031 -2.670 1.00 4.23 H new ATOM 119 N CYS A 15 13.972 -9.157 -0.057 1.00 1.27 N ATOM 120 CA CYS A 15 14.857 -8.059 0.293 1.00 1.26 C ATOM 121 C CYS A 15 16.022 -8.623 1.109 1.00 1.37 C ATOM 122 O CYS A 15 16.305 -9.819 1.050 1.00 2.01 O ATOM 123 CB CYS A 15 14.115 -6.954 1.047 1.00 1.41 C ATOM 124 SG CYS A 15 13.380 -7.471 2.641 1.00 1.79 S ATOM 0 H CYS A 15 13.035 -9.093 0.342 1.00 1.27 H new ATOM 0 HA CYS A 15 15.242 -7.594 -0.615 1.00 1.26 H new ATOM 0 HB2 CYS A 15 14.807 -6.132 1.232 1.00 1.41 H new ATOM 0 HB3 CYS A 15 13.323 -6.566 0.407 1.00 1.41 H new ATOM 127 N ALA A 16 16.667 -7.735 1.851 1.00 2.26 N ATOM 128 CA ALA A 16 17.796 -8.129 2.677 1.00 2.66 C ATOM 129 C ALA A 16 19.012 -8.384 1.784 1.00 2.01 C ATOM 130 O ALA A 16 18.865 -8.734 0.614 1.00 3.10 O ATOM 131 CB ALA A 16 17.416 -9.356 3.509 1.00 3.58 C ATOM 0 H ALA A 16 16.430 -6.744 1.898 1.00 2.26 H new ATOM 0 HA ALA A 16 18.059 -7.332 3.372 1.00 2.66 H new ATOM 0 HB1 ALA A 16 18.263 -9.652 4.129 1.00 3.58 H new ATOM 0 HB2 ALA A 16 16.566 -9.114 4.147 1.00 3.58 H new ATOM 0 HB3 ALA A 16 17.148 -10.177 2.844 1.00 3.58 H new ATOM 134 N GLY A 17 20.186 -8.197 2.370 1.00 1.97 N ATOM 135 CA GLY A 17 21.426 -8.402 1.642 1.00 1.99 C ATOM 136 C GLY A 17 21.632 -7.310 0.591 1.00 2.21 C ATOM 137 O GLY A 17 22.561 -7.383 -0.212 1.00 3.55 O ATOM 0 H GLY A 17 20.304 -7.906 3.340 1.00 1.97 H new ATOM 0 HA2 GLY A 17 22.265 -8.404 2.338 1.00 1.99 H new ATOM 0 HA3 GLY A 17 21.411 -9.379 1.158 1.00 1.99 H new ATOM 139 N SER A 18 20.750 -6.321 0.630 1.00 1.72 N ATOM 140 CA SER A 18 20.823 -5.215 -0.309 1.00 2.13 C ATOM 141 C SER A 18 19.488 -4.470 -0.345 1.00 1.93 C ATOM 142 O SER A 18 18.988 -4.135 -1.418 1.00 2.81 O ATOM 143 CB SER A 18 21.196 -5.706 -1.709 1.00 2.78 C ATOM 144 OG SER A 18 20.953 -4.714 -2.704 1.00 3.26 O ATOM 0 H SER A 18 19.981 -6.263 1.298 1.00 1.72 H new ATOM 0 HA SER A 18 21.603 -4.532 0.027 1.00 2.13 H new ATOM 0 HB2 SER A 18 22.249 -5.987 -1.726 1.00 2.78 H new ATOM 0 HB3 SER A 18 20.623 -6.603 -1.943 1.00 2.78 H new ATOM 0 HG SER A 18 19.994 -4.517 -2.742 1.00 3.26 H new ATOM 147 N CYS A 19 18.947 -4.232 0.841 1.00 1.42 N ATOM 148 CA CYS A 19 17.679 -3.533 0.959 1.00 1.07 C ATOM 149 C CYS A 19 17.968 -2.047 1.179 1.00 0.91 C ATOM 150 O CYS A 19 18.881 -1.692 1.924 1.00 1.64 O ATOM 151 CB CYS A 19 16.812 -4.117 2.076 1.00 1.27 C ATOM 152 SG CYS A 19 15.029 -3.726 1.947 1.00 1.64 S ATOM 0 H CYS A 19 19.364 -4.511 1.729 1.00 1.42 H new ATOM 0 HA CYS A 19 17.105 -3.659 0.041 1.00 1.07 H new ATOM 0 HB2 CYS A 19 16.933 -5.200 2.082 1.00 1.27 H new ATOM 0 HB3 CYS A 19 17.182 -3.750 3.033 1.00 1.27 H new ATOM 155 N LYS A 20 17.174 -1.217 0.518 1.00 0.93 N ATOM 156 CA LYS A 20 17.334 0.222 0.633 1.00 1.28 C ATOM 157 C LYS A 20 16.096 0.816 1.309 1.00 1.27 C ATOM 158 O LYS A 20 15.901 2.031 1.297 1.00 1.87 O ATOM 159 CB LYS A 20 17.642 0.838 -0.733 1.00 1.83 C ATOM 160 CG LYS A 20 17.629 2.366 -0.662 1.00 3.67 C ATOM 161 CD LYS A 20 18.861 2.891 0.077 1.00 5.11 C ATOM 162 CE LYS A 20 20.126 2.161 -0.377 1.00 5.96 C ATOM 163 NZ LYS A 20 20.736 2.851 -1.536 1.00 6.74 N ATOM 0 H LYS A 20 16.418 -1.514 -0.099 1.00 0.93 H new ATOM 0 HA LYS A 20 18.189 0.460 1.265 1.00 1.28 H new ATOM 0 HB2 LYS A 20 18.617 0.495 -1.079 1.00 1.83 H new ATOM 0 HB3 LYS A 20 16.907 0.498 -1.463 1.00 1.83 H new ATOM 0 HG2 LYS A 20 17.601 2.780 -1.670 1.00 3.67 H new ATOM 0 HG3 LYS A 20 16.725 2.702 -0.154 1.00 3.67 H new ATOM 0 HD2 LYS A 20 18.969 3.960 -0.104 1.00 5.11 H new ATOM 0 HD3 LYS A 20 18.728 2.761 1.151 1.00 5.11 H new ATOM 0 HE2 LYS A 20 20.841 2.116 0.444 1.00 5.96 H new ATOM 0 HE3 LYS A 20 19.883 1.133 -0.645 1.00 5.96 H new ATOM 0 HZ1 LYS A 20 21.594 2.342 -1.831 1.00 6.74 H new ATOM 0 HZ2 LYS A 20 20.058 2.872 -2.324 1.00 6.74 H new ATOM 0 HZ3 LYS A 20 20.986 3.824 -1.268 1.00 6.74 H new ATOM 166 N CYS A 21 15.293 -0.068 1.883 1.00 0.83 N ATOM 167 CA CYS A 21 14.080 0.354 2.563 1.00 0.85 C ATOM 168 C CYS A 21 14.478 1.091 3.843 1.00 0.94 C ATOM 169 O CYS A 21 15.353 0.636 4.579 1.00 1.06 O ATOM 170 CB CYS A 21 13.153 -0.829 2.850 1.00 0.85 C ATOM 171 SG CYS A 21 12.169 -1.398 1.416 1.00 0.78 S ATOM 0 H CYS A 21 15.459 -1.074 1.891 1.00 0.83 H new ATOM 0 HA CYS A 21 13.514 1.027 1.919 1.00 0.85 H new ATOM 0 HB2 CYS A 21 13.753 -1.663 3.215 1.00 0.85 H new ATOM 0 HB3 CYS A 21 12.471 -0.551 3.654 1.00 0.85 H new ATOM 174 N LYS A 22 13.818 2.217 4.069 1.00 0.95 N ATOM 175 CA LYS A 22 14.092 3.021 5.248 1.00 1.09 C ATOM 176 C LYS A 22 13.423 2.380 6.465 1.00 1.05 C ATOM 177 O LYS A 22 14.075 2.132 7.478 1.00 1.32 O ATOM 178 CB LYS A 22 13.677 4.475 5.013 1.00 1.21 C ATOM 179 CG LYS A 22 14.584 5.144 3.978 1.00 1.40 C ATOM 180 CD LYS A 22 13.839 6.251 3.229 1.00 2.38 C ATOM 181 CE LYS A 22 14.787 7.027 2.313 1.00 2.77 C ATOM 182 NZ LYS A 22 14.022 7.907 1.401 1.00 3.58 N ATOM 0 H LYS A 22 13.094 2.592 3.456 1.00 0.95 H new ATOM 0 HA LYS A 22 15.163 3.047 5.450 1.00 1.09 H new ATOM 0 HB2 LYS A 22 12.642 4.511 4.672 1.00 1.21 H new ATOM 0 HB3 LYS A 22 13.723 5.026 5.952 1.00 1.21 H new ATOM 0 HG2 LYS A 22 15.461 5.562 4.473 1.00 1.40 H new ATOM 0 HG3 LYS A 22 14.944 4.399 3.269 1.00 1.40 H new ATOM 0 HD2 LYS A 22 13.032 5.816 2.639 1.00 2.38 H new ATOM 0 HD3 LYS A 22 13.379 6.933 3.944 1.00 2.38 H new ATOM 0 HE2 LYS A 22 15.474 7.624 2.913 1.00 2.77 H new ATOM 0 HE3 LYS A 22 15.393 6.331 1.733 1.00 2.77 H new ATOM 0 HZ1 LYS A 22 14.681 8.426 0.786 1.00 3.58 H new ATOM 0 HZ2 LYS A 22 13.384 7.330 0.816 1.00 3.58 H new ATOM 0 HZ3 LYS A 22 13.463 8.583 1.959 1.00 3.58 H new ATOM 185 N GLN A 23 12.129 2.129 6.325 1.00 0.90 N ATOM 186 CA GLN A 23 11.365 1.521 7.401 1.00 1.03 C ATOM 187 C GLN A 23 10.811 0.165 6.958 1.00 1.08 C ATOM 188 O GLN A 23 9.598 -0.019 6.880 1.00 2.12 O ATOM 189 CB GLN A 23 10.239 2.447 7.865 1.00 1.18 C ATOM 190 CG GLN A 23 9.124 2.522 6.820 1.00 2.54 C ATOM 191 CD GLN A 23 7.943 3.347 7.335 1.00 3.18 C ATOM 192 OE1 GLN A 23 7.372 3.076 8.378 1.00 4.00 O ATOM 193 NE2 GLN A 23 7.611 4.366 6.549 1.00 3.75 N ATOM 0 H GLN A 23 11.591 2.336 5.483 1.00 0.90 H new ATOM 0 HA GLN A 23 12.032 1.361 8.248 1.00 1.03 H new ATOM 0 HB2 GLN A 23 9.833 2.086 8.810 1.00 1.18 H new ATOM 0 HB3 GLN A 23 10.637 3.445 8.050 1.00 1.18 H new ATOM 0 HG2 GLN A 23 9.510 2.967 5.903 1.00 2.54 H new ATOM 0 HG3 GLN A 23 8.787 1.516 6.570 1.00 2.54 H new ATOM 0 HE21 GLN A 23 8.131 4.537 5.689 1.00 3.75 H new ATOM 0 HE22 GLN A 23 6.836 4.977 6.806 1.00 3.75 H new ATOM 196 N CYS A 24 11.728 -0.750 6.680 1.00 1.02 N ATOM 197 CA CYS A 24 11.348 -2.084 6.247 1.00 0.89 C ATOM 198 C CYS A 24 11.178 -2.962 7.489 1.00 1.08 C ATOM 199 O CYS A 24 11.929 -2.830 8.454 1.00 1.28 O ATOM 200 CB CYS A 24 12.364 -2.672 5.267 1.00 0.64 C ATOM 201 SG CYS A 24 11.878 -4.273 4.526 1.00 0.61 S ATOM 0 H CYS A 24 12.734 -0.594 6.746 1.00 1.02 H new ATOM 0 HA CYS A 24 10.404 -2.037 5.704 1.00 0.89 H new ATOM 0 HB2 CYS A 24 12.533 -1.953 4.465 1.00 0.64 H new ATOM 0 HB3 CYS A 24 13.315 -2.801 5.785 1.00 0.64 H new ATOM 204 N LYS A 25 10.185 -3.837 7.424 1.00 1.18 N ATOM 205 CA LYS A 25 9.907 -4.736 8.531 1.00 1.45 C ATOM 206 C LYS A 25 9.337 -6.048 7.986 1.00 1.31 C ATOM 207 O LYS A 25 8.179 -6.378 8.240 1.00 1.31 O ATOM 208 CB LYS A 25 9.005 -4.055 9.562 1.00 1.98 C ATOM 209 CG LYS A 25 9.726 -2.883 10.231 1.00 3.29 C ATOM 210 CD LYS A 25 9.173 -2.628 11.635 1.00 3.96 C ATOM 211 CE LYS A 25 7.729 -2.127 11.573 1.00 4.09 C ATOM 212 NZ LYS A 25 6.789 -3.266 11.464 1.00 4.19 N ATOM 0 H LYS A 25 9.563 -3.942 6.622 1.00 1.18 H new ATOM 0 HA LYS A 25 10.827 -4.983 9.061 1.00 1.45 H new ATOM 0 HB2 LYS A 25 8.096 -3.699 9.077 1.00 1.98 H new ATOM 0 HB3 LYS A 25 8.700 -4.778 10.318 1.00 1.98 H new ATOM 0 HG2 LYS A 25 10.794 -3.094 10.290 1.00 3.29 H new ATOM 0 HG3 LYS A 25 9.611 -1.986 9.623 1.00 3.29 H new ATOM 0 HD2 LYS A 25 9.218 -3.547 12.220 1.00 3.96 H new ATOM 0 HD3 LYS A 25 9.795 -1.893 12.147 1.00 3.96 H new ATOM 0 HE2 LYS A 25 7.501 -1.544 12.466 1.00 4.09 H new ATOM 0 HE3 LYS A 25 7.605 -1.462 10.718 1.00 4.09 H new ATOM 0 HZ1 LYS A 25 5.953 -3.084 12.055 1.00 4.19 H new ATOM 0 HZ2 LYS A 25 6.495 -3.379 10.473 1.00 4.19 H new ATOM 0 HZ3 LYS A 25 7.259 -4.136 11.787 1.00 4.19 H new ATOM 215 N CYS A 26 10.175 -6.759 7.248 1.00 1.64 N ATOM 216 CA CYS A 26 9.769 -8.027 6.665 1.00 1.63 C ATOM 217 C CYS A 26 10.251 -9.153 7.582 1.00 1.73 C ATOM 218 O CYS A 26 10.902 -10.092 7.127 1.00 2.40 O ATOM 219 CB CYS A 26 10.295 -8.188 5.238 1.00 1.57 C ATOM 220 SG CYS A 26 9.356 -7.268 3.965 1.00 1.62 S ATOM 0 H CYS A 26 11.134 -6.482 7.040 1.00 1.64 H new ATOM 0 HA CYS A 26 8.682 -8.063 6.587 1.00 1.63 H new ATOM 0 HB2 CYS A 26 11.334 -7.861 5.210 1.00 1.57 H new ATOM 0 HB3 CYS A 26 10.287 -9.247 4.980 1.00 1.57 H new ATOM 223 N THR A 27 9.912 -9.022 8.856 1.00 2.11 N ATOM 224 CA THR A 27 10.302 -10.017 9.840 1.00 2.19 C ATOM 225 C THR A 27 11.826 -10.080 9.960 1.00 2.33 C ATOM 226 O THR A 27 12.400 -9.556 10.913 1.00 3.81 O ATOM 227 CB THR A 27 9.668 -11.351 9.441 1.00 2.34 C ATOM 228 OG1 THR A 27 8.329 -11.009 9.096 1.00 2.99 O ATOM 229 CG2 THR A 27 9.516 -12.305 10.628 1.00 3.08 C ATOM 0 H THR A 27 9.371 -8.242 9.229 1.00 2.11 H new ATOM 0 HA THR A 27 9.940 -9.753 10.834 1.00 2.19 H new ATOM 0 HB THR A 27 10.275 -11.826 8.670 1.00 2.34 H new ATOM 0 HG1 THR A 27 7.845 -11.816 8.823 1.00 2.99 H new ATOM 0 HG21 THR A 27 9.061 -13.236 10.290 1.00 3.08 H new ATOM 0 HG22 THR A 27 10.497 -12.514 11.055 1.00 3.08 H new ATOM 0 HG23 THR A 27 8.881 -11.845 11.385 1.00 3.08 H new ATOM 233 N SER A 28 12.439 -10.726 8.978 1.00 1.59 N ATOM 234 CA SER A 28 13.885 -10.865 8.962 1.00 1.88 C ATOM 235 C SER A 28 14.542 -9.484 8.893 1.00 1.93 C ATOM 236 O SER A 28 15.036 -8.978 9.899 1.00 2.88 O ATOM 237 CB SER A 28 14.342 -11.729 7.785 1.00 2.26 C ATOM 238 OG SER A 28 14.119 -13.116 8.023 1.00 2.82 O ATOM 0 H SER A 28 11.960 -11.159 8.188 1.00 1.59 H new ATOM 0 HA SER A 28 14.192 -11.361 9.883 1.00 1.88 H new ATOM 0 HB2 SER A 28 13.809 -11.425 6.884 1.00 2.26 H new ATOM 0 HB3 SER A 28 15.403 -11.559 7.601 1.00 2.26 H new ATOM 0 HG SER A 28 14.422 -13.634 7.248 1.00 2.82 H new ATOM 241 N CYS A 29 14.527 -8.916 7.697 1.00 1.40 N ATOM 242 CA CYS A 29 15.115 -7.604 7.484 1.00 1.31 C ATOM 243 C CYS A 29 14.196 -6.557 8.117 1.00 1.60 C ATOM 244 O CYS A 29 13.620 -5.727 7.417 1.00 1.80 O ATOM 245 CB CYS A 29 15.357 -7.327 5.999 1.00 1.35 C ATOM 246 SG CYS A 29 15.738 -5.583 5.596 1.00 0.98 S ATOM 0 H CYS A 29 14.117 -9.340 6.865 1.00 1.40 H new ATOM 0 HA CYS A 29 16.095 -7.561 7.959 1.00 1.31 H new ATOM 0 HB2 CYS A 29 16.181 -7.953 5.657 1.00 1.35 H new ATOM 0 HB3 CYS A 29 14.473 -7.630 5.438 1.00 1.35 H new ATOM 249 N LYS A 30 14.088 -6.631 9.436 1.00 2.39 N ATOM 250 CA LYS A 30 13.250 -5.700 10.171 1.00 3.23 C ATOM 251 C LYS A 30 14.092 -4.992 11.235 1.00 4.04 C ATOM 252 O LYS A 30 14.850 -4.079 10.843 1.00 4.87 O ATOM 253 CB LYS A 30 12.021 -6.417 10.736 1.00 3.59 C ATOM 254 CG LYS A 30 11.199 -5.479 11.622 1.00 4.74 C ATOM 255 CD LYS A 30 11.092 -6.024 13.048 1.00 4.84 C ATOM 256 CE LYS A 30 9.655 -5.932 13.564 1.00 6.08 C ATOM 257 NZ LYS A 30 9.638 -5.471 14.970 1.00 6.95 N ATOM 258 OXT LYS A 30 13.958 -5.381 12.415 1.00 4.56 O ATOM 0 H LYS A 30 14.567 -7.321 10.014 1.00 2.39 H new ATOM 0 HA LYS A 30 12.863 -4.929 9.505 1.00 3.23 H new ATOM 0 HB2 LYS A 30 11.402 -6.785 9.918 1.00 3.59 H new ATOM 0 HB3 LYS A 30 12.336 -7.286 11.314 1.00 3.59 H new ATOM 0 HG2 LYS A 30 11.661 -4.492 11.640 1.00 4.74 H new ATOM 0 HG3 LYS A 30 10.201 -5.356 11.200 1.00 4.74 H new ATOM 0 HD2 LYS A 30 11.424 -7.062 13.070 1.00 4.84 H new ATOM 0 HD3 LYS A 30 11.755 -5.463 13.706 1.00 4.84 H new ATOM 0 HE2 LYS A 30 9.082 -5.244 12.942 1.00 6.08 H new ATOM 0 HE3 LYS A 30 9.172 -6.906 13.489 1.00 6.08 H new ATOM 0 HZ1 LYS A 30 8.655 -5.414 15.305 1.00 6.95 H new ATOM 0 HZ2 LYS A 30 10.167 -6.143 15.562 1.00 6.95 H new ATOM 0 HZ3 LYS A 30 10.080 -4.532 15.033 1.00 6.95 H new TER 261 LYS A 30 HETATM 262 CD CD A 102 14.087 -5.165 3.801 1.00 0.60 CD HETATM 263 CD CD A 103 10.947 -7.372 1.999 1.00 1.14 CD HETATM 264 CD CD A 104 10.702 -3.155 2.442 1.00 0.52 CD CONECT 44 264 CONECT 60 263 264 CONECT 108 263 CONECT 124 262 263 CONECT 152 262 CONECT 171 264 CONECT 201 262 264 CONECT 220 263 CONECT 246 262 CONECT 262 124 152 201 246 CONECT 263 60 108 124 220 CONECT 264 44 60 171 201 END