USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 257 hydrogens (0 hets) HEADER ZINC FINGER 21-NOV-96 1SP1 TITLE NMR STRUCTURE OF A ZINC FINGER DOMAIN FROM TRANSCRIPTION TITLE 2 FACTOR SP1F3, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: SP1F3; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: ZINC FINGER DNA BINDING DOMAIN; COMPND 5 SYNONYM: TRANSCRIPTION FACTOR SP1; COMPND 6 ENGINEERED: YES; COMPND 7 OTHER_DETAILS: DOES NOT BIND DNA SPECIFICALLY AS A SINGLE COMPND 8 ZINC FINGER SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 CELLULAR_LOCATION: NUCLEOPLASM KEYWDS ZINC FINGER, TRANSCRIPTION ACTIVATION, SP1 EXPDTA SOLUTION NMR AUTHOR V.A.NARAYAN,R.W.KRIWACKI,J.P.CARADONNA REVDAT 2 24-FEB-09 1SP1 1 VERSN REVDAT 1 21-APR-97 1SP1 0 JRNL AUTH V.A.NARAYAN,R.W.KRIWACKI,J.P.CARADONNA JRNL TITL STRUCTURES OF ZINC FINGER DOMAINS FROM JRNL TITL 2 TRANSCRIPTION FACTOR SP1. INSIGHTS INTO JRNL TITL 3 SEQUENCE-SPECIFIC PROTEIN-DNA RECOGNITION. JRNL REF J.BIOL.CHEM. V. 272 7801 1997 JRNL REFN ISSN 0021-9258 JRNL PMID 9065444 JRNL DOI 10.1074/JBC.272.12.7801 REMARK 1 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: MULTIPLE ROUNDS OF SIMULATED REMARK 3 ANNEALING REFINEMENT PROTOCOL OF X-PLOR REMARK 4 REMARK 4 1SP1 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) : 278 REMARK 210 PH : 5.9 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, COSY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AM500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX, XPLOR REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MEAN STRUCTURE 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 LYS A 2 -163.29 53.18 REMARK 500 ALA A 4 139.84 171.48 REMARK 500 CYS A 5 100.74 -38.31 REMARK 500 PRO A 9 80.18 -65.61 REMARK 500 ASP A 16 -74.30 -73.59 REMARK 500 LYS A 28 -171.56 43.89 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 11 0.32 SIDE_CHAIN REMARK 500 ARG A 14 0.23 SIDE_CHAIN 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 ZN A 30 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 5 SG REMARK 620 2 CYS A 8 SG 109.9 REMARK 620 3 HIS A 21 NE2 111.2 110.7 REMARK 620 4 HIS A 25 NE2 106.9 109.4 108.6 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: S1 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: PROPOSED DNA BINDING RESIDUES. REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 30 DBREF 1SP1 A 1 29 UNP P08047 SP1_HUMAN 595 623 SEQRES 1 A 29 LYS LYS PHE ALA CYS PRO GLU CYS PRO LYS ARG PHE MET SEQRES 2 A 29 ARG SER ASP HIS LEU SER LYS HIS ILE LYS THR HIS GLN SEQRES 3 A 29 ASN LYS LYS HET ZN A 30 1 HETNAM ZN ZINC ION FORMUL 2 ZN ZN 2+ HELIX 1 1 ASP A 16 GLN A 26 1 11 LINK ZN ZN A 30 SG CYS A 5 1555 1555 2.27 LINK ZN ZN A 30 SG CYS A 8 1555 1555 2.25 LINK ZN ZN A 30 NE2 HIS A 21 1555 1555 2.03 LINK ZN ZN A 30 NE2 HIS A 25 1555 1555 2.10 SITE *** S1 2 ARG A 14 HIS A 17 SITE *** AC1 4 CYS A 5 CYS A 8 HIS A 21 HIS A 25 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 NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ 142:sc= 0.0612 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -129:sc= -0.0123 (180deg=-0.191) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0187) USER MOD Single : A 23 LYS NZ :NH3+ -117:sc= -0.0887 (180deg=-0.567) USER MOD Single : A 24 THR OG1 : rot -68:sc= 0.176 USER MOD Single : A 26 GLN : amide:sc= -0.554 K(o=-0.55,f=-5.4!) USER MOD Single : A 27 ASN : amide:sc= -0.0234 K(o=-0.023,f=-4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.796 5.455 -3.846 1.00 3.73 N ATOM 2 CA LYS A 1 11.600 4.367 -4.471 1.00 3.24 C ATOM 3 C LYS A 1 10.991 3.011 -4.112 1.00 2.50 C ATOM 4 O LYS A 1 10.218 2.893 -3.182 1.00 2.93 O ATOM 5 CB LYS A 1 13.038 4.434 -3.954 1.00 4.01 C ATOM 6 CG LYS A 1 13.947 5.007 -5.043 1.00 4.89 C ATOM 7 CD LYS A 1 14.495 6.362 -4.591 1.00 5.64 C ATOM 8 CE LYS A 1 14.635 7.287 -5.802 1.00 6.34 C ATOM 9 NZ LYS A 1 16.078 7.442 -6.144 1.00 7.07 N ATOM 0 H1 LYS A 1 11.431 6.209 -3.515 1.00 3.73 H new ATOM 0 H2 LYS A 1 10.133 5.843 -4.547 1.00 3.73 H new ATOM 0 H3 LYS A 1 10.263 5.073 -3.039 1.00 3.73 H new ATOM 0 HA LYS A 1 11.597 4.490 -5.554 1.00 3.24 H new ATOM 0 HB2 LYS A 1 13.086 5.057 -3.061 1.00 4.01 H new ATOM 0 HB3 LYS A 1 13.379 3.439 -3.667 1.00 4.01 H new ATOM 0 HG2 LYS A 1 14.769 4.320 -5.244 1.00 4.89 H new ATOM 0 HG3 LYS A 1 13.391 5.120 -5.973 1.00 4.89 H new ATOM 0 HD2 LYS A 1 13.827 6.809 -3.854 1.00 5.64 H new ATOM 0 HD3 LYS A 1 15.463 6.231 -4.106 1.00 5.64 H new ATOM 0 HE2 LYS A 1 14.091 6.876 -6.652 1.00 6.34 H new ATOM 0 HE3 LYS A 1 14.196 8.260 -5.583 1.00 6.34 H new ATOM 0 HZ1 LYS A 1 16.174 8.071 -6.967 1.00 7.07 H new ATOM 0 HZ2 LYS A 1 16.585 7.852 -5.334 1.00 7.07 H new ATOM 0 HZ3 LYS A 1 16.483 6.511 -6.370 1.00 7.07 H new ATOM 25 N LYS A 2 11.333 1.984 -4.843 1.00 1.97 N ATOM 26 CA LYS A 2 10.772 0.637 -4.542 1.00 1.60 C ATOM 27 C LYS A 2 9.245 0.721 -4.490 1.00 1.31 C ATOM 28 O LYS A 2 8.650 1.669 -4.962 1.00 1.87 O ATOM 29 CB LYS A 2 11.302 0.156 -3.190 1.00 2.05 C ATOM 30 CG LYS A 2 12.822 0.322 -3.149 1.00 2.63 C ATOM 31 CD LYS A 2 13.386 -0.443 -1.951 1.00 3.34 C ATOM 32 CE LYS A 2 14.067 -1.724 -2.436 1.00 4.08 C ATOM 33 NZ LYS A 2 14.460 -2.553 -1.262 1.00 4.73 N ATOM 0 H LYS A 2 11.976 2.020 -5.634 1.00 1.97 H new ATOM 0 HA LYS A 2 11.071 -0.064 -5.321 1.00 1.60 H new ATOM 0 HB2 LYS A 2 10.841 0.726 -2.383 1.00 2.05 H new ATOM 0 HB3 LYS A 2 11.035 -0.889 -3.034 1.00 2.05 H new ATOM 0 HG2 LYS A 2 13.264 -0.051 -4.073 1.00 2.63 H new ATOM 0 HG3 LYS A 2 13.081 1.378 -3.075 1.00 2.63 H new ATOM 0 HD2 LYS A 2 14.101 0.180 -1.413 1.00 3.34 H new ATOM 0 HD3 LYS A 2 12.586 -0.687 -1.252 1.00 3.34 H new ATOM 0 HE2 LYS A 2 13.392 -2.286 -3.081 1.00 4.08 H new ATOM 0 HE3 LYS A 2 14.946 -1.478 -3.032 1.00 4.08 H new ATOM 0 HZ1 LYS A 2 14.923 -3.424 -1.591 1.00 4.73 H new ATOM 0 HZ2 LYS A 2 15.119 -2.016 -0.663 1.00 4.73 H new ATOM 0 HZ3 LYS A 2 13.613 -2.798 -0.711 1.00 4.73 H new ATOM 47 N PHE A 3 8.606 -0.263 -3.920 1.00 1.28 N ATOM 48 CA PHE A 3 7.118 -0.236 -3.840 1.00 1.10 C ATOM 49 C PHE A 3 6.691 0.329 -2.484 1.00 0.97 C ATOM 50 O PHE A 3 7.381 0.185 -1.494 1.00 1.45 O ATOM 51 CB PHE A 3 6.567 -1.655 -3.998 1.00 1.24 C ATOM 52 CG PHE A 3 7.439 -2.626 -3.240 1.00 1.11 C ATOM 53 CD1 PHE A 3 7.482 -2.585 -1.841 1.00 1.85 C ATOM 54 CD2 PHE A 3 8.205 -3.568 -3.937 1.00 1.63 C ATOM 55 CE1 PHE A 3 8.292 -3.486 -1.139 1.00 2.30 C ATOM 56 CE2 PHE A 3 9.014 -4.470 -3.235 1.00 2.12 C ATOM 57 CZ PHE A 3 9.058 -4.429 -1.836 1.00 2.22 C ATOM 0 H PHE A 3 9.049 -1.084 -3.507 1.00 1.28 H new ATOM 0 HA PHE A 3 6.725 0.394 -4.638 1.00 1.10 H new ATOM 0 HB2 PHE A 3 5.544 -1.702 -3.625 1.00 1.24 H new ATOM 0 HB3 PHE A 3 6.534 -1.928 -5.053 1.00 1.24 H new ATOM 0 HD1 PHE A 3 6.891 -1.859 -1.304 1.00 1.85 H new ATOM 0 HD2 PHE A 3 8.172 -3.599 -5.016 1.00 1.63 H new ATOM 0 HE1 PHE A 3 8.326 -3.454 -0.060 1.00 2.30 H new ATOM 0 HE2 PHE A 3 9.604 -5.197 -3.773 1.00 2.12 H new ATOM 0 HZ PHE A 3 9.682 -5.124 -1.295 1.00 2.22 H new ATOM 67 N ALA A 4 5.557 0.973 -2.432 1.00 0.85 N ATOM 68 CA ALA A 4 5.083 1.551 -1.143 1.00 0.69 C ATOM 69 C ALA A 4 3.853 2.423 -1.402 1.00 0.68 C ATOM 70 O ALA A 4 3.790 3.140 -2.380 1.00 0.82 O ATOM 71 CB ALA A 4 6.194 2.404 -0.528 1.00 0.79 C ATOM 0 H ALA A 4 4.937 1.124 -3.228 1.00 0.85 H new ATOM 0 HA ALA A 4 4.822 0.747 -0.455 1.00 0.69 H new ATOM 0 HB1 ALA A 4 5.848 2.827 0.415 1.00 0.79 H new ATOM 0 HB2 ALA A 4 7.071 1.783 -0.347 1.00 0.79 H new ATOM 0 HB3 ALA A 4 6.455 3.210 -1.213 1.00 0.79 H new ATOM 77 N CYS A 5 2.875 2.361 -0.536 1.00 0.59 N ATOM 78 CA CYS A 5 1.643 3.178 -0.728 1.00 0.69 C ATOM 79 C CYS A 5 1.994 4.559 -1.283 1.00 0.82 C ATOM 80 O CYS A 5 2.392 5.435 -0.541 1.00 0.82 O ATOM 81 CB CYS A 5 0.941 3.364 0.616 1.00 0.66 C ATOM 82 SG CYS A 5 -0.717 4.025 0.340 1.00 0.89 S ATOM 0 H CYS A 5 2.878 1.776 0.300 1.00 0.59 H new ATOM 0 HA CYS A 5 0.993 2.658 -1.432 1.00 0.69 H new ATOM 0 HB2 CYS A 5 0.882 2.412 1.143 1.00 0.66 H new ATOM 0 HB3 CYS A 5 1.515 4.042 1.248 1.00 0.66 H new ATOM 87 N PRO A 6 1.812 4.726 -2.568 1.00 0.97 N ATOM 88 CA PRO A 6 2.080 6.014 -3.222 1.00 1.13 C ATOM 89 C PRO A 6 1.144 7.072 -2.633 1.00 1.18 C ATOM 90 O PRO A 6 1.322 8.258 -2.826 1.00 1.28 O ATOM 91 CB PRO A 6 1.769 5.775 -4.706 1.00 1.29 C ATOM 92 CG PRO A 6 1.306 4.303 -4.858 1.00 1.21 C ATOM 93 CD PRO A 6 1.331 3.659 -3.463 1.00 1.01 C ATOM 0 HA PRO A 6 3.103 6.364 -3.082 1.00 1.13 H new ATOM 0 HB2 PRO A 6 0.992 6.458 -5.049 1.00 1.29 H new ATOM 0 HB3 PRO A 6 2.652 5.964 -5.317 1.00 1.29 H new ATOM 0 HG2 PRO A 6 0.303 4.259 -5.281 1.00 1.21 H new ATOM 0 HG3 PRO A 6 1.963 3.764 -5.540 1.00 1.21 H new ATOM 0 HD2 PRO A 6 0.340 3.312 -3.169 1.00 1.01 H new ATOM 0 HD3 PRO A 6 1.992 2.793 -3.438 1.00 1.01 H new ATOM 101 N GLU A 7 0.142 6.639 -1.910 1.00 1.12 N ATOM 102 CA GLU A 7 -0.817 7.599 -1.300 1.00 1.20 C ATOM 103 C GLU A 7 -0.202 8.218 -0.046 1.00 1.09 C ATOM 104 O GLU A 7 -0.213 9.420 0.127 1.00 1.19 O ATOM 105 CB GLU A 7 -2.105 6.862 -0.927 1.00 1.24 C ATOM 106 CG GLU A 7 -2.489 5.905 -2.056 1.00 1.78 C ATOM 107 CD GLU A 7 -4.006 5.933 -2.255 1.00 2.00 C ATOM 108 OE1 GLU A 7 -4.579 7.003 -2.134 1.00 2.41 O ATOM 109 OE2 GLU A 7 -4.567 4.885 -2.527 1.00 2.43 O ATOM 0 H GLU A 7 -0.051 5.656 -1.717 1.00 1.12 H new ATOM 0 HA GLU A 7 -1.042 8.389 -2.017 1.00 1.20 H new ATOM 0 HB2 GLU A 7 -1.964 6.308 0.001 1.00 1.24 H new ATOM 0 HB3 GLU A 7 -2.909 7.577 -0.753 1.00 1.24 H new ATOM 0 HG2 GLU A 7 -1.985 6.193 -2.979 1.00 1.78 H new ATOM 0 HG3 GLU A 7 -2.162 4.893 -1.817 1.00 1.78 H new ATOM 116 N CYS A 8 0.331 7.416 0.835 1.00 0.93 N ATOM 117 CA CYS A 8 0.936 7.993 2.072 1.00 0.86 C ATOM 118 C CYS A 8 2.437 7.674 2.116 1.00 0.78 C ATOM 119 O CYS A 8 2.849 6.600 1.729 1.00 0.72 O ATOM 120 CB CYS A 8 0.244 7.407 3.305 1.00 0.83 C ATOM 121 SG CYS A 8 0.580 5.634 3.405 1.00 0.71 S ATOM 0 H CYS A 8 0.375 6.400 0.756 1.00 0.93 H new ATOM 0 HA CYS A 8 0.803 9.075 2.066 1.00 0.86 H new ATOM 0 HB2 CYS A 8 0.601 7.906 4.206 1.00 0.83 H new ATOM 0 HB3 CYS A 8 -0.831 7.581 3.248 1.00 0.83 H new ATOM 126 N PRO A 9 3.210 8.629 2.582 1.00 0.86 N ATOM 127 CA PRO A 9 4.676 8.482 2.682 1.00 0.90 C ATOM 128 C PRO A 9 5.041 7.396 3.704 1.00 0.83 C ATOM 129 O PRO A 9 5.385 7.693 4.831 1.00 0.91 O ATOM 130 CB PRO A 9 5.173 9.849 3.173 1.00 1.07 C ATOM 131 CG PRO A 9 3.931 10.735 3.442 1.00 1.08 C ATOM 132 CD PRO A 9 2.686 9.928 3.043 1.00 0.97 C ATOM 0 HA PRO A 9 5.123 8.189 1.732 1.00 0.90 H new ATOM 0 HB2 PRO A 9 5.766 9.737 4.081 1.00 1.07 H new ATOM 0 HB3 PRO A 9 5.818 10.312 2.426 1.00 1.07 H new ATOM 0 HG2 PRO A 9 3.883 11.017 4.494 1.00 1.08 H new ATOM 0 HG3 PRO A 9 3.988 11.659 2.867 1.00 1.08 H new ATOM 0 HD2 PRO A 9 2.008 9.804 3.887 1.00 0.97 H new ATOM 0 HD3 PRO A 9 2.125 10.430 2.255 1.00 0.97 H new ATOM 140 N LYS A 10 4.976 6.143 3.331 1.00 0.75 N ATOM 141 CA LYS A 10 5.327 5.068 4.296 1.00 0.77 C ATOM 142 C LYS A 10 6.422 4.188 3.696 1.00 0.88 C ATOM 143 O LYS A 10 6.999 4.502 2.674 1.00 1.17 O ATOM 144 CB LYS A 10 4.089 4.217 4.587 1.00 0.75 C ATOM 145 CG LYS A 10 3.475 4.651 5.920 1.00 1.01 C ATOM 146 CD LYS A 10 3.953 3.717 7.033 1.00 1.11 C ATOM 147 CE LYS A 10 5.330 4.168 7.524 1.00 1.65 C ATOM 148 NZ LYS A 10 5.484 3.820 8.965 1.00 2.32 N ATOM 0 H LYS A 10 4.696 5.823 2.404 1.00 0.75 H new ATOM 0 HA LYS A 10 5.685 5.514 5.224 1.00 0.77 H new ATOM 0 HB2 LYS A 10 3.360 4.330 3.785 1.00 0.75 H new ATOM 0 HB3 LYS A 10 4.360 3.162 4.625 1.00 0.75 H new ATOM 0 HG2 LYS A 10 3.760 5.678 6.146 1.00 1.01 H new ATOM 0 HG3 LYS A 10 2.387 4.629 5.855 1.00 1.01 H new ATOM 0 HD2 LYS A 10 3.241 3.724 7.858 1.00 1.11 H new ATOM 0 HD3 LYS A 10 4.004 2.692 6.665 1.00 1.11 H new ATOM 0 HE2 LYS A 10 6.112 3.687 6.937 1.00 1.65 H new ATOM 0 HE3 LYS A 10 5.443 5.243 7.385 1.00 1.65 H new ATOM 0 HZ1 LYS A 10 6.420 4.127 9.298 1.00 2.32 H new ATOM 0 HZ2 LYS A 10 4.745 4.299 9.519 1.00 2.32 H new ATOM 0 HZ3 LYS A 10 5.394 2.791 9.085 1.00 2.32 H new ATOM 162 N ARG A 11 6.711 3.088 4.326 1.00 0.94 N ATOM 163 CA ARG A 11 7.769 2.179 3.801 1.00 1.06 C ATOM 164 C ARG A 11 7.351 0.727 4.035 1.00 1.09 C ATOM 165 O ARG A 11 6.816 0.384 5.071 1.00 1.63 O ATOM 166 CB ARG A 11 9.087 2.454 4.529 1.00 1.26 C ATOM 167 CG ARG A 11 9.519 3.901 4.280 1.00 1.86 C ATOM 168 CD ARG A 11 10.796 4.195 5.071 1.00 2.20 C ATOM 169 NE ARG A 11 10.445 4.642 6.452 1.00 2.97 N ATOM 170 CZ ARG A 11 9.406 5.407 6.652 1.00 3.50 C ATOM 171 NH1 ARG A 11 9.526 6.704 6.570 1.00 4.03 N ATOM 172 NH2 ARG A 11 8.249 4.876 6.938 1.00 4.04 N ATOM 0 H ARG A 11 6.260 2.776 5.186 1.00 0.94 H new ATOM 0 HA ARG A 11 7.902 2.353 2.733 1.00 1.06 H new ATOM 0 HB2 ARG A 11 8.967 2.279 5.598 1.00 1.26 H new ATOM 0 HB3 ARG A 11 9.858 1.768 4.178 1.00 1.26 H new ATOM 0 HG2 ARG A 11 9.692 4.062 3.216 1.00 1.86 H new ATOM 0 HG3 ARG A 11 8.726 4.586 4.581 1.00 1.86 H new ATOM 0 HD2 ARG A 11 11.420 3.303 5.116 1.00 2.20 H new ATOM 0 HD3 ARG A 11 11.378 4.966 4.566 1.00 2.20 H new ATOM 0 HE ARG A 11 11.019 4.348 7.242 1.00 2.97 H new ATOM 0 HH11 ARG A 11 10.431 7.120 6.350 1.00 4.03 H new ATOM 0 HH12 ARG A 11 8.715 7.302 6.726 1.00 4.03 H new ATOM 0 HH21 ARG A 11 8.156 3.863 7.006 1.00 4.04 H new ATOM 0 HH22 ARG A 11 7.438 5.474 7.094 1.00 4.04 H new ATOM 186 N PHE A 12 7.589 -0.132 3.081 1.00 0.85 N ATOM 187 CA PHE A 12 7.202 -1.560 3.255 1.00 0.90 C ATOM 188 C PHE A 12 8.266 -2.461 2.624 1.00 1.12 C ATOM 189 O PHE A 12 9.191 -1.995 1.990 1.00 1.93 O ATOM 190 CB PHE A 12 5.855 -1.809 2.576 1.00 0.86 C ATOM 191 CG PHE A 12 4.809 -0.903 3.180 1.00 0.69 C ATOM 192 CD1 PHE A 12 4.696 0.423 2.744 1.00 1.30 C ATOM 193 CD2 PHE A 12 3.951 -1.388 4.175 1.00 1.46 C ATOM 194 CE1 PHE A 12 3.726 1.263 3.302 1.00 1.26 C ATOM 195 CE2 PHE A 12 2.981 -0.547 4.733 1.00 1.53 C ATOM 196 CZ PHE A 12 2.868 0.778 4.297 1.00 0.78 C ATOM 0 H PHE A 12 8.034 0.093 2.191 1.00 0.85 H new ATOM 0 HA PHE A 12 7.121 -1.786 4.318 1.00 0.90 H new ATOM 0 HB2 PHE A 12 5.936 -1.624 1.505 1.00 0.86 H new ATOM 0 HB3 PHE A 12 5.562 -2.852 2.698 1.00 0.86 H new ATOM 0 HD1 PHE A 12 5.358 0.797 1.977 1.00 1.30 H new ATOM 0 HD2 PHE A 12 4.038 -2.411 4.512 1.00 1.46 H new ATOM 0 HE1 PHE A 12 3.639 2.285 2.965 1.00 1.26 H new ATOM 0 HE2 PHE A 12 2.319 -0.921 5.500 1.00 1.53 H new ATOM 0 HZ PHE A 12 2.119 1.426 4.728 1.00 0.78 H new ATOM 206 N MET A 13 8.137 -3.748 2.792 1.00 1.11 N ATOM 207 CA MET A 13 9.136 -4.683 2.202 1.00 1.25 C ATOM 208 C MET A 13 8.406 -5.844 1.526 1.00 1.21 C ATOM 209 O MET A 13 8.793 -6.989 1.648 1.00 1.63 O ATOM 210 CB MET A 13 10.044 -5.224 3.309 1.00 1.50 C ATOM 211 CG MET A 13 10.944 -4.101 3.827 1.00 1.60 C ATOM 212 SD MET A 13 12.078 -4.763 5.073 1.00 2.46 S ATOM 213 CE MET A 13 13.289 -5.466 3.927 1.00 3.02 C ATOM 0 H MET A 13 7.382 -4.193 3.313 1.00 1.11 H new ATOM 0 HA MET A 13 9.740 -4.154 1.465 1.00 1.25 H new ATOM 0 HB2 MET A 13 9.442 -5.626 4.124 1.00 1.50 H new ATOM 0 HB3 MET A 13 10.652 -6.044 2.927 1.00 1.50 H new ATOM 0 HG2 MET A 13 11.507 -3.663 3.003 1.00 1.60 H new ATOM 0 HG3 MET A 13 10.338 -3.304 4.258 1.00 1.60 H new ATOM 0 HE1 MET A 13 13.484 -6.504 4.196 1.00 3.02 H new ATOM 0 HE2 MET A 13 12.897 -5.422 2.911 1.00 3.02 H new ATOM 0 HE3 MET A 13 14.216 -4.896 3.983 1.00 3.02 H new ATOM 223 N ARG A 14 7.350 -5.559 0.815 1.00 1.16 N ATOM 224 CA ARG A 14 6.594 -6.646 0.133 1.00 1.09 C ATOM 225 C ARG A 14 5.475 -6.034 -0.713 1.00 0.86 C ATOM 226 O ARG A 14 5.196 -4.854 -0.630 1.00 1.03 O ATOM 227 CB ARG A 14 5.988 -7.581 1.182 1.00 1.22 C ATOM 228 CG ARG A 14 6.147 -9.033 0.726 1.00 1.64 C ATOM 229 CD ARG A 14 6.170 -9.953 1.948 1.00 2.13 C ATOM 230 NE ARG A 14 6.923 -11.200 1.624 1.00 2.57 N ATOM 231 CZ ARG A 14 6.829 -11.731 0.435 1.00 3.18 C ATOM 232 NH1 ARG A 14 5.657 -11.904 -0.112 1.00 3.58 N ATOM 233 NH2 ARG A 14 7.908 -12.089 -0.207 1.00 3.91 N ATOM 0 H ARG A 14 6.978 -4.619 0.677 1.00 1.16 H new ATOM 0 HA ARG A 14 7.269 -7.211 -0.510 1.00 1.09 H new ATOM 0 HB2 ARG A 14 6.481 -7.435 2.143 1.00 1.22 H new ATOM 0 HB3 ARG A 14 4.933 -7.348 1.326 1.00 1.22 H new ATOM 0 HG2 ARG A 14 5.326 -9.310 0.065 1.00 1.64 H new ATOM 0 HG3 ARG A 14 7.068 -9.147 0.155 1.00 1.64 H new ATOM 0 HD2 ARG A 14 6.637 -9.443 2.791 1.00 2.13 H new ATOM 0 HD3 ARG A 14 5.152 -10.199 2.249 1.00 2.13 H new ATOM 0 HE ARG A 14 7.512 -11.638 2.332 1.00 2.57 H new ATOM 0 HH11 ARG A 14 4.814 -11.624 0.389 1.00 3.58 H new ATOM 0 HH12 ARG A 14 5.584 -12.319 -1.041 1.00 3.58 H new ATOM 0 HH21 ARG A 14 8.824 -11.954 0.220 1.00 3.91 H new ATOM 0 HH22 ARG A 14 7.835 -12.504 -1.136 1.00 3.91 H new ATOM 247 N SER A 15 4.831 -6.825 -1.526 1.00 0.72 N ATOM 248 CA SER A 15 3.731 -6.285 -2.375 1.00 0.70 C ATOM 249 C SER A 15 2.387 -6.800 -1.857 1.00 0.61 C ATOM 250 O SER A 15 1.354 -6.203 -2.084 1.00 0.71 O ATOM 251 CB SER A 15 3.931 -6.744 -3.819 1.00 0.94 C ATOM 252 OG SER A 15 3.632 -8.130 -3.917 1.00 1.38 O ATOM 0 H SER A 15 5.018 -7.821 -1.639 1.00 0.72 H new ATOM 0 HA SER A 15 3.742 -5.196 -2.335 1.00 0.70 H new ATOM 0 HB2 SER A 15 3.286 -6.173 -4.487 1.00 0.94 H new ATOM 0 HB3 SER A 15 4.958 -6.559 -4.133 1.00 0.94 H new ATOM 0 HG SER A 15 3.758 -8.427 -4.842 1.00 1.38 H new ATOM 258 N ASP A 16 2.392 -7.906 -1.164 1.00 0.58 N ATOM 259 CA ASP A 16 1.114 -8.456 -0.633 1.00 0.67 C ATOM 260 C ASP A 16 0.645 -7.601 0.546 1.00 0.69 C ATOM 261 O ASP A 16 -0.284 -6.827 0.432 1.00 0.79 O ATOM 262 CB ASP A 16 1.333 -9.897 -0.166 1.00 0.78 C ATOM 263 CG ASP A 16 1.549 -10.800 -1.381 1.00 1.48 C ATOM 264 OD1 ASP A 16 2.592 -10.684 -2.004 1.00 2.17 O ATOM 265 OD2 ASP A 16 0.668 -11.593 -1.669 1.00 2.12 O ATOM 0 H ASP A 16 3.225 -8.451 -0.943 1.00 0.58 H new ATOM 0 HA ASP A 16 0.357 -8.441 -1.417 1.00 0.67 H new ATOM 0 HB2 ASP A 16 2.197 -9.948 0.497 1.00 0.78 H new ATOM 0 HB3 ASP A 16 0.471 -10.240 0.407 1.00 0.78 H new ATOM 270 N HIS A 17 1.282 -7.731 1.678 1.00 0.73 N ATOM 271 CA HIS A 17 0.872 -6.922 2.860 1.00 0.84 C ATOM 272 C HIS A 17 0.874 -5.439 2.486 1.00 0.74 C ATOM 273 O HIS A 17 0.126 -4.650 3.028 1.00 0.87 O ATOM 274 CB HIS A 17 1.857 -7.160 4.008 1.00 0.98 C ATOM 275 CG HIS A 17 1.110 -7.639 5.222 1.00 1.47 C ATOM 276 ND1 HIS A 17 0.115 -6.884 5.825 1.00 2.16 N ATOM 277 CD2 HIS A 17 1.202 -8.794 5.959 1.00 2.26 C ATOM 278 CE1 HIS A 17 -0.347 -7.587 6.875 1.00 2.81 C ATOM 279 NE2 HIS A 17 0.281 -8.759 7.002 1.00 2.86 N ATOM 0 H HIS A 17 2.068 -8.362 1.835 1.00 0.73 H new ATOM 0 HA HIS A 17 -0.129 -7.217 3.174 1.00 0.84 H new ATOM 0 HB2 HIS A 17 2.603 -7.898 3.713 1.00 0.98 H new ATOM 0 HB3 HIS A 17 2.393 -6.239 4.238 1.00 0.98 H new ATOM 0 HD2 HIS A 17 1.885 -9.606 5.760 1.00 2.26 H new ATOM 0 HE1 HIS A 17 -1.131 -7.245 7.535 1.00 2.81 H new ATOM 0 HE2 HIS A 17 0.120 -9.475 7.711 1.00 2.86 H new ATOM 287 N LEU A 18 1.710 -5.054 1.561 1.00 0.56 N ATOM 288 CA LEU A 18 1.762 -3.622 1.149 1.00 0.53 C ATOM 289 C LEU A 18 0.483 -3.268 0.385 1.00 0.64 C ATOM 290 O LEU A 18 -0.084 -2.209 0.563 1.00 0.74 O ATOM 291 CB LEU A 18 2.987 -3.400 0.253 1.00 0.48 C ATOM 292 CG LEU A 18 2.837 -2.095 -0.535 1.00 0.56 C ATOM 293 CD1 LEU A 18 2.353 -0.981 0.396 1.00 1.39 C ATOM 294 CD2 LEU A 18 4.191 -1.703 -1.131 1.00 1.28 C ATOM 0 H LEU A 18 2.360 -5.670 1.072 1.00 0.56 H new ATOM 0 HA LEU A 18 1.840 -2.984 2.029 1.00 0.53 H new ATOM 0 HB2 LEU A 18 3.890 -3.364 0.862 1.00 0.48 H new ATOM 0 HB3 LEU A 18 3.100 -4.238 -0.435 1.00 0.48 H new ATOM 0 HG LEU A 18 2.110 -2.239 -1.335 1.00 0.56 H new ATOM 0 HD11 LEU A 18 2.248 -0.055 -0.169 1.00 1.39 H new ATOM 0 HD12 LEU A 18 1.389 -1.257 0.823 1.00 1.39 H new ATOM 0 HD13 LEU A 18 3.077 -0.837 1.198 1.00 1.39 H new ATOM 0 HD21 LEU A 18 4.086 -0.774 -1.692 1.00 1.28 H new ATOM 0 HD22 LEU A 18 4.915 -1.562 -0.328 1.00 1.28 H new ATOM 0 HD23 LEU A 18 4.537 -2.493 -1.798 1.00 1.28 H new ATOM 306 N SER A 19 0.024 -4.145 -0.464 1.00 0.75 N ATOM 307 CA SER A 19 -1.216 -3.854 -1.236 1.00 0.94 C ATOM 308 C SER A 19 -2.415 -3.812 -0.285 1.00 1.06 C ATOM 309 O SER A 19 -3.168 -2.859 -0.262 1.00 1.21 O ATOM 310 CB SER A 19 -1.433 -4.948 -2.281 1.00 1.03 C ATOM 311 OG SER A 19 -2.547 -4.605 -3.095 1.00 1.61 O ATOM 0 H SER A 19 0.454 -5.050 -0.656 1.00 0.75 H new ATOM 0 HA SER A 19 -1.115 -2.889 -1.733 1.00 0.94 H new ATOM 0 HB2 SER A 19 -0.540 -5.062 -2.896 1.00 1.03 H new ATOM 0 HB3 SER A 19 -1.607 -5.906 -1.791 1.00 1.03 H new ATOM 0 HG SER A 19 -2.688 -5.304 -3.767 1.00 1.61 H new ATOM 317 N LYS A 20 -2.599 -4.838 0.501 1.00 1.05 N ATOM 318 CA LYS A 20 -3.749 -4.855 1.448 1.00 1.23 C ATOM 319 C LYS A 20 -3.831 -3.509 2.172 1.00 1.19 C ATOM 320 O LYS A 20 -4.899 -2.965 2.372 1.00 1.38 O ATOM 321 CB LYS A 20 -3.550 -5.975 2.472 1.00 1.28 C ATOM 322 CG LYS A 20 -4.608 -7.059 2.258 1.00 1.75 C ATOM 323 CD LYS A 20 -4.247 -8.296 3.082 1.00 2.02 C ATOM 324 CE LYS A 20 -4.324 -9.541 2.197 1.00 2.70 C ATOM 325 NZ LYS A 20 -5.744 -9.796 1.820 1.00 3.23 N ATOM 0 H LYS A 20 -2.002 -5.665 0.528 1.00 1.05 H new ATOM 0 HA LYS A 20 -4.673 -5.028 0.896 1.00 1.23 H new ATOM 0 HB2 LYS A 20 -2.552 -6.401 2.370 1.00 1.28 H new ATOM 0 HB3 LYS A 20 -3.624 -5.575 3.483 1.00 1.28 H new ATOM 0 HG2 LYS A 20 -5.589 -6.687 2.552 1.00 1.75 H new ATOM 0 HG3 LYS A 20 -4.669 -7.318 1.201 1.00 1.75 H new ATOM 0 HD2 LYS A 20 -3.243 -8.191 3.493 1.00 2.02 H new ATOM 0 HD3 LYS A 20 -4.929 -8.395 3.927 1.00 2.02 H new ATOM 0 HE2 LYS A 20 -3.718 -9.402 1.302 1.00 2.70 H new ATOM 0 HE3 LYS A 20 -3.917 -10.402 2.726 1.00 2.70 H new ATOM 0 HZ1 LYS A 20 -5.815 -10.713 1.334 1.00 3.23 H new ATOM 0 HZ2 LYS A 20 -6.333 -9.812 2.677 1.00 3.23 H new ATOM 0 HZ3 LYS A 20 -6.076 -9.042 1.186 1.00 3.23 H new ATOM 339 N HIS A 21 -2.711 -2.968 2.566 1.00 1.01 N ATOM 340 CA HIS A 21 -2.724 -1.658 3.275 1.00 0.98 C ATOM 341 C HIS A 21 -3.352 -0.594 2.366 1.00 1.04 C ATOM 342 O HIS A 21 -4.267 0.106 2.753 1.00 1.15 O ATOM 343 CB HIS A 21 -1.282 -1.257 3.633 1.00 0.81 C ATOM 344 CG HIS A 21 -1.186 0.240 3.788 1.00 0.79 C ATOM 345 ND1 HIS A 21 -1.499 0.883 4.975 1.00 0.88 N ATOM 346 CD2 HIS A 21 -0.849 1.232 2.900 1.00 0.77 C ATOM 347 CE1 HIS A 21 -1.350 2.204 4.770 1.00 0.88 C ATOM 348 NE2 HIS A 21 -0.958 2.471 3.521 1.00 0.82 N ATOM 0 H HIS A 21 -1.787 -3.377 2.427 1.00 1.01 H new ATOM 0 HA HIS A 21 -3.311 -1.740 4.190 1.00 0.98 H new ATOM 0 HB2 HIS A 21 -0.979 -1.747 4.558 1.00 0.81 H new ATOM 0 HB3 HIS A 21 -0.598 -1.595 2.854 1.00 0.81 H new ATOM 0 HD1 HIS A 21 -1.789 0.436 5.845 1.00 0.88 H new ATOM 0 HD2 HIS A 21 -0.546 1.074 1.876 1.00 0.77 H new ATOM 0 HE1 HIS A 21 -1.526 2.957 5.524 1.00 0.88 H new ATOM 356 N ILE A 22 -2.856 -0.460 1.168 1.00 0.99 N ATOM 357 CA ILE A 22 -3.413 0.566 0.242 1.00 1.09 C ATOM 358 C ILE A 22 -4.887 0.264 -0.039 1.00 1.29 C ATOM 359 O ILE A 22 -5.626 1.112 -0.498 1.00 1.41 O ATOM 360 CB ILE A 22 -2.631 0.550 -1.073 1.00 1.07 C ATOM 361 CG1 ILE A 22 -1.129 0.667 -0.787 1.00 0.90 C ATOM 362 CG2 ILE A 22 -3.074 1.728 -1.942 1.00 1.21 C ATOM 363 CD1 ILE A 22 -0.344 0.373 -2.066 1.00 1.02 C ATOM 0 H ILE A 22 -2.089 -1.016 0.790 1.00 0.99 H new ATOM 0 HA ILE A 22 -3.327 1.549 0.705 1.00 1.09 H new ATOM 0 HB ILE A 22 -2.826 -0.387 -1.595 1.00 1.07 H new ATOM 0 HG12 ILE A 22 -0.893 1.668 -0.425 1.00 0.90 H new ATOM 0 HG13 ILE A 22 -0.842 -0.032 -0.002 1.00 0.90 H new ATOM 0 HG21 ILE A 22 -2.518 1.718 -2.879 1.00 1.21 H new ATOM 0 HG22 ILE A 22 -4.140 1.645 -2.152 1.00 1.21 H new ATOM 0 HG23 ILE A 22 -2.880 2.662 -1.415 1.00 1.21 H new ATOM 0 HD11 ILE A 22 0.724 0.456 -1.865 1.00 1.02 H new ATOM 0 HD12 ILE A 22 -0.572 -0.636 -2.409 1.00 1.02 H new ATOM 0 HD13 ILE A 22 -0.624 1.090 -2.838 1.00 1.02 H new ATOM 375 N LYS A 23 -5.320 -0.938 0.227 1.00 1.33 N ATOM 376 CA LYS A 23 -6.746 -1.289 -0.031 1.00 1.53 C ATOM 377 C LYS A 23 -7.657 -0.472 0.887 1.00 1.63 C ATOM 378 O LYS A 23 -8.782 -0.163 0.547 1.00 1.80 O ATOM 379 CB LYS A 23 -6.960 -2.781 0.234 1.00 1.56 C ATOM 380 CG LYS A 23 -7.695 -3.412 -0.951 1.00 1.84 C ATOM 381 CD LYS A 23 -9.201 -3.402 -0.682 1.00 2.62 C ATOM 382 CE LYS A 23 -9.812 -4.722 -1.155 1.00 2.94 C ATOM 383 NZ LYS A 23 -9.325 -5.832 -0.289 1.00 3.68 N ATOM 0 H LYS A 23 -4.749 -1.691 0.611 1.00 1.33 H new ATOM 0 HA LYS A 23 -6.989 -1.064 -1.069 1.00 1.53 H new ATOM 0 HB2 LYS A 23 -6.000 -3.275 0.385 1.00 1.56 H new ATOM 0 HB3 LYS A 23 -7.537 -2.919 1.148 1.00 1.56 H new ATOM 0 HG2 LYS A 23 -7.474 -2.860 -1.865 1.00 1.84 H new ATOM 0 HG3 LYS A 23 -7.349 -4.434 -1.105 1.00 1.84 H new ATOM 0 HD2 LYS A 23 -9.390 -3.262 0.382 1.00 2.62 H new ATOM 0 HD3 LYS A 23 -9.669 -2.566 -1.202 1.00 2.62 H new ATOM 0 HE2 LYS A 23 -10.900 -4.666 -1.116 1.00 2.94 H new ATOM 0 HE3 LYS A 23 -9.539 -4.910 -2.193 1.00 2.94 H new ATOM 0 HZ1 LYS A 23 -8.773 -6.502 -0.861 1.00 3.68 H new ATOM 0 HZ2 LYS A 23 -8.724 -5.445 0.466 1.00 3.68 H new ATOM 0 HZ3 LYS A 23 -10.138 -6.325 0.134 1.00 3.68 H new ATOM 397 N THR A 24 -7.181 -0.119 2.046 1.00 1.55 N ATOM 398 CA THR A 24 -8.019 0.679 2.986 1.00 1.68 C ATOM 399 C THR A 24 -7.968 2.155 2.586 1.00 1.69 C ATOM 400 O THR A 24 -8.699 2.975 3.106 1.00 1.81 O ATOM 401 CB THR A 24 -7.485 0.517 4.411 1.00 1.62 C ATOM 402 OG1 THR A 24 -6.408 1.420 4.619 1.00 1.81 O ATOM 403 CG2 THR A 24 -6.996 -0.918 4.615 1.00 1.82 C ATOM 0 H THR A 24 -6.247 -0.348 2.385 1.00 1.55 H new ATOM 0 HA THR A 24 -9.049 0.326 2.943 1.00 1.68 H new ATOM 0 HB THR A 24 -8.282 0.732 5.123 1.00 1.62 H new ATOM 0 HG1 THR A 24 -5.641 1.145 4.075 1.00 1.81 H new ATOM 0 HG21 THR A 24 -6.616 -1.032 5.630 1.00 1.82 H new ATOM 0 HG22 THR A 24 -7.823 -1.610 4.457 1.00 1.82 H new ATOM 0 HG23 THR A 24 -6.200 -1.136 3.903 1.00 1.82 H new ATOM 411 N HIS A 25 -7.111 2.500 1.664 1.00 1.58 N ATOM 412 CA HIS A 25 -7.015 3.922 1.229 1.00 1.62 C ATOM 413 C HIS A 25 -8.141 4.225 0.239 1.00 1.85 C ATOM 414 O HIS A 25 -8.514 5.363 0.036 1.00 2.01 O ATOM 415 CB HIS A 25 -5.665 4.157 0.549 1.00 1.48 C ATOM 416 CG HIS A 25 -4.675 4.689 1.550 1.00 1.30 C ATOM 417 ND1 HIS A 25 -4.949 5.786 2.353 1.00 1.33 N ATOM 418 CD2 HIS A 25 -3.402 4.293 1.878 1.00 1.11 C ATOM 419 CE1 HIS A 25 -3.862 6.011 3.116 1.00 1.19 C ATOM 420 NE2 HIS A 25 -2.890 5.131 2.866 1.00 1.04 N ATOM 0 H HIS A 25 -6.473 1.858 1.193 1.00 1.58 H new ATOM 0 HA HIS A 25 -7.104 4.576 2.097 1.00 1.62 H new ATOM 0 HB2 HIS A 25 -5.297 3.225 0.120 1.00 1.48 H new ATOM 0 HB3 HIS A 25 -5.780 4.863 -0.273 1.00 1.48 H new ATOM 0 HD1 HIS A 25 -5.815 6.324 2.364 1.00 1.33 H new ATOM 0 HD2 HIS A 25 -2.877 3.458 1.437 1.00 1.11 H new ATOM 0 HE1 HIS A 25 -3.786 6.807 3.842 1.00 1.19 H new ATOM 428 N GLN A 26 -8.683 3.213 -0.381 1.00 1.88 N ATOM 429 CA GLN A 26 -9.784 3.440 -1.360 1.00 2.11 C ATOM 430 C GLN A 26 -11.003 2.611 -0.959 1.00 1.38 C ATOM 431 O GLN A 26 -11.412 1.708 -1.661 1.00 2.06 O ATOM 432 CB GLN A 26 -9.325 3.013 -2.749 1.00 3.28 C ATOM 433 CG GLN A 26 -9.297 4.229 -3.676 1.00 4.24 C ATOM 434 CD GLN A 26 -8.043 5.058 -3.395 1.00 5.23 C ATOM 435 OE1 GLN A 26 -7.306 4.772 -2.472 1.00 5.80 O ATOM 436 NE2 GLN A 26 -7.768 6.081 -4.156 1.00 5.78 N ATOM 0 H GLN A 26 -8.411 2.238 -0.252 1.00 1.88 H new ATOM 0 HA GLN A 26 -10.046 4.498 -1.368 1.00 2.11 H new ATOM 0 HB2 GLN A 26 -8.334 2.563 -2.693 1.00 3.28 H new ATOM 0 HB3 GLN A 26 -9.998 2.254 -3.148 1.00 3.28 H new ATOM 0 HG2 GLN A 26 -9.306 3.906 -4.717 1.00 4.24 H new ATOM 0 HG3 GLN A 26 -10.189 4.837 -3.523 1.00 4.24 H new ATOM 0 HE21 GLN A 26 -8.386 6.321 -4.931 1.00 5.78 H new ATOM 0 HE22 GLN A 26 -6.934 6.641 -3.976 1.00 5.78 H new ATOM 445 N ASN A 27 -11.582 2.910 0.164 1.00 1.29 N ATOM 446 CA ASN A 27 -12.776 2.143 0.619 1.00 2.11 C ATOM 447 C ASN A 27 -13.863 2.201 -0.457 1.00 2.31 C ATOM 448 O ASN A 27 -14.235 3.261 -0.918 1.00 2.39 O ATOM 449 CB ASN A 27 -13.307 2.754 1.917 1.00 3.10 C ATOM 450 CG ASN A 27 -14.118 1.705 2.680 1.00 4.04 C ATOM 451 OD1 ASN A 27 -14.636 0.775 2.094 1.00 4.56 O ATOM 452 ND2 ASN A 27 -14.250 1.816 3.974 1.00 4.72 N ATOM 0 H ASN A 27 -11.281 3.655 0.792 1.00 1.29 H new ATOM 0 HA ASN A 27 -12.496 1.104 0.793 1.00 2.11 H new ATOM 0 HB2 ASN A 27 -12.478 3.106 2.531 1.00 3.10 H new ATOM 0 HB3 ASN A 27 -13.930 3.620 1.695 1.00 3.10 H new ATOM 0 HD21 ASN A 27 -14.788 1.122 4.493 1.00 4.72 H new ATOM 0 HD22 ASN A 27 -13.815 2.597 4.466 1.00 4.72 H new ATOM 459 N LYS A 28 -14.371 1.064 -0.859 1.00 3.13 N ATOM 460 CA LYS A 28 -15.435 1.033 -1.907 1.00 3.87 C ATOM 461 C LYS A 28 -15.078 1.995 -3.044 1.00 4.35 C ATOM 462 O LYS A 28 -13.988 2.530 -3.095 1.00 4.69 O ATOM 463 CB LYS A 28 -16.782 1.433 -1.293 1.00 4.61 C ATOM 464 CG LYS A 28 -16.761 2.913 -0.906 1.00 5.29 C ATOM 465 CD LYS A 28 -18.195 3.427 -0.767 1.00 6.12 C ATOM 466 CE LYS A 28 -18.237 4.548 0.274 1.00 6.76 C ATOM 467 NZ LYS A 28 -19.638 5.033 0.429 1.00 7.40 N ATOM 0 H LYS A 28 -14.092 0.150 -0.503 1.00 3.13 H new ATOM 0 HA LYS A 28 -15.509 0.022 -2.307 1.00 3.87 H new ATOM 0 HB2 LYS A 28 -17.586 1.246 -2.005 1.00 4.61 H new ATOM 0 HB3 LYS A 28 -16.986 0.822 -0.414 1.00 4.61 H new ATOM 0 HG2 LYS A 28 -16.224 3.046 0.033 1.00 5.29 H new ATOM 0 HG3 LYS A 28 -16.229 3.490 -1.663 1.00 5.29 H new ATOM 0 HD2 LYS A 28 -18.555 3.795 -1.728 1.00 6.12 H new ATOM 0 HD3 LYS A 28 -18.857 2.614 -0.468 1.00 6.12 H new ATOM 0 HE2 LYS A 28 -17.859 4.185 1.230 1.00 6.76 H new ATOM 0 HE3 LYS A 28 -17.589 5.369 -0.034 1.00 6.76 H new ATOM 0 HZ1 LYS A 28 -19.665 5.795 1.137 1.00 7.40 H new ATOM 0 HZ2 LYS A 28 -19.983 5.395 -0.483 1.00 7.40 H new ATOM 0 HZ3 LYS A 28 -20.244 4.248 0.742 1.00 7.40 H new ATOM 481 N LYS A 29 -15.991 2.209 -3.957 1.00 4.87 N ATOM 482 CA LYS A 29 -15.721 3.130 -5.102 1.00 5.76 C ATOM 483 C LYS A 29 -14.275 2.966 -5.575 1.00 6.47 C ATOM 484 O LYS A 29 -13.743 3.913 -6.128 1.00 6.56 O ATOM 485 CB LYS A 29 -15.955 4.576 -4.661 1.00 6.23 C ATOM 486 CG LYS A 29 -14.824 5.020 -3.733 1.00 6.79 C ATOM 487 CD LYS A 29 -15.012 6.493 -3.371 1.00 7.46 C ATOM 488 CE LYS A 29 -16.220 6.639 -2.444 1.00 8.45 C ATOM 489 NZ LYS A 29 -16.695 8.051 -2.467 1.00 9.11 N ATOM 490 OXT LYS A 29 -13.724 1.896 -5.373 1.00 7.19 O ATOM 0 H LYS A 29 -16.918 1.782 -3.958 1.00 4.87 H new ATOM 0 HA LYS A 29 -16.395 2.886 -5.923 1.00 5.76 H new ATOM 0 HB2 LYS A 29 -16.001 5.229 -5.532 1.00 6.23 H new ATOM 0 HB3 LYS A 29 -16.913 4.660 -4.148 1.00 6.23 H new ATOM 0 HG2 LYS A 29 -14.819 4.410 -2.830 1.00 6.79 H new ATOM 0 HG3 LYS A 29 -13.860 4.874 -4.221 1.00 6.79 H new ATOM 0 HD2 LYS A 29 -14.116 6.876 -2.882 1.00 7.46 H new ATOM 0 HD3 LYS A 29 -15.159 7.085 -4.274 1.00 7.46 H new ATOM 0 HE2 LYS A 29 -17.019 5.970 -2.762 1.00 8.45 H new ATOM 0 HE3 LYS A 29 -15.949 6.351 -1.428 1.00 8.45 H new ATOM 0 HZ1 LYS A 29 -17.516 8.151 -1.837 1.00 9.11 H new ATOM 0 HZ2 LYS A 29 -15.932 8.679 -2.144 1.00 9.11 H new ATOM 0 HZ3 LYS A 29 -16.969 8.309 -3.436 1.00 9.11 H new TER 504 LYS A 29 HETATM 505 ZN ZN A 30 -0.998 4.266 2.578 1.00 0.81 ZN CONECT 82 505 CONECT 121 505 CONECT 348 505 CONECT 420 505 CONECT 505 82 121 348 420 END