USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 260 hydrogens (0 hets) HEADER ZINC FINGER 21-NOV-96 1SP2 TITLE NMR STRUCTURE OF A ZINC FINGER DOMAIN FROM TRANSCRIPTION TITLE 2 FACTOR SP1F2, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: SP1F2; 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 1SP2 1 VERSN REVDAT 1 21-APR-97 1SP2 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 1SP2 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) : 288 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, GE500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER, OMEGA 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 CYS A 10 -93.30 -104.24 REMARK 500 ARG A 16 120.49 179.35 REMARK 500 GLU A 30 81.38 43.70 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 1 0.20 SIDE_CHAIN REMARK 500 ARG A 13 0.25 SIDE_CHAIN REMARK 500 ARG A 16 0.30 SIDE_CHAIN REMARK 500 ARG A 22 0.31 SIDE_CHAIN REMARK 500 ARG A 25 0.32 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 32 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 5 SG REMARK 620 2 CYS A 10 SG 111.0 REMARK 620 3 HIS A 23 NE2 111.5 110.8 REMARK 620 4 HIS A 27 NE2 107.6 108.2 107.5 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 32 DBREF 1SP2 A 1 31 UNP P08047 SP1_HUMAN 565 595 SEQRES 1 A 31 ARG PRO PHE MET CYS THR TRP SER TYR CYS GLY LYS ARG SEQRES 2 A 31 PHE THR ARG SER ASP GLU LEU GLN ARG HIS LYS ARG THR SEQRES 3 A 31 HIS THR GLY GLU LYS HET ZN A 32 1 HETNAM ZN ZINC ION FORMUL 2 ZN ZN 2+ HELIX 1 1 SER A 17 THR A 26 1 10 LINK ZN ZN A 32 SG CYS A 5 1555 1555 2.25 LINK ZN ZN A 32 SG CYS A 10 1555 1555 2.25 LINK ZN ZN A 32 NE2 HIS A 23 1555 1555 2.03 LINK ZN ZN A 32 NE2 HIS A 27 1555 1555 2.12 SITE *** S1 2 ARG A 16 ARG A 22 SITE *** AC1 4 CYS A 5 CYS A 10 HIS A 23 HIS A 27 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 23 HIS HE2 : A 23 HIS NE2 : A 32 ZNZN :(H bumps) USER MOD NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 32 ZNZN :(H bumps) USER MOD Single : A 1 ARG N :NH3+ -156:sc= 0 (180deg=-0.265) USER MOD Single : A 4 MET CE :methyl -114:sc= -0.0664 (180deg=-0.573) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0083 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN :FLIP amide:sc= -2.77 F(o=-4.7!,f=-2.8) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -73:sc= -0.0401 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.460 -0.980 -1.373 1.00 3.05 N ATOM 2 CA ARG A 1 14.117 -1.249 -1.960 1.00 2.52 C ATOM 3 C ARG A 1 13.038 -0.622 -1.071 1.00 1.97 C ATOM 4 O ARG A 1 12.491 -1.279 -0.208 1.00 1.85 O ATOM 5 CB ARG A 1 13.893 -2.761 -2.048 1.00 3.07 C ATOM 6 CG ARG A 1 14.621 -3.314 -3.275 1.00 3.41 C ATOM 7 CD ARG A 1 15.849 -4.108 -2.827 1.00 4.16 C ATOM 8 NE ARG A 1 16.871 -4.109 -3.914 1.00 4.55 N ATOM 9 CZ ARG A 1 16.498 -4.174 -5.164 1.00 5.37 C ATOM 10 NH1 ARG A 1 15.528 -4.974 -5.513 1.00 5.95 N ATOM 11 NH2 ARG A 1 17.096 -3.441 -6.063 1.00 5.92 N ATOM 0 H1 ARG A 1 16.181 -1.024 -2.121 1.00 3.05 H new ATOM 0 H2 ARG A 1 15.467 -0.034 -0.941 1.00 3.05 H new ATOM 0 H3 ARG A 1 15.671 -1.694 -0.646 1.00 3.05 H new ATOM 0 HA ARG A 1 14.062 -0.816 -2.959 1.00 2.52 H new ATOM 0 HB2 ARG A 1 14.260 -3.247 -1.144 1.00 3.07 H new ATOM 0 HB3 ARG A 1 12.827 -2.978 -2.116 1.00 3.07 H new ATOM 0 HG2 ARG A 1 13.952 -3.954 -3.850 1.00 3.41 H new ATOM 0 HG3 ARG A 1 14.923 -2.497 -3.931 1.00 3.41 H new ATOM 0 HD2 ARG A 1 16.268 -3.669 -1.921 1.00 4.16 H new ATOM 0 HD3 ARG A 1 15.563 -5.131 -2.582 1.00 4.16 H new ATOM 0 HE ARG A 1 17.863 -4.059 -3.681 1.00 4.55 H new ATOM 0 HH11 ARG A 1 15.062 -5.548 -4.810 1.00 5.95 H new ATOM 0 HH12 ARG A 1 15.236 -5.026 -6.489 1.00 5.95 H new ATOM 0 HH21 ARG A 1 17.855 -2.817 -5.790 1.00 5.92 H new ATOM 0 HH22 ARG A 1 16.804 -3.492 -7.039 1.00 5.92 H new ATOM 27 N PRO A 2 12.766 0.636 -1.312 1.00 1.88 N ATOM 28 CA PRO A 2 11.755 1.383 -0.542 1.00 1.59 C ATOM 29 C PRO A 2 10.375 0.744 -0.722 1.00 1.20 C ATOM 30 O PRO A 2 10.025 0.291 -1.794 1.00 1.37 O ATOM 31 CB PRO A 2 11.776 2.799 -1.134 1.00 1.93 C ATOM 32 CG PRO A 2 12.826 2.818 -2.275 1.00 2.37 C ATOM 33 CD PRO A 2 13.443 1.413 -2.366 1.00 2.34 C ATOM 0 HA PRO A 2 11.965 1.385 0.528 1.00 1.59 H new ATOM 0 HB2 PRO A 2 10.791 3.068 -1.516 1.00 1.93 H new ATOM 0 HB3 PRO A 2 12.031 3.530 -0.367 1.00 1.93 H new ATOM 0 HG2 PRO A 2 12.358 3.092 -3.221 1.00 2.37 H new ATOM 0 HG3 PRO A 2 13.597 3.562 -2.073 1.00 2.37 H new ATOM 0 HD2 PRO A 2 13.280 0.972 -3.349 1.00 2.34 H new ATOM 0 HD3 PRO A 2 14.521 1.443 -2.205 1.00 2.34 H new ATOM 41 N PHE A 3 9.589 0.707 0.318 1.00 0.94 N ATOM 42 CA PHE A 3 8.233 0.099 0.208 1.00 0.77 C ATOM 43 C PHE A 3 7.176 1.147 0.561 1.00 0.72 C ATOM 44 O PHE A 3 6.711 1.219 1.682 1.00 1.00 O ATOM 45 CB PHE A 3 8.124 -1.082 1.174 1.00 0.87 C ATOM 46 CG PHE A 3 9.058 -2.183 0.731 1.00 0.97 C ATOM 47 CD1 PHE A 3 8.804 -2.883 -0.454 1.00 1.36 C ATOM 48 CD2 PHE A 3 10.179 -2.503 1.507 1.00 1.76 C ATOM 49 CE1 PHE A 3 9.670 -3.904 -0.863 1.00 1.52 C ATOM 50 CE2 PHE A 3 11.045 -3.524 1.097 1.00 1.92 C ATOM 51 CZ PHE A 3 10.790 -4.224 -0.088 1.00 1.42 C ATOM 0 H PHE A 3 9.827 1.072 1.240 1.00 0.94 H new ATOM 0 HA PHE A 3 8.072 -0.251 -0.812 1.00 0.77 H new ATOM 0 HB2 PHE A 3 8.375 -0.763 2.185 1.00 0.87 H new ATOM 0 HB3 PHE A 3 7.098 -1.450 1.201 1.00 0.87 H new ATOM 0 HD1 PHE A 3 7.940 -2.636 -1.053 1.00 1.36 H new ATOM 0 HD2 PHE A 3 10.375 -1.963 2.421 1.00 1.76 H new ATOM 0 HE1 PHE A 3 9.474 -4.445 -1.777 1.00 1.52 H new ATOM 0 HE2 PHE A 3 11.910 -3.771 1.695 1.00 1.92 H new ATOM 0 HZ PHE A 3 11.458 -5.011 -0.404 1.00 1.42 H new ATOM 61 N MET A 4 6.794 1.961 -0.384 1.00 0.60 N ATOM 62 CA MET A 4 5.768 3.005 -0.100 1.00 0.66 C ATOM 63 C MET A 4 4.498 2.705 -0.900 1.00 0.72 C ATOM 64 O MET A 4 4.531 2.017 -1.900 1.00 1.32 O ATOM 65 CB MET A 4 6.313 4.376 -0.503 1.00 0.82 C ATOM 66 CG MET A 4 5.926 5.411 0.555 1.00 1.52 C ATOM 67 SD MET A 4 6.348 7.068 -0.038 1.00 2.06 S ATOM 68 CE MET A 4 8.123 6.986 0.305 1.00 2.62 C ATOM 0 H MET A 4 7.148 1.949 -1.341 1.00 0.60 H new ATOM 0 HA MET A 4 5.534 3.005 0.965 1.00 0.66 H new ATOM 0 HB2 MET A 4 7.397 4.332 -0.605 1.00 0.82 H new ATOM 0 HB3 MET A 4 5.913 4.667 -1.475 1.00 0.82 H new ATOM 0 HG2 MET A 4 4.858 5.350 0.766 1.00 1.52 H new ATOM 0 HG3 MET A 4 6.448 5.204 1.489 1.00 1.52 H new ATOM 0 HE1 MET A 4 8.376 7.703 1.086 1.00 2.62 H new ATOM 0 HE2 MET A 4 8.383 5.981 0.637 1.00 2.62 H new ATOM 0 HE3 MET A 4 8.680 7.224 -0.601 1.00 2.62 H new ATOM 78 N CYS A 5 3.378 3.219 -0.467 1.00 0.56 N ATOM 79 CA CYS A 5 2.107 2.964 -1.204 1.00 0.64 C ATOM 80 C CYS A 5 1.960 3.988 -2.332 1.00 0.87 C ATOM 81 O CYS A 5 2.280 5.149 -2.175 1.00 1.49 O ATOM 82 CB CYS A 5 0.925 3.088 -0.240 1.00 0.59 C ATOM 83 SG CYS A 5 -0.625 2.920 -1.160 1.00 0.76 S ATOM 0 H CYS A 5 3.288 3.804 0.364 1.00 0.56 H new ATOM 0 HA CYS A 5 2.125 1.959 -1.626 1.00 0.64 H new ATOM 0 HB2 CYS A 5 0.988 2.319 0.530 1.00 0.59 H new ATOM 0 HB3 CYS A 5 0.956 4.052 0.268 1.00 0.59 H new ATOM 88 N THR A 6 1.479 3.566 -3.470 1.00 0.97 N ATOM 89 CA THR A 6 1.313 4.514 -4.608 1.00 1.15 C ATOM 90 C THR A 6 -0.145 4.973 -4.686 1.00 1.11 C ATOM 91 O THR A 6 -0.935 4.435 -5.437 1.00 1.79 O ATOM 92 CB THR A 6 1.693 3.813 -5.914 1.00 1.55 C ATOM 93 OG1 THR A 6 3.041 3.368 -5.836 1.00 2.11 O ATOM 94 CG2 THR A 6 1.543 4.789 -7.081 1.00 2.02 C ATOM 0 H THR A 6 1.194 2.605 -3.661 1.00 0.97 H new ATOM 0 HA THR A 6 1.959 5.379 -4.455 1.00 1.15 H new ATOM 0 HB THR A 6 1.036 2.958 -6.072 1.00 1.55 H new ATOM 0 HG1 THR A 6 3.286 2.917 -6.671 1.00 2.11 H new ATOM 0 HG21 THR A 6 1.814 4.289 -8.011 1.00 2.02 H new ATOM 0 HG22 THR A 6 0.509 5.129 -7.140 1.00 2.02 H new ATOM 0 HG23 THR A 6 2.199 5.646 -6.925 1.00 2.02 H new ATOM 102 N TRP A 7 -0.511 5.965 -3.918 1.00 1.14 N ATOM 103 CA TRP A 7 -1.918 6.455 -3.955 1.00 1.04 C ATOM 104 C TRP A 7 -1.958 7.920 -3.514 1.00 1.00 C ATOM 105 O TRP A 7 -1.060 8.403 -2.854 1.00 1.09 O ATOM 106 CB TRP A 7 -2.777 5.610 -3.012 1.00 0.96 C ATOM 107 CG TRP A 7 -4.108 5.358 -3.641 1.00 1.03 C ATOM 108 CD1 TRP A 7 -5.232 6.067 -3.388 1.00 1.04 C ATOM 109 CD2 TRP A 7 -4.475 4.342 -4.618 1.00 1.17 C ATOM 110 NE1 TRP A 7 -6.266 5.550 -4.149 1.00 1.15 N ATOM 111 CE2 TRP A 7 -5.849 4.485 -4.923 1.00 1.23 C ATOM 112 CE3 TRP A 7 -3.755 3.319 -5.263 1.00 1.28 C ATOM 113 CZ2 TRP A 7 -6.487 3.645 -5.836 1.00 1.37 C ATOM 114 CZ3 TRP A 7 -4.394 2.471 -6.182 1.00 1.44 C ATOM 115 CH2 TRP A 7 -5.757 2.634 -6.467 1.00 1.47 C ATOM 0 H TRP A 7 0.103 6.456 -3.268 1.00 1.14 H new ATOM 0 HA TRP A 7 -2.307 6.372 -4.970 1.00 1.04 H new ATOM 0 HB2 TRP A 7 -2.279 4.664 -2.799 1.00 0.96 H new ATOM 0 HB3 TRP A 7 -2.905 6.125 -2.060 1.00 0.96 H new ATOM 0 HD1 TRP A 7 -5.310 6.900 -2.705 1.00 1.04 H new ATOM 0 HE1 TRP A 7 -7.220 5.912 -4.139 1.00 1.15 H new ATOM 0 HE3 TRP A 7 -2.705 3.185 -5.050 1.00 1.28 H new ATOM 0 HZ2 TRP A 7 -7.537 3.775 -6.053 1.00 1.37 H new ATOM 0 HZ3 TRP A 7 -3.833 1.689 -6.672 1.00 1.44 H new ATOM 0 HH2 TRP A 7 -6.243 1.978 -7.174 1.00 1.47 H new ATOM 126 N SER A 8 -2.991 8.631 -3.875 1.00 1.02 N ATOM 127 CA SER A 8 -3.085 10.066 -3.479 1.00 1.07 C ATOM 128 C SER A 8 -3.712 10.177 -2.088 1.00 0.97 C ATOM 129 O SER A 8 -4.617 9.443 -1.742 1.00 0.97 O ATOM 130 CB SER A 8 -3.953 10.817 -4.489 1.00 1.27 C ATOM 131 OG SER A 8 -5.185 10.127 -4.655 1.00 1.82 O ATOM 0 H SER A 8 -3.774 8.281 -4.427 1.00 1.02 H new ATOM 0 HA SER A 8 -2.086 10.501 -3.461 1.00 1.07 H new ATOM 0 HB2 SER A 8 -4.136 11.834 -4.143 1.00 1.27 H new ATOM 0 HB3 SER A 8 -3.435 10.894 -5.445 1.00 1.27 H new ATOM 0 HG SER A 8 -5.744 10.607 -5.301 1.00 1.82 H new ATOM 137 N TYR A 9 -3.240 11.095 -1.287 1.00 0.98 N ATOM 138 CA TYR A 9 -3.809 11.260 0.080 1.00 0.93 C ATOM 139 C TYR A 9 -3.300 10.139 0.990 1.00 0.85 C ATOM 140 O TYR A 9 -3.708 10.018 2.128 1.00 0.93 O ATOM 141 CB TYR A 9 -5.337 11.205 0.008 1.00 0.95 C ATOM 142 CG TYR A 9 -5.917 12.389 0.744 1.00 1.23 C ATOM 143 CD1 TYR A 9 -5.522 12.657 2.060 1.00 1.92 C ATOM 144 CD2 TYR A 9 -6.850 13.220 0.110 1.00 1.89 C ATOM 145 CE1 TYR A 9 -6.058 13.755 2.742 1.00 2.41 C ATOM 146 CE2 TYR A 9 -7.386 14.318 0.793 1.00 2.38 C ATOM 147 CZ TYR A 9 -6.991 14.586 2.109 1.00 2.41 C ATOM 148 OH TYR A 9 -7.519 15.669 2.782 1.00 3.06 O ATOM 0 H TYR A 9 -2.484 11.738 -1.522 1.00 0.98 H new ATOM 0 HA TYR A 9 -3.498 12.223 0.486 1.00 0.93 H new ATOM 0 HB2 TYR A 9 -5.664 11.214 -1.032 1.00 0.95 H new ATOM 0 HB3 TYR A 9 -5.700 10.276 0.448 1.00 0.95 H new ATOM 0 HD1 TYR A 9 -4.803 12.016 2.549 1.00 1.92 H new ATOM 0 HD2 TYR A 9 -7.155 13.014 -0.905 1.00 1.89 H new ATOM 0 HE1 TYR A 9 -5.752 13.962 3.757 1.00 2.41 H new ATOM 0 HE2 TYR A 9 -8.105 14.959 0.304 1.00 2.38 H new ATOM 0 HH TYR A 9 -8.150 16.141 2.199 1.00 3.06 H new ATOM 158 N CYS A 10 -2.413 9.317 0.499 1.00 0.80 N ATOM 159 CA CYS A 10 -1.882 8.207 1.339 1.00 0.74 C ATOM 160 C CYS A 10 -0.466 8.559 1.812 1.00 0.72 C ATOM 161 O CYS A 10 -0.286 9.206 2.825 1.00 0.76 O ATOM 162 CB CYS A 10 -1.865 6.915 0.510 1.00 0.74 C ATOM 163 SG CYS A 10 -0.825 5.669 1.313 1.00 0.71 S ATOM 0 H CYS A 10 -2.034 9.366 -0.447 1.00 0.80 H new ATOM 0 HA CYS A 10 -2.517 8.061 2.213 1.00 0.74 H new ATOM 0 HB2 CYS A 10 -2.880 6.534 0.397 1.00 0.74 H new ATOM 0 HB3 CYS A 10 -1.489 7.122 -0.492 1.00 0.74 H new ATOM 168 N GLY A 11 0.540 8.140 1.093 1.00 0.71 N ATOM 169 CA GLY A 11 1.936 8.453 1.509 1.00 0.72 C ATOM 170 C GLY A 11 2.284 7.663 2.773 1.00 0.64 C ATOM 171 O GLY A 11 2.607 8.227 3.799 1.00 0.74 O ATOM 0 H GLY A 11 0.455 7.594 0.235 1.00 0.71 H new ATOM 0 HA2 GLY A 11 2.630 8.201 0.708 1.00 0.72 H new ATOM 0 HA3 GLY A 11 2.040 9.522 1.696 1.00 0.72 H new ATOM 175 N LYS A 12 2.224 6.360 2.707 1.00 0.55 N ATOM 176 CA LYS A 12 2.555 5.539 3.906 1.00 0.51 C ATOM 177 C LYS A 12 3.723 4.607 3.576 1.00 0.48 C ATOM 178 O LYS A 12 3.735 3.949 2.555 1.00 0.57 O ATOM 179 CB LYS A 12 1.336 4.708 4.311 1.00 0.52 C ATOM 180 CG LYS A 12 1.310 4.549 5.833 1.00 0.85 C ATOM 181 CD LYS A 12 -0.014 3.911 6.259 1.00 1.22 C ATOM 182 CE LYS A 12 -0.490 4.546 7.567 1.00 1.77 C ATOM 183 NZ LYS A 12 -1.431 3.619 8.257 1.00 2.51 N ATOM 0 H LYS A 12 1.961 5.830 1.876 1.00 0.55 H new ATOM 0 HA LYS A 12 2.834 6.195 4.730 1.00 0.51 H new ATOM 0 HB2 LYS A 12 0.422 5.194 3.970 1.00 0.52 H new ATOM 0 HB3 LYS A 12 1.375 3.729 3.833 1.00 0.52 H new ATOM 0 HG2 LYS A 12 2.145 3.929 6.158 1.00 0.85 H new ATOM 0 HG3 LYS A 12 1.428 5.521 6.313 1.00 0.85 H new ATOM 0 HD2 LYS A 12 -0.764 4.051 5.481 1.00 1.22 H new ATOM 0 HD3 LYS A 12 0.113 2.836 6.390 1.00 1.22 H new ATOM 0 HE2 LYS A 12 0.363 4.761 8.211 1.00 1.77 H new ATOM 0 HE3 LYS A 12 -0.983 5.497 7.364 1.00 1.77 H new ATOM 0 HZ1 LYS A 12 -1.754 4.051 9.146 1.00 2.51 H new ATOM 0 HZ2 LYS A 12 -2.250 3.436 7.643 1.00 2.51 H new ATOM 0 HZ3 LYS A 12 -0.946 2.723 8.464 1.00 2.51 H new ATOM 197 N ARG A 13 4.707 4.547 4.431 1.00 0.50 N ATOM 198 CA ARG A 13 5.873 3.660 4.163 1.00 0.54 C ATOM 199 C ARG A 13 5.733 2.368 4.969 1.00 0.49 C ATOM 200 O ARG A 13 4.988 2.299 5.927 1.00 0.59 O ATOM 201 CB ARG A 13 7.162 4.376 4.570 1.00 0.71 C ATOM 202 CG ARG A 13 7.456 5.503 3.577 1.00 1.30 C ATOM 203 CD ARG A 13 8.401 6.518 4.221 1.00 1.70 C ATOM 204 NE ARG A 13 9.806 6.201 3.839 1.00 1.96 N ATOM 205 CZ ARG A 13 10.747 7.086 4.023 1.00 2.45 C ATOM 206 NH1 ARG A 13 10.907 7.635 5.196 1.00 3.27 N ATOM 207 NH2 ARG A 13 11.529 7.422 3.034 1.00 2.80 N ATOM 0 H ARG A 13 4.753 5.074 5.303 1.00 0.50 H new ATOM 0 HA ARG A 13 5.908 3.421 3.100 1.00 0.54 H new ATOM 0 HB2 ARG A 13 7.063 4.781 5.577 1.00 0.71 H new ATOM 0 HB3 ARG A 13 7.992 3.670 4.591 1.00 0.71 H new ATOM 0 HG2 ARG A 13 7.905 5.096 2.671 1.00 1.30 H new ATOM 0 HG3 ARG A 13 6.528 5.992 3.280 1.00 1.30 H new ATOM 0 HD2 ARG A 13 8.144 7.527 3.898 1.00 1.70 H new ATOM 0 HD3 ARG A 13 8.293 6.494 5.305 1.00 1.70 H new ATOM 0 HE ARG A 13 10.032 5.293 3.434 1.00 1.96 H new ATOM 0 HH11 ARG A 13 10.296 7.372 5.970 1.00 3.27 H new ATOM 0 HH12 ARG A 13 11.643 8.327 5.339 1.00 3.27 H new ATOM 0 HH21 ARG A 13 11.405 6.993 2.117 1.00 2.80 H new ATOM 0 HH22 ARG A 13 12.265 8.114 3.178 1.00 2.80 H new ATOM 221 N PHE A 14 6.445 1.343 4.589 1.00 0.50 N ATOM 222 CA PHE A 14 6.357 0.055 5.332 1.00 0.50 C ATOM 223 C PHE A 14 7.730 -0.618 5.345 1.00 0.58 C ATOM 224 O PHE A 14 8.635 -0.217 4.640 1.00 0.61 O ATOM 225 CB PHE A 14 5.346 -0.865 4.643 1.00 0.52 C ATOM 226 CG PHE A 14 4.037 -0.133 4.464 1.00 0.49 C ATOM 227 CD1 PHE A 14 3.137 -0.038 5.532 1.00 1.34 C ATOM 228 CD2 PHE A 14 3.724 0.450 3.230 1.00 1.26 C ATOM 229 CE1 PHE A 14 1.923 0.640 5.366 1.00 1.36 C ATOM 230 CE2 PHE A 14 2.510 1.128 3.064 1.00 1.29 C ATOM 231 CZ PHE A 14 1.610 1.223 4.132 1.00 0.60 C ATOM 0 H PHE A 14 7.085 1.342 3.795 1.00 0.50 H new ATOM 0 HA PHE A 14 6.034 0.247 6.355 1.00 0.50 H new ATOM 0 HB2 PHE A 14 5.731 -1.185 3.675 1.00 0.52 H new ATOM 0 HB3 PHE A 14 5.193 -1.765 5.239 1.00 0.52 H new ATOM 0 HD1 PHE A 14 3.379 -0.487 6.484 1.00 1.34 H new ATOM 0 HD2 PHE A 14 4.419 0.377 2.406 1.00 1.26 H new ATOM 0 HE1 PHE A 14 1.228 0.713 6.190 1.00 1.36 H new ATOM 0 HE2 PHE A 14 2.268 1.577 2.112 1.00 1.29 H new ATOM 0 HZ PHE A 14 0.674 1.746 4.004 1.00 0.60 H new ATOM 241 N THR A 15 7.894 -1.640 6.139 1.00 0.68 N ATOM 242 CA THR A 15 9.209 -2.336 6.194 1.00 0.78 C ATOM 243 C THR A 15 9.116 -3.658 5.430 1.00 0.73 C ATOM 244 O THR A 15 9.894 -4.566 5.644 1.00 0.87 O ATOM 245 CB THR A 15 9.579 -2.615 7.653 1.00 0.90 C ATOM 246 OG1 THR A 15 9.296 -1.466 8.438 1.00 1.34 O ATOM 247 CG2 THR A 15 11.069 -2.947 7.749 1.00 1.70 C ATOM 0 H THR A 15 7.174 -2.023 6.752 1.00 0.68 H new ATOM 0 HA THR A 15 9.974 -1.706 5.740 1.00 0.78 H new ATOM 0 HB THR A 15 8.997 -3.460 8.021 1.00 0.90 H new ATOM 0 HG1 THR A 15 9.530 -1.643 9.373 1.00 1.34 H new ATOM 0 HG21 THR A 15 11.331 -3.145 8.788 1.00 1.70 H new ATOM 0 HG22 THR A 15 11.285 -3.829 7.146 1.00 1.70 H new ATOM 0 HG23 THR A 15 11.654 -2.104 7.382 1.00 1.70 H new ATOM 255 N ARG A 16 8.169 -3.773 4.539 1.00 0.74 N ATOM 256 CA ARG A 16 8.026 -5.036 3.762 1.00 0.71 C ATOM 257 C ARG A 16 6.837 -4.916 2.803 1.00 0.62 C ATOM 258 O ARG A 16 5.715 -4.705 3.219 1.00 0.56 O ATOM 259 CB ARG A 16 7.785 -6.201 4.725 1.00 0.76 C ATOM 260 CG ARG A 16 7.854 -7.521 3.955 1.00 1.17 C ATOM 261 CD ARG A 16 9.181 -8.220 4.257 1.00 1.68 C ATOM 262 NE ARG A 16 9.034 -9.684 4.022 1.00 1.96 N ATOM 263 CZ ARG A 16 10.094 -10.438 3.919 1.00 2.49 C ATOM 264 NH1 ARG A 16 10.807 -10.710 4.977 1.00 3.07 N ATOM 265 NH2 ARG A 16 10.439 -10.922 2.757 1.00 2.95 N ATOM 0 H ARG A 16 7.488 -3.047 4.316 1.00 0.74 H new ATOM 0 HA ARG A 16 8.937 -5.215 3.191 1.00 0.71 H new ATOM 0 HB2 ARG A 16 8.532 -6.191 5.519 1.00 0.76 H new ATOM 0 HB3 ARG A 16 6.811 -6.097 5.203 1.00 0.76 H new ATOM 0 HG2 ARG A 16 7.020 -8.163 4.238 1.00 1.17 H new ATOM 0 HG3 ARG A 16 7.764 -7.335 2.885 1.00 1.17 H new ATOM 0 HD2 ARG A 16 9.970 -7.816 3.623 1.00 1.68 H new ATOM 0 HD3 ARG A 16 9.476 -8.034 5.290 1.00 1.68 H new ATOM 0 HE ARG A 16 8.105 -10.097 3.942 1.00 1.96 H new ATOM 0 HH11 ARG A 16 10.536 -10.333 5.885 1.00 3.07 H new ATOM 0 HH12 ARG A 16 11.635 -11.299 4.896 1.00 3.07 H new ATOM 0 HH21 ARG A 16 9.880 -10.711 1.930 1.00 2.95 H new ATOM 0 HH22 ARG A 16 11.267 -11.511 2.676 1.00 2.95 H new ATOM 279 N SER A 17 7.070 -5.048 1.524 1.00 0.67 N ATOM 280 CA SER A 17 5.947 -4.941 0.549 1.00 0.65 C ATOM 281 C SER A 17 4.761 -5.777 1.038 1.00 0.61 C ATOM 282 O SER A 17 3.626 -5.522 0.689 1.00 0.63 O ATOM 283 CB SER A 17 6.406 -5.457 -0.815 1.00 0.79 C ATOM 284 OG SER A 17 5.696 -4.772 -1.839 1.00 1.66 O ATOM 0 H SER A 17 7.987 -5.225 1.114 1.00 0.67 H new ATOM 0 HA SER A 17 5.643 -3.898 0.460 1.00 0.65 H new ATOM 0 HB2 SER A 17 7.478 -5.302 -0.934 1.00 0.79 H new ATOM 0 HB3 SER A 17 6.229 -6.530 -0.889 1.00 0.79 H new ATOM 0 HG SER A 17 5.989 -5.099 -2.715 1.00 1.66 H new ATOM 290 N ASP A 18 5.013 -6.774 1.844 1.00 0.63 N ATOM 291 CA ASP A 18 3.896 -7.620 2.351 1.00 0.67 C ATOM 292 C ASP A 18 2.774 -6.719 2.868 1.00 0.64 C ATOM 293 O ASP A 18 1.626 -6.864 2.497 1.00 0.72 O ATOM 294 CB ASP A 18 4.404 -8.508 3.489 1.00 0.72 C ATOM 295 CG ASP A 18 3.279 -9.433 3.957 1.00 1.18 C ATOM 296 OD1 ASP A 18 2.799 -10.208 3.145 1.00 1.89 O ATOM 297 OD2 ASP A 18 2.917 -9.351 5.119 1.00 1.74 O ATOM 0 H ASP A 18 5.942 -7.038 2.172 1.00 0.63 H new ATOM 0 HA ASP A 18 3.518 -8.248 1.544 1.00 0.67 H new ATOM 0 HB2 ASP A 18 5.257 -9.097 3.152 1.00 0.72 H new ATOM 0 HB3 ASP A 18 4.751 -7.891 4.318 1.00 0.72 H new ATOM 302 N GLU A 19 3.096 -5.785 3.722 1.00 0.60 N ATOM 303 CA GLU A 19 2.048 -4.874 4.260 1.00 0.63 C ATOM 304 C GLU A 19 1.462 -4.043 3.117 1.00 0.58 C ATOM 305 O GLU A 19 0.305 -3.672 3.134 1.00 0.65 O ATOM 306 CB GLU A 19 2.670 -3.940 5.301 1.00 0.66 C ATOM 307 CG GLU A 19 1.613 -3.548 6.334 1.00 1.19 C ATOM 308 CD GLU A 19 1.975 -4.155 7.691 1.00 1.37 C ATOM 309 OE1 GLU A 19 2.761 -5.088 7.709 1.00 1.91 O ATOM 310 OE2 GLU A 19 1.461 -3.676 8.688 1.00 1.95 O ATOM 0 H GLU A 19 4.040 -5.614 4.070 1.00 0.60 H new ATOM 0 HA GLU A 19 1.258 -5.463 4.726 1.00 0.63 H new ATOM 0 HB2 GLU A 19 3.508 -4.434 5.793 1.00 0.66 H new ATOM 0 HB3 GLU A 19 3.066 -3.049 4.814 1.00 0.66 H new ATOM 0 HG2 GLU A 19 1.552 -2.463 6.414 1.00 1.19 H new ATOM 0 HG3 GLU A 19 0.631 -3.900 6.017 1.00 1.19 H new ATOM 317 N LEU A 20 2.253 -3.749 2.121 1.00 0.53 N ATOM 318 CA LEU A 20 1.744 -2.943 0.976 1.00 0.56 C ATOM 319 C LEU A 20 0.710 -3.757 0.195 1.00 0.70 C ATOM 320 O LEU A 20 -0.113 -3.215 -0.515 1.00 0.79 O ATOM 321 CB LEU A 20 2.909 -2.583 0.050 1.00 0.55 C ATOM 322 CG LEU A 20 3.384 -1.161 0.352 1.00 0.48 C ATOM 323 CD1 LEU A 20 4.466 -0.761 -0.652 1.00 0.56 C ATOM 324 CD2 LEU A 20 2.203 -0.194 0.240 1.00 0.56 C ATOM 0 H LEU A 20 3.230 -4.033 2.051 1.00 0.53 H new ATOM 0 HA LEU A 20 1.280 -2.032 1.353 1.00 0.56 H new ATOM 0 HB2 LEU A 20 3.728 -3.288 0.189 1.00 0.55 H new ATOM 0 HB3 LEU A 20 2.596 -2.659 -0.991 1.00 0.55 H new ATOM 0 HG LEU A 20 3.792 -1.121 1.362 1.00 0.48 H new ATOM 0 HD11 LEU A 20 4.805 0.252 -0.437 1.00 0.56 H new ATOM 0 HD12 LEU A 20 5.308 -1.449 -0.574 1.00 0.56 H new ATOM 0 HD13 LEU A 20 4.058 -0.801 -1.662 1.00 0.56 H new ATOM 0 HD21 LEU A 20 2.541 0.820 0.455 1.00 0.56 H new ATOM 0 HD22 LEU A 20 1.795 -0.234 -0.770 1.00 0.56 H new ATOM 0 HD23 LEU A 20 1.431 -0.478 0.955 1.00 0.56 H new ATOM 336 N GLN A 21 0.747 -5.056 0.318 1.00 0.77 N ATOM 337 CA GLN A 21 -0.232 -5.903 -0.421 1.00 0.93 C ATOM 338 C GLN A 21 -1.629 -5.717 0.176 1.00 0.98 C ATOM 339 O GLN A 21 -2.560 -5.337 -0.506 1.00 1.08 O ATOM 340 CB GLN A 21 0.179 -7.372 -0.309 1.00 1.00 C ATOM 341 CG GLN A 21 1.212 -7.697 -1.391 1.00 1.09 C ATOM 342 CD GLN A 21 2.436 -8.351 -0.748 1.00 1.15 C ATOM 343 OE1 GLN A 21 3.559 -7.688 -0.689 1.00 2.03 O flip ATOM 344 NE2 GLN A 21 2.370 -9.476 -0.294 1.00 1.01 N flip ATOM 0 H GLN A 21 1.412 -5.567 0.898 1.00 0.77 H new ATOM 0 HA GLN A 21 -0.246 -5.607 -1.470 1.00 0.93 H new ATOM 0 HB2 GLN A 21 0.596 -7.570 0.678 1.00 1.00 H new ATOM 0 HB3 GLN A 21 -0.694 -8.015 -0.420 1.00 1.00 H new ATOM 0 HG2 GLN A 21 0.778 -8.366 -2.134 1.00 1.09 H new ATOM 0 HG3 GLN A 21 1.505 -6.787 -1.914 1.00 1.09 H new ATOM 0 HE21 GLN A 21 1.492 -9.994 -0.340 1.00 1.01 H new ATOM 0 HE22 GLN A 21 3.192 -9.903 0.133 1.00 1.01 H new ATOM 353 N ARG A 22 -1.785 -5.984 1.444 1.00 0.95 N ATOM 354 CA ARG A 22 -3.123 -5.825 2.081 1.00 1.03 C ATOM 355 C ARG A 22 -3.467 -4.337 2.188 1.00 0.99 C ATOM 356 O ARG A 22 -4.589 -3.969 2.473 1.00 1.09 O ATOM 357 CB ARG A 22 -3.097 -6.443 3.480 1.00 1.05 C ATOM 358 CG ARG A 22 -3.988 -7.687 3.508 1.00 1.64 C ATOM 359 CD ARG A 22 -4.331 -8.036 4.958 1.00 2.16 C ATOM 360 NE ARG A 22 -5.148 -9.284 4.993 1.00 3.03 N ATOM 361 CZ ARG A 22 -6.036 -9.514 4.064 1.00 3.79 C ATOM 362 NH1 ARG A 22 -5.658 -9.955 2.896 1.00 4.48 N ATOM 363 NH2 ARG A 22 -7.301 -9.304 4.304 1.00 4.27 N ATOM 0 H ARG A 22 -1.044 -6.305 2.066 1.00 0.95 H new ATOM 0 HA ARG A 22 -3.875 -6.328 1.474 1.00 1.03 H new ATOM 0 HB2 ARG A 22 -2.076 -6.709 3.752 1.00 1.05 H new ATOM 0 HB3 ARG A 22 -3.445 -5.718 4.216 1.00 1.05 H new ATOM 0 HG2 ARG A 22 -4.901 -7.506 2.940 1.00 1.64 H new ATOM 0 HG3 ARG A 22 -3.477 -8.524 3.032 1.00 1.64 H new ATOM 0 HD2 ARG A 22 -3.417 -8.172 5.536 1.00 2.16 H new ATOM 0 HD3 ARG A 22 -4.881 -7.216 5.420 1.00 2.16 H new ATOM 0 HE ARG A 22 -5.012 -9.960 5.745 1.00 3.03 H new ATOM 0 HH11 ARG A 22 -4.669 -10.120 2.709 1.00 4.48 H new ATOM 0 HH12 ARG A 22 -6.351 -10.135 2.170 1.00 4.48 H new ATOM 0 HH21 ARG A 22 -7.597 -8.960 5.218 1.00 4.27 H new ATOM 0 HH22 ARG A 22 -7.995 -9.484 3.578 1.00 4.27 H new ATOM 377 N HIS A 23 -2.511 -3.479 1.962 1.00 0.87 N ATOM 378 CA HIS A 23 -2.784 -2.016 2.053 1.00 0.83 C ATOM 379 C HIS A 23 -3.396 -1.523 0.744 1.00 0.89 C ATOM 380 O HIS A 23 -4.318 -0.733 0.736 1.00 0.94 O ATOM 381 CB HIS A 23 -1.476 -1.264 2.290 1.00 0.71 C ATOM 382 CG HIS A 23 -1.764 0.208 2.386 1.00 0.67 C ATOM 383 ND1 HIS A 23 -2.408 0.768 3.478 1.00 0.69 N ATOM 384 CD2 HIS A 23 -1.514 1.246 1.524 1.00 0.66 C ATOM 385 CE1 HIS A 23 -2.526 2.088 3.244 1.00 0.67 C ATOM 386 NE2 HIS A 23 -1.997 2.431 2.067 1.00 0.65 N ATOM 0 H HIS A 23 -1.552 -3.727 1.718 1.00 0.87 H new ATOM 0 HA HIS A 23 -3.474 -1.837 2.878 1.00 0.83 H new ATOM 0 HB2 HIS A 23 -1.002 -1.615 3.207 1.00 0.71 H new ATOM 0 HB3 HIS A 23 -0.778 -1.458 1.476 1.00 0.71 H new ATOM 0 HD1 HIS A 23 -2.733 0.271 4.307 1.00 0.69 H new ATOM 0 HD2 HIS A 23 -1.018 1.156 0.569 1.00 0.66 H new ATOM 0 HE1 HIS A 23 -2.992 2.785 3.925 1.00 0.67 H new ATOM 394 N LYS A 24 -2.874 -1.967 -0.364 1.00 0.93 N ATOM 395 CA LYS A 24 -3.410 -1.509 -1.672 1.00 1.04 C ATOM 396 C LYS A 24 -4.844 -2.015 -1.854 1.00 1.17 C ATOM 397 O LYS A 24 -5.582 -1.526 -2.686 1.00 1.26 O ATOM 398 CB LYS A 24 -2.527 -2.049 -2.798 1.00 1.09 C ATOM 399 CG LYS A 24 -3.181 -1.761 -4.151 1.00 1.68 C ATOM 400 CD LYS A 24 -2.108 -1.757 -5.242 1.00 2.28 C ATOM 401 CE LYS A 24 -2.711 -1.244 -6.552 1.00 2.78 C ATOM 402 NZ LYS A 24 -1.749 -0.316 -7.211 1.00 3.32 N ATOM 0 H LYS A 24 -2.099 -2.628 -0.419 1.00 0.93 H new ATOM 0 HA LYS A 24 -3.412 -0.419 -1.700 1.00 1.04 H new ATOM 0 HB2 LYS A 24 -1.541 -1.586 -2.754 1.00 1.09 H new ATOM 0 HB3 LYS A 24 -2.381 -3.122 -2.675 1.00 1.09 H new ATOM 0 HG2 LYS A 24 -3.936 -2.516 -4.371 1.00 1.68 H new ATOM 0 HG3 LYS A 24 -3.691 -0.798 -4.123 1.00 1.68 H new ATOM 0 HD2 LYS A 24 -1.272 -1.125 -4.942 1.00 2.28 H new ATOM 0 HD3 LYS A 24 -1.713 -2.763 -5.381 1.00 2.28 H new ATOM 0 HE2 LYS A 24 -2.937 -2.081 -7.213 1.00 2.78 H new ATOM 0 HE3 LYS A 24 -3.652 -0.730 -6.355 1.00 2.78 H new ATOM 0 HZ1 LYS A 24 -2.158 0.033 -8.101 1.00 3.32 H new ATOM 0 HZ2 LYS A 24 -1.555 0.488 -6.580 1.00 3.32 H new ATOM 0 HZ3 LYS A 24 -0.862 -0.821 -7.412 1.00 3.32 H new ATOM 416 N ARG A 25 -5.245 -2.990 -1.085 1.00 1.24 N ATOM 417 CA ARG A 25 -6.631 -3.521 -1.220 1.00 1.40 C ATOM 418 C ARG A 25 -7.599 -2.619 -0.455 1.00 1.38 C ATOM 419 O ARG A 25 -8.796 -2.661 -0.656 1.00 1.47 O ATOM 420 CB ARG A 25 -6.694 -4.941 -0.652 1.00 1.52 C ATOM 421 CG ARG A 25 -5.684 -5.828 -1.382 1.00 1.88 C ATOM 422 CD ARG A 25 -5.816 -7.269 -0.884 1.00 2.49 C ATOM 423 NE ARG A 25 -6.844 -7.983 -1.692 1.00 3.10 N ATOM 424 CZ ARG A 25 -6.917 -9.285 -1.651 1.00 3.61 C ATOM 425 NH1 ARG A 25 -7.601 -9.872 -0.707 1.00 4.22 N ATOM 426 NH2 ARG A 25 -6.305 -10.001 -2.555 1.00 3.92 N ATOM 0 H ARG A 25 -4.674 -3.441 -0.370 1.00 1.24 H new ATOM 0 HA ARG A 25 -6.911 -3.542 -2.273 1.00 1.40 H new ATOM 0 HB2 ARG A 25 -6.476 -4.927 0.416 1.00 1.52 H new ATOM 0 HB3 ARG A 25 -7.699 -5.346 -0.767 1.00 1.52 H new ATOM 0 HG2 ARG A 25 -5.858 -5.786 -2.457 1.00 1.88 H new ATOM 0 HG3 ARG A 25 -4.672 -5.463 -1.208 1.00 1.88 H new ATOM 0 HD2 ARG A 25 -4.857 -7.781 -0.962 1.00 2.49 H new ATOM 0 HD3 ARG A 25 -6.097 -7.277 0.169 1.00 2.49 H new ATOM 0 HE ARG A 25 -7.491 -7.454 -2.277 1.00 3.10 H new ATOM 0 HH11 ARG A 25 -8.079 -9.313 -0.001 1.00 4.22 H new ATOM 0 HH12 ARG A 25 -7.658 -10.890 -0.676 1.00 4.22 H new ATOM 0 HH21 ARG A 25 -5.770 -9.542 -3.293 1.00 3.92 H new ATOM 0 HH22 ARG A 25 -6.362 -11.019 -2.524 1.00 3.92 H new ATOM 440 N THR A 26 -7.086 -1.800 0.417 1.00 1.30 N ATOM 441 CA THR A 26 -7.970 -0.887 1.194 1.00 1.34 C ATOM 442 C THR A 26 -8.058 0.464 0.479 1.00 1.31 C ATOM 443 O THR A 26 -8.713 1.378 0.938 1.00 1.42 O ATOM 444 CB THR A 26 -7.390 -0.684 2.597 1.00 1.29 C ATOM 445 OG1 THR A 26 -7.126 -1.950 3.186 1.00 2.04 O ATOM 446 CG2 THR A 26 -8.393 0.083 3.459 1.00 1.90 C ATOM 0 H THR A 26 -6.091 -1.722 0.627 1.00 1.30 H new ATOM 0 HA THR A 26 -8.965 -1.324 1.273 1.00 1.34 H new ATOM 0 HB THR A 26 -6.463 -0.114 2.529 1.00 1.29 H new ATOM 0 HG1 THR A 26 -6.753 -1.822 4.083 1.00 2.04 H new ATOM 0 HG21 THR A 26 -7.980 0.227 4.457 1.00 1.90 H new ATOM 0 HG22 THR A 26 -8.594 1.054 3.006 1.00 1.90 H new ATOM 0 HG23 THR A 26 -9.321 -0.484 3.529 1.00 1.90 H new ATOM 454 N HIS A 27 -7.401 0.596 -0.643 1.00 1.23 N ATOM 455 CA HIS A 27 -7.445 1.887 -1.385 1.00 1.26 C ATOM 456 C HIS A 27 -8.562 1.839 -2.429 1.00 1.44 C ATOM 457 O HIS A 27 -9.198 2.834 -2.716 1.00 1.63 O ATOM 458 CB HIS A 27 -6.104 2.116 -2.087 1.00 1.19 C ATOM 459 CG HIS A 27 -5.294 3.113 -1.306 1.00 1.04 C ATOM 460 ND1 HIS A 27 -5.795 4.354 -0.950 1.00 0.96 N ATOM 461 CD2 HIS A 27 -4.016 3.066 -0.804 1.00 0.99 C ATOM 462 CE1 HIS A 27 -4.834 5.000 -0.266 1.00 0.88 C ATOM 463 NE2 HIS A 27 -3.727 4.260 -0.147 1.00 0.89 N ATOM 0 H HIS A 27 -6.837 -0.135 -1.076 1.00 1.23 H new ATOM 0 HA HIS A 27 -7.636 2.701 -0.686 1.00 1.26 H new ATOM 0 HB2 HIS A 27 -5.560 1.175 -2.171 1.00 1.19 H new ATOM 0 HB3 HIS A 27 -6.270 2.480 -3.101 1.00 1.19 H new ATOM 0 HD1 HIS A 27 -6.725 4.713 -1.167 1.00 0.96 H new ATOM 0 HD2 HIS A 27 -3.339 2.231 -0.904 1.00 0.99 H new ATOM 0 HE1 HIS A 27 -4.943 5.996 0.138 1.00 0.88 H new ATOM 471 N THR A 28 -8.805 0.692 -3.002 1.00 1.46 N ATOM 472 CA THR A 28 -9.880 0.588 -4.029 1.00 1.66 C ATOM 473 C THR A 28 -10.832 -0.551 -3.663 1.00 1.07 C ATOM 474 O THR A 28 -10.962 -1.520 -4.385 1.00 1.71 O ATOM 475 CB THR A 28 -9.252 0.310 -5.397 1.00 2.76 C ATOM 476 OG1 THR A 28 -8.027 1.022 -5.507 1.00 3.54 O ATOM 477 CG2 THR A 28 -10.209 0.761 -6.501 1.00 3.45 C ATOM 0 H THR A 28 -8.307 -0.176 -2.804 1.00 1.46 H new ATOM 0 HA THR A 28 -10.436 1.525 -4.067 1.00 1.66 H new ATOM 0 HB THR A 28 -9.062 -0.758 -5.500 1.00 2.76 H new ATOM 0 HG1 THR A 28 -8.213 1.977 -5.625 1.00 3.54 H new ATOM 0 HG21 THR A 28 -9.761 0.563 -7.475 1.00 3.45 H new ATOM 0 HG22 THR A 28 -11.147 0.213 -6.415 1.00 3.45 H new ATOM 0 HG23 THR A 28 -10.402 1.829 -6.401 1.00 3.45 H new ATOM 485 N GLY A 29 -11.501 -0.444 -2.548 1.00 1.29 N ATOM 486 CA GLY A 29 -12.445 -1.522 -2.141 1.00 2.39 C ATOM 487 C GLY A 29 -13.816 -1.264 -2.771 1.00 2.77 C ATOM 488 O GLY A 29 -13.926 -1.014 -3.955 1.00 3.44 O ATOM 0 H GLY A 29 -11.435 0.343 -1.902 1.00 1.29 H new ATOM 0 HA2 GLY A 29 -12.064 -2.493 -2.458 1.00 2.39 H new ATOM 0 HA3 GLY A 29 -12.532 -1.553 -1.055 1.00 2.39 H new ATOM 492 N GLU A 30 -14.862 -1.319 -1.991 1.00 3.05 N ATOM 493 CA GLU A 30 -16.222 -1.075 -2.549 1.00 4.02 C ATOM 494 C GLU A 30 -16.370 -1.814 -3.881 1.00 4.26 C ATOM 495 O GLU A 30 -16.226 -1.237 -4.941 1.00 4.39 O ATOM 496 CB GLU A 30 -16.419 0.426 -2.774 1.00 4.83 C ATOM 497 CG GLU A 30 -16.445 1.147 -1.425 1.00 5.56 C ATOM 498 CD GLU A 30 -15.148 1.938 -1.244 1.00 6.44 C ATOM 499 OE1 GLU A 30 -14.777 2.648 -2.164 1.00 6.78 O ATOM 500 OE2 GLU A 30 -14.548 1.819 -0.189 1.00 7.01 O ATOM 0 H GLU A 30 -14.833 -1.522 -0.992 1.00 3.05 H new ATOM 0 HA GLU A 30 -16.972 -1.440 -1.847 1.00 4.02 H new ATOM 0 HB2 GLU A 30 -15.613 0.820 -3.393 1.00 4.83 H new ATOM 0 HB3 GLU A 30 -17.350 0.604 -3.311 1.00 4.83 H new ATOM 0 HG2 GLU A 30 -17.303 1.818 -1.376 1.00 5.56 H new ATOM 0 HG3 GLU A 30 -16.559 0.425 -0.617 1.00 5.56 H new ATOM 507 N LYS A 31 -16.659 -3.086 -3.837 1.00 4.85 N ATOM 508 CA LYS A 31 -16.817 -3.858 -5.102 1.00 5.58 C ATOM 509 C LYS A 31 -18.169 -4.575 -5.095 1.00 6.27 C ATOM 510 O LYS A 31 -18.857 -4.491 -4.092 1.00 6.66 O ATOM 511 CB LYS A 31 -15.694 -4.891 -5.214 1.00 6.15 C ATOM 512 CG LYS A 31 -15.761 -5.849 -4.023 1.00 6.70 C ATOM 513 CD LYS A 31 -14.346 -6.293 -3.645 1.00 7.60 C ATOM 514 CE LYS A 31 -13.812 -7.257 -4.707 1.00 8.36 C ATOM 515 NZ LYS A 31 -12.363 -7.507 -4.466 1.00 8.96 N ATOM 516 OXT LYS A 31 -18.492 -5.197 -6.094 1.00 6.71 O ATOM 0 H LYS A 31 -16.792 -3.624 -2.980 1.00 4.85 H new ATOM 0 HA LYS A 31 -16.770 -3.177 -5.952 1.00 5.58 H new ATOM 0 HB2 LYS A 31 -15.788 -5.447 -6.147 1.00 6.15 H new ATOM 0 HB3 LYS A 31 -14.726 -4.390 -5.238 1.00 6.15 H new ATOM 0 HG2 LYS A 31 -16.239 -5.359 -3.175 1.00 6.70 H new ATOM 0 HG3 LYS A 31 -16.371 -6.717 -4.274 1.00 6.70 H new ATOM 0 HD2 LYS A 31 -13.691 -5.426 -3.564 1.00 7.60 H new ATOM 0 HD3 LYS A 31 -14.354 -6.779 -2.669 1.00 7.60 H new ATOM 0 HE2 LYS A 31 -14.365 -8.196 -4.672 1.00 8.36 H new ATOM 0 HE3 LYS A 31 -13.959 -6.837 -5.702 1.00 8.36 H new ATOM 0 HZ1 LYS A 31 -11.999 -8.162 -5.187 1.00 8.96 H new ATOM 0 HZ2 LYS A 31 -11.842 -6.609 -4.520 1.00 8.96 H new ATOM 0 HZ3 LYS A 31 -12.235 -7.925 -3.522 1.00 8.96 H new TER 530 LYS A 31 HETATM 531 ZN ZN A 32 -1.783 3.781 0.562 1.00 0.72 ZN CONECT 83 531 CONECT 163 531 CONECT 386 531 CONECT 463 531 CONECT 531 83 163 386 463 END