USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 450 hydrogens (0 hets) HEADER HYDROLASE 13-JUL-09 2WNM TITLE SOLUTION STRUCTURE OF GP2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: GENE 2; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: GP2 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE T7; SOURCE 3 ORGANISM_TAXID: 10760; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 EXPRESSION_SYSTEM_VECTOR: PET33B KEYWDS SMALL PROTEIN INHIBNTOR BACTERIAL RNA POLYMERASE, HYDROLASE EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR B.CAMARA,M.LIU,A.SHADRINC,B.LIU,P.SIMPSON,R.WEINZIERL, AUTHOR 2 K.SEVERINOVC,E.COTA,S.MATTHEWS,S.R.WIGNESHWERARAJ REVDAT 1 16-FEB-10 2WNM 0 JRNL AUTH B.CAMARA,M.LIU,J.REYNOLDS,A.SHADRIN,B.LIU,K.KWOK, JRNL AUTH 2 P.SIMPSON,R.WEINZIERL,K.SEVERINOV,E.COTA, JRNL AUTH 3 S.MATTHEWS,S.R.WIGNESHWERARAJ JRNL TITL T7 PHAGE PROTEIN GP2 INHIBITS THE ESCHERICHIA COLI JRNL TITL 2 RNA POLYMERASE BY ANTAGONIZING STABLE DNA STRAND JRNL TITL 3 SEPARATION NEAR THE TRANSCRIPTION START SITE. JRNL REF PROC.NATL.ACAD.SCI.USA V. 107 2247 2010 JRNL REFN ISSN 0027-8424 JRNL PMID 20133868 JRNL DOI 10.1073/PNAS.0907908107 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES,PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2WNM COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 13-JUL-09. REMARK 100 THE PDBE ID CODE IS EBI-40361. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310.0 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 : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : CNS REMARK 210 METHOD USED : ARIA REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : REPRESENTATIVE STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NONE 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 MET A 21 REMARK 465 SER A 22 REMARK 465 ASN A 23 REMARK 465 VAL A 24 REMARK 465 ASN A 25 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 HG3 GLU A 41 - HB3 SER A 46 1.51 REMARK 500 HA LEU A 60 - HG22 VAL A 77 1.54 REMARK 500 REMARK 500 REMARK: NULL 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 SER A 30 38.52 -81.02 REMARK 500 ASP A 32 -32.18 73.38 REMARK 500 VAL A 81 55.48 32.92 REMARK 500 REMARK 500 REMARK: NULL DBREF 2WNM A 21 84 UNP Q6WYQ8 Q6WYQ8_BPT7 1 64 SEQRES 1 A 64 MET SER ASN VAL ASN THR GLY SER LEU SER VAL ASP ASN SEQRES 2 A 64 LYS LYS PHE TRP ALA THR VAL GLU SER SER GLU HIS SER SEQRES 3 A 64 PHE GLU VAL PRO ILE TYR ALA GLU THR LEU ASP GLU ALA SEQRES 4 A 64 LEU GLU LEU ALA GLU TRP GLN TYR VAL PRO ALA GLY PHE SEQRES 5 A 64 GLU VAL THR ARG VAL ARG PRO CYS VAL ALA PRO LYS HELIX 1 1 THR A 55 TYR A 67 1 13 SHEET 1 AA 3 SER A 46 TYR A 52 0 SHEET 2 AA 3 LYS A 35 GLU A 41 -1 O PHE A 36 N ILE A 51 SHEET 3 AA 3 GLU A 73 PRO A 79 -1 O GLU A 73 N GLU A 41 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 30 SER OG : rot 105:sc= 0.663 USER MOD Set 1.2: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 80 CYS SG : rot -28:sc= 0.313 USER MOD Single : A 26 THR OG1 : rot -27:sc= 0.356 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.455 K(o=-0.45,f=-6.6!) USER MOD Single : A 34 LYS NZ :NH3+ -169:sc= -0.0247 (180deg=-0.219) USER MOD Single : A 39 THR OG1 : rot -51:sc= -0.114 USER MOD Single : A 42 SER OG : rot 90:sc= 1.28 USER MOD Single : A 43 SER OG : rot 180:sc= 0.00688 USER MOD Single : A 45 HIS :FLIP no HD1:sc= -2.41! F(o=-3.1,f=-2.4!) USER MOD Single : A 46 SER OG : rot 37:sc= 0.153 USER MOD Single : A 52 TYR OH : rot -27:sc= -0.103 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 66 GLN : amide:sc= -0.0303 X(o=-0.03,f=-0.086) USER MOD Single : A 67 TYR OH : rot -32:sc= -0.177 USER MOD Single : A 75 THR OG1 : rot 150:sc= -1.27 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 26 -7.584 -12.049 10.876 1.00 0.00 N ATOM 2 CA THR A 26 -8.516 -11.878 9.743 1.00 0.00 C ATOM 3 C THR A 26 -7.762 -11.754 8.427 1.00 0.00 C ATOM 4 O THR A 26 -6.977 -10.825 8.232 1.00 0.00 O ATOM 5 CB THR A 26 -9.398 -10.632 9.942 1.00 0.00 C ATOM 6 OG1 THR A 26 -8.616 -9.562 10.489 1.00 0.00 O ATOM 7 CG2 THR A 26 -10.571 -10.934 10.862 1.00 0.00 C ATOM 0 HA THR A 26 -9.149 -12.765 9.707 1.00 0.00 H new ATOM 0 HB THR A 26 -9.792 -10.335 8.970 1.00 0.00 H new ATOM 0 HG1 THR A 26 -7.870 -9.933 11.005 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.177 -10.037 10.985 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.180 -11.726 10.427 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.197 -11.256 11.834 1.00 0.00 H new ATOM 17 N GLY A 27 -7.989 -12.706 7.534 1.00 0.00 N ATOM 18 CA GLY A 27 -7.376 -12.659 6.222 1.00 0.00 C ATOM 19 C GLY A 27 -8.030 -11.632 5.330 1.00 0.00 C ATOM 20 O GLY A 27 -7.398 -11.088 4.426 1.00 0.00 O ATOM 0 H GLY A 27 -8.590 -13.514 7.696 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.316 -12.427 6.325 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.444 -13.641 5.755 1.00 0.00 H new ATOM 24 N SER A 28 -9.302 -11.372 5.588 1.00 0.00 N ATOM 25 CA SER A 28 -10.041 -10.355 4.864 1.00 0.00 C ATOM 26 C SER A 28 -10.016 -9.043 5.642 1.00 0.00 C ATOM 27 O SER A 28 -10.926 -8.745 6.413 1.00 0.00 O ATOM 28 CB SER A 28 -11.478 -10.821 4.644 1.00 0.00 C ATOM 29 OG SER A 28 -11.503 -12.092 4.012 1.00 0.00 O ATOM 0 H SER A 28 -9.847 -11.858 6.301 1.00 0.00 H new ATOM 0 HA SER A 28 -9.574 -10.191 3.893 1.00 0.00 H new ATOM 0 HB2 SER A 28 -11.998 -10.875 5.600 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.011 -10.094 4.031 1.00 0.00 H new ATOM 0 HG SER A 28 -12.432 -12.374 3.881 1.00 0.00 H new ATOM 35 N LEU A 29 -8.958 -8.273 5.448 1.00 0.00 N ATOM 36 CA LEU A 29 -8.783 -7.027 6.174 1.00 0.00 C ATOM 37 C LEU A 29 -9.210 -5.846 5.311 1.00 0.00 C ATOM 38 O LEU A 29 -9.320 -4.719 5.794 1.00 0.00 O ATOM 39 CB LEU A 29 -7.322 -6.869 6.608 1.00 0.00 C ATOM 40 CG LEU A 29 -7.061 -5.750 7.621 1.00 0.00 C ATOM 41 CD1 LEU A 29 -7.761 -6.046 8.938 1.00 0.00 C ATOM 42 CD2 LEU A 29 -5.567 -5.549 7.838 1.00 0.00 C ATOM 0 H LEU A 29 -8.207 -8.490 4.793 1.00 0.00 H new ATOM 0 HA LEU A 29 -9.412 -7.050 7.064 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.983 -7.812 7.037 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.714 -6.685 5.722 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.470 -4.824 7.216 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.563 -5.240 9.644 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.835 -6.126 8.769 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.387 -6.985 9.346 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.409 -4.749 8.561 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.127 -6.472 8.215 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.095 -5.282 6.893 1.00 0.00 H new ATOM 54 N SER A 30 -9.475 -6.112 4.035 1.00 0.00 N ATOM 55 CA SER A 30 -9.877 -5.073 3.091 1.00 0.00 C ATOM 56 C SER A 30 -11.368 -4.762 3.233 1.00 0.00 C ATOM 57 O SER A 30 -12.071 -4.514 2.256 1.00 0.00 O ATOM 58 CB SER A 30 -9.578 -5.539 1.670 1.00 0.00 C ATOM 59 OG SER A 30 -8.586 -6.550 1.666 1.00 0.00 O ATOM 0 H SER A 30 -9.418 -7.046 3.628 1.00 0.00 H new ATOM 0 HA SER A 30 -9.315 -4.164 3.306 1.00 0.00 H new ATOM 0 HB2 SER A 30 -10.490 -5.917 1.208 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.243 -4.694 1.069 1.00 0.00 H new ATOM 0 HG SER A 30 -9.006 -7.420 1.500 1.00 0.00 H new ATOM 65 N VAL A 31 -11.828 -4.765 4.467 1.00 0.00 N ATOM 66 CA VAL A 31 -13.245 -4.621 4.771 1.00 0.00 C ATOM 67 C VAL A 31 -13.737 -3.185 4.571 1.00 0.00 C ATOM 68 O VAL A 31 -13.740 -2.376 5.504 1.00 0.00 O ATOM 69 CB VAL A 31 -13.568 -5.105 6.204 1.00 0.00 C ATOM 70 CG1 VAL A 31 -13.504 -6.620 6.275 1.00 0.00 C ATOM 71 CG2 VAL A 31 -12.618 -4.491 7.225 1.00 0.00 C ATOM 0 H VAL A 31 -11.234 -4.867 5.290 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.779 -5.255 4.063 1.00 0.00 H new ATOM 0 HB VAL A 31 -14.579 -4.779 6.447 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -13.733 -6.947 7.289 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.230 -7.048 5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -12.503 -6.955 6.004 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.872 -4.852 8.222 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.593 -4.776 6.986 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -12.708 -3.405 7.198 1.00 0.00 H new ATOM 81 N ASP A 32 -14.113 -2.877 3.325 1.00 0.00 N ATOM 82 CA ASP A 32 -14.729 -1.594 2.951 1.00 0.00 C ATOM 83 C ASP A 32 -13.727 -0.444 2.944 1.00 0.00 C ATOM 84 O ASP A 32 -13.860 0.497 2.160 1.00 0.00 O ATOM 85 CB ASP A 32 -15.915 -1.263 3.857 1.00 0.00 C ATOM 86 CG ASP A 32 -17.217 -1.826 3.330 1.00 0.00 C ATOM 87 OD1 ASP A 32 -18.034 -1.037 2.806 1.00 0.00 O ATOM 88 OD2 ASP A 32 -17.425 -3.054 3.423 1.00 0.00 O ATOM 0 H ASP A 32 -13.998 -3.516 2.538 1.00 0.00 H new ATOM 0 HA ASP A 32 -15.092 -1.713 1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -15.728 -1.659 4.855 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -16.003 -0.181 3.955 1.00 0.00 H new ATOM 93 N ASN A 33 -12.738 -0.509 3.818 1.00 0.00 N ATOM 94 CA ASN A 33 -11.669 0.472 3.824 1.00 0.00 C ATOM 95 C ASN A 33 -10.834 0.293 2.564 1.00 0.00 C ATOM 96 O ASN A 33 -10.672 -0.829 2.074 1.00 0.00 O ATOM 97 CB ASN A 33 -10.790 0.297 5.063 1.00 0.00 C ATOM 98 CG ASN A 33 -9.996 1.545 5.411 1.00 0.00 C ATOM 99 OD1 ASN A 33 -9.689 2.370 4.551 1.00 0.00 O ATOM 100 ND2 ASN A 33 -9.645 1.680 6.680 1.00 0.00 N ATOM 0 H ASN A 33 -12.654 -1.232 4.533 1.00 0.00 H new ATOM 0 HA ASN A 33 -12.096 1.475 3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -11.418 0.025 5.911 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.101 -0.531 4.898 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -9.100 2.490 6.975 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.919 0.974 7.363 1.00 0.00 H new ATOM 107 N LYS A 34 -10.320 1.386 2.032 1.00 0.00 N ATOM 108 CA LYS A 34 -9.529 1.334 0.816 1.00 0.00 C ATOM 109 C LYS A 34 -8.156 0.748 1.100 1.00 0.00 C ATOM 110 O LYS A 34 -7.200 1.472 1.372 1.00 0.00 O ATOM 111 CB LYS A 34 -9.381 2.723 0.214 1.00 0.00 C ATOM 112 CG LYS A 34 -10.680 3.320 -0.303 1.00 0.00 C ATOM 113 CD LYS A 34 -11.216 2.551 -1.498 1.00 0.00 C ATOM 114 CE LYS A 34 -12.488 3.186 -2.043 1.00 0.00 C ATOM 115 NZ LYS A 34 -13.572 3.253 -1.022 1.00 0.00 N ATOM 0 H LYS A 34 -10.436 2.321 2.423 1.00 0.00 H new ATOM 0 HA LYS A 34 -10.047 0.694 0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -8.962 3.390 0.967 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -8.664 2.677 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -11.424 3.318 0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -10.516 4.360 -0.584 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -10.459 2.520 -2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.418 1.520 -1.208 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -12.265 4.192 -2.399 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -12.837 2.614 -2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -14.467 3.516 -1.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -13.677 2.324 -0.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -13.329 3.965 -0.304 1.00 0.00 H new ATOM 129 N LYS A 35 -8.077 -0.569 1.060 1.00 0.00 N ATOM 130 CA LYS A 35 -6.825 -1.256 1.285 1.00 0.00 C ATOM 131 C LYS A 35 -5.950 -1.164 0.049 1.00 0.00 C ATOM 132 O LYS A 35 -6.391 -1.443 -1.071 1.00 0.00 O ATOM 133 CB LYS A 35 -7.074 -2.724 1.628 1.00 0.00 C ATOM 134 CG LYS A 35 -5.847 -3.459 2.150 1.00 0.00 C ATOM 135 CD LYS A 35 -6.121 -4.943 2.278 1.00 0.00 C ATOM 136 CE LYS A 35 -5.110 -5.635 3.172 1.00 0.00 C ATOM 137 NZ LYS A 35 -5.355 -7.100 3.239 1.00 0.00 N ATOM 0 H LYS A 35 -8.869 -1.183 0.873 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.317 -0.779 2.123 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.864 -2.782 2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.440 -3.237 0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.006 -3.297 1.475 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.560 -3.053 3.120 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.123 -5.093 2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.103 -5.401 1.289 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.104 -5.450 2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.159 -5.211 4.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -4.646 -7.543 3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.306 -7.276 3.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.284 -7.508 2.285 1.00 0.00 H new ATOM 151 N PHE A 36 -4.723 -0.758 0.261 1.00 0.00 N ATOM 152 CA PHE A 36 -3.740 -0.680 -0.793 1.00 0.00 C ATOM 153 C PHE A 36 -2.528 -1.519 -0.420 1.00 0.00 C ATOM 154 O PHE A 36 -2.312 -1.828 0.747 1.00 0.00 O ATOM 155 CB PHE A 36 -3.326 0.778 -1.035 1.00 0.00 C ATOM 156 CG PHE A 36 -4.398 1.607 -1.671 1.00 0.00 C ATOM 157 CD1 PHE A 36 -4.532 1.644 -3.040 1.00 0.00 C ATOM 158 CD2 PHE A 36 -5.273 2.347 -0.895 1.00 0.00 C ATOM 159 CE1 PHE A 36 -5.518 2.397 -3.635 1.00 0.00 C ATOM 160 CE2 PHE A 36 -6.262 3.107 -1.480 1.00 0.00 C ATOM 161 CZ PHE A 36 -6.388 3.133 -2.855 1.00 0.00 C ATOM 0 H PHE A 36 -4.375 -0.470 1.176 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.175 -1.068 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.045 1.230 -0.084 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -2.440 0.795 -1.670 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -3.853 1.074 -3.657 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.179 2.328 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.611 2.412 -4.711 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.938 3.682 -0.864 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.163 3.726 -3.318 1.00 0.00 H new ATOM 171 N TRP A 37 -1.760 -1.904 -1.412 1.00 0.00 N ATOM 172 CA TRP A 37 -0.535 -2.638 -1.196 1.00 0.00 C ATOM 173 C TRP A 37 0.631 -1.851 -1.738 1.00 0.00 C ATOM 174 O TRP A 37 0.792 -1.725 -2.953 1.00 0.00 O ATOM 175 CB TRP A 37 -0.583 -4.001 -1.875 1.00 0.00 C ATOM 176 CG TRP A 37 -1.506 -4.963 -1.209 1.00 0.00 C ATOM 177 CD1 TRP A 37 -2.698 -5.422 -1.686 1.00 0.00 C ATOM 178 CD2 TRP A 37 -1.315 -5.573 0.069 1.00 0.00 C ATOM 179 NE1 TRP A 37 -3.254 -6.299 -0.787 1.00 0.00 N ATOM 180 CE2 TRP A 37 -2.423 -6.405 0.300 1.00 0.00 C ATOM 181 CE3 TRP A 37 -0.311 -5.501 1.040 1.00 0.00 C ATOM 182 CZ2 TRP A 37 -2.553 -7.160 1.462 1.00 0.00 C ATOM 183 CZ3 TRP A 37 -0.447 -6.250 2.192 1.00 0.00 C ATOM 184 CH2 TRP A 37 -1.561 -7.069 2.392 1.00 0.00 C ATOM 0 H TRP A 37 -1.967 -1.717 -2.393 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.416 -2.790 -0.123 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -0.892 -3.871 -2.912 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.421 -4.425 -1.893 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -3.139 -5.138 -2.630 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -4.139 -6.791 -0.908 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.554 -4.872 0.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -3.411 -7.796 1.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.320 -6.202 2.951 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -1.638 -7.643 3.304 1.00 0.00 H new ATOM 195 N ALA A 38 1.418 -1.293 -0.848 1.00 0.00 N ATOM 196 CA ALA A 38 2.598 -0.574 -1.259 1.00 0.00 C ATOM 197 C ALA A 38 3.774 -1.522 -1.334 1.00 0.00 C ATOM 198 O ALA A 38 4.191 -2.099 -0.328 1.00 0.00 O ATOM 199 CB ALA A 38 2.887 0.579 -0.323 1.00 0.00 C ATOM 0 H ALA A 38 1.263 -1.323 0.160 1.00 0.00 H new ATOM 0 HA ALA A 38 2.424 -0.153 -2.249 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.782 1.103 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.042 1.268 -0.322 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.045 0.198 0.686 1.00 0.00 H new ATOM 205 N THR A 39 4.274 -1.703 -2.540 1.00 0.00 N ATOM 206 CA THR A 39 5.405 -2.565 -2.779 1.00 0.00 C ATOM 207 C THR A 39 6.673 -1.926 -2.227 1.00 0.00 C ATOM 208 O THR A 39 7.276 -1.064 -2.864 1.00 0.00 O ATOM 209 CB THR A 39 5.579 -2.840 -4.286 1.00 0.00 C ATOM 210 OG1 THR A 39 4.326 -3.237 -4.865 1.00 0.00 O ATOM 211 CG2 THR A 39 6.617 -3.924 -4.523 1.00 0.00 C ATOM 0 H THR A 39 3.905 -1.255 -3.379 1.00 0.00 H new ATOM 0 HA THR A 39 5.223 -3.512 -2.271 1.00 0.00 H new ATOM 0 HB THR A 39 5.921 -1.920 -4.760 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.936 -3.963 -4.335 1.00 0.00 H new ATOM 0 HG21 THR A 39 6.722 -4.100 -5.594 1.00 0.00 H new ATOM 0 HG22 THR A 39 7.575 -3.606 -4.112 1.00 0.00 H new ATOM 0 HG23 THR A 39 6.300 -4.845 -4.033 1.00 0.00 H new ATOM 219 N VAL A 40 7.053 -2.334 -1.030 1.00 0.00 N ATOM 220 CA VAL A 40 8.284 -1.865 -0.422 1.00 0.00 C ATOM 221 C VAL A 40 9.406 -2.804 -0.835 1.00 0.00 C ATOM 222 O VAL A 40 9.547 -3.904 -0.306 1.00 0.00 O ATOM 223 CB VAL A 40 8.188 -1.800 1.116 1.00 0.00 C ATOM 224 CG1 VAL A 40 8.903 -0.566 1.644 1.00 0.00 C ATOM 225 CG2 VAL A 40 6.740 -1.802 1.576 1.00 0.00 C ATOM 0 H VAL A 40 6.524 -2.992 -0.458 1.00 0.00 H new ATOM 0 HA VAL A 40 8.479 -0.850 -0.768 1.00 0.00 H new ATOM 0 HB VAL A 40 8.675 -2.689 1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 40 8.825 -0.537 2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 40 9.954 -0.604 1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 40 8.444 0.329 1.223 1.00 0.00 H new ATOM 0 HG21 VAL A 40 6.704 -1.756 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.224 -0.937 1.159 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.251 -2.715 1.235 1.00 0.00 H new ATOM 235 N GLU A 41 10.194 -2.357 -1.783 1.00 0.00 N ATOM 236 CA GLU A 41 11.125 -3.217 -2.491 1.00 0.00 C ATOM 237 C GLU A 41 12.554 -3.003 -2.015 1.00 0.00 C ATOM 238 O GLU A 41 12.930 -1.904 -1.611 1.00 0.00 O ATOM 239 CB GLU A 41 11.048 -2.923 -3.992 1.00 0.00 C ATOM 240 CG GLU A 41 11.607 -4.029 -4.867 1.00 0.00 C ATOM 241 CD GLU A 41 11.320 -3.802 -6.335 1.00 0.00 C ATOM 242 OE1 GLU A 41 12.193 -3.250 -7.036 1.00 0.00 O ATOM 243 OE2 GLU A 41 10.221 -4.179 -6.796 1.00 0.00 O ATOM 0 H GLU A 41 10.211 -1.384 -2.090 1.00 0.00 H new ATOM 0 HA GLU A 41 10.848 -4.252 -2.290 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.007 -2.749 -4.265 1.00 0.00 H new ATOM 0 HB3 GLU A 41 11.590 -2.001 -4.199 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.684 -4.099 -4.716 1.00 0.00 H new ATOM 0 HG3 GLU A 41 11.180 -4.983 -4.559 1.00 0.00 H new ATOM 250 N SER A 42 13.335 -4.068 -2.047 1.00 0.00 N ATOM 251 CA SER A 42 14.771 -3.971 -1.874 1.00 0.00 C ATOM 252 C SER A 42 15.447 -4.805 -2.959 1.00 0.00 C ATOM 253 O SER A 42 14.761 -5.370 -3.816 1.00 0.00 O ATOM 254 CB SER A 42 15.198 -4.439 -0.478 1.00 0.00 C ATOM 255 OG SER A 42 14.972 -5.827 -0.299 1.00 0.00 O ATOM 0 H SER A 42 12.993 -5.018 -2.193 1.00 0.00 H new ATOM 0 HA SER A 42 15.076 -2.929 -1.965 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.255 -4.220 -0.328 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.646 -3.880 0.278 1.00 0.00 H new ATOM 0 HG SER A 42 15.767 -6.327 -0.580 1.00 0.00 H new ATOM 261 N SER A 43 16.767 -4.882 -2.942 1.00 0.00 N ATOM 262 CA SER A 43 17.496 -5.625 -3.963 1.00 0.00 C ATOM 263 C SER A 43 17.130 -7.111 -3.943 1.00 0.00 C ATOM 264 O SER A 43 16.957 -7.734 -4.994 1.00 0.00 O ATOM 265 CB SER A 43 18.996 -5.451 -3.745 1.00 0.00 C ATOM 266 OG SER A 43 19.307 -4.094 -3.465 1.00 0.00 O ATOM 0 H SER A 43 17.357 -4.442 -2.236 1.00 0.00 H new ATOM 0 HA SER A 43 17.218 -5.229 -4.940 1.00 0.00 H new ATOM 0 HB2 SER A 43 19.325 -6.083 -2.920 1.00 0.00 H new ATOM 0 HB3 SER A 43 19.538 -5.778 -4.632 1.00 0.00 H new ATOM 0 HG SER A 43 20.273 -4.002 -3.326 1.00 0.00 H new ATOM 272 N GLU A 44 16.999 -7.671 -2.748 1.00 0.00 N ATOM 273 CA GLU A 44 16.774 -9.104 -2.596 1.00 0.00 C ATOM 274 C GLU A 44 15.313 -9.478 -2.835 1.00 0.00 C ATOM 275 O GLU A 44 15.014 -10.458 -3.518 1.00 0.00 O ATOM 276 CB GLU A 44 17.182 -9.569 -1.198 1.00 0.00 C ATOM 277 CG GLU A 44 18.444 -8.912 -0.670 1.00 0.00 C ATOM 278 CD GLU A 44 18.144 -7.726 0.228 1.00 0.00 C ATOM 279 OE1 GLU A 44 18.628 -7.708 1.381 1.00 0.00 O ATOM 280 OE2 GLU A 44 17.405 -6.817 -0.204 1.00 0.00 O ATOM 0 H GLU A 44 17.045 -7.156 -1.869 1.00 0.00 H new ATOM 0 HA GLU A 44 17.389 -9.601 -3.346 1.00 0.00 H new ATOM 0 HB2 GLU A 44 16.364 -9.367 -0.507 1.00 0.00 H new ATOM 0 HB3 GLU A 44 17.327 -10.649 -1.214 1.00 0.00 H new ATOM 0 HG2 GLU A 44 19.028 -9.646 -0.115 1.00 0.00 H new ATOM 0 HG3 GLU A 44 19.058 -8.584 -1.509 1.00 0.00 H new ATOM 287 N HIS A 45 14.405 -8.698 -2.269 1.00 0.00 N ATOM 288 CA HIS A 45 12.987 -9.044 -2.286 1.00 0.00 C ATOM 289 C HIS A 45 12.117 -7.801 -2.256 1.00 0.00 C ATOM 290 O HIS A 45 12.475 -6.794 -1.649 1.00 0.00 O ATOM 291 CB HIS A 45 12.619 -9.981 -1.108 1.00 0.00 C ATOM 292 CG HIS A 45 13.065 -9.528 0.261 1.00 0.00 C ATOM 293 ND1 HIS A 45 14.138 -8.799 0.659 1.00 0.00 N flip ATOM 294 CD2 HIS A 45 12.401 -9.876 1.422 1.00 0.00 C flip ATOM 295 CE1 HIS A 45 14.101 -8.724 2.024 1.00 0.00 C flip ATOM 296 NE2 HIS A 45 13.045 -9.378 2.463 1.00 0.00 N flip ATOM 0 H HIS A 45 14.621 -7.822 -1.792 1.00 0.00 H new ATOM 0 HA HIS A 45 12.798 -9.576 -3.218 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.536 -10.105 -1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.050 -10.963 -1.302 1.00 0.00 H new ATOM 0 HD2 HIS A 45 11.496 -10.464 1.471 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.822 -8.211 2.643 1.00 0.00 H new ATOM 0 HE2 HIS A 45 12.771 -9.482 3.440 1.00 0.00 H new ATOM 305 N SER A 46 10.980 -7.877 -2.924 1.00 0.00 N ATOM 306 CA SER A 46 10.010 -6.807 -2.894 1.00 0.00 C ATOM 307 C SER A 46 8.885 -7.187 -1.953 1.00 0.00 C ATOM 308 O SER A 46 8.289 -8.257 -2.081 1.00 0.00 O ATOM 309 CB SER A 46 9.466 -6.525 -4.297 1.00 0.00 C ATOM 310 OG SER A 46 8.959 -7.705 -4.904 1.00 0.00 O ATOM 0 H SER A 46 10.708 -8.676 -3.497 1.00 0.00 H new ATOM 0 HA SER A 46 10.491 -5.896 -2.537 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.676 -5.776 -4.239 1.00 0.00 H new ATOM 0 HB3 SER A 46 10.258 -6.106 -4.918 1.00 0.00 H new ATOM 0 HG SER A 46 8.517 -8.258 -4.226 1.00 0.00 H new ATOM 316 N PHE A 47 8.623 -6.336 -0.989 1.00 0.00 N ATOM 317 CA PHE A 47 7.605 -6.614 -0.008 1.00 0.00 C ATOM 318 C PHE A 47 6.358 -5.811 -0.293 1.00 0.00 C ATOM 319 O PHE A 47 6.313 -5.019 -1.231 1.00 0.00 O ATOM 320 CB PHE A 47 8.109 -6.293 1.377 1.00 0.00 C ATOM 321 CG PHE A 47 7.801 -7.350 2.389 1.00 0.00 C ATOM 322 CD1 PHE A 47 8.330 -8.626 2.260 1.00 0.00 C ATOM 323 CD2 PHE A 47 6.987 -7.067 3.471 1.00 0.00 C ATOM 324 CE1 PHE A 47 8.047 -9.601 3.199 1.00 0.00 C ATOM 325 CE2 PHE A 47 6.700 -8.037 4.412 1.00 0.00 C ATOM 326 CZ PHE A 47 7.231 -9.307 4.276 1.00 0.00 C ATOM 0 H PHE A 47 9.102 -5.444 -0.864 1.00 0.00 H new ATOM 0 HA PHE A 47 7.362 -7.675 -0.063 1.00 0.00 H new ATOM 0 HB2 PHE A 47 9.188 -6.145 1.336 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.670 -5.350 1.704 1.00 0.00 H new ATOM 0 HD1 PHE A 47 8.967 -8.860 1.420 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.571 -6.076 3.581 1.00 0.00 H new ATOM 0 HE1 PHE A 47 8.463 -10.592 3.091 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.062 -7.804 5.252 1.00 0.00 H new ATOM 0 HZ PHE A 47 7.009 -10.068 5.010 1.00 0.00 H new ATOM 336 N GLU A 48 5.354 -6.026 0.522 1.00 0.00 N ATOM 337 CA GLU A 48 4.109 -5.289 0.419 1.00 0.00 C ATOM 338 C GLU A 48 3.446 -5.173 1.771 1.00 0.00 C ATOM 339 O GLU A 48 3.321 -6.154 2.504 1.00 0.00 O ATOM 340 CB GLU A 48 3.162 -5.930 -0.593 1.00 0.00 C ATOM 341 CG GLU A 48 3.125 -5.174 -1.908 1.00 0.00 C ATOM 342 CD GLU A 48 2.452 -5.932 -3.031 1.00 0.00 C ATOM 343 OE1 GLU A 48 2.298 -5.353 -4.125 1.00 0.00 O ATOM 344 OE2 GLU A 48 2.075 -7.108 -2.834 1.00 0.00 O ATOM 0 H GLU A 48 5.372 -6.714 1.275 1.00 0.00 H new ATOM 0 HA GLU A 48 4.345 -4.287 0.062 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.473 -6.959 -0.777 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.158 -5.971 -0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.604 -4.228 -1.758 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.145 -4.932 -2.206 1.00 0.00 H new ATOM 351 N VAL A 49 3.049 -3.963 2.098 1.00 0.00 N ATOM 352 CA VAL A 49 2.391 -3.686 3.359 1.00 0.00 C ATOM 353 C VAL A 49 1.080 -2.953 3.083 1.00 0.00 C ATOM 354 O VAL A 49 1.012 -2.111 2.182 1.00 0.00 O ATOM 355 CB VAL A 49 3.296 -2.844 4.295 1.00 0.00 C ATOM 356 CG1 VAL A 49 2.704 -2.759 5.692 1.00 0.00 C ATOM 357 CG2 VAL A 49 4.706 -3.415 4.349 1.00 0.00 C ATOM 0 H VAL A 49 3.172 -3.145 1.501 1.00 0.00 H new ATOM 0 HA VAL A 49 2.188 -4.629 3.866 1.00 0.00 H new ATOM 0 HB VAL A 49 3.351 -1.836 3.884 1.00 0.00 H new ATOM 0 HG11 VAL A 49 3.358 -2.163 6.329 1.00 0.00 H new ATOM 0 HG12 VAL A 49 1.721 -2.291 5.643 1.00 0.00 H new ATOM 0 HG13 VAL A 49 2.608 -3.762 6.108 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.320 -2.806 5.012 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.670 -4.438 4.725 1.00 0.00 H new ATOM 0 HG23 VAL A 49 5.139 -3.411 3.349 1.00 0.00 H new ATOM 367 N PRO A 50 0.008 -3.313 3.809 1.00 0.00 N ATOM 368 CA PRO A 50 -1.315 -2.717 3.616 1.00 0.00 C ATOM 369 C PRO A 50 -1.368 -1.223 3.942 1.00 0.00 C ATOM 370 O PRO A 50 -1.234 -0.812 5.094 1.00 0.00 O ATOM 371 CB PRO A 50 -2.213 -3.504 4.576 1.00 0.00 C ATOM 372 CG PRO A 50 -1.289 -4.100 5.578 1.00 0.00 C ATOM 373 CD PRO A 50 -0.001 -4.348 4.857 1.00 0.00 C ATOM 0 HA PRO A 50 -1.619 -2.777 2.571 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -2.944 -2.852 5.054 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -2.772 -4.277 4.048 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -1.140 -3.425 6.421 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.696 -5.028 5.980 1.00 0.00 H new ATOM 0 HD2 PRO A 50 0.857 -4.253 5.523 1.00 0.00 H new ATOM 0 HD3 PRO A 50 0.035 -5.351 4.432 1.00 0.00 H new ATOM 381 N ILE A 51 -1.575 -0.430 2.906 1.00 0.00 N ATOM 382 CA ILE A 51 -1.823 0.995 3.047 1.00 0.00 C ATOM 383 C ILE A 51 -3.321 1.219 3.161 1.00 0.00 C ATOM 384 O ILE A 51 -4.100 0.513 2.531 1.00 0.00 O ATOM 385 CB ILE A 51 -1.309 1.789 1.823 1.00 0.00 C ATOM 386 CG1 ILE A 51 0.210 1.704 1.702 1.00 0.00 C ATOM 387 CG2 ILE A 51 -1.745 3.243 1.903 1.00 0.00 C ATOM 388 CD1 ILE A 51 0.958 2.526 2.724 1.00 0.00 C ATOM 0 H ILE A 51 -1.576 -0.757 1.940 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.295 1.344 3.935 1.00 0.00 H new ATOM 0 HB ILE A 51 -1.747 1.338 0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 51 0.513 0.661 1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 51 0.503 2.031 0.704 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.373 3.783 1.032 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.834 3.296 1.925 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -1.342 3.694 2.810 1.00 0.00 H new ATOM 0 HD11 ILE A 51 2.031 2.411 2.569 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.687 3.576 2.616 1.00 0.00 H new ATOM 0 HD13 ILE A 51 0.697 2.186 3.726 1.00 0.00 H new ATOM 400 N TYR A 52 -3.729 2.172 3.972 1.00 0.00 N ATOM 401 CA TYR A 52 -5.127 2.540 4.032 1.00 0.00 C ATOM 402 C TYR A 52 -5.281 4.034 3.823 1.00 0.00 C ATOM 403 O TYR A 52 -4.818 4.842 4.628 1.00 0.00 O ATOM 404 CB TYR A 52 -5.752 2.088 5.347 1.00 0.00 C ATOM 405 CG TYR A 52 -5.967 0.596 5.399 1.00 0.00 C ATOM 406 CD1 TYR A 52 -7.087 0.022 4.809 1.00 0.00 C ATOM 407 CD2 TYR A 52 -5.047 -0.243 6.017 1.00 0.00 C ATOM 408 CE1 TYR A 52 -7.285 -1.342 4.837 1.00 0.00 C ATOM 409 CE2 TYR A 52 -5.241 -1.609 6.049 1.00 0.00 C ATOM 410 CZ TYR A 52 -6.359 -2.152 5.456 1.00 0.00 C ATOM 411 OH TYR A 52 -6.551 -3.512 5.483 1.00 0.00 O ATOM 0 H TYR A 52 -3.118 2.702 4.594 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.661 2.030 3.230 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -5.109 2.389 6.174 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -6.707 2.595 5.485 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -7.814 0.655 4.321 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -4.167 0.180 6.479 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -8.161 -1.773 4.376 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.520 -2.249 6.536 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.510 -3.708 5.435 1.00 0.00 H new ATOM 421 N ALA A 53 -5.907 4.380 2.716 1.00 0.00 N ATOM 422 CA ALA A 53 -6.069 5.762 2.300 1.00 0.00 C ATOM 423 C ALA A 53 -7.381 5.899 1.547 1.00 0.00 C ATOM 424 O ALA A 53 -8.174 4.966 1.534 1.00 0.00 O ATOM 425 CB ALA A 53 -4.897 6.186 1.428 1.00 0.00 C ATOM 0 H ALA A 53 -6.322 3.705 2.073 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.089 6.413 3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -5.028 7.224 1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -3.970 6.089 1.993 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -4.852 5.550 0.544 1.00 0.00 H new ATOM 431 N GLU A 54 -7.645 7.052 0.965 1.00 0.00 N ATOM 432 CA GLU A 54 -8.800 7.188 0.092 1.00 0.00 C ATOM 433 C GLU A 54 -8.406 6.936 -1.358 1.00 0.00 C ATOM 434 O GLU A 54 -8.949 6.049 -2.020 1.00 0.00 O ATOM 435 CB GLU A 54 -9.432 8.572 0.225 1.00 0.00 C ATOM 436 CG GLU A 54 -10.704 8.724 -0.590 1.00 0.00 C ATOM 437 CD GLU A 54 -11.433 10.010 -0.291 1.00 0.00 C ATOM 438 OE1 GLU A 54 -12.275 10.017 0.625 1.00 0.00 O ATOM 439 OE2 GLU A 54 -11.173 11.019 -0.978 1.00 0.00 O ATOM 0 H GLU A 54 -7.086 7.898 1.076 1.00 0.00 H new ATOM 0 HA GLU A 54 -9.535 6.443 0.396 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -9.654 8.764 1.275 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -8.712 9.326 -0.092 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.458 8.688 -1.651 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -11.364 7.881 -0.387 1.00 0.00 H new ATOM 446 N THR A 55 -7.452 7.720 -1.840 1.00 0.00 N ATOM 447 CA THR A 55 -7.014 7.627 -3.219 1.00 0.00 C ATOM 448 C THR A 55 -5.716 6.841 -3.328 1.00 0.00 C ATOM 449 O THR A 55 -5.170 6.382 -2.321 1.00 0.00 O ATOM 450 CB THR A 55 -6.819 9.027 -3.831 1.00 0.00 C ATOM 451 OG1 THR A 55 -5.844 9.761 -3.076 1.00 0.00 O ATOM 452 CG2 THR A 55 -8.130 9.796 -3.849 1.00 0.00 C ATOM 0 H THR A 55 -6.967 8.430 -1.291 1.00 0.00 H new ATOM 0 HA THR A 55 -7.793 7.103 -3.773 1.00 0.00 H new ATOM 0 HB THR A 55 -6.471 8.905 -4.857 1.00 0.00 H new ATOM 0 HG1 THR A 55 -5.724 10.649 -3.472 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.968 10.782 -4.285 1.00 0.00 H new ATOM 0 HG22 THR A 55 -8.863 9.252 -4.444 1.00 0.00 H new ATOM 0 HG23 THR A 55 -8.501 9.907 -2.830 1.00 0.00 H new ATOM 460 N LEU A 56 -5.203 6.713 -4.538 1.00 0.00 N ATOM 461 CA LEU A 56 -3.993 5.951 -4.761 1.00 0.00 C ATOM 462 C LEU A 56 -2.803 6.851 -4.485 1.00 0.00 C ATOM 463 O LEU A 56 -1.765 6.413 -4.004 1.00 0.00 O ATOM 464 CB LEU A 56 -3.976 5.399 -6.194 1.00 0.00 C ATOM 465 CG LEU A 56 -2.863 4.391 -6.520 1.00 0.00 C ATOM 466 CD1 LEU A 56 -1.572 5.100 -6.904 1.00 0.00 C ATOM 467 CD2 LEU A 56 -2.626 3.466 -5.336 1.00 0.00 C ATOM 0 H LEU A 56 -5.606 7.127 -5.379 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.947 5.095 -4.088 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -4.937 4.923 -6.389 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.890 6.239 -6.884 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.187 3.797 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.804 4.360 -7.129 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.746 5.721 -7.782 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.241 5.727 -6.076 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -1.835 2.757 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.330 4.055 -4.468 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -3.543 2.922 -5.110 1.00 0.00 H new ATOM 479 N ASP A 57 -2.998 8.127 -4.759 1.00 0.00 N ATOM 480 CA ASP A 57 -1.997 9.145 -4.491 1.00 0.00 C ATOM 481 C ASP A 57 -1.781 9.273 -2.994 1.00 0.00 C ATOM 482 O ASP A 57 -0.658 9.454 -2.519 1.00 0.00 O ATOM 483 CB ASP A 57 -2.473 10.470 -5.064 1.00 0.00 C ATOM 484 CG ASP A 57 -1.411 11.546 -5.014 1.00 0.00 C ATOM 485 OD1 ASP A 57 -0.634 11.667 -5.985 1.00 0.00 O ATOM 486 OD2 ASP A 57 -1.350 12.283 -4.010 1.00 0.00 O ATOM 0 H ASP A 57 -3.856 8.489 -5.175 1.00 0.00 H new ATOM 0 HA ASP A 57 -1.053 8.865 -4.957 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.785 10.322 -6.098 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.350 10.806 -4.511 1.00 0.00 H new ATOM 491 N GLU A 58 -2.876 9.153 -2.260 1.00 0.00 N ATOM 492 CA GLU A 58 -2.838 9.189 -0.811 1.00 0.00 C ATOM 493 C GLU A 58 -2.130 7.959 -0.281 1.00 0.00 C ATOM 494 O GLU A 58 -1.264 8.042 0.583 1.00 0.00 O ATOM 495 CB GLU A 58 -4.253 9.258 -0.255 1.00 0.00 C ATOM 496 CG GLU A 58 -4.292 9.357 1.253 1.00 0.00 C ATOM 497 CD GLU A 58 -5.636 9.807 1.775 1.00 0.00 C ATOM 498 OE1 GLU A 58 -6.381 8.966 2.303 1.00 0.00 O ATOM 499 OE2 GLU A 58 -5.969 11.001 1.638 1.00 0.00 O ATOM 0 H GLU A 58 -3.810 9.029 -2.651 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.290 10.076 -0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.764 10.120 -0.683 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -4.805 8.372 -0.570 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.047 8.386 1.683 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.525 10.056 1.587 1.00 0.00 H new ATOM 506 N ALA A 59 -2.513 6.822 -0.820 1.00 0.00 N ATOM 507 CA ALA A 59 -1.885 5.551 -0.490 1.00 0.00 C ATOM 508 C ALA A 59 -0.396 5.590 -0.800 1.00 0.00 C ATOM 509 O ALA A 59 0.431 5.055 -0.059 1.00 0.00 O ATOM 510 CB ALA A 59 -2.548 4.434 -1.272 1.00 0.00 C ATOM 0 H ALA A 59 -3.269 6.747 -1.501 1.00 0.00 H new ATOM 0 HA ALA A 59 -2.009 5.368 0.577 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -2.075 3.484 -1.022 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -3.607 4.390 -1.017 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -2.440 4.623 -2.340 1.00 0.00 H new ATOM 516 N LEU A 60 -0.076 6.232 -1.905 1.00 0.00 N ATOM 517 CA LEU A 60 1.285 6.354 -2.370 1.00 0.00 C ATOM 518 C LEU A 60 2.123 7.174 -1.399 1.00 0.00 C ATOM 519 O LEU A 60 3.210 6.749 -0.999 1.00 0.00 O ATOM 520 CB LEU A 60 1.276 6.998 -3.753 1.00 0.00 C ATOM 521 CG LEU A 60 2.038 6.241 -4.839 1.00 0.00 C ATOM 522 CD1 LEU A 60 1.755 6.864 -6.193 1.00 0.00 C ATOM 523 CD2 LEU A 60 3.530 6.241 -4.551 1.00 0.00 C ATOM 0 H LEU A 60 -0.761 6.687 -2.509 1.00 0.00 H new ATOM 0 HA LEU A 60 1.735 5.363 -2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.241 7.113 -4.074 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.697 8.000 -3.670 1.00 0.00 H new ATOM 0 HG LEU A 60 1.699 5.205 -4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 60 2.301 6.321 -6.965 1.00 0.00 H new ATOM 0 HD12 LEU A 60 0.686 6.813 -6.401 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.075 7.906 -6.188 1.00 0.00 H new ATOM 0 HD21 LEU A 60 4.052 5.696 -5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 60 3.894 7.268 -4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 60 3.715 5.759 -3.591 1.00 0.00 H new ATOM 535 N GLU A 61 1.616 8.342 -1.001 1.00 0.00 N ATOM 536 CA GLU A 61 2.332 9.167 -0.043 1.00 0.00 C ATOM 537 C GLU A 61 2.364 8.465 1.303 1.00 0.00 C ATOM 538 O GLU A 61 3.362 8.527 2.005 1.00 0.00 O ATOM 539 CB GLU A 61 1.713 10.569 0.091 1.00 0.00 C ATOM 540 CG GLU A 61 0.436 10.629 0.912 1.00 0.00 C ATOM 541 CD GLU A 61 -0.212 11.995 0.859 1.00 0.00 C ATOM 542 OE1 GLU A 61 -1.172 12.178 0.081 1.00 0.00 O ATOM 543 OE2 GLU A 61 0.241 12.900 1.593 1.00 0.00 O ATOM 0 H GLU A 61 0.728 8.728 -1.323 1.00 0.00 H new ATOM 0 HA GLU A 61 3.349 9.305 -0.409 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.449 11.234 0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 61 1.505 10.955 -0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -0.266 9.881 0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 61 0.659 10.374 1.948 1.00 0.00 H new ATOM 550 N LEU A 62 1.272 7.766 1.628 1.00 0.00 N ATOM 551 CA LEU A 62 1.163 7.018 2.875 1.00 0.00 C ATOM 552 C LEU A 62 2.339 6.067 3.025 1.00 0.00 C ATOM 553 O LEU A 62 2.973 6.017 4.074 1.00 0.00 O ATOM 554 CB LEU A 62 -0.145 6.221 2.904 1.00 0.00 C ATOM 555 CG LEU A 62 -0.978 6.341 4.185 1.00 0.00 C ATOM 556 CD1 LEU A 62 -0.135 6.059 5.421 1.00 0.00 C ATOM 557 CD2 LEU A 62 -1.627 7.716 4.270 1.00 0.00 C ATOM 0 H LEU A 62 0.445 7.706 1.034 1.00 0.00 H new ATOM 0 HA LEU A 62 1.169 7.728 3.702 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.760 6.541 2.063 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.091 5.169 2.745 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.767 5.590 4.148 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.755 6.152 6.313 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.268 5.048 5.363 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.686 6.775 5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.215 7.785 5.185 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.853 8.484 4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.278 7.865 3.409 1.00 0.00 H new ATOM 569 N ALA A 63 2.616 5.307 1.976 1.00 0.00 N ATOM 570 CA ALA A 63 3.762 4.413 1.960 1.00 0.00 C ATOM 571 C ALA A 63 5.052 5.169 2.249 1.00 0.00 C ATOM 572 O ALA A 63 5.672 4.960 3.281 1.00 0.00 O ATOM 573 CB ALA A 63 3.854 3.703 0.625 1.00 0.00 C ATOM 0 H ALA A 63 2.059 5.292 1.121 1.00 0.00 H new ATOM 0 HA ALA A 63 3.624 3.671 2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.716 3.036 0.626 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.947 3.122 0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.965 4.439 -0.172 1.00 0.00 H new ATOM 579 N GLU A 64 5.429 6.079 1.364 1.00 0.00 N ATOM 580 CA GLU A 64 6.680 6.828 1.518 1.00 0.00 C ATOM 581 C GLU A 64 6.717 7.615 2.838 1.00 0.00 C ATOM 582 O GLU A 64 7.774 8.064 3.278 1.00 0.00 O ATOM 583 CB GLU A 64 6.856 7.788 0.346 1.00 0.00 C ATOM 584 CG GLU A 64 7.006 7.105 -1.000 1.00 0.00 C ATOM 585 CD GLU A 64 7.345 8.080 -2.107 1.00 0.00 C ATOM 586 OE1 GLU A 64 8.525 8.472 -2.211 1.00 0.00 O ATOM 587 OE2 GLU A 64 6.438 8.460 -2.875 1.00 0.00 O ATOM 0 H GLU A 64 4.892 6.321 0.531 1.00 0.00 H new ATOM 0 HA GLU A 64 7.497 6.106 1.535 1.00 0.00 H new ATOM 0 HB2 GLU A 64 5.997 8.458 0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 64 7.735 8.407 0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 64 7.787 6.347 -0.935 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.079 6.587 -1.247 1.00 0.00 H new ATOM 594 N TRP A 65 5.555 7.770 3.452 1.00 0.00 N ATOM 595 CA TRP A 65 5.400 8.535 4.683 1.00 0.00 C ATOM 596 C TRP A 65 5.569 7.642 5.916 1.00 0.00 C ATOM 597 O TRP A 65 6.289 7.978 6.855 1.00 0.00 O ATOM 598 CB TRP A 65 4.000 9.156 4.683 1.00 0.00 C ATOM 599 CG TRP A 65 3.764 10.176 5.741 1.00 0.00 C ATOM 600 CD1 TRP A 65 4.088 11.494 5.679 1.00 0.00 C ATOM 601 CD2 TRP A 65 3.114 9.972 6.997 1.00 0.00 C ATOM 602 NE1 TRP A 65 3.713 12.121 6.843 1.00 0.00 N ATOM 603 CE2 TRP A 65 3.106 11.207 7.666 1.00 0.00 C ATOM 604 CE3 TRP A 65 2.550 8.858 7.624 1.00 0.00 C ATOM 605 CZ2 TRP A 65 2.551 11.362 8.934 1.00 0.00 C ATOM 606 CZ3 TRP A 65 1.996 9.013 8.879 1.00 0.00 C ATOM 607 CH2 TRP A 65 1.997 10.257 9.523 1.00 0.00 C ATOM 0 H TRP A 65 4.684 7.366 3.108 1.00 0.00 H new ATOM 0 HA TRP A 65 6.167 9.308 4.727 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.823 9.615 3.711 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.265 8.359 4.798 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.568 11.977 4.841 1.00 0.00 H new ATOM 0 HE1 TRP A 65 3.862 13.107 7.060 1.00 0.00 H new ATOM 0 HE3 TRP A 65 2.547 7.894 7.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 2.557 12.319 9.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 1.554 8.160 9.373 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.552 10.346 10.503 1.00 0.00 H new ATOM 618 N GLN A 66 4.899 6.499 5.893 1.00 0.00 N ATOM 619 CA GLN A 66 4.788 5.640 7.061 1.00 0.00 C ATOM 620 C GLN A 66 5.891 4.597 7.052 1.00 0.00 C ATOM 621 O GLN A 66 6.320 4.102 8.095 1.00 0.00 O ATOM 622 CB GLN A 66 3.423 4.948 7.048 1.00 0.00 C ATOM 623 CG GLN A 66 3.075 4.227 8.342 1.00 0.00 C ATOM 624 CD GLN A 66 2.807 5.172 9.496 1.00 0.00 C ATOM 625 OE1 GLN A 66 3.716 5.554 10.229 1.00 0.00 O ATOM 626 NE2 GLN A 66 1.547 5.538 9.679 1.00 0.00 N ATOM 0 H GLN A 66 4.419 6.143 5.067 1.00 0.00 H new ATOM 0 HA GLN A 66 4.886 6.245 7.963 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.653 5.692 6.842 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.400 4.230 6.228 1.00 0.00 H new ATOM 0 HG2 GLN A 66 2.196 3.604 8.179 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.893 3.559 8.610 1.00 0.00 H new ATOM 0 HE21 GLN A 66 0.821 5.199 9.048 1.00 0.00 H new ATOM 0 HE22 GLN A 66 1.303 6.159 10.451 1.00 0.00 H new ATOM 635 N TYR A 67 6.357 4.299 5.852 1.00 0.00 N ATOM 636 CA TYR A 67 7.195 3.140 5.597 1.00 0.00 C ATOM 637 C TYR A 67 8.680 3.472 5.663 1.00 0.00 C ATOM 638 O TYR A 67 9.511 2.747 5.117 1.00 0.00 O ATOM 639 CB TYR A 67 6.844 2.573 4.223 1.00 0.00 C ATOM 640 CG TYR A 67 5.511 1.859 4.167 1.00 0.00 C ATOM 641 CD1 TYR A 67 5.324 0.794 3.307 1.00 0.00 C ATOM 642 CD2 TYR A 67 4.453 2.232 4.986 1.00 0.00 C ATOM 643 CE1 TYR A 67 4.126 0.117 3.264 1.00 0.00 C ATOM 644 CE2 TYR A 67 3.254 1.567 4.948 1.00 0.00 C ATOM 645 CZ TYR A 67 3.093 0.509 4.089 1.00 0.00 C ATOM 646 OH TYR A 67 1.897 -0.163 4.057 1.00 0.00 O ATOM 0 H TYR A 67 6.163 4.858 5.021 1.00 0.00 H new ATOM 0 HA TYR A 67 7.002 2.402 6.376 1.00 0.00 H new ATOM 0 HB2 TYR A 67 6.838 3.387 3.498 1.00 0.00 H new ATOM 0 HB3 TYR A 67 7.628 1.880 3.918 1.00 0.00 H new ATOM 0 HD1 TYR A 67 6.131 0.488 2.658 1.00 0.00 H new ATOM 0 HD2 TYR A 67 4.577 3.062 5.666 1.00 0.00 H new ATOM 0 HE1 TYR A 67 3.996 -0.716 2.589 1.00 0.00 H new ATOM 0 HE2 TYR A 67 2.442 1.874 5.590 1.00 0.00 H new ATOM 0 HH TYR A 67 1.733 -0.496 3.150 1.00 0.00 H new ATOM 656 N VAL A 68 9.014 4.555 6.344 1.00 0.00 N ATOM 657 CA VAL A 68 10.410 4.932 6.531 1.00 0.00 C ATOM 658 C VAL A 68 11.160 3.873 7.359 1.00 0.00 C ATOM 659 O VAL A 68 12.176 3.343 6.907 1.00 0.00 O ATOM 660 CB VAL A 68 10.546 6.321 7.193 1.00 0.00 C ATOM 661 CG1 VAL A 68 12.011 6.691 7.385 1.00 0.00 C ATOM 662 CG2 VAL A 68 9.835 7.378 6.362 1.00 0.00 C ATOM 0 H VAL A 68 8.342 5.189 6.776 1.00 0.00 H new ATOM 0 HA VAL A 68 10.862 4.988 5.541 1.00 0.00 H new ATOM 0 HB VAL A 68 10.076 6.276 8.175 1.00 0.00 H new ATOM 0 HG11 VAL A 68 12.080 7.673 7.853 1.00 0.00 H new ATOM 0 HG12 VAL A 68 12.493 5.950 8.023 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.510 6.715 6.416 1.00 0.00 H new ATOM 0 HG21 VAL A 68 9.941 8.351 6.843 1.00 0.00 H new ATOM 0 HG22 VAL A 68 10.276 7.416 5.366 1.00 0.00 H new ATOM 0 HG23 VAL A 68 8.778 7.126 6.281 1.00 0.00 H new ATOM 672 N PRO A 69 10.665 3.520 8.570 1.00 0.00 N ATOM 673 CA PRO A 69 11.304 2.506 9.418 1.00 0.00 C ATOM 674 C PRO A 69 11.057 1.076 8.930 1.00 0.00 C ATOM 675 O PRO A 69 11.390 0.114 9.620 1.00 0.00 O ATOM 676 CB PRO A 69 10.656 2.712 10.800 1.00 0.00 C ATOM 677 CG PRO A 69 9.831 3.951 10.686 1.00 0.00 C ATOM 678 CD PRO A 69 9.482 4.085 9.234 1.00 0.00 C ATOM 0 HA PRO A 69 12.388 2.623 9.417 1.00 0.00 H new ATOM 0 HB2 PRO A 69 10.039 1.856 11.073 1.00 0.00 H new ATOM 0 HB3 PRO A 69 11.415 2.818 11.575 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.932 3.878 11.298 1.00 0.00 H new ATOM 0 HG3 PRO A 69 10.385 4.822 11.036 1.00 0.00 H new ATOM 0 HD2 PRO A 69 8.574 3.536 8.982 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.315 5.124 8.951 1.00 0.00 H new ATOM 686 N ALA A 70 10.480 0.936 7.738 1.00 0.00 N ATOM 687 CA ALA A 70 10.221 -0.382 7.167 1.00 0.00 C ATOM 688 C ALA A 70 11.490 -0.951 6.536 1.00 0.00 C ATOM 689 O ALA A 70 11.574 -2.144 6.252 1.00 0.00 O ATOM 690 CB ALA A 70 9.095 -0.320 6.140 1.00 0.00 C ATOM 0 H ALA A 70 10.184 1.716 7.152 1.00 0.00 H new ATOM 0 HA ALA A 70 9.908 -1.045 7.974 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.922 -1.315 5.730 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.184 0.038 6.620 1.00 0.00 H new ATOM 0 HB3 ALA A 70 9.373 0.361 5.336 1.00 0.00 H new ATOM 696 N GLY A 71 12.473 -0.088 6.306 1.00 0.00 N ATOM 697 CA GLY A 71 13.757 -0.540 5.801 1.00 0.00 C ATOM 698 C GLY A 71 13.820 -0.565 4.288 1.00 0.00 C ATOM 699 O GLY A 71 14.761 -0.040 3.691 1.00 0.00 O ATOM 0 H GLY A 71 12.404 0.918 6.460 1.00 0.00 H new ATOM 0 HA2 GLY A 71 14.542 0.114 6.181 1.00 0.00 H new ATOM 0 HA3 GLY A 71 13.961 -1.540 6.185 1.00 0.00 H new ATOM 703 N PHE A 72 12.813 -1.165 3.667 1.00 0.00 N ATOM 704 CA PHE A 72 12.768 -1.277 2.215 1.00 0.00 C ATOM 705 C PHE A 72 12.401 0.067 1.595 1.00 0.00 C ATOM 706 O PHE A 72 12.116 1.035 2.302 1.00 0.00 O ATOM 707 CB PHE A 72 11.733 -2.321 1.779 1.00 0.00 C ATOM 708 CG PHE A 72 11.843 -3.650 2.465 1.00 0.00 C ATOM 709 CD1 PHE A 72 12.575 -4.675 1.896 1.00 0.00 C ATOM 710 CD2 PHE A 72 11.207 -3.875 3.677 1.00 0.00 C ATOM 711 CE1 PHE A 72 12.676 -5.899 2.521 1.00 0.00 C ATOM 712 CE2 PHE A 72 11.304 -5.099 4.308 1.00 0.00 C ATOM 713 CZ PHE A 72 12.040 -6.113 3.730 1.00 0.00 C ATOM 0 H PHE A 72 12.015 -1.582 4.147 1.00 0.00 H new ATOM 0 HA PHE A 72 13.756 -1.587 1.874 1.00 0.00 H new ATOM 0 HB2 PHE A 72 10.736 -1.918 1.958 1.00 0.00 H new ATOM 0 HB3 PHE A 72 11.826 -2.475 0.704 1.00 0.00 H new ATOM 0 HD1 PHE A 72 13.073 -4.515 0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 72 10.630 -3.084 4.132 1.00 0.00 H new ATOM 0 HE1 PHE A 72 13.252 -6.691 2.066 1.00 0.00 H new ATOM 0 HE2 PHE A 72 10.805 -5.263 5.252 1.00 0.00 H new ATOM 0 HZ PHE A 72 12.119 -7.072 4.221 1.00 0.00 H new ATOM 723 N GLU A 73 12.397 0.117 0.275 1.00 0.00 N ATOM 724 CA GLU A 73 12.023 1.320 -0.436 1.00 0.00 C ATOM 725 C GLU A 73 10.717 1.095 -1.178 1.00 0.00 C ATOM 726 O GLU A 73 10.608 0.179 -1.985 1.00 0.00 O ATOM 727 CB GLU A 73 13.115 1.719 -1.421 1.00 0.00 C ATOM 728 CG GLU A 73 12.761 2.956 -2.226 1.00 0.00 C ATOM 729 CD GLU A 73 12.646 4.199 -1.369 1.00 0.00 C ATOM 730 OE1 GLU A 73 13.609 4.509 -0.636 1.00 0.00 O ATOM 731 OE2 GLU A 73 11.606 4.886 -1.443 1.00 0.00 O ATOM 0 H GLU A 73 12.650 -0.667 -0.326 1.00 0.00 H new ATOM 0 HA GLU A 73 11.894 2.126 0.286 1.00 0.00 H new ATOM 0 HB2 GLU A 73 14.041 1.900 -0.875 1.00 0.00 H new ATOM 0 HB3 GLU A 73 13.303 0.890 -2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 73 13.521 3.116 -2.991 1.00 0.00 H new ATOM 0 HG3 GLU A 73 11.817 2.789 -2.745 1.00 0.00 H new ATOM 738 N VAL A 74 9.736 1.936 -0.920 1.00 0.00 N ATOM 739 CA VAL A 74 8.437 1.776 -1.549 1.00 0.00 C ATOM 740 C VAL A 74 8.529 2.147 -3.016 1.00 0.00 C ATOM 741 O VAL A 74 8.645 3.316 -3.385 1.00 0.00 O ATOM 742 CB VAL A 74 7.321 2.582 -0.843 1.00 0.00 C ATOM 743 CG1 VAL A 74 7.828 3.937 -0.385 1.00 0.00 C ATOM 744 CG2 VAL A 74 6.112 2.727 -1.758 1.00 0.00 C ATOM 0 H VAL A 74 9.810 2.731 -0.285 1.00 0.00 H new ATOM 0 HA VAL A 74 8.157 0.727 -1.455 1.00 0.00 H new ATOM 0 HB VAL A 74 7.013 2.032 0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 74 7.021 4.480 0.107 1.00 0.00 H new ATOM 0 HG12 VAL A 74 8.653 3.800 0.314 1.00 0.00 H new ATOM 0 HG13 VAL A 74 8.175 4.506 -1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 74 5.335 3.296 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 74 6.405 3.249 -2.669 1.00 0.00 H new ATOM 0 HG23 VAL A 74 5.729 1.739 -2.014 1.00 0.00 H new ATOM 754 N THR A 75 8.505 1.129 -3.841 1.00 0.00 N ATOM 755 CA THR A 75 8.689 1.293 -5.256 1.00 0.00 C ATOM 756 C THR A 75 7.347 1.421 -5.963 1.00 0.00 C ATOM 757 O THR A 75 7.247 2.022 -7.033 1.00 0.00 O ATOM 758 CB THR A 75 9.482 0.099 -5.823 1.00 0.00 C ATOM 759 OG1 THR A 75 8.885 -1.138 -5.407 1.00 0.00 O ATOM 760 CG2 THR A 75 10.918 0.153 -5.347 1.00 0.00 C ATOM 0 H THR A 75 8.357 0.164 -3.547 1.00 0.00 H new ATOM 0 HA THR A 75 9.253 2.209 -5.430 1.00 0.00 H new ATOM 0 HB THR A 75 9.462 0.157 -6.911 1.00 0.00 H new ATOM 0 HG1 THR A 75 9.043 -1.823 -6.090 1.00 0.00 H new ATOM 0 HG21 THR A 75 11.468 -0.695 -5.754 1.00 0.00 H new ATOM 0 HG22 THR A 75 11.379 1.081 -5.686 1.00 0.00 H new ATOM 0 HG23 THR A 75 10.942 0.113 -4.258 1.00 0.00 H new ATOM 768 N ARG A 76 6.310 0.853 -5.350 1.00 0.00 N ATOM 769 CA ARG A 76 4.985 0.819 -5.966 1.00 0.00 C ATOM 770 C ARG A 76 3.897 0.903 -4.908 1.00 0.00 C ATOM 771 O ARG A 76 4.148 0.614 -3.745 1.00 0.00 O ATOM 772 CB ARG A 76 4.796 -0.486 -6.748 1.00 0.00 C ATOM 773 CG ARG A 76 6.095 -1.095 -7.242 1.00 0.00 C ATOM 774 CD ARG A 76 5.890 -2.433 -7.925 1.00 0.00 C ATOM 775 NE ARG A 76 7.154 -3.158 -8.035 1.00 0.00 N ATOM 776 CZ ARG A 76 7.593 -3.748 -9.143 1.00 0.00 C ATOM 777 NH1 ARG A 76 6.870 -3.707 -10.256 1.00 0.00 N ATOM 778 NH2 ARG A 76 8.767 -4.367 -9.135 1.00 0.00 N ATOM 0 H ARG A 76 6.361 0.412 -4.432 1.00 0.00 H new ATOM 0 HA ARG A 76 4.910 1.674 -6.638 1.00 0.00 H new ATOM 0 HB2 ARG A 76 4.285 -1.209 -6.113 1.00 0.00 H new ATOM 0 HB3 ARG A 76 4.146 -0.296 -7.602 1.00 0.00 H new ATOM 0 HG2 ARG A 76 6.573 -0.406 -7.938 1.00 0.00 H new ATOM 0 HG3 ARG A 76 6.776 -1.222 -6.400 1.00 0.00 H new ATOM 0 HD2 ARG A 76 5.172 -3.028 -7.361 1.00 0.00 H new ATOM 0 HD3 ARG A 76 5.466 -2.279 -8.917 1.00 0.00 H new ATOM 0 HE ARG A 76 7.741 -3.216 -7.203 1.00 0.00 H new ATOM 0 HH11 ARG A 76 5.973 -3.221 -10.264 1.00 0.00 H new ATOM 0 HH12 ARG A 76 7.212 -4.161 -11.103 1.00 0.00 H new ATOM 0 HH21 ARG A 76 9.327 -4.388 -8.282 1.00 0.00 H new ATOM 0 HH22 ARG A 76 9.110 -4.822 -9.981 1.00 0.00 H new ATOM 792 N VAL A 77 2.698 1.315 -5.312 1.00 0.00 N ATOM 793 CA VAL A 77 1.509 1.191 -4.471 1.00 0.00 C ATOM 794 C VAL A 77 0.303 0.848 -5.348 1.00 0.00 C ATOM 795 O VAL A 77 0.004 1.559 -6.308 1.00 0.00 O ATOM 796 CB VAL A 77 1.192 2.473 -3.663 1.00 0.00 C ATOM 797 CG1 VAL A 77 0.042 2.218 -2.702 1.00 0.00 C ATOM 798 CG2 VAL A 77 2.412 2.979 -2.911 1.00 0.00 C ATOM 0 H VAL A 77 2.523 1.740 -6.222 1.00 0.00 H new ATOM 0 HA VAL A 77 1.715 0.399 -3.751 1.00 0.00 H new ATOM 0 HB VAL A 77 0.898 3.248 -4.371 1.00 0.00 H new ATOM 0 HG11 VAL A 77 -0.171 3.127 -2.140 1.00 0.00 H new ATOM 0 HG12 VAL A 77 -0.844 1.923 -3.265 1.00 0.00 H new ATOM 0 HG13 VAL A 77 0.315 1.420 -2.011 1.00 0.00 H new ATOM 0 HG21 VAL A 77 2.150 3.880 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 77 2.755 2.212 -2.217 1.00 0.00 H new ATOM 0 HG23 VAL A 77 3.207 3.209 -3.620 1.00 0.00 H new ATOM 808 N ARG A 78 -0.374 -0.249 -5.027 1.00 0.00 N ATOM 809 CA ARG A 78 -1.508 -0.721 -5.823 1.00 0.00 C ATOM 810 C ARG A 78 -2.741 -0.865 -4.953 1.00 0.00 C ATOM 811 O ARG A 78 -2.643 -1.109 -3.761 1.00 0.00 O ATOM 812 CB ARG A 78 -1.174 -2.076 -6.459 1.00 0.00 C ATOM 813 CG ARG A 78 -1.033 -3.201 -5.441 1.00 0.00 C ATOM 814 CD ARG A 78 -0.662 -4.520 -6.096 1.00 0.00 C ATOM 815 NE ARG A 78 -0.206 -5.503 -5.112 1.00 0.00 N ATOM 816 CZ ARG A 78 -0.909 -6.565 -4.719 1.00 0.00 C ATOM 817 NH1 ARG A 78 -2.122 -6.790 -5.205 1.00 0.00 N ATOM 818 NH2 ARG A 78 -0.397 -7.398 -3.822 1.00 0.00 N ATOM 0 H ARG A 78 -0.158 -0.832 -4.218 1.00 0.00 H new ATOM 0 HA ARG A 78 -1.708 0.010 -6.606 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.955 -2.337 -7.173 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -0.245 -1.986 -7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -0.271 -2.933 -4.709 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.971 -3.317 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 78 -1.524 -4.915 -6.633 1.00 0.00 H new ATOM 0 HD3 ARG A 78 0.123 -4.352 -6.834 1.00 0.00 H new ATOM 0 HE ARG A 78 0.716 -5.365 -4.697 1.00 0.00 H new ATOM 0 HH11 ARG A 78 -2.526 -6.147 -5.886 1.00 0.00 H new ATOM 0 HH12 ARG A 78 -2.651 -7.606 -4.897 1.00 0.00 H new ATOM 0 HH21 ARG A 78 0.531 -7.224 -3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 78 -0.932 -8.212 -3.518 1.00 0.00 H new ATOM 832 N PRO A 79 -3.922 -0.696 -5.539 1.00 0.00 N ATOM 833 CA PRO A 79 -5.183 -0.849 -4.832 1.00 0.00 C ATOM 834 C PRO A 79 -5.616 -2.306 -4.721 1.00 0.00 C ATOM 835 O PRO A 79 -5.682 -3.022 -5.722 1.00 0.00 O ATOM 836 CB PRO A 79 -6.174 -0.053 -5.694 1.00 0.00 C ATOM 837 CG PRO A 79 -5.380 0.513 -6.835 1.00 0.00 C ATOM 838 CD PRO A 79 -4.132 -0.306 -6.930 1.00 0.00 C ATOM 0 HA PRO A 79 -5.118 -0.498 -3.802 1.00 0.00 H new ATOM 0 HB2 PRO A 79 -6.975 -0.696 -6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 79 -6.642 0.742 -5.114 1.00 0.00 H new ATOM 0 HG2 PRO A 79 -5.948 0.465 -7.764 1.00 0.00 H new ATOM 0 HG3 PRO A 79 -5.143 1.562 -6.660 1.00 0.00 H new ATOM 0 HD2 PRO A 79 -4.259 -1.170 -7.582 1.00 0.00 H new ATOM 0 HD3 PRO A 79 -3.294 0.270 -7.324 1.00 0.00 H new ATOM 846 N CYS A 80 -5.894 -2.743 -3.496 1.00 0.00 N ATOM 847 CA CYS A 80 -6.376 -4.095 -3.257 1.00 0.00 C ATOM 848 C CYS A 80 -7.841 -4.177 -3.664 1.00 0.00 C ATOM 849 O CYS A 80 -8.268 -5.172 -4.248 1.00 0.00 O ATOM 850 CB CYS A 80 -6.204 -4.476 -1.779 1.00 0.00 C ATOM 851 SG CYS A 80 -6.438 -6.233 -1.416 1.00 0.00 S ATOM 0 H CYS A 80 -5.793 -2.177 -2.653 1.00 0.00 H new ATOM 0 HA CYS A 80 -5.794 -4.799 -3.852 1.00 0.00 H new ATOM 0 HB2 CYS A 80 -5.205 -4.183 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 80 -6.913 -3.899 -1.185 1.00 0.00 H new ATOM 0 HG CYS A 80 -7.249 -6.752 -2.289 1.00 0.00 H new ATOM 857 N VAL A 81 -8.579 -3.094 -3.360 1.00 0.00 N ATOM 858 CA VAL A 81 -9.997 -2.924 -3.731 1.00 0.00 C ATOM 859 C VAL A 81 -10.773 -4.238 -3.750 1.00 0.00 C ATOM 860 O VAL A 81 -11.405 -4.601 -4.746 1.00 0.00 O ATOM 861 CB VAL A 81 -10.168 -2.179 -5.080 1.00 0.00 C ATOM 862 CG1 VAL A 81 -9.753 -0.723 -4.930 1.00 0.00 C ATOM 863 CG2 VAL A 81 -9.371 -2.838 -6.201 1.00 0.00 C ATOM 0 H VAL A 81 -8.202 -2.300 -2.842 1.00 0.00 H new ATOM 0 HA VAL A 81 -10.425 -2.305 -2.943 1.00 0.00 H new ATOM 0 HB VAL A 81 -11.222 -2.231 -5.352 1.00 0.00 H new ATOM 0 HG11 VAL A 81 -9.877 -0.209 -5.883 1.00 0.00 H new ATOM 0 HG12 VAL A 81 -10.376 -0.243 -4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 81 -8.708 -0.672 -4.624 1.00 0.00 H new ATOM 0 HG21 VAL A 81 -9.520 -2.284 -7.128 1.00 0.00 H new ATOM 0 HG22 VAL A 81 -8.312 -2.837 -5.944 1.00 0.00 H new ATOM 0 HG23 VAL A 81 -9.711 -3.865 -6.334 1.00 0.00 H new ATOM 873 N ALA A 82 -10.733 -4.932 -2.630 1.00 0.00 N ATOM 874 CA ALA A 82 -11.381 -6.217 -2.499 1.00 0.00 C ATOM 875 C ALA A 82 -12.202 -6.242 -1.226 1.00 0.00 C ATOM 876 O ALA A 82 -11.831 -5.616 -0.244 1.00 0.00 O ATOM 877 CB ALA A 82 -10.332 -7.315 -2.473 1.00 0.00 C ATOM 0 H ALA A 82 -10.250 -4.620 -1.787 1.00 0.00 H new ATOM 0 HA ALA A 82 -12.043 -6.383 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -10.822 -8.284 -2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -9.758 -7.292 -3.399 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -9.663 -7.159 -1.627 1.00 0.00 H new ATOM 883 N PRO A 83 -13.343 -6.942 -1.232 1.00 0.00 N ATOM 884 CA PRO A 83 -14.181 -7.085 -0.040 1.00 0.00 C ATOM 885 C PRO A 83 -13.610 -8.103 0.944 1.00 0.00 C ATOM 886 O PRO A 83 -14.124 -8.273 2.052 1.00 0.00 O ATOM 887 CB PRO A 83 -15.510 -7.578 -0.610 1.00 0.00 C ATOM 888 CG PRO A 83 -15.136 -8.324 -1.844 1.00 0.00 C ATOM 889 CD PRO A 83 -13.922 -7.631 -2.403 1.00 0.00 C ATOM 0 HA PRO A 83 -14.261 -6.156 0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -16.031 -8.221 0.099 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -16.177 -6.746 -0.836 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -14.918 -9.368 -1.617 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -15.954 -8.319 -2.565 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -13.219 -8.342 -2.837 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -14.190 -6.926 -3.190 1.00 0.00 H new ATOM 897 N LYS A 84 -12.551 -8.784 0.524 1.00 0.00 N ATOM 898 CA LYS A 84 -11.929 -9.819 1.330 1.00 0.00 C ATOM 899 C LYS A 84 -10.408 -9.721 1.239 1.00 0.00 C ATOM 900 O LYS A 84 -9.816 -8.885 1.954 1.00 0.00 O ATOM 901 CB LYS A 84 -12.391 -11.200 0.853 1.00 0.00 C ATOM 902 CG LYS A 84 -13.896 -11.412 0.946 1.00 0.00 C ATOM 903 CD LYS A 84 -14.321 -12.715 0.285 1.00 0.00 C ATOM 904 CE LYS A 84 -13.986 -12.721 -1.198 1.00 0.00 C ATOM 905 NZ LYS A 84 -14.344 -14.010 -1.847 1.00 0.00 N ATOM 906 OXT LYS A 84 -9.807 -10.485 0.453 1.00 0.00 O ATOM 0 H LYS A 84 -12.104 -8.633 -0.380 1.00 0.00 H new ATOM 0 HA LYS A 84 -12.228 -9.680 2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 84 -12.077 -11.340 -0.181 1.00 0.00 H new ATOM 0 HB3 LYS A 84 -11.889 -11.965 1.445 1.00 0.00 H new ATOM 0 HG2 LYS A 84 -14.199 -11.419 1.993 1.00 0.00 H new ATOM 0 HG3 LYS A 84 -14.411 -10.577 0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 84 -13.824 -13.552 0.775 1.00 0.00 H new ATOM 0 HD3 LYS A 84 -15.393 -12.859 0.418 1.00 0.00 H new ATOM 0 HE2 LYS A 84 -14.516 -11.907 -1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 84 -12.920 -12.533 -1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 -14.099 -13.970 -2.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 -13.819 -14.785 -1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 -15.365 -14.178 -1.745 1.00 0.00 H new TER 920 LYS A 84 END