USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) HEADER HUMAN FACTOR IX 14-NOV-91 1IXA TITLE THE THREE-DIMENSIONAL STRUCTURE OF THE FIRST EGF-LIKE TITLE 2 MODULE OF HUMAN FACTOR IX: COMPARISON WITH EGF AND TGF-A COMPND MOL_ID: 1; COMPND 2 MOLECULE: EGF-LIKE MODULE OF HUMAN FACTOR IX; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606 KEYWDS HUMAN FACTOR IX EXPDTA SOLUTION NMR AUTHOR M.BARON,D.G.NORMAN,T.S.HARVEY,P.A.HANFORD,M.MAYHEW, AUTHOR 2 A.G.D.TSE,G.G.BROWNLEE,I.D.C.CAMPBELL REVDAT 3 24-FEB-09 1IXA 1 VERSN REVDAT 2 01-APR-03 1IXA 1 JRNL REVDAT 1 31-OCT-93 1IXA 0 JRNL AUTH M.BARON,D.G.NORMAN,T.S.HARVEY,P.A.HANDFORD, JRNL AUTH 2 M.MAYHEW,A.G.TSE,G.G.BROWNLEE,I.D.CAMPBELL JRNL TITL THE THREE-DIMENSIONAL STRUCTURE OF THE FIRST JRNL TITL 2 EGF-LIKE MODULE OF HUMAN FACTOR IX: COMPARISON JRNL TITL 3 WITH EGF AND TGF-ALPHA. JRNL REF PROTEIN SCI. V. 1 81 1992 JRNL REFN ISSN 0961-8368 JRNL PMID 1304885 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: NULL REMARK 4 REMARK 4 1IXA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 TRP A 72 CG - CD1 - NE1 ANGL. DEV. = -7.2 DEGREES REMARK 500 TRP A 72 CD1 - NE1 - CE2 ANGL. DEV. = 7.9 DEGREES REMARK 500 TRP A 72 NE1 - CE2 - CZ2 ANGL. DEV. = 8.5 DEGREES 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 ASP A 49 70.54 -112.70 REMARK 500 CYS A 51 69.90 -113.50 REMARK 500 ASN A 54 71.92 24.03 REMARK 500 ASN A 58 -36.49 88.45 REMARK 500 ASP A 65 -82.01 -118.31 REMARK 500 ILE A 66 -64.56 -131.41 REMARK 500 CYS A 82 77.42 38.65 REMARK 500 REMARK 500 REMARK: NULL DBREF 1IXA A 46 84 UNP P00740 FA9_HUMAN 92 130 SEQRES 1 A 39 VAL ASP GLY ASP GLN CYS GLU SER ASN PRO CYS LEU ASN SEQRES 2 A 39 GLY GLY SER CYS LYS ASP ASP ILE ASN SER TYR GLU CYS SEQRES 3 A 39 TRP CYS PRO PHE GLY PHE GLU GLY LYS ASN CYS GLU LEU SHEET 1 A 2 SER A 61 ASP A 64 0 SHEET 2 A 2 TYR A 69 TRP A 72 -1 N GLU A 70 O LYS A 63 SSBOND *** CYS A 51 CYS A 62 1555 1555 2.02 SSBOND *** CYS A 56 CYS A 71 1555 1555 2.02 SSBOND *** CYS A 73 CYS A 82 1555 1555 2.02 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 50 GLN : amide:sc= -0.0921 X(o=-0.092,f=-0.03) USER MOD Single : A 53 SER OG : rot -61:sc= 0.303 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 ASN :FLIP amide:sc= -0.448 F(o=-1.3,f=-0.45) USER MOD Single : A 61 SER OG : rot 180:sc= -0.0322 USER MOD Single : A 63 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0253) USER MOD Single : A 67 ASN : amide:sc= -0.114 X(o=-0.11,f=-0.077) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ 167:sc= -0.0167 (180deg=-0.232) USER MOD Single : A 81 ASN :FLIP amide:sc= 0.551 F(o=-0.18,f=0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 46 -16.528 -6.458 -10.724 1.00 0.00 N ATOM 2 CA VAL A 46 -15.346 -5.898 -11.440 1.00 0.00 C ATOM 3 C VAL A 46 -14.149 -5.864 -10.488 1.00 0.00 C ATOM 4 O VAL A 46 -13.720 -4.829 -10.016 1.00 0.00 O ATOM 5 CB VAL A 46 -15.652 -4.448 -11.982 1.00 0.00 C ATOM 6 CG1 VAL A 46 -16.628 -4.558 -13.168 1.00 0.00 C ATOM 7 CG2 VAL A 46 -16.274 -3.535 -10.899 1.00 0.00 C ATOM 0 HA VAL A 46 -15.116 -6.535 -12.294 1.00 0.00 H new ATOM 0 HB VAL A 46 -14.707 -3.999 -12.289 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -16.848 -3.562 -13.552 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -16.176 -5.159 -13.957 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -17.552 -5.031 -12.836 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -16.466 -2.549 -11.321 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -17.211 -3.970 -10.551 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -15.584 -3.443 -10.061 1.00 0.00 H new ATOM 19 N ASP A 47 -13.650 -7.048 -10.248 1.00 0.00 N ATOM 20 CA ASP A 47 -12.475 -7.233 -9.345 1.00 0.00 C ATOM 21 C ASP A 47 -11.212 -7.365 -10.201 1.00 0.00 C ATOM 22 O ASP A 47 -10.108 -7.333 -9.694 1.00 0.00 O ATOM 23 CB ASP A 47 -12.695 -8.498 -8.510 1.00 0.00 C ATOM 24 CG ASP A 47 -13.956 -8.319 -7.643 1.00 0.00 C ATOM 25 OD1 ASP A 47 -15.023 -8.257 -8.233 1.00 0.00 O ATOM 26 OD2 ASP A 47 -13.784 -8.251 -6.437 1.00 0.00 O ATOM 0 H ASP A 47 -14.015 -7.912 -10.648 1.00 0.00 H new ATOM 0 HA ASP A 47 -12.361 -6.380 -8.676 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.807 -9.364 -9.162 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -11.828 -8.686 -7.877 1.00 0.00 H new ATOM 31 N GLY A 48 -11.429 -7.509 -11.484 1.00 0.00 N ATOM 32 CA GLY A 48 -10.306 -7.644 -12.457 1.00 0.00 C ATOM 33 C GLY A 48 -10.299 -6.339 -13.251 1.00 0.00 C ATOM 34 O GLY A 48 -10.181 -6.320 -14.461 1.00 0.00 O ATOM 0 H GLY A 48 -12.358 -7.539 -11.905 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.357 -7.796 -11.943 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -10.455 -8.502 -13.112 1.00 0.00 H new ATOM 38 N ASP A 49 -10.428 -5.286 -12.485 1.00 0.00 N ATOM 39 CA ASP A 49 -10.451 -3.891 -13.010 1.00 0.00 C ATOM 40 C ASP A 49 -9.168 -3.275 -12.482 1.00 0.00 C ATOM 41 O ASP A 49 -9.145 -2.424 -11.613 1.00 0.00 O ATOM 42 CB ASP A 49 -11.691 -3.133 -12.466 1.00 0.00 C ATOM 43 CG ASP A 49 -11.672 -1.667 -12.963 1.00 0.00 C ATOM 44 OD1 ASP A 49 -11.666 -1.497 -14.172 1.00 0.00 O ATOM 45 OD2 ASP A 49 -11.665 -0.788 -12.116 1.00 0.00 O ATOM 0 H ASP A 49 -10.522 -5.343 -11.471 1.00 0.00 H new ATOM 0 HA ASP A 49 -10.515 -3.848 -14.097 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -12.604 -3.627 -12.798 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -11.693 -3.157 -11.376 1.00 0.00 H new ATOM 50 N GLN A 50 -8.124 -3.774 -13.073 1.00 0.00 N ATOM 51 CA GLN A 50 -6.740 -3.339 -12.734 1.00 0.00 C ATOM 52 C GLN A 50 -6.422 -2.106 -13.589 1.00 0.00 C ATOM 53 O GLN A 50 -5.410 -1.462 -13.407 1.00 0.00 O ATOM 54 CB GLN A 50 -5.777 -4.484 -13.056 1.00 0.00 C ATOM 55 CG GLN A 50 -6.261 -5.823 -12.432 1.00 0.00 C ATOM 56 CD GLN A 50 -6.501 -5.684 -10.924 1.00 0.00 C ATOM 57 OE1 GLN A 50 -5.591 -5.470 -10.148 1.00 0.00 O ATOM 58 NE2 GLN A 50 -7.721 -5.799 -10.478 1.00 0.00 N ATOM 0 H GLN A 50 -8.172 -4.488 -13.800 1.00 0.00 H new ATOM 0 HA GLN A 50 -6.642 -3.088 -11.678 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.689 -4.595 -14.137 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.783 -4.243 -12.679 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -7.182 -6.142 -12.920 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.518 -6.600 -12.614 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.487 -5.979 -11.128 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.910 -5.709 -9.480 1.00 0.00 H new ATOM 67 N CYS A 51 -7.324 -1.827 -14.498 1.00 0.00 N ATOM 68 CA CYS A 51 -7.208 -0.675 -15.426 1.00 0.00 C ATOM 69 C CYS A 51 -8.345 0.267 -15.031 1.00 0.00 C ATOM 70 O CYS A 51 -9.318 0.448 -15.739 1.00 0.00 O ATOM 71 CB CYS A 51 -7.362 -1.204 -16.853 1.00 0.00 C ATOM 72 SG CYS A 51 -6.359 -2.650 -17.271 1.00 0.00 S ATOM 0 H CYS A 51 -8.170 -2.380 -14.634 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.253 -0.152 -15.375 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.410 -1.453 -17.016 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -7.114 -0.401 -17.547 1.00 0.00 H new ATOM 77 N GLU A 52 -8.156 0.838 -13.872 1.00 0.00 N ATOM 78 CA GLU A 52 -9.150 1.791 -13.302 1.00 0.00 C ATOM 79 C GLU A 52 -8.636 3.209 -13.546 1.00 0.00 C ATOM 80 O GLU A 52 -9.294 4.010 -14.181 1.00 0.00 O ATOM 81 CB GLU A 52 -9.283 1.487 -11.796 1.00 0.00 C ATOM 82 CG GLU A 52 -10.360 2.381 -11.149 1.00 0.00 C ATOM 83 CD GLU A 52 -10.440 2.055 -9.648 1.00 0.00 C ATOM 84 OE1 GLU A 52 -9.472 2.365 -8.971 1.00 0.00 O ATOM 85 OE2 GLU A 52 -11.461 1.511 -9.261 1.00 0.00 O ATOM 0 H GLU A 52 -7.337 0.680 -13.285 1.00 0.00 H new ATOM 0 HA GLU A 52 -10.131 1.693 -13.767 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -9.542 0.438 -11.654 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -8.325 1.649 -11.302 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.114 3.433 -11.294 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -11.326 2.211 -11.624 1.00 0.00 H new ATOM 92 N SER A 53 -7.467 3.456 -13.021 1.00 0.00 N ATOM 93 CA SER A 53 -6.808 4.790 -13.161 1.00 0.00 C ATOM 94 C SER A 53 -5.414 4.597 -13.795 1.00 0.00 C ATOM 95 O SER A 53 -4.418 4.999 -13.225 1.00 0.00 O ATOM 96 CB SER A 53 -6.717 5.422 -11.746 1.00 0.00 C ATOM 97 OG SER A 53 -6.160 6.716 -11.944 1.00 0.00 O ATOM 0 H SER A 53 -6.927 2.774 -12.488 1.00 0.00 H new ATOM 0 HA SER A 53 -7.376 5.456 -13.810 1.00 0.00 H new ATOM 0 HB2 SER A 53 -7.700 5.485 -11.280 1.00 0.00 H new ATOM 0 HB3 SER A 53 -6.090 4.821 -11.087 1.00 0.00 H new ATOM 0 HG SER A 53 -5.266 6.631 -12.337 1.00 0.00 H new ATOM 103 N ASN A 54 -5.411 3.988 -14.961 1.00 0.00 N ATOM 104 CA ASN A 54 -4.161 3.701 -15.748 1.00 0.00 C ATOM 105 C ASN A 54 -2.880 3.627 -14.887 1.00 0.00 C ATOM 106 O ASN A 54 -2.044 4.511 -14.929 1.00 0.00 O ATOM 107 CB ASN A 54 -4.012 4.798 -16.828 1.00 0.00 C ATOM 108 CG ASN A 54 -5.186 4.690 -17.806 1.00 0.00 C ATOM 109 OD1 ASN A 54 -5.359 3.695 -18.480 1.00 0.00 O ATOM 110 ND2 ASN A 54 -6.012 5.692 -17.912 1.00 0.00 N ATOM 0 H ASN A 54 -6.263 3.664 -15.419 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.271 2.711 -16.192 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -3.996 5.784 -16.364 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -3.067 4.680 -17.358 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -6.799 5.638 -18.559 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.872 6.530 -17.348 1.00 0.00 H new ATOM 117 N PRO A 55 -2.772 2.560 -14.122 1.00 0.00 N ATOM 118 CA PRO A 55 -1.702 2.387 -13.097 1.00 0.00 C ATOM 119 C PRO A 55 -0.310 2.542 -13.723 1.00 0.00 C ATOM 120 O PRO A 55 0.591 3.094 -13.120 1.00 0.00 O ATOM 121 CB PRO A 55 -1.974 0.995 -12.512 1.00 0.00 C ATOM 122 CG PRO A 55 -2.703 0.274 -13.667 1.00 0.00 C ATOM 123 CD PRO A 55 -3.659 1.360 -14.178 1.00 0.00 C ATOM 0 HA PRO A 55 -1.716 3.145 -12.314 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -1.051 0.485 -12.236 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.591 1.047 -11.615 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.011 -0.056 -14.442 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.239 -0.610 -13.321 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -4.015 1.156 -15.188 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -4.540 1.467 -13.545 1.00 0.00 H new ATOM 131 N CYS A 56 -0.205 2.033 -14.926 1.00 0.00 N ATOM 132 CA CYS A 56 1.076 2.092 -15.694 1.00 0.00 C ATOM 133 C CYS A 56 1.497 3.576 -15.827 1.00 0.00 C ATOM 134 O CYS A 56 0.649 4.448 -15.842 1.00 0.00 O ATOM 135 CB CYS A 56 0.812 1.440 -17.064 1.00 0.00 C ATOM 136 SG CYS A 56 -0.192 -0.073 -17.073 1.00 0.00 S ATOM 0 H CYS A 56 -0.970 1.570 -15.417 1.00 0.00 H new ATOM 0 HA CYS A 56 1.888 1.560 -15.198 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.322 2.176 -17.701 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.774 1.212 -17.522 1.00 0.00 H new ATOM 141 N LEU A 57 2.781 3.823 -15.924 1.00 0.00 N ATOM 142 CA LEU A 57 3.298 5.229 -16.049 1.00 0.00 C ATOM 143 C LEU A 57 4.045 5.437 -17.376 1.00 0.00 C ATOM 144 O LEU A 57 4.262 4.495 -18.111 1.00 0.00 O ATOM 145 CB LEU A 57 4.257 5.512 -14.861 1.00 0.00 C ATOM 146 CG LEU A 57 3.620 5.120 -13.494 1.00 0.00 C ATOM 147 CD1 LEU A 57 4.704 5.235 -12.402 1.00 0.00 C ATOM 148 CD2 LEU A 57 2.458 6.073 -13.140 1.00 0.00 C ATOM 0 H LEU A 57 3.504 3.104 -15.922 1.00 0.00 H new ATOM 0 HA LEU A 57 2.452 5.917 -16.032 1.00 0.00 H new ATOM 0 HB2 LEU A 57 5.184 4.956 -15.002 1.00 0.00 H new ATOM 0 HB3 LEU A 57 4.518 6.570 -14.850 1.00 0.00 H new ATOM 0 HG LEU A 57 3.233 4.103 -13.558 1.00 0.00 H new ATOM 0 HD11 LEU A 57 4.278 4.964 -11.436 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.529 4.562 -12.636 1.00 0.00 H new ATOM 0 HD13 LEU A 57 5.072 6.260 -12.362 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.027 5.782 -12.182 1.00 0.00 H new ATOM 0 HD22 LEU A 57 2.833 7.094 -13.074 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.693 6.017 -13.914 1.00 0.00 H new ATOM 160 N ASN A 58 4.392 6.684 -17.611 1.00 0.00 N ATOM 161 CA ASN A 58 5.133 7.166 -18.834 1.00 0.00 C ATOM 162 C ASN A 58 4.154 7.523 -19.953 1.00 0.00 C ATOM 163 O ASN A 58 4.358 8.461 -20.700 1.00 0.00 O ATOM 164 CB ASN A 58 6.125 6.097 -19.413 1.00 0.00 C ATOM 165 CG ASN A 58 7.155 5.674 -18.356 1.00 0.00 C ATOM 166 OD1 ASN A 58 7.282 4.410 -18.064 1.00 0.00 O flip ATOM 167 ND2 ASN A 58 7.855 6.489 -17.788 1.00 0.00 N flip ATOM 0 H ASN A 58 4.176 7.438 -16.959 1.00 0.00 H new ATOM 0 HA ASN A 58 5.700 8.037 -18.504 1.00 0.00 H new ATOM 0 HB2 ASN A 58 5.567 5.224 -19.752 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.638 6.506 -20.283 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.764 7.481 -18.008 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.533 6.181 -17.091 1.00 0.00 H new ATOM 174 N GLY A 59 3.116 6.735 -20.012 1.00 0.00 N ATOM 175 CA GLY A 59 2.038 6.894 -21.029 1.00 0.00 C ATOM 176 C GLY A 59 1.881 5.523 -21.679 1.00 0.00 C ATOM 177 O GLY A 59 2.044 5.361 -22.873 1.00 0.00 O ATOM 0 H GLY A 59 2.966 5.956 -19.370 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.106 7.217 -20.565 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.305 7.650 -21.768 1.00 0.00 H new ATOM 181 N GLY A 60 1.565 4.581 -20.827 1.00 0.00 N ATOM 182 CA GLY A 60 1.365 3.163 -21.246 1.00 0.00 C ATOM 183 C GLY A 60 -0.112 2.787 -21.106 1.00 0.00 C ATOM 184 O GLY A 60 -0.932 3.599 -20.722 1.00 0.00 O ATOM 0 H GLY A 60 1.434 4.743 -19.829 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.688 3.030 -22.279 1.00 0.00 H new ATOM 0 HA3 GLY A 60 1.978 2.503 -20.633 1.00 0.00 H new ATOM 188 N SER A 61 -0.392 1.553 -21.429 1.00 0.00 N ATOM 189 CA SER A 61 -1.786 1.020 -21.352 1.00 0.00 C ATOM 190 C SER A 61 -1.826 -0.120 -20.335 1.00 0.00 C ATOM 191 O SER A 61 -0.816 -0.727 -20.046 1.00 0.00 O ATOM 192 CB SER A 61 -2.205 0.484 -22.734 1.00 0.00 C ATOM 193 OG SER A 61 -3.585 0.161 -22.619 1.00 0.00 O ATOM 0 H SER A 61 0.301 0.877 -21.750 1.00 0.00 H new ATOM 0 HA SER A 61 -2.469 1.813 -21.047 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.041 1.232 -23.510 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.619 -0.393 -23.008 1.00 0.00 H new ATOM 0 HG SER A 61 -3.912 -0.187 -23.475 1.00 0.00 H new ATOM 199 N CYS A 62 -3.007 -0.375 -19.841 1.00 0.00 N ATOM 200 CA CYS A 62 -3.216 -1.462 -18.842 1.00 0.00 C ATOM 201 C CYS A 62 -4.032 -2.528 -19.572 1.00 0.00 C ATOM 202 O CYS A 62 -5.095 -2.244 -20.090 1.00 0.00 O ATOM 203 CB CYS A 62 -3.999 -0.924 -17.644 1.00 0.00 C ATOM 204 SG CYS A 62 -4.581 -2.155 -16.457 1.00 0.00 S ATOM 0 H CYS A 62 -3.853 0.135 -20.093 1.00 0.00 H new ATOM 0 HA CYS A 62 -2.275 -1.860 -18.464 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -3.369 -0.209 -17.115 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -4.862 -0.373 -18.018 1.00 0.00 H new ATOM 209 N LYS A 63 -3.504 -3.724 -19.590 1.00 0.00 N ATOM 210 CA LYS A 63 -4.175 -4.869 -20.266 1.00 0.00 C ATOM 211 C LYS A 63 -4.449 -5.891 -19.156 1.00 0.00 C ATOM 212 O LYS A 63 -3.727 -5.926 -18.178 1.00 0.00 O ATOM 213 CB LYS A 63 -3.181 -5.372 -21.337 1.00 0.00 C ATOM 214 CG LYS A 63 -3.821 -6.399 -22.287 1.00 0.00 C ATOM 215 CD LYS A 63 -2.774 -6.734 -23.379 1.00 0.00 C ATOM 216 CE LYS A 63 -3.362 -7.684 -24.436 1.00 0.00 C ATOM 217 NZ LYS A 63 -3.632 -9.027 -23.849 1.00 0.00 N ATOM 0 H LYS A 63 -2.613 -3.958 -19.152 1.00 0.00 H new ATOM 0 HA LYS A 63 -5.117 -4.639 -20.765 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.813 -4.525 -21.915 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -2.318 -5.822 -20.846 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.109 -7.298 -21.743 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.728 -5.994 -22.736 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.437 -5.815 -23.859 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.899 -7.193 -22.919 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.285 -7.264 -24.835 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.668 -7.780 -25.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.964 -9.671 -24.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.758 -9.404 -23.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.362 -8.944 -23.113 1.00 0.00 H new ATOM 231 N ASP A 64 -5.465 -6.701 -19.324 1.00 0.00 N ATOM 232 CA ASP A 64 -5.780 -7.717 -18.269 1.00 0.00 C ATOM 233 C ASP A 64 -5.398 -9.105 -18.775 1.00 0.00 C ATOM 234 O ASP A 64 -5.279 -9.324 -19.966 1.00 0.00 O ATOM 235 CB ASP A 64 -7.289 -7.661 -17.952 1.00 0.00 C ATOM 236 CG ASP A 64 -7.608 -8.645 -16.803 1.00 0.00 C ATOM 237 OD1 ASP A 64 -7.170 -8.358 -15.699 1.00 0.00 O ATOM 238 OD2 ASP A 64 -8.266 -9.632 -17.095 1.00 0.00 O ATOM 0 H ASP A 64 -6.084 -6.705 -20.135 1.00 0.00 H new ATOM 0 HA ASP A 64 -5.215 -7.504 -17.362 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -7.575 -6.648 -17.668 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -7.868 -7.919 -18.839 1.00 0.00 H new ATOM 243 N ASP A 65 -5.220 -9.994 -17.833 1.00 0.00 N ATOM 244 CA ASP A 65 -4.840 -11.393 -18.159 1.00 0.00 C ATOM 245 C ASP A 65 -5.899 -12.393 -17.695 1.00 0.00 C ATOM 246 O ASP A 65 -6.729 -12.827 -18.471 1.00 0.00 O ATOM 247 CB ASP A 65 -3.473 -11.635 -17.482 1.00 0.00 C ATOM 248 CG ASP A 65 -3.019 -13.097 -17.626 1.00 0.00 C ATOM 249 OD1 ASP A 65 -2.864 -13.517 -18.761 1.00 0.00 O ATOM 250 OD2 ASP A 65 -2.855 -13.711 -16.584 1.00 0.00 O ATOM 0 H ASP A 65 -5.325 -9.803 -16.837 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.769 -11.540 -19.237 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.726 -10.976 -17.925 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.539 -11.377 -16.425 1.00 0.00 H new ATOM 255 N ILE A 66 -5.826 -12.721 -16.433 1.00 0.00 N ATOM 256 CA ILE A 66 -6.786 -13.693 -15.823 1.00 0.00 C ATOM 257 C ILE A 66 -7.368 -13.148 -14.515 1.00 0.00 C ATOM 258 O ILE A 66 -8.552 -12.896 -14.405 1.00 0.00 O ATOM 259 CB ILE A 66 -6.017 -15.035 -15.591 1.00 0.00 C ATOM 260 CG1 ILE A 66 -5.508 -15.579 -16.962 1.00 0.00 C ATOM 261 CG2 ILE A 66 -6.985 -16.066 -14.966 1.00 0.00 C ATOM 262 CD1 ILE A 66 -4.538 -16.759 -16.760 1.00 0.00 C ATOM 0 H ILE A 66 -5.130 -12.351 -15.786 1.00 0.00 H new ATOM 0 HA ILE A 66 -7.632 -13.858 -16.490 1.00 0.00 H new ATOM 0 HB ILE A 66 -5.171 -14.867 -14.925 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -6.356 -15.900 -17.568 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -5.007 -14.781 -17.511 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -6.458 -17.006 -14.800 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -7.357 -15.686 -14.015 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -7.823 -16.234 -15.642 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -4.197 -17.120 -17.730 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -3.680 -16.429 -16.174 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -5.049 -17.564 -16.232 1.00 0.00 H new ATOM 274 N ASN A 67 -6.480 -12.988 -13.573 1.00 0.00 N ATOM 275 CA ASN A 67 -6.831 -12.469 -12.211 1.00 0.00 C ATOM 276 C ASN A 67 -6.145 -11.127 -12.003 1.00 0.00 C ATOM 277 O ASN A 67 -6.713 -10.197 -11.464 1.00 0.00 O ATOM 278 CB ASN A 67 -6.343 -13.460 -11.146 1.00 0.00 C ATOM 279 CG ASN A 67 -6.956 -14.843 -11.394 1.00 0.00 C ATOM 280 OD1 ASN A 67 -8.156 -15.025 -11.361 1.00 0.00 O ATOM 281 ND2 ASN A 67 -6.159 -15.844 -11.649 1.00 0.00 N ATOM 0 H ASN A 67 -5.490 -13.202 -13.692 1.00 0.00 H new ATOM 0 HA ASN A 67 -7.911 -12.351 -12.127 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -5.255 -13.526 -11.170 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -6.618 -13.104 -10.153 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -6.545 -16.773 -11.819 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -5.150 -15.698 -11.678 1.00 0.00 H new ATOM 288 N SER A 68 -4.923 -11.103 -12.458 1.00 0.00 N ATOM 289 CA SER A 68 -4.067 -9.888 -12.357 1.00 0.00 C ATOM 290 C SER A 68 -3.957 -9.231 -13.734 1.00 0.00 C ATOM 291 O SER A 68 -4.585 -9.644 -14.691 1.00 0.00 O ATOM 292 CB SER A 68 -2.672 -10.306 -11.847 1.00 0.00 C ATOM 293 OG SER A 68 -2.907 -10.923 -10.588 1.00 0.00 O ATOM 0 H SER A 68 -4.470 -11.898 -12.908 1.00 0.00 H new ATOM 0 HA SER A 68 -4.505 -9.172 -11.662 1.00 0.00 H new ATOM 0 HB2 SER A 68 -2.189 -10.995 -12.540 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.014 -9.443 -11.746 1.00 0.00 H new ATOM 0 HG SER A 68 -2.055 -11.217 -10.204 1.00 0.00 H new ATOM 299 N TYR A 69 -3.144 -8.210 -13.769 1.00 0.00 N ATOM 300 CA TYR A 69 -2.913 -7.444 -15.029 1.00 0.00 C ATOM 301 C TYR A 69 -1.481 -7.508 -15.530 1.00 0.00 C ATOM 302 O TYR A 69 -0.583 -8.040 -14.906 1.00 0.00 O ATOM 303 CB TYR A 69 -3.288 -5.972 -14.801 1.00 0.00 C ATOM 304 CG TYR A 69 -2.313 -5.177 -13.880 1.00 0.00 C ATOM 305 CD1 TYR A 69 -1.475 -5.768 -12.942 1.00 0.00 C ATOM 306 CD2 TYR A 69 -2.277 -3.797 -13.997 1.00 0.00 C ATOM 307 CE1 TYR A 69 -0.638 -5.007 -12.156 1.00 0.00 C ATOM 308 CE2 TYR A 69 -1.437 -3.039 -13.207 1.00 0.00 C ATOM 309 CZ TYR A 69 -0.612 -3.638 -12.282 1.00 0.00 C ATOM 310 OH TYR A 69 0.225 -2.872 -11.498 1.00 0.00 O ATOM 0 H TYR A 69 -2.621 -7.868 -12.963 1.00 0.00 H new ATOM 0 HA TYR A 69 -3.539 -7.908 -15.791 1.00 0.00 H new ATOM 0 HB2 TYR A 69 -3.339 -5.472 -15.768 1.00 0.00 H new ATOM 0 HB3 TYR A 69 -4.287 -5.930 -14.368 1.00 0.00 H new ATOM 0 HD1 TYR A 69 -1.480 -6.842 -12.827 1.00 0.00 H new ATOM 0 HD2 TYR A 69 -2.916 -3.307 -14.717 1.00 0.00 H new ATOM 0 HE1 TYR A 69 0.004 -5.490 -11.434 1.00 0.00 H new ATOM 0 HE2 TYR A 69 -1.427 -1.965 -13.316 1.00 0.00 H new ATOM 0 HH TYR A 69 0.110 -1.926 -11.725 1.00 0.00 H new ATOM 320 N GLU A 70 -1.371 -6.925 -16.687 1.00 0.00 N ATOM 321 CA GLU A 70 -0.089 -6.826 -17.424 1.00 0.00 C ATOM 322 C GLU A 70 -0.088 -5.415 -18.013 1.00 0.00 C ATOM 323 O GLU A 70 -1.087 -5.003 -18.569 1.00 0.00 O ATOM 324 CB GLU A 70 -0.085 -7.903 -18.523 1.00 0.00 C ATOM 325 CG GLU A 70 1.225 -7.869 -19.337 1.00 0.00 C ATOM 326 CD GLU A 70 1.154 -8.943 -20.442 1.00 0.00 C ATOM 327 OE1 GLU A 70 0.322 -8.770 -21.321 1.00 0.00 O ATOM 328 OE2 GLU A 70 1.932 -9.878 -20.345 1.00 0.00 O ATOM 0 H GLU A 70 -2.158 -6.493 -17.172 1.00 0.00 H new ATOM 0 HA GLU A 70 0.795 -6.986 -16.806 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -0.209 -8.887 -18.071 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -0.934 -7.749 -19.189 1.00 0.00 H new ATOM 0 HG2 GLU A 70 1.369 -6.883 -19.778 1.00 0.00 H new ATOM 0 HG3 GLU A 70 2.079 -8.054 -18.685 1.00 0.00 H new ATOM 335 N CYS A 71 1.000 -4.700 -17.892 1.00 0.00 N ATOM 336 CA CYS A 71 1.010 -3.325 -18.475 1.00 0.00 C ATOM 337 C CYS A 71 1.740 -3.439 -19.801 1.00 0.00 C ATOM 338 O CYS A 71 2.639 -4.242 -19.968 1.00 0.00 O ATOM 339 CB CYS A 71 1.765 -2.324 -17.580 1.00 0.00 C ATOM 340 SG CYS A 71 0.868 -1.562 -16.206 1.00 0.00 S ATOM 0 H CYS A 71 1.859 -4.996 -17.429 1.00 0.00 H new ATOM 0 HA CYS A 71 -0.011 -2.959 -18.579 1.00 0.00 H new ATOM 0 HB2 CYS A 71 2.634 -2.836 -17.167 1.00 0.00 H new ATOM 0 HB3 CYS A 71 2.140 -1.524 -18.218 1.00 0.00 H new ATOM 345 N TRP A 72 1.303 -2.606 -20.699 1.00 0.00 N ATOM 346 CA TRP A 72 1.886 -2.563 -22.059 1.00 0.00 C ATOM 347 C TRP A 72 2.540 -1.198 -22.124 1.00 0.00 C ATOM 348 O TRP A 72 1.858 -0.192 -22.100 1.00 0.00 O ATOM 349 CB TRP A 72 0.776 -2.678 -23.119 1.00 0.00 C ATOM 350 CG TRP A 72 1.468 -2.813 -24.480 1.00 0.00 C ATOM 351 CD1 TRP A 72 2.440 -3.718 -24.768 1.00 0.00 C ATOM 352 CD2 TRP A 72 1.231 -2.063 -25.570 1.00 0.00 C ATOM 353 NE1 TRP A 72 2.728 -3.450 -26.027 1.00 0.00 N ATOM 354 CE2 TRP A 72 2.051 -2.465 -26.601 1.00 0.00 C ATOM 355 CE3 TRP A 72 0.338 -1.031 -25.751 1.00 0.00 C ATOM 356 CZ2 TRP A 72 1.977 -1.828 -27.822 1.00 0.00 C ATOM 357 CZ3 TRP A 72 0.262 -0.394 -26.971 1.00 0.00 C ATOM 358 CH2 TRP A 72 1.083 -0.793 -28.007 1.00 0.00 C ATOM 0 H TRP A 72 0.548 -1.939 -20.540 1.00 0.00 H new ATOM 0 HA TRP A 72 2.584 -3.378 -22.250 1.00 0.00 H new ATOM 0 HB2 TRP A 72 0.142 -3.542 -22.921 1.00 0.00 H new ATOM 0 HB3 TRP A 72 0.132 -1.799 -23.100 1.00 0.00 H new ATOM 0 HD1 TRP A 72 2.871 -4.471 -24.125 1.00 0.00 H new ATOM 0 HE1 TRP A 72 3.439 -3.976 -26.535 1.00 0.00 H new ATOM 0 HE3 TRP A 72 -0.302 -0.721 -24.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 72 2.619 -2.139 -28.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 72 -0.438 0.415 -27.116 1.00 0.00 H new ATOM 0 HH2 TRP A 72 1.025 -0.294 -28.963 1.00 0.00 H new ATOM 369 N CYS A 73 3.841 -1.215 -22.200 1.00 0.00 N ATOM 370 CA CYS A 73 4.605 0.050 -22.264 1.00 0.00 C ATOM 371 C CYS A 73 5.032 0.251 -23.721 1.00 0.00 C ATOM 372 O CYS A 73 5.171 -0.718 -24.444 1.00 0.00 O ATOM 373 CB CYS A 73 5.806 -0.108 -21.355 1.00 0.00 C ATOM 374 SG CYS A 73 5.581 -0.988 -19.788 1.00 0.00 S ATOM 0 H CYS A 73 4.408 -2.062 -22.220 1.00 0.00 H new ATOM 0 HA CYS A 73 4.025 0.915 -21.942 1.00 0.00 H new ATOM 0 HB2 CYS A 73 6.584 -0.623 -21.918 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.184 0.888 -21.126 1.00 0.00 H new ATOM 379 N PRO A 74 5.231 1.484 -24.131 1.00 0.00 N ATOM 380 CA PRO A 74 5.852 1.773 -25.449 1.00 0.00 C ATOM 381 C PRO A 74 7.251 1.150 -25.555 1.00 0.00 C ATOM 382 O PRO A 74 7.838 0.722 -24.578 1.00 0.00 O ATOM 383 CB PRO A 74 5.837 3.305 -25.542 1.00 0.00 C ATOM 384 CG PRO A 74 5.775 3.771 -24.067 1.00 0.00 C ATOM 385 CD PRO A 74 4.888 2.724 -23.379 1.00 0.00 C ATOM 0 HA PRO A 74 5.316 1.332 -26.289 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.728 3.683 -26.043 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.977 3.662 -26.109 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.768 3.808 -23.619 1.00 0.00 H new ATOM 0 HG3 PRO A 74 5.350 4.771 -23.983 1.00 0.00 H new ATOM 0 HD2 PRO A 74 5.114 2.632 -22.317 1.00 0.00 H new ATOM 0 HD3 PRO A 74 3.829 2.970 -23.459 1.00 0.00 H new ATOM 393 N PHE A 75 7.744 1.140 -26.763 1.00 0.00 N ATOM 394 CA PHE A 75 9.091 0.558 -27.028 1.00 0.00 C ATOM 395 C PHE A 75 10.186 1.420 -26.385 1.00 0.00 C ATOM 396 O PHE A 75 10.498 2.496 -26.859 1.00 0.00 O ATOM 397 CB PHE A 75 9.291 0.472 -28.557 1.00 0.00 C ATOM 398 CG PHE A 75 10.434 -0.509 -28.867 1.00 0.00 C ATOM 399 CD1 PHE A 75 10.265 -1.865 -28.637 1.00 0.00 C ATOM 400 CD2 PHE A 75 11.639 -0.061 -29.374 1.00 0.00 C ATOM 401 CE1 PHE A 75 11.281 -2.755 -28.909 1.00 0.00 C ATOM 402 CE2 PHE A 75 12.657 -0.952 -29.647 1.00 0.00 C ATOM 403 CZ PHE A 75 12.478 -2.300 -29.415 1.00 0.00 C ATOM 0 H PHE A 75 7.268 1.513 -27.584 1.00 0.00 H new ATOM 0 HA PHE A 75 9.158 -0.438 -26.591 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.371 0.139 -29.037 1.00 0.00 H new ATOM 0 HB3 PHE A 75 9.523 1.458 -28.961 1.00 0.00 H new ATOM 0 HD1 PHE A 75 9.328 -2.228 -28.241 1.00 0.00 H new ATOM 0 HD2 PHE A 75 11.785 0.993 -29.558 1.00 0.00 H new ATOM 0 HE1 PHE A 75 11.138 -3.810 -28.725 1.00 0.00 H new ATOM 0 HE2 PHE A 75 13.596 -0.593 -30.043 1.00 0.00 H new ATOM 0 HZ PHE A 75 13.275 -2.997 -29.630 1.00 0.00 H new ATOM 413 N GLY A 76 10.726 0.898 -25.310 1.00 0.00 N ATOM 414 CA GLY A 76 11.808 1.606 -24.560 1.00 0.00 C ATOM 415 C GLY A 76 11.524 1.709 -23.058 1.00 0.00 C ATOM 416 O GLY A 76 12.399 2.123 -22.321 1.00 0.00 O ATOM 0 H GLY A 76 10.457 -0.003 -24.915 1.00 0.00 H new ATOM 0 HA2 GLY A 76 12.751 1.081 -24.711 1.00 0.00 H new ATOM 0 HA3 GLY A 76 11.932 2.608 -24.971 1.00 0.00 H new ATOM 420 N PHE A 77 10.335 1.343 -22.637 1.00 0.00 N ATOM 421 CA PHE A 77 9.996 1.423 -21.177 1.00 0.00 C ATOM 422 C PHE A 77 9.679 0.037 -20.604 1.00 0.00 C ATOM 423 O PHE A 77 9.090 -0.790 -21.274 1.00 0.00 O ATOM 424 CB PHE A 77 8.779 2.346 -20.996 1.00 0.00 C ATOM 425 CG PHE A 77 9.068 3.732 -21.598 1.00 0.00 C ATOM 426 CD1 PHE A 77 9.082 3.906 -22.972 1.00 0.00 C ATOM 427 CD2 PHE A 77 9.315 4.821 -20.784 1.00 0.00 C ATOM 428 CE1 PHE A 77 9.335 5.141 -23.525 1.00 0.00 C ATOM 429 CE2 PHE A 77 9.569 6.060 -21.336 1.00 0.00 C ATOM 430 CZ PHE A 77 9.579 6.221 -22.705 1.00 0.00 C ATOM 0 H PHE A 77 9.588 0.994 -23.237 1.00 0.00 H new ATOM 0 HA PHE A 77 10.857 1.821 -20.640 1.00 0.00 H new ATOM 0 HB2 PHE A 77 7.906 1.907 -21.478 1.00 0.00 H new ATOM 0 HB3 PHE A 77 8.542 2.444 -19.937 1.00 0.00 H new ATOM 0 HD1 PHE A 77 8.892 3.062 -23.618 1.00 0.00 H new ATOM 0 HD2 PHE A 77 9.309 4.702 -19.711 1.00 0.00 H new ATOM 0 HE1 PHE A 77 9.342 5.263 -24.598 1.00 0.00 H new ATOM 0 HE2 PHE A 77 9.761 6.906 -20.693 1.00 0.00 H new ATOM 0 HZ PHE A 77 9.778 7.192 -23.134 1.00 0.00 H new ATOM 440 N GLU A 78 10.087 -0.162 -19.374 1.00 0.00 N ATOM 441 CA GLU A 78 9.855 -1.460 -18.667 1.00 0.00 C ATOM 442 C GLU A 78 9.399 -1.239 -17.213 1.00 0.00 C ATOM 443 O GLU A 78 9.286 -0.118 -16.751 1.00 0.00 O ATOM 444 CB GLU A 78 11.172 -2.270 -18.707 1.00 0.00 C ATOM 445 CG GLU A 78 12.303 -1.501 -17.983 1.00 0.00 C ATOM 446 CD GLU A 78 13.618 -2.295 -18.065 1.00 0.00 C ATOM 447 OE1 GLU A 78 13.645 -3.371 -17.488 1.00 0.00 O ATOM 448 OE2 GLU A 78 14.524 -1.781 -18.701 1.00 0.00 O ATOM 0 H GLU A 78 10.582 0.536 -18.819 1.00 0.00 H new ATOM 0 HA GLU A 78 9.057 -2.008 -19.168 1.00 0.00 H new ATOM 0 HB2 GLU A 78 11.023 -3.241 -18.234 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.458 -2.460 -19.742 1.00 0.00 H new ATOM 0 HG2 GLU A 78 12.433 -0.518 -18.436 1.00 0.00 H new ATOM 0 HG3 GLU A 78 12.032 -1.337 -16.940 1.00 0.00 H new ATOM 455 N GLY A 79 9.158 -2.338 -16.541 1.00 0.00 N ATOM 456 CA GLY A 79 8.706 -2.308 -15.115 1.00 0.00 C ATOM 457 C GLY A 79 7.380 -3.058 -14.943 1.00 0.00 C ATOM 458 O GLY A 79 6.893 -3.691 -15.860 1.00 0.00 O ATOM 0 H GLY A 79 9.258 -3.275 -16.930 1.00 0.00 H new ATOM 0 HA2 GLY A 79 9.468 -2.758 -14.479 1.00 0.00 H new ATOM 0 HA3 GLY A 79 8.588 -1.275 -14.789 1.00 0.00 H new ATOM 462 N LYS A 80 6.838 -2.953 -13.756 1.00 0.00 N ATOM 463 CA LYS A 80 5.544 -3.624 -13.416 1.00 0.00 C ATOM 464 C LYS A 80 4.404 -2.767 -13.963 1.00 0.00 C ATOM 465 O LYS A 80 3.485 -3.249 -14.595 1.00 0.00 O ATOM 466 CB LYS A 80 5.455 -3.739 -11.886 1.00 0.00 C ATOM 467 CG LYS A 80 4.141 -4.439 -11.461 1.00 0.00 C ATOM 468 CD LYS A 80 4.079 -4.504 -9.917 1.00 0.00 C ATOM 469 CE LYS A 80 2.747 -5.133 -9.461 1.00 0.00 C ATOM 470 NZ LYS A 80 2.627 -6.533 -9.959 1.00 0.00 N ATOM 0 H LYS A 80 7.247 -2.418 -12.990 1.00 0.00 H new ATOM 0 HA LYS A 80 5.480 -4.620 -13.853 1.00 0.00 H new ATOM 0 HB2 LYS A 80 6.310 -4.301 -11.509 1.00 0.00 H new ATOM 0 HB3 LYS A 80 5.504 -2.746 -11.439 1.00 0.00 H new ATOM 0 HG2 LYS A 80 3.281 -3.893 -11.849 1.00 0.00 H new ATOM 0 HG3 LYS A 80 4.097 -5.444 -11.882 1.00 0.00 H new ATOM 0 HD2 LYS A 80 4.915 -5.091 -9.537 1.00 0.00 H new ATOM 0 HD3 LYS A 80 4.177 -3.502 -9.500 1.00 0.00 H new ATOM 0 HE2 LYS A 80 2.688 -5.123 -8.373 1.00 0.00 H new ATOM 0 HE3 LYS A 80 1.912 -4.537 -9.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 1.844 -7.010 -9.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 2.440 -6.523 -10.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 3.514 -7.044 -9.774 1.00 0.00 H new ATOM 484 N ASN A 81 4.545 -1.506 -13.672 1.00 0.00 N ATOM 485 CA ASN A 81 3.567 -0.471 -14.092 1.00 0.00 C ATOM 486 C ASN A 81 4.357 0.567 -14.892 1.00 0.00 C ATOM 487 O ASN A 81 4.195 1.756 -14.707 1.00 0.00 O ATOM 488 CB ASN A 81 2.924 0.115 -12.803 1.00 0.00 C ATOM 489 CG ASN A 81 4.001 0.610 -11.819 1.00 0.00 C ATOM 490 OD1 ASN A 81 4.166 -0.031 -10.694 1.00 0.00 O flip ATOM 491 ND2 ASN A 81 4.701 1.573 -12.061 1.00 0.00 N flip ATOM 0 H ASN A 81 5.332 -1.138 -13.138 1.00 0.00 H new ATOM 0 HA ASN A 81 2.759 -0.851 -14.717 1.00 0.00 H new ATOM 0 HB2 ASN A 81 2.262 0.940 -13.066 1.00 0.00 H new ATOM 0 HB3 ASN A 81 2.310 -0.646 -12.321 1.00 0.00 H new ATOM 0 HD21 ASN A 81 4.582 2.083 -12.937 1.00 0.00 H new ATOM 0 HD22 ASN A 81 5.407 1.872 -11.389 1.00 0.00 H new ATOM 498 N CYS A 82 5.189 0.052 -15.768 1.00 0.00 N ATOM 499 CA CYS A 82 6.067 0.888 -16.661 1.00 0.00 C ATOM 500 C CYS A 82 6.593 2.102 -15.870 1.00 0.00 C ATOM 501 O CYS A 82 6.114 3.207 -16.020 1.00 0.00 O ATOM 502 CB CYS A 82 5.237 1.353 -17.881 1.00 0.00 C ATOM 503 SG CYS A 82 4.245 0.118 -18.755 1.00 0.00 S ATOM 0 H CYS A 82 5.301 -0.952 -15.907 1.00 0.00 H new ATOM 0 HA CYS A 82 6.919 0.304 -17.009 1.00 0.00 H new ATOM 0 HB2 CYS A 82 4.566 2.144 -17.546 1.00 0.00 H new ATOM 0 HB3 CYS A 82 5.923 1.800 -18.600 1.00 0.00 H new ATOM 508 N GLU A 83 7.576 1.834 -15.048 1.00 0.00 N ATOM 509 CA GLU A 83 8.200 2.893 -14.190 1.00 0.00 C ATOM 510 C GLU A 83 9.563 3.349 -14.724 1.00 0.00 C ATOM 511 O GLU A 83 10.048 4.403 -14.357 1.00 0.00 O ATOM 512 CB GLU A 83 8.319 2.302 -12.766 1.00 0.00 C ATOM 513 CG GLU A 83 8.889 3.335 -11.766 1.00 0.00 C ATOM 514 CD GLU A 83 8.857 2.743 -10.343 1.00 0.00 C ATOM 515 OE1 GLU A 83 9.573 1.775 -10.135 1.00 0.00 O ATOM 516 OE2 GLU A 83 8.117 3.290 -9.542 1.00 0.00 O ATOM 0 H GLU A 83 7.982 0.906 -14.932 1.00 0.00 H new ATOM 0 HA GLU A 83 7.578 3.788 -14.190 1.00 0.00 H new ATOM 0 HB2 GLU A 83 7.338 1.969 -12.427 1.00 0.00 H new ATOM 0 HB3 GLU A 83 8.963 1.423 -12.789 1.00 0.00 H new ATOM 0 HG2 GLU A 83 9.911 3.597 -12.040 1.00 0.00 H new ATOM 0 HG3 GLU A 83 8.304 4.254 -11.803 1.00 0.00 H new ATOM 523 N LEU A 84 10.133 2.545 -15.579 1.00 0.00 N ATOM 524 CA LEU A 84 11.455 2.841 -16.188 1.00 0.00 C ATOM 525 C LEU A 84 11.231 3.239 -17.655 1.00 0.00 C ATOM 526 O LEU A 84 11.826 4.226 -18.057 1.00 0.00 O ATOM 527 CB LEU A 84 12.293 1.571 -16.064 1.00 0.00 C ATOM 528 CG LEU A 84 12.603 1.251 -14.574 1.00 0.00 C ATOM 529 CD1 LEU A 84 13.243 -0.149 -14.484 1.00 0.00 C ATOM 530 CD2 LEU A 84 13.613 2.274 -14.001 1.00 0.00 C ATOM 531 OXT LEU A 84 10.473 2.530 -18.294 1.00 0.00 O ATOM 0 H LEU A 84 9.720 1.666 -15.889 1.00 0.00 H new ATOM 0 HA LEU A 84 11.973 3.663 -15.694 1.00 0.00 H new ATOM 0 HB2 LEU A 84 11.761 0.734 -16.516 1.00 0.00 H new ATOM 0 HB3 LEU A 84 13.225 1.691 -16.616 1.00 0.00 H new ATOM 0 HG LEU A 84 11.673 1.295 -14.007 1.00 0.00 H new ATOM 0 HD11 LEU A 84 13.464 -0.382 -13.442 1.00 0.00 H new ATOM 0 HD12 LEU A 84 12.552 -0.891 -14.883 1.00 0.00 H new ATOM 0 HD13 LEU A 84 14.166 -0.165 -15.063 1.00 0.00 H new ATOM 0 HD21 LEU A 84 13.819 2.036 -12.957 1.00 0.00 H new ATOM 0 HD22 LEU A 84 14.540 2.230 -14.573 1.00 0.00 H new ATOM 0 HD23 LEU A 84 13.192 3.277 -14.068 1.00 0.00 H new TER 543 LEU A 84 CONECT 72 204 CONECT 136 340 CONECT 204 72 CONECT 340 136 CONECT 374 503 CONECT 503 374 END