USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 hets) 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 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC H2D : A 71 HEC O2D : A 71 HEC CGD :(short bond) USER MOD Set 1.1: A 41 LYS NZ :NH3+ 124:sc= 1.1 (180deg=-0.0232) USER MOD Set 1.2: A 71 HEC O2A : rot 177:sc= 1.02 USER MOD Set 2.1: A 43 SER OG : rot 86:sc= 2.27 USER MOD Set 2.2: A 46 LYS NZ :NH3+ -117:sc= 1.31 (180deg=-0.282) USER MOD Single : A 1 ALA N :NH3+ -177:sc= 2.37 (180deg=2.3) USER MOD Single : A 5 THR OG1 : rot 33:sc= 0.555 USER MOD Single : A 6 TYR OH : rot 70:sc= 1.06 USER MOD Single : A 8 ASN : amide:sc= -1.78 K(o=-1.8,f=-2.8) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0077) USER MOD Single : A 10 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.211) USER MOD Single : A 12 ASN : amide:sc= -0.357 X(o=-0.36,f=-0.11) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= 1.2 (180deg=0.752) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 164:sc= 1.27 (180deg=1.17) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.00614) USER MOD Single : A 51 THR OG1 : rot 172:sc= 1.23 USER MOD Single : A 54 LYS NZ :NH3+ 163:sc= 0.328 (180deg=0.0538) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.876 K(o=0.88,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0406 K(o=-0.041,f=-2.6!) USER MOD Single : A 60 THR OG1 : rot 70:sc= 0.971 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2A : rot 178:sc= 0 USER MOD Single : A 69 HEC O2D : rot -61:sc= 0.955 USER MOD Single : A 70 HEC O2A : rot 166:sc= 0 USER MOD Single : A 70 HEC O2D : rot 168:sc= -0.465 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.181 0.315 -8.405 1.00 0.00 N ATOM 2 CA ALA A 1 10.929 1.770 -8.326 1.00 0.00 C ATOM 3 C ALA A 1 9.449 2.039 -8.593 1.00 0.00 C ATOM 4 O ALA A 1 8.717 2.546 -7.744 1.00 0.00 O ATOM 5 CB ALA A 1 11.819 2.535 -9.313 1.00 0.00 C ATOM 0 H1 ALA A 1 12.176 0.122 -8.174 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.566 -0.181 -7.729 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.978 -0.021 -9.368 1.00 0.00 H new ATOM 0 HA ALA A 1 11.179 2.124 -7.326 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.614 3.603 -9.235 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.867 2.348 -9.078 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.609 2.198 -10.328 1.00 0.00 H new ATOM 13 N ASP A 2 9.027 1.603 -9.780 1.00 0.00 N ATOM 14 CA ASP A 2 7.732 1.057 -10.072 1.00 0.00 C ATOM 15 C ASP A 2 7.202 0.160 -8.958 1.00 0.00 C ATOM 16 O ASP A 2 6.068 0.340 -8.544 1.00 0.00 O ATOM 17 CB ASP A 2 7.865 0.253 -11.382 1.00 0.00 C ATOM 18 CG ASP A 2 8.934 -0.850 -11.329 1.00 0.00 C ATOM 19 OD1 ASP A 2 9.860 -0.717 -10.481 1.00 0.00 O ATOM 20 OD2 ASP A 2 8.817 -1.797 -12.127 1.00 0.00 O ATOM 0 H ASP A 2 9.629 1.630 -10.603 1.00 0.00 H new ATOM 0 HA ASP A 2 7.015 1.872 -10.167 1.00 0.00 H new ATOM 0 HB2 ASP A 2 6.902 -0.199 -11.619 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.104 0.939 -12.195 1.00 0.00 H new ATOM 25 N VAL A 3 8.009 -0.792 -8.489 1.00 0.00 N ATOM 26 CA VAL A 3 7.701 -1.656 -7.356 1.00 0.00 C ATOM 27 C VAL A 3 8.681 -1.361 -6.220 1.00 0.00 C ATOM 28 O VAL A 3 9.835 -1.011 -6.488 1.00 0.00 O ATOM 29 CB VAL A 3 7.723 -3.127 -7.815 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.115 -3.597 -8.262 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.195 -4.070 -6.729 1.00 0.00 C ATOM 0 H VAL A 3 8.921 -0.987 -8.901 1.00 0.00 H new ATOM 0 HA VAL A 3 6.700 -1.461 -6.972 1.00 0.00 H new ATOM 0 HB VAL A 3 7.061 -3.167 -8.680 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.064 -4.640 -8.573 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.455 -2.985 -9.098 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.816 -3.499 -7.433 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.227 -5.097 -7.092 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.815 -3.981 -5.837 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.167 -3.804 -6.484 1.00 0.00 H new ATOM 41 N VAL A 4 8.234 -1.497 -4.969 1.00 0.00 N ATOM 42 CA VAL A 4 9.081 -1.469 -3.780 1.00 0.00 C ATOM 43 C VAL A 4 8.621 -2.598 -2.867 1.00 0.00 C ATOM 44 O VAL A 4 7.519 -3.129 -3.033 1.00 0.00 O ATOM 45 CB VAL A 4 8.997 -0.102 -3.077 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.686 -0.079 -1.697 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.645 0.987 -3.929 1.00 0.00 C ATOM 0 H VAL A 4 7.247 -1.633 -4.752 1.00 0.00 H new ATOM 0 HA VAL A 4 10.127 -1.611 -4.050 1.00 0.00 H new ATOM 0 HB VAL A 4 7.932 0.082 -2.939 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.589 0.914 -1.258 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.215 -0.813 -1.043 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.742 -0.322 -1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.574 1.944 -3.412 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.694 0.742 -4.096 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.131 1.053 -4.888 1.00 0.00 H new ATOM 57 N THR A 5 9.460 -2.952 -1.889 1.00 0.00 N ATOM 58 CA THR A 5 9.009 -3.681 -0.730 1.00 0.00 C ATOM 59 C THR A 5 9.479 -3.041 0.575 1.00 0.00 C ATOM 60 O THR A 5 10.611 -2.575 0.676 1.00 0.00 O ATOM 61 CB THR A 5 9.436 -5.152 -0.830 1.00 0.00 C ATOM 62 OG1 THR A 5 9.022 -5.813 0.338 1.00 0.00 O ATOM 63 CG2 THR A 5 10.946 -5.353 -0.989 1.00 0.00 C ATOM 0 H THR A 5 10.457 -2.738 -1.890 1.00 0.00 H new ATOM 0 HA THR A 5 7.920 -3.640 -0.712 1.00 0.00 H new ATOM 0 HB THR A 5 8.968 -5.556 -1.728 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.184 -5.418 0.658 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.167 -6.419 -1.053 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.285 -4.857 -1.899 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.462 -4.926 -0.129 1.00 0.00 H new ATOM 71 N TYR A 6 8.599 -3.073 1.580 1.00 0.00 N ATOM 72 CA TYR A 6 8.984 -2.959 2.978 1.00 0.00 C ATOM 73 C TYR A 6 9.531 -4.312 3.436 1.00 0.00 C ATOM 74 O TYR A 6 8.764 -5.261 3.628 1.00 0.00 O ATOM 75 CB TYR A 6 7.800 -2.541 3.857 1.00 0.00 C ATOM 76 CG TYR A 6 6.962 -1.412 3.307 1.00 0.00 C ATOM 77 CD1 TYR A 6 7.524 -0.140 3.104 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.642 -1.665 2.905 1.00 0.00 C ATOM 79 CE1 TYR A 6 6.773 0.856 2.461 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.869 -0.653 2.328 1.00 0.00 C ATOM 81 CZ TYR A 6 5.439 0.605 2.095 1.00 0.00 C ATOM 82 OH TYR A 6 4.745 1.505 1.352 1.00 0.00 O ATOM 0 H TYR A 6 7.594 -3.180 1.439 1.00 0.00 H new ATOM 0 HA TYR A 6 9.746 -2.185 3.077 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.158 -3.408 4.011 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.180 -2.248 4.836 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.528 0.070 3.441 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.220 -2.649 3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.220 1.816 2.247 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.839 -0.840 2.064 1.00 0.00 H new ATOM 0 HH TYR A 6 5.104 1.522 0.440 1.00 0.00 H new ATOM 92 N GLU A 7 10.850 -4.423 3.602 1.00 0.00 N ATOM 93 CA GLU A 7 11.475 -5.631 4.119 1.00 0.00 C ATOM 94 C GLU A 7 11.253 -5.799 5.629 1.00 0.00 C ATOM 95 O GLU A 7 12.142 -5.642 6.463 1.00 0.00 O ATOM 96 CB GLU A 7 12.937 -5.720 3.702 1.00 0.00 C ATOM 97 CG GLU A 7 13.774 -4.456 3.954 1.00 0.00 C ATOM 98 CD GLU A 7 15.245 -4.700 3.636 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.800 -5.660 4.213 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.786 -3.924 2.821 1.00 0.00 O ATOM 0 H GLU A 7 11.510 -3.677 3.381 1.00 0.00 H new ATOM 0 HA GLU A 7 10.977 -6.486 3.662 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.398 -6.552 4.233 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.980 -5.957 2.639 1.00 0.00 H new ATOM 0 HG2 GLU A 7 13.397 -3.638 3.340 1.00 0.00 H new ATOM 0 HG3 GLU A 7 13.670 -4.148 4.994 1.00 0.00 H new ATOM 107 N ASN A 8 10.019 -6.155 5.957 1.00 0.00 N ATOM 108 CA ASN A 8 9.547 -6.371 7.323 1.00 0.00 C ATOM 109 C ASN A 8 10.064 -7.702 7.828 1.00 0.00 C ATOM 110 O ASN A 8 10.506 -8.533 7.032 1.00 0.00 O ATOM 111 CB ASN A 8 8.022 -6.403 7.417 1.00 0.00 C ATOM 112 CG ASN A 8 7.355 -5.389 6.517 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.648 -4.204 6.578 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.475 -5.866 5.647 1.00 0.00 N ATOM 0 H ASN A 8 9.292 -6.307 5.258 1.00 0.00 H new ATOM 0 HA ASN A 8 9.916 -5.538 7.921 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.668 -7.401 7.157 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.723 -6.218 8.449 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.012 -5.236 4.993 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.261 -6.863 5.632 1.00 0.00 H new ATOM 121 N LYS A 9 9.952 -7.937 9.137 1.00 0.00 N ATOM 122 CA LYS A 9 10.489 -9.148 9.724 1.00 0.00 C ATOM 123 C LYS A 9 9.440 -10.257 9.702 1.00 0.00 C ATOM 124 O LYS A 9 9.791 -11.411 9.472 1.00 0.00 O ATOM 125 CB LYS A 9 11.044 -8.867 11.126 1.00 0.00 C ATOM 126 CG LYS A 9 12.023 -7.679 11.168 1.00 0.00 C ATOM 127 CD LYS A 9 13.196 -7.832 10.181 1.00 0.00 C ATOM 128 CE LYS A 9 14.174 -6.649 10.217 1.00 0.00 C ATOM 129 NZ LYS A 9 14.894 -6.538 11.501 1.00 0.00 N ATOM 0 H LYS A 9 9.498 -7.307 9.798 1.00 0.00 H new ATOM 0 HA LYS A 9 11.330 -9.501 9.127 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.214 -8.669 11.804 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.551 -9.759 11.494 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.482 -6.761 10.941 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.417 -7.575 12.179 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.737 -8.750 10.410 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.801 -7.938 9.171 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.897 -6.757 9.409 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.626 -5.725 10.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.576 -5.754 11.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.213 -6.356 12.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.401 -7.426 11.693 1.00 0.00 H new ATOM 143 N LYS A 10 8.155 -9.928 9.895 1.00 0.00 N ATOM 144 CA LYS A 10 7.119 -10.953 9.753 1.00 0.00 C ATOM 145 C LYS A 10 7.042 -11.488 8.324 1.00 0.00 C ATOM 146 O LYS A 10 6.707 -12.654 8.126 1.00 0.00 O ATOM 147 CB LYS A 10 5.765 -10.520 10.340 1.00 0.00 C ATOM 148 CG LYS A 10 4.844 -9.701 9.421 1.00 0.00 C ATOM 149 CD LYS A 10 3.572 -10.445 9.001 1.00 0.00 C ATOM 150 CE LYS A 10 3.868 -11.643 8.104 1.00 0.00 C ATOM 151 NZ LYS A 10 2.673 -12.056 7.347 1.00 0.00 N ATOM 0 H LYS A 10 7.819 -8.997 10.140 1.00 0.00 H new ATOM 0 HA LYS A 10 7.419 -11.802 10.367 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.227 -11.416 10.650 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.956 -9.935 11.240 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.563 -8.779 9.931 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.399 -9.415 8.527 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.042 -10.783 9.891 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.908 -9.757 8.477 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.671 -11.391 7.411 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.222 -12.476 8.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.472 -13.059 7.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.860 -11.478 7.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.843 -11.923 6.330 1.00 0.00 H new ATOM 165 N GLY A 11 7.282 -10.633 7.327 1.00 0.00 N ATOM 166 CA GLY A 11 7.143 -10.996 5.935 1.00 0.00 C ATOM 167 C GLY A 11 7.239 -9.734 5.093 1.00 0.00 C ATOM 168 O GLY A 11 6.517 -8.765 5.362 1.00 0.00 O ATOM 0 H GLY A 11 7.579 -9.668 7.474 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.922 -11.702 5.649 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.187 -11.491 5.767 1.00 0.00 H new ATOM 172 N ASN A 12 8.154 -9.723 4.124 1.00 0.00 N ATOM 173 CA ASN A 12 8.424 -8.558 3.293 1.00 0.00 C ATOM 174 C ASN A 12 7.150 -8.191 2.535 1.00 0.00 C ATOM 175 O ASN A 12 6.568 -9.050 1.874 1.00 0.00 O ATOM 176 CB ASN A 12 9.557 -8.845 2.299 1.00 0.00 C ATOM 177 CG ASN A 12 10.931 -9.146 2.903 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.859 -9.456 2.165 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.114 -9.069 4.222 1.00 0.00 N ATOM 0 H ASN A 12 8.732 -10.532 3.895 1.00 0.00 H new ATOM 0 HA ASN A 12 8.736 -7.730 3.929 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.262 -9.693 1.680 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.656 -7.986 1.636 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.031 -9.269 4.622 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.337 -8.810 4.830 1.00 0.00 H new ATOM 186 N VAL A 13 6.693 -6.942 2.653 1.00 0.00 N ATOM 187 CA VAL A 13 5.491 -6.485 1.967 1.00 0.00 C ATOM 188 C VAL A 13 5.883 -5.829 0.664 1.00 0.00 C ATOM 189 O VAL A 13 6.529 -4.781 0.699 1.00 0.00 O ATOM 190 CB VAL A 13 4.681 -5.504 2.818 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.660 -4.746 1.962 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.941 -6.278 3.900 1.00 0.00 C ATOM 0 H VAL A 13 7.145 -6.227 3.223 1.00 0.00 H new ATOM 0 HA VAL A 13 4.859 -7.353 1.780 1.00 0.00 H new ATOM 0 HB VAL A 13 5.367 -4.783 3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.098 -4.056 2.592 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.181 -4.186 1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.974 -5.456 1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.361 -5.586 4.511 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.271 -7.001 3.436 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.661 -6.802 4.529 1.00 0.00 H new ATOM 202 N THR A 14 5.460 -6.406 -0.458 1.00 0.00 N ATOM 203 CA THR A 14 5.654 -5.797 -1.762 1.00 0.00 C ATOM 204 C THR A 14 4.457 -4.901 -2.072 1.00 0.00 C ATOM 205 O THR A 14 3.318 -5.247 -1.758 1.00 0.00 O ATOM 206 CB THR A 14 5.867 -6.887 -2.817 1.00 0.00 C ATOM 207 OG1 THR A 14 6.986 -7.657 -2.428 1.00 0.00 O ATOM 208 CG2 THR A 14 6.161 -6.297 -4.200 1.00 0.00 C ATOM 0 H THR A 14 4.976 -7.304 -0.485 1.00 0.00 H new ATOM 0 HA THR A 14 6.547 -5.173 -1.769 1.00 0.00 H new ATOM 0 HB THR A 14 4.956 -7.482 -2.883 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.240 -8.258 -3.159 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.305 -7.105 -4.917 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.323 -5.676 -4.517 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.064 -5.689 -4.152 1.00 0.00 H new ATOM 216 N PHE A 15 4.717 -3.750 -2.690 1.00 0.00 N ATOM 217 CA PHE A 15 3.693 -2.881 -3.237 1.00 0.00 C ATOM 218 C PHE A 15 4.174 -2.418 -4.603 1.00 0.00 C ATOM 219 O PHE A 15 5.321 -1.988 -4.748 1.00 0.00 O ATOM 220 CB PHE A 15 3.400 -1.698 -2.304 1.00 0.00 C ATOM 221 CG PHE A 15 4.585 -0.848 -1.906 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.494 -1.334 -0.949 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.712 0.468 -2.394 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.537 -0.516 -0.496 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.712 1.311 -1.881 1.00 0.00 C ATOM 226 CZ PHE A 15 6.609 0.819 -0.919 1.00 0.00 C ATOM 0 H PHE A 15 5.664 -3.395 -2.824 1.00 0.00 H new ATOM 0 HA PHE A 15 2.751 -3.420 -3.335 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.665 -1.055 -2.788 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.937 -2.085 -1.396 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.388 -2.337 -0.564 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.042 0.828 -3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.283 -0.912 0.177 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.790 2.332 -2.225 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.360 1.474 -0.502 1.00 0.00 H new ATOM 236 N ASP A 16 3.295 -2.518 -5.605 1.00 0.00 N ATOM 237 CA ASP A 16 3.478 -1.733 -6.807 1.00 0.00 C ATOM 238 C ASP A 16 3.135 -0.290 -6.429 1.00 0.00 C ATOM 239 O ASP A 16 2.300 -0.034 -5.560 1.00 0.00 O ATOM 240 CB ASP A 16 2.666 -2.297 -7.981 1.00 0.00 C ATOM 241 CG ASP A 16 3.133 -1.748 -9.331 1.00 0.00 C ATOM 242 OD1 ASP A 16 3.490 -0.552 -9.390 1.00 0.00 O ATOM 243 OD2 ASP A 16 3.082 -2.507 -10.321 1.00 0.00 O ATOM 0 H ASP A 16 2.473 -3.122 -5.601 1.00 0.00 H new ATOM 0 HA ASP A 16 4.504 -1.771 -7.172 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.747 -3.384 -7.986 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.612 -2.057 -7.839 1.00 0.00 H new ATOM 248 N HIS A 17 3.867 0.632 -7.028 1.00 0.00 N ATOM 249 CA HIS A 17 3.923 2.053 -6.750 1.00 0.00 C ATOM 250 C HIS A 17 3.395 2.739 -8.008 1.00 0.00 C ATOM 251 O HIS A 17 2.402 3.459 -7.981 1.00 0.00 O ATOM 252 CB HIS A 17 5.399 2.397 -6.459 1.00 0.00 C ATOM 253 CG HIS A 17 5.702 3.758 -5.908 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.878 4.436 -6.121 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.888 4.553 -5.150 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.752 5.637 -5.532 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.555 5.763 -4.931 1.00 0.00 N ATOM 0 H HIS A 17 4.495 0.380 -7.792 1.00 0.00 H new ATOM 0 HA HIS A 17 3.330 2.373 -5.893 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.783 1.658 -5.756 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.960 2.278 -7.386 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.692 4.093 -6.630 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.905 4.293 -4.785 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.514 6.403 -5.540 1.00 0.00 H new ATOM 265 N LYS A 18 4.048 2.438 -9.129 1.00 0.00 N ATOM 266 CA LYS A 18 3.726 2.870 -10.477 1.00 0.00 C ATOM 267 C LYS A 18 2.312 2.454 -10.900 1.00 0.00 C ATOM 268 O LYS A 18 1.549 3.260 -11.421 1.00 0.00 O ATOM 269 CB LYS A 18 4.847 2.331 -11.367 1.00 0.00 C ATOM 270 CG LYS A 18 4.512 2.015 -12.812 1.00 0.00 C ATOM 271 CD LYS A 18 4.050 0.563 -12.973 1.00 0.00 C ATOM 272 CE LYS A 18 2.783 0.585 -13.835 1.00 0.00 C ATOM 273 NZ LYS A 18 1.976 -0.642 -13.740 1.00 0.00 N ATOM 0 H LYS A 18 4.876 1.842 -9.111 1.00 0.00 H new ATOM 0 HA LYS A 18 3.688 3.956 -10.560 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.658 3.060 -11.363 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.233 1.422 -10.906 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.729 2.688 -13.162 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.387 2.192 -13.437 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.827 -0.038 -13.446 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.847 0.114 -12.001 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.169 1.436 -13.540 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.066 0.742 -14.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.975 -0.413 -13.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.299 -1.326 -14.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.083 -1.055 -12.792 1.00 0.00 H new ATOM 287 N ALA A 19 1.945 1.193 -10.695 1.00 0.00 N ATOM 288 CA ALA A 19 0.565 0.739 -10.878 1.00 0.00 C ATOM 289 C ALA A 19 -0.412 1.621 -10.110 1.00 0.00 C ATOM 290 O ALA A 19 -1.291 2.246 -10.694 1.00 0.00 O ATOM 291 CB ALA A 19 0.373 -0.685 -10.383 1.00 0.00 C ATOM 0 H ALA A 19 2.589 0.459 -10.399 1.00 0.00 H new ATOM 0 HA ALA A 19 0.369 0.793 -11.949 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.663 -0.987 -10.535 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.031 -1.355 -10.937 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.613 -0.737 -9.321 1.00 0.00 H new ATOM 297 N HIS A 20 -0.269 1.679 -8.788 1.00 0.00 N ATOM 298 CA HIS A 20 -1.195 2.453 -7.980 1.00 0.00 C ATOM 299 C HIS A 20 -1.155 3.916 -8.435 1.00 0.00 C ATOM 300 O HIS A 20 -2.159 4.621 -8.412 1.00 0.00 O ATOM 301 CB HIS A 20 -0.887 2.259 -6.491 1.00 0.00 C ATOM 302 CG HIS A 20 -1.168 0.855 -5.997 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.413 -0.250 -6.787 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.500 0.507 -4.710 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.832 -1.230 -5.978 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.960 -0.814 -4.710 1.00 0.00 N ATOM 0 H HIS A 20 0.468 1.206 -8.265 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.218 2.104 -8.120 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.161 2.497 -6.310 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.479 2.966 -5.910 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.296 -0.309 -7.799 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.419 1.146 -3.843 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.042 -2.237 -6.307 1.00 0.00 H new ATOM 314 N ALA A 21 0.006 4.372 -8.906 1.00 0.00 N ATOM 315 CA ALA A 21 0.138 5.709 -9.450 1.00 0.00 C ATOM 316 C ALA A 21 -0.744 5.908 -10.683 1.00 0.00 C ATOM 317 O ALA A 21 -1.516 6.861 -10.706 1.00 0.00 O ATOM 318 CB ALA A 21 1.595 6.030 -9.766 1.00 0.00 C ATOM 0 H ALA A 21 0.868 3.827 -8.918 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.206 6.406 -8.686 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.665 7.039 -10.173 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.188 5.964 -8.854 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.974 5.317 -10.498 1.00 0.00 H new ATOM 324 N GLU A 22 -0.614 5.047 -11.700 1.00 0.00 N ATOM 325 CA GLU A 22 -1.265 5.202 -12.998 1.00 0.00 C ATOM 326 C GLU A 22 -2.762 4.907 -12.883 1.00 0.00 C ATOM 327 O GLU A 22 -3.589 5.641 -13.417 1.00 0.00 O ATOM 328 CB GLU A 22 -0.567 4.336 -14.073 1.00 0.00 C ATOM 329 CG GLU A 22 -0.857 2.828 -13.953 1.00 0.00 C ATOM 330 CD GLU A 22 -0.001 1.921 -14.827 1.00 0.00 C ATOM 331 OE1 GLU A 22 0.803 2.446 -15.623 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.098 0.688 -14.620 1.00 0.00 O ATOM 0 H GLU A 22 -0.040 4.206 -11.638 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.167 6.238 -13.323 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.881 4.678 -15.059 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.510 4.494 -14.009 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.722 2.532 -12.913 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.905 2.657 -14.200 1.00 0.00 H new ATOM 339 N LYS A 23 -3.100 3.815 -12.191 1.00 0.00 N ATOM 340 CA LYS A 23 -4.455 3.313 -12.057 1.00 0.00 C ATOM 341 C LYS A 23 -5.336 4.366 -11.395 1.00 0.00 C ATOM 342 O LYS A 23 -6.436 4.643 -11.870 1.00 0.00 O ATOM 343 CB LYS A 23 -4.428 2.015 -11.235 1.00 0.00 C ATOM 344 CG LYS A 23 -3.633 0.890 -11.917 1.00 0.00 C ATOM 345 CD LYS A 23 -4.430 0.183 -13.012 1.00 0.00 C ATOM 346 CE LYS A 23 -5.342 -0.883 -12.387 1.00 0.00 C ATOM 347 NZ LYS A 23 -6.139 -1.607 -13.392 1.00 0.00 N ATOM 0 H LYS A 23 -2.413 3.245 -11.697 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.873 3.098 -13.040 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.992 2.219 -10.257 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.450 1.678 -11.064 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.721 1.305 -12.347 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.328 0.160 -11.167 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.028 0.908 -13.564 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.751 -0.281 -13.727 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.733 -1.595 -11.830 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.012 -0.408 -11.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.736 -2.314 -12.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.742 -0.934 -13.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.502 -2.085 -14.061 1.00 0.00 H new ATOM 361 N LEU A 24 -4.853 4.930 -10.288 1.00 0.00 N ATOM 362 CA LEU A 24 -5.583 5.944 -9.548 1.00 0.00 C ATOM 363 C LEU A 24 -5.328 7.322 -10.153 1.00 0.00 C ATOM 364 O LEU A 24 -6.273 8.054 -10.436 1.00 0.00 O ATOM 365 CB LEU A 24 -5.149 5.941 -8.083 1.00 0.00 C ATOM 366 CG LEU A 24 -5.537 4.702 -7.255 1.00 0.00 C ATOM 367 CD1 LEU A 24 -7.026 4.731 -6.900 1.00 0.00 C ATOM 368 CD2 LEU A 24 -5.174 3.331 -7.830 1.00 0.00 C ATOM 0 H LEU A 24 -3.946 4.694 -9.885 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.648 5.718 -9.607 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.065 6.049 -8.048 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.573 6.821 -7.600 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.909 4.796 -6.369 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.278 3.846 -6.315 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -7.244 5.626 -6.317 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.618 4.742 -7.815 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.505 2.550 -7.145 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.664 3.200 -8.795 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.094 3.265 -7.960 1.00 0.00 H new ATOM 380 N GLY A 25 -4.050 7.676 -10.336 1.00 0.00 N ATOM 381 CA GLY A 25 -3.635 9.020 -10.708 1.00 0.00 C ATOM 382 C GLY A 25 -2.918 9.745 -9.570 1.00 0.00 C ATOM 383 O GLY A 25 -3.080 10.955 -9.427 1.00 0.00 O ATOM 0 H GLY A 25 -3.272 7.025 -10.227 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.975 8.967 -11.574 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.509 9.597 -11.009 1.00 0.00 H new ATOM 387 N CYS A 26 -2.075 9.034 -8.804 1.00 0.00 N ATOM 388 CA CYS A 26 -1.153 9.582 -7.793 1.00 0.00 C ATOM 389 C CYS A 26 -1.842 10.066 -6.502 1.00 0.00 C ATOM 390 O CYS A 26 -1.433 9.692 -5.394 1.00 0.00 O ATOM 391 CB CYS A 26 -0.291 10.671 -8.403 1.00 0.00 C ATOM 392 SG CYS A 26 1.376 10.714 -7.685 1.00 0.00 S ATOM 0 H CYS A 26 -2.014 8.018 -8.874 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.519 8.753 -7.478 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.217 10.512 -9.479 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.773 11.638 -8.256 1.00 0.00 H new ATOM 397 N ASP A 27 -2.893 10.874 -6.673 1.00 0.00 N ATOM 398 CA ASP A 27 -3.770 11.499 -5.696 1.00 0.00 C ATOM 399 C ASP A 27 -4.033 10.571 -4.522 1.00 0.00 C ATOM 400 O ASP A 27 -3.981 10.982 -3.366 1.00 0.00 O ATOM 401 CB ASP A 27 -5.090 11.878 -6.393 1.00 0.00 C ATOM 402 CG ASP A 27 -5.907 10.683 -6.897 1.00 0.00 C ATOM 403 OD1 ASP A 27 -5.276 9.680 -7.310 1.00 0.00 O ATOM 404 OD2 ASP A 27 -7.149 10.782 -6.833 1.00 0.00 O ATOM 0 H ASP A 27 -3.177 11.132 -7.618 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.289 12.393 -5.300 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.702 12.453 -5.698 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.867 12.531 -7.236 1.00 0.00 H new ATOM 409 N ALA A 28 -4.281 9.309 -4.864 1.00 0.00 N ATOM 410 CA ALA A 28 -4.446 8.182 -3.975 1.00 0.00 C ATOM 411 C ALA A 28 -3.598 8.291 -2.712 1.00 0.00 C ATOM 412 O ALA A 28 -4.091 8.042 -1.614 1.00 0.00 O ATOM 413 CB ALA A 28 -4.066 6.927 -4.751 1.00 0.00 C ATOM 0 H ALA A 28 -4.377 9.037 -5.842 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.483 8.151 -3.641 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.179 6.054 -4.109 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.717 6.825 -5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.030 7.003 -5.081 1.00 0.00 H new ATOM 419 N CYS A 29 -2.316 8.621 -2.891 1.00 0.00 N ATOM 420 CA CYS A 29 -1.341 8.664 -1.810 1.00 0.00 C ATOM 421 C CYS A 29 -0.576 9.989 -1.771 1.00 0.00 C ATOM 422 O CYS A 29 -0.130 10.388 -0.696 1.00 0.00 O ATOM 423 CB CYS A 29 -0.387 7.514 -1.955 1.00 0.00 C ATOM 424 SG CYS A 29 -1.269 5.928 -2.181 1.00 0.00 S ATOM 0 H CYS A 29 -1.927 8.867 -3.801 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.881 8.583 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.269 7.690 -2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.248 7.454 -1.071 1.00 0.00 H new ATOM 429 N HIS A 30 -0.382 10.666 -2.913 1.00 0.00 N ATOM 430 CA HIS A 30 0.351 11.922 -2.965 1.00 0.00 C ATOM 431 C HIS A 30 -0.407 12.910 -3.843 1.00 0.00 C ATOM 432 O HIS A 30 -0.671 12.623 -5.007 1.00 0.00 O ATOM 433 CB HIS A 30 1.744 11.724 -3.561 1.00 0.00 C ATOM 434 CG HIS A 30 2.569 10.610 -2.975 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.586 10.751 -2.061 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.806 9.454 -3.646 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.414 9.685 -2.199 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.979 8.880 -3.177 1.00 0.00 N ATOM 0 H HIS A 30 -0.731 10.352 -3.819 1.00 0.00 H new ATOM 0 HA HIS A 30 0.449 12.299 -1.947 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.636 11.543 -4.630 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.299 12.655 -3.450 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.698 11.519 -1.399 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.179 9.045 -4.424 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.299 9.510 -1.604 1.00 0.00 H new ATOM 446 N GLU A 31 -0.698 14.092 -3.306 1.00 0.00 N ATOM 447 CA GLU A 31 -1.495 15.093 -4.008 1.00 0.00 C ATOM 448 C GLU A 31 -0.653 15.801 -5.060 1.00 0.00 C ATOM 449 O GLU A 31 -1.010 15.902 -6.231 1.00 0.00 O ATOM 450 CB GLU A 31 -2.052 16.119 -3.013 1.00 0.00 C ATOM 451 CG GLU A 31 -2.617 15.406 -1.786 1.00 0.00 C ATOM 452 CD GLU A 31 -3.680 16.246 -1.087 1.00 0.00 C ATOM 453 OE1 GLU A 31 -4.710 16.517 -1.742 1.00 0.00 O ATOM 454 OE2 GLU A 31 -3.431 16.620 0.078 1.00 0.00 O ATOM 0 H GLU A 31 -0.390 14.381 -2.378 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.325 14.588 -4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.264 16.810 -2.712 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.832 16.713 -3.489 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.047 14.450 -2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.809 15.187 -1.088 1.00 0.00 H new ATOM 461 N GLY A 32 0.467 16.334 -4.586 1.00 0.00 N ATOM 462 CA GLY A 32 1.366 17.178 -5.335 1.00 0.00 C ATOM 463 C GLY A 32 2.716 17.162 -4.633 1.00 0.00 C ATOM 464 O GLY A 32 2.780 17.234 -3.408 1.00 0.00 O ATOM 0 H GLY A 32 0.779 16.178 -3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.464 16.817 -6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.977 18.195 -5.391 1.00 0.00 H new ATOM 468 N THR A 33 3.779 17.026 -5.421 1.00 0.00 N ATOM 469 CA THR A 33 5.165 17.081 -4.971 1.00 0.00 C ATOM 470 C THR A 33 5.453 15.991 -3.926 1.00 0.00 C ATOM 471 O THR A 33 5.674 16.294 -2.755 1.00 0.00 O ATOM 472 CB THR A 33 5.496 18.499 -4.475 1.00 0.00 C ATOM 473 OG1 THR A 33 4.990 19.451 -5.395 1.00 0.00 O ATOM 474 CG2 THR A 33 7.009 18.715 -4.355 1.00 0.00 C ATOM 0 H THR A 33 3.695 16.869 -6.425 1.00 0.00 H new ATOM 0 HA THR A 33 5.828 16.869 -5.810 1.00 0.00 H new ATOM 0 HB THR A 33 5.040 18.619 -3.492 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.199 20.355 -5.079 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.205 19.727 -4.002 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.424 17.997 -3.647 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.475 18.574 -5.330 1.00 0.00 H new ATOM 482 N PRO A 34 5.461 14.711 -4.335 1.00 0.00 N ATOM 483 CA PRO A 34 5.819 13.613 -3.454 1.00 0.00 C ATOM 484 C PRO A 34 7.301 13.665 -3.086 1.00 0.00 C ATOM 485 O PRO A 34 8.067 14.459 -3.630 1.00 0.00 O ATOM 486 CB PRO A 34 5.490 12.344 -4.227 1.00 0.00 C ATOM 487 CG PRO A 34 5.683 12.772 -5.674 1.00 0.00 C ATOM 488 CD PRO A 34 5.203 14.222 -5.679 1.00 0.00 C ATOM 0 HA PRO A 34 5.272 13.660 -2.512 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.153 11.522 -3.956 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.471 12.007 -4.037 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.726 12.692 -5.981 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.101 12.153 -6.357 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.739 14.812 -6.423 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.143 14.286 -5.925 1.00 0.00 H new ATOM 496 N ALA A 35 7.694 12.796 -2.152 1.00 0.00 N ATOM 497 CA ALA A 35 9.019 12.823 -1.547 1.00 0.00 C ATOM 498 C ALA A 35 9.402 11.487 -0.906 1.00 0.00 C ATOM 499 O ALA A 35 10.582 11.166 -0.871 1.00 0.00 O ATOM 500 CB ALA A 35 9.062 13.942 -0.503 1.00 0.00 C ATOM 0 H ALA A 35 7.095 12.051 -1.795 1.00 0.00 H new ATOM 0 HA ALA A 35 9.747 13.008 -2.337 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.050 13.972 -0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 35 8.857 14.898 -0.985 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.310 13.754 0.263 1.00 0.00 H new ATOM 506 N LYS A 36 8.414 10.764 -0.359 1.00 0.00 N ATOM 507 CA LYS A 36 8.469 9.548 0.446 1.00 0.00 C ATOM 508 C LYS A 36 7.247 9.549 1.363 1.00 0.00 C ATOM 509 O LYS A 36 6.636 10.601 1.538 1.00 0.00 O ATOM 510 CB LYS A 36 9.773 9.378 1.240 1.00 0.00 C ATOM 511 CG LYS A 36 10.089 10.561 2.170 1.00 0.00 C ATOM 512 CD LYS A 36 9.679 10.330 3.631 1.00 0.00 C ATOM 513 CE LYS A 36 10.516 9.239 4.323 1.00 0.00 C ATOM 514 NZ LYS A 36 9.962 8.887 5.644 1.00 0.00 N ATOM 0 H LYS A 36 7.446 11.058 -0.490 1.00 0.00 H new ATOM 0 HA LYS A 36 8.456 8.689 -0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.710 8.467 1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.599 9.246 0.541 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.159 10.765 2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.581 11.450 1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.781 11.264 4.184 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.626 10.051 3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.549 8.350 3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.543 9.586 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.369 7.984 5.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.197 9.633 6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.928 8.795 5.574 1.00 0.00 H new ATOM 528 N ILE A 37 6.905 8.396 1.951 1.00 0.00 N ATOM 529 CA ILE A 37 5.930 8.305 3.036 1.00 0.00 C ATOM 530 C ILE A 37 6.621 7.572 4.191 1.00 0.00 C ATOM 531 O ILE A 37 7.545 8.117 4.796 1.00 0.00 O ATOM 532 CB ILE A 37 4.616 7.634 2.570 1.00 0.00 C ATOM 533 CG1 ILE A 37 4.022 8.224 1.296 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.532 7.625 3.666 1.00 0.00 C ATOM 535 CD1 ILE A 37 3.389 9.611 1.448 1.00 0.00 C ATOM 0 H ILE A 37 7.302 7.496 1.683 1.00 0.00 H new ATOM 0 HA ILE A 37 5.617 9.293 3.373 1.00 0.00 H new ATOM 0 HB ILE A 37 4.922 6.611 2.349 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.807 8.282 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.265 7.537 0.916 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.632 7.142 3.284 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.897 7.077 4.534 1.00 0.00 H new ATOM 0 HG23 ILE A 37 3.299 8.650 3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.997 9.939 0.485 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.577 9.563 2.173 1.00 0.00 H new ATOM 0 HD13 ILE A 37 4.142 10.319 1.794 1.00 0.00 H new ATOM 547 N ALA A 38 6.214 6.332 4.475 1.00 0.00 N ATOM 548 CA ALA A 38 6.742 5.502 5.551 1.00 0.00 C ATOM 549 C ALA A 38 6.028 4.155 5.577 1.00 0.00 C ATOM 550 O ALA A 38 6.682 3.121 5.534 1.00 0.00 O ATOM 551 CB ALA A 38 6.563 6.189 6.912 1.00 0.00 C ATOM 0 H ALA A 38 5.481 5.865 3.940 1.00 0.00 H new ATOM 0 HA ALA A 38 7.806 5.352 5.365 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.965 5.550 7.698 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.094 7.141 6.912 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.503 6.365 7.094 1.00 0.00 H new ATOM 557 N ILE A 39 4.690 4.194 5.645 1.00 0.00 N ATOM 558 CA ILE A 39 3.822 3.032 5.801 1.00 0.00 C ATOM 559 C ILE A 39 4.273 2.073 6.905 1.00 0.00 C ATOM 560 O ILE A 39 5.022 1.122 6.696 1.00 0.00 O ATOM 561 CB ILE A 39 3.625 2.368 4.446 1.00 0.00 C ATOM 562 CG1 ILE A 39 3.050 3.401 3.471 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.744 1.117 4.533 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.718 4.033 3.879 1.00 0.00 C ATOM 0 H ILE A 39 4.170 5.070 5.590 1.00 0.00 H new ATOM 0 HA ILE A 39 2.849 3.373 6.154 1.00 0.00 H new ATOM 0 HB ILE A 39 4.591 2.022 4.080 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.783 4.197 3.341 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.921 2.924 2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.634 0.680 3.541 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.208 0.391 5.200 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.762 1.390 4.921 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.406 4.747 3.117 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.961 3.255 3.979 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.836 4.548 4.832 1.00 0.00 H new ATOM 576 N ASP A 40 3.714 2.324 8.081 1.00 0.00 N ATOM 577 CA ASP A 40 3.876 1.540 9.295 1.00 0.00 C ATOM 578 C ASP A 40 2.716 0.577 9.442 1.00 0.00 C ATOM 579 O ASP A 40 1.643 0.803 8.890 1.00 0.00 O ATOM 580 CB ASP A 40 3.915 2.445 10.537 1.00 0.00 C ATOM 581 CG ASP A 40 2.970 3.645 10.459 1.00 0.00 C ATOM 582 OD1 ASP A 40 1.736 3.428 10.459 1.00 0.00 O ATOM 583 OD2 ASP A 40 3.481 4.776 10.357 1.00 0.00 O ATOM 0 H ASP A 40 3.100 3.127 8.220 1.00 0.00 H new ATOM 0 HA ASP A 40 4.817 0.996 9.217 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.661 1.851 11.415 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.934 2.806 10.680 1.00 0.00 H new ATOM 588 N LYS A 41 2.932 -0.472 10.236 1.00 0.00 N ATOM 589 CA LYS A 41 1.954 -1.478 10.607 1.00 0.00 C ATOM 590 C LYS A 41 0.600 -0.863 10.897 1.00 0.00 C ATOM 591 O LYS A 41 -0.406 -1.315 10.357 1.00 0.00 O ATOM 592 CB LYS A 41 2.475 -2.311 11.776 1.00 0.00 C ATOM 593 CG LYS A 41 3.083 -1.525 12.947 1.00 0.00 C ATOM 594 CD LYS A 41 3.925 -2.464 13.820 1.00 0.00 C ATOM 595 CE LYS A 41 5.302 -2.742 13.185 1.00 0.00 C ATOM 596 NZ LYS A 41 6.039 -3.830 13.858 1.00 0.00 N ATOM 0 H LYS A 41 3.845 -0.646 10.657 1.00 0.00 H new ATOM 0 HA LYS A 41 1.807 -2.147 9.759 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.654 -2.917 12.159 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.229 -3.000 11.397 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.703 -0.712 12.569 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.291 -1.072 13.543 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.061 -2.021 14.807 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.393 -3.404 13.963 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.166 -2.998 12.134 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.901 -1.832 13.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.287 -4.563 13.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.907 -3.449 14.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.442 -4.246 14.601 1.00 0.00 H new ATOM 610 N LYS A 42 0.595 0.180 11.729 1.00 0.00 N ATOM 611 CA LYS A 42 -0.610 0.938 11.999 1.00 0.00 C ATOM 612 C LYS A 42 -1.255 1.373 10.686 1.00 0.00 C ATOM 613 O LYS A 42 -2.272 0.807 10.311 1.00 0.00 O ATOM 614 CB LYS A 42 -0.340 2.126 12.932 1.00 0.00 C ATOM 615 CG LYS A 42 0.038 1.663 14.348 1.00 0.00 C ATOM 616 CD LYS A 42 -0.533 2.593 15.430 1.00 0.00 C ATOM 617 CE LYS A 42 -2.047 2.381 15.616 1.00 0.00 C ATOM 618 NZ LYS A 42 -2.607 3.226 16.692 1.00 0.00 N ATOM 0 H LYS A 42 1.421 0.514 12.226 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.313 0.293 12.526 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.465 2.735 12.521 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.226 2.759 12.981 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.331 0.650 14.509 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.124 1.625 14.439 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.020 2.411 16.375 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.341 3.631 15.158 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.560 2.602 14.680 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.239 1.333 15.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.628 3.047 16.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.138 2.998 17.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.449 4.228 16.464 1.00 0.00 H new ATOM 632 N SER A 43 -0.696 2.368 9.995 1.00 0.00 N ATOM 633 CA SER A 43 -1.300 2.976 8.821 1.00 0.00 C ATOM 634 C SER A 43 -1.642 1.935 7.764 1.00 0.00 C ATOM 635 O SER A 43 -2.776 1.885 7.294 1.00 0.00 O ATOM 636 CB SER A 43 -0.402 4.098 8.315 1.00 0.00 C ATOM 637 OG SER A 43 -0.188 4.965 9.417 1.00 0.00 O ATOM 0 H SER A 43 0.205 2.777 10.244 1.00 0.00 H new ATOM 0 HA SER A 43 -2.257 3.424 9.089 1.00 0.00 H new ATOM 0 HB2 SER A 43 0.543 3.702 7.943 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.873 4.630 7.488 1.00 0.00 H new ATOM 0 HG SER A 43 0.571 4.641 9.946 1.00 0.00 H new ATOM 643 N ALA A 44 -0.687 1.070 7.447 1.00 0.00 N ATOM 644 CA ALA A 44 -0.872 -0.096 6.611 1.00 0.00 C ATOM 645 C ALA A 44 -2.166 -0.837 6.936 1.00 0.00 C ATOM 646 O ALA A 44 -3.010 -1.005 6.058 1.00 0.00 O ATOM 647 CB ALA A 44 0.320 -1.022 6.811 1.00 0.00 C ATOM 0 H ALA A 44 0.272 1.170 7.781 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.943 0.228 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.200 -1.909 6.189 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.236 -0.502 6.530 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.378 -1.319 7.858 1.00 0.00 H new ATOM 653 N HIS A 45 -2.327 -1.268 8.191 1.00 0.00 N ATOM 654 CA HIS A 45 -3.497 -2.010 8.637 1.00 0.00 C ATOM 655 C HIS A 45 -4.631 -1.079 9.130 1.00 0.00 C ATOM 656 O HIS A 45 -5.557 -1.557 9.783 1.00 0.00 O ATOM 657 CB HIS A 45 -3.075 -3.016 9.722 1.00 0.00 C ATOM 658 CG HIS A 45 -2.351 -4.282 9.298 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.538 -5.472 9.955 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.363 -4.488 8.352 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.708 -6.370 9.417 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.970 -5.842 8.427 1.00 0.00 N ATOM 0 H HIS A 45 -1.640 -1.107 8.927 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.907 -2.553 7.786 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.435 -2.490 10.430 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.972 -3.314 10.264 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -3.194 -5.641 10.718 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.964 -3.746 7.677 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.639 -7.398 9.740 1.00 0.00 H new ATOM 670 N LYS A 46 -4.585 0.223 8.824 1.00 0.00 N ATOM 671 CA LYS A 46 -5.535 1.238 9.284 1.00 0.00 C ATOM 672 C LYS A 46 -6.088 1.970 8.068 1.00 0.00 C ATOM 673 O LYS A 46 -7.213 1.709 7.656 1.00 0.00 O ATOM 674 CB LYS A 46 -4.849 2.140 10.324 1.00 0.00 C ATOM 675 CG LYS A 46 -5.589 3.426 10.724 1.00 0.00 C ATOM 676 CD LYS A 46 -4.790 4.644 10.237 1.00 0.00 C ATOM 677 CE LYS A 46 -3.537 4.952 11.088 1.00 0.00 C ATOM 678 NZ LYS A 46 -2.555 5.837 10.406 1.00 0.00 N ATOM 0 H LYS A 46 -3.856 0.612 8.226 1.00 0.00 H new ATOM 0 HA LYS A 46 -6.392 0.800 9.795 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.680 1.551 11.226 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.869 2.419 9.938 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -6.588 3.435 10.289 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.712 3.467 11.806 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.484 4.476 9.205 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.442 5.518 10.238 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.849 5.421 12.021 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.047 4.014 11.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -1.661 5.323 10.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.933 6.127 9.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.384 6.680 10.990 1.00 0.00 H new ATOM 692 N ASP A 47 -5.283 2.862 7.493 1.00 0.00 N ATOM 693 CA ASP A 47 -5.649 3.745 6.406 1.00 0.00 C ATOM 694 C ASP A 47 -4.410 4.036 5.576 1.00 0.00 C ATOM 695 O ASP A 47 -3.833 5.120 5.636 1.00 0.00 O ATOM 696 CB ASP A 47 -6.333 5.025 6.896 1.00 0.00 C ATOM 697 CG ASP A 47 -7.755 4.748 7.351 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.558 4.361 6.470 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.991 4.917 8.568 1.00 0.00 O ATOM 0 H ASP A 47 -4.316 2.988 7.792 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.390 3.248 5.781 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.762 5.453 7.720 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.342 5.765 6.096 1.00 0.00 H new ATOM 704 N ALA A 48 -4.010 3.034 4.799 1.00 0.00 N ATOM 705 CA ALA A 48 -3.091 3.185 3.691 1.00 0.00 C ATOM 706 C ALA A 48 -3.336 2.025 2.738 1.00 0.00 C ATOM 707 O ALA A 48 -3.812 2.224 1.625 1.00 0.00 O ATOM 708 CB ALA A 48 -1.642 3.231 4.178 1.00 0.00 C ATOM 0 H ALA A 48 -4.327 2.074 4.931 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.262 4.130 3.175 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.975 3.345 3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.512 4.075 4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.405 2.306 4.703 1.00 0.00 H new ATOM 714 N CYS A 49 -3.055 0.802 3.192 1.00 0.00 N ATOM 715 CA CYS A 49 -3.243 -0.391 2.393 1.00 0.00 C ATOM 716 C CYS A 49 -4.609 -1.012 2.724 1.00 0.00 C ATOM 717 O CYS A 49 -5.487 -1.117 1.865 1.00 0.00 O ATOM 718 CB CYS A 49 -2.094 -1.359 2.587 1.00 0.00 C ATOM 719 SG CYS A 49 -0.426 -0.629 2.751 1.00 0.00 S ATOM 0 H CYS A 49 -2.690 0.620 4.127 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.242 -0.132 1.334 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.295 -1.952 3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.083 -2.048 1.742 1.00 0.00 H new ATOM 724 N LYS A 50 -4.828 -1.441 3.971 1.00 0.00 N ATOM 725 CA LYS A 50 -6.010 -2.194 4.387 1.00 0.00 C ATOM 726 C LYS A 50 -7.211 -1.257 4.608 1.00 0.00 C ATOM 727 O LYS A 50 -7.832 -1.259 5.665 1.00 0.00 O ATOM 728 CB LYS A 50 -5.642 -3.010 5.637 1.00 0.00 C ATOM 729 CG LYS A 50 -6.612 -4.167 5.928 1.00 0.00 C ATOM 730 CD LYS A 50 -6.340 -4.806 7.301 1.00 0.00 C ATOM 731 CE LYS A 50 -4.970 -5.492 7.455 1.00 0.00 C ATOM 732 NZ LYS A 50 -4.805 -6.686 6.602 1.00 0.00 N ATOM 0 H LYS A 50 -4.173 -1.269 4.734 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.322 -2.885 3.604 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.637 -3.413 5.514 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.615 -2.344 6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.638 -3.799 5.895 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.519 -4.924 5.149 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.428 -4.034 8.065 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.119 -5.542 7.500 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.185 -4.774 7.216 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.832 -5.779 8.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.921 -7.173 6.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.608 -7.330 6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -4.769 -6.397 5.604 1.00 0.00 H new ATOM 746 N THR A 51 -7.549 -0.491 3.573 1.00 0.00 N ATOM 747 CA THR A 51 -8.616 0.511 3.539 1.00 0.00 C ATOM 748 C THR A 51 -9.133 0.633 2.098 1.00 0.00 C ATOM 749 O THR A 51 -10.334 0.613 1.852 1.00 0.00 O ATOM 750 CB THR A 51 -8.126 1.843 4.146 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.214 2.683 4.471 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.163 2.613 3.226 1.00 0.00 C ATOM 0 H THR A 51 -7.057 -0.556 2.682 1.00 0.00 H new ATOM 0 HA THR A 51 -9.459 0.205 4.159 1.00 0.00 H new ATOM 0 HB THR A 51 -7.579 1.568 5.048 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.888 3.464 4.964 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.857 3.539 3.713 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.284 2.001 3.026 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.665 2.846 2.287 1.00 0.00 H new ATOM 760 N CYS A 52 -8.220 0.670 1.123 1.00 0.00 N ATOM 761 CA CYS A 52 -8.568 0.644 -0.288 1.00 0.00 C ATOM 762 C CYS A 52 -9.001 -0.753 -0.708 1.00 0.00 C ATOM 763 O CYS A 52 -10.116 -0.952 -1.198 1.00 0.00 O ATOM 764 CB CYS A 52 -7.372 1.040 -1.097 1.00 0.00 C ATOM 765 SG CYS A 52 -7.332 2.821 -1.404 1.00 0.00 S ATOM 0 H CYS A 52 -7.216 0.719 1.298 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.391 1.338 -0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.464 0.740 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.383 0.507 -2.048 1.00 0.00 H new ATOM 770 N HIS A 53 -8.111 -1.742 -0.552 1.00 0.00 N ATOM 771 CA HIS A 53 -8.417 -3.100 -0.985 1.00 0.00 C ATOM 772 C HIS A 53 -9.702 -3.569 -0.302 1.00 0.00 C ATOM 773 O HIS A 53 -10.482 -4.306 -0.889 1.00 0.00 O ATOM 774 CB HIS A 53 -7.276 -4.091 -0.724 1.00 0.00 C ATOM 775 CG HIS A 53 -5.910 -3.540 -0.990 1.00 0.00 C ATOM 776 ND1 HIS A 53 -5.167 -2.895 -0.041 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.306 -3.331 -2.202 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.142 -2.315 -0.673 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.176 -2.543 -1.984 1.00 0.00 N ATOM 0 H HIS A 53 -7.188 -1.624 -0.135 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.551 -3.075 -2.066 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -7.327 -4.420 0.314 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.427 -4.973 -1.346 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -5.359 -2.862 0.960 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.644 -3.709 -3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.378 -1.732 -0.180 1.00 0.00 H new ATOM 787 N LYS A 54 -9.943 -3.088 0.923 1.00 0.00 N ATOM 788 CA LYS A 54 -11.164 -3.336 1.667 1.00 0.00 C ATOM 789 C LYS A 54 -12.454 -3.063 0.897 1.00 0.00 C ATOM 790 O LYS A 54 -13.462 -3.666 1.272 1.00 0.00 O ATOM 791 CB LYS A 54 -11.184 -2.519 2.958 1.00 0.00 C ATOM 792 CG LYS A 54 -10.323 -3.108 4.060 1.00 0.00 C ATOM 793 CD LYS A 54 -10.844 -4.466 4.535 1.00 0.00 C ATOM 794 CE LYS A 54 -12.352 -4.536 4.870 1.00 0.00 C ATOM 795 NZ LYS A 54 -13.229 -4.853 3.710 1.00 0.00 N ATOM 0 H LYS A 54 -9.275 -2.505 1.427 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.144 -4.406 1.875 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.843 -1.506 2.743 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.212 -2.441 3.313 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.300 -3.219 3.700 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.291 -2.418 4.903 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.629 -5.205 3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.281 -4.758 5.422 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.505 -5.291 5.642 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.662 -3.580 5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -14.161 -5.162 4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.342 -4.005 3.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.798 -5.614 3.147 1.00 0.00 H new ATOM 809 N SER A 55 -12.444 -2.165 -0.093 1.00 0.00 N ATOM 810 CA SER A 55 -13.599 -1.852 -0.929 1.00 0.00 C ATOM 811 C SER A 55 -13.412 -2.362 -2.362 1.00 0.00 C ATOM 812 O SER A 55 -14.142 -1.945 -3.257 1.00 0.00 O ATOM 813 CB SER A 55 -13.837 -0.339 -0.905 1.00 0.00 C ATOM 814 OG SER A 55 -14.016 0.092 0.431 1.00 0.00 O ATOM 0 H SER A 55 -11.613 -1.626 -0.338 1.00 0.00 H new ATOM 0 HA SER A 55 -14.475 -2.361 -0.528 1.00 0.00 H new ATOM 0 HB2 SER A 55 -12.990 0.180 -1.355 1.00 0.00 H new ATOM 0 HB3 SER A 55 -14.716 -0.089 -1.499 1.00 0.00 H new ATOM 0 HG SER A 55 -14.166 1.060 0.445 1.00 0.00 H new ATOM 820 N ASN A 56 -12.445 -3.260 -2.575 1.00 0.00 N ATOM 821 CA ASN A 56 -12.149 -3.892 -3.857 1.00 0.00 C ATOM 822 C ASN A 56 -12.232 -5.421 -3.748 1.00 0.00 C ATOM 823 O ASN A 56 -12.636 -6.078 -4.703 1.00 0.00 O ATOM 824 CB ASN A 56 -10.757 -3.471 -4.349 1.00 0.00 C ATOM 825 CG ASN A 56 -10.701 -2.026 -4.846 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.993 -1.765 -6.007 1.00 0.00 O ATOM 827 ND2 ASN A 56 -10.303 -1.065 -4.013 1.00 0.00 N ATOM 0 H ASN A 56 -11.826 -3.576 -1.829 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.895 -3.560 -4.579 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.040 -3.597 -3.538 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.448 -4.137 -5.155 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.239 -0.101 -4.340 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -10.062 -1.294 -3.048 1.00 0.00 H new ATOM 834 N ASN A 57 -11.821 -6.006 -2.616 1.00 0.00 N ATOM 835 CA ASN A 57 -11.686 -7.442 -2.422 1.00 0.00 C ATOM 836 C ASN A 57 -11.630 -7.759 -0.922 1.00 0.00 C ATOM 837 O ASN A 57 -11.546 -6.859 -0.087 1.00 0.00 O ATOM 838 CB ASN A 57 -10.436 -7.958 -3.154 1.00 0.00 C ATOM 839 CG ASN A 57 -9.173 -7.175 -2.795 1.00 0.00 C ATOM 840 OD1 ASN A 57 -8.756 -7.135 -1.642 1.00 0.00 O ATOM 841 ND2 ASN A 57 -8.551 -6.535 -3.783 1.00 0.00 N ATOM 0 H ASN A 57 -11.567 -5.469 -1.787 1.00 0.00 H new ATOM 0 HA ASN A 57 -12.553 -7.951 -2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.287 -9.010 -2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -10.601 -7.899 -4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.707 -5.996 -3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.918 -6.584 -4.733 1.00 0.00 H new ATOM 848 N GLY A 58 -11.711 -9.047 -0.575 1.00 0.00 N ATOM 849 CA GLY A 58 -11.551 -9.513 0.796 1.00 0.00 C ATOM 850 C GLY A 58 -10.062 -9.662 1.125 1.00 0.00 C ATOM 851 O GLY A 58 -9.254 -9.800 0.212 1.00 0.00 O ATOM 0 H GLY A 58 -11.890 -9.795 -1.244 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -12.016 -8.808 1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -12.059 -10.469 0.926 1.00 0.00 H new ATOM 855 N PRO A 59 -9.672 -9.692 2.411 1.00 0.00 N ATOM 856 CA PRO A 59 -8.277 -9.603 2.844 1.00 0.00 C ATOM 857 C PRO A 59 -7.456 -10.891 2.640 1.00 0.00 C ATOM 858 O PRO A 59 -6.536 -11.157 3.416 1.00 0.00 O ATOM 859 CB PRO A 59 -8.368 -9.194 4.323 1.00 0.00 C ATOM 860 CG PRO A 59 -9.675 -9.845 4.777 1.00 0.00 C ATOM 861 CD PRO A 59 -10.571 -9.656 3.554 1.00 0.00 C ATOM 0 HA PRO A 59 -7.730 -8.884 2.235 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.515 -9.558 4.896 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.393 -8.111 4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.541 -10.898 5.025 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.086 -9.359 5.662 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.321 -10.445 3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.108 -8.709 3.602 1.00 0.00 H new ATOM 869 N THR A 60 -7.776 -11.691 1.614 1.00 0.00 N ATOM 870 CA THR A 60 -6.966 -12.764 1.038 1.00 0.00 C ATOM 871 C THR A 60 -6.418 -13.797 2.039 1.00 0.00 C ATOM 872 O THR A 60 -5.580 -14.618 1.678 1.00 0.00 O ATOM 873 CB THR A 60 -5.894 -12.163 0.104 1.00 0.00 C ATOM 874 OG1 THR A 60 -5.271 -11.045 0.700 1.00 0.00 O ATOM 875 CG2 THR A 60 -6.522 -11.691 -1.212 1.00 0.00 C ATOM 0 H THR A 60 -8.671 -11.596 1.134 1.00 0.00 H new ATOM 0 HA THR A 60 -7.641 -13.378 0.441 1.00 0.00 H new ATOM 0 HB THR A 60 -5.161 -12.948 -0.082 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.715 -11.342 1.451 1.00 0.00 H new ATOM 0 HG21 THR A 60 -5.748 -11.271 -1.854 1.00 0.00 H new ATOM 0 HG22 THR A 60 -6.992 -12.536 -1.715 1.00 0.00 H new ATOM 0 HG23 THR A 60 -7.273 -10.929 -1.004 1.00 0.00 H new ATOM 883 N LYS A 61 -6.953 -13.817 3.264 1.00 0.00 N ATOM 884 CA LYS A 61 -6.463 -14.629 4.373 1.00 0.00 C ATOM 885 C LYS A 61 -4.997 -14.274 4.665 1.00 0.00 C ATOM 886 O LYS A 61 -4.152 -15.147 4.837 1.00 0.00 O ATOM 887 CB LYS A 61 -6.681 -16.127 4.109 1.00 0.00 C ATOM 888 CG LYS A 61 -8.068 -16.460 3.523 1.00 0.00 C ATOM 889 CD LYS A 61 -7.899 -17.030 2.106 1.00 0.00 C ATOM 890 CE LYS A 61 -9.172 -17.681 1.544 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.274 -16.716 1.348 1.00 0.00 N ATOM 0 H LYS A 61 -7.763 -13.250 3.515 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.039 -14.402 5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.912 -16.481 3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.551 -16.674 5.043 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.580 -17.182 4.159 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.688 -15.564 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.586 -16.228 1.437 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.098 -17.769 2.115 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.940 -18.158 0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.501 -18.468 2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.106 -17.211 0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.518 -16.278 2.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.974 -15.978 0.679 1.00 0.00 H new ATOM 905 N CYS A 62 -4.728 -12.964 4.690 1.00 0.00 N ATOM 906 CA CYS A 62 -3.404 -12.349 4.645 1.00 0.00 C ATOM 907 C CYS A 62 -2.873 -12.504 3.221 1.00 0.00 C ATOM 908 O CYS A 62 -3.663 -12.439 2.286 1.00 0.00 O ATOM 909 CB CYS A 62 -2.433 -12.833 5.708 1.00 0.00 C ATOM 910 SG CYS A 62 -3.090 -12.860 7.400 1.00 0.00 S ATOM 0 H CYS A 62 -5.472 -12.269 4.745 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.505 -11.294 4.898 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.105 -13.839 5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.550 -12.195 5.688 1.00 0.00 H new ATOM 915 N GLY A 63 -1.562 -12.669 3.019 1.00 0.00 N ATOM 916 CA GLY A 63 -1.003 -13.090 1.736 1.00 0.00 C ATOM 917 C GLY A 63 -0.864 -11.940 0.740 1.00 0.00 C ATOM 918 O GLY A 63 0.196 -11.766 0.150 1.00 0.00 O ATOM 0 H GLY A 63 -0.860 -12.514 3.743 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.024 -13.540 1.902 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.640 -13.862 1.304 1.00 0.00 H new ATOM 922 N GLY A 64 -1.934 -11.160 0.567 1.00 0.00 N ATOM 923 CA GLY A 64 -2.065 -10.049 -0.365 1.00 0.00 C ATOM 924 C GLY A 64 -0.774 -9.260 -0.576 1.00 0.00 C ATOM 925 O GLY A 64 -0.372 -8.996 -1.706 1.00 0.00 O ATOM 0 H GLY A 64 -2.784 -11.301 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.405 -10.433 -1.327 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.837 -9.372 -0.001 1.00 0.00 H new ATOM 929 N CYS A 65 -0.161 -8.847 0.534 1.00 0.00 N ATOM 930 CA CYS A 65 0.893 -7.843 0.559 1.00 0.00 C ATOM 931 C CYS A 65 2.213 -8.470 1.015 1.00 0.00 C ATOM 932 O CYS A 65 3.239 -8.312 0.354 1.00 0.00 O ATOM 933 CB CYS A 65 0.434 -6.716 1.449 1.00 0.00 C ATOM 934 SG CYS A 65 -1.279 -6.251 1.018 1.00 0.00 S ATOM 0 H CYS A 65 -0.391 -9.212 1.458 1.00 0.00 H new ATOM 0 HA CYS A 65 1.083 -7.441 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.486 -7.021 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.094 -5.857 1.334 1.00 0.00 H new ATOM 939 N HIS A 66 2.178 -9.186 2.146 1.00 0.00 N ATOM 940 CA HIS A 66 3.329 -9.904 2.679 1.00 0.00 C ATOM 941 C HIS A 66 3.630 -11.095 1.772 1.00 0.00 C ATOM 942 O HIS A 66 2.823 -12.024 1.729 1.00 0.00 O ATOM 943 CB HIS A 66 3.045 -10.426 4.096 1.00 0.00 C ATOM 944 CG HIS A 66 2.807 -9.357 5.128 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.772 -8.712 5.862 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.593 -8.899 5.559 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.143 -7.805 6.637 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.813 -7.896 6.500 1.00 0.00 N ATOM 0 H HIS A 66 1.339 -9.280 2.718 1.00 0.00 H new ATOM 0 HA HIS A 66 4.177 -9.220 2.720 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.171 -11.077 4.060 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.887 -11.040 4.417 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.776 -8.886 5.827 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.629 -9.254 5.227 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.645 -7.099 7.282 1.00 0.00 H new ATOM 956 N ILE A 67 4.788 -11.116 1.112 1.00 0.00 N ATOM 957 CA ILE A 67 5.165 -12.202 0.208 1.00 0.00 C ATOM 958 C ILE A 67 5.722 -13.358 1.045 1.00 0.00 C ATOM 959 O ILE A 67 6.881 -13.747 0.909 1.00 0.00 O ATOM 960 CB ILE A 67 6.120 -11.677 -0.886 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.527 -10.462 -1.625 1.00 0.00 C ATOM 962 CG2 ILE A 67 6.485 -12.761 -1.916 1.00 0.00 C ATOM 963 CD1 ILE A 67 4.178 -10.724 -2.308 1.00 0.00 C ATOM 0 H ILE A 67 5.491 -10.381 1.189 1.00 0.00 H new ATOM 0 HA ILE A 67 4.304 -12.592 -0.334 1.00 0.00 H new ATOM 0 HB ILE A 67 7.028 -11.374 -0.364 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.406 -9.645 -0.914 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.241 -10.127 -2.377 1.00 0.00 H new ATOM 0 HG21 ILE A 67 7.158 -12.341 -2.663 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.977 -13.592 -1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.579 -13.119 -2.404 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.838 -9.814 -2.802 1.00 0.00 H new ATOM 0 HD12 ILE A 67 4.292 -11.517 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 67 3.445 -11.027 -1.561 1.00 0.00 H new ATOM 975 N LYS A 68 4.861 -13.894 1.917 1.00 0.00 N ATOM 976 CA LYS A 68 5.230 -14.720 3.045 1.00 0.00 C ATOM 977 C LYS A 68 6.407 -14.057 3.776 1.00 0.00 C ATOM 978 O LYS A 68 7.321 -14.782 4.224 1.00 0.00 O ATOM 979 CB LYS A 68 5.434 -16.156 2.550 1.00 0.00 C ATOM 980 CG LYS A 68 5.682 -17.157 3.689 1.00 0.00 C ATOM 981 CD LYS A 68 7.045 -17.812 3.475 1.00 0.00 C ATOM 982 CE LYS A 68 6.987 -18.836 2.331 1.00 0.00 C ATOM 983 NZ LYS A 68 8.334 -19.290 1.936 1.00 0.00 N ATOM 984 OXT LYS A 68 6.340 -12.813 3.891 1.00 0.00 O ATOM 0 H LYS A 68 3.854 -13.752 1.843 1.00 0.00 H new ATOM 0 HA LYS A 68 4.451 -14.800 3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.555 -16.468 1.986 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.280 -16.180 1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.654 -16.648 4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.897 -17.913 3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.788 -17.048 3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.365 -18.304 4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.390 -19.694 2.640 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.486 -18.393 1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.255 -19.980 1.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 8.895 -18.475 1.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.803 -19.736 2.750 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.849 7.367 -4.050 1.00 0.00 FE HETATM 1000 CHA HEC A 69 7.650 7.130 -2.053 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.455 9.639 -5.999 1.00 0.00 C HETATM 1002 CHC HEC A 69 2.243 7.188 -6.224 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.092 5.530 -1.734 1.00 0.00 C HETATM 1004 NA HEC A 69 6.673 8.253 -4.000 1.00 0.00 N HETATM 1005 C1A HEC A 69 7.681 7.972 -3.123 1.00 0.00 C HETATM 1006 C2A HEC A 69 8.836 8.757 -3.492 1.00 0.00 C HETATM 1007 C3A HEC A 69 8.469 9.515 -4.575 1.00 0.00 C HETATM 1008 C4A HEC A 69 7.113 9.149 -4.906 1.00 0.00 C HETATM 1009 CMA HEC A 69 9.354 10.468 -5.347 1.00 0.00 C HETATM 1010 CAA HEC A 69 10.202 8.735 -2.839 1.00 0.00 C HETATM 1011 CBA HEC A 69 11.130 7.647 -3.390 1.00 0.00 C HETATM 1012 CGA HEC A 69 12.540 7.756 -2.797 1.00 0.00 C HETATM 1013 O1A HEC A 69 12.631 7.944 -1.563 1.00 0.00 O HETATM 1014 O2A HEC A 69 13.505 7.685 -3.592 1.00 0.00 O HETATM 1015 NB HEC A 69 4.453 8.210 -5.797 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.228 9.150 -6.400 1.00 0.00 C HETATM 1017 C2B HEC A 69 4.562 9.571 -7.612 1.00 0.00 C HETATM 1018 C3B HEC A 69 3.359 8.906 -7.667 1.00 0.00 C HETATM 1019 C4B HEC A 69 3.328 7.992 -6.540 1.00 0.00 C HETATM 1020 CMB HEC A 69 5.072 10.566 -8.634 1.00 0.00 C HETATM 1021 CAB HEC A 69 2.161 9.299 -8.515 1.00 0.00 C HETATM 1022 CBB HEC A 69 2.452 9.627 -9.987 1.00 0.00 C HETATM 1023 NC HEC A 69 3.028 6.499 -4.006 1.00 0.00 N HETATM 1024 C1C HEC A 69 2.131 6.533 -5.019 1.00 0.00 C HETATM 1025 C2C HEC A 69 0.941 5.826 -4.605 1.00 0.00 C HETATM 1026 C3C HEC A 69 1.157 5.401 -3.311 1.00 0.00 C HETATM 1027 C4C HEC A 69 2.496 5.818 -2.947 1.00 0.00 C HETATM 1028 CMC HEC A 69 -0.339 5.723 -5.414 1.00 0.00 C HETATM 1029 CAC HEC A 69 0.133 4.792 -2.370 1.00 0.00 C HETATM 1030 CBC HEC A 69 -0.333 3.390 -2.767 1.00 0.00 C HETATM 1031 ND HEC A 69 5.279 6.537 -2.257 1.00 0.00 N HETATM 1032 C1D HEC A 69 4.406 5.829 -1.504 1.00 0.00 C HETATM 1033 C2D HEC A 69 5.097 5.346 -0.339 1.00 0.00 C HETATM 1034 C3D HEC A 69 6.404 5.749 -0.437 1.00 0.00 C HETATM 1035 C4D HEC A 69 6.505 6.503 -1.663 1.00 0.00 C HETATM 1036 CMD HEC A 69 4.487 4.460 0.712 1.00 0.00 C HETATM 1037 CAD HEC A 69 7.505 5.472 0.568 1.00 0.00 C HETATM 1038 CBD HEC A 69 8.047 4.046 0.496 1.00 0.00 C HETATM 1039 CGD HEC A 69 8.794 3.787 -0.815 1.00 0.00 C HETATM 1040 O1D HEC A 69 10.041 3.817 -0.778 1.00 0.00 O HETATM 1041 O2D HEC A 69 8.093 3.566 -1.825 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.632 4.965 1.162 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 4.157 3.527 0.255 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 5.228 4.245 1.482 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 -0.738 6.722 -5.592 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 -0.128 5.241 -6.369 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 -1.071 5.133 -4.863 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 5.227 11.533 -8.155 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.016 10.211 -9.048 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 4.341 10.671 -9.436 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 9.722 11.246 -4.678 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 10.198 9.921 -5.767 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 8.780 10.925 -6.154 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 8.717 3.869 1.337 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 7.223 3.339 0.591 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 -0.791 3.425 -3.756 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 0.522 2.714 -2.787 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 -1.063 3.030 -2.042 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 3.148 10.464 -10.043 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 2.892 8.757 -10.474 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 1.523 9.893 -10.491 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 10.715 6.665 -3.165 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 11.184 7.729 -4.476 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 8.323 6.173 0.402 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 7.125 5.658 1.573 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 10.676 9.707 -2.975 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 10.080 8.587 -1.766 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.505 5.056 -0.947 1.00 0.00 H new HETATM 0 HHC HEC A 69 1.447 7.070 -6.960 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.915 10.443 -6.574 1.00 0.00 H new HETATM 0 HHA HEC A 69 8.568 6.953 -1.492 1.00 0.00 H new HETATM 0 H2D HEC A 69 7.553 2.762 -1.679 1.00 0.00 H new HETATM 0 H2A HEC A 69 14.344 7.801 -3.099 1.00 0.00 H new HETATM 1074 FE HEC A 70 -2.976 -1.749 -3.288 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.638 -4.179 -5.614 1.00 0.00 C HETATM 1076 CHB HEC A 70 -0.434 -3.615 -1.981 1.00 0.00 C HETATM 1077 CHC HEC A 70 -2.317 0.752 -1.017 1.00 0.00 C HETATM 1078 CHD HEC A 70 -5.701 0.023 -4.400 1.00 0.00 C HETATM 1079 NA HEC A 70 -2.197 -3.530 -3.713 1.00 0.00 N HETATM 1080 C1A HEC A 70 -2.615 -4.366 -4.711 1.00 0.00 C HETATM 1081 C2A HEC A 70 -1.755 -5.526 -4.717 1.00 0.00 C HETATM 1082 C3A HEC A 70 -0.865 -5.372 -3.682 1.00 0.00 C HETATM 1083 C4A HEC A 70 -1.150 -4.104 -3.055 1.00 0.00 C HETATM 1084 CMA HEC A 70 0.252 -6.319 -3.318 1.00 0.00 C HETATM 1085 CAA HEC A 70 -1.838 -6.708 -5.658 1.00 0.00 C HETATM 1086 CBA HEC A 70 -2.852 -7.762 -5.199 1.00 0.00 C HETATM 1087 CGA HEC A 70 -2.966 -8.926 -6.190 1.00 0.00 C HETATM 1088 O1A HEC A 70 -4.119 -9.299 -6.505 1.00 0.00 O HETATM 1089 O2A HEC A 70 -1.900 -9.417 -6.623 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.592 -1.446 -1.847 1.00 0.00 N HETATM 1091 C1B HEC A 70 -0.669 -2.369 -1.457 1.00 0.00 C HETATM 1092 C2B HEC A 70 0.028 -1.854 -0.301 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.506 -0.615 -0.025 1.00 0.00 C HETATM 1094 C4B HEC A 70 -1.507 -0.357 -1.036 1.00 0.00 C HETATM 1095 CMB HEC A 70 1.011 -2.623 0.556 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.214 0.260 1.183 1.00 0.00 C HETATM 1097 CBB HEC A 70 1.138 0.968 1.101 1.00 0.00 C HETATM 1098 NC HEC A 70 -3.819 0.049 -2.821 1.00 0.00 N HETATM 1099 C1C HEC A 70 -3.373 0.917 -1.874 1.00 0.00 C HETATM 1100 C2C HEC A 70 -4.195 2.105 -1.912 1.00 0.00 C HETATM 1101 C3C HEC A 70 -5.204 1.862 -2.813 1.00 0.00 C HETATM 1102 C4C HEC A 70 -4.924 0.575 -3.415 1.00 0.00 C HETATM 1103 CMC HEC A 70 -3.968 3.405 -1.166 1.00 0.00 C HETATM 1104 CAC HEC A 70 -6.470 2.686 -2.989 1.00 0.00 C HETATM 1105 CBC HEC A 70 -6.269 4.039 -3.650 1.00 0.00 C HETATM 1106 ND HEC A 70 -4.412 -2.041 -4.703 1.00 0.00 N HETATM 1107 C1D HEC A 70 -5.375 -1.148 -5.017 1.00 0.00 C HETATM 1108 C2D HEC A 70 -6.048 -1.594 -6.208 1.00 0.00 C HETATM 1109 C3D HEC A 70 -5.428 -2.759 -6.599 1.00 0.00 C HETATM 1110 C4D HEC A 70 -4.444 -3.069 -5.586 1.00 0.00 C HETATM 1111 CMD HEC A 70 -7.085 -0.784 -6.957 1.00 0.00 C HETATM 1112 CAD HEC A 70 -5.495 -3.418 -7.958 1.00 0.00 C HETATM 1113 CBD HEC A 70 -4.244 -3.123 -8.809 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.015 -1.621 -9.051 1.00 0.00 C HETATM 1115 O1D HEC A 70 -2.869 -1.147 -8.860 1.00 0.00 O HETATM 1116 O2D HEC A 70 -5.000 -0.976 -9.475 1.00 0.00 O HETATM 0 HMD3 HEC A 70 -7.926 -0.570 -6.297 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 -6.641 0.153 -7.294 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -7.436 -1.350 -7.820 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 -3.965 3.213 -0.093 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 -3.009 3.831 -1.461 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 -4.766 4.107 -1.407 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 0.515 -3.492 0.988 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 1.850 -2.951 -0.058 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 1.377 -1.980 1.356 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -0.164 -7.298 -3.079 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 0.939 -6.412 -4.159 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 0.789 -5.932 -2.452 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.368 -3.542 -8.313 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -4.339 -3.629 -9.770 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 -5.587 4.640 -3.049 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 -5.848 3.899 -4.645 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 -7.228 4.550 -3.731 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 1.934 0.226 1.032 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.161 1.607 0.219 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.285 1.576 1.994 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -2.557 -8.146 -4.222 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -3.829 -7.295 -5.076 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -5.602 -4.496 -7.833 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -6.382 -3.069 -8.486 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -2.111 -6.356 -6.653 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -0.854 -7.169 -5.742 1.00 0.00 H new HETATM 0 HHD HEC A 70 -6.613 0.539 -4.701 1.00 0.00 H new HETATM 0 HHC HEC A 70 -2.111 1.535 -0.288 1.00 0.00 H new HETATM 0 HHB HEC A 70 0.342 -4.238 -1.536 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.813 -4.938 -6.376 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.816 -0.016 -9.407 1.00 0.00 H new HETATM 0 H2A HEC A 70 -2.087 -10.279 -7.050 1.00 0.00 H new HETATM 1149 FE HEC A 71 0.450 -6.885 7.477 1.00 0.00 FE HETATM 1150 CHA HEC A 71 2.881 -4.843 8.823 1.00 0.00 C HETATM 1151 CHB HEC A 71 0.763 -9.056 10.073 1.00 0.00 C HETATM 1152 CHC HEC A 71 -1.976 -8.863 6.050 1.00 0.00 C HETATM 1153 CHD HEC A 71 0.315 -4.822 4.695 1.00 0.00 C HETATM 1154 NA HEC A 71 1.579 -6.927 9.136 1.00 0.00 N HETATM 1155 C1A HEC A 71 2.504 -5.973 9.509 1.00 0.00 C HETATM 1156 C2A HEC A 71 3.153 -6.431 10.722 1.00 0.00 C HETATM 1157 C3A HEC A 71 2.480 -7.568 11.113 1.00 0.00 C HETATM 1158 C4A HEC A 71 1.539 -7.906 10.068 1.00 0.00 C HETATM 1159 CMA HEC A 71 2.731 -8.367 12.371 1.00 0.00 C HETATM 1160 CAA HEC A 71 4.470 -5.924 11.308 1.00 0.00 C HETATM 1161 CBA HEC A 71 5.646 -6.871 11.001 1.00 0.00 C HETATM 1162 CGA HEC A 71 7.049 -6.408 11.407 1.00 0.00 C HETATM 1163 O1A HEC A 71 8.015 -6.978 10.831 1.00 0.00 O HETATM 1164 O2A HEC A 71 7.124 -5.540 12.312 1.00 0.00 O HETATM 1165 NB HEC A 71 -0.420 -8.637 7.944 1.00 0.00 N HETATM 1166 C1B HEC A 71 -0.141 -9.352 9.067 1.00 0.00 C HETATM 1167 C2B HEC A 71 -0.995 -10.520 9.068 1.00 0.00 C HETATM 1168 C3B HEC A 71 -1.854 -10.405 7.996 1.00 0.00 C HETATM 1169 C4B HEC A 71 -1.405 -9.258 7.240 1.00 0.00 C HETATM 1170 CMB HEC A 71 -0.964 -11.634 10.089 1.00 0.00 C HETATM 1171 CAB HEC A 71 -3.204 -11.098 7.820 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.103 -10.976 9.054 1.00 0.00 C HETATM 1173 NC HEC A 71 -0.670 -6.824 5.758 1.00 0.00 N HETATM 1174 C1C HEC A 71 -1.587 -7.731 5.392 1.00 0.00 C HETATM 1175 C2C HEC A 71 -2.129 -7.372 4.108 1.00 0.00 C HETATM 1176 C3C HEC A 71 -1.554 -6.174 3.754 1.00 0.00 C HETATM 1177 C4C HEC A 71 -0.559 -5.879 4.770 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.071 -8.237 3.296 1.00 0.00 C HETATM 1179 CAC HEC A 71 -1.838 -5.365 2.496 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.304 -4.958 2.309 1.00 0.00 C HETATM 1181 ND HEC A 71 1.418 -5.184 6.872 1.00 0.00 N HETATM 1182 C1D HEC A 71 1.225 -4.535 5.686 1.00 0.00 C HETATM 1183 C2D HEC A 71 2.156 -3.429 5.617 1.00 0.00 C HETATM 1184 C3D HEC A 71 2.833 -3.394 6.810 1.00 0.00 C HETATM 1185 C4D HEC A 71 2.381 -4.527 7.585 1.00 0.00 C HETATM 1186 CMD HEC A 71 2.341 -2.446 4.483 1.00 0.00 C HETATM 1187 CAD HEC A 71 3.759 -2.288 7.277 1.00 0.00 C HETATM 1188 CBD HEC A 71 5.201 -2.696 7.623 1.00 0.00 C HETATM 1189 CGD HEC A 71 5.731 -2.012 8.898 1.00 0.00 C HETATM 1190 O1D HEC A 71 5.006 -2.063 9.922 1.00 0.00 O HETATM 1191 O2D HEC A 71 6.845 -1.454 8.866 1.00 0.00 O HETATM 0 HMD3 HEC A 71 2.626 -2.983 3.578 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 1.407 -1.912 4.309 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 3.123 -1.733 4.743 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -2.587 -9.186 3.067 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.980 -8.422 3.869 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.325 -7.726 2.367 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 0.021 -12.100 10.089 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -1.173 -11.227 11.078 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -1.718 -12.379 9.837 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 3.758 -8.733 12.371 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 2.573 -7.732 13.243 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 2.044 -9.212 12.408 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 5.246 -3.777 7.752 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 5.854 -2.448 6.786 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.926 -5.852 2.254 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -3.622 -4.346 3.153 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.408 -4.386 1.387 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -3.607 -11.430 9.912 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.295 -9.923 9.261 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.047 -11.488 8.868 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 5.450 -7.823 11.494 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 5.652 -7.063 9.928 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 3.798 -1.526 6.499 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 3.316 -1.822 8.158 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 4.688 -4.935 10.906 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 4.367 -5.814 12.387 1.00 0.00 H new HETATM 0 HHD HEC A 71 0.286 -4.183 3.812 1.00 0.00 H new HETATM 0 HHC HEC A 71 -2.767 -9.476 5.618 1.00 0.00 H new HETATM 0 HHB HEC A 71 0.869 -9.755 10.903 1.00 0.00 H new HETATM 0 HHA HEC A 71 3.607 -4.171 9.281 1.00 0.00 H new HETATM 0 H2A HEC A 71 8.066 -5.362 12.517 1.00 0.00 H new