USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 Single : A 1 VAL N :NH3+ 137:sc= -0.0727 (180deg=-0.238) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0.892 K(o=0.89,f=0) USER MOD Single : A 11 ASN : amide:sc= 1.03 K(o=1,f=-6.6!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.207 F(o=-0.75,f=-0.21) USER MOD Single : A 20 SER OG : rot 180:sc= -0.134 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0744 USER MOD Single : A 25 THR OG1 : rot 57:sc= 1.41 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.012 (180deg=-0.155) USER MOD Single : A 30 LYS NZ :NH3+ 171:sc= -0.529 (180deg=-0.573) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0545 USER MOD Single : A 34 SER OG : rot 12:sc= 1.14 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.7 F(o=-1.9,f=-0.7) USER MOD Single : A 40 LYS NZ :NH3+ -134:sc= 0.068 (180deg=-0.17) USER MOD Single : A 43 HIS :FLIP no HD1:sc= -0.372 F(o=-0.88,f=-0.37) USER MOD Single : A 50 ASN : amide:sc= 0.916 K(o=0.92,f=-3.8!) USER MOD Single : A 55 ASN : amide:sc= 0.343 K(o=0.34,f=-5.3!) USER MOD Single : A 64 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0436) USER MOD Single : A 66 HIS : no HD1:sc= -0.347 X(o=-0.35,f=-0.49) USER MOD Single : A 67 SER OG : rot -68:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.293 12.437 5.824 1.00 0.00 N ATOM 2 CA VAL A 1 5.982 11.172 5.113 1.00 0.00 C ATOM 3 C VAL A 1 5.040 10.318 5.909 1.00 0.00 C ATOM 4 O VAL A 1 4.743 10.595 7.073 1.00 0.00 O ATOM 5 CB VAL A 1 7.243 10.387 4.743 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.943 11.141 3.596 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.155 10.126 5.963 1.00 0.00 C ATOM 0 H1 VAL A 1 7.311 12.637 5.747 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.753 13.217 5.397 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.034 12.344 6.827 1.00 0.00 H new ATOM 0 HA VAL A 1 5.490 11.451 4.181 1.00 0.00 H new ATOM 0 HB VAL A 1 6.978 9.387 4.399 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.848 10.606 3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.272 11.205 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.205 12.146 3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.035 9.566 5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.466 11.077 6.395 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.608 9.550 6.710 1.00 0.00 H new ATOM 19 N ARG A 2 4.519 9.264 5.247 1.00 0.00 N ATOM 20 CA ARG A 2 3.500 8.398 5.768 1.00 0.00 C ATOM 21 C ARG A 2 4.147 7.050 5.857 1.00 0.00 C ATOM 22 O ARG A 2 5.082 6.760 5.106 1.00 0.00 O ATOM 23 CB ARG A 2 2.304 8.295 4.786 1.00 0.00 C ATOM 24 CG ARG A 2 1.760 9.668 4.347 1.00 0.00 C ATOM 25 CD ARG A 2 1.046 9.652 2.981 1.00 0.00 C ATOM 26 NE ARG A 2 -0.381 9.186 3.084 1.00 0.00 N ATOM 27 CZ ARG A 2 -1.396 9.981 3.544 1.00 0.00 C ATOM 28 NH1 ARG A 2 -1.163 11.248 3.994 1.00 0.00 N ATOM 29 NH2 ARG A 2 -2.673 9.494 3.539 1.00 0.00 N ATOM 0 H ARG A 2 4.821 9.004 4.308 1.00 0.00 H new ATOM 0 HA ARG A 2 3.123 8.767 6.722 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.614 7.735 3.904 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.502 7.728 5.258 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.065 10.031 5.104 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.586 10.378 4.305 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.068 10.653 2.551 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.590 9.000 2.298 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.603 8.232 2.797 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.215 11.623 3.993 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.937 11.820 4.332 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.858 8.551 3.196 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.441 10.073 3.878 1.00 0.00 H new ATOM 43 N ASP A 3 3.659 6.172 6.758 1.00 0.00 N ATOM 44 CA ASP A 3 4.048 4.786 6.751 1.00 0.00 C ATOM 45 C ASP A 3 2.701 4.207 7.003 1.00 0.00 C ATOM 46 O ASP A 3 2.002 4.698 7.892 1.00 0.00 O ATOM 47 CB ASP A 3 5.008 4.319 7.885 1.00 0.00 C ATOM 48 CG ASP A 3 6.261 5.194 7.963 1.00 0.00 C ATOM 49 OD1 ASP A 3 6.159 6.338 8.483 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.343 4.725 7.523 1.00 0.00 O ATOM 0 H ASP A 3 2.995 6.419 7.492 1.00 0.00 H new ATOM 0 HA ASP A 3 4.604 4.514 5.854 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.484 4.348 8.840 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.298 3.283 7.712 1.00 0.00 H new ATOM 55 N GLY A 4 2.242 3.241 6.191 1.00 0.00 N ATOM 56 CA GLY A 4 0.981 2.621 6.451 1.00 0.00 C ATOM 57 C GLY A 4 1.070 1.381 5.655 1.00 0.00 C ATOM 58 O GLY A 4 2.111 1.119 5.047 1.00 0.00 O ATOM 0 H GLY A 4 2.733 2.893 5.368 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.841 2.414 7.512 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.147 3.248 6.136 1.00 0.00 H new ATOM 62 N TYR A 5 -0.064 0.654 5.545 1.00 0.00 N ATOM 63 CA TYR A 5 -0.245 -0.312 4.491 1.00 0.00 C ATOM 64 C TYR A 5 -0.548 0.529 3.280 1.00 0.00 C ATOM 65 O TYR A 5 -1.286 1.503 3.387 1.00 0.00 O ATOM 66 CB TYR A 5 -1.378 -1.341 4.750 1.00 0.00 C ATOM 67 CG TYR A 5 -0.824 -2.502 5.539 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.755 -2.482 6.943 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.295 -3.611 4.857 1.00 0.00 C ATOM 70 CE1 TYR A 5 -0.111 -3.517 7.639 1.00 0.00 C ATOM 71 CE2 TYR A 5 0.358 -4.638 5.541 1.00 0.00 C ATOM 72 CZ TYR A 5 0.478 -4.579 6.935 1.00 0.00 C ATOM 73 OH TYR A 5 1.229 -5.562 7.618 1.00 0.00 O ATOM 0 H TYR A 5 -0.855 0.733 6.184 1.00 0.00 H new ATOM 0 HA TYR A 5 0.643 -0.936 4.388 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.195 -0.870 5.298 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.790 -1.692 3.804 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.201 -1.664 7.490 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.396 -3.670 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.069 -3.496 8.718 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.769 -5.475 4.997 1.00 0.00 H new ATOM 0 HH TYR A 5 1.563 -6.223 6.976 1.00 0.00 H new ATOM 83 N ILE A 6 0.070 0.223 2.122 1.00 0.00 N ATOM 84 CA ILE A 6 -0.095 0.972 0.905 1.00 0.00 C ATOM 85 C ILE A 6 -1.249 0.317 0.197 1.00 0.00 C ATOM 86 O ILE A 6 -1.428 -0.918 0.227 1.00 0.00 O ATOM 87 CB ILE A 6 1.158 1.144 0.025 1.00 0.00 C ATOM 88 CG1 ILE A 6 0.955 2.191 -1.111 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.661 -0.215 -0.491 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.139 2.339 -2.075 1.00 0.00 C ATOM 0 H ILE A 6 0.705 -0.570 2.027 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.294 2.016 1.147 1.00 0.00 H new ATOM 0 HB ILE A 6 1.946 1.557 0.655 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.071 1.915 -1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.751 3.161 -0.658 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.546 -0.065 -1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.914 -0.854 0.355 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.880 -0.690 -1.085 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.903 3.090 -2.829 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.024 2.649 -1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.333 1.384 -2.562 1.00 0.00 H new ATOM 102 N ALA A 7 -2.061 1.212 -0.411 1.00 0.00 N ATOM 103 CA ALA A 7 -3.222 0.919 -1.184 1.00 0.00 C ATOM 104 C ALA A 7 -2.852 1.107 -2.616 1.00 0.00 C ATOM 105 O ALA A 7 -1.762 0.750 -3.047 1.00 0.00 O ATOM 106 CB ALA A 7 -4.385 1.877 -0.864 1.00 0.00 C ATOM 0 H ALA A 7 -1.884 2.215 -0.352 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.550 -0.096 -0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.249 1.617 -1.476 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.648 1.791 0.190 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.082 2.902 -1.080 1.00 0.00 H new ATOM 112 N GLN A 8 -3.781 1.712 -3.369 1.00 0.00 N ATOM 113 CA GLN A 8 -3.627 2.195 -4.699 1.00 0.00 C ATOM 114 C GLN A 8 -4.442 3.440 -4.496 1.00 0.00 C ATOM 115 O GLN A 8 -5.201 3.445 -3.519 1.00 0.00 O ATOM 116 CB GLN A 8 -4.316 1.315 -5.771 1.00 0.00 C ATOM 117 CG GLN A 8 -3.808 -0.136 -5.780 1.00 0.00 C ATOM 118 CD GLN A 8 -4.713 -0.954 -6.701 1.00 0.00 C ATOM 119 OE1 GLN A 8 -4.823 -0.644 -7.893 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.401 -1.990 -6.142 1.00 0.00 N ATOM 0 H GLN A 8 -4.723 1.877 -3.013 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.599 2.269 -5.053 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.392 1.316 -5.596 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.153 1.757 -6.754 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.776 -0.175 -6.129 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.820 -0.549 -4.771 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.278 -2.209 -5.153 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.038 -2.546 -6.712 1.00 0.00 H new ATOM 129 N PRO A 9 -4.365 4.487 -5.304 1.00 0.00 N ATOM 130 CA PRO A 9 -5.242 5.635 -5.167 1.00 0.00 C ATOM 131 C PRO A 9 -6.655 5.207 -5.509 1.00 0.00 C ATOM 132 O PRO A 9 -6.802 4.352 -6.382 1.00 0.00 O ATOM 133 CB PRO A 9 -4.707 6.649 -6.197 1.00 0.00 C ATOM 134 CG PRO A 9 -3.240 6.246 -6.406 1.00 0.00 C ATOM 135 CD PRO A 9 -3.285 4.724 -6.260 1.00 0.00 C ATOM 0 HA PRO A 9 -5.261 6.057 -4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.269 6.601 -7.130 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.789 7.671 -5.828 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.873 6.548 -7.387 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.585 6.705 -5.665 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.485 4.238 -7.215 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.336 4.331 -5.895 1.00 0.00 H new ATOM 143 N GLU A 10 -7.721 5.722 -4.862 1.00 0.00 N ATOM 144 CA GLU A 10 -7.730 6.807 -3.910 1.00 0.00 C ATOM 145 C GLU A 10 -7.652 6.212 -2.540 1.00 0.00 C ATOM 146 O GLU A 10 -6.916 6.692 -1.682 1.00 0.00 O ATOM 147 CB GLU A 10 -9.026 7.633 -4.028 1.00 0.00 C ATOM 148 CG GLU A 10 -9.050 8.483 -5.309 1.00 0.00 C ATOM 149 CD GLU A 10 -10.402 9.175 -5.448 1.00 0.00 C ATOM 150 OE1 GLU A 10 -10.689 10.089 -4.629 1.00 0.00 O ATOM 151 OE2 GLU A 10 -11.168 8.791 -6.372 1.00 0.00 O ATOM 0 H GLU A 10 -8.658 5.349 -5.016 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.886 7.469 -4.104 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.886 6.963 -4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.122 8.284 -3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.253 9.226 -5.278 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.864 7.852 -6.178 1.00 0.00 H new ATOM 158 N ASN A 11 -8.412 5.128 -2.328 1.00 0.00 N ATOM 159 CA ASN A 11 -8.410 4.329 -1.155 1.00 0.00 C ATOM 160 C ASN A 11 -8.540 3.067 -1.923 1.00 0.00 C ATOM 161 O ASN A 11 -9.167 3.076 -2.982 1.00 0.00 O ATOM 162 CB ASN A 11 -9.662 4.493 -0.256 1.00 0.00 C ATOM 163 CG ASN A 11 -9.581 3.602 0.987 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.541 3.012 1.300 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.700 3.556 1.765 1.00 0.00 N ATOM 0 H ASN A 11 -9.073 4.790 -3.028 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.590 4.496 -0.456 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.759 5.535 0.048 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.556 4.243 -0.827 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.695 3.023 2.635 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.542 4.055 1.477 1.00 0.00 H new ATOM 172 N CYS A 12 -7.927 2.000 -1.427 1.00 0.00 N ATOM 173 CA CYS A 12 -7.874 0.704 -2.037 1.00 0.00 C ATOM 174 C CYS A 12 -7.126 -0.132 -1.061 1.00 0.00 C ATOM 175 O CYS A 12 -6.940 0.280 0.081 1.00 0.00 O ATOM 176 CB CYS A 12 -7.231 0.685 -3.462 1.00 0.00 C ATOM 177 SG CYS A 12 -8.062 -0.331 -4.720 1.00 0.00 S ATOM 0 H CYS A 12 -7.429 2.032 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.878 0.327 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.186 1.711 -3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.203 0.335 -3.367 1.00 0.00 H new ATOM 182 N VAL A 13 -6.643 -1.300 -1.516 1.00 0.00 N ATOM 183 CA VAL A 13 -5.538 -1.985 -0.934 1.00 0.00 C ATOM 184 C VAL A 13 -4.759 -2.169 -2.197 1.00 0.00 C ATOM 185 O VAL A 13 -5.334 -2.038 -3.282 1.00 0.00 O ATOM 186 CB VAL A 13 -5.852 -3.327 -0.293 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.517 -3.086 1.070 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.748 -4.209 -1.186 1.00 0.00 C ATOM 0 H VAL A 13 -7.039 -1.785 -2.321 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.075 -1.458 -0.100 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.916 -3.870 -0.162 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.746 -4.044 1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.839 -2.522 1.711 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.439 -2.521 0.930 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.943 -5.156 -0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.692 -3.697 -1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.243 -4.398 -2.133 1.00 0.00 H new ATOM 198 N TYR A 14 -3.450 -2.501 -2.101 1.00 0.00 N ATOM 199 CA TYR A 14 -2.732 -3.092 -3.213 1.00 0.00 C ATOM 200 C TYR A 14 -3.055 -4.554 -3.095 1.00 0.00 C ATOM 201 O TYR A 14 -3.866 -4.931 -2.262 1.00 0.00 O ATOM 202 CB TYR A 14 -1.186 -2.851 -3.212 1.00 0.00 C ATOM 203 CG TYR A 14 -0.700 -2.174 -4.477 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.116 -2.608 -5.752 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.209 -1.104 -4.401 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.682 -1.953 -6.912 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.646 -0.447 -5.558 1.00 0.00 C ATOM 208 CZ TYR A 14 0.189 -0.860 -6.814 1.00 0.00 C ATOM 209 OH TYR A 14 0.605 -0.167 -7.971 1.00 0.00 O ATOM 0 H TYR A 14 -2.887 -2.363 -1.261 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.040 -2.635 -4.153 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.918 -2.239 -2.351 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.673 -3.806 -3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.778 -3.457 -5.836 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.575 -0.784 -3.437 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.019 -2.290 -7.881 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.337 0.380 -5.480 1.00 0.00 H new ATOM 0 HH TYR A 14 1.207 0.563 -7.716 1.00 0.00 H new ATOM 219 N HIS A 15 -2.450 -5.440 -3.893 1.00 0.00 N ATOM 220 CA HIS A 15 -2.674 -6.835 -3.726 1.00 0.00 C ATOM 221 C HIS A 15 -1.253 -7.177 -3.844 1.00 0.00 C ATOM 222 O HIS A 15 -0.501 -6.455 -4.502 1.00 0.00 O ATOM 223 CB HIS A 15 -3.522 -7.532 -4.812 1.00 0.00 C ATOM 224 CG HIS A 15 -4.997 -7.368 -4.551 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.646 -7.037 -3.409 1.00 0.00 N flip ATOM 226 CD2 HIS A 15 -5.954 -7.648 -5.490 1.00 0.00 C flip ATOM 227 CE1 HIS A 15 -6.987 -7.103 -3.671 1.00 0.00 C flip ATOM 228 NE2 HIS A 15 -7.147 -7.475 -4.934 1.00 0.00 N flip ATOM 0 H HIS A 15 -1.810 -5.195 -4.649 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.241 -7.125 -2.841 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.276 -7.117 -5.789 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.273 -8.593 -4.845 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.770 -7.957 -6.508 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.780 -6.889 -2.969 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.043 -7.607 -5.403 1.00 0.00 H new ATOM 237 N CYS A 16 -0.843 -8.213 -3.129 1.00 0.00 N ATOM 238 CA CYS A 16 0.509 -8.599 -3.010 1.00 0.00 C ATOM 239 C CYS A 16 0.211 -9.987 -2.564 1.00 0.00 C ATOM 240 O CYS A 16 -0.932 -10.430 -2.689 1.00 0.00 O ATOM 241 CB CYS A 16 1.298 -7.768 -1.976 1.00 0.00 C ATOM 242 SG CYS A 16 3.068 -8.176 -1.902 1.00 0.00 S ATOM 0 H CYS A 16 -1.482 -8.813 -2.607 1.00 0.00 H new ATOM 0 HA CYS A 16 1.148 -8.480 -3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.188 -6.710 -2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.858 -7.920 -0.990 1.00 0.00 H new ATOM 247 N PHE A 17 1.201 -10.703 -2.036 1.00 0.00 N ATOM 248 CA PHE A 17 1.189 -12.115 -1.904 1.00 0.00 C ATOM 249 C PHE A 17 1.845 -12.256 -0.564 1.00 0.00 C ATOM 250 O PHE A 17 2.321 -11.226 -0.075 1.00 0.00 O ATOM 251 CB PHE A 17 2.094 -12.721 -3.007 1.00 0.00 C ATOM 252 CG PHE A 17 1.708 -12.172 -4.366 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.472 -12.494 -4.963 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.535 -11.225 -5.006 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.104 -11.935 -6.194 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.168 -10.666 -6.235 1.00 0.00 C ATOM 257 CZ PHE A 17 0.958 -11.031 -6.836 1.00 0.00 C ATOM 0 H PHE A 17 2.057 -10.276 -1.681 1.00 0.00 H new ATOM 0 HA PHE A 17 0.215 -12.598 -1.989 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.138 -12.490 -2.797 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.002 -13.807 -3.007 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.199 -13.179 -4.466 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.463 -10.928 -4.541 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.839 -12.202 -6.648 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.818 -9.953 -6.720 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.683 -10.615 -7.794 1.00 0.00 H new ATOM 267 N PRO A 18 1.959 -13.405 0.088 1.00 0.00 N ATOM 268 CA PRO A 18 2.764 -13.558 1.296 1.00 0.00 C ATOM 269 C PRO A 18 4.247 -13.575 0.957 1.00 0.00 C ATOM 270 O PRO A 18 4.957 -14.507 1.331 1.00 0.00 O ATOM 271 CB PRO A 18 2.285 -14.898 1.886 1.00 0.00 C ATOM 272 CG PRO A 18 1.755 -15.691 0.685 1.00 0.00 C ATOM 273 CD PRO A 18 1.163 -14.597 -0.207 1.00 0.00 C ATOM 0 HA PRO A 18 2.645 -12.736 2.002 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.101 -15.426 2.379 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.506 -14.745 2.633 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.550 -16.239 0.179 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.003 -16.422 0.982 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.230 -14.867 -1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.108 -14.433 0.014 1.00 0.00 H new ATOM 281 N GLY A 19 4.738 -12.536 0.267 1.00 0.00 N ATOM 282 CA GLY A 19 6.110 -12.387 -0.069 1.00 0.00 C ATOM 283 C GLY A 19 6.042 -11.097 -0.793 1.00 0.00 C ATOM 284 O GLY A 19 5.083 -10.845 -1.522 1.00 0.00 O ATOM 0 H GLY A 19 4.154 -11.770 -0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.754 -12.342 0.809 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.479 -13.200 -0.694 1.00 0.00 H new ATOM 288 N SER A 20 7.046 -10.227 -0.601 1.00 0.00 N ATOM 289 CA SER A 20 7.101 -8.880 -1.105 1.00 0.00 C ATOM 290 C SER A 20 7.544 -8.816 -2.543 1.00 0.00 C ATOM 291 O SER A 20 8.079 -7.798 -2.984 1.00 0.00 O ATOM 292 CB SER A 20 8.145 -8.096 -0.278 1.00 0.00 C ATOM 293 OG SER A 20 8.115 -8.536 1.080 1.00 0.00 O ATOM 0 H SER A 20 7.875 -10.474 -0.060 1.00 0.00 H new ATOM 0 HA SER A 20 6.096 -8.464 -1.030 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.140 -8.245 -0.696 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.935 -7.028 -0.329 1.00 0.00 H new ATOM 0 HG SER A 20 8.779 -8.038 1.600 1.00 0.00 H new ATOM 299 N SER A 21 7.332 -9.910 -3.301 1.00 0.00 N ATOM 300 CA SER A 21 7.967 -10.224 -4.548 1.00 0.00 C ATOM 301 C SER A 21 7.730 -9.173 -5.594 1.00 0.00 C ATOM 302 O SER A 21 8.666 -8.684 -6.220 1.00 0.00 O ATOM 303 CB SER A 21 7.470 -11.604 -5.036 1.00 0.00 C ATOM 304 OG SER A 21 7.326 -12.485 -3.918 1.00 0.00 O ATOM 0 H SER A 21 6.666 -10.629 -3.020 1.00 0.00 H new ATOM 0 HA SER A 21 9.044 -10.254 -4.381 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.516 -11.496 -5.552 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.175 -12.023 -5.754 1.00 0.00 H new ATOM 0 HG SER A 21 7.009 -13.359 -4.229 1.00 0.00 H new ATOM 310 N GLY A 22 6.458 -8.769 -5.788 1.00 0.00 N ATOM 311 CA GLY A 22 6.129 -7.772 -6.780 1.00 0.00 C ATOM 312 C GLY A 22 6.191 -6.408 -6.172 1.00 0.00 C ATOM 313 O GLY A 22 6.410 -5.410 -6.868 1.00 0.00 O ATOM 0 H GLY A 22 5.659 -9.126 -5.265 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.823 -7.838 -7.618 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.131 -7.957 -7.177 1.00 0.00 H new ATOM 317 N CYS A 23 5.990 -6.310 -4.838 1.00 0.00 N ATOM 318 CA CYS A 23 5.772 -5.023 -4.232 1.00 0.00 C ATOM 319 C CYS A 23 7.077 -4.329 -3.967 1.00 0.00 C ATOM 320 O CYS A 23 7.076 -3.140 -3.677 1.00 0.00 O ATOM 321 CB CYS A 23 4.888 -5.030 -2.966 1.00 0.00 C ATOM 322 SG CYS A 23 4.127 -3.396 -2.671 1.00 0.00 S ATOM 0 H CYS A 23 5.978 -7.100 -4.193 1.00 0.00 H new ATOM 0 HA CYS A 23 5.197 -4.463 -4.970 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.107 -5.783 -3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.490 -5.313 -2.102 1.00 0.00 H new ATOM 327 N ASP A 24 8.227 -5.023 -4.135 1.00 0.00 N ATOM 328 CA ASP A 24 9.547 -4.420 -4.188 1.00 0.00 C ATOM 329 C ASP A 24 9.542 -3.311 -5.225 1.00 0.00 C ATOM 330 O ASP A 24 9.756 -2.140 -4.913 1.00 0.00 O ATOM 331 CB ASP A 24 10.624 -5.490 -4.525 1.00 0.00 C ATOM 332 CG ASP A 24 12.046 -4.931 -4.430 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.429 -4.470 -3.321 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.767 -4.965 -5.464 1.00 0.00 O ATOM 0 H ASP A 24 8.246 -6.038 -4.238 1.00 0.00 H new ATOM 0 HA ASP A 24 9.795 -3.999 -3.214 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.521 -6.334 -3.843 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.452 -5.871 -5.532 1.00 0.00 H new ATOM 339 N THR A 25 9.187 -3.661 -6.476 1.00 0.00 N ATOM 340 CA THR A 25 8.955 -2.731 -7.545 1.00 0.00 C ATOM 341 C THR A 25 7.859 -1.738 -7.219 1.00 0.00 C ATOM 342 O THR A 25 8.076 -0.535 -7.346 1.00 0.00 O ATOM 343 CB THR A 25 8.605 -3.470 -8.830 1.00 0.00 C ATOM 344 OG1 THR A 25 8.316 -4.849 -8.577 1.00 0.00 O ATOM 345 CG2 THR A 25 9.826 -3.413 -9.770 1.00 0.00 C ATOM 0 H THR A 25 9.056 -4.633 -6.756 1.00 0.00 H new ATOM 0 HA THR A 25 9.881 -2.173 -7.681 1.00 0.00 H new ATOM 0 HB THR A 25 7.727 -2.997 -9.270 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.590 -4.916 -7.923 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.596 -3.937 -10.698 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.067 -2.373 -9.991 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.680 -3.888 -9.287 1.00 0.00 H new ATOM 353 N LEU A 26 6.658 -2.212 -6.793 1.00 0.00 N ATOM 354 CA LEU A 26 5.485 -1.364 -6.674 1.00 0.00 C ATOM 355 C LEU A 26 5.665 -0.306 -5.627 1.00 0.00 C ATOM 356 O LEU A 26 5.332 0.859 -5.821 1.00 0.00 O ATOM 357 CB LEU A 26 4.199 -2.121 -6.278 1.00 0.00 C ATOM 358 CG LEU A 26 3.759 -3.223 -7.265 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.645 -4.089 -6.647 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.331 -2.649 -8.629 1.00 0.00 C ATOM 0 H LEU A 26 6.497 -3.184 -6.530 1.00 0.00 H new ATOM 0 HA LEU A 26 5.376 -0.942 -7.673 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.349 -2.572 -5.297 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.388 -1.400 -6.177 1.00 0.00 H new ATOM 0 HG LEU A 26 4.625 -3.857 -7.453 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.348 -4.860 -7.357 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.013 -4.558 -5.735 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.785 -3.462 -6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.030 -3.463 -9.288 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.493 -1.967 -8.490 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.167 -2.110 -9.076 1.00 0.00 H new ATOM 372 N CYS A 27 6.230 -0.692 -4.472 1.00 0.00 N ATOM 373 CA CYS A 27 6.480 0.201 -3.367 1.00 0.00 C ATOM 374 C CYS A 27 7.453 1.257 -3.804 1.00 0.00 C ATOM 375 O CYS A 27 7.248 2.438 -3.531 1.00 0.00 O ATOM 376 CB CYS A 27 7.038 -0.544 -2.122 1.00 0.00 C ATOM 377 SG CYS A 27 7.082 0.435 -0.598 1.00 0.00 S ATOM 0 H CYS A 27 6.525 -1.652 -4.293 1.00 0.00 H new ATOM 0 HA CYS A 27 5.531 0.650 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.432 -1.433 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.048 -0.886 -2.345 1.00 0.00 H new ATOM 382 N LYS A 28 8.521 0.880 -4.540 1.00 0.00 N ATOM 383 CA LYS A 28 9.565 1.829 -4.839 1.00 0.00 C ATOM 384 C LYS A 28 9.169 2.754 -5.958 1.00 0.00 C ATOM 385 O LYS A 28 9.626 3.894 -5.992 1.00 0.00 O ATOM 386 CB LYS A 28 10.930 1.161 -5.110 1.00 0.00 C ATOM 387 CG LYS A 28 11.446 0.459 -3.838 1.00 0.00 C ATOM 388 CD LYS A 28 12.868 -0.122 -3.936 1.00 0.00 C ATOM 389 CE LYS A 28 13.994 0.923 -4.000 1.00 0.00 C ATOM 390 NZ LYS A 28 13.993 1.803 -2.806 1.00 0.00 N ATOM 0 H LYS A 28 8.664 -0.055 -4.921 1.00 0.00 H new ATOM 0 HA LYS A 28 9.695 2.431 -3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.834 0.437 -5.919 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.650 1.911 -5.437 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.419 1.172 -3.014 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.759 -0.348 -3.584 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.041 -0.768 -3.075 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.927 -0.752 -4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.956 0.417 -4.079 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.878 1.529 -4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.866 2.367 -2.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 13.171 2.439 -2.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.941 1.221 -1.946 1.00 0.00 H new ATOM 404 N GLU A 29 8.281 2.326 -6.888 1.00 0.00 N ATOM 405 CA GLU A 29 7.824 3.212 -7.944 1.00 0.00 C ATOM 406 C GLU A 29 6.781 4.183 -7.435 1.00 0.00 C ATOM 407 O GLU A 29 6.560 5.231 -8.039 1.00 0.00 O ATOM 408 CB GLU A 29 7.303 2.479 -9.205 1.00 0.00 C ATOM 409 CG GLU A 29 6.040 1.629 -9.004 1.00 0.00 C ATOM 410 CD GLU A 29 5.771 0.810 -10.264 1.00 0.00 C ATOM 411 OE1 GLU A 29 5.480 1.427 -11.322 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.856 -0.445 -10.187 1.00 0.00 O ATOM 0 H GLU A 29 7.883 1.387 -6.915 1.00 0.00 H new ATOM 0 HA GLU A 29 8.711 3.763 -8.255 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.101 3.221 -9.977 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.097 1.834 -9.583 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.167 0.967 -8.147 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.187 2.272 -8.786 1.00 0.00 H new ATOM 419 N LYS A 30 6.127 3.863 -6.294 1.00 0.00 N ATOM 420 CA LYS A 30 5.194 4.755 -5.631 1.00 0.00 C ATOM 421 C LYS A 30 5.954 5.640 -4.673 1.00 0.00 C ATOM 422 O LYS A 30 5.512 6.735 -4.324 1.00 0.00 O ATOM 423 CB LYS A 30 4.106 3.976 -4.859 1.00 0.00 C ATOM 424 CG LYS A 30 3.185 3.151 -5.785 1.00 0.00 C ATOM 425 CD LYS A 30 2.100 3.952 -6.532 1.00 0.00 C ATOM 426 CE LYS A 30 0.935 4.431 -5.648 1.00 0.00 C ATOM 427 NZ LYS A 30 0.210 3.292 -5.030 1.00 0.00 N ATOM 0 H LYS A 30 6.244 2.969 -5.818 1.00 0.00 H new ATOM 0 HA LYS A 30 4.696 5.354 -6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.584 3.308 -4.142 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.501 4.679 -4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.805 2.639 -6.521 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.696 2.381 -5.189 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.565 4.820 -6.999 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.699 3.334 -7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.318 5.086 -4.866 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.242 5.021 -6.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.466 3.652 -4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.303 2.767 -5.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.891 2.659 -4.564 1.00 0.00 H new ATOM 441 N GLY A 31 7.148 5.181 -4.252 1.00 0.00 N ATOM 442 CA GLY A 31 8.144 6.018 -3.636 1.00 0.00 C ATOM 443 C GLY A 31 8.286 5.669 -2.196 1.00 0.00 C ATOM 444 O GLY A 31 8.543 6.548 -1.377 1.00 0.00 O ATOM 0 H GLY A 31 7.432 4.205 -4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.100 5.893 -4.144 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.863 7.066 -3.738 1.00 0.00 H new ATOM 448 N GLY A 32 8.112 4.376 -1.838 1.00 0.00 N ATOM 449 CA GLY A 32 8.353 3.902 -0.501 1.00 0.00 C ATOM 450 C GLY A 32 9.735 3.340 -0.481 1.00 0.00 C ATOM 451 O GLY A 32 10.249 2.875 -1.499 1.00 0.00 O ATOM 0 H GLY A 32 7.800 3.651 -2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.256 4.714 0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.623 3.141 -0.224 1.00 0.00 H new ATOM 455 N THR A 33 10.387 3.401 0.694 1.00 0.00 N ATOM 456 CA THR A 33 11.808 3.195 0.816 1.00 0.00 C ATOM 457 C THR A 33 12.085 1.771 1.220 1.00 0.00 C ATOM 458 O THR A 33 13.210 1.277 1.120 1.00 0.00 O ATOM 459 CB THR A 33 12.391 4.150 1.844 1.00 0.00 C ATOM 460 OG1 THR A 33 11.683 4.071 3.078 1.00 0.00 O ATOM 461 CG2 THR A 33 12.263 5.585 1.295 1.00 0.00 C ATOM 0 H THR A 33 9.923 3.597 1.581 1.00 0.00 H new ATOM 0 HA THR A 33 12.277 3.390 -0.148 1.00 0.00 H new ATOM 0 HB THR A 33 13.432 3.883 2.024 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.079 4.694 3.723 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.676 6.289 2.017 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.811 5.666 0.356 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.212 5.816 1.123 1.00 0.00 H new ATOM 469 N SER A 34 11.061 1.081 1.745 1.00 0.00 N ATOM 470 CA SER A 34 11.115 -0.312 2.044 1.00 0.00 C ATOM 471 C SER A 34 9.661 -0.592 2.105 1.00 0.00 C ATOM 472 O SER A 34 8.872 0.359 2.130 1.00 0.00 O ATOM 473 CB SER A 34 11.790 -0.635 3.392 1.00 0.00 C ATOM 474 OG SER A 34 13.184 -0.378 3.286 1.00 0.00 O ATOM 0 H SER A 34 10.163 1.509 1.969 1.00 0.00 H new ATOM 0 HA SER A 34 11.701 -0.895 1.333 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.355 -0.028 4.186 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.619 -1.678 3.658 1.00 0.00 H new ATOM 0 HG SER A 34 13.364 0.112 2.457 1.00 0.00 H new ATOM 480 N GLY A 35 9.276 -1.882 2.134 1.00 0.00 N ATOM 481 CA GLY A 35 7.910 -2.266 2.106 1.00 0.00 C ATOM 482 C GLY A 35 8.023 -3.718 2.373 1.00 0.00 C ATOM 483 O GLY A 35 9.146 -4.218 2.473 1.00 0.00 O ATOM 0 H GLY A 35 9.928 -2.665 2.178 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.321 -1.751 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.442 -2.058 1.144 1.00 0.00 H new ATOM 487 N HIS A 36 6.874 -4.408 2.486 1.00 0.00 N ATOM 488 CA HIS A 36 6.757 -5.822 2.681 1.00 0.00 C ATOM 489 C HIS A 36 5.292 -5.928 2.433 1.00 0.00 C ATOM 490 O HIS A 36 4.714 -4.939 1.984 1.00 0.00 O ATOM 491 CB HIS A 36 7.159 -6.392 4.068 1.00 0.00 C ATOM 492 CG HIS A 36 6.485 -5.754 5.253 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.371 -6.127 5.926 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 6.963 -4.625 5.859 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 5.187 -5.219 6.935 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 6.164 -4.324 6.875 1.00 0.00 N flip ATOM 0 H HIS A 36 5.965 -3.947 2.438 1.00 0.00 H new ATOM 0 HA HIS A 36 7.436 -6.402 2.057 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.940 -7.460 4.079 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.237 -6.286 4.186 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.842 -4.072 5.561 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.383 -5.230 7.656 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.282 -3.532 7.507 1.00 0.00 H new ATOM 505 N CYS A 37 4.620 -7.058 2.715 1.00 0.00 N ATOM 506 CA CYS A 37 3.229 -7.194 2.389 1.00 0.00 C ATOM 507 C CYS A 37 2.683 -7.956 3.533 1.00 0.00 C ATOM 508 O CYS A 37 3.459 -8.495 4.321 1.00 0.00 O ATOM 509 CB CYS A 37 2.988 -7.985 1.088 1.00 0.00 C ATOM 510 SG CYS A 37 3.645 -7.069 -0.331 1.00 0.00 S ATOM 0 H CYS A 37 5.034 -7.874 3.166 1.00 0.00 H new ATOM 0 HA CYS A 37 2.766 -6.221 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.467 -8.962 1.153 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.921 -8.162 0.954 1.00 0.00 H new ATOM 515 N GLY A 38 1.344 -8.007 3.677 1.00 0.00 N ATOM 516 CA GLY A 38 0.771 -8.744 4.753 1.00 0.00 C ATOM 517 C GLY A 38 -0.663 -8.379 4.685 1.00 0.00 C ATOM 518 O GLY A 38 -1.086 -7.645 3.787 1.00 0.00 O ATOM 0 H GLY A 38 0.674 -7.547 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.920 -9.817 4.631 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.212 -8.468 5.711 1.00 0.00 H new ATOM 522 N PHE A 39 -1.442 -8.892 5.653 1.00 0.00 N ATOM 523 CA PHE A 39 -2.834 -8.614 5.796 1.00 0.00 C ATOM 524 C PHE A 39 -2.870 -8.273 7.246 1.00 0.00 C ATOM 525 O PHE A 39 -2.446 -9.083 8.069 1.00 0.00 O ATOM 526 CB PHE A 39 -3.701 -9.876 5.516 1.00 0.00 C ATOM 527 CG PHE A 39 -5.195 -9.649 5.556 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.794 -8.520 4.970 1.00 0.00 C ATOM 529 CD2 PHE A 39 -6.026 -10.630 6.127 1.00 0.00 C ATOM 530 CE1 PHE A 39 -7.188 -8.382 4.946 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.419 -10.488 6.111 1.00 0.00 C ATOM 532 CZ PHE A 39 -8.002 -9.363 5.518 1.00 0.00 C ATOM 0 H PHE A 39 -1.085 -9.528 6.366 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.220 -7.853 5.117 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.435 -10.270 4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.446 -10.643 6.248 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.173 -7.751 4.534 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.584 -11.503 6.583 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.635 -7.514 4.484 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -8.044 -11.248 6.557 1.00 0.00 H new ATOM 0 HZ PHE A 39 -9.076 -9.253 5.502 1.00 0.00 H new ATOM 542 N LYS A 40 -3.337 -7.057 7.581 1.00 0.00 N ATOM 543 CA LYS A 40 -3.588 -6.649 8.937 1.00 0.00 C ATOM 544 C LYS A 40 -4.862 -5.908 8.736 1.00 0.00 C ATOM 545 O LYS A 40 -4.959 -4.703 8.958 1.00 0.00 O ATOM 546 CB LYS A 40 -2.516 -5.718 9.553 1.00 0.00 C ATOM 547 CG LYS A 40 -1.180 -6.431 9.829 1.00 0.00 C ATOM 548 CD LYS A 40 -1.260 -7.521 10.915 1.00 0.00 C ATOM 549 CE LYS A 40 0.031 -8.340 11.068 1.00 0.00 C ATOM 550 NZ LYS A 40 0.321 -9.114 9.839 1.00 0.00 N ATOM 0 H LYS A 40 -3.547 -6.334 6.893 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.599 -7.486 9.635 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.341 -4.880 8.878 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.898 -5.302 10.485 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.823 -6.882 8.903 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.440 -5.689 10.128 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.497 -7.052 11.870 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.082 -8.197 10.679 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.865 -7.673 11.286 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.064 -9.019 11.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.577 -10.089 10.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.522 -9.126 9.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.111 -8.671 9.328 1.00 0.00 H new ATOM 564 N VAL A 41 -5.855 -6.668 8.223 1.00 0.00 N ATOM 565 CA VAL A 41 -7.088 -6.220 7.648 1.00 0.00 C ATOM 566 C VAL A 41 -6.763 -5.268 6.512 1.00 0.00 C ATOM 567 O VAL A 41 -5.721 -5.396 5.862 1.00 0.00 O ATOM 568 CB VAL A 41 -8.128 -5.777 8.676 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.566 -5.969 8.134 1.00 0.00 C ATOM 570 CG2 VAL A 41 -7.971 -6.607 9.976 1.00 0.00 C ATOM 0 H VAL A 41 -5.784 -7.685 8.212 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.631 -7.052 7.200 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.965 -4.719 8.881 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.285 -5.646 8.887 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.696 -5.375 7.229 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.731 -7.022 7.904 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.715 -6.286 10.705 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.114 -7.664 9.752 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.973 -6.455 10.386 1.00 0.00 H new ATOM 580 N GLY A 42 -7.678 -4.331 6.229 1.00 0.00 N ATOM 581 CA GLY A 42 -7.615 -3.492 5.079 1.00 0.00 C ATOM 582 C GLY A 42 -8.888 -3.865 4.416 1.00 0.00 C ATOM 583 O GLY A 42 -9.938 -3.870 5.053 1.00 0.00 O ATOM 0 H GLY A 42 -8.489 -4.151 6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.574 -2.434 5.337 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.745 -3.702 4.457 1.00 0.00 H new ATOM 587 N HIS A 43 -8.800 -4.208 3.124 1.00 0.00 N ATOM 588 CA HIS A 43 -9.900 -4.612 2.292 1.00 0.00 C ATOM 589 C HIS A 43 -9.622 -6.022 1.834 1.00 0.00 C ATOM 590 O HIS A 43 -10.519 -6.734 1.393 1.00 0.00 O ATOM 591 CB HIS A 43 -9.993 -3.743 1.010 1.00 0.00 C ATOM 592 CG HIS A 43 -10.086 -2.252 1.229 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.127 -1.498 2.354 1.00 0.00 N flip ATOM 594 CD2 HIS A 43 -10.015 -1.386 0.171 1.00 0.00 C flip ATOM 595 CE1 HIS A 43 -10.065 -0.186 1.963 1.00 0.00 C flip ATOM 596 NE2 HIS A 43 -9.997 -0.148 0.641 1.00 0.00 N flip ATOM 0 H HIS A 43 -7.911 -4.205 2.624 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.823 -4.515 2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -9.118 -3.946 0.393 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.866 -4.062 0.441 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -9.980 -1.665 -0.872 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.071 0.671 2.621 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -9.940 0.699 0.075 1.00 0.00 H new ATOM 605 N GLY A 44 -8.352 -6.467 1.894 1.00 0.00 N ATOM 606 CA GLY A 44 -7.920 -7.712 1.349 1.00 0.00 C ATOM 607 C GLY A 44 -6.477 -7.583 1.682 1.00 0.00 C ATOM 608 O GLY A 44 -6.118 -6.610 2.354 1.00 0.00 O ATOM 0 H GLY A 44 -7.602 -5.938 2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.392 -8.572 1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.105 -7.797 0.278 1.00 0.00 H new ATOM 612 N LEU A 45 -5.626 -8.531 1.226 1.00 0.00 N ATOM 613 CA LEU A 45 -4.205 -8.571 1.515 1.00 0.00 C ATOM 614 C LEU A 45 -3.579 -7.410 0.787 1.00 0.00 C ATOM 615 O LEU A 45 -3.918 -7.192 -0.373 1.00 0.00 O ATOM 616 CB LEU A 45 -3.598 -9.930 1.065 1.00 0.00 C ATOM 617 CG LEU A 45 -2.203 -10.296 1.632 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.026 -11.826 1.686 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.034 -9.672 0.853 1.00 0.00 C ATOM 0 H LEU A 45 -5.934 -9.302 0.633 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.014 -8.488 2.585 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.295 -10.721 1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.532 -9.929 -0.023 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.173 -9.875 2.637 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.041 -12.064 2.087 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.793 -12.259 2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.119 -12.239 0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.091 -9.973 1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.062 -10.014 -0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.119 -8.586 0.878 1.00 0.00 H new ATOM 631 N ALA A 46 -2.713 -6.616 1.465 1.00 0.00 N ATOM 632 CA ALA A 46 -2.329 -5.306 0.994 1.00 0.00 C ATOM 633 C ALA A 46 -0.832 -5.285 0.920 1.00 0.00 C ATOM 634 O ALA A 46 -0.199 -6.331 1.058 1.00 0.00 O ATOM 635 CB ALA A 46 -2.823 -4.202 1.949 1.00 0.00 C ATOM 0 H ALA A 46 -2.276 -6.884 2.347 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.777 -5.114 0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.518 -3.228 1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.910 -4.241 2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.390 -4.356 2.938 1.00 0.00 H new ATOM 641 N CYS A 47 -0.194 -4.104 0.707 1.00 0.00 N ATOM 642 CA CYS A 47 1.259 -4.090 0.693 1.00 0.00 C ATOM 643 C CYS A 47 1.561 -3.087 1.754 1.00 0.00 C ATOM 644 O CYS A 47 0.672 -2.311 2.075 1.00 0.00 O ATOM 645 CB CYS A 47 1.846 -3.730 -0.699 1.00 0.00 C ATOM 646 SG CYS A 47 3.644 -3.432 -0.721 1.00 0.00 S ATOM 0 H CYS A 47 -0.649 -3.204 0.552 1.00 0.00 H new ATOM 0 HA CYS A 47 1.714 -5.062 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.618 -4.539 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.340 -2.839 -1.071 1.00 0.00 H new ATOM 651 N TRP A 48 2.777 -3.074 2.342 1.00 0.00 N ATOM 652 CA TRP A 48 3.184 -2.114 3.343 1.00 0.00 C ATOM 653 C TRP A 48 4.256 -1.331 2.652 1.00 0.00 C ATOM 654 O TRP A 48 4.930 -1.884 1.788 1.00 0.00 O ATOM 655 CB TRP A 48 3.743 -2.789 4.637 1.00 0.00 C ATOM 656 CG TRP A 48 4.492 -1.889 5.615 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.808 -1.528 5.559 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.933 -1.185 6.737 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.102 -0.617 6.534 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.961 -0.375 7.271 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.656 -1.178 7.282 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.715 0.470 8.349 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.413 -0.346 8.386 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.426 0.473 8.907 1.00 0.00 C ATOM 0 H TRP A 48 3.505 -3.752 2.116 1.00 0.00 H new ATOM 0 HA TRP A 48 2.346 -1.508 3.688 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.909 -3.248 5.168 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.412 -3.596 4.337 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.519 -1.910 4.842 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.014 -0.187 6.691 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.872 -1.795 6.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.493 1.105 8.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.433 -0.336 8.840 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.212 1.115 9.749 1.00 0.00 H new ATOM 675 N CYS A 49 4.446 -0.043 3.026 1.00 0.00 N ATOM 676 CA CYS A 49 5.541 0.744 2.534 1.00 0.00 C ATOM 677 C CYS A 49 5.927 1.607 3.689 1.00 0.00 C ATOM 678 O CYS A 49 5.083 1.943 4.519 1.00 0.00 O ATOM 679 CB CYS A 49 5.180 1.680 1.363 1.00 0.00 C ATOM 680 SG CYS A 49 5.129 0.825 -0.233 1.00 0.00 S ATOM 0 H CYS A 49 3.834 0.453 3.674 1.00 0.00 H new ATOM 0 HA CYS A 49 6.316 0.075 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.209 2.137 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.909 2.489 1.313 1.00 0.00 H new ATOM 685 N ASN A 50 7.222 1.980 3.748 1.00 0.00 N ATOM 686 CA ASN A 50 7.746 2.921 4.703 1.00 0.00 C ATOM 687 C ASN A 50 8.098 4.134 3.907 1.00 0.00 C ATOM 688 O ASN A 50 8.578 4.015 2.781 1.00 0.00 O ATOM 689 CB ASN A 50 9.069 2.486 5.393 1.00 0.00 C ATOM 690 CG ASN A 50 8.785 1.470 6.500 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.679 0.265 6.243 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.633 1.961 7.763 1.00 0.00 N ATOM 0 H ASN A 50 7.930 1.616 3.111 1.00 0.00 H new ATOM 0 HA ASN A 50 6.996 3.047 5.484 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.745 2.051 4.656 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.572 3.358 5.811 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.424 1.328 8.535 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.728 2.962 7.936 1.00 0.00 H new ATOM 699 N ALA A 51 7.889 5.322 4.522 1.00 0.00 N ATOM 700 CA ALA A 51 8.322 6.630 4.089 1.00 0.00 C ATOM 701 C ALA A 51 7.793 6.995 2.736 1.00 0.00 C ATOM 702 O ALA A 51 8.551 7.362 1.840 1.00 0.00 O ATOM 703 CB ALA A 51 9.847 6.853 4.145 1.00 0.00 C ATOM 0 H ALA A 51 7.371 5.371 5.400 1.00 0.00 H new ATOM 0 HA ALA A 51 7.885 7.303 4.827 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.080 7.861 3.802 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.195 6.729 5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.345 6.127 3.502 1.00 0.00 H new ATOM 709 N LEU A 52 6.454 6.933 2.585 1.00 0.00 N ATOM 710 CA LEU A 52 5.806 7.310 1.352 1.00 0.00 C ATOM 711 C LEU A 52 5.584 8.791 1.423 1.00 0.00 C ATOM 712 O LEU A 52 5.283 9.274 2.519 1.00 0.00 O ATOM 713 CB LEU A 52 4.405 6.681 1.143 1.00 0.00 C ATOM 714 CG LEU A 52 4.440 5.239 0.599 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.069 4.569 0.773 1.00 0.00 C ATOM 716 CD2 LEU A 52 4.892 5.179 -0.872 1.00 0.00 C ATOM 0 H LEU A 52 5.815 6.622 3.316 1.00 0.00 H new ATOM 0 HA LEU A 52 6.446 6.970 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.870 6.687 2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.837 7.305 0.453 1.00 0.00 H new ATOM 0 HG LEU A 52 5.181 4.691 1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.109 3.551 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.808 4.543 1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.315 5.136 0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.900 4.142 -1.208 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.202 5.755 -1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.894 5.597 -0.962 1.00 0.00 H new ATOM 728 N PRO A 53 5.680 9.544 0.328 1.00 0.00 N ATOM 729 CA PRO A 53 5.392 10.964 0.330 1.00 0.00 C ATOM 730 C PRO A 53 3.945 11.251 0.634 1.00 0.00 C ATOM 731 O PRO A 53 3.100 10.362 0.521 1.00 0.00 O ATOM 732 CB PRO A 53 5.726 11.422 -1.098 1.00 0.00 C ATOM 733 CG PRO A 53 6.825 10.457 -1.549 1.00 0.00 C ATOM 734 CD PRO A 53 6.400 9.146 -0.887 1.00 0.00 C ATOM 0 HA PRO A 53 5.966 11.482 1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 53 4.854 11.366 -1.749 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.071 12.456 -1.115 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.868 10.369 -2.635 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.811 10.780 -1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.762 8.560 -1.548 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.265 8.527 -0.647 1.00 0.00 H new ATOM 742 N ASP A 54 3.662 12.508 1.007 1.00 0.00 N ATOM 743 CA ASP A 54 2.377 12.995 1.451 1.00 0.00 C ATOM 744 C ASP A 54 1.265 12.799 0.451 1.00 0.00 C ATOM 745 O ASP A 54 0.101 12.697 0.830 1.00 0.00 O ATOM 746 CB ASP A 54 2.440 14.516 1.730 1.00 0.00 C ATOM 747 CG ASP A 54 3.421 14.851 2.860 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.703 13.965 3.711 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.899 16.016 2.881 1.00 0.00 O ATOM 0 H ASP A 54 4.372 13.240 1.001 1.00 0.00 H new ATOM 0 HA ASP A 54 2.158 12.411 2.345 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.740 15.039 0.822 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.446 14.878 1.993 1.00 0.00 H new ATOM 754 N ASN A 55 1.596 12.769 -0.856 1.00 0.00 N ATOM 755 CA ASN A 55 0.638 12.770 -1.937 1.00 0.00 C ATOM 756 C ASN A 55 0.408 11.373 -2.443 1.00 0.00 C ATOM 757 O ASN A 55 -0.161 11.190 -3.519 1.00 0.00 O ATOM 758 CB ASN A 55 1.063 13.687 -3.126 1.00 0.00 C ATOM 759 CG ASN A 55 2.429 13.310 -3.733 1.00 0.00 C ATOM 760 OD1 ASN A 55 3.333 12.858 -3.019 1.00 0.00 O ATOM 761 ND2 ASN A 55 2.587 13.534 -5.069 1.00 0.00 N ATOM 0 H ASN A 55 2.564 12.743 -1.177 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.286 13.174 -1.524 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.302 13.636 -3.904 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.099 14.721 -2.783 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.479 13.327 -5.519 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.813 13.908 -5.618 1.00 0.00 H new ATOM 768 N VAL A 56 0.814 10.346 -1.675 1.00 0.00 N ATOM 769 CA VAL A 56 0.507 8.976 -1.987 1.00 0.00 C ATOM 770 C VAL A 56 -0.672 8.686 -1.110 1.00 0.00 C ATOM 771 O VAL A 56 -0.693 9.107 0.043 1.00 0.00 O ATOM 772 CB VAL A 56 1.646 8.017 -1.670 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.320 6.619 -2.239 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.951 8.597 -2.260 1.00 0.00 C ATOM 0 H VAL A 56 1.364 10.464 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 56 0.323 8.840 -3.053 1.00 0.00 H new ATOM 0 HB VAL A 56 1.775 7.905 -0.593 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.137 5.934 -2.011 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.399 6.249 -1.789 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.194 6.686 -3.320 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.780 7.923 -2.043 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.845 8.706 -3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.150 9.572 -1.815 1.00 0.00 H new ATOM 784 N GLY A 57 -1.692 7.967 -1.617 1.00 0.00 N ATOM 785 CA GLY A 57 -2.848 7.631 -0.827 1.00 0.00 C ATOM 786 C GLY A 57 -2.637 6.211 -0.454 1.00 0.00 C ATOM 787 O GLY A 57 -1.963 5.469 -1.169 1.00 0.00 O ATOM 0 H GLY A 57 -1.720 7.616 -2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.925 8.267 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.769 7.760 -1.395 1.00 0.00 H new ATOM 791 N ILE A 58 -3.186 5.799 0.699 1.00 0.00 N ATOM 792 CA ILE A 58 -2.900 4.519 1.269 1.00 0.00 C ATOM 793 C ILE A 58 -4.235 3.986 1.678 1.00 0.00 C ATOM 794 O ILE A 58 -5.247 4.433 1.137 1.00 0.00 O ATOM 795 CB ILE A 58 -1.899 4.599 2.407 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.298 5.579 3.531 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.520 4.962 1.806 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.343 5.469 4.722 1.00 0.00 C ATOM 0 H ILE A 58 -3.838 6.361 1.246 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.409 3.850 0.562 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.867 3.625 2.896 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.290 6.599 3.148 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.317 5.368 3.857 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.219 5.026 2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.220 4.193 1.094 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.587 5.923 1.296 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.648 6.170 5.499 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.371 4.454 5.118 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.329 5.704 4.398 1.00 0.00 H new ATOM 810 N ILE A 59 -4.297 2.998 2.614 1.00 0.00 N ATOM 811 CA ILE A 59 -5.563 2.477 3.068 1.00 0.00 C ATOM 812 C ILE A 59 -6.140 3.560 3.923 1.00 0.00 C ATOM 813 O ILE A 59 -5.454 4.123 4.773 1.00 0.00 O ATOM 814 CB ILE A 59 -5.568 1.194 3.903 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.409 0.213 3.626 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.938 0.515 3.682 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.285 -0.268 2.185 1.00 0.00 C ATOM 0 H ILE A 59 -3.480 2.568 3.048 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.111 2.200 2.168 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.409 1.478 4.943 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.473 0.694 3.912 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.531 -0.657 4.272 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.985 -0.407 4.261 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.733 1.187 4.005 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.064 0.286 2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.440 -0.952 2.101 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.200 -0.784 1.894 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.126 0.587 1.528 1.00 0.00 H new ATOM 829 N VAL A 60 -7.403 3.901 3.670 1.00 0.00 N ATOM 830 CA VAL A 60 -8.111 4.896 4.405 1.00 0.00 C ATOM 831 C VAL A 60 -9.224 4.078 4.988 1.00 0.00 C ATOM 832 O VAL A 60 -9.807 3.240 4.295 1.00 0.00 O ATOM 833 CB VAL A 60 -8.579 6.012 3.480 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.560 6.968 4.174 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.332 6.753 2.945 1.00 0.00 C ATOM 0 H VAL A 60 -7.956 3.472 2.928 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.538 5.426 5.166 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.134 5.581 2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.865 7.747 3.475 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.438 6.412 4.504 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.074 7.425 5.036 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.645 7.558 2.279 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.771 7.171 3.781 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.700 6.054 2.397 1.00 0.00 H new ATOM 845 N GLU A 61 -9.514 4.268 6.297 1.00 0.00 N ATOM 846 CA GLU A 61 -10.547 3.571 7.023 1.00 0.00 C ATOM 847 C GLU A 61 -10.272 2.080 6.955 1.00 0.00 C ATOM 848 O GLU A 61 -9.152 1.626 7.172 1.00 0.00 O ATOM 849 CB GLU A 61 -11.955 3.995 6.503 1.00 0.00 C ATOM 850 CG GLU A 61 -13.166 3.714 7.413 1.00 0.00 C ATOM 851 CD GLU A 61 -13.006 4.449 8.743 1.00 0.00 C ATOM 852 OE1 GLU A 61 -12.927 5.707 8.719 1.00 0.00 O ATOM 853 OE2 GLU A 61 -12.954 3.764 9.799 1.00 0.00 O ATOM 0 H GLU A 61 -9.006 4.937 6.875 1.00 0.00 H new ATOM 0 HA GLU A 61 -10.541 3.843 8.078 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.929 5.065 6.299 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -12.127 3.493 5.551 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -14.084 4.035 6.920 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -13.257 2.642 7.590 1.00 0.00 H new ATOM 860 N GLY A 62 -11.282 1.292 6.579 1.00 0.00 N ATOM 861 CA GLY A 62 -11.134 -0.090 6.226 1.00 0.00 C ATOM 862 C GLY A 62 -12.360 -0.253 5.410 1.00 0.00 C ATOM 863 O GLY A 62 -13.244 -1.043 5.725 1.00 0.00 O ATOM 0 H GLY A 62 -12.245 1.623 6.515 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.223 -0.285 5.661 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -11.116 -0.747 7.095 1.00 0.00 H new ATOM 867 N GLU A 63 -12.480 0.613 4.382 1.00 0.00 N ATOM 868 CA GLU A 63 -13.720 0.790 3.672 1.00 0.00 C ATOM 869 C GLU A 63 -13.658 -0.030 2.415 1.00 0.00 C ATOM 870 O GLU A 63 -13.815 -1.248 2.447 1.00 0.00 O ATOM 871 CB GLU A 63 -14.036 2.285 3.388 1.00 0.00 C ATOM 872 CG GLU A 63 -15.468 2.552 2.872 1.00 0.00 C ATOM 873 CD GLU A 63 -15.668 4.029 2.524 1.00 0.00 C ATOM 874 OE1 GLU A 63 -14.713 4.832 2.696 1.00 0.00 O ATOM 875 OE2 GLU A 63 -16.792 4.368 2.067 1.00 0.00 O ATOM 0 H GLU A 63 -11.715 1.195 4.039 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.546 0.444 4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.881 2.856 4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.323 2.661 2.654 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.659 1.940 1.991 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.192 2.254 3.631 1.00 0.00 H new ATOM 882 N LYS A 64 -13.444 0.612 1.258 1.00 0.00 N ATOM 883 CA LYS A 64 -13.678 0.009 -0.013 1.00 0.00 C ATOM 884 C LYS A 64 -12.746 0.825 -0.840 1.00 0.00 C ATOM 885 O LYS A 64 -12.182 1.804 -0.345 1.00 0.00 O ATOM 886 CB LYS A 64 -15.161 0.156 -0.468 1.00 0.00 C ATOM 887 CG LYS A 64 -15.580 -0.499 -1.802 1.00 0.00 C ATOM 888 CD LYS A 64 -15.288 -2.007 -1.894 1.00 0.00 C ATOM 889 CE LYS A 64 -15.775 -2.646 -3.205 1.00 0.00 C ATOM 890 NZ LYS A 64 -15.107 -2.051 -4.388 1.00 0.00 N ATOM 0 H LYS A 64 -13.101 1.571 1.203 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.514 -1.068 -0.057 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.794 -0.255 0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.386 1.221 -0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -16.648 -0.339 -1.951 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.065 0.008 -2.618 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -14.214 -2.168 -1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.763 -2.513 -1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.583 -3.719 -3.180 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.854 -2.517 -3.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -15.397 -2.564 -5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -15.379 -1.051 -4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -14.075 -2.121 -4.276 1.00 0.00 H new ATOM 904 N CYS A 65 -12.536 0.413 -2.100 1.00 0.00 N ATOM 905 CA CYS A 65 -11.628 1.030 -3.017 1.00 0.00 C ATOM 906 C CYS A 65 -12.448 1.964 -3.849 1.00 0.00 C ATOM 907 O CYS A 65 -13.625 1.702 -4.088 1.00 0.00 O ATOM 908 CB CYS A 65 -10.962 -0.024 -3.942 1.00 0.00 C ATOM 909 SG CYS A 65 -9.768 0.652 -5.145 1.00 0.00 S ATOM 0 H CYS A 65 -13.022 -0.389 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.832 1.543 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.452 -0.760 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.744 -0.553 -4.487 1.00 0.00 H new ATOM 914 N HIS A 66 -11.833 3.058 -4.326 1.00 0.00 N ATOM 915 CA HIS A 66 -12.423 3.905 -5.315 1.00 0.00 C ATOM 916 C HIS A 66 -11.190 4.480 -5.912 1.00 0.00 C ATOM 917 O HIS A 66 -10.169 4.543 -5.222 1.00 0.00 O ATOM 918 CB HIS A 66 -13.348 5.020 -4.764 1.00 0.00 C ATOM 919 CG HIS A 66 -12.796 5.817 -3.611 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.511 7.152 -3.709 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.549 5.450 -2.332 1.00 0.00 C ATOM 922 CE1 HIS A 66 -12.096 7.580 -2.526 1.00 0.00 C ATOM 923 NE2 HIS A 66 -12.110 6.566 -1.671 1.00 0.00 N ATOM 0 H HIS A 66 -10.908 3.361 -4.020 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.095 3.370 -5.986 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.582 5.707 -5.577 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.288 4.565 -4.450 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -12.674 4.463 -1.912 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.795 8.591 -2.295 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -11.840 6.610 -0.688 1.00 0.00 H new ATOM 932 N SER A 67 -11.235 4.892 -7.189 1.00 0.00 N ATOM 933 CA SER A 67 -10.126 5.459 -7.874 1.00 0.00 C ATOM 934 C SER A 67 -10.960 6.299 -8.842 1.00 0.00 C ATOM 935 O SER A 67 -12.164 6.013 -8.953 1.00 0.00 O ATOM 936 CB SER A 67 -9.267 4.445 -8.676 1.00 0.00 C ATOM 937 OG SER A 67 -8.767 3.407 -7.838 1.00 0.00 O ATOM 0 H SER A 67 -12.076 4.827 -7.763 1.00 0.00 H new ATOM 0 HA SER A 67 -9.386 5.941 -7.234 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.867 4.011 -9.476 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.434 4.966 -9.149 1.00 0.00 H new ATOM 0 HG SER A 67 -8.109 3.779 -7.214 1.00 0.00 H new HETATM 943 N NH2 A 68 -10.347 7.309 -9.510 1.00 0.00 N TER 946 NH2 A 68