USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 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 Set 1.1: A 12 LYS NZ :NH3+ 138:sc= 0.302 (180deg=-0.479) USER MOD Set 1.2: A 33 ASN : amide:sc= -4.39 K(o=-4.1,f=-11!) USER MOD Set 2.1: A 11 THR OG1 : rot 180:sc= -0.0156 USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 69:sc= 0.0642 USER MOD Single : A 6 ASN : amide:sc= -4.59! K(o=-4.6!,f=-3) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.241) USER MOD Single : A 18 SER OG : rot 88:sc= 0.423 USER MOD Single : A 22 THR OG1 : rot 105:sc= 0.4 USER MOD Single : A 29 SER OG : rot -97:sc= 0.568 USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= 0.384 (180deg=0.31) USER MOD Single : A 40 ASN : amide:sc= -4.12! C(o=-4.1!,f=-4.2!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 10.340 5.733 -13.744 1.00 0.00 N ATOM 16 CA ARG A 2 10.759 5.136 -12.439 1.00 0.00 C ATOM 17 C ARG A 2 9.521 4.529 -11.764 1.00 0.00 C ATOM 18 O ARG A 2 8.527 5.204 -11.578 1.00 0.00 O ATOM 19 CB ARG A 2 11.361 6.239 -11.541 1.00 0.00 C ATOM 20 CG ARG A 2 12.809 6.545 -11.985 1.00 0.00 C ATOM 21 CD ARG A 2 13.430 7.599 -11.053 1.00 0.00 C ATOM 22 NE ARG A 2 12.875 8.936 -11.417 1.00 0.00 N ATOM 23 CZ ARG A 2 13.574 10.015 -11.191 1.00 0.00 C ATOM 24 NH1 ARG A 2 13.600 10.513 -9.985 1.00 0.00 N ATOM 25 NH2 ARG A 2 14.226 10.561 -12.180 1.00 0.00 N ATOM 0 HA ARG A 2 11.510 4.362 -12.599 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.754 7.142 -11.602 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.351 5.918 -10.499 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.405 5.633 -11.965 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.815 6.907 -13.013 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.204 7.365 -10.013 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.516 7.600 -11.151 1.00 0.00 H new ATOM 0 HE ARG A 2 11.950 9.006 -11.842 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.079 10.060 -9.235 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.142 11.356 -9.793 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.184 10.145 -13.110 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.778 11.404 -12.023 1.00 0.00 H new ATOM 39 N ILE A 3 9.625 3.268 -11.422 1.00 0.00 N ATOM 40 CA ILE A 3 8.497 2.548 -10.754 1.00 0.00 C ATOM 41 C ILE A 3 8.148 3.218 -9.414 1.00 0.00 C ATOM 42 O ILE A 3 9.000 3.399 -8.565 1.00 0.00 O ATOM 43 CB ILE A 3 8.923 1.052 -10.547 1.00 0.00 C ATOM 44 CG1 ILE A 3 7.858 0.271 -9.722 1.00 0.00 C ATOM 45 CG2 ILE A 3 10.292 0.945 -9.832 1.00 0.00 C ATOM 46 CD1 ILE A 3 6.509 0.287 -10.462 1.00 0.00 C ATOM 0 H ILE A 3 10.457 2.699 -11.580 1.00 0.00 H new ATOM 0 HA ILE A 3 7.603 2.589 -11.377 1.00 0.00 H new ATOM 0 HB ILE A 3 9.005 0.610 -11.540 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.186 -0.757 -9.568 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.747 0.721 -8.736 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.555 -0.105 -9.705 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.055 1.441 -10.432 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.231 1.424 -8.855 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.768 -0.261 -9.880 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.178 1.317 -10.593 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.624 -0.184 -11.438 1.00 0.00 H new ATOM 58 N CYS A 4 6.893 3.569 -9.279 1.00 0.00 N ATOM 59 CA CYS A 4 6.399 4.227 -8.041 1.00 0.00 C ATOM 60 C CYS A 4 5.153 3.566 -7.442 1.00 0.00 C ATOM 61 O CYS A 4 4.185 4.217 -7.093 1.00 0.00 O ATOM 62 CB CYS A 4 6.162 5.708 -8.404 1.00 0.00 C ATOM 63 SG CYS A 4 7.595 6.759 -8.082 1.00 0.00 S ATOM 0 H CYS A 4 6.179 3.422 -9.993 1.00 0.00 H new ATOM 0 HA CYS A 4 7.141 4.127 -7.249 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.898 5.779 -9.459 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.310 6.082 -7.836 1.00 0.00 H new ATOM 68 N THR A 5 5.223 2.263 -7.337 1.00 0.00 N ATOM 69 CA THR A 5 4.075 1.495 -6.758 1.00 0.00 C ATOM 70 C THR A 5 4.186 1.681 -5.248 1.00 0.00 C ATOM 71 O THR A 5 5.282 1.725 -4.731 1.00 0.00 O ATOM 72 CB THR A 5 4.175 -0.013 -7.089 1.00 0.00 C ATOM 73 OG1 THR A 5 5.508 -0.290 -7.509 1.00 0.00 O ATOM 74 CG2 THR A 5 3.304 -0.335 -8.309 1.00 0.00 C ATOM 0 H THR A 5 6.022 1.698 -7.626 1.00 0.00 H new ATOM 0 HA THR A 5 3.129 1.851 -7.166 1.00 0.00 H new ATOM 0 HB THR A 5 3.872 -0.584 -6.211 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.118 -0.193 -6.748 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.378 -1.398 -8.538 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.266 -0.082 -8.092 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.648 0.245 -9.165 1.00 0.00 H new ATOM 82 N ASN A 6 3.071 1.781 -4.574 1.00 0.00 N ATOM 83 CA ASN A 6 3.135 1.973 -3.088 1.00 0.00 C ATOM 84 C ASN A 6 1.934 1.393 -2.352 1.00 0.00 C ATOM 85 O ASN A 6 1.003 0.871 -2.932 1.00 0.00 O ATOM 86 CB ASN A 6 3.229 3.480 -2.783 1.00 0.00 C ATOM 87 CG ASN A 6 4.057 3.743 -1.530 1.00 0.00 C ATOM 88 OD1 ASN A 6 5.263 3.587 -1.510 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.434 4.148 -0.463 1.00 0.00 N ATOM 0 H ASN A 6 2.134 1.740 -4.975 1.00 0.00 H new ATOM 0 HA ASN A 6 4.015 1.436 -2.734 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.676 3.997 -3.632 1.00 0.00 H new ATOM 0 HB3 ASN A 6 2.227 3.889 -2.652 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.957 4.335 0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.423 4.278 -0.482 1.00 0.00 H new ATOM 96 N CYS A 7 2.030 1.537 -1.059 1.00 0.00 N ATOM 97 CA CYS A 7 0.968 1.044 -0.137 1.00 0.00 C ATOM 98 C CYS A 7 0.008 2.196 0.161 1.00 0.00 C ATOM 99 O CYS A 7 -1.197 2.024 0.134 1.00 0.00 O ATOM 100 CB CYS A 7 1.621 0.540 1.159 1.00 0.00 C ATOM 101 SG CYS A 7 0.479 -0.287 2.290 1.00 0.00 S ATOM 0 H CYS A 7 2.818 1.986 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 7 0.415 0.223 -0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.425 -0.150 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.078 1.385 1.675 1.00 0.00 H new ATOM 106 N CYS A 8 0.590 3.340 0.436 1.00 0.00 N ATOM 107 CA CYS A 8 -0.207 4.568 0.748 1.00 0.00 C ATOM 108 C CYS A 8 -1.083 4.881 -0.465 1.00 0.00 C ATOM 109 O CYS A 8 -2.291 4.972 -0.364 1.00 0.00 O ATOM 110 CB CYS A 8 0.730 5.742 0.998 1.00 0.00 C ATOM 111 SG CYS A 8 -0.057 7.352 1.244 1.00 0.00 S ATOM 0 H CYS A 8 1.601 3.475 0.457 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.817 4.403 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.334 5.518 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.414 5.820 0.153 1.00 0.00 H new ATOM 116 N ALA A 9 -0.403 5.032 -1.574 1.00 0.00 N ATOM 117 CA ALA A 9 -1.073 5.339 -2.873 1.00 0.00 C ATOM 118 C ALA A 9 -1.445 4.014 -3.567 1.00 0.00 C ATOM 119 O ALA A 9 -1.293 3.848 -4.763 1.00 0.00 O ATOM 120 CB ALA A 9 -0.094 6.167 -3.724 1.00 0.00 C ATOM 0 H ALA A 9 0.612 4.953 -1.633 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.989 5.912 -2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.557 6.407 -4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.154 7.090 -3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.816 5.592 -3.895 1.00 0.00 H new ATOM 126 N GLY A 10 -1.929 3.090 -2.772 1.00 0.00 N ATOM 127 CA GLY A 10 -2.335 1.755 -3.298 1.00 0.00 C ATOM 128 C GLY A 10 -3.710 1.813 -3.982 1.00 0.00 C ATOM 129 O GLY A 10 -4.135 2.857 -4.436 1.00 0.00 O ATOM 0 H GLY A 10 -2.060 3.209 -1.768 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.589 1.401 -4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.364 1.034 -2.481 1.00 0.00 H new ATOM 133 N THR A 11 -4.366 0.682 -4.034 1.00 0.00 N ATOM 134 CA THR A 11 -5.718 0.595 -4.672 1.00 0.00 C ATOM 135 C THR A 11 -6.633 -0.338 -3.870 1.00 0.00 C ATOM 136 O THR A 11 -6.593 -1.537 -4.043 1.00 0.00 O ATOM 137 CB THR A 11 -5.540 0.076 -6.120 1.00 0.00 C ATOM 138 OG1 THR A 11 -4.739 1.064 -6.751 1.00 0.00 O ATOM 139 CG2 THR A 11 -6.871 0.115 -6.901 1.00 0.00 C ATOM 0 H THR A 11 -4.018 -0.199 -3.656 1.00 0.00 H new ATOM 0 HA THR A 11 -6.186 1.579 -4.688 1.00 0.00 H new ATOM 0 HB THR A 11 -5.143 -0.939 -6.105 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.576 0.807 -7.683 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.710 -0.256 -7.913 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.607 -0.512 -6.398 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.237 1.141 -6.945 1.00 0.00 H new ATOM 147 N LYS A 12 -7.421 0.268 -3.016 1.00 0.00 N ATOM 148 CA LYS A 12 -8.407 -0.437 -2.121 1.00 0.00 C ATOM 149 C LYS A 12 -8.920 -1.799 -2.639 1.00 0.00 C ATOM 150 O LYS A 12 -9.885 -1.864 -3.375 1.00 0.00 O ATOM 151 CB LYS A 12 -9.604 0.518 -1.889 1.00 0.00 C ATOM 152 CG LYS A 12 -9.222 1.594 -0.845 1.00 0.00 C ATOM 153 CD LYS A 12 -9.495 1.101 0.606 1.00 0.00 C ATOM 154 CE LYS A 12 -10.389 2.115 1.358 1.00 0.00 C ATOM 155 NZ LYS A 12 -9.616 3.341 1.715 1.00 0.00 N ATOM 0 H LYS A 12 -7.423 1.281 -2.894 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.875 -0.677 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.889 0.994 -2.828 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.470 -0.047 -1.543 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.168 1.848 -0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.790 2.505 -1.034 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.981 0.126 0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.552 0.973 1.137 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.242 2.386 0.736 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.787 1.655 2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.200 4.183 1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.354 3.305 2.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.755 3.390 1.134 1.00 0.00 H new ATOM 169 N GLY A 13 -8.236 -2.841 -2.227 1.00 0.00 N ATOM 170 CA GLY A 13 -8.612 -4.235 -2.639 1.00 0.00 C ATOM 171 C GLY A 13 -7.484 -5.037 -3.304 1.00 0.00 C ATOM 172 O GLY A 13 -7.401 -6.234 -3.109 1.00 0.00 O ATOM 0 H GLY A 13 -7.422 -2.785 -1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.955 -4.779 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.455 -4.180 -3.328 1.00 0.00 H new ATOM 176 N CYS A 14 -6.646 -4.373 -4.063 1.00 0.00 N ATOM 177 CA CYS A 14 -5.521 -5.075 -4.753 1.00 0.00 C ATOM 178 C CYS A 14 -4.358 -5.185 -3.774 1.00 0.00 C ATOM 179 O CYS A 14 -3.859 -4.188 -3.294 1.00 0.00 O ATOM 180 CB CYS A 14 -5.102 -4.271 -5.988 1.00 0.00 C ATOM 181 SG CYS A 14 -6.275 -4.188 -7.365 1.00 0.00 S ATOM 0 H CYS A 14 -6.694 -3.369 -4.234 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.827 -6.070 -5.074 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.885 -3.252 -5.669 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.170 -4.693 -6.364 1.00 0.00 H new ATOM 186 N LYS A 15 -3.968 -6.405 -3.512 1.00 0.00 N ATOM 187 CA LYS A 15 -2.847 -6.668 -2.569 1.00 0.00 C ATOM 188 C LYS A 15 -1.504 -6.369 -3.229 1.00 0.00 C ATOM 189 O LYS A 15 -1.013 -7.160 -4.011 1.00 0.00 O ATOM 190 CB LYS A 15 -2.913 -8.149 -2.126 1.00 0.00 C ATOM 191 CG LYS A 15 -4.027 -8.351 -1.072 1.00 0.00 C ATOM 192 CD LYS A 15 -5.373 -8.695 -1.764 1.00 0.00 C ATOM 193 CE LYS A 15 -6.553 -8.412 -0.814 1.00 0.00 C ATOM 194 NZ LYS A 15 -6.308 -9.024 0.523 1.00 0.00 N ATOM 0 H LYS A 15 -4.387 -7.241 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.941 -6.017 -1.700 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.103 -8.785 -2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.952 -8.454 -1.711 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.748 -9.152 -0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.139 -7.446 -0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.482 -8.106 -2.675 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.379 -9.744 -2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.691 -7.336 -0.708 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.474 -8.811 -1.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.201 -9.064 1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.934 -9.987 0.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.618 -8.449 1.047 1.00 0.00 H new ATOM 208 N TYR A 16 -0.955 -5.226 -2.894 1.00 0.00 N ATOM 209 CA TYR A 16 0.363 -4.817 -3.467 1.00 0.00 C ATOM 210 C TYR A 16 1.348 -5.913 -3.065 1.00 0.00 C ATOM 211 O TYR A 16 1.521 -6.200 -1.900 1.00 0.00 O ATOM 212 CB TYR A 16 0.748 -3.443 -2.876 1.00 0.00 C ATOM 213 CG TYR A 16 0.182 -2.365 -3.816 1.00 0.00 C ATOM 214 CD1 TYR A 16 -1.183 -2.198 -3.943 1.00 0.00 C ATOM 215 CD2 TYR A 16 1.019 -1.556 -4.558 1.00 0.00 C ATOM 216 CE1 TYR A 16 -1.701 -1.245 -4.793 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.502 -0.601 -5.410 1.00 0.00 C ATOM 218 CZ TYR A 16 -0.862 -0.438 -5.534 1.00 0.00 C ATOM 219 OH TYR A 16 -1.379 0.517 -6.388 1.00 0.00 O ATOM 0 H TYR A 16 -1.367 -4.556 -2.244 1.00 0.00 H new ATOM 0 HA TYR A 16 0.350 -4.710 -4.552 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.340 -3.329 -1.871 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.831 -3.350 -2.793 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.853 -2.822 -3.369 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.089 -1.671 -4.471 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.771 -1.129 -4.880 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.171 0.023 -5.984 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.645 0.994 -6.828 1.00 0.00 H new ATOM 229 N PHE A 17 1.958 -6.492 -4.059 1.00 0.00 N ATOM 230 CA PHE A 17 2.938 -7.590 -3.849 1.00 0.00 C ATOM 231 C PHE A 17 4.207 -7.408 -4.687 1.00 0.00 C ATOM 232 O PHE A 17 4.209 -6.735 -5.700 1.00 0.00 O ATOM 233 CB PHE A 17 2.117 -8.862 -4.171 1.00 0.00 C ATOM 234 CG PHE A 17 2.914 -10.021 -4.767 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.401 -9.919 -6.055 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.144 -11.170 -4.043 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.106 -10.953 -6.610 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.852 -12.208 -4.598 1.00 0.00 C ATOM 239 CZ PHE A 17 4.335 -12.101 -5.887 1.00 0.00 C ATOM 0 H PHE A 17 1.813 -6.241 -5.037 1.00 0.00 H new ATOM 0 HA PHE A 17 3.345 -7.630 -2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.637 -9.206 -3.255 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.321 -8.594 -4.866 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.225 -9.020 -6.627 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.766 -11.255 -3.035 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.483 -10.867 -7.618 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.031 -13.107 -4.027 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.891 -12.916 -6.326 1.00 0.00 H new ATOM 249 N SER A 18 5.247 -8.047 -4.213 1.00 0.00 N ATOM 250 CA SER A 18 6.584 -7.999 -4.871 1.00 0.00 C ATOM 251 C SER A 18 6.877 -9.288 -5.653 1.00 0.00 C ATOM 252 O SER A 18 6.740 -10.383 -5.140 1.00 0.00 O ATOM 253 CB SER A 18 7.659 -7.791 -3.787 1.00 0.00 C ATOM 254 OG SER A 18 8.897 -8.047 -4.442 1.00 0.00 O ATOM 0 H SER A 18 5.220 -8.618 -3.368 1.00 0.00 H new ATOM 0 HA SER A 18 6.593 -7.174 -5.583 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.626 -6.777 -3.388 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.509 -8.469 -2.947 1.00 0.00 H new ATOM 0 HG SER A 18 9.229 -7.220 -4.849 1.00 0.00 H new ATOM 260 N ASP A 19 7.292 -9.066 -6.876 1.00 0.00 N ATOM 261 CA ASP A 19 7.646 -10.153 -7.846 1.00 0.00 C ATOM 262 C ASP A 19 8.533 -11.265 -7.274 1.00 0.00 C ATOM 263 O ASP A 19 8.571 -12.346 -7.831 1.00 0.00 O ATOM 264 CB ASP A 19 8.373 -9.528 -9.064 1.00 0.00 C ATOM 265 CG ASP A 19 9.426 -8.464 -8.651 1.00 0.00 C ATOM 266 OD1 ASP A 19 9.988 -8.583 -7.572 1.00 0.00 O ATOM 267 OD2 ASP A 19 9.613 -7.572 -9.462 1.00 0.00 O ATOM 0 H ASP A 19 7.405 -8.128 -7.260 1.00 0.00 H new ATOM 0 HA ASP A 19 6.701 -10.622 -8.119 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.864 -10.317 -9.633 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.638 -9.068 -9.725 1.00 0.00 H new ATOM 272 N ASP A 20 9.217 -10.981 -6.191 1.00 0.00 N ATOM 273 CA ASP A 20 10.109 -12.009 -5.565 1.00 0.00 C ATOM 274 C ASP A 20 9.323 -13.296 -5.253 1.00 0.00 C ATOM 275 O ASP A 20 9.873 -14.380 -5.238 1.00 0.00 O ATOM 276 CB ASP A 20 10.705 -11.411 -4.269 1.00 0.00 C ATOM 277 CG ASP A 20 9.673 -11.488 -3.125 1.00 0.00 C ATOM 278 OD1 ASP A 20 8.725 -10.726 -3.206 1.00 0.00 O ATOM 279 OD2 ASP A 20 9.891 -12.305 -2.247 1.00 0.00 O ATOM 0 H ASP A 20 9.196 -10.080 -5.713 1.00 0.00 H new ATOM 0 HA ASP A 20 10.909 -12.272 -6.257 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.608 -11.954 -3.991 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.995 -10.374 -4.438 1.00 0.00 H new ATOM 284 N GLY A 21 8.049 -13.100 -5.013 1.00 0.00 N ATOM 285 CA GLY A 21 7.118 -14.214 -4.690 1.00 0.00 C ATOM 286 C GLY A 21 6.584 -13.982 -3.279 1.00 0.00 C ATOM 287 O GLY A 21 6.292 -14.933 -2.580 1.00 0.00 O ATOM 0 H GLY A 21 7.607 -12.181 -5.030 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.298 -14.247 -5.408 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.634 -15.172 -4.750 1.00 0.00 H new ATOM 291 N THR A 22 6.470 -12.728 -2.900 1.00 0.00 N ATOM 292 CA THR A 22 5.960 -12.403 -1.535 1.00 0.00 C ATOM 293 C THR A 22 5.113 -11.124 -1.525 1.00 0.00 C ATOM 294 O THR A 22 5.392 -10.166 -2.217 1.00 0.00 O ATOM 295 CB THR A 22 7.159 -12.233 -0.606 1.00 0.00 C ATOM 296 OG1 THR A 22 7.825 -13.489 -0.617 1.00 0.00 O ATOM 297 CG2 THR A 22 6.743 -12.032 0.864 1.00 0.00 C ATOM 0 H THR A 22 6.708 -11.922 -3.478 1.00 0.00 H new ATOM 0 HA THR A 22 5.317 -13.217 -1.200 1.00 0.00 H new ATOM 0 HB THR A 22 7.742 -11.375 -0.941 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.641 -13.422 -1.156 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.634 -11.916 1.482 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.124 -11.138 0.948 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.176 -12.899 1.204 1.00 0.00 H new ATOM 305 N PHE A 23 4.087 -11.172 -0.717 1.00 0.00 N ATOM 306 CA PHE A 23 3.144 -10.029 -0.559 1.00 0.00 C ATOM 307 C PHE A 23 3.873 -8.880 0.161 1.00 0.00 C ATOM 308 O PHE A 23 4.757 -9.120 0.960 1.00 0.00 O ATOM 309 CB PHE A 23 1.957 -10.602 0.219 1.00 0.00 C ATOM 310 CG PHE A 23 1.112 -9.531 0.927 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.448 -9.097 2.197 1.00 0.00 C ATOM 312 CD2 PHE A 23 -0.002 -8.996 0.307 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.682 -8.146 2.837 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.768 -8.045 0.946 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.426 -7.620 2.210 1.00 0.00 C ATOM 0 H PHE A 23 3.858 -11.983 -0.143 1.00 0.00 H new ATOM 0 HA PHE A 23 2.787 -9.603 -1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.320 -11.161 -0.466 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.327 -11.310 0.961 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.317 -9.506 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.274 -9.326 -0.685 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.950 -7.814 3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.637 -7.633 0.455 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.026 -6.874 2.710 1.00 0.00 H new ATOM 325 N VAL A 24 3.476 -7.670 -0.144 1.00 0.00 N ATOM 326 CA VAL A 24 4.105 -6.460 0.476 1.00 0.00 C ATOM 327 C VAL A 24 3.112 -5.736 1.402 1.00 0.00 C ATOM 328 O VAL A 24 3.415 -5.476 2.550 1.00 0.00 O ATOM 329 CB VAL A 24 4.582 -5.556 -0.701 1.00 0.00 C ATOM 330 CG1 VAL A 24 5.078 -4.194 -0.199 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.737 -6.266 -1.446 1.00 0.00 C ATOM 0 H VAL A 24 2.729 -7.465 -0.808 1.00 0.00 H new ATOM 0 HA VAL A 24 4.951 -6.730 1.108 1.00 0.00 H new ATOM 0 HB VAL A 24 3.735 -5.389 -1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.403 -3.590 -1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.269 -3.682 0.323 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.915 -4.341 0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.077 -5.640 -2.271 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.564 -6.438 -0.757 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.386 -7.221 -1.836 1.00 0.00 H new ATOM 341 N CYS A 25 1.958 -5.438 0.863 1.00 0.00 N ATOM 342 CA CYS A 25 0.884 -4.732 1.633 1.00 0.00 C ATOM 343 C CYS A 25 -0.440 -4.772 0.867 1.00 0.00 C ATOM 344 O CYS A 25 -0.514 -5.271 -0.239 1.00 0.00 O ATOM 345 CB CYS A 25 1.257 -3.261 1.863 1.00 0.00 C ATOM 346 SG CYS A 25 0.080 -2.001 1.303 1.00 0.00 S ATOM 0 H CYS A 25 1.707 -5.659 -0.101 1.00 0.00 H new ATOM 0 HA CYS A 25 0.779 -5.242 2.590 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.419 -3.118 2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.210 -3.074 1.368 1.00 0.00 H new ATOM 351 N GLU A 26 -1.446 -4.231 1.503 1.00 0.00 N ATOM 352 CA GLU A 26 -2.810 -4.178 0.893 1.00 0.00 C ATOM 353 C GLU A 26 -2.983 -2.767 0.329 1.00 0.00 C ATOM 354 O GLU A 26 -2.849 -1.807 1.064 1.00 0.00 O ATOM 355 CB GLU A 26 -3.905 -4.422 1.960 1.00 0.00 C ATOM 356 CG GLU A 26 -5.113 -5.200 1.363 1.00 0.00 C ATOM 357 CD GLU A 26 -5.590 -4.573 0.030 1.00 0.00 C ATOM 358 OE1 GLU A 26 -6.192 -3.515 0.090 1.00 0.00 O ATOM 359 OE2 GLU A 26 -5.326 -5.189 -0.988 1.00 0.00 O ATOM 0 H GLU A 26 -1.380 -3.817 2.433 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.907 -4.946 0.126 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.484 -4.984 2.794 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.246 -3.467 2.359 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.831 -6.240 1.197 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.935 -5.203 2.079 1.00 0.00 H new ATOM 366 N GLY A 27 -3.270 -2.674 -0.946 1.00 0.00 N ATOM 367 CA GLY A 27 -3.461 -1.334 -1.577 1.00 0.00 C ATOM 368 C GLY A 27 -4.617 -0.659 -0.834 1.00 0.00 C ATOM 369 O GLY A 27 -5.755 -1.009 -1.060 1.00 0.00 O ATOM 0 H GLY A 27 -3.380 -3.469 -1.576 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.552 -0.738 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.689 -1.435 -2.638 1.00 0.00 H new ATOM 373 N GLU A 28 -4.281 0.270 0.028 1.00 0.00 N ATOM 374 CA GLU A 28 -5.304 1.013 0.838 1.00 0.00 C ATOM 375 C GLU A 28 -5.827 2.361 0.290 1.00 0.00 C ATOM 376 O GLU A 28 -6.764 2.892 0.853 1.00 0.00 O ATOM 377 CB GLU A 28 -4.699 1.240 2.243 1.00 0.00 C ATOM 378 CG GLU A 28 -5.801 1.171 3.326 1.00 0.00 C ATOM 379 CD GLU A 28 -5.290 1.859 4.604 1.00 0.00 C ATOM 380 OE1 GLU A 28 -5.494 3.060 4.699 1.00 0.00 O ATOM 381 OE2 GLU A 28 -4.722 1.146 5.416 1.00 0.00 O ATOM 0 H GLU A 28 -3.318 0.552 0.210 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.191 0.380 0.820 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.937 0.487 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.205 2.211 2.280 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.708 1.660 2.972 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.059 0.133 3.535 1.00 0.00 H new ATOM 388 N SER A 29 -5.262 2.900 -0.764 1.00 0.00 N ATOM 389 CA SER A 29 -5.789 4.215 -1.269 1.00 0.00 C ATOM 390 C SER A 29 -7.063 4.004 -2.091 1.00 0.00 C ATOM 391 O SER A 29 -7.096 3.149 -2.953 1.00 0.00 O ATOM 392 CB SER A 29 -4.665 4.899 -2.118 1.00 0.00 C ATOM 393 OG SER A 29 -5.207 5.286 -3.375 1.00 0.00 O ATOM 0 H SER A 29 -4.481 2.503 -1.286 1.00 0.00 H new ATOM 0 HA SER A 29 -6.054 4.862 -0.433 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.273 5.770 -1.592 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.831 4.212 -2.263 1.00 0.00 H new ATOM 0 HG SER A 29 -5.000 4.602 -4.045 1.00 0.00 H new ATOM 399 N ASP A 30 -8.070 4.783 -1.792 1.00 0.00 N ATOM 400 CA ASP A 30 -9.365 4.673 -2.526 1.00 0.00 C ATOM 401 C ASP A 30 -9.356 5.745 -3.634 1.00 0.00 C ATOM 402 O ASP A 30 -8.986 6.869 -3.352 1.00 0.00 O ATOM 403 CB ASP A 30 -10.527 4.933 -1.557 1.00 0.00 C ATOM 404 CG ASP A 30 -11.828 4.392 -2.162 1.00 0.00 C ATOM 405 OD1 ASP A 30 -12.337 5.101 -3.014 1.00 0.00 O ATOM 406 OD2 ASP A 30 -12.231 3.317 -1.747 1.00 0.00 O ATOM 0 H ASP A 30 -8.050 5.497 -1.064 1.00 0.00 H new ATOM 0 HA ASP A 30 -9.489 3.678 -2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.331 4.451 -0.599 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.620 6.001 -1.363 1.00 0.00 H new ATOM 411 N PRO A 31 -9.752 5.399 -4.843 1.00 0.00 N ATOM 412 CA PRO A 31 -9.834 6.382 -5.959 1.00 0.00 C ATOM 413 C PRO A 31 -10.614 7.652 -5.576 1.00 0.00 C ATOM 414 O PRO A 31 -10.374 8.711 -6.122 1.00 0.00 O ATOM 415 CB PRO A 31 -10.490 5.633 -7.129 1.00 0.00 C ATOM 416 CG PRO A 31 -10.655 4.149 -6.693 1.00 0.00 C ATOM 417 CD PRO A 31 -10.154 4.021 -5.242 1.00 0.00 C ATOM 0 HA PRO A 31 -8.842 6.746 -6.226 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -11.458 6.072 -7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.873 5.704 -8.025 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -11.699 3.845 -6.764 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -10.086 3.493 -7.352 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -10.936 3.634 -4.588 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -9.313 3.331 -5.176 1.00 0.00 H new ATOM 425 N ARG A 32 -11.523 7.498 -4.646 1.00 0.00 N ATOM 426 CA ARG A 32 -12.355 8.643 -4.177 1.00 0.00 C ATOM 427 C ARG A 32 -11.676 9.456 -3.064 1.00 0.00 C ATOM 428 O ARG A 32 -11.859 10.658 -3.019 1.00 0.00 O ATOM 429 CB ARG A 32 -13.708 8.096 -3.667 1.00 0.00 C ATOM 430 CG ARG A 32 -14.388 7.200 -4.739 1.00 0.00 C ATOM 431 CD ARG A 32 -14.576 7.976 -6.063 1.00 0.00 C ATOM 432 NE ARG A 32 -15.754 7.407 -6.782 1.00 0.00 N ATOM 433 CZ ARG A 32 -16.820 8.140 -6.964 1.00 0.00 C ATOM 434 NH1 ARG A 32 -17.613 8.362 -5.953 1.00 0.00 N ATOM 435 NH2 ARG A 32 -17.056 8.625 -8.152 1.00 0.00 N ATOM 0 H ARG A 32 -11.725 6.611 -4.186 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.497 9.319 -5.020 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.551 7.521 -2.754 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.366 8.926 -3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.781 6.312 -4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -15.356 6.857 -4.372 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.731 9.036 -5.862 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.681 7.896 -6.680 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.727 6.449 -7.130 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -17.397 7.966 -5.038 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -18.450 8.932 -6.077 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.413 8.430 -8.920 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -17.883 9.199 -8.313 1.00 0.00 H new ATOM 449 N ASN A 33 -10.919 8.812 -2.203 1.00 0.00 N ATOM 450 CA ASN A 33 -10.244 9.573 -1.103 1.00 0.00 C ATOM 451 C ASN A 33 -8.840 10.073 -1.527 1.00 0.00 C ATOM 452 O ASN A 33 -8.216 9.474 -2.382 1.00 0.00 O ATOM 453 CB ASN A 33 -10.151 8.652 0.160 1.00 0.00 C ATOM 454 CG ASN A 33 -9.195 7.456 0.020 1.00 0.00 C ATOM 455 OD1 ASN A 33 -8.269 7.444 -0.764 1.00 0.00 O ATOM 456 ND2 ASN A 33 -9.392 6.416 0.783 1.00 0.00 N ATOM 0 H ASN A 33 -10.742 7.808 -2.214 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.834 10.460 -0.872 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.832 9.256 1.009 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -11.148 8.277 0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.772 5.609 0.715 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.166 6.410 1.447 1.00 0.00 H new ATOM 463 N PRO A 34 -8.384 11.157 -0.933 1.00 0.00 N ATOM 464 CA PRO A 34 -7.007 11.683 -1.146 1.00 0.00 C ATOM 465 C PRO A 34 -5.936 10.926 -0.321 1.00 0.00 C ATOM 466 O PRO A 34 -5.156 11.538 0.385 1.00 0.00 O ATOM 467 CB PRO A 34 -7.113 13.168 -0.773 1.00 0.00 C ATOM 468 CG PRO A 34 -8.307 13.261 0.222 1.00 0.00 C ATOM 469 CD PRO A 34 -9.175 12.001 0.002 1.00 0.00 C ATOM 0 HA PRO A 34 -6.669 11.542 -2.173 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -6.191 13.524 -0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -7.288 13.783 -1.656 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.949 13.309 1.251 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.888 14.166 0.044 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -9.364 11.481 0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -10.146 12.258 -0.421 1.00 0.00 H new ATOM 477 N LYS A 35 -5.918 9.618 -0.424 1.00 0.00 N ATOM 478 CA LYS A 35 -4.907 8.818 0.344 1.00 0.00 C ATOM 479 C LYS A 35 -3.519 8.972 -0.304 1.00 0.00 C ATOM 480 O LYS A 35 -3.176 8.265 -1.233 1.00 0.00 O ATOM 481 CB LYS A 35 -5.331 7.331 0.344 1.00 0.00 C ATOM 482 CG LYS A 35 -6.328 7.053 1.490 1.00 0.00 C ATOM 483 CD LYS A 35 -5.570 6.718 2.790 1.00 0.00 C ATOM 484 CE LYS A 35 -6.578 6.647 3.948 1.00 0.00 C ATOM 485 NZ LYS A 35 -5.915 6.096 5.162 1.00 0.00 N ATOM 0 H LYS A 35 -6.555 9.071 -1.003 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.856 9.180 1.371 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.787 7.077 -0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.452 6.696 0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.965 7.924 1.646 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.982 6.224 1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.046 5.768 2.687 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.815 7.478 2.993 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.974 7.640 4.158 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.424 6.019 3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.531 6.237 5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.739 5.079 5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.011 6.586 5.317 1.00 0.00 H new ATOM 499 N ALA A 36 -2.768 9.908 0.223 1.00 0.00 N ATOM 500 CA ALA A 36 -1.389 10.189 -0.289 1.00 0.00 C ATOM 501 C ALA A 36 -0.416 10.436 0.874 1.00 0.00 C ATOM 502 O ALA A 36 -0.814 10.824 1.956 1.00 0.00 O ATOM 503 CB ALA A 36 -1.442 11.425 -1.197 1.00 0.00 C ATOM 0 H ALA A 36 -3.058 10.500 1.001 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.032 9.326 -0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.443 11.641 -1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.115 11.234 -2.033 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.806 12.280 -0.627 1.00 0.00 H new ATOM 509 N CYS A 37 0.837 10.193 0.590 1.00 0.00 N ATOM 510 CA CYS A 37 1.942 10.370 1.587 1.00 0.00 C ATOM 511 C CYS A 37 3.195 10.867 0.832 1.00 0.00 C ATOM 512 O CYS A 37 3.267 10.703 -0.372 1.00 0.00 O ATOM 513 CB CYS A 37 2.218 9.010 2.260 1.00 0.00 C ATOM 514 SG CYS A 37 0.795 8.102 2.913 1.00 0.00 S ATOM 0 H CYS A 37 1.153 9.868 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 37 1.672 11.095 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.722 8.371 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.918 9.175 3.079 1.00 0.00 H new ATOM 519 N PRO A 38 4.147 11.456 1.526 1.00 0.00 N ATOM 520 CA PRO A 38 5.420 11.902 0.894 1.00 0.00 C ATOM 521 C PRO A 38 6.204 10.753 0.228 1.00 0.00 C ATOM 522 O PRO A 38 7.126 11.003 -0.523 1.00 0.00 O ATOM 523 CB PRO A 38 6.234 12.570 2.013 1.00 0.00 C ATOM 524 CG PRO A 38 5.398 12.465 3.320 1.00 0.00 C ATOM 525 CD PRO A 38 4.076 11.747 2.986 1.00 0.00 C ATOM 0 HA PRO A 38 5.212 12.593 0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.199 12.077 2.133 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.437 13.613 1.770 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.949 11.913 4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.200 13.457 3.726 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.969 10.830 3.565 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.217 12.375 3.221 1.00 0.00 H new ATOM 533 N ARG A 39 5.808 9.539 0.525 1.00 0.00 N ATOM 534 CA ARG A 39 6.481 8.332 -0.050 1.00 0.00 C ATOM 535 C ARG A 39 5.468 7.416 -0.758 1.00 0.00 C ATOM 536 O ARG A 39 5.086 6.376 -0.257 1.00 0.00 O ATOM 537 CB ARG A 39 7.202 7.577 1.107 1.00 0.00 C ATOM 538 CG ARG A 39 6.289 7.444 2.360 1.00 0.00 C ATOM 539 CD ARG A 39 6.544 8.615 3.336 1.00 0.00 C ATOM 540 NE ARG A 39 5.978 8.251 4.669 1.00 0.00 N ATOM 541 CZ ARG A 39 6.735 7.662 5.556 1.00 0.00 C ATOM 542 NH1 ARG A 39 6.918 6.373 5.475 1.00 0.00 N ATOM 543 NH2 ARG A 39 7.283 8.382 6.496 1.00 0.00 N ATOM 0 H ARG A 39 5.032 9.330 1.153 1.00 0.00 H new ATOM 0 HA ARG A 39 7.208 8.640 -0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 39 7.499 6.585 0.766 1.00 0.00 H new ATOM 0 HB3 ARG A 39 8.115 8.108 1.376 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.242 7.436 2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.483 6.495 2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.613 8.813 3.419 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.079 9.527 2.963 1.00 0.00 H new ATOM 0 HE ARG A 39 5.004 8.461 4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.473 5.841 4.727 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.506 5.897 6.159 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.117 9.388 6.530 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.877 7.939 7.197 1.00 0.00 H new ATOM 557 N ASN A 40 5.065 7.854 -1.924 1.00 0.00 N ATOM 558 CA ASN A 40 4.081 7.085 -2.754 1.00 0.00 C ATOM 559 C ASN A 40 4.837 6.406 -3.907 1.00 0.00 C ATOM 560 O ASN A 40 4.394 6.383 -5.041 1.00 0.00 O ATOM 561 CB ASN A 40 3.019 8.076 -3.282 1.00 0.00 C ATOM 562 CG ASN A 40 2.108 8.571 -2.142 1.00 0.00 C ATOM 563 OD1 ASN A 40 1.286 9.443 -2.337 1.00 0.00 O ATOM 564 ND2 ASN A 40 2.206 8.057 -0.945 1.00 0.00 N ATOM 0 H ASN A 40 5.381 8.728 -2.345 1.00 0.00 H new ATOM 0 HA ASN A 40 3.581 6.312 -2.170 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.513 8.926 -3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.416 7.592 -4.050 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.599 8.389 -0.196 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.890 7.323 -0.759 1.00 0.00 H new ATOM 571 N CYS A 41 5.975 5.866 -3.553 1.00 0.00 N ATOM 572 CA CYS A 41 6.849 5.161 -4.538 1.00 0.00 C ATOM 573 C CYS A 41 7.584 4.020 -3.830 1.00 0.00 C ATOM 574 O CYS A 41 8.108 4.199 -2.747 1.00 0.00 O ATOM 575 CB CYS A 41 7.854 6.178 -5.121 1.00 0.00 C ATOM 576 SG CYS A 41 7.160 7.433 -6.228 1.00 0.00 S ATOM 0 H CYS A 41 6.343 5.885 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 41 6.254 4.741 -5.349 1.00 0.00 H new ATOM 0 HB2 CYS A 41 8.349 6.686 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 41 8.623 5.629 -5.664 1.00 0.00 H new ATOM 581 N ASP A 42 7.598 2.875 -4.467 1.00 0.00 N ATOM 582 CA ASP A 42 8.282 1.682 -3.886 1.00 0.00 C ATOM 583 C ASP A 42 8.613 0.659 -5.000 1.00 0.00 C ATOM 584 O ASP A 42 7.753 -0.103 -5.403 1.00 0.00 O ATOM 585 CB ASP A 42 7.357 1.018 -2.817 1.00 0.00 C ATOM 586 CG ASP A 42 8.232 0.348 -1.739 1.00 0.00 C ATOM 587 OD1 ASP A 42 9.111 -0.393 -2.148 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.974 0.611 -0.576 1.00 0.00 O ATOM 0 H ASP A 42 7.160 2.716 -5.374 1.00 0.00 H new ATOM 0 HA ASP A 42 9.212 2.001 -3.415 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.709 1.768 -2.363 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.709 0.279 -3.288 1.00 0.00 H new ATOM 593 N PRO A 43 9.845 0.666 -5.471 1.00 0.00 N ATOM 594 CA PRO A 43 10.322 -0.316 -6.485 1.00 0.00 C ATOM 595 C PRO A 43 10.189 -1.779 -6.037 1.00 0.00 C ATOM 596 O PRO A 43 10.235 -2.671 -6.862 1.00 0.00 O ATOM 597 CB PRO A 43 11.786 0.052 -6.774 1.00 0.00 C ATOM 598 CG PRO A 43 12.094 1.355 -5.990 1.00 0.00 C ATOM 599 CD PRO A 43 10.897 1.640 -5.066 1.00 0.00 C ATOM 0 HA PRO A 43 9.700 -0.254 -7.378 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.453 -0.751 -6.463 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.942 0.200 -7.843 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.009 1.244 -5.408 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.253 2.186 -6.677 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.170 1.511 -4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.548 2.666 -5.181 1.00 0.00 H new ATOM 607 N ARG A 44 10.028 -1.984 -4.752 1.00 0.00 N ATOM 608 CA ARG A 44 9.889 -3.371 -4.212 1.00 0.00 C ATOM 609 C ARG A 44 8.658 -4.066 -4.799 1.00 0.00 C ATOM 610 O ARG A 44 8.690 -5.258 -5.038 1.00 0.00 O ATOM 611 CB ARG A 44 9.771 -3.283 -2.686 1.00 0.00 C ATOM 612 CG ARG A 44 9.990 -4.665 -2.024 1.00 0.00 C ATOM 613 CD ARG A 44 10.590 -4.476 -0.609 1.00 0.00 C ATOM 614 NE ARG A 44 9.550 -3.914 0.310 1.00 0.00 N ATOM 615 CZ ARG A 44 9.179 -2.663 0.216 1.00 0.00 C ATOM 616 NH1 ARG A 44 10.070 -1.716 0.316 1.00 0.00 N ATOM 617 NH2 ARG A 44 7.916 -2.403 0.023 1.00 0.00 N ATOM 0 H ARG A 44 9.987 -1.245 -4.051 1.00 0.00 H new ATOM 0 HA ARG A 44 10.763 -3.960 -4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 44 10.504 -2.574 -2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.787 -2.900 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 44 9.044 -5.202 -1.960 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.659 -5.270 -2.636 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.950 -5.431 -0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 44 11.449 -3.807 -0.654 1.00 0.00 H new ATOM 0 HE ARG A 44 9.126 -4.514 1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 44 11.051 -1.952 0.467 1.00 0.00 H new ATOM 0 HH12 ARG A 44 9.786 -0.739 0.243 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.244 -3.166 -0.051 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.600 -1.436 -0.054 1.00 0.00 H new ATOM 631 N ILE A 45 7.612 -3.304 -5.022 1.00 0.00 N ATOM 632 CA ILE A 45 6.374 -3.910 -5.592 1.00 0.00 C ATOM 633 C ILE A 45 6.553 -4.133 -7.089 1.00 0.00 C ATOM 634 O ILE A 45 7.337 -3.475 -7.747 1.00 0.00 O ATOM 635 CB ILE A 45 5.170 -2.959 -5.307 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.681 -3.235 -3.859 1.00 0.00 C ATOM 637 CG2 ILE A 45 3.979 -3.238 -6.278 1.00 0.00 C ATOM 638 CD1 ILE A 45 4.493 -1.910 -3.090 1.00 0.00 C ATOM 0 H ILE A 45 7.565 -2.302 -4.836 1.00 0.00 H new ATOM 0 HA ILE A 45 6.178 -4.877 -5.128 1.00 0.00 H new ATOM 0 HB ILE A 45 5.497 -1.928 -5.444 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.740 -3.784 -3.885 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.403 -3.865 -3.339 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.158 -2.558 -6.051 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.304 -3.084 -7.307 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.642 -4.267 -6.154 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.150 -2.123 -2.077 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.442 -1.376 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.753 -1.294 -3.602 1.00 0.00 H new ATOM 650 N ALA A 46 5.786 -5.082 -7.545 1.00 0.00 N ATOM 651 CA ALA A 46 5.787 -5.482 -8.977 1.00 0.00 C ATOM 652 C ALA A 46 4.364 -5.456 -9.529 1.00 0.00 C ATOM 653 O ALA A 46 4.147 -5.007 -10.639 1.00 0.00 O ATOM 654 CB ALA A 46 6.369 -6.881 -9.075 1.00 0.00 C ATOM 0 H ALA A 46 5.138 -5.613 -6.964 1.00 0.00 H new ATOM 0 HA ALA A 46 6.388 -4.787 -9.564 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.381 -7.198 -10.118 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.387 -6.880 -8.685 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.758 -7.571 -8.493 1.00 0.00 H new ATOM 660 N TYR A 47 3.437 -5.935 -8.734 1.00 0.00 N ATOM 661 CA TYR A 47 2.000 -5.966 -9.173 1.00 0.00 C ATOM 662 C TYR A 47 1.058 -5.889 -7.967 1.00 0.00 C ATOM 663 O TYR A 47 1.490 -5.854 -6.833 1.00 0.00 O ATOM 664 CB TYR A 47 1.679 -7.288 -9.956 1.00 0.00 C ATOM 665 CG TYR A 47 2.934 -7.943 -10.564 1.00 0.00 C ATOM 666 CD1 TYR A 47 3.404 -7.552 -11.802 1.00 0.00 C ATOM 667 CD2 TYR A 47 3.610 -8.931 -9.874 1.00 0.00 C ATOM 668 CE1 TYR A 47 4.530 -8.141 -12.342 1.00 0.00 C ATOM 669 CE2 TYR A 47 4.734 -9.518 -10.415 1.00 0.00 C ATOM 670 CZ TYR A 47 5.202 -9.127 -11.651 1.00 0.00 C ATOM 671 OH TYR A 47 6.329 -9.714 -12.188 1.00 0.00 O ATOM 0 H TYR A 47 3.611 -6.306 -7.800 1.00 0.00 H new ATOM 0 HA TYR A 47 1.847 -5.104 -9.822 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.196 -7.996 -9.282 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.967 -7.069 -10.752 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.887 -6.780 -12.352 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.255 -9.246 -8.904 1.00 0.00 H new ATOM 0 HE1 TYR A 47 4.887 -7.827 -13.312 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.252 -10.290 -9.866 1.00 0.00 H new ATOM 0 HH TYR A 47 6.675 -10.388 -11.566 1.00 0.00 H new ATOM 681 N GLY A 48 -0.216 -5.868 -8.269 1.00 0.00 N ATOM 682 CA GLY A 48 -1.278 -5.798 -7.219 1.00 0.00 C ATOM 683 C GLY A 48 -2.198 -7.002 -7.431 1.00 0.00 C ATOM 684 O GLY A 48 -2.953 -7.031 -8.383 1.00 0.00 O ATOM 0 H GLY A 48 -0.573 -5.897 -9.224 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.837 -5.821 -6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.838 -4.866 -7.299 1.00 0.00 H new ATOM 688 N ILE A 49 -2.111 -7.958 -6.539 1.00 0.00 N ATOM 689 CA ILE A 49 -2.961 -9.180 -6.650 1.00 0.00 C ATOM 690 C ILE A 49 -4.372 -8.860 -6.131 1.00 0.00 C ATOM 691 O ILE A 49 -4.643 -8.941 -4.949 1.00 0.00 O ATOM 692 CB ILE A 49 -2.299 -10.324 -5.815 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.799 -10.549 -6.214 1.00 0.00 C ATOM 694 CG2 ILE A 49 -3.095 -11.640 -6.005 1.00 0.00 C ATOM 695 CD1 ILE A 49 -0.607 -10.647 -7.744 1.00 0.00 C ATOM 0 H ILE A 49 -1.484 -7.943 -5.735 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.043 -9.504 -7.688 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.321 -10.024 -4.767 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.195 -9.728 -5.826 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.434 -11.463 -5.745 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.630 -12.434 -5.421 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.122 -11.496 -5.668 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.094 -11.917 -7.059 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.448 -10.803 -7.969 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.188 -11.484 -8.131 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.946 -9.723 -8.213 1.00 0.00 H new ATOM 707 N CYS A 50 -5.228 -8.496 -7.053 1.00 0.00 N ATOM 708 CA CYS A 50 -6.641 -8.155 -6.700 1.00 0.00 C ATOM 709 C CYS A 50 -7.498 -9.437 -6.788 1.00 0.00 C ATOM 710 O CYS A 50 -7.202 -10.291 -7.601 1.00 0.00 O ATOM 711 CB CYS A 50 -7.170 -7.094 -7.691 1.00 0.00 C ATOM 712 SG CYS A 50 -6.008 -5.901 -8.404 1.00 0.00 S ATOM 0 H CYS A 50 -5.006 -8.420 -8.046 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.692 -7.753 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.646 -7.623 -8.516 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.951 -6.529 -7.182 1.00 0.00 H new ATOM 717 N PRO A 51 -8.524 -9.549 -5.970 1.00 0.00 N ATOM 718 CA PRO A 51 -9.451 -10.712 -6.029 1.00 0.00 C ATOM 719 C PRO A 51 -10.151 -10.767 -7.394 1.00 0.00 C ATOM 720 O PRO A 51 -10.060 -11.748 -8.105 1.00 0.00 O ATOM 721 CB PRO A 51 -10.441 -10.520 -4.870 1.00 0.00 C ATOM 722 CG PRO A 51 -10.156 -9.120 -4.253 1.00 0.00 C ATOM 723 CD PRO A 51 -8.877 -8.563 -4.912 1.00 0.00 C ATOM 0 HA PRO A 51 -8.929 -11.663 -5.925 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -11.469 -10.582 -5.227 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -10.316 -11.303 -4.122 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.997 -8.449 -4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.026 -9.198 -3.174 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.051 -7.574 -5.337 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.072 -8.460 -4.185 1.00 0.00 H new