USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot 180:sc= -6.65! USER MOD Set 1.2: A 9 CYS SG : rot -122:sc= -2.28! USER MOD Set 1.3: A 39 CYS SG : rot 170:sc= -1.14 USER MOD Set 1.4: A 42 CYS SG : rot 170:sc= -1.45 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 95:sc= -1.03! USER MOD Single : A 11 TYR OH : rot -79:sc= -0.315 USER MOD Single : A 13 TYR OH : rot 15:sc= -0.303 USER MOD Single : A 22 ASN : amide:sc= -0.522 K(o=-0.52,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -160:sc= -0.29 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -148:sc= 0.41 (180deg=-0.146) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.333 -7.322 2.448 1.00 0.00 N ATOM 40 CA LYS A 3 -0.143 -7.163 1.630 1.00 0.00 C ATOM 41 C LYS A 3 -0.558 -6.840 0.192 1.00 0.00 C ATOM 42 O LYS A 3 -0.775 -7.745 -0.613 1.00 0.00 O ATOM 43 CB LYS A 3 0.757 -8.394 1.748 1.00 0.00 C ATOM 44 CG LYS A 3 0.875 -8.849 3.204 1.00 0.00 C ATOM 45 CD LYS A 3 1.655 -7.829 4.036 1.00 0.00 C ATOM 46 CE LYS A 3 1.632 -8.199 5.520 1.00 0.00 C ATOM 47 NZ LYS A 3 2.577 -9.306 5.793 1.00 0.00 N ATOM 0 HA LYS A 3 0.455 -6.324 1.986 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.352 -9.204 1.142 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.747 -8.164 1.354 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.120 -8.985 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.375 -9.817 3.247 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.686 -7.781 3.686 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.225 -6.837 3.898 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.897 -7.330 6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.624 -8.493 5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.549 -9.545 6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.306 -10.139 5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.540 -9.012 5.533 1.00 0.00 H new ATOM 60 N TYR A 4 -0.654 -5.549 -0.086 1.00 0.00 N ATOM 61 CA TYR A 4 -1.039 -5.095 -1.412 1.00 0.00 C ATOM 62 C TYR A 4 0.181 -4.619 -2.203 1.00 0.00 C ATOM 63 O TYR A 4 1.318 -4.834 -1.787 1.00 0.00 O ATOM 64 CB TYR A 4 -1.985 -3.913 -1.196 1.00 0.00 C ATOM 65 CG TYR A 4 -2.778 -3.981 0.111 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.209 -3.537 1.288 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.061 -4.487 0.114 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.955 -3.601 2.517 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.808 -4.551 1.344 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.218 -4.105 2.485 1.00 0.00 C ATOM 71 OH TYR A 4 -4.922 -4.165 3.646 1.00 0.00 O ATOM 0 H TYR A 4 -0.472 -4.802 0.584 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.504 -5.904 -1.975 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.406 -2.990 -1.210 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.684 -3.863 -2.031 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.204 -3.142 1.286 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.506 -4.835 -0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.522 -3.256 3.444 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.814 -4.944 1.360 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.808 -4.546 3.472 1.00 0.00 H new ATOM 81 N VAL A 5 -0.097 -3.982 -3.331 1.00 0.00 N ATOM 82 CA VAL A 5 0.963 -3.474 -4.185 1.00 0.00 C ATOM 83 C VAL A 5 0.477 -2.210 -4.897 1.00 0.00 C ATOM 84 O VAL A 5 -0.690 -2.114 -5.271 1.00 0.00 O ATOM 85 CB VAL A 5 1.424 -4.565 -5.153 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.447 -4.710 -6.321 1.00 0.00 C ATOM 87 CG2 VAL A 5 2.843 -4.289 -5.655 1.00 0.00 C ATOM 0 H VAL A 5 -1.042 -3.806 -3.673 1.00 0.00 H new ATOM 0 HA VAL A 5 1.833 -3.198 -3.590 1.00 0.00 H new ATOM 0 HB VAL A 5 1.439 -5.510 -4.610 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.798 -5.492 -6.994 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.539 -4.975 -5.940 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.385 -3.766 -6.863 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.146 -5.080 -6.341 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.866 -3.330 -6.173 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.529 -4.260 -4.809 1.00 0.00 H new ATOM 97 N CYS A 6 1.398 -1.271 -5.062 1.00 0.00 N ATOM 98 CA CYS A 6 1.078 -0.017 -5.722 1.00 0.00 C ATOM 99 C CYS A 6 0.180 -0.322 -6.924 1.00 0.00 C ATOM 100 O CYS A 6 -0.827 0.350 -7.137 1.00 0.00 O ATOM 101 CB CYS A 6 2.340 0.745 -6.131 1.00 0.00 C ATOM 102 SG CYS A 6 2.137 1.844 -7.580 1.00 0.00 S ATOM 0 H CYS A 6 2.366 -1.354 -4.750 1.00 0.00 H new ATOM 0 HA CYS A 6 0.547 0.636 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.677 1.342 -5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.129 0.024 -6.347 1.00 0.00 H new ATOM 0 HG CYS A 6 3.265 2.439 -7.835 1.00 0.00 H new ATOM 107 N THR A 7 0.579 -1.337 -7.677 1.00 0.00 N ATOM 108 CA THR A 7 -0.176 -1.739 -8.851 1.00 0.00 C ATOM 109 C THR A 7 -0.070 -0.674 -9.944 1.00 0.00 C ATOM 110 O THR A 7 -1.038 -0.410 -10.655 1.00 0.00 O ATOM 111 CB THR A 7 -1.615 -2.020 -8.414 1.00 0.00 C ATOM 112 OG1 THR A 7 -1.509 -3.179 -7.592 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.503 -2.468 -9.577 1.00 0.00 C ATOM 0 H THR A 7 1.415 -1.893 -7.497 1.00 0.00 H new ATOM 0 HA THR A 7 0.230 -2.651 -9.289 1.00 0.00 H new ATOM 0 HB THR A 7 -2.037 -1.124 -7.959 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.446 -2.909 -6.652 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.513 -2.654 -9.213 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.529 -1.687 -10.337 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.100 -3.383 -10.011 1.00 0.00 H new ATOM 121 N VAL A 8 1.116 -0.091 -10.044 1.00 0.00 N ATOM 122 CA VAL A 8 1.361 0.940 -11.038 1.00 0.00 C ATOM 123 C VAL A 8 2.847 0.946 -11.404 1.00 0.00 C ATOM 124 O VAL A 8 3.201 1.034 -12.578 1.00 0.00 O ATOM 125 CB VAL A 8 0.866 2.293 -10.523 1.00 0.00 C ATOM 126 CG1 VAL A 8 0.515 3.226 -11.684 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.325 2.118 -9.580 1.00 0.00 C ATOM 0 H VAL A 8 1.917 -0.313 -9.453 1.00 0.00 H new ATOM 0 HA VAL A 8 0.802 0.731 -11.950 1.00 0.00 H new ATOM 0 HB VAL A 8 1.676 2.753 -9.957 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.166 4.181 -11.291 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.399 3.389 -12.300 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.271 2.774 -12.289 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.657 3.095 -9.228 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.140 1.627 -10.111 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.027 1.507 -8.727 1.00 0.00 H new ATOM 137 N CYS A 9 3.677 0.852 -10.375 1.00 0.00 N ATOM 138 CA CYS A 9 5.116 0.846 -10.573 1.00 0.00 C ATOM 139 C CYS A 9 5.690 -0.397 -9.889 1.00 0.00 C ATOM 140 O CYS A 9 6.454 -1.147 -10.495 1.00 0.00 O ATOM 141 CB CYS A 9 5.764 2.132 -10.056 1.00 0.00 C ATOM 142 SG CYS A 9 6.078 2.162 -8.254 1.00 0.00 S ATOM 0 H CYS A 9 3.380 0.779 -9.402 1.00 0.00 H new ATOM 0 HA CYS A 9 5.338 0.808 -11.639 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.709 2.281 -10.578 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.122 2.974 -10.313 1.00 0.00 H new ATOM 0 HG CYS A 9 5.472 3.183 -7.725 1.00 0.00 H new ATOM 147 N GLY A 10 5.299 -0.577 -8.636 1.00 0.00 N ATOM 148 CA GLY A 10 5.765 -1.716 -7.863 1.00 0.00 C ATOM 149 C GLY A 10 6.163 -1.292 -6.448 1.00 0.00 C ATOM 150 O GLY A 10 7.222 -0.700 -6.247 1.00 0.00 O ATOM 0 H GLY A 10 4.665 0.047 -8.137 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.981 -2.472 -7.813 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.618 -2.175 -8.363 1.00 0.00 H new ATOM 154 N TYR A 11 5.291 -1.612 -5.502 1.00 0.00 N ATOM 155 CA TYR A 11 5.538 -1.272 -4.111 1.00 0.00 C ATOM 156 C TYR A 11 4.549 -1.987 -3.188 1.00 0.00 C ATOM 157 O TYR A 11 3.370 -1.640 -3.148 1.00 0.00 O ATOM 158 CB TYR A 11 5.320 0.238 -4.001 1.00 0.00 C ATOM 159 CG TYR A 11 5.498 0.791 -2.586 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.734 0.739 -1.975 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.422 1.342 -1.920 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.902 1.259 -0.643 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.590 1.863 -0.587 1.00 0.00 C ATOM 164 CZ TYR A 11 5.821 1.796 -0.015 1.00 0.00 C ATOM 165 OH TYR A 11 5.980 2.287 1.243 1.00 0.00 O ATOM 0 H TYR A 11 4.413 -2.103 -5.672 1.00 0.00 H new ATOM 0 HA TYR A 11 6.543 -1.572 -3.815 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.017 0.745 -4.668 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.315 0.476 -4.349 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.576 0.308 -2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.454 1.383 -2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.864 1.224 -0.153 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.757 2.297 -0.055 1.00 0.00 H new ATOM 0 HH TYR A 11 5.978 1.547 1.886 1.00 0.00 H new ATOM 175 N GLU A 12 5.066 -2.972 -2.469 1.00 0.00 N ATOM 176 CA GLU A 12 4.243 -3.739 -1.549 1.00 0.00 C ATOM 177 C GLU A 12 4.228 -3.075 -0.171 1.00 0.00 C ATOM 178 O GLU A 12 5.280 -2.854 0.427 1.00 0.00 O ATOM 179 CB GLU A 12 4.728 -5.187 -1.455 1.00 0.00 C ATOM 180 CG GLU A 12 3.969 -6.084 -2.435 1.00 0.00 C ATOM 181 CD GLU A 12 4.910 -7.093 -3.097 1.00 0.00 C ATOM 182 OE1 GLU A 12 6.043 -7.282 -2.630 1.00 0.00 O ATOM 183 OE2 GLU A 12 4.426 -7.692 -4.132 1.00 0.00 O ATOM 0 H GLU A 12 6.045 -3.257 -2.505 1.00 0.00 H new ATOM 0 HA GLU A 12 3.223 -3.757 -1.933 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.796 -5.231 -1.668 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.591 -5.555 -0.438 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.175 -6.613 -1.909 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.491 -5.471 -3.199 1.00 0.00 H new ATOM 191 N TYR A 13 3.024 -2.776 0.294 1.00 0.00 N ATOM 192 CA TYR A 13 2.858 -2.142 1.591 1.00 0.00 C ATOM 193 C TYR A 13 2.490 -3.171 2.661 1.00 0.00 C ATOM 194 O TYR A 13 1.675 -4.060 2.419 1.00 0.00 O ATOM 195 CB TYR A 13 1.702 -1.153 1.432 1.00 0.00 C ATOM 196 CG TYR A 13 1.103 -0.678 2.757 1.00 0.00 C ATOM 197 CD1 TYR A 13 0.061 -1.377 3.333 1.00 0.00 C ATOM 198 CD2 TYR A 13 1.604 0.448 3.377 1.00 0.00 C ATOM 199 CE1 TYR A 13 -0.503 -0.930 4.581 1.00 0.00 C ATOM 200 CE2 TYR A 13 1.040 0.895 4.624 1.00 0.00 C ATOM 201 CZ TYR A 13 0.014 0.183 5.165 1.00 0.00 C ATOM 202 OH TYR A 13 -0.518 0.605 6.343 1.00 0.00 O ATOM 0 H TYR A 13 2.154 -2.961 -0.204 1.00 0.00 H new ATOM 0 HA TYR A 13 3.783 -1.657 1.902 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.053 -0.286 0.872 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.917 -1.620 0.837 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.331 -2.259 2.848 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.420 0.994 2.927 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.318 -1.467 5.042 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.422 1.775 5.119 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.066 -0.110 6.729 1.00 0.00 H new ATOM 212 N ASP A 14 3.108 -3.017 3.823 1.00 0.00 N ATOM 213 CA ASP A 14 2.856 -3.922 4.931 1.00 0.00 C ATOM 214 C ASP A 14 2.000 -3.209 5.981 1.00 0.00 C ATOM 215 O ASP A 14 2.446 -2.243 6.598 1.00 0.00 O ATOM 216 CB ASP A 14 4.163 -4.352 5.600 1.00 0.00 C ATOM 217 CG ASP A 14 4.643 -5.759 5.235 1.00 0.00 C ATOM 218 OD1 ASP A 14 5.237 -5.974 4.168 1.00 0.00 O ATOM 219 OD2 ASP A 14 4.381 -6.669 6.111 1.00 0.00 O ATOM 0 H ASP A 14 3.783 -2.278 4.021 1.00 0.00 H new ATOM 0 HA ASP A 14 2.346 -4.802 4.539 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.942 -3.638 5.334 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.036 -4.297 6.681 1.00 0.00 H new ATOM 225 N PRO A 15 0.755 -3.727 6.156 1.00 0.00 N ATOM 226 CA PRO A 15 -0.166 -3.151 7.120 1.00 0.00 C ATOM 227 C PRO A 15 0.229 -3.529 8.549 1.00 0.00 C ATOM 228 O PRO A 15 0.026 -2.749 9.479 1.00 0.00 O ATOM 229 CB PRO A 15 -1.534 -3.682 6.722 1.00 0.00 C ATOM 230 CG PRO A 15 -1.272 -4.895 5.845 1.00 0.00 C ATOM 231 CD PRO A 15 0.194 -4.871 5.443 1.00 0.00 C ATOM 0 HA PRO A 15 -0.158 -2.061 7.111 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.118 -3.955 7.601 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.104 -2.926 6.182 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.505 -5.813 6.384 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.911 -4.873 4.962 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.696 -5.797 5.722 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.307 -4.760 4.365 1.00 0.00 H new ATOM 239 N ALA A 16 0.786 -4.724 8.679 1.00 0.00 N ATOM 240 CA ALA A 16 1.211 -5.214 9.979 1.00 0.00 C ATOM 241 C ALA A 16 2.546 -4.566 10.352 1.00 0.00 C ATOM 242 O ALA A 16 3.032 -4.735 11.469 1.00 0.00 O ATOM 243 CB ALA A 16 1.293 -6.741 9.948 1.00 0.00 C ATOM 0 H ALA A 16 0.953 -5.367 7.905 1.00 0.00 H new ATOM 0 HA ALA A 16 0.486 -4.942 10.747 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.612 -7.108 10.924 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.313 -7.153 9.708 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.013 -7.051 9.191 1.00 0.00 H new ATOM 249 N GLU A 17 3.102 -3.838 9.394 1.00 0.00 N ATOM 250 CA GLU A 17 4.371 -3.165 9.607 1.00 0.00 C ATOM 251 C GLU A 17 4.267 -1.694 9.198 1.00 0.00 C ATOM 252 O GLU A 17 5.274 -1.060 8.885 1.00 0.00 O ATOM 253 CB GLU A 17 5.499 -3.867 8.849 1.00 0.00 C ATOM 254 CG GLU A 17 6.861 -3.543 9.467 1.00 0.00 C ATOM 255 CD GLU A 17 6.942 -4.048 10.909 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.013 -5.265 11.137 1.00 0.00 O ATOM 257 OE2 GLU A 17 6.929 -3.126 11.812 1.00 0.00 O ATOM 0 H GLU A 17 2.696 -3.700 8.468 1.00 0.00 H new ATOM 0 HA GLU A 17 4.610 -3.210 10.670 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.336 -4.945 8.864 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.487 -3.557 7.804 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.652 -4.000 8.873 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.028 -2.466 9.445 1.00 0.00 H new ATOM 265 N GLY A 18 3.040 -1.194 9.212 1.00 0.00 N ATOM 266 CA GLY A 18 2.792 0.190 8.846 1.00 0.00 C ATOM 267 C GLY A 18 3.582 0.576 7.594 1.00 0.00 C ATOM 268 O GLY A 18 3.701 -0.217 6.661 1.00 0.00 O ATOM 0 H GLY A 18 2.207 -1.723 9.471 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.727 0.338 8.668 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.071 0.844 9.672 1.00 0.00 H new ATOM 272 N ASP A 19 4.103 1.794 7.614 1.00 0.00 N ATOM 273 CA ASP A 19 4.878 2.295 6.492 1.00 0.00 C ATOM 274 C ASP A 19 5.286 3.744 6.766 1.00 0.00 C ATOM 275 O ASP A 19 4.441 4.582 7.078 1.00 0.00 O ATOM 276 CB ASP A 19 4.058 2.271 5.201 1.00 0.00 C ATOM 277 CG ASP A 19 4.881 2.168 3.915 1.00 0.00 C ATOM 278 OD1 ASP A 19 5.155 1.065 3.419 1.00 0.00 O ATOM 279 OD2 ASP A 19 5.249 3.297 3.412 1.00 0.00 O ATOM 0 H ASP A 19 4.004 2.449 8.390 1.00 0.00 H new ATOM 0 HA ASP A 19 5.753 1.656 6.375 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.368 1.428 5.242 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.453 3.176 5.156 1.00 0.00 H new ATOM 285 N PRO A 20 6.615 4.002 6.638 1.00 0.00 N ATOM 286 CA PRO A 20 7.145 5.335 6.868 1.00 0.00 C ATOM 287 C PRO A 20 6.816 6.265 5.698 1.00 0.00 C ATOM 288 O PRO A 20 6.010 5.922 4.835 1.00 0.00 O ATOM 289 CB PRO A 20 8.638 5.136 7.066 1.00 0.00 C ATOM 290 CG PRO A 20 8.958 3.770 6.482 1.00 0.00 C ATOM 291 CD PRO A 20 7.645 3.034 6.270 1.00 0.00 C ATOM 0 HA PRO A 20 6.702 5.819 7.738 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.206 5.918 6.563 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.901 5.180 8.123 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.494 3.874 5.538 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.606 3.209 7.156 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.534 2.712 5.235 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.588 2.139 6.890 1.00 0.00 H new ATOM 299 N ASP A 21 7.456 7.425 5.708 1.00 0.00 N ATOM 300 CA ASP A 21 7.242 8.408 4.659 1.00 0.00 C ATOM 301 C ASP A 21 6.086 9.328 5.057 1.00 0.00 C ATOM 302 O ASP A 21 6.103 10.519 4.751 1.00 0.00 O ATOM 303 CB ASP A 21 6.874 7.730 3.338 1.00 0.00 C ATOM 304 CG ASP A 21 7.215 8.535 2.082 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.410 9.349 1.606 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.380 8.295 1.581 1.00 0.00 O ATOM 0 H ASP A 21 8.123 7.707 6.426 1.00 0.00 H new ATOM 0 HA ASP A 21 8.166 8.972 4.530 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.385 6.769 3.285 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.804 7.522 3.339 1.00 0.00 H new ATOM 312 N ASN A 22 5.109 8.740 5.732 1.00 0.00 N ATOM 313 CA ASN A 22 3.947 9.492 6.175 1.00 0.00 C ATOM 314 C ASN A 22 3.804 9.355 7.692 1.00 0.00 C ATOM 315 O ASN A 22 3.467 10.319 8.377 1.00 0.00 O ATOM 316 CB ASN A 22 2.667 8.959 5.528 1.00 0.00 C ATOM 317 CG ASN A 22 2.528 9.463 4.090 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.724 10.327 3.783 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.355 8.875 3.229 1.00 0.00 N ATOM 0 H ASN A 22 5.098 7.751 5.983 1.00 0.00 H new ATOM 0 HA ASN A 22 4.089 10.534 5.887 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.678 7.869 5.536 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.802 9.273 6.112 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.340 9.141 2.244 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.004 8.158 3.554 1.00 0.00 H new ATOM 326 N GLY A 23 4.066 8.148 8.172 1.00 0.00 N ATOM 327 CA GLY A 23 3.970 7.872 9.595 1.00 0.00 C ATOM 328 C GLY A 23 2.851 6.868 9.885 1.00 0.00 C ATOM 329 O GLY A 23 1.807 7.235 10.422 1.00 0.00 O ATOM 0 H GLY A 23 4.345 7.350 7.601 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.920 7.478 9.958 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.781 8.799 10.137 1.00 0.00 H new ATOM 333 N VAL A 24 3.108 5.622 9.516 1.00 0.00 N ATOM 334 CA VAL A 24 2.137 4.563 9.730 1.00 0.00 C ATOM 335 C VAL A 24 2.715 3.535 10.705 1.00 0.00 C ATOM 336 O VAL A 24 3.812 3.021 10.492 1.00 0.00 O ATOM 337 CB VAL A 24 1.727 3.951 8.389 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.909 2.674 8.596 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.958 4.962 7.536 1.00 0.00 C ATOM 0 H VAL A 24 3.975 5.322 9.070 1.00 0.00 H new ATOM 0 HA VAL A 24 1.229 4.963 10.181 1.00 0.00 H new ATOM 0 HB VAL A 24 2.637 3.683 7.852 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.630 2.259 7.627 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.505 1.945 9.145 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.008 2.907 9.164 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.679 4.501 6.589 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.059 5.276 8.066 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.588 5.831 7.345 1.00 0.00 H new ATOM 349 N LYS A 25 1.950 3.266 11.753 1.00 0.00 N ATOM 350 CA LYS A 25 2.373 2.309 12.761 1.00 0.00 C ATOM 351 C LYS A 25 2.016 0.895 12.297 1.00 0.00 C ATOM 352 O LYS A 25 1.216 0.723 11.378 1.00 0.00 O ATOM 353 CB LYS A 25 1.786 2.674 14.126 1.00 0.00 C ATOM 354 CG LYS A 25 0.336 2.200 14.245 1.00 0.00 C ATOM 355 CD LYS A 25 0.140 1.344 15.497 1.00 0.00 C ATOM 356 CE LYS A 25 -0.990 1.896 16.368 1.00 0.00 C ATOM 357 NZ LYS A 25 -1.794 0.791 16.936 1.00 0.00 N ATOM 0 H LYS A 25 1.040 3.694 11.926 1.00 0.00 H new ATOM 0 HA LYS A 25 3.455 2.341 12.886 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.386 2.222 14.916 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.832 3.754 14.269 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.330 3.062 14.282 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.064 1.624 13.360 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.087 0.318 15.208 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.066 1.316 16.071 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.574 2.502 17.173 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.628 2.550 15.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.557 1.183 17.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.207 0.229 16.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.185 0.183 17.519 1.00 0.00 H new ATOM 370 N PRO A 26 2.642 -0.106 12.971 1.00 0.00 N ATOM 371 CA PRO A 26 2.398 -1.500 12.638 1.00 0.00 C ATOM 372 C PRO A 26 1.034 -1.957 13.156 1.00 0.00 C ATOM 373 O PRO A 26 0.587 -1.515 14.214 1.00 0.00 O ATOM 374 CB PRO A 26 3.556 -2.262 13.261 1.00 0.00 C ATOM 375 CG PRO A 26 4.151 -1.333 14.308 1.00 0.00 C ATOM 376 CD PRO A 26 3.594 0.060 14.065 1.00 0.00 C ATOM 0 HA PRO A 26 2.357 -1.674 11.563 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.213 -3.192 13.714 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.298 -2.529 12.508 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.897 -1.676 15.311 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.239 -1.327 14.239 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.107 0.453 14.957 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.385 0.762 13.799 1.00 0.00 H new ATOM 384 N GLY A 27 0.409 -2.837 12.387 1.00 0.00 N ATOM 385 CA GLY A 27 -0.896 -3.359 12.756 1.00 0.00 C ATOM 386 C GLY A 27 -2.016 -2.547 12.103 1.00 0.00 C ATOM 387 O GLY A 27 -3.193 -2.774 12.376 1.00 0.00 O ATOM 0 H GLY A 27 0.782 -3.201 11.510 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.974 -4.403 12.451 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.008 -3.334 13.840 1.00 0.00 H new ATOM 391 N THR A 28 -1.610 -1.615 11.253 1.00 0.00 N ATOM 392 CA THR A 28 -2.564 -0.767 10.559 1.00 0.00 C ATOM 393 C THR A 28 -2.863 -1.328 9.167 1.00 0.00 C ATOM 394 O THR A 28 -1.977 -1.874 8.511 1.00 0.00 O ATOM 395 CB THR A 28 -2.002 0.655 10.533 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.695 0.932 11.897 1.00 0.00 O ATOM 397 CG2 THR A 28 -3.061 1.698 10.170 1.00 0.00 C ATOM 0 H THR A 28 -0.632 -1.429 11.029 1.00 0.00 H new ATOM 0 HA THR A 28 -3.522 -0.743 11.078 1.00 0.00 H new ATOM 0 HB THR A 28 -1.182 0.707 9.817 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.632 1.901 12.028 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.609 2.690 10.166 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.464 1.479 9.181 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.866 1.670 10.904 1.00 0.00 H new ATOM 405 N SER A 29 -4.113 -1.174 8.758 1.00 0.00 N ATOM 406 CA SER A 29 -4.540 -1.658 7.456 1.00 0.00 C ATOM 407 C SER A 29 -4.511 -0.517 6.438 1.00 0.00 C ATOM 408 O SER A 29 -4.809 0.628 6.776 1.00 0.00 O ATOM 409 CB SER A 29 -5.940 -2.271 7.528 1.00 0.00 C ATOM 410 OG SER A 29 -6.948 -1.279 7.699 1.00 0.00 O ATOM 0 H SER A 29 -4.845 -0.721 9.305 1.00 0.00 H new ATOM 0 HA SER A 29 -3.848 -2.438 7.137 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.137 -2.834 6.616 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.984 -2.979 8.356 1.00 0.00 H new ATOM 0 HG SER A 29 -7.827 -1.710 7.739 1.00 0.00 H new ATOM 416 N PHE A 30 -4.151 -0.868 5.213 1.00 0.00 N ATOM 417 CA PHE A 30 -4.080 0.113 4.143 1.00 0.00 C ATOM 418 C PHE A 30 -5.435 0.791 3.930 1.00 0.00 C ATOM 419 O PHE A 30 -5.506 1.877 3.358 1.00 0.00 O ATOM 420 CB PHE A 30 -3.694 -0.641 2.869 1.00 0.00 C ATOM 421 CG PHE A 30 -3.338 0.268 1.691 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.317 0.949 1.038 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.042 0.396 1.298 1.00 0.00 C ATOM 424 CE1 PHE A 30 -3.986 1.793 -0.055 1.00 0.00 C ATOM 425 CE2 PHE A 30 -1.711 1.240 0.205 1.00 0.00 C ATOM 426 CZ PHE A 30 -2.691 1.921 -0.449 1.00 0.00 C ATOM 0 H PHE A 30 -3.905 -1.819 4.937 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.353 0.885 4.394 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.844 -1.288 3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.521 -1.289 2.578 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.346 0.848 1.350 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.265 -0.144 1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.764 2.334 -0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.682 1.341 -0.107 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.440 2.563 -1.281 1.00 0.00 H new ATOM 436 N ASP A 31 -6.476 0.120 4.400 1.00 0.00 N ATOM 437 CA ASP A 31 -7.825 0.644 4.268 1.00 0.00 C ATOM 438 C ASP A 31 -8.017 1.801 5.251 1.00 0.00 C ATOM 439 O ASP A 31 -9.033 2.493 5.210 1.00 0.00 O ATOM 440 CB ASP A 31 -8.867 -0.428 4.592 1.00 0.00 C ATOM 441 CG ASP A 31 -10.013 -0.542 3.585 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.790 -0.767 2.386 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.193 -0.386 4.082 1.00 0.00 O ATOM 0 H ASP A 31 -6.413 -0.782 4.873 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.958 0.977 3.238 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.365 -1.393 4.659 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.287 -0.219 5.576 1.00 0.00 H new ATOM 449 N ASP A 32 -7.024 1.976 6.111 1.00 0.00 N ATOM 450 CA ASP A 32 -7.071 3.037 7.102 1.00 0.00 C ATOM 451 C ASP A 32 -6.135 4.170 6.675 1.00 0.00 C ATOM 452 O ASP A 32 -6.202 5.272 7.217 1.00 0.00 O ATOM 453 CB ASP A 32 -6.608 2.533 8.471 1.00 0.00 C ATOM 454 CG ASP A 32 -7.474 2.979 9.651 1.00 0.00 C ATOM 455 OD1 ASP A 32 -8.265 2.194 10.195 1.00 0.00 O ATOM 456 OD2 ASP A 32 -7.311 4.206 10.014 1.00 0.00 O ATOM 0 H ASP A 32 -6.182 1.401 6.142 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.101 3.385 7.175 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.582 1.444 8.450 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.586 2.873 8.640 1.00 0.00 H new ATOM 462 N LEU A 33 -5.285 3.859 5.707 1.00 0.00 N ATOM 463 CA LEU A 33 -4.338 4.837 5.201 1.00 0.00 C ATOM 464 C LEU A 33 -5.094 6.089 4.752 1.00 0.00 C ATOM 465 O LEU A 33 -6.250 6.005 4.338 1.00 0.00 O ATOM 466 CB LEU A 33 -3.464 4.220 4.107 1.00 0.00 C ATOM 467 CG LEU A 33 -2.254 3.417 4.587 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.633 2.621 3.438 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.232 4.324 5.275 1.00 0.00 C ATOM 0 H LEU A 33 -5.233 2.944 5.260 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.651 5.145 5.989 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.088 3.568 3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.109 5.021 3.459 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.595 2.696 5.330 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.775 2.059 3.807 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.372 1.930 3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.309 3.306 2.654 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.382 3.728 5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.890 5.085 4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.695 4.806 6.136 1.00 0.00 H new ATOM 481 N PRO A 34 -4.394 7.250 4.851 1.00 0.00 N ATOM 482 CA PRO A 34 -4.987 8.517 4.459 1.00 0.00 C ATOM 483 C PRO A 34 -5.051 8.646 2.936 1.00 0.00 C ATOM 484 O PRO A 34 -4.083 8.339 2.243 1.00 0.00 O ATOM 485 CB PRO A 34 -4.113 9.578 5.108 1.00 0.00 C ATOM 486 CG PRO A 34 -2.803 8.887 5.450 1.00 0.00 C ATOM 487 CD PRO A 34 -3.024 7.387 5.336 1.00 0.00 C ATOM 0 HA PRO A 34 -6.022 8.616 4.787 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.947 10.416 4.430 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.587 9.981 6.003 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.013 9.209 4.772 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.484 9.150 6.459 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.312 6.933 4.646 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.894 6.893 6.299 1.00 0.00 H new ATOM 495 N ALA A 35 -6.202 9.100 2.460 1.00 0.00 N ATOM 496 CA ALA A 35 -6.405 9.272 1.032 1.00 0.00 C ATOM 497 C ALA A 35 -5.166 9.930 0.421 1.00 0.00 C ATOM 498 O ALA A 35 -4.659 9.476 -0.603 1.00 0.00 O ATOM 499 CB ALA A 35 -7.677 10.088 0.792 1.00 0.00 C ATOM 0 H ALA A 35 -7.003 9.354 3.038 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.540 8.307 0.544 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.830 10.217 -0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.532 9.564 1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.577 11.065 1.265 1.00 0.00 H new ATOM 505 N ASP A 36 -4.714 10.990 1.076 1.00 0.00 N ATOM 506 CA ASP A 36 -3.545 11.715 0.610 1.00 0.00 C ATOM 507 C ASP A 36 -2.394 10.731 0.390 1.00 0.00 C ATOM 508 O ASP A 36 -1.614 10.883 -0.549 1.00 0.00 O ATOM 509 CB ASP A 36 -3.091 12.750 1.641 1.00 0.00 C ATOM 510 CG ASP A 36 -2.917 12.212 3.063 1.00 0.00 C ATOM 511 OD1 ASP A 36 -1.979 11.453 3.348 1.00 0.00 O ATOM 512 OD2 ASP A 36 -3.807 12.609 3.909 1.00 0.00 O ATOM 0 H ASP A 36 -5.137 11.364 1.926 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.811 12.222 -0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.144 13.178 1.312 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -3.817 13.563 1.662 1.00 0.00 H new ATOM 518 N TRP A 37 -2.325 9.744 1.271 1.00 0.00 N ATOM 519 CA TRP A 37 -1.283 8.735 1.185 1.00 0.00 C ATOM 520 C TRP A 37 -1.239 8.223 -0.256 1.00 0.00 C ATOM 521 O TRP A 37 -2.278 8.057 -0.892 1.00 0.00 O ATOM 522 CB TRP A 37 -1.512 7.621 2.208 1.00 0.00 C ATOM 523 CG TRP A 37 -0.359 6.621 2.308 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.581 6.539 3.260 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.060 5.557 1.380 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.461 5.504 3.013 1.00 0.00 N ATOM 527 CE2 TRP A 37 1.058 4.888 1.834 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.713 5.173 0.196 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.621 3.795 1.165 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.138 4.078 -0.461 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.987 3.394 -0.017 1.00 0.00 C ATOM 0 H TRP A 37 -2.974 9.621 2.048 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.311 9.162 1.433 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.676 8.070 3.188 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.424 7.084 1.947 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.642 7.199 4.113 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.260 5.240 3.590 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.589 5.682 -0.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.498 3.288 1.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.601 3.742 -1.377 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.371 2.557 -0.581 1.00 0.00 H new ATOM 542 N VAL A 38 -0.024 7.987 -0.729 1.00 0.00 N ATOM 543 CA VAL A 38 0.170 7.497 -2.084 1.00 0.00 C ATOM 544 C VAL A 38 1.538 6.820 -2.186 1.00 0.00 C ATOM 545 O VAL A 38 2.483 7.216 -1.505 1.00 0.00 O ATOM 546 CB VAL A 38 -0.008 8.640 -3.084 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.479 9.046 -3.197 1.00 0.00 C ATOM 548 CG2 VAL A 38 0.864 9.840 -2.707 1.00 0.00 C ATOM 0 H VAL A 38 0.836 8.126 -0.198 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.582 6.748 -2.331 1.00 0.00 H new ATOM 0 HB VAL A 38 0.317 8.283 -4.061 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.578 9.861 -3.915 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.067 8.192 -3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.842 9.375 -2.223 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.718 10.639 -3.434 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.584 10.196 -1.716 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.912 9.541 -2.702 1.00 0.00 H new ATOM 558 N CYS A 39 1.601 5.811 -3.042 1.00 0.00 N ATOM 559 CA CYS A 39 2.839 5.076 -3.243 1.00 0.00 C ATOM 560 C CYS A 39 4.002 6.069 -3.185 1.00 0.00 C ATOM 561 O CYS A 39 4.239 6.808 -4.138 1.00 0.00 O ATOM 562 CB CYS A 39 2.824 4.290 -4.555 1.00 0.00 C ATOM 563 SG CYS A 39 4.460 3.684 -5.106 1.00 0.00 S ATOM 0 H CYS A 39 0.815 5.485 -3.605 1.00 0.00 H new ATOM 0 HA CYS A 39 2.957 4.334 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.155 3.437 -4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.405 4.923 -5.337 1.00 0.00 H new ATOM 0 HG CYS A 39 4.306 2.867 -6.105 1.00 0.00 H new ATOM 568 N PRO A 40 4.714 6.052 -2.027 1.00 0.00 N ATOM 569 CA PRO A 40 5.847 6.941 -1.832 1.00 0.00 C ATOM 570 C PRO A 40 7.063 6.462 -2.627 1.00 0.00 C ATOM 571 O PRO A 40 8.175 6.423 -2.104 1.00 0.00 O ATOM 572 CB PRO A 40 6.086 6.952 -0.331 1.00 0.00 C ATOM 573 CG PRO A 40 5.384 5.717 0.211 1.00 0.00 C ATOM 574 CD PRO A 40 4.462 5.190 -0.876 1.00 0.00 C ATOM 0 HA PRO A 40 5.657 7.950 -2.199 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.152 6.926 -0.105 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.686 7.859 0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.113 4.958 0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.815 5.964 1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.679 4.147 -1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.418 5.238 -0.567 1.00 0.00 H new ATOM 582 N VAL A 41 6.810 6.110 -3.879 1.00 0.00 N ATOM 583 CA VAL A 41 7.870 5.635 -4.752 1.00 0.00 C ATOM 584 C VAL A 41 7.717 6.281 -6.131 1.00 0.00 C ATOM 585 O VAL A 41 8.656 6.887 -6.644 1.00 0.00 O ATOM 586 CB VAL A 41 7.861 4.106 -4.803 1.00 0.00 C ATOM 587 CG1 VAL A 41 9.162 3.570 -5.403 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.611 3.513 -3.415 1.00 0.00 C ATOM 0 H VAL A 41 5.886 6.144 -4.310 1.00 0.00 H new ATOM 0 HA VAL A 41 8.845 5.927 -4.363 1.00 0.00 H new ATOM 0 HB VAL A 41 7.041 3.797 -5.452 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.130 2.481 -5.428 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.280 3.953 -6.417 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.005 3.894 -4.793 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.609 2.425 -3.479 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.399 3.835 -2.734 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.646 3.856 -3.041 1.00 0.00 H new ATOM 598 N CYS A 42 6.526 6.129 -6.691 1.00 0.00 N ATOM 599 CA CYS A 42 6.238 6.689 -8.000 1.00 0.00 C ATOM 600 C CYS A 42 5.235 7.830 -7.824 1.00 0.00 C ATOM 601 O CYS A 42 5.311 8.842 -8.520 1.00 0.00 O ATOM 602 CB CYS A 42 5.726 5.624 -8.972 1.00 0.00 C ATOM 603 SG CYS A 42 3.955 5.203 -8.786 1.00 0.00 S ATOM 0 H CYS A 42 5.749 5.626 -6.262 1.00 0.00 H new ATOM 0 HA CYS A 42 7.156 7.078 -8.441 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.898 5.970 -9.991 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.316 4.717 -8.839 1.00 0.00 H new ATOM 0 HG CYS A 42 3.578 4.460 -9.784 1.00 0.00 H new ATOM 608 N GLY A 43 4.317 7.629 -6.890 1.00 0.00 N ATOM 609 CA GLY A 43 3.299 8.629 -6.614 1.00 0.00 C ATOM 610 C GLY A 43 1.902 8.090 -6.926 1.00 0.00 C ATOM 611 O GLY A 43 0.952 8.859 -7.066 1.00 0.00 O ATOM 0 H GLY A 43 4.257 6.789 -6.315 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.352 8.928 -5.567 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.490 9.521 -7.210 1.00 0.00 H new ATOM 615 N ALA A 44 1.820 6.771 -7.026 1.00 0.00 N ATOM 616 CA ALA A 44 0.554 6.120 -7.320 1.00 0.00 C ATOM 617 C ALA A 44 -0.429 6.390 -6.179 1.00 0.00 C ATOM 618 O ALA A 44 -0.050 6.370 -5.009 1.00 0.00 O ATOM 619 CB ALA A 44 0.790 4.625 -7.545 1.00 0.00 C ATOM 0 H ALA A 44 2.609 6.136 -6.909 1.00 0.00 H new ATOM 0 HA ALA A 44 0.117 6.523 -8.234 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.159 4.136 -7.766 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.473 4.487 -8.383 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.224 4.186 -6.647 1.00 0.00 H new ATOM 625 N PRO A 45 -1.707 6.643 -6.570 1.00 0.00 N ATOM 626 CA PRO A 45 -2.748 6.916 -5.594 1.00 0.00 C ATOM 627 C PRO A 45 -3.183 5.633 -4.882 1.00 0.00 C ATOM 628 O PRO A 45 -3.236 4.567 -5.494 1.00 0.00 O ATOM 629 CB PRO A 45 -3.871 7.565 -6.388 1.00 0.00 C ATOM 630 CG PRO A 45 -3.612 7.210 -7.843 1.00 0.00 C ATOM 631 CD PRO A 45 -2.193 6.675 -7.947 1.00 0.00 C ATOM 0 HA PRO A 45 -2.412 7.575 -4.793 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.843 7.195 -6.063 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.877 8.646 -6.245 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.328 6.463 -8.187 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.737 8.087 -8.478 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.176 5.682 -8.396 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.572 7.318 -8.571 1.00 0.00 H new ATOM 639 N LYS A 46 -3.483 5.779 -3.600 1.00 0.00 N ATOM 640 CA LYS A 46 -3.911 4.645 -2.799 1.00 0.00 C ATOM 641 C LYS A 46 -5.135 3.999 -3.450 1.00 0.00 C ATOM 642 O LYS A 46 -5.477 2.858 -3.142 1.00 0.00 O ATOM 643 CB LYS A 46 -4.140 5.071 -1.347 1.00 0.00 C ATOM 644 CG LYS A 46 -5.525 5.697 -1.172 1.00 0.00 C ATOM 645 CD LYS A 46 -6.522 4.677 -0.619 1.00 0.00 C ATOM 646 CE LYS A 46 -6.447 4.608 0.908 1.00 0.00 C ATOM 647 NZ LYS A 46 -7.349 5.611 1.517 1.00 0.00 N ATOM 0 H LYS A 46 -3.438 6.665 -3.096 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.130 3.886 -2.765 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.042 4.206 -0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.373 5.786 -1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.460 6.550 -0.497 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.881 6.076 -2.130 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.532 4.948 -0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.314 3.694 -1.042 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.722 3.609 1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.423 4.785 1.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.942 5.944 2.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -7.462 6.416 0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -8.278 5.179 1.697 1.00 0.00 H new ATOM 660 N SER A 47 -5.761 4.755 -4.340 1.00 0.00 N ATOM 661 CA SER A 47 -6.940 4.271 -5.038 1.00 0.00 C ATOM 662 C SER A 47 -6.528 3.307 -6.152 1.00 0.00 C ATOM 663 O SER A 47 -7.356 2.556 -6.666 1.00 0.00 O ATOM 664 CB SER A 47 -7.755 5.430 -5.613 1.00 0.00 C ATOM 665 OG SER A 47 -9.097 5.429 -5.133 1.00 0.00 O ATOM 0 H SER A 47 -5.474 5.700 -4.594 1.00 0.00 H new ATOM 0 HA SER A 47 -7.569 3.742 -4.322 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.277 6.374 -5.351 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.759 5.366 -6.701 1.00 0.00 H new ATOM 0 HG SER A 47 -9.584 6.185 -5.522 1.00 0.00 H new ATOM 671 N GLU A 48 -5.249 3.359 -6.494 1.00 0.00 N ATOM 672 CA GLU A 48 -4.718 2.500 -7.538 1.00 0.00 C ATOM 673 C GLU A 48 -3.958 1.323 -6.922 1.00 0.00 C ATOM 674 O GLU A 48 -3.107 0.720 -7.573 1.00 0.00 O ATOM 675 CB GLU A 48 -3.822 3.289 -8.495 1.00 0.00 C ATOM 676 CG GLU A 48 -4.656 4.192 -9.407 1.00 0.00 C ATOM 677 CD GLU A 48 -3.769 4.910 -10.426 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.937 4.269 -11.085 1.00 0.00 O ATOM 679 OE2 GLU A 48 -3.969 6.181 -10.523 1.00 0.00 O ATOM 0 H GLU A 48 -4.565 3.983 -6.066 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.554 2.106 -8.116 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.117 3.894 -7.924 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.233 2.599 -9.100 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.406 3.596 -9.928 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.193 4.926 -8.806 1.00 0.00 H new ATOM 687 N PHE A 49 -4.294 1.031 -5.674 1.00 0.00 N ATOM 688 CA PHE A 49 -3.655 -0.063 -4.963 1.00 0.00 C ATOM 689 C PHE A 49 -4.586 -1.273 -4.867 1.00 0.00 C ATOM 690 O PHE A 49 -5.766 -1.130 -4.549 1.00 0.00 O ATOM 691 CB PHE A 49 -3.346 0.441 -3.551 1.00 0.00 C ATOM 692 CG PHE A 49 -1.915 0.950 -3.372 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.560 2.170 -3.858 1.00 0.00 C ATOM 694 CD2 PHE A 49 -0.996 0.183 -2.726 1.00 0.00 C ATOM 695 CE1 PHE A 49 -0.232 2.642 -3.691 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.332 0.655 -2.559 1.00 0.00 C ATOM 697 CZ PHE A 49 0.687 1.875 -3.045 1.00 0.00 C ATOM 0 H PHE A 49 -5.001 1.533 -5.137 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.753 -0.373 -5.491 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -4.040 1.244 -3.303 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.525 -0.366 -2.841 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -2.289 2.780 -4.371 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.277 -0.786 -2.340 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.049 3.611 -4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.061 0.045 -2.046 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.698 2.234 -2.918 1.00 0.00 H new ATOM 707 N GLU A 50 -4.021 -2.438 -5.148 1.00 0.00 N ATOM 708 CA GLU A 50 -4.785 -3.672 -5.098 1.00 0.00 C ATOM 709 C GLU A 50 -4.074 -4.702 -4.219 1.00 0.00 C ATOM 710 O GLU A 50 -2.845 -4.727 -4.156 1.00 0.00 O ATOM 711 CB GLU A 50 -5.027 -4.225 -6.504 1.00 0.00 C ATOM 712 CG GLU A 50 -5.533 -5.668 -6.447 1.00 0.00 C ATOM 713 CD GLU A 50 -6.353 -6.012 -7.692 1.00 0.00 C ATOM 714 OE1 GLU A 50 -6.171 -5.385 -8.746 1.00 0.00 O ATOM 715 OE2 GLU A 50 -7.203 -6.969 -7.538 1.00 0.00 O ATOM 0 H GLU A 50 -3.042 -2.553 -5.411 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.758 -3.456 -4.656 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -5.754 -3.601 -7.024 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.102 -4.183 -7.079 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -4.687 -6.351 -6.364 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.144 -5.808 -5.555 1.00 0.00 H new ATOM 723 N ALA A 51 -4.875 -5.528 -3.563 1.00 0.00 N ATOM 724 CA ALA A 51 -4.337 -6.557 -2.690 1.00 0.00 C ATOM 725 C ALA A 51 -3.918 -7.765 -3.531 1.00 0.00 C ATOM 726 O ALA A 51 -4.750 -8.385 -4.192 1.00 0.00 O ATOM 727 CB ALA A 51 -5.376 -6.920 -1.627 1.00 0.00 C ATOM 0 H ALA A 51 -5.893 -5.506 -3.619 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.451 -6.193 -2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.972 -7.692 -0.972 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.619 -6.035 -1.038 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.279 -7.292 -2.112 1.00 0.00 H new ATOM 733 N ALA A 52 -2.628 -8.062 -3.479 1.00 0.00 N ATOM 734 CA ALA A 52 -2.088 -9.184 -4.228 1.00 0.00 C ATOM 735 C ALA A 52 -2.614 -10.491 -3.631 1.00 0.00 C ATOM 736 O ALA A 52 -1.926 -11.510 -3.655 1.00 0.00 O ATOM 737 CB ALA A 52 -0.559 -9.114 -4.222 1.00 0.00 C ATOM 0 H ALA A 52 -1.941 -7.545 -2.930 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.412 -9.143 -5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -0.154 -9.956 -4.784 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.236 -8.181 -4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.197 -9.156 -3.195 1.00 0.00 H new