USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 Single : A 8 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.415) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0453 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 102:sc= 0.0364 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.82 K(o=-0.82,f=0.65) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 -12.027 -3.946 -13.989 1.00 0.00 N ATOM 74 CA CYS A 5 -11.788 -4.313 -12.600 1.00 0.00 C ATOM 75 C CYS A 5 -10.291 -4.379 -12.315 1.00 0.00 C ATOM 76 O CYS A 5 -9.581 -3.382 -12.448 1.00 0.00 O ATOM 77 CB CYS A 5 -12.424 -5.670 -12.306 1.00 0.00 C ATOM 78 SG CYS A 5 -14.152 -5.657 -12.840 1.00 0.00 S ATOM 0 HA CYS A 5 -12.236 -3.554 -11.959 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -11.878 -6.459 -12.824 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -12.364 -5.888 -11.240 1.00 0.00 H new ATOM 83 N ILE A 6 -9.824 -5.560 -11.927 1.00 0.00 N ATOM 84 CA ILE A 6 -8.413 -5.758 -11.627 1.00 0.00 C ATOM 85 C ILE A 6 -7.735 -6.549 -12.741 1.00 0.00 C ATOM 86 O ILE A 6 -6.520 -6.742 -12.726 1.00 0.00 O ATOM 87 CB ILE A 6 -8.255 -6.504 -10.288 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.369 -7.543 -10.123 1.00 0.00 C ATOM 89 CG2 ILE A 6 -8.351 -5.524 -9.114 1.00 0.00 C ATOM 90 CD1 ILE A 6 -9.284 -8.594 -11.227 1.00 0.00 C ATOM 0 H ILE A 6 -10.402 -6.393 -11.813 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.937 -4.780 -11.551 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.280 -6.991 -10.293 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.286 -8.023 -9.148 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.341 -7.051 -10.154 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.237 -6.068 -8.176 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.562 -4.777 -9.198 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.322 -5.029 -9.131 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.082 -9.325 -11.096 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.390 -8.111 -12.198 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.319 -9.098 -11.176 1.00 0.00 H new ATOM 102 N ALA A 7 -8.526 -7.002 -13.706 1.00 0.00 N ATOM 103 CA ALA A 7 -7.982 -7.766 -14.820 1.00 0.00 C ATOM 104 C ALA A 7 -7.604 -9.176 -14.372 1.00 0.00 C ATOM 105 O ALA A 7 -8.072 -10.163 -14.939 1.00 0.00 O ATOM 106 CB ALA A 7 -6.747 -7.057 -15.376 1.00 0.00 C ATOM 0 H ALA A 7 -9.535 -6.856 -13.740 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.744 -7.839 -15.596 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.342 -7.631 -16.209 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.024 -6.061 -15.722 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.993 -6.972 -14.594 1.00 0.00 H new ATOM 112 N LYS A 8 -6.751 -9.261 -13.355 1.00 0.00 N ATOM 113 CA LYS A 8 -6.315 -10.557 -12.843 1.00 0.00 C ATOM 114 C LYS A 8 -7.512 -11.470 -12.596 1.00 0.00 C ATOM 115 O LYS A 8 -7.354 -12.677 -12.414 1.00 0.00 O ATOM 116 CB LYS A 8 -5.536 -10.372 -11.537 1.00 0.00 C ATOM 117 CG LYS A 8 -4.520 -9.239 -11.695 1.00 0.00 C ATOM 118 CD LYS A 8 -3.685 -9.468 -12.955 1.00 0.00 C ATOM 119 CE LYS A 8 -2.401 -8.640 -12.876 1.00 0.00 C ATOM 120 NZ LYS A 8 -2.737 -7.240 -12.491 1.00 0.00 N ATOM 0 H LYS A 8 -6.351 -8.456 -12.873 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.669 -11.018 -13.590 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.223 -10.145 -10.722 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.024 -11.298 -11.274 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.036 -8.281 -11.758 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.871 -9.195 -10.820 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.442 -10.526 -13.055 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.257 -9.187 -13.839 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.719 -9.076 -12.146 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.888 -8.651 -13.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.948 -6.612 -12.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.595 -6.938 -12.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.903 -7.192 -11.465 1.00 0.00 H new ATOM 134 N ASP A 9 -8.705 -10.886 -12.593 1.00 0.00 N ATOM 135 CA ASP A 9 -9.923 -11.656 -12.367 1.00 0.00 C ATOM 136 C ASP A 9 -9.871 -12.354 -11.010 1.00 0.00 C ATOM 137 O ASP A 9 -10.517 -11.922 -10.055 1.00 0.00 O ATOM 138 CB ASP A 9 -10.097 -12.694 -13.476 1.00 0.00 C ATOM 139 CG ASP A 9 -9.905 -12.036 -14.838 1.00 0.00 C ATOM 140 OD1 ASP A 9 -10.619 -11.090 -15.123 1.00 0.00 O ATOM 141 OD2 ASP A 9 -9.046 -12.489 -15.578 1.00 0.00 O ATOM 0 H ASP A 9 -8.855 -9.888 -12.743 1.00 0.00 H new ATOM 0 HA ASP A 9 -10.772 -10.972 -12.376 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.375 -13.501 -13.347 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.089 -13.141 -13.415 1.00 0.00 H new ATOM 146 N TYR A 10 -9.099 -13.434 -10.935 1.00 0.00 N ATOM 147 CA TYR A 10 -8.964 -14.188 -9.693 1.00 0.00 C ATOM 148 C TYR A 10 -7.577 -13.985 -9.093 1.00 0.00 C ATOM 149 O TYR A 10 -6.659 -13.526 -9.773 1.00 0.00 O ATOM 150 CB TYR A 10 -9.188 -15.675 -9.963 1.00 0.00 C ATOM 151 CG TYR A 10 -10.652 -15.918 -10.234 1.00 0.00 C ATOM 152 CD1 TYR A 10 -11.200 -15.576 -11.476 1.00 0.00 C ATOM 153 CD2 TYR A 10 -11.462 -16.483 -9.244 1.00 0.00 C ATOM 154 CE1 TYR A 10 -12.558 -15.801 -11.729 1.00 0.00 C ATOM 155 CE2 TYR A 10 -12.820 -16.709 -9.495 1.00 0.00 C ATOM 156 CZ TYR A 10 -13.369 -16.368 -10.736 1.00 0.00 C ATOM 157 OH TYR A 10 -14.709 -16.592 -10.982 1.00 0.00 O ATOM 0 H TYR A 10 -8.559 -13.806 -11.717 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.711 -13.828 -8.986 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.590 -15.995 -10.816 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.862 -16.265 -9.106 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.574 -15.138 -12.240 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.039 -16.745 -8.285 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -12.980 -15.538 -12.688 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.445 -17.147 -8.730 1.00 0.00 H new ATOM 0 HH TYR A 10 -15.125 -16.991 -10.189 1.00 0.00 H new ATOM 167 N GLY A 11 -7.433 -14.332 -7.816 1.00 0.00 N ATOM 168 CA GLY A 11 -6.149 -14.185 -7.135 1.00 0.00 C ATOM 169 C GLY A 11 -6.202 -13.056 -6.110 1.00 0.00 C ATOM 170 O GLY A 11 -7.272 -12.696 -5.631 1.00 0.00 O ATOM 0 H GLY A 11 -8.181 -14.713 -7.237 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.887 -15.120 -6.639 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.366 -13.981 -7.866 1.00 0.00 H new ATOM 174 N ARG A 12 -5.040 -12.504 -5.778 1.00 0.00 N ATOM 175 CA ARG A 12 -4.972 -11.420 -4.803 1.00 0.00 C ATOM 176 C ARG A 12 -6.135 -10.448 -4.988 1.00 0.00 C ATOM 177 O ARG A 12 -6.409 -9.996 -6.100 1.00 0.00 O ATOM 178 CB ARG A 12 -3.650 -10.667 -4.951 1.00 0.00 C ATOM 179 CG ARG A 12 -3.517 -9.636 -3.827 1.00 0.00 C ATOM 180 CD ARG A 12 -2.252 -9.926 -3.018 1.00 0.00 C ATOM 181 NE ARG A 12 -2.367 -11.213 -2.343 1.00 0.00 N ATOM 182 CZ ARG A 12 -3.072 -11.341 -1.223 1.00 0.00 C ATOM 183 NH1 ARG A 12 -3.159 -12.504 -0.636 1.00 0.00 N ATOM 184 NH2 ARG A 12 -3.677 -10.305 -0.711 1.00 0.00 N ATOM 0 H ARG A 12 -4.139 -12.786 -6.165 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.036 -11.855 -3.806 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.815 -11.367 -4.916 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.609 -10.170 -5.920 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.472 -8.630 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.393 -9.673 -3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.384 -9.930 -3.677 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.092 -9.136 -2.284 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.899 -12.029 -2.737 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.686 -13.314 -1.037 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.700 -12.602 0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.609 -9.397 -1.170 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.218 -10.403 0.148 1.00 0.00 H new ATOM 198 N CYS A 13 -6.817 -10.132 -3.891 1.00 0.00 N ATOM 199 CA CYS A 13 -7.949 -9.212 -3.945 1.00 0.00 C ATOM 200 C CYS A 13 -8.192 -8.581 -2.580 1.00 0.00 C ATOM 201 O CYS A 13 -7.490 -8.878 -1.615 1.00 0.00 O ATOM 202 CB CYS A 13 -9.208 -9.957 -4.395 1.00 0.00 C ATOM 203 SG CYS A 13 -9.562 -11.301 -3.235 1.00 0.00 S ATOM 0 H CYS A 13 -6.608 -10.496 -2.961 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.717 -8.424 -4.662 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.053 -9.270 -4.441 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.067 -10.357 -5.399 1.00 0.00 H new ATOM 208 N LYS A 14 -9.191 -7.708 -2.507 1.00 0.00 N ATOM 209 CA LYS A 14 -9.520 -7.043 -1.252 1.00 0.00 C ATOM 210 C LYS A 14 -10.941 -6.487 -1.299 1.00 0.00 C ATOM 211 O LYS A 14 -11.243 -5.593 -2.088 1.00 0.00 O ATOM 212 CB LYS A 14 -8.534 -5.906 -0.985 1.00 0.00 C ATOM 213 CG LYS A 14 -7.644 -6.268 0.206 1.00 0.00 C ATOM 214 CD LYS A 14 -6.587 -5.182 0.403 1.00 0.00 C ATOM 215 CE LYS A 14 -5.696 -5.544 1.593 1.00 0.00 C ATOM 216 NZ LYS A 14 -4.540 -4.607 1.654 1.00 0.00 N ATOM 0 H LYS A 14 -9.783 -7.446 -3.295 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.453 -7.775 -0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.921 -5.727 -1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.075 -4.982 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.248 -6.369 1.107 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.163 -7.231 0.035 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.983 -5.080 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.068 -4.219 0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.269 -5.491 2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.341 -6.570 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.935 -4.854 2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.989 -4.678 0.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.888 -3.633 1.766 1.00 0.00 H new ATOM 230 N TRP A 15 -11.808 -7.022 -0.445 1.00 0.00 N ATOM 231 CA TRP A 15 -13.195 -6.572 -0.399 1.00 0.00 C ATOM 232 C TRP A 15 -13.268 -5.074 -0.136 1.00 0.00 C ATOM 233 O TRP A 15 -14.098 -4.370 -0.714 1.00 0.00 O ATOM 234 CB TRP A 15 -13.950 -7.319 0.700 1.00 0.00 C ATOM 235 CG TRP A 15 -14.939 -8.250 0.077 1.00 0.00 C ATOM 236 CD1 TRP A 15 -14.941 -9.591 0.233 1.00 0.00 C ATOM 237 CD2 TRP A 15 -16.061 -7.937 -0.798 1.00 0.00 C ATOM 238 NE1 TRP A 15 -15.995 -10.124 -0.486 1.00 0.00 N ATOM 239 CE2 TRP A 15 -16.716 -9.143 -1.140 1.00 0.00 C ATOM 240 CE3 TRP A 15 -16.570 -6.735 -1.321 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -17.837 -9.158 -1.972 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -17.697 -6.745 -2.160 1.00 0.00 C ATOM 243 CH2 TRP A 15 -18.329 -7.954 -2.483 1.00 0.00 C ATOM 0 H TRP A 15 -11.578 -7.761 0.219 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.654 -6.782 -1.365 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -13.251 -7.877 1.322 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.461 -6.610 1.352 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -14.234 -10.156 0.823 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -16.214 -11.119 -0.528 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -16.092 -5.798 -1.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -18.320 -10.092 -2.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -18.078 -5.816 -2.558 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -19.196 -7.955 -3.127 1.00 0.00 H new ATOM 254 N GLY A 16 -12.398 -4.597 0.741 1.00 0.00 N ATOM 255 CA GLY A 16 -12.369 -3.179 1.084 1.00 0.00 C ATOM 256 C GLY A 16 -11.274 -2.449 0.316 1.00 0.00 C ATOM 257 O GLY A 16 -10.741 -1.443 0.782 1.00 0.00 O ATOM 0 H GLY A 16 -11.705 -5.166 1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.336 -2.728 0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.204 -3.065 2.155 1.00 0.00 H new ATOM 261 N GLY A 17 -10.944 -2.959 -0.865 1.00 0.00 N ATOM 262 CA GLY A 17 -9.914 -2.339 -1.687 1.00 0.00 C ATOM 263 C GLY A 17 -10.228 -2.505 -3.165 1.00 0.00 C ATOM 264 O GLY A 17 -10.700 -1.574 -3.815 1.00 0.00 O ATOM 0 H GLY A 17 -11.370 -3.792 -1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.838 -1.279 -1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.946 -2.788 -1.464 1.00 0.00 H new ATOM 268 N THR A 18 -9.962 -3.689 -3.697 1.00 0.00 N ATOM 269 CA THR A 18 -10.222 -3.940 -5.108 1.00 0.00 C ATOM 270 C THR A 18 -11.638 -4.486 -5.322 1.00 0.00 C ATOM 271 O THR A 18 -12.164 -5.202 -4.469 1.00 0.00 O ATOM 272 CB THR A 18 -9.208 -4.939 -5.656 1.00 0.00 C ATOM 273 OG1 THR A 18 -9.105 -6.045 -4.768 1.00 0.00 O ATOM 274 CG2 THR A 18 -7.847 -4.261 -5.794 1.00 0.00 C ATOM 0 H THR A 18 -9.573 -4.480 -3.184 1.00 0.00 H new ATOM 0 HA THR A 18 -10.131 -2.992 -5.639 1.00 0.00 H new ATOM 0 HB THR A 18 -9.535 -5.291 -6.634 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.612 -6.802 -5.128 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.123 -4.975 -6.186 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.929 -3.416 -6.477 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.516 -3.907 -4.818 1.00 0.00 H new ATOM 282 N PRO A 19 -12.258 -4.180 -6.442 1.00 0.00 N ATOM 283 CA PRO A 19 -13.633 -4.673 -6.756 1.00 0.00 C ATOM 284 C PRO A 19 -13.654 -6.159 -7.099 1.00 0.00 C ATOM 285 O PRO A 19 -14.632 -6.858 -6.833 1.00 0.00 O ATOM 286 CB PRO A 19 -14.053 -3.834 -7.965 1.00 0.00 C ATOM 287 CG PRO A 19 -12.778 -3.437 -8.630 1.00 0.00 C ATOM 288 CD PRO A 19 -11.727 -3.331 -7.529 1.00 0.00 C ATOM 0 HA PRO A 19 -14.303 -4.571 -5.903 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -14.687 -4.408 -8.641 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -14.625 -2.959 -7.657 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -12.484 -4.175 -9.376 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -12.892 -2.486 -9.150 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -10.754 -3.684 -7.871 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -11.595 -2.300 -7.201 1.00 0.00 H new ATOM 296 N CYS A 20 -12.571 -6.630 -7.697 1.00 0.00 N ATOM 297 CA CYS A 20 -12.471 -8.032 -8.084 1.00 0.00 C ATOM 298 C CYS A 20 -13.606 -8.403 -9.029 1.00 0.00 C ATOM 299 O CYS A 20 -14.659 -8.868 -8.591 1.00 0.00 O ATOM 300 CB CYS A 20 -12.523 -8.929 -6.847 1.00 0.00 C ATOM 301 SG CYS A 20 -12.033 -10.611 -7.308 1.00 0.00 S ATOM 0 H CYS A 20 -11.752 -6.067 -7.925 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.519 -8.179 -8.594 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.858 -8.543 -6.075 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -13.529 -8.933 -6.428 1.00 0.00 H new ATOM 306 N CYS A 21 -13.385 -8.186 -10.324 1.00 0.00 N ATOM 307 CA CYS A 21 -14.404 -8.498 -11.331 1.00 0.00 C ATOM 308 C CYS A 21 -15.159 -9.776 -10.959 1.00 0.00 C ATOM 309 O CYS A 21 -16.295 -9.720 -10.485 1.00 0.00 O ATOM 310 CB CYS A 21 -13.757 -8.671 -12.711 1.00 0.00 C ATOM 311 SG CYS A 21 -14.372 -7.397 -13.844 1.00 0.00 S ATOM 0 H CYS A 21 -12.520 -7.799 -10.701 1.00 0.00 H new ATOM 0 HA CYS A 21 -15.109 -7.667 -11.365 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.673 -8.601 -12.625 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.982 -9.661 -13.107 1.00 0.00 H new ATOM 316 N ARG A 22 -14.523 -10.923 -11.173 1.00 0.00 N ATOM 317 CA ARG A 22 -15.147 -12.201 -10.855 1.00 0.00 C ATOM 318 C ARG A 22 -14.636 -12.728 -9.520 1.00 0.00 C ATOM 319 O ARG A 22 -13.744 -12.138 -8.910 1.00 0.00 O ATOM 320 CB ARG A 22 -14.839 -13.219 -11.956 1.00 0.00 C ATOM 321 CG ARG A 22 -16.068 -13.401 -12.851 1.00 0.00 C ATOM 322 CD ARG A 22 -16.435 -12.064 -13.495 1.00 0.00 C ATOM 323 NE ARG A 22 -17.647 -11.525 -12.888 1.00 0.00 N ATOM 324 CZ ARG A 22 -18.841 -12.032 -13.175 1.00 0.00 C ATOM 325 NH1 ARG A 22 -19.912 -11.533 -12.619 1.00 0.00 N ATOM 326 NH2 ARG A 22 -18.944 -13.028 -14.012 1.00 0.00 N ATOM 0 H ARG A 22 -13.583 -10.994 -11.562 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.225 -12.051 -10.787 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.991 -12.880 -12.551 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.556 -14.174 -11.513 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.862 -14.143 -13.622 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.906 -13.776 -12.263 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.614 -11.357 -13.374 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.585 -12.198 -14.566 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.577 -10.746 -12.233 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -19.832 -10.755 -11.965 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -20.829 -11.922 -12.839 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.107 -13.418 -14.446 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -19.861 -13.417 -14.232 1.00 0.00 H new ATOM 340 N GLY A 23 -15.206 -13.841 -9.070 1.00 0.00 N ATOM 341 CA GLY A 23 -14.798 -14.438 -7.805 1.00 0.00 C ATOM 342 C GLY A 23 -14.805 -13.401 -6.689 1.00 0.00 C ATOM 343 O GLY A 23 -13.752 -12.936 -6.254 1.00 0.00 O ATOM 0 H GLY A 23 -15.946 -14.344 -9.559 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -15.471 -15.257 -7.551 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.800 -14.865 -7.904 1.00 0.00 H new ATOM 347 N ARG A 24 -15.998 -13.043 -6.230 1.00 0.00 N ATOM 348 CA ARG A 24 -16.129 -12.060 -5.164 1.00 0.00 C ATOM 349 C ARG A 24 -15.866 -12.706 -3.809 1.00 0.00 C ATOM 350 O ARG A 24 -16.115 -12.101 -2.766 1.00 0.00 O ATOM 351 CB ARG A 24 -17.535 -11.455 -5.181 1.00 0.00 C ATOM 352 CG ARG A 24 -18.556 -12.525 -4.788 1.00 0.00 C ATOM 353 CD ARG A 24 -19.903 -12.210 -5.440 1.00 0.00 C ATOM 354 NE ARG A 24 -19.773 -12.210 -6.892 1.00 0.00 N ATOM 355 CZ ARG A 24 -19.623 -13.344 -7.569 1.00 0.00 C ATOM 356 NH1 ARG A 24 -19.508 -13.319 -8.869 1.00 0.00 N ATOM 357 NH2 ARG A 24 -19.591 -14.484 -6.933 1.00 0.00 N ATOM 0 H ARG A 24 -16.882 -13.416 -6.577 1.00 0.00 H new ATOM 0 HA ARG A 24 -15.394 -11.272 -5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -17.589 -10.614 -4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -17.763 -11.066 -6.173 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -18.208 -13.508 -5.105 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -18.664 -12.559 -3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -20.644 -12.948 -5.134 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -20.261 -11.238 -5.100 1.00 0.00 H new ATOM 0 HE ARG A 24 -19.798 -11.324 -7.397 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -19.533 -12.429 -9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.393 -14.190 -9.388 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.681 -14.504 -5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -19.476 -15.354 -7.452 1.00 0.00 H new ATOM 371 N GLY A 25 -15.360 -13.937 -3.827 1.00 0.00 N ATOM 372 CA GLY A 25 -15.071 -14.643 -2.586 1.00 0.00 C ATOM 373 C GLY A 25 -13.710 -14.235 -2.032 1.00 0.00 C ATOM 374 O GLY A 25 -12.884 -15.082 -1.695 1.00 0.00 O ATOM 0 H GLY A 25 -15.145 -14.459 -4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -15.847 -14.427 -1.851 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -15.089 -15.719 -2.762 1.00 0.00 H new ATOM 378 N CYS A 26 -13.482 -12.929 -1.940 1.00 0.00 N ATOM 379 CA CYS A 26 -12.216 -12.421 -1.422 1.00 0.00 C ATOM 380 C CYS A 26 -12.095 -12.717 0.067 1.00 0.00 C ATOM 381 O CYS A 26 -12.519 -11.924 0.906 1.00 0.00 O ATOM 382 CB CYS A 26 -12.123 -10.911 -1.663 1.00 0.00 C ATOM 383 SG CYS A 26 -10.389 -10.386 -1.637 1.00 0.00 S ATOM 0 H CYS A 26 -14.150 -12.209 -2.214 1.00 0.00 H new ATOM 0 HA CYS A 26 -11.399 -12.919 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -12.574 -10.659 -2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -12.685 -10.377 -0.897 1.00 0.00 H new ATOM 388 N ILE A 27 -11.512 -13.869 0.382 1.00 0.00 N ATOM 389 CA ILE A 27 -11.336 -14.270 1.770 1.00 0.00 C ATOM 390 C ILE A 27 -9.887 -14.077 2.199 1.00 0.00 C ATOM 391 O ILE A 27 -8.968 -14.227 1.396 1.00 0.00 O ATOM 392 CB ILE A 27 -11.738 -15.731 1.946 1.00 0.00 C ATOM 393 CG1 ILE A 27 -11.661 -16.108 3.430 1.00 0.00 C ATOM 394 CG2 ILE A 27 -10.791 -16.615 1.145 1.00 0.00 C ATOM 395 CD1 ILE A 27 -12.128 -17.554 3.621 1.00 0.00 C ATOM 0 H ILE A 27 -11.156 -14.537 -0.302 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.973 -13.645 2.396 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.758 -15.874 1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -10.639 -15.995 3.791 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -12.283 -15.434 4.019 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -11.076 -17.660 1.269 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -10.847 -16.346 0.090 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.771 -16.472 1.502 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.072 -17.818 4.677 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -13.158 -17.652 3.277 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.488 -18.222 3.045 1.00 0.00 H new ATOM 407 N CYS A 28 -9.698 -13.749 3.469 1.00 0.00 N ATOM 408 CA CYS A 28 -8.359 -13.533 4.009 1.00 0.00 C ATOM 409 C CYS A 28 -8.133 -14.389 5.251 1.00 0.00 C ATOM 410 O CYS A 28 -9.079 -14.910 5.841 1.00 0.00 O ATOM 411 CB CYS A 28 -8.168 -12.057 4.366 1.00 0.00 C ATOM 412 SG CYS A 28 -8.792 -11.022 3.019 1.00 0.00 S ATOM 0 H CYS A 28 -10.452 -13.626 4.145 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.634 -13.820 3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.696 -11.825 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.112 -11.848 4.540 1.00 0.00 H new ATOM 417 N SER A 29 -6.870 -14.528 5.639 1.00 0.00 N ATOM 418 CA SER A 29 -6.522 -15.323 6.813 1.00 0.00 C ATOM 419 C SER A 29 -6.914 -14.589 8.088 1.00 0.00 C ATOM 420 O SER A 29 -7.229 -13.400 8.057 1.00 0.00 O ATOM 421 CB SER A 29 -5.022 -15.608 6.829 1.00 0.00 C ATOM 422 OG SER A 29 -4.763 -16.808 6.115 1.00 0.00 O ATOM 0 H SER A 29 -6.074 -14.104 5.162 1.00 0.00 H new ATOM 0 HA SER A 29 -7.068 -16.265 6.764 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.478 -14.778 6.377 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.669 -15.699 7.856 1.00 0.00 H new ATOM 0 HG SER A 29 -3.800 -16.992 6.123 1.00 0.00 H new ATOM 428 N ILE A 30 -6.895 -15.305 9.210 1.00 0.00 N ATOM 429 CA ILE A 30 -7.254 -14.709 10.489 1.00 0.00 C ATOM 430 C ILE A 30 -6.467 -13.425 10.724 1.00 0.00 C ATOM 431 O ILE A 30 -6.929 -12.522 11.422 1.00 0.00 O ATOM 432 CB ILE A 30 -6.984 -15.702 11.622 1.00 0.00 C ATOM 433 CG1 ILE A 30 -7.432 -15.110 12.967 1.00 0.00 C ATOM 434 CG2 ILE A 30 -5.491 -16.017 11.679 1.00 0.00 C ATOM 435 CD1 ILE A 30 -8.940 -14.848 12.942 1.00 0.00 C ATOM 0 H ILE A 30 -6.637 -16.291 9.257 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.316 -14.465 10.471 1.00 0.00 H new ATOM 0 HB ILE A 30 -7.547 -16.616 11.431 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -7.186 -15.797 13.777 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.896 -14.182 13.163 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.299 -16.724 12.486 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.175 -16.453 10.731 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.932 -15.099 11.860 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -9.252 -14.428 13.898 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.174 -14.144 12.143 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -9.469 -15.785 12.767 1.00 0.00 H new ATOM 447 N MET A 31 -5.275 -13.353 10.145 1.00 0.00 N ATOM 448 CA MET A 31 -4.431 -12.177 10.307 1.00 0.00 C ATOM 449 C MET A 31 -4.879 -11.062 9.371 1.00 0.00 C ATOM 450 O MET A 31 -4.785 -9.881 9.704 1.00 0.00 O ATOM 451 CB MET A 31 -2.974 -12.541 10.014 1.00 0.00 C ATOM 452 CG MET A 31 -2.653 -13.906 10.629 1.00 0.00 C ATOM 453 SD MET A 31 -0.877 -14.017 10.959 1.00 0.00 S ATOM 454 CE MET A 31 -0.403 -14.796 9.396 1.00 0.00 C ATOM 0 H MET A 31 -4.874 -14.089 9.564 1.00 0.00 H new ATOM 0 HA MET A 31 -4.519 -11.826 11.335 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.804 -12.567 8.938 1.00 0.00 H new ATOM 0 HB3 MET A 31 -2.309 -11.781 10.424 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.215 -14.041 11.553 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.958 -14.703 9.951 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.675 -14.960 9.383 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.917 -15.752 9.295 1.00 0.00 H new ATOM 0 HE3 MET A 31 -0.681 -14.146 8.566 1.00 0.00 H new ATOM 464 N GLY A 32 -5.367 -11.447 8.198 1.00 0.00 N ATOM 465 CA GLY A 32 -5.828 -10.474 7.217 1.00 0.00 C ATOM 466 C GLY A 32 -4.676 -10.003 6.336 1.00 0.00 C ATOM 467 O GLY A 32 -4.295 -8.833 6.370 1.00 0.00 O ATOM 0 H GLY A 32 -5.453 -12.420 7.905 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.607 -10.917 6.597 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.274 -9.620 7.727 1.00 0.00 H new ATOM 471 N THR A 33 -4.124 -10.921 5.548 1.00 0.00 N ATOM 472 CA THR A 33 -3.013 -10.587 4.663 1.00 0.00 C ATOM 473 C THR A 33 -3.032 -11.469 3.419 1.00 0.00 C ATOM 474 O THR A 33 -2.573 -11.062 2.351 1.00 0.00 O ATOM 475 CB THR A 33 -1.685 -10.770 5.401 1.00 0.00 C ATOM 476 OG1 THR A 33 -0.610 -10.535 4.502 1.00 0.00 O ATOM 477 CG2 THR A 33 -1.592 -12.196 5.947 1.00 0.00 C ATOM 0 H THR A 33 -4.425 -11.895 5.504 1.00 0.00 H new ATOM 0 HA THR A 33 -3.118 -9.546 4.356 1.00 0.00 H new ATOM 0 HB THR A 33 -1.630 -10.063 6.229 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.242 -10.650 4.973 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.645 -12.324 6.472 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.417 -12.376 6.637 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.648 -12.906 5.122 1.00 0.00 H new ATOM 485 N ASN A 34 -3.562 -12.677 3.564 1.00 0.00 N ATOM 486 CA ASN A 34 -3.632 -13.608 2.445 1.00 0.00 C ATOM 487 C ASN A 34 -4.979 -13.494 1.741 1.00 0.00 C ATOM 488 O ASN A 34 -5.686 -14.486 1.567 1.00 0.00 O ATOM 489 CB ASN A 34 -3.433 -15.039 2.946 1.00 0.00 C ATOM 490 CG ASN A 34 -3.119 -15.962 1.773 1.00 0.00 C ATOM 491 OD1 ASN A 34 -3.981 -16.214 0.931 1.00 0.00 O ATOM 492 ND2 ASN A 34 -1.928 -16.484 1.667 1.00 0.00 N ATOM 0 H ASN A 34 -3.947 -13.033 4.439 1.00 0.00 H new ATOM 0 HA ASN A 34 -2.842 -13.359 1.736 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.620 -15.070 3.672 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.331 -15.382 3.459 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.710 -17.102 0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -1.215 -16.274 2.366 1.00 0.00 H new ATOM 499 N CYS A 35 -5.330 -12.276 1.340 1.00 0.00 N ATOM 500 CA CYS A 35 -6.598 -12.048 0.657 1.00 0.00 C ATOM 501 C CYS A 35 -6.531 -12.546 -0.785 1.00 0.00 C ATOM 502 O CYS A 35 -5.708 -12.083 -1.574 1.00 0.00 O ATOM 503 CB CYS A 35 -6.944 -10.561 0.670 1.00 0.00 C ATOM 504 SG CYS A 35 -7.166 -10.008 2.379 1.00 0.00 S ATOM 0 H CYS A 35 -4.761 -11.440 1.474 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.374 -12.603 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.150 -9.988 0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.855 -10.384 0.098 1.00 0.00 H new ATOM 509 N GLU A 36 -7.405 -13.491 -1.124 1.00 0.00 N ATOM 510 CA GLU A 36 -7.438 -14.043 -2.476 1.00 0.00 C ATOM 511 C GLU A 36 -8.876 -14.155 -2.976 1.00 0.00 C ATOM 512 O GLU A 36 -9.773 -14.552 -2.231 1.00 0.00 O ATOM 513 CB GLU A 36 -6.779 -15.423 -2.492 1.00 0.00 C ATOM 514 CG GLU A 36 -5.259 -15.262 -2.552 1.00 0.00 C ATOM 515 CD GLU A 36 -4.584 -16.609 -2.315 1.00 0.00 C ATOM 516 OE1 GLU A 36 -5.113 -17.385 -1.537 1.00 0.00 O ATOM 517 OE2 GLU A 36 -3.548 -16.844 -2.914 1.00 0.00 O ATOM 0 H GLU A 36 -8.095 -13.888 -0.486 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.889 -13.371 -3.136 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -7.061 -15.983 -1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -7.129 -15.995 -3.351 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.965 -14.864 -3.523 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -4.931 -14.544 -1.801 1.00 0.00 H new ATOM 524 N CYS A 37 -9.081 -13.801 -4.242 1.00 0.00 N ATOM 525 CA CYS A 37 -10.406 -13.860 -4.847 1.00 0.00 C ATOM 526 C CYS A 37 -10.693 -15.263 -5.344 1.00 0.00 C ATOM 527 O CYS A 37 -10.151 -15.689 -6.365 1.00 0.00 O ATOM 528 CB CYS A 37 -10.501 -12.877 -6.017 1.00 0.00 C ATOM 529 SG CYS A 37 -11.562 -11.487 -5.551 1.00 0.00 S ATOM 0 H CYS A 37 -8.346 -13.471 -4.867 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.141 -13.588 -4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.508 -12.517 -6.285 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.906 -13.379 -6.896 1.00 0.00 H new ATOM 534 N LYS A 38 -11.544 -15.976 -4.612 1.00 0.00 N ATOM 535 CA LYS A 38 -11.896 -17.342 -4.984 1.00 0.00 C ATOM 536 C LYS A 38 -13.352 -17.413 -5.458 1.00 0.00 C ATOM 537 O LYS A 38 -14.198 -16.637 -5.000 1.00 0.00 O ATOM 538 CB LYS A 38 -11.698 -18.277 -3.785 1.00 0.00 C ATOM 539 CG LYS A 38 -12.398 -17.700 -2.557 1.00 0.00 C ATOM 540 CD LYS A 38 -12.966 -18.838 -1.706 1.00 0.00 C ATOM 541 CE LYS A 38 -13.660 -18.252 -0.476 1.00 0.00 C ATOM 542 NZ LYS A 38 -15.125 -18.506 -0.567 1.00 0.00 N ATOM 0 H LYS A 38 -11.999 -15.634 -3.765 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.246 -17.656 -5.800 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.099 -19.265 -4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.634 -18.403 -3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.695 -17.109 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -13.199 -17.028 -2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.673 -19.427 -2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.166 -19.512 -1.400 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.257 -18.702 0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.469 -17.181 -0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.599 -18.108 0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.503 -18.057 -1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.298 -19.531 -0.608 1.00 0.00 H new ATOM 556 N PRO A 39 -13.662 -18.325 -6.357 1.00 0.00 N ATOM 557 CA PRO A 39 -15.050 -18.497 -6.884 1.00 0.00 C ATOM 558 C PRO A 39 -16.013 -18.998 -5.807 1.00 0.00 C ATOM 559 O PRO A 39 -16.701 -18.208 -5.161 1.00 0.00 O ATOM 560 CB PRO A 39 -14.897 -19.534 -8.004 1.00 0.00 C ATOM 561 CG PRO A 39 -13.641 -20.273 -7.693 1.00 0.00 C ATOM 562 CD PRO A 39 -12.728 -19.285 -6.976 1.00 0.00 C ATOM 0 HA PRO A 39 -15.473 -17.554 -7.231 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -15.752 -20.209 -8.034 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -14.837 -19.052 -8.980 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -13.846 -21.140 -7.064 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.173 -20.644 -8.605 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -12.111 -19.782 -6.227 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -12.049 -18.791 -7.671 1.00 0.00 H new