USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 169 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 CYS SG : rot -152:sc= -0.709 USER MOD Set 1.2: A 14 THR OG1 : rot 145:sc= 0.919 USER MOD Set 1.3: A 17 CYS SG : rot 177:sc= -0.322 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.0478 K(o=1.8,f=-3.9!) USER MOD Set 1.5: A 36 CYS SG : rot -22:sc= 1.88 USER MOD Single : A 20 SER OG : rot 118:sc= 1.26 USER MOD Single : A 22 HIS : no HE2:sc= -6.95! C(o=-6.9!,f=-6.8!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0649 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 2.826 3.681 -1.619 1.00 0.00 N ATOM 151 CA CYS A 12 2.840 3.454 -0.188 1.00 0.00 C ATOM 152 C CYS A 12 4.166 2.832 0.275 1.00 0.00 C ATOM 153 O CYS A 12 5.023 2.495 -0.546 1.00 0.00 O ATOM 154 CB CYS A 12 1.667 2.547 0.160 1.00 0.00 C ATOM 155 SG CYS A 12 1.586 1.039 -0.851 1.00 0.00 S ATOM 0 HA CYS A 12 2.746 4.409 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.735 2.266 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.739 3.105 0.039 1.00 0.00 H new ATOM 0 HG CYS A 12 0.351 0.642 -0.940 1.00 0.00 H new ATOM 160 N PRO A 13 4.373 2.723 1.600 1.00 0.00 N ATOM 161 CA PRO A 13 5.609 2.183 2.178 1.00 0.00 C ATOM 162 C PRO A 13 5.697 0.657 2.071 1.00 0.00 C ATOM 163 O PRO A 13 6.789 0.094 2.015 1.00 0.00 O ATOM 164 CB PRO A 13 5.531 2.603 3.657 1.00 0.00 C ATOM 165 CG PRO A 13 4.407 3.576 3.743 1.00 0.00 C ATOM 166 CD PRO A 13 3.465 3.207 2.645 1.00 0.00 C ATOM 0 HA PRO A 13 6.489 2.557 1.655 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.352 1.741 4.300 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.467 3.056 3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.916 3.521 4.715 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.765 4.599 3.624 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.758 2.438 2.957 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.878 4.062 2.309 1.00 0.00 H new ATOM 174 N THR A 14 4.545 -0.003 2.108 1.00 0.00 N ATOM 175 CA THR A 14 4.480 -1.465 2.095 1.00 0.00 C ATOM 176 C THR A 14 5.149 -2.073 0.857 1.00 0.00 C ATOM 177 O THR A 14 4.791 -1.751 -0.277 1.00 0.00 O ATOM 178 CB THR A 14 3.017 -1.932 2.161 1.00 0.00 C ATOM 179 OG1 THR A 14 2.291 -1.078 3.050 1.00 0.00 O ATOM 180 CG2 THR A 14 2.923 -3.376 2.636 1.00 0.00 C ATOM 0 H THR A 14 3.634 0.454 2.148 1.00 0.00 H new ATOM 0 HA THR A 14 5.027 -1.811 2.972 1.00 0.00 H new ATOM 0 HB THR A 14 2.587 -1.879 1.161 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.376 -0.962 2.718 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.877 -3.679 2.673 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.464 -4.022 1.945 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.361 -3.461 3.631 1.00 0.00 H new ATOM 188 N PRO A 15 6.171 -2.921 1.066 1.00 0.00 N ATOM 189 CA PRO A 15 6.940 -3.538 -0.024 1.00 0.00 C ATOM 190 C PRO A 15 6.128 -4.556 -0.817 1.00 0.00 C ATOM 191 O PRO A 15 6.299 -4.691 -2.027 1.00 0.00 O ATOM 192 CB PRO A 15 8.100 -4.239 0.698 1.00 0.00 C ATOM 193 CG PRO A 15 8.141 -3.621 2.047 1.00 0.00 C ATOM 194 CD PRO A 15 6.718 -3.285 2.378 1.00 0.00 C ATOM 0 HA PRO A 15 7.257 -2.794 -0.755 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.934 -5.314 0.761 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.041 -4.093 0.168 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.563 -4.308 2.781 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.766 -2.728 2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.192 -4.132 2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.649 -2.463 3.090 1.00 0.00 H new ATOM 202 N GLY A 16 5.278 -5.306 -0.122 1.00 0.00 N ATOM 203 CA GLY A 16 4.496 -6.342 -0.768 1.00 0.00 C ATOM 204 C GLY A 16 3.217 -5.813 -1.385 1.00 0.00 C ATOM 205 O GLY A 16 2.466 -6.562 -2.008 1.00 0.00 O ATOM 0 H GLY A 16 5.117 -5.213 0.881 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.099 -6.816 -1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.250 -7.114 -0.038 1.00 0.00 H new ATOM 209 N CYS A 17 2.982 -4.519 -1.226 1.00 0.00 N ATOM 210 CA CYS A 17 1.803 -3.875 -1.776 1.00 0.00 C ATOM 211 C CYS A 17 2.142 -3.188 -3.094 1.00 0.00 C ATOM 212 O CYS A 17 3.308 -2.900 -3.371 1.00 0.00 O ATOM 213 CB CYS A 17 1.263 -2.869 -0.763 1.00 0.00 C ATOM 214 SG CYS A 17 -0.347 -2.118 -1.178 1.00 0.00 S ATOM 0 H CYS A 17 3.601 -3.890 -0.714 1.00 0.00 H new ATOM 0 HA CYS A 17 1.037 -4.624 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.174 -3.366 0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.996 -2.071 -0.644 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.728 -1.343 -0.206 1.00 0.00 H new ATOM 219 N ASP A 18 1.128 -2.946 -3.909 1.00 0.00 N ATOM 220 CA ASP A 18 1.330 -2.314 -5.205 1.00 0.00 C ATOM 221 C ASP A 18 0.928 -0.843 -5.159 1.00 0.00 C ATOM 222 O ASP A 18 1.319 -0.058 -6.022 1.00 0.00 O ATOM 223 CB ASP A 18 0.544 -3.049 -6.298 1.00 0.00 C ATOM 224 CG ASP A 18 -0.849 -2.490 -6.499 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.614 -2.422 -5.520 1.00 0.00 O ATOM 226 OD2 ASP A 18 -1.187 -2.116 -7.642 1.00 0.00 O ATOM 0 H ASP A 18 0.157 -3.177 -3.697 1.00 0.00 H new ATOM 0 HA ASP A 18 2.391 -2.373 -5.446 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.094 -2.988 -7.237 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.472 -4.105 -6.039 1.00 0.00 H new ATOM 231 N GLY A 19 0.201 -0.466 -4.112 1.00 0.00 N ATOM 232 CA GLY A 19 -0.175 0.926 -3.928 1.00 0.00 C ATOM 233 C GLY A 19 -1.571 1.245 -4.430 1.00 0.00 C ATOM 234 O GLY A 19 -2.055 2.367 -4.267 1.00 0.00 O ATOM 0 H GLY A 19 -0.135 -1.099 -3.387 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.112 1.174 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.543 1.560 -4.447 1.00 0.00 H new ATOM 238 N SER A 20 -2.242 0.266 -5.012 1.00 0.00 N ATOM 239 CA SER A 20 -3.589 0.480 -5.519 1.00 0.00 C ATOM 240 C SER A 20 -4.612 -0.324 -4.730 1.00 0.00 C ATOM 241 O SER A 20 -4.279 -1.330 -4.098 1.00 0.00 O ATOM 242 CB SER A 20 -3.662 0.115 -6.999 1.00 0.00 C ATOM 243 OG SER A 20 -2.389 0.225 -7.609 1.00 0.00 O ATOM 0 H SER A 20 -1.881 -0.679 -5.145 1.00 0.00 H new ATOM 0 HA SER A 20 -3.827 1.537 -5.400 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.036 -0.903 -7.109 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.370 0.771 -7.505 1.00 0.00 H new ATOM 0 HG SER A 20 -2.111 -0.652 -7.946 1.00 0.00 H new ATOM 249 N GLY A 21 -5.857 0.130 -4.768 1.00 0.00 N ATOM 250 CA GLY A 21 -6.927 -0.553 -4.073 1.00 0.00 C ATOM 251 C GLY A 21 -6.884 -0.326 -2.579 1.00 0.00 C ATOM 252 O GLY A 21 -5.989 0.342 -2.070 1.00 0.00 O ATOM 0 H GLY A 21 -6.146 0.968 -5.273 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.886 -0.210 -4.462 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.864 -1.622 -4.277 1.00 0.00 H new ATOM 256 N HIS A 22 -7.833 -0.914 -1.880 1.00 0.00 N ATOM 257 CA HIS A 22 -7.884 -0.861 -0.425 1.00 0.00 C ATOM 258 C HIS A 22 -8.402 -2.184 0.106 1.00 0.00 C ATOM 259 O HIS A 22 -9.174 -2.858 -0.572 1.00 0.00 O ATOM 260 CB HIS A 22 -8.803 0.266 0.068 1.00 0.00 C ATOM 261 CG HIS A 22 -8.113 1.569 0.353 1.00 0.00 C ATOM 262 ND1 HIS A 22 -8.220 2.214 1.562 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.339 2.365 -0.422 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.546 3.344 1.519 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.000 3.465 0.326 1.00 0.00 N ATOM 0 H HIS A 22 -8.595 -1.445 -2.302 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.876 -0.666 -0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.576 0.438 -0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.307 -0.067 0.975 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.741 1.870 2.368 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.043 2.170 -1.442 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.456 4.054 2.328 1.00 0.00 H new ATOM 274 N ILE A 23 -8.108 -2.482 1.362 1.00 0.00 N ATOM 275 CA ILE A 23 -8.691 -3.652 2.010 1.00 0.00 C ATOM 276 C ILE A 23 -10.187 -3.415 2.204 1.00 0.00 C ATOM 277 O ILE A 23 -11.005 -4.330 2.079 1.00 0.00 O ATOM 278 CB ILE A 23 -7.993 -3.962 3.365 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.094 -5.198 3.230 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.996 -4.154 4.500 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.762 -6.371 2.545 1.00 0.00 C ATOM 0 H ILE A 23 -7.476 -1.938 1.950 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.540 -4.523 1.373 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.379 -3.098 3.620 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.199 -4.925 2.671 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.767 -5.508 4.223 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.462 -4.368 5.426 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.585 -3.245 4.623 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.659 -4.986 4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.063 -7.205 2.488 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.641 -6.673 3.115 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.064 -6.081 1.539 1.00 0.00 H new ATOM 293 N THR A 24 -10.532 -2.150 2.402 1.00 0.00 N ATOM 294 CA THR A 24 -11.917 -1.736 2.529 1.00 0.00 C ATOM 295 C THR A 24 -12.620 -1.736 1.162 1.00 0.00 C ATOM 296 O THR A 24 -13.837 -1.902 1.080 1.00 0.00 O ATOM 297 CB THR A 24 -12.005 -0.344 3.202 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.057 -0.336 4.173 1.00 0.00 O ATOM 299 CG2 THR A 24 -12.225 0.768 2.186 1.00 0.00 C ATOM 0 H THR A 24 -9.860 -1.386 2.478 1.00 0.00 H new ATOM 0 HA THR A 24 -12.433 -2.455 3.165 1.00 0.00 H new ATOM 0 HB THR A 24 -11.051 -0.155 3.694 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.105 0.547 4.596 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.281 1.727 2.702 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.396 0.784 1.479 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.157 0.591 1.649 1.00 0.00 H new ATOM 307 N GLY A 25 -11.828 -1.675 0.089 1.00 0.00 N ATOM 308 CA GLY A 25 -12.367 -1.811 -1.260 1.00 0.00 C ATOM 309 C GLY A 25 -12.983 -0.536 -1.816 1.00 0.00 C ATOM 310 O GLY A 25 -13.271 -0.452 -3.007 1.00 0.00 O ATOM 0 H GLY A 25 -10.819 -1.533 0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.569 -2.137 -1.927 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.123 -2.596 -1.260 1.00 0.00 H new ATOM 314 N ASN A 26 -13.278 0.418 -0.941 1.00 0.00 N ATOM 315 CA ASN A 26 -14.012 1.622 -1.335 1.00 0.00 C ATOM 316 C ASN A 26 -13.129 2.651 -2.034 1.00 0.00 C ATOM 317 O ASN A 26 -13.602 3.718 -2.420 1.00 0.00 O ATOM 318 CB ASN A 26 -14.666 2.261 -0.111 1.00 0.00 C ATOM 319 CG ASN A 26 -16.062 1.730 0.123 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.931 1.828 -0.743 1.00 0.00 O ATOM 321 ND2 ASN A 26 -16.290 1.167 1.297 1.00 0.00 N ATOM 0 H ASN A 26 -13.022 0.385 0.046 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.773 1.307 -2.049 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.053 2.070 0.770 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.706 3.342 -0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.214 0.794 1.513 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.542 1.106 1.987 1.00 0.00 H new ATOM 328 N TYR A 27 -11.847 2.353 -2.171 1.00 0.00 N ATOM 329 CA TYR A 27 -10.920 3.274 -2.799 1.00 0.00 C ATOM 330 C TYR A 27 -10.200 2.598 -3.953 1.00 0.00 C ATOM 331 O TYR A 27 -10.056 1.375 -3.975 1.00 0.00 O ATOM 332 CB TYR A 27 -9.908 3.778 -1.777 1.00 0.00 C ATOM 333 CG TYR A 27 -10.519 4.589 -0.656 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.148 3.971 0.420 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.476 5.977 -0.680 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.719 4.714 1.434 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.040 6.727 0.333 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.660 6.092 1.386 1.00 0.00 C ATOM 339 OH TYR A 27 -12.231 6.837 2.391 1.00 0.00 O ATOM 0 H TYR A 27 -11.427 1.479 -1.855 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.484 4.122 -3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.382 2.924 -1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.163 4.387 -2.288 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.190 2.893 0.463 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.993 6.479 -1.506 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.209 4.220 2.260 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.995 7.806 0.300 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.100 7.790 2.206 1.00 0.00 H new ATOM 349 N ALA A 28 -9.781 3.394 -4.920 1.00 0.00 N ATOM 350 CA ALA A 28 -9.141 2.871 -6.115 1.00 0.00 C ATOM 351 C ALA A 28 -7.633 2.736 -5.936 1.00 0.00 C ATOM 352 O ALA A 28 -7.002 1.880 -6.555 1.00 0.00 O ATOM 353 CB ALA A 28 -9.453 3.760 -7.308 1.00 0.00 C ATOM 0 H ALA A 28 -9.873 4.410 -4.901 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.541 1.873 -6.296 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.968 3.358 -8.198 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.531 3.792 -7.466 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.084 4.768 -7.117 1.00 0.00 H new ATOM 359 N SER A 29 -7.053 3.591 -5.106 1.00 0.00 N ATOM 360 CA SER A 29 -5.610 3.573 -4.879 1.00 0.00 C ATOM 361 C SER A 29 -5.254 4.338 -3.612 1.00 0.00 C ATOM 362 O SER A 29 -6.121 4.939 -2.982 1.00 0.00 O ATOM 363 CB SER A 29 -4.865 4.172 -6.081 1.00 0.00 C ATOM 364 OG SER A 29 -5.760 4.816 -6.976 1.00 0.00 O ATOM 0 H SER A 29 -7.555 4.305 -4.579 1.00 0.00 H new ATOM 0 HA SER A 29 -5.302 2.535 -4.758 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.121 4.887 -5.730 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.326 3.384 -6.607 1.00 0.00 H new ATOM 0 HG SER A 29 -5.257 5.189 -7.730 1.00 0.00 H new ATOM 370 N HIS A 30 -3.988 4.283 -3.230 1.00 0.00 N ATOM 371 CA HIS A 30 -3.506 4.979 -2.046 1.00 0.00 C ATOM 372 C HIS A 30 -2.022 5.303 -2.204 1.00 0.00 C ATOM 373 O HIS A 30 -1.460 5.119 -3.283 1.00 0.00 O ATOM 374 CB HIS A 30 -3.742 4.135 -0.792 1.00 0.00 C ATOM 375 CG HIS A 30 -3.141 2.766 -0.853 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.727 1.681 -1.487 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.968 2.318 -0.355 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.897 0.636 -1.353 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.834 0.987 -0.680 1.00 0.00 N ATOM 0 H HIS A 30 -3.269 3.758 -3.728 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.060 5.911 -1.935 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.332 4.662 0.070 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.815 4.042 -0.627 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.626 1.678 -1.968 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.255 2.905 0.204 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.081 -0.353 -1.745 1.00 0.00 H new ATOM 387 N ARG A 31 -1.392 5.791 -1.141 1.00 0.00 N ATOM 388 CA ARG A 31 0.019 6.164 -1.201 1.00 0.00 C ATOM 389 C ARG A 31 0.670 6.128 0.177 1.00 0.00 C ATOM 390 O ARG A 31 1.779 6.635 0.358 1.00 0.00 O ATOM 391 CB ARG A 31 0.171 7.564 -1.802 1.00 0.00 C ATOM 392 CG ARG A 31 -0.777 8.592 -1.204 1.00 0.00 C ATOM 393 CD ARG A 31 -0.037 9.711 -0.486 1.00 0.00 C ATOM 394 NE ARG A 31 1.415 9.641 -0.664 1.00 0.00 N ATOM 395 CZ ARG A 31 2.186 10.706 -0.885 1.00 0.00 C ATOM 396 NH1 ARG A 31 1.640 11.914 -0.996 1.00 0.00 N ATOM 397 NH2 ARG A 31 3.497 10.559 -1.006 1.00 0.00 N ATOM 0 H ARG A 31 -1.831 5.937 -0.232 1.00 0.00 H new ATOM 0 HA ARG A 31 0.524 5.435 -1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.197 7.902 -1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.001 7.509 -2.877 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.395 9.017 -1.995 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.451 8.098 -0.504 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.397 10.672 -0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.270 9.669 0.578 1.00 0.00 H new ATOM 0 HE ARG A 31 1.862 8.725 -0.616 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.630 12.027 -0.912 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.232 12.728 -1.165 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.915 9.632 -0.930 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.088 11.373 -1.175 1.00 0.00 H new ATOM 411 N SER A 32 -0.011 5.535 1.148 1.00 0.00 N ATOM 412 CA SER A 32 0.523 5.443 2.502 1.00 0.00 C ATOM 413 C SER A 32 0.055 4.162 3.183 1.00 0.00 C ATOM 414 O SER A 32 -0.878 3.507 2.707 1.00 0.00 O ATOM 415 CB SER A 32 0.098 6.660 3.328 1.00 0.00 C ATOM 416 OG SER A 32 -0.555 7.633 2.524 1.00 0.00 O ATOM 0 H SER A 32 -0.931 5.112 1.025 1.00 0.00 H new ATOM 0 HA SER A 32 1.611 5.423 2.436 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.569 6.342 4.130 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.974 7.105 3.800 1.00 0.00 H new ATOM 0 HG SER A 32 -0.815 8.396 3.081 1.00 0.00 H new ATOM 422 N LEU A 33 0.712 3.799 4.285 1.00 0.00 N ATOM 423 CA LEU A 33 0.379 2.590 5.014 1.00 0.00 C ATOM 424 C LEU A 33 -0.880 2.787 5.847 1.00 0.00 C ATOM 425 O LEU A 33 -0.829 2.896 7.075 1.00 0.00 O ATOM 426 CB LEU A 33 1.538 2.191 5.927 1.00 0.00 C ATOM 427 CG LEU A 33 2.259 0.916 5.520 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.637 0.855 6.158 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.433 -0.305 5.903 1.00 0.00 C ATOM 0 H LEU A 33 1.481 4.333 4.689 1.00 0.00 H new ATOM 0 HA LEU A 33 0.197 1.797 4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 33 2.260 3.008 5.953 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.158 2.069 6.941 1.00 0.00 H new ATOM 0 HG LEU A 33 2.386 0.920 4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.138 -0.065 5.855 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.226 1.713 5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.537 0.873 7.243 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.962 -1.210 5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.276 -0.314 6.982 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.469 -0.265 5.397 1.00 0.00 H new ATOM 441 N SER A 34 -2.009 2.847 5.167 1.00 0.00 N ATOM 442 CA SER A 34 -3.287 3.021 5.825 1.00 0.00 C ATOM 443 C SER A 34 -4.313 2.064 5.238 1.00 0.00 C ATOM 444 O SER A 34 -4.927 1.274 5.958 1.00 0.00 O ATOM 445 CB SER A 34 -3.765 4.466 5.679 1.00 0.00 C ATOM 446 OG SER A 34 -2.947 5.182 4.766 1.00 0.00 O ATOM 0 H SER A 34 -2.065 2.777 4.151 1.00 0.00 H new ATOM 0 HA SER A 34 -3.168 2.799 6.886 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.799 4.478 5.333 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.748 4.958 6.651 1.00 0.00 H new ATOM 0 HG SER A 34 -3.273 6.103 4.688 1.00 0.00 H new ATOM 452 N GLY A 35 -4.480 2.128 3.923 1.00 0.00 N ATOM 453 CA GLY A 35 -5.437 1.278 3.253 1.00 0.00 C ATOM 454 C GLY A 35 -4.783 0.311 2.292 1.00 0.00 C ATOM 455 O GLY A 35 -5.335 0.021 1.229 1.00 0.00 O ATOM 0 H GLY A 35 -3.965 2.758 3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.003 0.718 3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.150 1.898 2.710 1.00 0.00 H new ATOM 459 N CYS A 36 -3.647 -0.240 2.697 1.00 0.00 N ATOM 460 CA CYS A 36 -2.969 -1.255 1.911 1.00 0.00 C ATOM 461 C CYS A 36 -3.787 -2.545 1.897 1.00 0.00 C ATOM 462 O CYS A 36 -3.973 -3.177 2.939 1.00 0.00 O ATOM 463 CB CYS A 36 -1.582 -1.540 2.502 1.00 0.00 C ATOM 464 SG CYS A 36 -0.311 -0.298 2.106 1.00 0.00 S ATOM 0 H CYS A 36 -3.176 0.002 3.569 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.859 -0.887 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.673 -1.613 3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.243 -2.512 2.144 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.662 0.357 1.040 1.00 0.00 H new ATOM 469 N PRO A 37 -4.247 -2.987 0.718 1.00 0.00 N ATOM 470 CA PRO A 37 -4.945 -4.260 0.590 1.00 0.00 C ATOM 471 C PRO A 37 -3.949 -5.412 0.647 1.00 0.00 C ATOM 472 O PRO A 37 -4.305 -6.564 0.902 1.00 0.00 O ATOM 473 CB PRO A 37 -5.600 -4.159 -0.783 1.00 0.00 C ATOM 474 CG PRO A 37 -4.671 -3.301 -1.570 1.00 0.00 C ATOM 475 CD PRO A 37 -4.067 -2.324 -0.589 1.00 0.00 C ATOM 0 HA PRO A 37 -5.666 -4.449 1.385 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.719 -5.141 -1.241 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.593 -3.715 -0.718 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.897 -3.902 -2.048 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.203 -2.777 -2.364 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.014 -2.140 -0.803 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.572 -1.359 -0.622 1.00 0.00 H new ATOM 483 N ARG A 38 -2.678 -5.051 0.520 1.00 0.00 N ATOM 484 CA ARG A 38 -1.578 -5.989 0.649 1.00 0.00 C ATOM 485 C ARG A 38 -0.758 -5.649 1.882 1.00 0.00 C ATOM 486 O ARG A 38 0.461 -5.827 1.897 1.00 0.00 O ATOM 487 CB ARG A 38 -0.687 -5.946 -0.591 1.00 0.00 C ATOM 488 CG ARG A 38 -1.459 -5.873 -1.895 1.00 0.00 C ATOM 489 CD ARG A 38 -0.767 -6.650 -2.996 1.00 0.00 C ATOM 490 NE ARG A 38 -1.725 -7.205 -3.952 1.00 0.00 N ATOM 491 CZ ARG A 38 -1.458 -7.430 -5.238 1.00 0.00 C ATOM 492 NH1 ARG A 38 -0.275 -7.110 -5.749 1.00 0.00 N ATOM 493 NH2 ARG A 38 -2.380 -7.976 -6.019 1.00 0.00 N ATOM 0 H ARG A 38 -2.384 -4.094 0.324 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.987 -6.995 0.749 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.025 -5.083 -0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.054 -6.833 -0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.464 -6.268 -1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.567 -4.831 -2.197 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.069 -5.996 -3.519 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.181 -7.458 -2.558 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.659 -7.435 -3.612 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.439 -6.688 -5.156 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.081 -7.286 -6.735 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.292 -8.223 -5.635 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.177 -8.149 -7.004 1.00 0.00 H new