USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 163:sc= -0.96 USER MOD Set 1.2: A 18 CYS SG : rot -96:sc= -0.881 USER MOD Set 1.3: A 22 TYR OH : rot 23:sc= 0.0372 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.397 K(o=-4.9,f=-8.8) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -3.48 K(o=-4.9,f=-5.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -0.0237 (180deg=-0.242) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.173 F(o=-0.95,f=-0.17) USER MOD Single : A 36 THR OG1 : rot 49:sc= 0.834 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.172 -5.635 -7.377 1.00 0.00 N ATOM 122 CA PRO A 12 -9.238 -5.301 -8.802 1.00 0.00 C ATOM 123 C PRO A 12 -8.130 -4.342 -9.224 1.00 0.00 C ATOM 124 O PRO A 12 -7.525 -4.504 -10.285 1.00 0.00 O ATOM 125 CB PRO A 12 -10.607 -4.633 -8.947 1.00 0.00 C ATOM 126 CG PRO A 12 -10.908 -4.088 -7.594 1.00 0.00 C ATOM 127 CD PRO A 12 -10.285 -5.044 -6.615 1.00 0.00 C ATOM 0 HA PRO A 12 -9.109 -6.180 -9.433 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.584 -3.842 -9.696 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.365 -5.349 -9.263 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.496 -3.086 -7.477 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.984 -4.012 -7.434 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.932 -4.530 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.995 -5.803 -6.287 1.00 0.00 H new ATOM 135 N TYR A 13 -7.868 -3.344 -8.388 1.00 0.00 N ATOM 136 CA TYR A 13 -6.833 -2.357 -8.676 1.00 0.00 C ATOM 137 C TYR A 13 -5.547 -2.680 -7.921 1.00 0.00 C ATOM 138 O TYR A 13 -5.581 -3.121 -6.772 1.00 0.00 O ATOM 139 CB TYR A 13 -7.318 -0.955 -8.303 1.00 0.00 C ATOM 140 CG TYR A 13 -8.720 -0.652 -8.782 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.954 -0.229 -10.085 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.810 -0.787 -7.931 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.233 0.049 -10.526 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.093 -0.512 -8.365 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.299 -0.094 -9.663 1.00 0.00 C ATOM 146 OH TYR A 13 -12.575 0.182 -10.098 1.00 0.00 O ATOM 0 H TYR A 13 -8.358 -3.197 -7.505 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.623 -2.389 -9.745 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.281 -0.843 -7.219 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.633 -0.219 -8.723 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.122 -0.116 -10.764 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.652 -1.112 -6.913 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.397 0.377 -11.542 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.930 -0.624 -7.691 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.210 0.030 -9.367 1.00 0.00 H new ATOM 156 N LYS A 14 -4.413 -2.457 -8.576 1.00 0.00 N ATOM 157 CA LYS A 14 -3.114 -2.721 -7.969 1.00 0.00 C ATOM 158 C LYS A 14 -2.071 -1.722 -8.459 1.00 0.00 C ATOM 159 O LYS A 14 -2.270 -1.045 -9.468 1.00 0.00 O ATOM 160 CB LYS A 14 -2.659 -4.147 -8.288 1.00 0.00 C ATOM 161 CG LYS A 14 -3.653 -5.213 -7.859 1.00 0.00 C ATOM 162 CD LYS A 14 -4.647 -5.526 -8.965 1.00 0.00 C ATOM 163 CE LYS A 14 -4.043 -6.449 -10.012 1.00 0.00 C ATOM 164 NZ LYS A 14 -3.841 -7.828 -9.487 1.00 0.00 N ATOM 0 H LYS A 14 -4.367 -2.094 -9.528 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.217 -2.612 -6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.487 -4.233 -9.361 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.704 -4.333 -7.796 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.117 -6.121 -7.582 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.189 -4.876 -6.972 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.535 -5.991 -8.537 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.970 -4.599 -9.439 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.696 -6.485 -10.884 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.088 -6.044 -10.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.707 -8.486 -10.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.000 -7.847 -8.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.675 -8.116 -8.937 1.00 0.00 H new ATOM 178 N CYS A 15 -0.957 -1.635 -7.739 1.00 0.00 N ATOM 179 CA CYS A 15 0.118 -0.720 -8.100 1.00 0.00 C ATOM 180 C CYS A 15 1.058 -1.359 -9.118 1.00 0.00 C ATOM 181 O CYS A 15 1.168 -2.583 -9.195 1.00 0.00 O ATOM 182 CB CYS A 15 0.904 -0.306 -6.854 1.00 0.00 C ATOM 183 SG CYS A 15 2.023 1.108 -7.117 1.00 0.00 S ATOM 0 H CYS A 15 -0.776 -2.188 -6.901 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.329 0.166 -8.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.200 -0.056 -6.060 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.488 -1.158 -6.506 1.00 0.00 H new ATOM 0 HG CYS A 15 2.368 1.608 -5.968 1.00 0.00 H new ATOM 188 N VAL A 16 1.733 -0.522 -9.899 1.00 0.00 N ATOM 189 CA VAL A 16 2.665 -1.004 -10.912 1.00 0.00 C ATOM 190 C VAL A 16 4.108 -0.874 -10.438 1.00 0.00 C ATOM 191 O VAL A 16 5.018 -1.460 -11.022 1.00 0.00 O ATOM 192 CB VAL A 16 2.499 -0.237 -12.237 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.904 1.219 -12.066 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.312 -0.898 -13.340 1.00 0.00 C ATOM 0 H VAL A 16 1.652 0.494 -9.850 1.00 0.00 H new ATOM 0 HA VAL A 16 2.435 -2.056 -11.079 1.00 0.00 H new ATOM 0 HB VAL A 16 1.448 -0.266 -12.524 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.780 1.745 -13.013 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.275 1.685 -11.307 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.947 1.272 -11.755 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.183 -0.343 -14.269 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.366 -0.902 -13.063 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.970 -1.924 -13.479 1.00 0.00 H new ATOM 204 N GLU A 17 4.309 -0.100 -9.376 1.00 0.00 N ATOM 205 CA GLU A 17 5.642 0.107 -8.824 1.00 0.00 C ATOM 206 C GLU A 17 6.029 -1.037 -7.891 1.00 0.00 C ATOM 207 O GLU A 17 7.089 -1.645 -8.042 1.00 0.00 O ATOM 208 CB GLU A 17 5.705 1.438 -8.070 1.00 0.00 C ATOM 209 CG GLU A 17 5.568 2.654 -8.971 1.00 0.00 C ATOM 210 CD GLU A 17 4.128 3.099 -9.134 1.00 0.00 C ATOM 211 OE1 GLU A 17 3.457 3.323 -8.105 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.672 3.224 -10.290 1.00 0.00 O ATOM 0 H GLU A 17 3.566 0.394 -8.881 1.00 0.00 H new ATOM 0 HA GLU A 17 6.350 0.132 -9.652 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.913 1.460 -7.321 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.652 1.498 -7.534 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.154 3.475 -8.558 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.987 2.425 -9.951 1.00 0.00 H new ATOM 219 N CYS A 18 5.163 -1.324 -6.925 1.00 0.00 N ATOM 220 CA CYS A 18 5.412 -2.393 -5.967 1.00 0.00 C ATOM 221 C CYS A 18 4.502 -3.588 -6.235 1.00 0.00 C ATOM 222 O CYS A 18 4.919 -4.740 -6.116 1.00 0.00 O ATOM 223 CB CYS A 18 5.199 -1.887 -4.539 1.00 0.00 C ATOM 224 SG CYS A 18 3.561 -1.142 -4.251 1.00 0.00 S ATOM 0 H CYS A 18 4.282 -0.830 -6.785 1.00 0.00 H new ATOM 0 HA CYS A 18 6.447 -2.714 -6.081 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.335 -2.718 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.968 -1.150 -4.308 1.00 0.00 H new ATOM 0 HG CYS A 18 3.641 0.148 -4.386 1.00 0.00 H new ATOM 229 N GLY A 19 3.255 -3.305 -6.600 1.00 0.00 N ATOM 230 CA GLY A 19 2.305 -4.366 -6.880 1.00 0.00 C ATOM 231 C GLY A 19 1.224 -4.471 -5.823 1.00 0.00 C ATOM 232 O GLY A 19 0.538 -5.488 -5.724 1.00 0.00 O ATOM 0 H GLY A 19 2.886 -2.360 -6.707 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.843 -4.189 -7.851 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.836 -5.316 -6.948 1.00 0.00 H new ATOM 236 N LYS A 20 1.072 -3.417 -5.028 1.00 0.00 N ATOM 237 CA LYS A 20 0.067 -3.393 -3.972 1.00 0.00 C ATOM 238 C LYS A 20 -1.330 -3.613 -4.544 1.00 0.00 C ATOM 239 O LYS A 20 -1.550 -3.458 -5.745 1.00 0.00 O ATOM 240 CB LYS A 20 0.118 -2.061 -3.221 1.00 0.00 C ATOM 241 CG LYS A 20 -0.268 -2.172 -1.756 1.00 0.00 C ATOM 242 CD LYS A 20 0.839 -2.812 -0.935 1.00 0.00 C ATOM 243 CE LYS A 20 1.997 -1.851 -0.717 1.00 0.00 C ATOM 244 NZ LYS A 20 3.061 -2.448 0.137 1.00 0.00 N ATOM 0 H LYS A 20 1.633 -2.568 -5.095 1.00 0.00 H new ATOM 0 HA LYS A 20 0.287 -4.204 -3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.126 -1.652 -3.292 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.549 -1.352 -3.711 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.489 -1.180 -1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.179 -2.762 -1.663 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.442 -3.129 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.198 -3.708 -1.442 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.421 -1.569 -1.681 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.628 -0.937 -0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.832 -1.761 0.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.663 -2.694 1.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.432 -3.306 -0.319 1.00 0.00 H new ATOM 258 N GLY A 21 -2.270 -3.973 -3.676 1.00 0.00 N ATOM 259 CA GLY A 21 -3.634 -4.207 -4.115 1.00 0.00 C ATOM 260 C GLY A 21 -4.646 -3.422 -3.304 1.00 0.00 C ATOM 261 O GLY A 21 -4.681 -3.524 -2.077 1.00 0.00 O ATOM 0 H GLY A 21 -2.112 -4.107 -2.677 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.726 -3.935 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.859 -5.271 -4.040 1.00 0.00 H new ATOM 265 N TYR A 22 -5.470 -2.637 -3.988 1.00 0.00 N ATOM 266 CA TYR A 22 -6.485 -1.829 -3.323 1.00 0.00 C ATOM 267 C TYR A 22 -7.870 -2.112 -3.898 1.00 0.00 C ATOM 268 O TYR A 22 -8.054 -2.154 -5.115 1.00 0.00 O ATOM 269 CB TYR A 22 -6.156 -0.342 -3.464 1.00 0.00 C ATOM 270 CG TYR A 22 -4.953 0.091 -2.657 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.671 0.011 -3.186 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.099 0.582 -1.365 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.569 0.405 -2.452 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.003 0.979 -0.624 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.740 0.888 -1.172 1.00 0.00 C ATOM 276 OH TYR A 22 -1.645 1.283 -0.438 1.00 0.00 O ATOM 0 H TYR A 22 -5.455 -2.543 -5.004 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.489 -2.095 -2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.978 -0.116 -4.515 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.021 0.244 -3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.533 -0.366 -4.189 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.086 0.654 -0.933 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.579 0.335 -2.878 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.134 1.358 0.379 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.908 1.507 -1.044 1.00 0.00 H new ATOM 286 N LYS A 23 -8.842 -2.304 -3.013 1.00 0.00 N ATOM 287 CA LYS A 23 -10.212 -2.581 -3.430 1.00 0.00 C ATOM 288 C LYS A 23 -10.798 -1.398 -4.193 1.00 0.00 C ATOM 289 O LYS A 23 -11.594 -1.575 -5.115 1.00 0.00 O ATOM 290 CB LYS A 23 -11.083 -2.899 -2.212 1.00 0.00 C ATOM 291 CG LYS A 23 -12.332 -3.694 -2.548 1.00 0.00 C ATOM 292 CD LYS A 23 -13.016 -4.213 -1.294 1.00 0.00 C ATOM 293 CE LYS A 23 -12.224 -5.342 -0.653 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.107 -6.303 0.063 1.00 0.00 N ATOM 0 H LYS A 23 -8.707 -2.273 -2.002 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.196 -3.446 -4.093 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.490 -3.458 -1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.375 -1.965 -1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.025 -3.066 -3.108 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.069 -4.532 -3.193 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.134 -3.399 -0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.017 -4.565 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.659 -5.871 -1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.499 -4.925 0.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.529 -7.057 0.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.627 -5.804 0.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.783 -6.720 -0.609 1.00 0.00 H new ATOM 308 N ARG A 24 -10.399 -0.192 -3.803 1.00 0.00 N ATOM 309 CA ARG A 24 -10.885 1.020 -4.451 1.00 0.00 C ATOM 310 C ARG A 24 -9.763 1.715 -5.216 1.00 0.00 C ATOM 311 O ARG A 24 -8.657 1.882 -4.701 1.00 0.00 O ATOM 312 CB ARG A 24 -11.478 1.976 -3.414 1.00 0.00 C ATOM 313 CG ARG A 24 -12.189 3.173 -4.025 1.00 0.00 C ATOM 314 CD ARG A 24 -12.952 3.963 -2.973 1.00 0.00 C ATOM 315 NE ARG A 24 -13.990 3.161 -2.332 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.075 3.679 -1.767 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.262 4.992 -1.763 1.00 0.00 N ATOM 318 NH2 ARG A 24 -15.975 2.884 -1.203 1.00 0.00 N ATOM 0 H ARG A 24 -9.740 -0.028 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.663 0.736 -5.160 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.181 1.428 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.680 2.332 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.460 3.821 -4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.879 2.833 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.256 4.326 -2.217 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.405 4.839 -3.436 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.876 2.148 -2.317 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.572 5.607 -2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.096 5.387 -1.328 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.834 1.874 -1.203 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.808 3.283 -0.770 1.00 0.00 H new ATOM 332 N ARG A 25 -10.055 2.118 -6.448 1.00 0.00 N ATOM 333 CA ARG A 25 -9.070 2.794 -7.285 1.00 0.00 C ATOM 334 C ARG A 25 -8.562 4.063 -6.609 1.00 0.00 C ATOM 335 O ARG A 25 -7.376 4.388 -6.685 1.00 0.00 O ATOM 336 CB ARG A 25 -9.676 3.136 -8.647 1.00 0.00 C ATOM 337 CG ARG A 25 -8.728 3.895 -9.562 1.00 0.00 C ATOM 338 CD ARG A 25 -7.846 2.948 -10.359 1.00 0.00 C ATOM 339 NE ARG A 25 -7.079 3.648 -11.386 1.00 0.00 N ATOM 340 CZ ARG A 25 -6.020 4.406 -11.124 1.00 0.00 C ATOM 341 NH1 ARG A 25 -5.604 4.560 -9.875 1.00 0.00 N ATOM 342 NH2 ARG A 25 -5.375 5.011 -12.113 1.00 0.00 N ATOM 0 H ARG A 25 -10.965 1.988 -6.889 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.227 2.118 -7.429 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.983 2.214 -9.140 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.576 3.732 -8.496 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.303 4.520 -10.245 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.104 4.562 -8.968 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.162 2.434 -9.683 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.466 2.183 -10.827 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.373 3.549 -12.358 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.097 4.096 -9.112 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.791 5.143 -9.677 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.692 4.894 -13.075 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.562 5.593 -11.911 1.00 0.00 H new ATOM 356 N LEU A 26 -9.466 4.778 -5.947 1.00 0.00 N ATOM 357 CA LEU A 26 -9.109 6.013 -5.258 1.00 0.00 C ATOM 358 C LEU A 26 -8.012 5.764 -4.227 1.00 0.00 C ATOM 359 O LEU A 26 -7.061 6.538 -4.120 1.00 0.00 O ATOM 360 CB LEU A 26 -10.340 6.613 -4.575 1.00 0.00 C ATOM 361 CG LEU A 26 -10.293 8.118 -4.309 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.066 8.477 -3.486 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.305 8.891 -5.619 1.00 0.00 C ATOM 0 H LEU A 26 -10.451 4.523 -5.873 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.732 6.718 -5.999 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.213 6.400 -5.192 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.489 6.101 -3.625 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.180 8.395 -3.739 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.050 9.552 -3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.101 7.951 -2.532 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.166 8.186 -4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.271 9.960 -5.411 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.437 8.610 -6.215 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.215 8.658 -6.171 1.00 0.00 H new ATOM 375 N ASP A 27 -8.152 4.679 -3.473 1.00 0.00 N ATOM 376 CA ASP A 27 -7.171 4.326 -2.453 1.00 0.00 C ATOM 377 C ASP A 27 -5.782 4.175 -3.064 1.00 0.00 C ATOM 378 O ASP A 27 -4.811 4.755 -2.576 1.00 0.00 O ATOM 379 CB ASP A 27 -7.578 3.029 -1.752 1.00 0.00 C ATOM 380 CG ASP A 27 -8.515 3.270 -0.585 1.00 0.00 C ATOM 381 OD1 ASP A 27 -8.054 3.807 0.444 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.708 2.921 -0.700 1.00 0.00 O ATOM 0 H ASP A 27 -8.935 4.029 -3.549 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.139 5.132 -1.720 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.061 2.367 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.684 2.516 -1.397 1.00 0.00 H new ATOM 387 N LEU A 28 -5.693 3.392 -4.133 1.00 0.00 N ATOM 388 CA LEU A 28 -4.422 3.164 -4.811 1.00 0.00 C ATOM 389 C LEU A 28 -3.891 4.456 -5.423 1.00 0.00 C ATOM 390 O LEU A 28 -2.715 4.788 -5.274 1.00 0.00 O ATOM 391 CB LEU A 28 -4.586 2.101 -5.899 1.00 0.00 C ATOM 392 CG LEU A 28 -3.462 2.020 -6.933 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.388 1.044 -6.480 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.015 1.614 -8.291 1.00 0.00 C ATOM 0 H LEU A 28 -6.486 2.904 -4.549 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.702 2.812 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.680 1.128 -5.417 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.523 2.289 -6.424 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.010 3.007 -7.027 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.597 1.000 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.970 1.378 -5.530 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.826 0.053 -6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.201 1.561 -9.014 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.494 0.638 -8.212 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.747 2.351 -8.621 1.00 0.00 H new ATOM 406 N ASP A 29 -4.766 5.182 -6.111 1.00 0.00 N ATOM 407 CA ASP A 29 -4.386 6.440 -6.743 1.00 0.00 C ATOM 408 C ASP A 29 -3.604 7.321 -5.773 1.00 0.00 C ATOM 409 O ASP A 29 -2.695 8.048 -6.174 1.00 0.00 O ATOM 410 CB ASP A 29 -5.629 7.183 -7.236 1.00 0.00 C ATOM 411 CG ASP A 29 -5.295 8.260 -8.250 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.288 8.103 -8.971 1.00 0.00 O ATOM 413 OD2 ASP A 29 -6.041 9.259 -8.321 1.00 0.00 O ATOM 0 H ASP A 29 -5.743 4.921 -6.245 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.746 6.211 -7.595 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.322 6.470 -7.683 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.140 7.634 -6.386 1.00 0.00 H new ATOM 418 N PHE A 30 -3.964 7.251 -4.496 1.00 0.00 N ATOM 419 CA PHE A 30 -3.297 8.043 -3.469 1.00 0.00 C ATOM 420 C PHE A 30 -2.002 7.373 -3.021 1.00 0.00 C ATOM 421 O PHE A 30 -1.100 8.028 -2.496 1.00 0.00 O ATOM 422 CB PHE A 30 -4.223 8.243 -2.268 1.00 0.00 C ATOM 423 CG PHE A 30 -3.986 9.533 -1.536 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.908 9.670 -0.677 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.841 10.610 -1.708 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.686 10.856 -0.002 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.624 11.798 -1.036 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.546 11.921 -0.181 1.00 0.00 C ATOM 0 H PHE A 30 -4.714 6.654 -4.147 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.053 9.015 -3.897 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.258 8.213 -2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.091 7.412 -1.575 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.232 8.840 -0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.686 10.520 -2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.841 10.949 0.664 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.297 12.630 -1.179 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.376 12.848 0.346 1.00 0.00 H new ATOM 438 N HIS A 31 -1.916 6.064 -3.232 1.00 0.00 N ATOM 439 CA HIS A 31 -0.731 5.304 -2.851 1.00 0.00 C ATOM 440 C HIS A 31 0.419 5.568 -3.818 1.00 0.00 C ATOM 441 O HIS A 31 1.538 5.864 -3.399 1.00 0.00 O ATOM 442 CB HIS A 31 -1.048 3.808 -2.814 1.00 0.00 C ATOM 443 CG HIS A 31 0.146 2.937 -3.053 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.036 2.590 -2.058 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.594 2.339 -4.182 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.981 1.818 -2.565 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.736 1.650 -3.852 1.00 0.00 N ATOM 0 H HIS A 31 -2.653 5.507 -3.665 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.427 5.628 -1.856 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.480 3.560 -1.844 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.805 3.587 -3.566 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.974 2.883 -1.083 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.139 2.393 -5.160 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.812 1.396 -2.020 1.00 0.00 H new ATOM 455 N GLN A 32 0.135 5.458 -5.112 1.00 0.00 N ATOM 456 CA GLN A 32 1.146 5.684 -6.137 1.00 0.00 C ATOM 457 C GLN A 32 1.912 6.976 -5.871 1.00 0.00 C ATOM 458 O GLN A 32 3.033 7.155 -6.349 1.00 0.00 O ATOM 459 CB GLN A 32 0.497 5.738 -7.521 1.00 0.00 C ATOM 460 CG GLN A 32 0.045 4.381 -8.035 1.00 0.00 C ATOM 461 CD GLN A 32 -0.660 4.468 -9.374 1.00 0.00 C ATOM 462 OE1 GLN A 32 -1.745 3.717 -9.522 1.00 0.00 O flip ATOM 463 NE2 GLN A 32 -0.235 5.204 -10.265 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.787 5.214 -5.475 1.00 0.00 H new ATOM 0 HA GLN A 32 1.850 4.853 -6.106 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.362 6.408 -7.484 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.206 6.168 -8.229 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.911 3.725 -8.127 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.624 3.925 -7.305 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.603 5.764 -10.108 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.721 5.254 -11.160 1.00 0.00 H new ATOM 472 N ARG A 33 1.300 7.874 -5.106 1.00 0.00 N ATOM 473 CA ARG A 33 1.924 9.150 -4.778 1.00 0.00 C ATOM 474 C ARG A 33 3.283 8.937 -4.117 1.00 0.00 C ATOM 475 O ARG A 33 4.242 9.656 -4.400 1.00 0.00 O ATOM 476 CB ARG A 33 1.017 9.963 -3.852 1.00 0.00 C ATOM 477 CG ARG A 33 -0.151 10.621 -4.568 1.00 0.00 C ATOM 478 CD ARG A 33 -1.126 11.248 -3.584 1.00 0.00 C ATOM 479 NE ARG A 33 -2.096 12.113 -4.249 1.00 0.00 N ATOM 480 CZ ARG A 33 -1.860 13.385 -4.552 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.692 13.936 -4.250 1.00 0.00 N ATOM 482 NH2 ARG A 33 -2.793 14.108 -5.158 1.00 0.00 N ATOM 0 H ARG A 33 0.373 7.741 -4.702 1.00 0.00 H new ATOM 0 HA ARG A 33 2.073 9.702 -5.706 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.631 9.309 -3.070 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.611 10.733 -3.360 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.222 11.386 -5.249 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.671 9.880 -5.175 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.653 10.461 -3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.572 11.826 -2.844 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.004 11.719 -4.494 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.027 13.383 -3.784 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.513 14.913 -4.484 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.692 13.687 -5.392 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.611 15.084 -5.390 1.00 0.00 H new ATOM 496 N VAL A 34 3.358 7.945 -3.235 1.00 0.00 N ATOM 497 CA VAL A 34 4.599 7.637 -2.535 1.00 0.00 C ATOM 498 C VAL A 34 5.700 7.246 -3.514 1.00 0.00 C ATOM 499 O VAL A 34 6.887 7.350 -3.204 1.00 0.00 O ATOM 500 CB VAL A 34 4.401 6.497 -1.519 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.434 6.919 -0.423 1.00 0.00 C ATOM 502 CG2 VAL A 34 3.910 5.239 -2.219 1.00 0.00 C ATOM 0 H VAL A 34 2.574 7.341 -2.989 1.00 0.00 H new ATOM 0 HA VAL A 34 4.895 8.541 -2.003 1.00 0.00 H new ATOM 0 HB VAL A 34 5.363 6.276 -1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.307 6.100 0.285 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.832 7.790 0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.470 7.169 -0.865 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.776 4.444 -1.486 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.959 5.444 -2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.643 4.927 -2.963 1.00 0.00 H new ATOM 512 N HIS A 35 5.298 6.795 -4.698 1.00 0.00 N ATOM 513 CA HIS A 35 6.252 6.388 -5.725 1.00 0.00 C ATOM 514 C HIS A 35 6.671 7.581 -6.580 1.00 0.00 C ATOM 515 O HIS A 35 7.817 7.670 -7.022 1.00 0.00 O ATOM 516 CB HIS A 35 5.646 5.299 -6.610 1.00 0.00 C ATOM 517 CG HIS A 35 5.487 3.982 -5.914 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.547 3.146 -5.633 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.382 3.359 -5.441 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.101 2.065 -5.018 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.791 2.169 -4.889 1.00 0.00 N ATOM 0 H HIS A 35 4.319 6.702 -4.970 1.00 0.00 H new ATOM 0 HA HIS A 35 7.137 5.991 -5.228 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.671 5.632 -6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.277 5.163 -7.488 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.523 3.333 -5.864 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.368 3.728 -5.489 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.705 1.237 -4.678 1.00 0.00 H new ATOM 529 N THR A 36 5.734 8.496 -6.811 1.00 0.00 N ATOM 530 CA THR A 36 6.005 9.681 -7.614 1.00 0.00 C ATOM 531 C THR A 36 6.785 10.719 -6.816 1.00 0.00 C ATOM 532 O THR A 36 6.202 11.535 -6.103 1.00 0.00 O ATOM 533 CB THR A 36 4.702 10.320 -8.130 1.00 0.00 C ATOM 534 OG1 THR A 36 3.872 10.699 -7.027 1.00 0.00 O ATOM 535 CG2 THR A 36 3.947 9.355 -9.032 1.00 0.00 C ATOM 0 H THR A 36 4.781 8.438 -6.453 1.00 0.00 H new ATOM 0 HA THR A 36 6.603 9.356 -8.465 1.00 0.00 H new ATOM 0 HB THR A 36 4.962 11.206 -8.709 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.403 11.204 -6.376 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.030 9.828 -9.384 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.571 9.092 -9.886 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.698 8.453 -8.473 1.00 0.00 H new