USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 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 80:sc= 0.505 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.445 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0 K(o=-7.4,f=-8.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.45! C(o=-7.4!,f=-8.6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 : amide:sc= -0.0732 X(o=-0.073,f=-0.19) USER MOD Single : A 36 THR OG1 : rot 9:sc= 0.905 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -8.964 -6.092 -7.409 1.00 0.00 N ATOM 122 CA PRO A 12 -9.043 -5.680 -8.813 1.00 0.00 C ATOM 123 C PRO A 12 -7.939 -4.699 -9.192 1.00 0.00 C ATOM 124 O PRO A 12 -7.256 -4.877 -10.201 1.00 0.00 O ATOM 125 CB PRO A 12 -10.414 -5.007 -8.909 1.00 0.00 C ATOM 126 CG PRO A 12 -10.703 -4.537 -7.525 1.00 0.00 C ATOM 127 CD PRO A 12 -10.070 -5.544 -6.605 1.00 0.00 C ATOM 0 HA PRO A 12 -8.919 -6.523 -9.493 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.399 -4.176 -9.614 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.175 -5.706 -9.257 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.291 -3.542 -7.357 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.777 -4.471 -7.352 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.708 -5.079 -5.688 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.777 -6.320 -6.311 1.00 0.00 H new ATOM 135 N TYR A 13 -7.771 -3.662 -8.378 1.00 0.00 N ATOM 136 CA TYR A 13 -6.751 -2.651 -8.630 1.00 0.00 C ATOM 137 C TYR A 13 -5.448 -3.003 -7.919 1.00 0.00 C ATOM 138 O TYR A 13 -5.454 -3.460 -6.776 1.00 0.00 O ATOM 139 CB TYR A 13 -7.241 -1.277 -8.169 1.00 0.00 C ATOM 140 CG TYR A 13 -8.669 -0.979 -8.567 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.968 -0.470 -9.825 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.719 -1.205 -7.686 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.271 -0.195 -10.193 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.025 -0.935 -8.046 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.296 -0.430 -9.300 1.00 0.00 C ATOM 146 OH TYR A 13 -12.595 -0.158 -9.662 1.00 0.00 O ATOM 0 H TYR A 13 -8.328 -3.500 -7.539 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.562 -2.621 -9.703 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.154 -1.215 -7.084 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.589 -0.509 -8.585 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.168 -0.286 -10.527 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.511 -1.599 -6.702 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.486 0.202 -11.174 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.829 -1.118 -7.349 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.195 -0.381 -8.920 1.00 0.00 H new ATOM 156 N LYS A 14 -4.330 -2.785 -8.604 1.00 0.00 N ATOM 157 CA LYS A 14 -3.018 -3.077 -8.041 1.00 0.00 C ATOM 158 C LYS A 14 -1.978 -2.078 -8.540 1.00 0.00 C ATOM 159 O LYS A 14 -1.970 -1.709 -9.714 1.00 0.00 O ATOM 160 CB LYS A 14 -2.589 -4.500 -8.403 1.00 0.00 C ATOM 161 CG LYS A 14 -3.605 -5.559 -8.014 1.00 0.00 C ATOM 162 CD LYS A 14 -4.638 -5.770 -9.109 1.00 0.00 C ATOM 163 CE LYS A 14 -4.200 -6.849 -10.087 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.565 -8.212 -9.610 1.00 0.00 N ATOM 0 H LYS A 14 -4.307 -2.407 -9.551 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.088 -2.991 -6.957 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.413 -4.555 -9.477 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.641 -4.721 -7.912 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.092 -6.499 -7.810 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.106 -5.263 -7.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.592 -6.048 -8.662 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.798 -4.835 -9.645 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.662 -6.668 -11.058 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.121 -6.792 -10.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.249 -8.919 -10.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.104 -8.395 -8.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.597 -8.275 -9.496 1.00 0.00 H new ATOM 178 N CYS A 15 -1.100 -1.646 -7.640 1.00 0.00 N ATOM 179 CA CYS A 15 -0.054 -0.692 -7.989 1.00 0.00 C ATOM 180 C CYS A 15 0.850 -1.251 -9.084 1.00 0.00 C ATOM 181 O CYS A 15 0.958 -2.465 -9.254 1.00 0.00 O ATOM 182 CB CYS A 15 0.778 -0.342 -6.754 1.00 0.00 C ATOM 183 SG CYS A 15 1.859 1.108 -6.973 1.00 0.00 S ATOM 0 H CYS A 15 -1.092 -1.942 -6.664 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.532 0.212 -8.365 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.105 -0.157 -5.916 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.392 -1.202 -6.487 1.00 0.00 H new ATOM 0 HG CYS A 15 1.160 2.195 -6.834 1.00 0.00 H new ATOM 188 N VAL A 16 1.498 -0.356 -9.823 1.00 0.00 N ATOM 189 CA VAL A 16 2.394 -0.760 -10.900 1.00 0.00 C ATOM 190 C VAL A 16 3.853 -0.625 -10.480 1.00 0.00 C ATOM 191 O VAL A 16 4.749 -1.151 -11.139 1.00 0.00 O ATOM 192 CB VAL A 16 2.157 0.079 -12.170 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.546 1.530 -11.933 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.931 -0.503 -13.344 1.00 0.00 C ATOM 0 H VAL A 16 1.419 0.653 -9.696 1.00 0.00 H new ATOM 0 HA VAL A 16 2.177 -1.806 -11.118 1.00 0.00 H new ATOM 0 HB VAL A 16 1.095 0.048 -12.412 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.371 2.107 -12.841 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.945 1.940 -11.122 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.601 1.585 -11.666 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.752 0.102 -14.233 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.996 -0.503 -13.113 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.599 -1.525 -13.528 1.00 0.00 H new ATOM 204 N GLU A 17 4.084 0.083 -9.379 1.00 0.00 N ATOM 205 CA GLU A 17 5.435 0.286 -8.871 1.00 0.00 C ATOM 206 C GLU A 17 5.866 -0.881 -7.987 1.00 0.00 C ATOM 207 O GLU A 17 6.974 -1.400 -8.121 1.00 0.00 O ATOM 208 CB GLU A 17 5.516 1.595 -8.082 1.00 0.00 C ATOM 209 CG GLU A 17 5.373 2.836 -8.946 1.00 0.00 C ATOM 210 CD GLU A 17 6.464 2.946 -9.994 1.00 0.00 C ATOM 211 OE1 GLU A 17 6.380 2.232 -11.015 1.00 0.00 O ATOM 212 OE2 GLU A 17 7.402 3.746 -9.793 1.00 0.00 O ATOM 0 H GLU A 17 3.353 0.525 -8.822 1.00 0.00 H new ATOM 0 HA GLU A 17 6.111 0.342 -9.724 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.735 1.600 -7.322 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.471 1.635 -7.558 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.401 2.821 -9.439 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.394 3.721 -8.310 1.00 0.00 H new ATOM 219 N CYS A 18 4.982 -1.288 -7.083 1.00 0.00 N ATOM 220 CA CYS A 18 5.269 -2.392 -6.175 1.00 0.00 C ATOM 221 C CYS A 18 4.382 -3.596 -6.485 1.00 0.00 C ATOM 222 O CYS A 18 4.829 -4.740 -6.425 1.00 0.00 O ATOM 223 CB CYS A 18 5.063 -1.954 -4.724 1.00 0.00 C ATOM 224 SG CYS A 18 3.445 -1.181 -4.403 1.00 0.00 S ATOM 0 H CYS A 18 4.060 -0.870 -6.959 1.00 0.00 H new ATOM 0 HA CYS A 18 6.310 -2.683 -6.315 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.174 -2.822 -4.074 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.850 -1.250 -4.453 1.00 0.00 H new ATOM 0 HG CYS A 18 3.156 -0.361 -5.370 1.00 0.00 H new ATOM 229 N GLY A 19 3.123 -3.327 -6.818 1.00 0.00 N ATOM 230 CA GLY A 19 2.195 -4.396 -7.132 1.00 0.00 C ATOM 231 C GLY A 19 1.162 -4.606 -6.043 1.00 0.00 C ATOM 232 O GLY A 19 0.469 -5.624 -6.022 1.00 0.00 O ATOM 0 H GLY A 19 2.730 -2.388 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.688 -4.169 -8.070 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.750 -5.321 -7.285 1.00 0.00 H new ATOM 236 N LYS A 20 1.059 -3.643 -5.133 1.00 0.00 N ATOM 237 CA LYS A 20 0.104 -3.727 -4.035 1.00 0.00 C ATOM 238 C LYS A 20 -1.309 -3.963 -4.558 1.00 0.00 C ATOM 239 O LYS A 20 -1.513 -4.153 -5.757 1.00 0.00 O ATOM 240 CB LYS A 20 0.142 -2.444 -3.200 1.00 0.00 C ATOM 241 CG LYS A 20 -0.016 -2.684 -1.709 1.00 0.00 C ATOM 242 CD LYS A 20 1.331 -2.854 -1.026 1.00 0.00 C ATOM 243 CE LYS A 20 1.785 -4.305 -1.045 1.00 0.00 C ATOM 244 NZ LYS A 20 2.831 -4.573 -0.019 1.00 0.00 N ATOM 0 H LYS A 20 1.626 -2.795 -5.135 1.00 0.00 H new ATOM 0 HA LYS A 20 0.385 -4.572 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.087 -1.932 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.651 -1.777 -3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.550 -1.847 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.623 -3.574 -1.545 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.074 -2.232 -1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.264 -2.506 0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.928 -4.956 -0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.174 -4.551 -2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.114 -5.573 -0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.659 -3.971 -0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.452 -4.363 0.926 1.00 0.00 H new ATOM 258 N GLY A 21 -2.281 -3.949 -3.652 1.00 0.00 N ATOM 259 CA GLY A 21 -3.663 -4.162 -4.043 1.00 0.00 C ATOM 260 C GLY A 21 -4.628 -3.297 -3.257 1.00 0.00 C ATOM 261 O GLY A 21 -4.472 -3.122 -2.048 1.00 0.00 O ATOM 0 H GLY A 21 -2.137 -3.794 -2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.773 -3.950 -5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.920 -5.211 -3.899 1.00 0.00 H new ATOM 265 N TYR A 22 -5.626 -2.752 -3.944 1.00 0.00 N ATOM 266 CA TYR A 22 -6.617 -1.897 -3.304 1.00 0.00 C ATOM 267 C TYR A 22 -8.017 -2.192 -3.835 1.00 0.00 C ATOM 268 O TYR A 22 -8.184 -2.602 -4.984 1.00 0.00 O ATOM 269 CB TYR A 22 -6.274 -0.424 -3.532 1.00 0.00 C ATOM 270 CG TYR A 22 -5.054 0.039 -2.767 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.777 -0.337 -3.164 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.179 0.853 -1.648 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.660 0.083 -2.468 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.067 1.279 -0.947 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.810 0.891 -1.360 1.00 0.00 C ATOM 276 OH TYR A 22 -1.700 1.312 -0.665 1.00 0.00 O ATOM 0 H TYR A 22 -5.770 -2.888 -4.945 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.602 -2.106 -2.234 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.109 -0.259 -4.597 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.128 0.188 -3.243 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.655 -0.968 -4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.162 1.158 -1.321 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.674 -0.220 -2.790 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.182 1.913 -0.080 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.979 1.875 0.087 1.00 0.00 H new ATOM 286 N LYS A 23 -9.020 -1.981 -2.990 1.00 0.00 N ATOM 287 CA LYS A 23 -10.406 -2.222 -3.372 1.00 0.00 C ATOM 288 C LYS A 23 -11.030 -0.968 -3.974 1.00 0.00 C ATOM 289 O LYS A 23 -12.033 -1.042 -4.686 1.00 0.00 O ATOM 290 CB LYS A 23 -11.220 -2.677 -2.158 1.00 0.00 C ATOM 291 CG LYS A 23 -12.619 -3.154 -2.507 1.00 0.00 C ATOM 292 CD LYS A 23 -13.282 -3.847 -1.328 1.00 0.00 C ATOM 293 CE LYS A 23 -13.879 -2.842 -0.355 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.971 -3.442 0.460 1.00 0.00 N ATOM 0 H LYS A 23 -8.899 -1.643 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.417 -3.010 -4.125 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.686 -3.483 -1.654 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.293 -1.851 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.227 -2.305 -2.820 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.570 -3.840 -3.353 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -14.065 -4.514 -1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.550 -4.466 -0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.097 -2.467 0.305 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.267 -1.987 -0.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.352 -2.726 1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.729 -3.777 -0.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.596 -4.243 1.008 1.00 0.00 H new ATOM 308 N ARG A 24 -10.431 0.183 -3.687 1.00 0.00 N ATOM 309 CA ARG A 24 -10.928 1.453 -4.201 1.00 0.00 C ATOM 310 C ARG A 24 -9.863 2.155 -5.038 1.00 0.00 C ATOM 311 O ARG A 24 -8.932 2.754 -4.500 1.00 0.00 O ATOM 312 CB ARG A 24 -11.365 2.359 -3.048 1.00 0.00 C ATOM 313 CG ARG A 24 -11.648 3.791 -3.472 1.00 0.00 C ATOM 314 CD ARG A 24 -12.943 3.892 -4.263 1.00 0.00 C ATOM 315 NE ARG A 24 -14.092 3.425 -3.492 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.352 3.693 -3.817 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.623 4.421 -4.892 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.345 3.233 -3.066 1.00 0.00 N ATOM 0 H ARG A 24 -9.600 0.262 -3.101 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.788 1.247 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.261 1.941 -2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.587 2.362 -2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.709 4.428 -2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.821 4.163 -4.077 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.105 4.927 -4.564 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.856 3.304 -5.177 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.918 2.863 -2.659 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.863 4.777 -5.472 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.591 4.625 -5.139 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.141 2.673 -2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.312 3.440 -3.317 1.00 0.00 H new ATOM 332 N ARG A 25 -10.007 2.076 -6.357 1.00 0.00 N ATOM 333 CA ARG A 25 -9.057 2.702 -7.268 1.00 0.00 C ATOM 334 C ARG A 25 -8.554 4.027 -6.703 1.00 0.00 C ATOM 335 O ARG A 25 -7.371 4.353 -6.815 1.00 0.00 O ATOM 336 CB ARG A 25 -9.704 2.931 -8.636 1.00 0.00 C ATOM 337 CG ARG A 25 -8.752 3.504 -9.672 1.00 0.00 C ATOM 338 CD ARG A 25 -9.321 3.386 -11.077 1.00 0.00 C ATOM 339 NE ARG A 25 -10.333 4.405 -11.345 1.00 0.00 N ATOM 340 CZ ARG A 25 -10.045 5.644 -11.726 1.00 0.00 C ATOM 341 NH1 ARG A 25 -8.783 6.017 -11.884 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.022 6.514 -11.951 1.00 0.00 N ATOM 0 H ARG A 25 -10.773 1.585 -6.818 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.207 2.030 -7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.101 1.985 -9.004 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.551 3.608 -8.519 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.554 4.552 -9.445 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.797 2.980 -9.620 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.514 3.477 -11.804 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.759 2.397 -11.209 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.314 4.151 -11.233 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.029 5.351 -11.713 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.566 6.970 -12.177 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.995 6.231 -11.831 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.800 7.466 -12.244 1.00 0.00 H new ATOM 356 N LEU A 26 -9.459 4.788 -6.098 1.00 0.00 N ATOM 357 CA LEU A 26 -9.108 6.078 -5.515 1.00 0.00 C ATOM 358 C LEU A 26 -8.028 5.919 -4.450 1.00 0.00 C ATOM 359 O LEU A 26 -7.058 6.677 -4.418 1.00 0.00 O ATOM 360 CB LEU A 26 -10.346 6.739 -4.906 1.00 0.00 C ATOM 361 CG LEU A 26 -10.235 8.237 -4.619 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.391 8.481 -3.378 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.647 8.968 -5.817 1.00 0.00 C ATOM 0 H LEU A 26 -10.442 4.534 -5.998 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.718 6.713 -6.310 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.187 6.580 -5.581 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.585 6.228 -3.973 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.236 8.627 -4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.323 9.552 -3.189 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.853 7.990 -2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.391 8.076 -3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.576 10.033 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.653 8.575 -6.031 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.290 8.821 -6.685 1.00 0.00 H new ATOM 375 N ASP A 27 -8.201 4.929 -3.582 1.00 0.00 N ATOM 376 CA ASP A 27 -7.239 4.668 -2.518 1.00 0.00 C ATOM 377 C ASP A 27 -5.844 4.438 -3.091 1.00 0.00 C ATOM 378 O ASP A 27 -4.883 5.101 -2.698 1.00 0.00 O ATOM 379 CB ASP A 27 -7.672 3.453 -1.696 1.00 0.00 C ATOM 380 CG ASP A 27 -7.126 3.485 -0.282 1.00 0.00 C ATOM 381 OD1 ASP A 27 -6.226 4.308 -0.013 1.00 0.00 O ATOM 382 OD2 ASP A 27 -7.598 2.687 0.555 1.00 0.00 O ATOM 0 H ASP A 27 -8.999 4.294 -3.594 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.206 5.543 -1.869 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.761 3.411 -1.661 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.334 2.543 -2.192 1.00 0.00 H new ATOM 387 N LEU A 28 -5.739 3.494 -4.020 1.00 0.00 N ATOM 388 CA LEU A 28 -4.461 3.176 -4.647 1.00 0.00 C ATOM 389 C LEU A 28 -3.897 4.389 -5.381 1.00 0.00 C ATOM 390 O LEU A 28 -2.717 4.712 -5.251 1.00 0.00 O ATOM 391 CB LEU A 28 -4.625 2.007 -5.620 1.00 0.00 C ATOM 392 CG LEU A 28 -3.494 1.812 -6.631 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.437 0.872 -6.074 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.042 1.282 -7.948 1.00 0.00 C ATOM 0 H LEU A 28 -6.524 2.935 -4.356 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.760 2.892 -3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.730 1.090 -5.040 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.556 2.145 -6.169 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.028 2.779 -6.818 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.640 0.745 -6.807 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.023 1.292 -5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.889 -0.096 -5.858 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.224 1.149 -8.656 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.534 0.324 -7.778 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.762 1.992 -8.355 1.00 0.00 H new ATOM 406 N ASP A 29 -4.750 5.057 -6.150 1.00 0.00 N ATOM 407 CA ASP A 29 -4.338 6.236 -6.902 1.00 0.00 C ATOM 408 C ASP A 29 -3.595 7.221 -6.005 1.00 0.00 C ATOM 409 O ASP A 29 -2.710 7.946 -6.460 1.00 0.00 O ATOM 410 CB ASP A 29 -5.555 6.918 -7.530 1.00 0.00 C ATOM 411 CG ASP A 29 -5.168 7.953 -8.567 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.061 7.840 -9.133 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.972 8.876 -8.814 1.00 0.00 O ATOM 0 H ASP A 29 -5.730 4.802 -6.269 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.663 5.913 -7.694 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.191 6.164 -7.993 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.145 7.395 -6.747 1.00 0.00 H new ATOM 418 N PHE A 30 -3.960 7.242 -4.727 1.00 0.00 N ATOM 419 CA PHE A 30 -3.330 8.139 -3.766 1.00 0.00 C ATOM 420 C PHE A 30 -2.055 7.520 -3.200 1.00 0.00 C ATOM 421 O PHE A 30 -1.186 8.224 -2.683 1.00 0.00 O ATOM 422 CB PHE A 30 -4.300 8.467 -2.630 1.00 0.00 C ATOM 423 CG PHE A 30 -4.091 9.831 -2.037 1.00 0.00 C ATOM 424 CD1 PHE A 30 -4.631 10.954 -2.643 1.00 0.00 C ATOM 425 CD2 PHE A 30 -3.354 9.990 -0.875 1.00 0.00 C ATOM 426 CE1 PHE A 30 -4.439 12.211 -2.100 1.00 0.00 C ATOM 427 CE2 PHE A 30 -3.159 11.245 -0.327 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.703 12.356 -0.940 1.00 0.00 C ATOM 0 H PHE A 30 -4.689 6.647 -4.333 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.066 9.060 -4.285 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.322 8.395 -3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.194 7.718 -1.845 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.208 10.846 -3.549 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.927 9.124 -0.391 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.864 13.079 -2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.582 11.356 0.579 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.553 13.337 -0.513 1.00 0.00 H new ATOM 438 N HIS A 31 -1.951 6.199 -3.299 1.00 0.00 N ATOM 439 CA HIS A 31 -0.783 5.484 -2.797 1.00 0.00 C ATOM 440 C HIS A 31 0.438 5.757 -3.670 1.00 0.00 C ATOM 441 O HIS A 31 1.515 6.070 -3.165 1.00 0.00 O ATOM 442 CB HIS A 31 -1.062 3.981 -2.745 1.00 0.00 C ATOM 443 CG HIS A 31 0.164 3.138 -2.913 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.061 2.903 -1.892 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.640 2.471 -3.990 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.036 2.130 -2.335 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.804 1.853 -3.605 1.00 0.00 N ATOM 0 H HIS A 31 -2.661 5.602 -3.722 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.574 5.842 -1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.531 3.740 -1.791 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.778 3.726 -3.526 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.984 3.269 -0.943 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.188 2.432 -4.970 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.880 1.783 -1.757 1.00 0.00 H new ATOM 455 N GLN A 32 0.261 5.634 -4.982 1.00 0.00 N ATOM 456 CA GLN A 32 1.349 5.866 -5.924 1.00 0.00 C ATOM 457 C GLN A 32 2.116 7.136 -5.568 1.00 0.00 C ATOM 458 O GLN A 32 3.295 7.272 -5.893 1.00 0.00 O ATOM 459 CB GLN A 32 0.805 5.968 -7.349 1.00 0.00 C ATOM 460 CG GLN A 32 0.263 4.654 -7.889 1.00 0.00 C ATOM 461 CD GLN A 32 -0.717 4.851 -9.029 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.579 5.777 -9.828 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.715 3.978 -9.109 1.00 0.00 N ATOM 0 H GLN A 32 -0.625 5.375 -5.416 1.00 0.00 H new ATOM 0 HA GLN A 32 2.034 5.020 -5.864 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.012 6.716 -7.374 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.598 6.322 -8.007 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.093 4.036 -8.231 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.228 4.109 -7.083 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.790 3.226 -8.425 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.406 4.060 -9.855 1.00 0.00 H new ATOM 472 N ARG A 33 1.438 8.062 -4.898 1.00 0.00 N ATOM 473 CA ARG A 33 2.055 9.321 -4.499 1.00 0.00 C ATOM 474 C ARG A 33 3.431 9.082 -3.885 1.00 0.00 C ATOM 475 O ARG A 33 4.370 9.842 -4.124 1.00 0.00 O ATOM 476 CB ARG A 33 1.161 10.058 -3.500 1.00 0.00 C ATOM 477 CG ARG A 33 -0.226 10.370 -4.039 1.00 0.00 C ATOM 478 CD ARG A 33 -0.264 11.725 -4.728 1.00 0.00 C ATOM 479 NE ARG A 33 0.192 11.648 -6.113 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.123 12.544 -7.042 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.891 13.580 -6.734 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.331 12.406 -8.281 1.00 0.00 N ATOM 0 H ARG A 33 0.461 7.964 -4.620 1.00 0.00 H new ATOM 0 HA ARG A 33 2.176 9.936 -5.391 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.064 9.454 -2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.647 10.989 -3.209 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.527 9.594 -4.743 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.947 10.356 -3.222 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.281 12.116 -4.703 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.362 12.428 -4.179 1.00 0.00 H new ATOM 0 HE ARG A 33 0.785 10.863 -6.382 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.241 13.690 -5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.132 14.267 -7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.923 11.611 -8.522 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.088 13.095 -8.993 1.00 0.00 H new ATOM 496 N VAL A 34 3.544 8.021 -3.093 1.00 0.00 N ATOM 497 CA VAL A 34 4.805 7.680 -2.445 1.00 0.00 C ATOM 498 C VAL A 34 5.887 7.375 -3.475 1.00 0.00 C ATOM 499 O VAL A 34 7.035 7.796 -3.328 1.00 0.00 O ATOM 500 CB VAL A 34 4.646 6.468 -1.509 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.494 6.688 -0.541 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.439 5.195 -2.317 1.00 0.00 C ATOM 0 H VAL A 34 2.777 7.382 -2.884 1.00 0.00 H new ATOM 0 HA VAL A 34 5.102 8.547 -1.856 1.00 0.00 H new ATOM 0 HB VAL A 34 5.561 6.357 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.397 5.821 0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.689 7.576 0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.569 6.825 -1.101 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.328 4.348 -1.640 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.540 5.293 -2.926 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.300 5.031 -2.965 1.00 0.00 H new ATOM 512 N HIS A 35 5.513 6.641 -4.518 1.00 0.00 N ATOM 513 CA HIS A 35 6.452 6.280 -5.574 1.00 0.00 C ATOM 514 C HIS A 35 6.902 7.517 -6.347 1.00 0.00 C ATOM 515 O HIS A 35 8.068 7.637 -6.724 1.00 0.00 O ATOM 516 CB HIS A 35 5.814 5.271 -6.530 1.00 0.00 C ATOM 517 CG HIS A 35 5.611 3.918 -5.922 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.645 3.040 -5.675 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.483 3.293 -5.511 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.162 1.934 -5.139 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.852 2.061 -5.028 1.00 0.00 N ATOM 0 H HIS A 35 4.567 6.285 -4.655 1.00 0.00 H new ATOM 0 HA HIS A 35 7.327 5.825 -5.109 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.852 5.658 -6.865 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.443 5.172 -7.415 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.479 3.689 -5.555 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.740 1.072 -4.842 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.218 1.359 -4.646 1.00 0.00 H new ATOM 529 N THR A 36 5.969 8.435 -6.581 1.00 0.00 N ATOM 530 CA THR A 36 6.269 9.660 -7.310 1.00 0.00 C ATOM 531 C THR A 36 7.072 10.630 -6.450 1.00 0.00 C ATOM 532 O THR A 36 6.507 11.477 -5.760 1.00 0.00 O ATOM 533 CB THR A 36 4.981 10.360 -7.786 1.00 0.00 C ATOM 534 OG1 THR A 36 4.100 10.571 -6.677 1.00 0.00 O ATOM 535 CG2 THR A 36 4.277 9.531 -8.849 1.00 0.00 C ATOM 0 H THR A 36 4.999 8.353 -6.276 1.00 0.00 H new ATOM 0 HA THR A 36 6.861 9.373 -8.179 1.00 0.00 H new ATOM 0 HB THR A 36 5.255 11.322 -8.220 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.566 10.353 -5.843 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.371 10.045 -9.170 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.940 9.397 -9.704 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.015 8.557 -8.436 1.00 0.00 H new