USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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 167:sc= 0.555 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= 0.113 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.269 K(o=-5.7,f=-8.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -6.64! C(o=-5.7!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -140:sc= 0.578 (180deg=-0.0316) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0135) USER MOD Single : A 32 GLN : amide:sc= -0.155 X(o=-0.16,f=-0.14) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.196 -5.659 -7.274 1.00 0.00 N ATOM 122 CA PRO A 12 -9.306 -5.360 -8.705 1.00 0.00 C ATOM 123 C PRO A 12 -8.173 -4.469 -9.201 1.00 0.00 C ATOM 124 O PRO A 12 -7.610 -4.702 -10.271 1.00 0.00 O ATOM 125 CB PRO A 12 -10.647 -4.629 -8.812 1.00 0.00 C ATOM 126 CG PRO A 12 -10.862 -4.033 -7.463 1.00 0.00 C ATOM 127 CD PRO A 12 -10.244 -4.992 -6.484 1.00 0.00 C ATOM 0 HA PRO A 12 -9.246 -6.261 -9.315 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.618 -3.860 -9.584 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.452 -5.315 -9.075 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.397 -3.050 -7.392 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.925 -3.899 -7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.827 -4.472 -5.621 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.976 -5.705 -6.104 1.00 0.00 H new ATOM 135 N TYR A 13 -7.842 -3.449 -8.417 1.00 0.00 N ATOM 136 CA TYR A 13 -6.776 -2.522 -8.778 1.00 0.00 C ATOM 137 C TYR A 13 -5.475 -2.885 -8.068 1.00 0.00 C ATOM 138 O TYR A 13 -5.481 -3.313 -6.914 1.00 0.00 O ATOM 139 CB TYR A 13 -7.179 -1.088 -8.427 1.00 0.00 C ATOM 140 CG TYR A 13 -8.594 -0.741 -8.830 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.879 -0.278 -10.109 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.646 -0.873 -7.932 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.170 0.041 -10.482 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.940 -0.558 -8.297 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.197 -0.101 -9.572 1.00 0.00 C ATOM 146 OH TYR A 13 -12.485 0.216 -9.939 1.00 0.00 O ATOM 0 H TYR A 13 -8.297 -3.243 -7.527 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.614 -2.594 -9.853 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.070 -0.942 -7.352 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.491 -0.397 -8.914 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.077 -0.166 -10.824 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.448 -1.228 -6.931 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.374 0.399 -11.480 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.746 -0.669 -7.587 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.089 0.059 -9.183 1.00 0.00 H new ATOM 156 N LYS A 14 -4.359 -2.710 -8.768 1.00 0.00 N ATOM 157 CA LYS A 14 -3.048 -3.016 -8.208 1.00 0.00 C ATOM 158 C LYS A 14 -2.002 -2.019 -8.695 1.00 0.00 C ATOM 159 O LYS A 14 -2.042 -1.572 -9.841 1.00 0.00 O ATOM 160 CB LYS A 14 -2.629 -4.438 -8.586 1.00 0.00 C ATOM 161 CG LYS A 14 -3.612 -5.504 -8.134 1.00 0.00 C ATOM 162 CD LYS A 14 -4.662 -5.782 -9.197 1.00 0.00 C ATOM 163 CE LYS A 14 -5.136 -7.226 -9.147 1.00 0.00 C ATOM 164 NZ LYS A 14 -6.365 -7.435 -9.961 1.00 0.00 N ATOM 0 H LYS A 14 -4.337 -2.358 -9.725 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.117 -2.941 -7.123 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.514 -4.498 -9.668 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.653 -4.648 -8.149 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.073 -6.423 -7.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.101 -5.183 -7.214 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.511 -5.114 -9.055 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.249 -5.567 -10.183 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.344 -7.881 -9.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.333 -7.508 -8.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.011 -8.076 -9.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.837 -6.522 -10.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.107 -7.854 -10.877 1.00 0.00 H new ATOM 178 N CYS A 15 -1.065 -1.675 -7.817 1.00 0.00 N ATOM 179 CA CYS A 15 -0.007 -0.732 -8.158 1.00 0.00 C ATOM 180 C CYS A 15 0.951 -1.336 -9.180 1.00 0.00 C ATOM 181 O CYS A 15 1.084 -2.556 -9.278 1.00 0.00 O ATOM 182 CB CYS A 15 0.763 -0.322 -6.901 1.00 0.00 C ATOM 183 SG CYS A 15 1.827 1.140 -7.125 1.00 0.00 S ATOM 0 H CYS A 15 -1.017 -2.036 -6.864 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.469 0.152 -8.598 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.051 -0.121 -6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.379 -1.160 -6.576 1.00 0.00 H new ATOM 0 HG CYS A 15 2.214 1.577 -5.963 1.00 0.00 H new ATOM 188 N VAL A 16 1.618 -0.473 -9.940 1.00 0.00 N ATOM 189 CA VAL A 16 2.565 -0.920 -10.955 1.00 0.00 C ATOM 190 C VAL A 16 4.003 -0.720 -10.490 1.00 0.00 C ATOM 191 O VAL A 16 4.939 -1.242 -11.094 1.00 0.00 O ATOM 192 CB VAL A 16 2.359 -0.170 -12.284 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.774 1.286 -12.147 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.131 -0.851 -13.404 1.00 0.00 C ATOM 0 H VAL A 16 1.520 0.540 -9.872 1.00 0.00 H new ATOM 0 HA VAL A 16 2.381 -1.983 -11.114 1.00 0.00 H new ATOM 0 HB VAL A 16 1.299 -0.197 -12.536 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.621 1.799 -13.097 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.172 1.765 -11.375 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.827 1.340 -11.871 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.974 -0.308 -14.336 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.194 -0.857 -13.162 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.779 -1.876 -13.518 1.00 0.00 H new ATOM 204 N GLU A 17 4.171 0.039 -9.411 1.00 0.00 N ATOM 205 CA GLU A 17 5.496 0.308 -8.865 1.00 0.00 C ATOM 206 C GLU A 17 5.938 -0.816 -7.933 1.00 0.00 C ATOM 207 O GLU A 17 7.080 -1.274 -7.991 1.00 0.00 O ATOM 208 CB GLU A 17 5.502 1.641 -8.114 1.00 0.00 C ATOM 209 CG GLU A 17 5.541 2.855 -9.028 1.00 0.00 C ATOM 210 CD GLU A 17 6.928 3.127 -9.577 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.716 2.165 -9.700 1.00 0.00 O ATOM 212 OE2 GLU A 17 7.227 4.300 -9.882 1.00 0.00 O ATOM 0 H GLU A 17 3.406 0.478 -8.898 1.00 0.00 H new ATOM 0 HA GLU A 17 6.199 0.365 -9.696 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.613 1.698 -7.486 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.365 1.670 -7.449 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.849 2.704 -9.857 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.194 3.730 -8.479 1.00 0.00 H new ATOM 219 N CYS A 18 5.027 -1.255 -7.071 1.00 0.00 N ATOM 220 CA CYS A 18 5.321 -2.324 -6.125 1.00 0.00 C ATOM 221 C CYS A 18 4.443 -3.544 -6.392 1.00 0.00 C ATOM 222 O CYS A 18 4.909 -4.681 -6.336 1.00 0.00 O ATOM 223 CB CYS A 18 5.111 -1.835 -4.690 1.00 0.00 C ATOM 224 SG CYS A 18 3.503 -1.027 -4.408 1.00 0.00 S ATOM 0 H CYS A 18 4.078 -0.886 -7.008 1.00 0.00 H new ATOM 0 HA CYS A 18 6.364 -2.614 -6.255 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.204 -2.683 -4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.907 -1.135 -4.436 1.00 0.00 H new ATOM 0 HG CYS A 18 3.191 -0.308 -5.445 1.00 0.00 H new ATOM 229 N GLY A 19 3.169 -3.297 -6.682 1.00 0.00 N ATOM 230 CA GLY A 19 2.247 -4.384 -6.953 1.00 0.00 C ATOM 231 C GLY A 19 1.169 -4.507 -5.895 1.00 0.00 C ATOM 232 O GLY A 19 0.449 -5.505 -5.844 1.00 0.00 O ATOM 0 H GLY A 19 2.760 -2.364 -6.734 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.781 -4.227 -7.926 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.802 -5.320 -7.013 1.00 0.00 H new ATOM 236 N LYS A 20 1.058 -3.492 -5.045 1.00 0.00 N ATOM 237 CA LYS A 20 0.060 -3.490 -3.981 1.00 0.00 C ATOM 238 C LYS A 20 -1.341 -3.693 -4.549 1.00 0.00 C ATOM 239 O LYS A 20 -1.550 -3.607 -5.758 1.00 0.00 O ATOM 240 CB LYS A 20 0.121 -2.175 -3.200 1.00 0.00 C ATOM 241 CG LYS A 20 -0.168 -2.335 -1.718 1.00 0.00 C ATOM 242 CD LYS A 20 0.937 -3.105 -1.014 1.00 0.00 C ATOM 243 CE LYS A 20 2.052 -2.181 -0.550 1.00 0.00 C ATOM 244 NZ LYS A 20 2.954 -2.849 0.429 1.00 0.00 N ATOM 0 H LYS A 20 1.647 -2.660 -5.072 1.00 0.00 H new ATOM 0 HA LYS A 20 0.282 -4.317 -3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.110 -1.734 -3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.596 -1.474 -3.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.277 -1.352 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.117 -2.855 -1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.523 -3.636 -0.157 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.344 -3.858 -1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.632 -1.851 -1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.620 -1.289 -0.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.701 -2.187 0.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.405 -3.142 1.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.387 -3.686 -0.012 1.00 0.00 H new ATOM 258 N GLY A 21 -2.299 -3.961 -3.666 1.00 0.00 N ATOM 259 CA GLY A 21 -3.668 -4.170 -4.099 1.00 0.00 C ATOM 260 C GLY A 21 -4.663 -3.365 -3.285 1.00 0.00 C ATOM 261 O GLY A 21 -4.638 -3.397 -2.055 1.00 0.00 O ATOM 0 H GLY A 21 -2.151 -4.037 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.759 -3.898 -5.151 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.913 -5.229 -4.022 1.00 0.00 H new ATOM 265 N TYR A 22 -5.539 -2.641 -3.973 1.00 0.00 N ATOM 266 CA TYR A 22 -6.543 -1.821 -3.306 1.00 0.00 C ATOM 267 C TYR A 22 -7.937 -2.119 -3.848 1.00 0.00 C ATOM 268 O TYR A 22 -8.138 -2.216 -5.059 1.00 0.00 O ATOM 269 CB TYR A 22 -6.220 -0.337 -3.484 1.00 0.00 C ATOM 270 CG TYR A 22 -5.016 0.121 -2.692 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.727 -0.187 -3.111 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.167 0.861 -1.526 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.624 0.228 -2.390 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.070 1.282 -0.800 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.800 0.962 -1.236 1.00 0.00 C ATOM 276 OH TYR A 22 -1.704 1.379 -0.516 1.00 0.00 O ATOM 0 H TYR A 22 -5.574 -2.605 -4.992 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.527 -2.064 -2.244 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.047 -0.136 -4.541 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.086 0.253 -3.185 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.585 -0.760 -4.015 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.159 1.111 -1.181 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.629 -0.021 -2.728 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.205 1.858 0.103 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.001 1.885 0.269 1.00 0.00 H new ATOM 286 N LYS A 23 -8.899 -2.262 -2.943 1.00 0.00 N ATOM 287 CA LYS A 23 -10.277 -2.547 -3.328 1.00 0.00 C ATOM 288 C LYS A 23 -10.908 -1.344 -4.022 1.00 0.00 C ATOM 289 O LYS A 23 -11.826 -1.491 -4.828 1.00 0.00 O ATOM 290 CB LYS A 23 -11.102 -2.931 -2.098 1.00 0.00 C ATOM 291 CG LYS A 23 -10.742 -4.290 -1.524 1.00 0.00 C ATOM 292 CD LYS A 23 -11.190 -5.419 -2.437 1.00 0.00 C ATOM 293 CE LYS A 23 -12.697 -5.619 -2.377 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.114 -6.324 -1.134 1.00 0.00 N ATOM 0 H LYS A 23 -8.750 -2.185 -1.937 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.268 -3.383 -4.027 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.964 -2.172 -1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.159 -2.927 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.664 -4.348 -1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.207 -4.407 -0.545 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.891 -5.200 -3.462 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.687 -6.342 -2.149 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.194 -4.650 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.022 -6.192 -3.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.141 -6.486 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.621 -7.237 -1.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.872 -5.742 -0.307 1.00 0.00 H new ATOM 308 N ARG A 24 -10.408 -0.154 -3.703 1.00 0.00 N ATOM 309 CA ARG A 24 -10.923 1.074 -4.296 1.00 0.00 C ATOM 310 C ARG A 24 -9.817 1.831 -5.026 1.00 0.00 C ATOM 311 O ARG A 24 -8.960 2.454 -4.399 1.00 0.00 O ATOM 312 CB ARG A 24 -11.540 1.967 -3.218 1.00 0.00 C ATOM 313 CG ARG A 24 -11.713 3.414 -3.650 1.00 0.00 C ATOM 314 CD ARG A 24 -12.774 3.549 -4.730 1.00 0.00 C ATOM 315 NE ARG A 24 -14.075 3.058 -4.285 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.221 3.363 -4.884 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.226 4.154 -5.948 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.364 2.876 -4.419 1.00 0.00 N ATOM 0 H ARG A 24 -9.647 -0.015 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.693 0.803 -5.019 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.512 1.562 -2.936 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.911 1.935 -2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.990 4.022 -2.788 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.764 3.800 -4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.862 4.595 -5.022 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.462 2.996 -5.616 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.106 2.447 -3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.349 4.530 -6.308 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.107 4.387 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.364 2.267 -3.601 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.243 3.111 -4.880 1.00 0.00 H new ATOM 332 N ARG A 25 -9.844 1.772 -6.353 1.00 0.00 N ATOM 333 CA ARG A 25 -8.843 2.450 -7.168 1.00 0.00 C ATOM 334 C ARG A 25 -8.441 3.781 -6.540 1.00 0.00 C ATOM 335 O ARG A 25 -7.255 4.102 -6.444 1.00 0.00 O ATOM 336 CB ARG A 25 -9.378 2.683 -8.583 1.00 0.00 C ATOM 337 CG ARG A 25 -8.304 3.080 -9.582 1.00 0.00 C ATOM 338 CD ARG A 25 -8.906 3.453 -10.928 1.00 0.00 C ATOM 339 NE ARG A 25 -7.974 4.217 -11.752 1.00 0.00 N ATOM 340 CZ ARG A 25 -7.043 3.659 -12.517 1.00 0.00 C ATOM 341 NH1 ARG A 25 -6.921 2.340 -12.564 1.00 0.00 N ATOM 342 NH2 ARG A 25 -6.231 4.422 -13.239 1.00 0.00 N ATOM 0 H ARG A 25 -10.548 1.262 -6.887 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.961 1.811 -7.221 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.868 1.774 -8.931 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.139 3.463 -8.551 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.735 3.923 -9.190 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.603 2.255 -9.712 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.199 2.546 -11.458 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.813 4.037 -10.770 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.042 5.235 -11.739 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.543 1.750 -12.011 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.205 1.915 -13.153 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.322 5.437 -13.206 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.516 3.993 -13.826 1.00 0.00 H new ATOM 356 N LEU A 26 -9.435 4.553 -6.114 1.00 0.00 N ATOM 357 CA LEU A 26 -9.186 5.850 -5.495 1.00 0.00 C ATOM 358 C LEU A 26 -8.071 5.753 -4.459 1.00 0.00 C ATOM 359 O LEU A 26 -7.136 6.554 -4.461 1.00 0.00 O ATOM 360 CB LEU A 26 -10.463 6.378 -4.840 1.00 0.00 C ATOM 361 CG LEU A 26 -10.437 7.844 -4.405 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.248 8.110 -3.494 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.397 8.760 -5.619 1.00 0.00 C ATOM 0 H LEU A 26 -10.421 4.303 -6.186 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.872 6.544 -6.275 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.289 6.241 -5.538 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.680 5.764 -3.966 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.350 8.054 -3.847 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.246 9.158 -3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.321 7.480 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.324 7.883 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.379 9.799 -5.290 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.502 8.549 -6.205 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.281 8.589 -6.233 1.00 0.00 H new ATOM 375 N ASP A 27 -8.176 4.767 -3.575 1.00 0.00 N ATOM 376 CA ASP A 27 -7.175 4.563 -2.534 1.00 0.00 C ATOM 377 C ASP A 27 -5.787 4.388 -3.142 1.00 0.00 C ATOM 378 O ASP A 27 -4.838 5.072 -2.757 1.00 0.00 O ATOM 379 CB ASP A 27 -7.532 3.342 -1.686 1.00 0.00 C ATOM 380 CG ASP A 27 -8.744 3.581 -0.807 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.011 4.754 -0.473 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.424 2.596 -0.452 1.00 0.00 O ATOM 0 H ASP A 27 -8.944 4.096 -3.558 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.164 5.447 -1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.724 2.492 -2.341 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.680 3.076 -1.060 1.00 0.00 H new ATOM 387 N LEU A 28 -5.675 3.467 -4.093 1.00 0.00 N ATOM 388 CA LEU A 28 -4.402 3.200 -4.754 1.00 0.00 C ATOM 389 C LEU A 28 -3.853 4.463 -5.408 1.00 0.00 C ATOM 390 O LEU A 28 -2.696 4.829 -5.201 1.00 0.00 O ATOM 391 CB LEU A 28 -4.571 2.100 -5.804 1.00 0.00 C ATOM 392 CG LEU A 28 -3.438 1.964 -6.821 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.398 0.969 -6.332 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.986 1.542 -8.177 1.00 0.00 C ATOM 0 H LEU A 28 -6.450 2.893 -4.424 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.691 2.866 -3.998 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.685 1.147 -5.288 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.499 2.282 -6.346 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.957 2.936 -6.932 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.599 0.886 -7.069 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.983 1.313 -5.385 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.865 -0.006 -6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.165 1.450 -8.888 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.493 0.582 -8.082 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.693 2.292 -8.533 1.00 0.00 H new ATOM 406 N ASP A 29 -4.692 5.127 -6.197 1.00 0.00 N ATOM 407 CA ASP A 29 -4.292 6.352 -6.879 1.00 0.00 C ATOM 408 C ASP A 29 -3.536 7.280 -5.933 1.00 0.00 C ATOM 409 O ASP A 29 -2.592 7.960 -6.335 1.00 0.00 O ATOM 410 CB ASP A 29 -5.518 7.070 -7.445 1.00 0.00 C ATOM 411 CG ASP A 29 -5.175 7.961 -8.622 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.440 7.501 -9.521 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.641 9.120 -8.645 1.00 0.00 O ATOM 0 H ASP A 29 -5.653 4.837 -6.380 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.628 6.080 -7.700 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.257 6.331 -7.756 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.978 7.671 -6.660 1.00 0.00 H new ATOM 418 N PHE A 30 -3.958 7.302 -4.673 1.00 0.00 N ATOM 419 CA PHE A 30 -3.323 8.148 -3.669 1.00 0.00 C ATOM 420 C PHE A 30 -2.021 7.523 -3.176 1.00 0.00 C ATOM 421 O PHE A 30 -1.114 8.223 -2.726 1.00 0.00 O ATOM 422 CB PHE A 30 -4.271 8.376 -2.490 1.00 0.00 C ATOM 423 CG PHE A 30 -4.025 9.669 -1.765 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.938 9.808 -0.918 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.883 10.745 -1.930 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.709 10.996 -0.249 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.659 11.935 -1.265 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.571 12.060 -0.423 1.00 0.00 C ATOM 0 H PHE A 30 -4.737 6.744 -4.323 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.093 9.108 -4.132 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.299 8.362 -2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.169 7.549 -1.787 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.261 8.978 -0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.736 10.652 -2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.857 11.091 0.408 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.334 12.767 -1.403 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.395 12.989 0.099 1.00 0.00 H new ATOM 438 N HIS A 31 -1.937 6.199 -3.263 1.00 0.00 N ATOM 439 CA HIS A 31 -0.747 5.477 -2.826 1.00 0.00 C ATOM 440 C HIS A 31 0.434 5.770 -3.746 1.00 0.00 C ATOM 441 O HIS A 31 1.523 6.110 -3.284 1.00 0.00 O ATOM 442 CB HIS A 31 -1.021 3.974 -2.791 1.00 0.00 C ATOM 443 CG HIS A 31 0.201 3.137 -3.015 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.134 2.889 -2.030 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.640 2.489 -4.119 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.095 2.125 -2.519 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.819 1.868 -3.785 1.00 0.00 N ATOM 0 H HIS A 31 -2.679 5.604 -3.632 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.495 5.816 -1.821 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.457 3.715 -1.826 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.763 3.730 -3.552 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.089 3.240 -1.073 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.154 2.465 -5.083 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.959 1.771 -1.976 1.00 0.00 H new ATOM 455 N GLN A 32 0.210 5.635 -5.050 1.00 0.00 N ATOM 456 CA GLN A 32 1.257 5.884 -6.034 1.00 0.00 C ATOM 457 C GLN A 32 2.058 7.131 -5.673 1.00 0.00 C ATOM 458 O GLN A 32 3.233 7.248 -6.022 1.00 0.00 O ATOM 459 CB GLN A 32 0.648 6.041 -7.428 1.00 0.00 C ATOM 460 CG GLN A 32 0.168 4.731 -8.033 1.00 0.00 C ATOM 461 CD GLN A 32 -0.822 4.938 -9.162 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.709 5.890 -9.936 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.801 4.046 -9.263 1.00 0.00 N ATOM 0 H GLN A 32 -0.686 5.355 -5.449 1.00 0.00 H new ATOM 0 HA GLN A 32 1.932 5.028 -6.034 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.191 6.735 -7.373 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.389 6.488 -8.091 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.026 4.171 -8.405 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.295 4.124 -7.255 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.857 3.273 -8.600 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.497 4.134 -10.003 1.00 0.00 H new ATOM 472 N ARG A 33 1.415 8.059 -4.972 1.00 0.00 N ATOM 473 CA ARG A 33 2.068 9.298 -4.565 1.00 0.00 C ATOM 474 C ARG A 33 3.426 9.013 -3.930 1.00 0.00 C ATOM 475 O ARG A 33 4.412 9.690 -4.219 1.00 0.00 O ATOM 476 CB ARG A 33 1.183 10.066 -3.582 1.00 0.00 C ATOM 477 CG ARG A 33 -0.066 10.654 -4.218 1.00 0.00 C ATOM 478 CD ARG A 33 -0.955 11.325 -3.183 1.00 0.00 C ATOM 479 NE ARG A 33 -0.479 12.661 -2.835 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.701 13.738 -3.582 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.388 13.635 -4.711 1.00 0.00 N ATOM 482 NH2 ARG A 33 -0.235 14.920 -3.199 1.00 0.00 N ATOM 0 H ARG A 33 0.443 7.977 -4.674 1.00 0.00 H new ATOM 0 HA ARG A 33 2.224 9.908 -5.455 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.888 9.398 -2.773 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.766 10.871 -3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.219 11.380 -4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.624 9.865 -4.723 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.973 11.392 -3.568 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.994 10.709 -2.285 1.00 0.00 H new ATOM 0 HE ARG A 33 0.053 12.774 -1.972 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.748 12.728 -5.008 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.557 14.463 -5.282 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.294 15.003 -2.331 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.406 15.746 -3.773 1.00 0.00 H new ATOM 496 N VAL A 34 3.468 8.008 -3.061 1.00 0.00 N ATOM 497 CA VAL A 34 4.704 7.633 -2.385 1.00 0.00 C ATOM 498 C VAL A 34 5.794 7.277 -3.389 1.00 0.00 C ATOM 499 O VAL A 34 6.969 7.577 -3.179 1.00 0.00 O ATOM 500 CB VAL A 34 4.485 6.440 -1.436 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.423 6.770 -0.399 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.104 5.196 -2.224 1.00 0.00 C ATOM 0 H VAL A 34 2.660 7.439 -2.809 1.00 0.00 H new ATOM 0 HA VAL A 34 5.021 8.498 -1.802 1.00 0.00 H new ATOM 0 HB VAL A 34 5.419 6.239 -0.912 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.282 5.915 0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.741 7.633 0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.483 6.999 -0.901 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.953 4.363 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.183 5.383 -2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.903 4.950 -2.924 1.00 0.00 H new ATOM 512 N HIS A 35 5.396 6.634 -4.483 1.00 0.00 N ATOM 513 CA HIS A 35 6.339 6.237 -5.522 1.00 0.00 C ATOM 514 C HIS A 35 6.845 7.454 -6.291 1.00 0.00 C ATOM 515 O HIS A 35 7.972 7.465 -6.787 1.00 0.00 O ATOM 516 CB HIS A 35 5.682 5.247 -6.485 1.00 0.00 C ATOM 517 CG HIS A 35 5.508 3.876 -5.908 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.567 3.044 -5.614 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.390 3.193 -5.571 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.108 1.908 -5.121 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.789 1.973 -5.084 1.00 0.00 N ATOM 0 H HIS A 35 4.427 6.377 -4.672 1.00 0.00 H new ATOM 0 HA HIS A 35 7.190 5.754 -5.041 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.707 5.634 -6.782 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.286 5.178 -7.390 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.373 3.542 -5.667 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.709 1.069 -4.802 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.168 1.237 -4.748 1.00 0.00 H new ATOM 529 N THR A 36 6.003 8.479 -6.388 1.00 0.00 N ATOM 530 CA THR A 36 6.364 9.700 -7.097 1.00 0.00 C ATOM 531 C THR A 36 6.823 10.783 -6.129 1.00 0.00 C ATOM 532 O THR A 36 6.139 11.088 -5.153 1.00 0.00 O ATOM 533 CB THR A 36 5.182 10.236 -7.928 1.00 0.00 C ATOM 534 OG1 THR A 36 5.504 11.525 -8.461 1.00 0.00 O ATOM 535 CG2 THR A 36 3.924 10.333 -7.079 1.00 0.00 C ATOM 0 H THR A 36 5.066 8.487 -5.984 1.00 0.00 H new ATOM 0 HA THR A 36 7.185 9.446 -7.768 1.00 0.00 H new ATOM 0 HB THR A 36 4.996 9.540 -8.746 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.749 11.859 -8.989 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.103 10.714 -7.687 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.665 9.345 -6.698 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.101 11.010 -6.243 1.00 0.00 H new