USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 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 414 CYS SG : rot 100:sc= 0.292 USER MOD Set 1.2: A 417 CYS SG : rot -51:sc= 0.873 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.453 K(o=1.6,f=-3.1!) USER MOD Set 1.4: A 434 HIS : no HD1:sc= -0.0657 X(o=1.6,f=1.1) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 165:sc= -0.0374 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0.00465 USER MOD Single : A 419 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 424 LYS NZ :NH3+ 166:sc=-0.000249 (180deg=-0.0969) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.0589 X(o=-0.059,f=0) USER MOD Single : A 429 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.646 5.725 -7.557 1.00 0.00 N ATOM 82 CA LYS A 410 3.818 4.718 -6.517 1.00 0.00 C ATOM 83 C LYS A 410 3.460 3.330 -7.040 1.00 0.00 C ATOM 84 O LYS A 410 2.765 3.179 -8.045 1.00 0.00 O ATOM 85 CB LYS A 410 2.951 5.056 -5.302 1.00 0.00 C ATOM 86 CG LYS A 410 3.643 5.957 -4.294 1.00 0.00 C ATOM 87 CD LYS A 410 3.545 7.420 -4.693 1.00 0.00 C ATOM 88 CE LYS A 410 3.653 8.336 -3.484 1.00 0.00 C ATOM 89 NZ LYS A 410 2.325 8.589 -2.860 1.00 0.00 N ATOM 0 HA LYS A 410 4.866 4.716 -6.218 1.00 0.00 H new ATOM 0 HB2 LYS A 410 2.036 5.541 -5.642 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.656 4.130 -4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 410 3.194 5.816 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.692 5.672 -4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 410 4.337 7.658 -5.403 1.00 0.00 H new ATOM 0 HD3 LYS A 410 2.597 7.597 -5.201 1.00 0.00 H new ATOM 0 HE2 LYS A 410 4.321 7.889 -2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 410 4.099 9.284 -3.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 2.441 9.217 -2.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 1.695 9.039 -3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 1.910 7.687 -2.549 1.00 0.00 H new ATOM 103 N PRO A 411 3.943 2.291 -6.342 1.00 0.00 N ATOM 104 CA PRO A 411 3.684 0.898 -6.716 1.00 0.00 C ATOM 105 C PRO A 411 2.230 0.497 -6.493 1.00 0.00 C ATOM 106 O PRO A 411 1.366 1.350 -6.287 1.00 0.00 O ATOM 107 CB PRO A 411 4.606 0.104 -5.787 1.00 0.00 C ATOM 108 CG PRO A 411 4.807 0.990 -4.606 1.00 0.00 C ATOM 109 CD PRO A 411 4.778 2.397 -5.134 1.00 0.00 C ATOM 0 HA PRO A 411 3.868 0.720 -7.776 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.155 -0.845 -5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.553 -0.129 -6.273 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.023 0.835 -3.864 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.757 0.777 -4.115 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.350 3.089 -4.409 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.779 2.759 -5.368 1.00 0.00 H new ATOM 117 N TYR A 412 1.967 -0.804 -6.533 1.00 0.00 N ATOM 118 CA TYR A 412 0.616 -1.317 -6.337 1.00 0.00 C ATOM 119 C TYR A 412 -0.013 -0.728 -5.078 1.00 0.00 C ATOM 120 O TYR A 412 0.326 -1.117 -3.960 1.00 0.00 O ATOM 121 CB TYR A 412 0.636 -2.843 -6.245 1.00 0.00 C ATOM 122 CG TYR A 412 1.388 -3.508 -7.375 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.777 -3.741 -8.601 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.711 -3.903 -7.218 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.460 -4.349 -9.636 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.403 -4.511 -8.248 1.00 0.00 C ATOM 127 CZ TYR A 412 2.773 -4.732 -9.455 1.00 0.00 C ATOM 128 OH TYR A 412 3.457 -5.337 -10.484 1.00 0.00 O ATOM 0 H TYR A 412 2.671 -1.523 -6.699 1.00 0.00 H new ATOM 0 HA TYR A 412 0.014 -1.020 -7.195 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.088 -3.136 -5.297 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.390 -3.212 -6.236 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.250 -3.441 -8.747 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.207 -3.732 -6.274 1.00 0.00 H new ATOM 0 HE1 TYR A 412 0.969 -4.524 -10.582 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.431 -4.811 -8.109 1.00 0.00 H new ATOM 0 HH TYR A 412 4.417 -5.326 -10.289 1.00 0.00 H new ATOM 138 N VAL A 413 -0.932 0.213 -5.268 1.00 0.00 N ATOM 139 CA VAL A 413 -1.611 0.856 -4.148 1.00 0.00 C ATOM 140 C VAL A 413 -3.016 0.294 -3.962 1.00 0.00 C ATOM 141 O VAL A 413 -3.828 0.305 -4.887 1.00 0.00 O ATOM 142 CB VAL A 413 -1.701 2.380 -4.347 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.428 3.029 -3.179 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.313 2.978 -4.521 1.00 0.00 C ATOM 0 H VAL A 413 -1.224 0.547 -6.186 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.019 0.648 -3.257 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.272 2.577 -5.254 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.482 4.106 -3.337 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.437 2.622 -3.107 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.887 2.825 -2.255 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.396 4.056 -4.660 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.286 2.772 -3.634 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.167 2.535 -5.394 1.00 0.00 H new ATOM 154 N CYS A 414 -3.296 -0.197 -2.760 1.00 0.00 N ATOM 155 CA CYS A 414 -4.603 -0.763 -2.450 1.00 0.00 C ATOM 156 C CYS A 414 -5.704 0.280 -2.624 1.00 0.00 C ATOM 157 O CYS A 414 -5.628 1.377 -2.069 1.00 0.00 O ATOM 158 CB CYS A 414 -4.622 -1.306 -1.020 1.00 0.00 C ATOM 159 SG CYS A 414 -6.023 -2.414 -0.663 1.00 0.00 S ATOM 0 H CYS A 414 -2.635 -0.214 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.789 -1.582 -3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.692 -1.843 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.650 -0.467 -0.325 1.00 0.00 H new ATOM 0 HG CYS A 414 -5.627 -3.650 -0.731 1.00 0.00 H new ATOM 164 N THR A 415 -6.726 -0.069 -3.398 1.00 0.00 N ATOM 165 CA THR A 415 -7.841 0.836 -3.647 1.00 0.00 C ATOM 166 C THR A 415 -9.003 0.549 -2.702 1.00 0.00 C ATOM 167 O THR A 415 -10.163 0.773 -3.045 1.00 0.00 O ATOM 168 CB THR A 415 -8.338 0.729 -5.101 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.509 -0.646 -5.460 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.358 1.391 -6.057 1.00 0.00 C ATOM 0 H THR A 415 -6.805 -0.973 -3.864 1.00 0.00 H new ATOM 0 HA THR A 415 -7.473 1.847 -3.470 1.00 0.00 H new ATOM 0 HB THR A 415 -9.296 1.244 -5.174 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.827 -0.705 -6.385 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.730 1.303 -7.078 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.253 2.445 -5.799 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.388 0.900 -5.981 1.00 0.00 H new ATOM 178 N GLU A 416 -8.683 0.052 -1.511 1.00 0.00 N ATOM 179 CA GLU A 416 -9.702 -0.265 -0.517 1.00 0.00 C ATOM 180 C GLU A 416 -9.407 0.435 0.806 1.00 0.00 C ATOM 181 O GLU A 416 -10.292 1.042 1.411 1.00 0.00 O ATOM 182 CB GLU A 416 -9.781 -1.778 -0.301 1.00 0.00 C ATOM 183 CG GLU A 416 -10.974 -2.212 0.534 1.00 0.00 C ATOM 184 CD GLU A 416 -12.296 -1.775 -0.067 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.753 -0.658 0.255 1.00 0.00 O ATOM 186 OE2 GLU A 416 -12.873 -2.548 -0.859 1.00 0.00 O ATOM 0 H GLU A 416 -7.727 -0.140 -1.211 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.662 0.092 -0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.828 -2.273 -1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.866 -2.115 0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.966 -3.297 0.636 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -10.881 -1.797 1.538 1.00 0.00 H new ATOM 193 N CYS A 417 -8.159 0.345 1.251 1.00 0.00 N ATOM 194 CA CYS A 417 -7.746 0.968 2.503 1.00 0.00 C ATOM 195 C CYS A 417 -6.731 2.079 2.250 1.00 0.00 C ATOM 196 O CYS A 417 -6.625 3.027 3.027 1.00 0.00 O ATOM 197 CB CYS A 417 -7.148 -0.079 3.445 1.00 0.00 C ATOM 198 SG CYS A 417 -5.670 -0.916 2.784 1.00 0.00 S ATOM 0 H CYS A 417 -7.415 -0.154 0.763 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.628 1.406 2.970 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.889 0.402 4.388 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.908 -0.828 3.668 1.00 0.00 H new ATOM 0 HG CYS A 417 -5.923 -1.365 1.590 1.00 0.00 H new ATOM 203 N GLY A 418 -5.987 1.954 1.155 1.00 0.00 N ATOM 204 CA GLY A 418 -4.991 2.954 0.818 1.00 0.00 C ATOM 205 C GLY A 418 -3.615 2.606 1.352 1.00 0.00 C ATOM 206 O GLY A 418 -3.212 3.087 2.411 1.00 0.00 O ATOM 0 H GLY A 418 -6.056 1.179 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.940 3.061 -0.266 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.300 3.919 1.219 1.00 0.00 H new ATOM 210 N LYS A 419 -2.893 1.765 0.619 1.00 0.00 N ATOM 211 CA LYS A 419 -1.555 1.351 1.024 1.00 0.00 C ATOM 212 C LYS A 419 -0.737 0.900 -0.182 1.00 0.00 C ATOM 213 O LYS A 419 -1.178 0.059 -0.964 1.00 0.00 O ATOM 214 CB LYS A 419 -1.638 0.218 2.050 1.00 0.00 C ATOM 215 CG LYS A 419 -1.874 0.701 3.470 1.00 0.00 C ATOM 216 CD LYS A 419 -1.660 -0.414 4.480 1.00 0.00 C ATOM 217 CE LYS A 419 -1.515 0.133 5.892 1.00 0.00 C ATOM 218 NZ LYS A 419 -2.825 0.551 6.463 1.00 0.00 N ATOM 0 H LYS A 419 -3.213 1.357 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.058 2.208 1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.444 -0.459 1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.713 -0.357 2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.199 1.528 3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -2.890 1.085 3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.500 -1.107 4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.767 -0.980 4.215 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -1.066 -0.627 6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -0.835 0.984 5.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -2.683 0.918 7.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.242 1.295 5.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -3.466 -0.267 6.495 1.00 0.00 H new ATOM 232 N ALA A 420 0.458 1.465 -0.325 1.00 0.00 N ATOM 233 CA ALA A 420 1.339 1.118 -1.433 1.00 0.00 C ATOM 234 C ALA A 420 2.186 -0.105 -1.099 1.00 0.00 C ATOM 235 O ALA A 420 2.566 -0.314 0.054 1.00 0.00 O ATOM 236 CB ALA A 420 2.230 2.299 -1.788 1.00 0.00 C ATOM 0 H ALA A 420 0.838 2.165 0.313 1.00 0.00 H new ATOM 0 HA ALA A 420 0.719 0.873 -2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.883 2.026 -2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.611 3.148 -2.078 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.836 2.571 -0.923 1.00 0.00 H new ATOM 242 N PHE A 421 2.478 -0.912 -2.114 1.00 0.00 N ATOM 243 CA PHE A 421 3.280 -2.116 -1.927 1.00 0.00 C ATOM 244 C PHE A 421 4.311 -2.262 -3.042 1.00 0.00 C ATOM 245 O PHE A 421 3.987 -2.698 -4.147 1.00 0.00 O ATOM 246 CB PHE A 421 2.379 -3.352 -1.885 1.00 0.00 C ATOM 247 CG PHE A 421 1.367 -3.319 -0.775 1.00 0.00 C ATOM 248 CD1 PHE A 421 0.130 -2.726 -0.965 1.00 0.00 C ATOM 249 CD2 PHE A 421 1.654 -3.882 0.459 1.00 0.00 C ATOM 250 CE1 PHE A 421 -0.803 -2.694 0.055 1.00 0.00 C ATOM 251 CE2 PHE A 421 0.725 -3.854 1.481 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.505 -3.258 1.280 1.00 0.00 C ATOM 0 H PHE A 421 2.171 -0.754 -3.074 1.00 0.00 H new ATOM 0 HA PHE A 421 3.808 -2.027 -0.978 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.858 -3.445 -2.838 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.000 -4.241 -1.773 1.00 0.00 H new ATOM 0 HD1 PHE A 421 -0.109 -2.283 -1.921 1.00 0.00 H new ATOM 0 HD2 PHE A 421 2.615 -4.348 0.623 1.00 0.00 H new ATOM 0 HE1 PHE A 421 -1.764 -2.228 -0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 421 0.960 -4.298 2.437 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.232 -3.233 2.079 1.00 0.00 H new ATOM 262 N ILE A 422 5.552 -1.893 -2.744 1.00 0.00 N ATOM 263 CA ILE A 422 6.630 -1.983 -3.721 1.00 0.00 C ATOM 264 C ILE A 422 6.785 -3.408 -4.239 1.00 0.00 C ATOM 265 O ILE A 422 7.141 -3.623 -5.398 1.00 0.00 O ATOM 266 CB ILE A 422 7.971 -1.517 -3.123 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.844 -0.094 -2.576 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.072 -1.591 -4.171 1.00 0.00 C ATOM 269 CD1 ILE A 422 9.073 0.380 -1.832 1.00 0.00 C ATOM 0 H ILE A 422 5.836 -1.529 -1.834 1.00 0.00 H new ATOM 0 HA ILE A 422 6.362 -1.326 -4.548 1.00 0.00 H new ATOM 0 HB ILE A 422 8.235 -2.180 -2.299 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.644 0.588 -3.403 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.984 -0.046 -1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.013 -1.259 -3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.176 -2.619 -4.518 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.816 -0.948 -5.013 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.911 1.396 -1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.262 -0.279 -0.984 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.933 0.364 -2.502 1.00 0.00 H new ATOM 281 N ARG A 423 6.513 -4.380 -3.373 1.00 0.00 N ATOM 282 CA ARG A 423 6.622 -5.786 -3.744 1.00 0.00 C ATOM 283 C ARG A 423 5.358 -6.259 -4.455 1.00 0.00 C ATOM 284 O ARG A 423 4.271 -5.724 -4.235 1.00 0.00 O ATOM 285 CB ARG A 423 6.874 -6.644 -2.503 1.00 0.00 C ATOM 286 CG ARG A 423 8.185 -6.330 -1.801 1.00 0.00 C ATOM 287 CD ARG A 423 8.712 -7.536 -1.040 1.00 0.00 C ATOM 288 NE ARG A 423 9.938 -7.229 -0.308 1.00 0.00 N ATOM 289 CZ ARG A 423 10.604 -8.120 0.417 1.00 0.00 C ATOM 290 NH1 ARG A 423 10.166 -9.368 0.506 1.00 0.00 N ATOM 291 NH2 ARG A 423 11.712 -7.764 1.055 1.00 0.00 N ATOM 0 H ARG A 423 6.216 -4.219 -2.411 1.00 0.00 H new ATOM 0 HA ARG A 423 7.464 -5.892 -4.428 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.053 -6.502 -1.801 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.869 -7.695 -2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.925 -6.010 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.040 -5.498 -1.112 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.951 -7.885 -0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 423 8.901 -8.351 -1.739 1.00 0.00 H new ATOM 0 HE ARG A 423 10.303 -6.278 -0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 423 9.315 -9.646 0.017 1.00 0.00 H new ATOM 0 HH12 ARG A 423 10.680 -10.050 1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 423 12.053 -6.805 0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 423 12.223 -8.449 1.612 1.00 0.00 H new ATOM 305 N LYS A 424 5.508 -7.266 -5.309 1.00 0.00 N ATOM 306 CA LYS A 424 4.380 -7.814 -6.053 1.00 0.00 C ATOM 307 C LYS A 424 3.859 -9.087 -5.393 1.00 0.00 C ATOM 308 O LYS A 424 3.290 -9.953 -6.056 1.00 0.00 O ATOM 309 CB LYS A 424 4.789 -8.107 -7.498 1.00 0.00 C ATOM 310 CG LYS A 424 3.613 -8.224 -8.451 1.00 0.00 C ATOM 311 CD LYS A 424 4.070 -8.260 -9.900 1.00 0.00 C ATOM 312 CE LYS A 424 4.454 -9.669 -10.327 1.00 0.00 C ATOM 313 NZ LYS A 424 3.259 -10.535 -10.519 1.00 0.00 N ATOM 0 H LYS A 424 6.401 -7.720 -5.503 1.00 0.00 H new ATOM 0 HA LYS A 424 3.582 -7.072 -6.051 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.451 -7.315 -7.847 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.361 -9.035 -7.524 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.048 -9.128 -8.224 1.00 0.00 H new ATOM 0 HG3 LYS A 424 2.938 -7.381 -8.302 1.00 0.00 H new ATOM 0 HD2 LYS A 424 3.273 -7.888 -10.544 1.00 0.00 H new ATOM 0 HD3 LYS A 424 4.923 -7.594 -10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 424 5.023 -9.625 -11.255 1.00 0.00 H new ATOM 0 HE3 LYS A 424 5.106 -10.112 -9.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 3.534 -11.398 -11.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 2.864 -10.792 -9.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 2.542 -10.021 -11.070 1.00 0.00 H new ATOM 327 N SER A 425 4.057 -9.192 -4.082 1.00 0.00 N ATOM 328 CA SER A 425 3.610 -10.361 -3.333 1.00 0.00 C ATOM 329 C SER A 425 2.708 -9.950 -2.174 1.00 0.00 C ATOM 330 O SER A 425 1.619 -10.497 -1.995 1.00 0.00 O ATOM 331 CB SER A 425 4.812 -11.146 -2.805 1.00 0.00 C ATOM 332 OG SER A 425 4.398 -12.318 -2.126 1.00 0.00 O ATOM 0 H SER A 425 4.524 -8.482 -3.517 1.00 0.00 H new ATOM 0 HA SER A 425 3.038 -10.998 -4.008 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.467 -11.415 -3.634 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.393 -10.517 -2.130 1.00 0.00 H new ATOM 0 HG SER A 425 5.185 -12.802 -1.800 1.00 0.00 H new ATOM 338 N HIS A 426 3.169 -8.982 -1.388 1.00 0.00 N ATOM 339 CA HIS A 426 2.404 -8.496 -0.245 1.00 0.00 C ATOM 340 C HIS A 426 1.050 -7.951 -0.689 1.00 0.00 C ATOM 341 O HIS A 426 0.035 -8.167 -0.027 1.00 0.00 O ATOM 342 CB HIS A 426 3.186 -7.410 0.495 1.00 0.00 C ATOM 343 CG HIS A 426 2.682 -7.147 1.880 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.230 -6.194 2.712 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.672 -7.718 2.578 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.581 -6.190 3.863 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.630 -7.106 3.807 1.00 0.00 N ATOM 0 H HIS A 426 4.068 -8.519 -1.522 1.00 0.00 H new ATOM 0 HA HIS A 426 2.235 -9.335 0.430 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.235 -7.702 0.548 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.141 -6.486 -0.081 1.00 0.00 H new ATOM 0 HD2 HIS A 426 1.021 -8.507 2.233 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.792 -5.548 4.705 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.972 -7.323 4.555 1.00 0.00 H new ATOM 355 N PHE A 427 1.043 -7.243 -1.814 1.00 0.00 N ATOM 356 CA PHE A 427 -0.186 -6.665 -2.345 1.00 0.00 C ATOM 357 C PHE A 427 -1.238 -7.746 -2.581 1.00 0.00 C ATOM 358 O PHE A 427 -2.359 -7.655 -2.081 1.00 0.00 O ATOM 359 CB PHE A 427 0.099 -5.922 -3.652 1.00 0.00 C ATOM 360 CG PHE A 427 -1.142 -5.451 -4.356 1.00 0.00 C ATOM 361 CD1 PHE A 427 -2.009 -4.563 -3.741 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.440 -5.897 -5.634 1.00 0.00 C ATOM 363 CE1 PHE A 427 -3.151 -4.128 -4.387 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.580 -5.465 -6.285 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.437 -4.580 -5.660 1.00 0.00 C ATOM 0 H PHE A 427 1.874 -7.056 -2.375 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.574 -5.959 -1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.736 -5.063 -3.441 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.659 -6.578 -4.319 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.790 -4.206 -2.745 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.774 -6.590 -6.127 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.819 -3.435 -3.897 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.801 -5.819 -7.281 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.329 -4.242 -6.166 1.00 0.00 H new ATOM 375 N ILE A 428 -0.867 -8.767 -3.345 1.00 0.00 N ATOM 376 CA ILE A 428 -1.777 -9.865 -3.647 1.00 0.00 C ATOM 377 C ILE A 428 -2.348 -10.472 -2.370 1.00 0.00 C ATOM 378 O ILE A 428 -3.564 -10.559 -2.200 1.00 0.00 O ATOM 379 CB ILE A 428 -1.076 -10.971 -4.459 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.520 -10.400 -5.765 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.040 -12.113 -4.741 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.290 -11.397 -6.564 1.00 0.00 C ATOM 0 H ILE A 428 0.057 -8.857 -3.766 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.588 -9.447 -4.243 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.244 -11.361 -3.872 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.348 -10.043 -6.377 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.104 -9.536 -5.538 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.530 -12.886 -5.315 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.392 -12.533 -3.799 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.890 -11.739 -5.311 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.652 -10.923 -7.476 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.138 -11.736 -5.970 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.336 -12.251 -6.822 1.00 0.00 H new ATOM 394 N THR A 429 -1.461 -10.891 -1.472 1.00 0.00 N ATOM 395 CA THR A 429 -1.876 -11.489 -0.210 1.00 0.00 C ATOM 396 C THR A 429 -2.695 -10.508 0.621 1.00 0.00 C ATOM 397 O THR A 429 -3.510 -10.911 1.452 1.00 0.00 O ATOM 398 CB THR A 429 -0.662 -11.956 0.617 1.00 0.00 C ATOM 399 OG1 THR A 429 0.081 -12.937 -0.115 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.107 -12.539 1.949 1.00 0.00 C ATOM 0 H THR A 429 -0.451 -10.827 -1.596 1.00 0.00 H new ATOM 0 HA THR A 429 -2.492 -12.353 -0.458 1.00 0.00 H new ATOM 0 HB THR A 429 -0.028 -11.091 0.811 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.852 -13.227 0.416 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.233 -12.862 2.515 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.647 -11.781 2.516 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.760 -13.393 1.772 1.00 0.00 H new ATOM 408 N HIS A 430 -2.475 -9.217 0.392 1.00 0.00 N ATOM 409 CA HIS A 430 -3.194 -8.178 1.119 1.00 0.00 C ATOM 410 C HIS A 430 -4.583 -7.961 0.525 1.00 0.00 C ATOM 411 O HIS A 430 -5.457 -7.379 1.165 1.00 0.00 O ATOM 412 CB HIS A 430 -2.406 -6.868 1.092 1.00 0.00 C ATOM 413 CG HIS A 430 -3.141 -5.714 1.699 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.290 -5.548 3.060 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.771 -4.663 1.123 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.980 -4.446 3.294 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.284 -3.890 2.135 1.00 0.00 N ATOM 0 H HIS A 430 -1.804 -8.866 -0.292 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.306 -8.505 2.153 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.465 -7.009 1.624 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.155 -6.626 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.854 -4.469 0.064 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.250 -4.064 4.268 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.814 -3.027 2.012 1.00 0.00 H new ATOM 425 N GLU A 431 -4.777 -8.434 -0.703 1.00 0.00 N ATOM 426 CA GLU A 431 -6.059 -8.290 -1.382 1.00 0.00 C ATOM 427 C GLU A 431 -7.054 -9.339 -0.894 1.00 0.00 C ATOM 428 O GLU A 431 -8.266 -9.167 -1.023 1.00 0.00 O ATOM 429 CB GLU A 431 -5.875 -8.411 -2.897 1.00 0.00 C ATOM 430 CG GLU A 431 -6.867 -7.586 -3.698 1.00 0.00 C ATOM 431 CD GLU A 431 -6.593 -7.631 -5.189 1.00 0.00 C ATOM 432 OE1 GLU A 431 -6.331 -8.735 -5.710 1.00 0.00 O ATOM 433 OE2 GLU A 431 -6.640 -6.563 -5.834 1.00 0.00 O ATOM 0 H GLU A 431 -4.063 -8.919 -1.247 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.456 -7.302 -1.149 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -4.863 -8.101 -3.158 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -5.971 -9.458 -3.184 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.876 -7.951 -3.507 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.832 -6.551 -3.357 1.00 0.00 H new ATOM 440 N ARG A 432 -6.533 -10.426 -0.335 1.00 0.00 N ATOM 441 CA ARG A 432 -7.374 -11.503 0.171 1.00 0.00 C ATOM 442 C ARG A 432 -8.239 -11.019 1.331 1.00 0.00 C ATOM 443 O ARG A 432 -9.434 -11.310 1.392 1.00 0.00 O ATOM 444 CB ARG A 432 -6.512 -12.684 0.620 1.00 0.00 C ATOM 445 CG ARG A 432 -5.658 -13.273 -0.490 1.00 0.00 C ATOM 446 CD ARG A 432 -5.187 -14.677 -0.146 1.00 0.00 C ATOM 447 NE ARG A 432 -6.159 -15.693 -0.541 1.00 0.00 N ATOM 448 CZ ARG A 432 -5.959 -16.998 -0.394 1.00 0.00 C ATOM 449 NH1 ARG A 432 -4.829 -17.443 0.137 1.00 0.00 N ATOM 450 NH2 ARG A 432 -6.892 -17.861 -0.778 1.00 0.00 N ATOM 0 H ARG A 432 -5.532 -10.584 -0.221 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.030 -11.828 -0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.862 -12.360 1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.160 -13.464 1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.231 -13.297 -1.417 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.795 -12.631 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.237 -14.872 -0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -5.006 -14.746 0.927 1.00 0.00 H new ATOM 0 HE ARG A 432 -7.040 -15.384 -0.952 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -4.110 -16.783 0.434 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -4.678 -18.446 0.249 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -7.763 -17.522 -1.186 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -6.738 -18.863 -0.665 1.00 0.00 H new ATOM 464 N ILE A 433 -7.626 -10.281 2.250 1.00 0.00 N ATOM 465 CA ILE A 433 -8.339 -9.756 3.408 1.00 0.00 C ATOM 466 C ILE A 433 -9.504 -8.870 2.981 1.00 0.00 C ATOM 467 O ILE A 433 -10.447 -8.655 3.744 1.00 0.00 O ATOM 468 CB ILE A 433 -7.404 -8.949 4.327 1.00 0.00 C ATOM 469 CG1 ILE A 433 -8.109 -8.618 5.644 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.947 -7.676 3.631 1.00 0.00 C ATOM 471 CD1 ILE A 433 -7.248 -7.834 6.610 1.00 0.00 C ATOM 0 H ILE A 433 -6.637 -10.033 2.215 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.722 -10.615 3.959 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.525 -9.555 4.549 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -9.012 -8.047 5.430 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.424 -9.546 6.121 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.287 -7.116 4.293 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.411 -7.933 2.717 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.815 -7.065 3.383 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.812 -7.635 7.521 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.356 -8.412 6.854 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.954 -6.890 6.152 1.00 0.00 H new ATOM 483 N HIS A 434 -9.434 -8.359 1.756 1.00 0.00 N ATOM 484 CA HIS A 434 -10.484 -7.497 1.226 1.00 0.00 C ATOM 485 C HIS A 434 -11.479 -8.301 0.394 1.00 0.00 C ATOM 486 O HIS A 434 -12.647 -7.930 0.273 1.00 0.00 O ATOM 487 CB HIS A 434 -9.876 -6.381 0.375 1.00 0.00 C ATOM 488 CG HIS A 434 -9.105 -5.374 1.172 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.574 -4.823 2.345 1.00 0.00 N ATOM 490 CD2 HIS A 434 -7.889 -4.819 0.958 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.681 -3.972 2.818 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.649 -3.952 1.994 1.00 0.00 N ATOM 0 H HIS A 434 -8.661 -8.527 1.112 1.00 0.00 H new ATOM 0 HA HIS A 434 -11.015 -7.054 2.068 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.217 -6.823 -0.372 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.674 -5.871 -0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.230 -5.021 0.126 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.778 -3.392 3.724 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -6.810 -3.384 2.109 1.00 0.00 H new