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 414 CYS SG : rot 52:sc= 0.526 USER MOD Set 1.2: A 417 CYS SG : rot -51:sc= 0.518 USER MOD Set 1.3: A 430 HIS : no HD1:sc= -0.335 K(o=0.59,f=-4.9!) USER MOD Set 1.4: A 434 HIS : no HD1:sc= -0.12 K(o=0.59,f=0.041) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 165:sc= -0.403 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0 USER MOD Single : A 419 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.0526 X(o=-0.053,f=0) USER MOD Single : A 429 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.513 5.756 -7.621 1.00 0.00 N ATOM 82 CA LYS A 410 3.703 4.785 -6.551 1.00 0.00 C ATOM 83 C LYS A 410 3.371 3.375 -7.030 1.00 0.00 C ATOM 84 O LYS A 410 2.680 3.180 -8.030 1.00 0.00 O ATOM 85 CB LYS A 410 2.829 5.144 -5.347 1.00 0.00 C ATOM 86 CG LYS A 410 3.500 6.095 -4.371 1.00 0.00 C ATOM 87 CD LYS A 410 2.755 6.153 -3.047 1.00 0.00 C ATOM 88 CE LYS A 410 3.281 5.117 -2.066 1.00 0.00 C ATOM 89 NZ LYS A 410 4.534 5.569 -1.400 1.00 0.00 N ATOM 0 HA LYS A 410 4.751 4.812 -6.253 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.903 5.595 -5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.556 4.229 -4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.527 5.775 -4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 410 3.546 7.093 -4.807 1.00 0.00 H new ATOM 0 HD2 LYS A 410 2.856 7.149 -2.615 1.00 0.00 H new ATOM 0 HD3 LYS A 410 1.692 5.986 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.522 4.913 -1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 410 3.467 4.180 -2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 4.860 4.835 -0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 5.267 5.739 -2.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 4.351 6.449 -0.877 1.00 0.00 H new ATOM 103 N PRO A 411 3.874 2.368 -6.301 1.00 0.00 N ATOM 104 CA PRO A 411 3.642 0.959 -6.632 1.00 0.00 C ATOM 105 C PRO A 411 2.196 0.538 -6.396 1.00 0.00 C ATOM 106 O PRO A 411 1.315 1.380 -6.217 1.00 0.00 O ATOM 107 CB PRO A 411 4.579 0.212 -5.679 1.00 0.00 C ATOM 108 CG PRO A 411 4.762 1.137 -4.526 1.00 0.00 C ATOM 109 CD PRO A 411 4.706 2.527 -5.097 1.00 0.00 C ATOM 0 HA PRO A 411 3.829 0.752 -7.686 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.146 -0.736 -5.361 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.531 -0.017 -6.158 1.00 0.00 H new ATOM 0 HG2 PRO A 411 3.981 0.990 -3.780 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.715 0.957 -4.029 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.264 3.233 -4.394 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.700 2.901 -5.342 1.00 0.00 H new ATOM 117 N TYR A 412 1.957 -0.769 -6.397 1.00 0.00 N ATOM 118 CA TYR A 412 0.616 -1.301 -6.185 1.00 0.00 C ATOM 119 C TYR A 412 -0.024 -0.686 -4.944 1.00 0.00 C ATOM 120 O TYR A 412 0.326 -1.031 -3.815 1.00 0.00 O ATOM 121 CB TYR A 412 0.665 -2.823 -6.046 1.00 0.00 C ATOM 122 CG TYR A 412 1.431 -3.508 -7.155 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.823 -3.791 -8.373 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.760 -3.873 -6.986 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.518 -4.418 -9.389 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.464 -4.498 -7.998 1.00 0.00 C ATOM 127 CZ TYR A 412 2.838 -4.768 -9.197 1.00 0.00 C ATOM 128 OH TYR A 412 3.535 -5.392 -10.207 1.00 0.00 O ATOM 0 H TYR A 412 2.674 -1.479 -6.542 1.00 0.00 H new ATOM 0 HA TYR A 412 0.008 -1.041 -7.052 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.122 -3.078 -5.090 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.354 -3.211 -6.026 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.210 -3.516 -8.527 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.252 -3.665 -6.047 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.030 -4.633 -10.328 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.498 -4.773 -7.851 1.00 0.00 H new ATOM 0 HH TYR A 412 4.495 -5.357 -10.012 1.00 0.00 H new ATOM 138 N VAL A 413 -0.965 0.227 -5.162 1.00 0.00 N ATOM 139 CA VAL A 413 -1.657 0.889 -4.062 1.00 0.00 C ATOM 140 C VAL A 413 -3.090 0.386 -3.931 1.00 0.00 C ATOM 141 O VAL A 413 -3.919 0.602 -4.815 1.00 0.00 O ATOM 142 CB VAL A 413 -1.677 2.418 -4.252 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.431 3.088 -3.113 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.260 2.960 -4.356 1.00 0.00 C ATOM 0 H VAL A 413 -1.266 0.525 -6.090 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.107 0.649 -3.152 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.197 2.644 -5.183 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.435 4.167 -3.264 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.457 2.721 -3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.942 2.856 -2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.293 4.041 -4.490 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.288 2.724 -3.444 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.242 2.504 -5.209 1.00 0.00 H new ATOM 154 N CYS A 414 -3.375 -0.287 -2.821 1.00 0.00 N ATOM 155 CA CYS A 414 -4.708 -0.823 -2.573 1.00 0.00 C ATOM 156 C CYS A 414 -5.770 0.260 -2.742 1.00 0.00 C ATOM 157 O CYS A 414 -5.650 1.355 -2.191 1.00 0.00 O ATOM 158 CB CYS A 414 -4.788 -1.415 -1.164 1.00 0.00 C ATOM 159 SG CYS A 414 -6.209 -2.525 -0.903 1.00 0.00 S ATOM 0 H CYS A 414 -2.701 -0.474 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.897 -1.610 -3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.869 -1.965 -0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.840 -0.600 -0.442 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.234 -3.426 -1.840 1.00 0.00 H new ATOM 164 N THR A 415 -6.810 -0.053 -3.508 1.00 0.00 N ATOM 165 CA THR A 415 -7.892 0.892 -3.751 1.00 0.00 C ATOM 166 C THR A 415 -9.047 0.666 -2.782 1.00 0.00 C ATOM 167 O THR A 415 -10.192 1.006 -3.077 1.00 0.00 O ATOM 168 CB THR A 415 -8.420 0.783 -5.194 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.916 -0.538 -5.436 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.323 1.109 -6.197 1.00 0.00 C ATOM 0 H THR A 415 -6.926 -0.954 -3.971 1.00 0.00 H new ATOM 0 HA THR A 415 -7.481 1.890 -3.597 1.00 0.00 H new ATOM 0 HB THR A 415 -9.229 1.503 -5.317 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.251 -0.598 -6.355 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.719 1.026 -7.209 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.967 2.125 -6.029 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.496 0.410 -6.072 1.00 0.00 H new ATOM 178 N GLU A 416 -8.738 0.092 -1.624 1.00 0.00 N ATOM 179 CA GLU A 416 -9.752 -0.178 -0.611 1.00 0.00 C ATOM 180 C GLU A 416 -9.395 0.498 0.710 1.00 0.00 C ATOM 181 O GLU A 416 -10.271 0.967 1.437 1.00 0.00 O ATOM 182 CB GLU A 416 -9.905 -1.686 -0.400 1.00 0.00 C ATOM 183 CG GLU A 416 -11.159 -2.069 0.367 1.00 0.00 C ATOM 184 CD GLU A 416 -12.423 -1.532 -0.276 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.422 -1.327 -1.507 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.414 -1.317 0.454 1.00 0.00 O ATOM 0 H GLU A 416 -7.794 -0.195 -1.364 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.699 0.230 -0.964 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.918 -2.181 -1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -9.033 -2.060 0.136 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -11.223 -3.155 0.433 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.086 -1.692 1.387 1.00 0.00 H new ATOM 193 N CYS A 417 -8.102 0.542 1.015 1.00 0.00 N ATOM 194 CA CYS A 417 -7.628 1.158 2.248 1.00 0.00 C ATOM 195 C CYS A 417 -6.690 2.324 1.947 1.00 0.00 C ATOM 196 O CYS A 417 -6.748 3.366 2.599 1.00 0.00 O ATOM 197 CB CYS A 417 -6.910 0.123 3.117 1.00 0.00 C ATOM 198 SG CYS A 417 -5.647 -0.844 2.230 1.00 0.00 S ATOM 0 H CYS A 417 -7.364 0.158 0.425 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.493 1.540 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.438 0.634 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.649 -0.561 3.534 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.164 -1.342 1.146 1.00 0.00 H new ATOM 203 N GLY A 418 -5.824 2.139 0.955 1.00 0.00 N ATOM 204 CA GLY A 418 -4.886 3.183 0.584 1.00 0.00 C ATOM 205 C GLY A 418 -3.468 2.866 1.013 1.00 0.00 C ATOM 206 O GLY A 418 -2.760 3.730 1.533 1.00 0.00 O ATOM 0 H GLY A 418 -5.755 1.285 0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.913 3.324 -0.497 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.197 4.125 1.036 1.00 0.00 H new ATOM 210 N LYS A 419 -3.050 1.623 0.798 1.00 0.00 N ATOM 211 CA LYS A 419 -1.706 1.193 1.166 1.00 0.00 C ATOM 212 C LYS A 419 -0.903 0.801 -0.070 1.00 0.00 C ATOM 213 O LYS A 419 -1.397 0.087 -0.942 1.00 0.00 O ATOM 214 CB LYS A 419 -1.774 0.013 2.139 1.00 0.00 C ATOM 215 CG LYS A 419 -1.821 0.430 3.598 1.00 0.00 C ATOM 216 CD LYS A 419 -3.241 0.731 4.047 1.00 0.00 C ATOM 217 CE LYS A 419 -3.259 1.530 5.341 1.00 0.00 C ATOM 218 NZ LYS A 419 -3.171 0.650 6.539 1.00 0.00 N ATOM 0 H LYS A 419 -3.623 0.895 0.371 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.205 2.029 1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.657 -0.584 1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.907 -0.628 1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.403 -0.363 4.218 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -1.197 1.312 3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -3.760 1.288 3.267 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -3.785 -0.203 4.187 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -2.426 2.233 5.345 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -4.174 2.120 5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -3.186 1.233 7.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.979 -0.004 6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -2.286 0.105 6.505 1.00 0.00 H new ATOM 232 N ALA A 420 0.338 1.271 -0.137 1.00 0.00 N ATOM 233 CA ALA A 420 1.211 0.966 -1.265 1.00 0.00 C ATOM 234 C ALA A 420 2.108 -0.228 -0.958 1.00 0.00 C ATOM 235 O ALA A 420 2.497 -0.446 0.190 1.00 0.00 O ATOM 236 CB ALA A 420 2.052 2.182 -1.625 1.00 0.00 C ATOM 0 H ALA A 420 0.762 1.864 0.576 1.00 0.00 H new ATOM 0 HA ALA A 420 0.584 0.706 -2.118 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.699 1.940 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.397 3.010 -1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.663 2.468 -0.769 1.00 0.00 H new ATOM 242 N PHE A 421 2.432 -1.000 -1.990 1.00 0.00 N ATOM 243 CA PHE A 421 3.282 -2.173 -1.830 1.00 0.00 C ATOM 244 C PHE A 421 4.332 -2.240 -2.936 1.00 0.00 C ATOM 245 O PHE A 421 4.045 -2.672 -4.053 1.00 0.00 O ATOM 246 CB PHE A 421 2.435 -3.448 -1.837 1.00 0.00 C ATOM 247 CG PHE A 421 1.273 -3.401 -0.887 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.445 -3.706 0.454 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.009 -3.052 -1.334 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.378 -3.663 1.331 1.00 0.00 C ATOM 251 CE2 PHE A 421 -1.062 -3.007 -0.461 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.877 -3.315 0.873 1.00 0.00 C ATOM 0 H PHE A 421 2.118 -0.834 -2.946 1.00 0.00 H new ATOM 0 HA PHE A 421 3.795 -2.091 -0.872 1.00 0.00 H new ATOM 0 HB2 PHE A 421 2.062 -3.621 -2.846 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.069 -4.297 -1.581 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.424 -3.980 0.818 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.141 -2.812 -2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 421 0.526 -3.901 2.374 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -2.042 -2.731 -0.821 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.713 -3.284 1.556 1.00 0.00 H new ATOM 262 N ILE A 422 5.547 -1.809 -2.616 1.00 0.00 N ATOM 263 CA ILE A 422 6.639 -1.820 -3.582 1.00 0.00 C ATOM 264 C ILE A 422 6.858 -3.219 -4.148 1.00 0.00 C ATOM 265 O ILE A 422 7.274 -3.377 -5.296 1.00 0.00 O ATOM 266 CB ILE A 422 7.953 -1.322 -2.951 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.774 0.093 -2.398 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.079 -1.359 -3.974 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.846 0.495 -1.409 1.00 0.00 C ATOM 0 H ILE A 422 5.800 -1.448 -1.696 1.00 0.00 H new ATOM 0 HA ILE A 422 6.354 -1.145 -4.389 1.00 0.00 H new ATOM 0 HB ILE A 422 8.217 -1.983 -2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.772 0.801 -3.227 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.800 0.165 -1.915 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.001 -1.004 -3.513 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.219 -2.382 -4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.825 -0.718 -4.818 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.656 1.509 -1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 422 8.834 -0.190 -0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.821 0.456 -1.894 1.00 0.00 H new ATOM 281 N ARG A 423 6.574 -4.231 -3.335 1.00 0.00 N ATOM 282 CA ARG A 423 6.739 -5.618 -3.755 1.00 0.00 C ATOM 283 C ARG A 423 5.547 -6.079 -4.588 1.00 0.00 C ATOM 284 O ARG A 423 4.565 -5.353 -4.743 1.00 0.00 O ATOM 285 CB ARG A 423 6.905 -6.526 -2.536 1.00 0.00 C ATOM 286 CG ARG A 423 8.332 -6.593 -2.016 1.00 0.00 C ATOM 287 CD ARG A 423 8.483 -7.656 -0.938 1.00 0.00 C ATOM 288 NE ARG A 423 8.221 -7.124 0.396 1.00 0.00 N ATOM 289 CZ ARG A 423 8.644 -7.703 1.514 1.00 0.00 C ATOM 290 NH1 ARG A 423 9.345 -8.827 1.458 1.00 0.00 N ATOM 291 NH2 ARG A 423 8.366 -7.158 2.692 1.00 0.00 N ATOM 0 H ARG A 423 6.229 -4.117 -2.382 1.00 0.00 H new ATOM 0 HA ARG A 423 7.636 -5.681 -4.371 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.253 -6.171 -1.738 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.574 -7.532 -2.795 1.00 0.00 H new ATOM 0 HG2 ARG A 423 9.011 -6.810 -2.840 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.620 -5.622 -1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.797 -8.478 -1.141 1.00 0.00 H new ATOM 0 HD3 ARG A 423 9.492 -8.067 -0.973 1.00 0.00 H new ATOM 0 HE ARG A 423 7.684 -6.260 0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 423 9.561 -9.249 0.555 1.00 0.00 H new ATOM 0 HH12 ARG A 423 9.669 -9.270 2.318 1.00 0.00 H new ATOM 0 HH21 ARG A 423 7.827 -6.293 2.739 1.00 0.00 H new ATOM 0 HH22 ARG A 423 8.691 -7.604 3.550 1.00 0.00 H new ATOM 305 N LYS A 424 5.640 -7.292 -5.123 1.00 0.00 N ATOM 306 CA LYS A 424 4.569 -7.852 -5.940 1.00 0.00 C ATOM 307 C LYS A 424 4.049 -9.153 -5.338 1.00 0.00 C ATOM 308 O LYS A 424 3.523 -10.010 -6.047 1.00 0.00 O ATOM 309 CB LYS A 424 5.065 -8.100 -7.366 1.00 0.00 C ATOM 310 CG LYS A 424 3.947 -8.209 -8.389 1.00 0.00 C ATOM 311 CD LYS A 424 4.340 -9.105 -9.552 1.00 0.00 C ATOM 312 CE LYS A 424 5.344 -8.420 -10.467 1.00 0.00 C ATOM 313 NZ LYS A 424 5.543 -9.176 -11.735 1.00 0.00 N ATOM 0 H LYS A 424 6.446 -7.906 -5.006 1.00 0.00 H new ATOM 0 HA LYS A 424 3.751 -7.132 -5.966 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.733 -7.289 -7.655 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.652 -9.018 -7.383 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.052 -8.605 -7.910 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.696 -7.216 -8.762 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.767 -10.032 -9.170 1.00 0.00 H new ATOM 0 HD3 LYS A 424 3.451 -9.374 -10.122 1.00 0.00 H new ATOM 0 HE2 LYS A 424 4.999 -7.412 -10.695 1.00 0.00 H new ATOM 0 HE3 LYS A 424 6.298 -8.320 -9.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 6.234 -8.678 -12.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 5.897 -10.130 -11.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.638 -9.249 -12.241 1.00 0.00 H new ATOM 327 N SER A 425 4.200 -9.294 -4.024 1.00 0.00 N ATOM 328 CA SER A 425 3.748 -10.492 -3.327 1.00 0.00 C ATOM 329 C SER A 425 2.811 -10.131 -2.178 1.00 0.00 C ATOM 330 O SER A 425 1.762 -10.751 -1.998 1.00 0.00 O ATOM 331 CB SER A 425 4.945 -11.281 -2.795 1.00 0.00 C ATOM 332 OG SER A 425 5.642 -11.924 -3.849 1.00 0.00 O ATOM 0 H SER A 425 4.632 -8.593 -3.422 1.00 0.00 H new ATOM 0 HA SER A 425 3.201 -11.111 -4.038 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.620 -10.610 -2.265 1.00 0.00 H new ATOM 0 HB3 SER A 425 4.603 -12.024 -2.074 1.00 0.00 H new ATOM 0 HG SER A 425 6.404 -12.420 -3.483 1.00 0.00 H new ATOM 338 N HIS A 426 3.197 -9.123 -1.403 1.00 0.00 N ATOM 339 CA HIS A 426 2.393 -8.677 -0.271 1.00 0.00 C ATOM 340 C HIS A 426 1.052 -8.121 -0.742 1.00 0.00 C ATOM 341 O HIS A 426 0.060 -8.166 -0.015 1.00 0.00 O ATOM 342 CB HIS A 426 3.145 -7.614 0.530 1.00 0.00 C ATOM 343 CG HIS A 426 2.547 -7.343 1.876 1.00 0.00 C ATOM 344 ND1 HIS A 426 2.864 -6.233 2.631 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.644 -8.044 2.601 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.184 -6.265 3.763 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.435 -7.353 3.769 1.00 0.00 N ATOM 0 H HIS A 426 4.062 -8.599 -1.538 1.00 0.00 H new ATOM 0 HA HIS A 426 2.205 -9.538 0.370 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.180 -7.932 0.659 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.166 -6.687 -0.043 1.00 0.00 H new ATOM 0 HD2 HIS A 426 1.175 -8.974 2.314 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.232 -5.527 4.550 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.804 -7.634 4.519 1.00 0.00 H new ATOM 355 N PHE A 427 1.031 -7.598 -1.963 1.00 0.00 N ATOM 356 CA PHE A 427 -0.187 -7.032 -2.531 1.00 0.00 C ATOM 357 C PHE A 427 -1.199 -8.128 -2.851 1.00 0.00 C ATOM 358 O PHE A 427 -2.333 -8.101 -2.372 1.00 0.00 O ATOM 359 CB PHE A 427 0.137 -6.236 -3.797 1.00 0.00 C ATOM 360 CG PHE A 427 -1.082 -5.753 -4.531 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.915 -4.802 -3.965 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.394 -6.251 -5.785 1.00 0.00 C ATOM 363 CE1 PHE A 427 -3.038 -4.357 -4.638 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.515 -5.810 -6.463 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.337 -4.861 -5.889 1.00 0.00 C ATOM 0 H PHE A 427 1.843 -7.554 -2.578 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.625 -6.362 -1.791 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.754 -5.378 -3.529 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.731 -6.859 -4.466 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.685 -4.404 -2.988 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.754 -6.993 -6.239 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.681 -3.616 -4.186 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.747 -6.207 -7.440 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.212 -4.513 -6.417 1.00 0.00 H new ATOM 375 N ILE A 428 -0.780 -9.091 -3.666 1.00 0.00 N ATOM 376 CA ILE A 428 -1.649 -10.197 -4.050 1.00 0.00 C ATOM 377 C ILE A 428 -2.266 -10.863 -2.824 1.00 0.00 C ATOM 378 O ILE A 428 -3.393 -11.356 -2.873 1.00 0.00 O ATOM 379 CB ILE A 428 -0.884 -11.256 -4.865 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.280 -10.626 -6.122 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.807 -12.408 -5.235 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.590 -11.575 -6.916 1.00 0.00 C ATOM 0 H ILE A 428 0.155 -9.128 -4.073 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.441 -9.776 -4.669 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.072 -11.648 -4.252 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.086 -10.265 -6.761 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.312 -9.757 -5.834 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.252 -13.148 -5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.194 -12.870 -4.327 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.637 -12.032 -5.833 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.984 -11.061 -7.793 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.417 -11.917 -6.294 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.003 -12.432 -7.235 1.00 0.00 H new ATOM 394 N THR A 429 -1.520 -10.872 -1.724 1.00 0.00 N ATOM 395 CA THR A 429 -1.993 -11.476 -0.485 1.00 0.00 C ATOM 396 C THR A 429 -2.774 -10.471 0.353 1.00 0.00 C ATOM 397 O THR A 429 -3.619 -10.849 1.166 1.00 0.00 O ATOM 398 CB THR A 429 -0.824 -12.028 0.353 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.121 -13.032 -0.388 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.327 -12.616 1.663 1.00 0.00 C ATOM 0 H THR A 429 -0.585 -10.468 -1.666 1.00 0.00 H new ATOM 0 HA THR A 429 -2.650 -12.299 -0.765 1.00 0.00 H new ATOM 0 HB THR A 429 -0.148 -11.204 0.579 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.621 -13.377 0.151 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.484 -12.999 2.237 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.836 -11.842 2.238 1.00 0.00 H new ATOM 0 HG23 THR A 429 -2.023 -13.429 1.454 1.00 0.00 H new ATOM 408 N HIS A 430 -2.487 -9.189 0.152 1.00 0.00 N ATOM 409 CA HIS A 430 -3.165 -8.129 0.889 1.00 0.00 C ATOM 410 C HIS A 430 -4.603 -7.966 0.407 1.00 0.00 C ATOM 411 O HIS A 430 -5.428 -7.354 1.084 1.00 0.00 O ATOM 412 CB HIS A 430 -2.410 -6.808 0.735 1.00 0.00 C ATOM 413 CG HIS A 430 -3.105 -5.643 1.370 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.106 -5.418 2.730 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.822 -4.635 0.822 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.795 -4.322 2.992 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.240 -3.827 1.851 1.00 0.00 N ATOM 0 H HIS A 430 -1.789 -8.859 -0.515 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.183 -8.408 1.943 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.418 -6.913 1.175 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.268 -6.602 -0.326 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.027 -4.492 -0.229 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.966 -3.902 3.972 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.803 -2.982 1.750 1.00 0.00 H new ATOM 425 N GLU A 431 -4.895 -8.516 -0.767 1.00 0.00 N ATOM 426 CA GLU A 431 -6.233 -8.429 -1.340 1.00 0.00 C ATOM 427 C GLU A 431 -7.161 -9.467 -0.715 1.00 0.00 C ATOM 428 O GLU A 431 -8.381 -9.307 -0.719 1.00 0.00 O ATOM 429 CB GLU A 431 -6.177 -8.626 -2.856 1.00 0.00 C ATOM 430 CG GLU A 431 -5.978 -7.334 -3.631 1.00 0.00 C ATOM 431 CD GLU A 431 -7.176 -6.409 -3.539 1.00 0.00 C ATOM 432 OE1 GLU A 431 -8.250 -6.774 -4.061 1.00 0.00 O ATOM 433 OE2 GLU A 431 -7.038 -5.319 -2.945 1.00 0.00 O ATOM 0 H GLU A 431 -4.223 -9.027 -1.340 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.629 -7.436 -1.125 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.364 -9.312 -3.095 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -7.101 -9.099 -3.187 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -5.096 -6.819 -3.251 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -5.784 -7.569 -4.678 1.00 0.00 H new ATOM 440 N ARG A 432 -6.572 -10.532 -0.179 1.00 0.00 N ATOM 441 CA ARG A 432 -7.345 -11.597 0.447 1.00 0.00 C ATOM 442 C ARG A 432 -8.125 -11.070 1.648 1.00 0.00 C ATOM 443 O ARG A 432 -9.306 -11.373 1.815 1.00 0.00 O ATOM 444 CB ARG A 432 -6.422 -12.736 0.886 1.00 0.00 C ATOM 445 CG ARG A 432 -5.489 -13.220 -0.212 1.00 0.00 C ATOM 446 CD ARG A 432 -4.932 -14.601 0.099 1.00 0.00 C ATOM 447 NE ARG A 432 -4.171 -14.616 1.346 1.00 0.00 N ATOM 448 CZ ARG A 432 -3.441 -15.650 1.748 1.00 0.00 C ATOM 449 NH1 ARG A 432 -3.372 -16.746 1.007 1.00 0.00 N ATOM 450 NH2 ARG A 432 -2.776 -15.587 2.895 1.00 0.00 N ATOM 0 H ARG A 432 -5.563 -10.679 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.055 -11.976 -0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.827 -12.403 1.736 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.030 -13.573 1.230 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.025 -13.248 -1.161 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.668 -12.513 -0.331 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -5.752 -15.316 0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.291 -14.927 -0.721 1.00 0.00 H new ATOM 0 HE ARG A 432 -4.202 -13.787 1.940 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -3.881 -16.798 0.124 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -2.810 -17.538 1.319 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -2.826 -14.744 3.468 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -2.215 -16.381 3.204 1.00 0.00 H new ATOM 464 N ILE A 433 -7.455 -10.279 2.480 1.00 0.00 N ATOM 465 CA ILE A 433 -8.086 -9.709 3.665 1.00 0.00 C ATOM 466 C ILE A 433 -9.309 -8.879 3.290 1.00 0.00 C ATOM 467 O ILE A 433 -10.202 -8.665 4.111 1.00 0.00 O ATOM 468 CB ILE A 433 -7.103 -8.826 4.455 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.705 -8.440 5.808 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.747 -7.582 3.655 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.790 -7.582 6.654 1.00 0.00 C ATOM 0 H ILE A 433 -6.477 -10.018 2.356 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.395 -10.545 4.292 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.190 -9.394 4.632 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.640 -7.905 5.641 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -7.951 -9.348 6.359 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.051 -6.968 4.227 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.282 -7.875 2.714 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.652 -7.010 3.450 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.282 -7.347 7.598 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -5.864 -8.123 6.852 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.564 -6.658 6.123 1.00 0.00 H new ATOM 483 N HIS A 434 -9.345 -8.416 2.045 1.00 0.00 N ATOM 484 CA HIS A 434 -10.461 -7.612 1.560 1.00 0.00 C ATOM 485 C HIS A 434 -11.509 -8.489 0.881 1.00 0.00 C ATOM 486 O HIS A 434 -12.639 -8.606 1.357 1.00 0.00 O ATOM 487 CB HIS A 434 -9.963 -6.545 0.585 1.00 0.00 C ATOM 488 CG HIS A 434 -9.215 -5.430 1.248 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.581 -4.899 2.467 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.115 -4.745 0.857 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.739 -3.935 2.796 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.840 -3.822 1.835 1.00 0.00 N ATOM 0 H HIS A 434 -8.614 -8.584 1.353 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.923 -7.123 2.418 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.316 -7.015 -0.156 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.815 -6.130 0.047 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.557 -4.897 -0.055 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.779 -3.341 3.697 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -7.067 -3.157 1.822 1.00 0.00 H new