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 110:sc= 0.533 USER MOD Set 1.2: A 417 CYS SG : rot -52:sc= 1.16 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.485 K(o=2.1,f=-2.7!) USER MOD Set 1.4: A 434 HIS : no HD1:sc= -0.0505 K(o=2.1,f=0.79) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 165:sc= -0.451 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0 USER MOD Single : A 419 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0381) USER MOD Single : A 424 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 SER OG : rot 180:sc= -0.017 USER MOD Single : A 426 HIS : no HD1:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 429 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.747 5.707 -7.541 1.00 0.00 N ATOM 82 CA LYS A 410 3.890 4.720 -6.477 1.00 0.00 C ATOM 83 C LYS A 410 3.528 3.325 -6.978 1.00 0.00 C ATOM 84 O LYS A 410 2.850 3.160 -7.992 1.00 0.00 O ATOM 85 CB LYS A 410 3.004 5.092 -5.286 1.00 0.00 C ATOM 86 CG LYS A 410 3.690 5.998 -4.278 1.00 0.00 C ATOM 87 CD LYS A 410 2.708 6.529 -3.247 1.00 0.00 C ATOM 88 CE LYS A 410 2.035 7.807 -3.725 1.00 0.00 C ATOM 89 NZ LYS A 410 1.555 8.639 -2.587 1.00 0.00 N ATOM 0 HA LYS A 410 4.932 4.714 -6.158 1.00 0.00 H new ATOM 0 HB2 LYS A 410 2.105 5.586 -5.653 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.684 4.180 -4.783 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.485 5.448 -3.775 1.00 0.00 H new ATOM 0 HG3 LYS A 410 4.160 6.833 -4.798 1.00 0.00 H new ATOM 0 HD2 LYS A 410 1.951 5.773 -3.041 1.00 0.00 H new ATOM 0 HD3 LYS A 410 3.231 6.720 -2.310 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.737 8.384 -4.326 1.00 0.00 H new ATOM 0 HE3 LYS A 410 1.194 7.555 -4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 1.103 9.501 -2.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 0.866 8.097 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 2.361 8.901 -1.984 1.00 0.00 H new ATOM 103 N PRO A 411 3.988 2.296 -6.250 1.00 0.00 N ATOM 104 CA PRO A 411 3.722 0.898 -6.600 1.00 0.00 C ATOM 105 C PRO A 411 2.260 0.516 -6.395 1.00 0.00 C ATOM 106 O PRO A 411 1.401 1.381 -6.223 1.00 0.00 O ATOM 107 CB PRO A 411 4.619 0.115 -5.638 1.00 0.00 C ATOM 108 CG PRO A 411 4.807 1.023 -4.472 1.00 0.00 C ATOM 109 CD PRO A 411 4.802 2.420 -5.029 1.00 0.00 C ATOM 0 HA PRO A 411 3.923 0.696 -7.652 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.153 -0.824 -5.338 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.573 -0.136 -6.102 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.008 0.891 -3.742 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.745 0.811 -3.960 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.368 3.131 -4.327 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.811 2.768 -5.252 1.00 0.00 H new ATOM 117 N TYR A 412 1.985 -0.783 -6.414 1.00 0.00 N ATOM 118 CA TYR A 412 0.626 -1.279 -6.232 1.00 0.00 C ATOM 119 C TYR A 412 -0.020 -0.658 -4.997 1.00 0.00 C ATOM 120 O TYR A 412 0.302 -1.020 -3.865 1.00 0.00 O ATOM 121 CB TYR A 412 0.629 -2.803 -6.108 1.00 0.00 C ATOM 122 CG TYR A 412 1.395 -3.499 -7.210 1.00 0.00 C ATOM 123 CD1 TYR A 412 0.802 -3.753 -8.441 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.711 -3.903 -7.021 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.498 -4.389 -9.451 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.415 -4.538 -8.026 1.00 0.00 C ATOM 127 CZ TYR A 412 2.804 -4.779 -9.239 1.00 0.00 C ATOM 128 OH TYR A 412 3.501 -5.413 -10.242 1.00 0.00 O ATOM 0 H TYR A 412 2.685 -1.512 -6.554 1.00 0.00 H new ATOM 0 HA TYR A 412 0.042 -0.994 -7.107 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.061 -3.080 -5.146 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.400 -3.161 -6.110 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.220 -3.448 -8.611 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.192 -3.717 -6.072 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.022 -4.580 -10.401 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.438 -4.844 -7.863 1.00 0.00 H new ATOM 0 HH TYR A 412 4.458 -5.407 -10.030 1.00 0.00 H new ATOM 138 N VAL A 413 -0.935 0.279 -5.223 1.00 0.00 N ATOM 139 CA VAL A 413 -1.628 0.951 -4.130 1.00 0.00 C ATOM 140 C VAL A 413 -3.043 0.409 -3.962 1.00 0.00 C ATOM 141 O VAL A 413 -3.868 0.505 -4.872 1.00 0.00 O ATOM 142 CB VAL A 413 -1.696 2.472 -4.359 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.445 3.150 -3.222 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.297 3.051 -4.507 1.00 0.00 C ATOM 0 H VAL A 413 -1.214 0.590 -6.153 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.056 0.754 -3.223 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.242 2.659 -5.284 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.483 4.225 -3.401 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.459 2.755 -3.168 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.930 2.957 -2.281 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.364 4.127 -4.668 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.276 2.855 -3.601 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.201 2.587 -5.358 1.00 0.00 H new ATOM 154 N CYS A 414 -3.319 -0.160 -2.794 1.00 0.00 N ATOM 155 CA CYS A 414 -4.634 -0.718 -2.505 1.00 0.00 C ATOM 156 C CYS A 414 -5.720 0.344 -2.656 1.00 0.00 C ATOM 157 O CYS A 414 -5.650 1.412 -2.046 1.00 0.00 O ATOM 158 CB CYS A 414 -4.666 -1.298 -1.090 1.00 0.00 C ATOM 159 SG CYS A 414 -6.181 -2.234 -0.704 1.00 0.00 S ATOM 0 H CYS A 414 -2.648 -0.247 -2.031 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.828 -1.516 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.804 -1.952 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.562 -0.484 -0.373 1.00 0.00 H new ATOM 0 HG CYS A 414 -5.898 -3.500 -0.613 1.00 0.00 H new ATOM 164 N THR A 415 -6.725 0.043 -3.473 1.00 0.00 N ATOM 165 CA THR A 415 -7.825 0.971 -3.705 1.00 0.00 C ATOM 166 C THR A 415 -9.008 0.659 -2.796 1.00 0.00 C ATOM 167 O THR A 415 -10.157 0.928 -3.145 1.00 0.00 O ATOM 168 CB THR A 415 -8.294 0.930 -5.172 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.666 -0.406 -5.530 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.198 1.424 -6.105 1.00 0.00 C ATOM 0 H THR A 415 -6.800 -0.836 -3.985 1.00 0.00 H new ATOM 0 HA THR A 415 -7.450 1.969 -3.479 1.00 0.00 H new ATOM 0 HB THR A 415 -9.158 1.587 -5.273 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.965 -0.423 -6.463 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.552 1.386 -7.135 1.00 0.00 H new ATOM 0 HG22 THR A 415 -6.938 2.451 -5.849 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.318 0.790 -6.000 1.00 0.00 H new ATOM 178 N GLU A 416 -8.719 0.091 -1.630 1.00 0.00 N ATOM 179 CA GLU A 416 -9.761 -0.257 -0.671 1.00 0.00 C ATOM 180 C GLU A 416 -9.508 0.415 0.675 1.00 0.00 C ATOM 181 O GLU A 416 -10.423 0.967 1.288 1.00 0.00 O ATOM 182 CB GLU A 416 -9.832 -1.775 -0.491 1.00 0.00 C ATOM 183 CG GLU A 416 -11.076 -2.242 0.247 1.00 0.00 C ATOM 184 CD GLU A 416 -12.323 -2.178 -0.613 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.308 -2.750 -1.723 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.314 -1.556 -0.176 1.00 0.00 O ATOM 0 H GLU A 416 -7.773 -0.138 -1.326 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.714 0.100 -1.062 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.801 -2.251 -1.471 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.949 -2.110 0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.928 -3.266 0.590 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.220 -1.626 1.135 1.00 0.00 H new ATOM 193 N CYS A 417 -8.261 0.364 1.131 1.00 0.00 N ATOM 194 CA CYS A 417 -7.886 0.966 2.404 1.00 0.00 C ATOM 195 C CYS A 417 -6.877 2.092 2.198 1.00 0.00 C ATOM 196 O CYS A 417 -6.835 3.051 2.966 1.00 0.00 O ATOM 197 CB CYS A 417 -7.300 -0.094 3.340 1.00 0.00 C ATOM 198 SG CYS A 417 -5.800 -0.905 2.698 1.00 0.00 S ATOM 0 H CYS A 417 -7.492 -0.089 0.637 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.784 1.386 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.067 0.371 4.298 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.058 -0.854 3.531 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.025 -1.344 1.495 1.00 0.00 H new ATOM 203 N GLY A 418 -6.065 1.967 1.152 1.00 0.00 N ATOM 204 CA GLY A 418 -5.067 2.980 0.863 1.00 0.00 C ATOM 205 C GLY A 418 -3.697 2.615 1.399 1.00 0.00 C ATOM 206 O GLY A 418 -3.305 3.063 2.477 1.00 0.00 O ATOM 0 H GLY A 418 -6.081 1.183 0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -5.004 3.127 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.382 3.929 1.296 1.00 0.00 H new ATOM 210 N LYS A 419 -2.967 1.799 0.647 1.00 0.00 N ATOM 211 CA LYS A 419 -1.633 1.373 1.053 1.00 0.00 C ATOM 212 C LYS A 419 -0.812 0.932 -0.155 1.00 0.00 C ATOM 213 O LYS A 419 -1.267 0.125 -0.966 1.00 0.00 O ATOM 214 CB LYS A 419 -1.726 0.228 2.064 1.00 0.00 C ATOM 215 CG LYS A 419 -1.843 0.697 3.504 1.00 0.00 C ATOM 216 CD LYS A 419 -1.652 -0.450 4.482 1.00 0.00 C ATOM 217 CE LYS A 419 -0.183 -0.809 4.641 1.00 0.00 C ATOM 218 NZ LYS A 419 0.544 0.189 5.475 1.00 0.00 N ATOM 0 H LYS A 419 -3.277 1.419 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.134 2.222 1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.590 -0.391 1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.843 -0.404 1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.098 1.469 3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -2.821 1.151 3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.067 -0.176 5.452 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -2.205 -1.322 4.134 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -0.097 -1.795 5.097 1.00 0.00 H new ATOM 0 HE3 LYS A 419 0.284 -0.871 3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 1.498 -0.165 5.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 0.616 1.088 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 0.026 0.342 6.364 1.00 0.00 H new ATOM 232 N ALA A 420 0.400 1.465 -0.268 1.00 0.00 N ATOM 233 CA ALA A 420 1.285 1.124 -1.375 1.00 0.00 C ATOM 234 C ALA A 420 2.179 -0.058 -1.018 1.00 0.00 C ATOM 235 O ALA A 420 2.651 -0.174 0.113 1.00 0.00 O ATOM 236 CB ALA A 420 2.129 2.328 -1.766 1.00 0.00 C ATOM 0 H ALA A 420 0.792 2.135 0.394 1.00 0.00 H new ATOM 0 HA ALA A 420 0.668 0.835 -2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.785 2.059 -2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.477 3.146 -2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.731 2.643 -0.913 1.00 0.00 H new ATOM 242 N PHE A 421 2.408 -0.935 -1.990 1.00 0.00 N ATOM 243 CA PHE A 421 3.245 -2.110 -1.777 1.00 0.00 C ATOM 244 C PHE A 421 4.296 -2.236 -2.877 1.00 0.00 C ATOM 245 O PHE A 421 3.993 -2.658 -3.994 1.00 0.00 O ATOM 246 CB PHE A 421 2.384 -3.374 -1.732 1.00 0.00 C ATOM 247 CG PHE A 421 1.383 -3.378 -0.612 1.00 0.00 C ATOM 248 CD1 PHE A 421 0.174 -2.715 -0.744 1.00 0.00 C ATOM 249 CD2 PHE A 421 1.651 -4.045 0.572 1.00 0.00 C ATOM 250 CE1 PHE A 421 -0.748 -2.716 0.285 1.00 0.00 C ATOM 251 CE2 PHE A 421 0.732 -4.050 1.605 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.470 -3.385 1.460 1.00 0.00 C ATOM 0 H PHE A 421 2.026 -0.854 -2.932 1.00 0.00 H new ATOM 0 HA PHE A 421 3.756 -1.993 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.857 -3.479 -2.680 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.034 -4.243 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE A 421 -0.050 -2.191 -1.662 1.00 0.00 H new ATOM 0 HD2 PHE A 421 2.589 -4.567 0.690 1.00 0.00 H new ATOM 0 HE1 PHE A 421 -1.686 -2.193 0.170 1.00 0.00 H new ATOM 0 HE2 PHE A 421 0.954 -4.573 2.524 1.00 0.00 H new ATOM 0 HZ PHE A 421 -1.191 -3.388 2.264 1.00 0.00 H new ATOM 262 N ILE A 422 5.530 -1.866 -2.553 1.00 0.00 N ATOM 263 CA ILE A 422 6.625 -1.938 -3.512 1.00 0.00 C ATOM 264 C ILE A 422 6.836 -3.367 -4.000 1.00 0.00 C ATOM 265 O ILE A 422 7.320 -3.590 -5.110 1.00 0.00 O ATOM 266 CB ILE A 422 7.940 -1.415 -2.905 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.760 0.018 -2.401 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.062 -1.484 -3.931 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.913 0.510 -1.554 1.00 0.00 C ATOM 0 H ILE A 422 5.797 -1.513 -1.634 1.00 0.00 H new ATOM 0 HA ILE A 422 6.347 -1.306 -4.356 1.00 0.00 H new ATOM 0 HB ILE A 422 8.209 -2.047 -2.059 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.638 0.683 -3.256 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.841 0.077 -1.818 1.00 0.00 H new ATOM 0 HG21 ILE A 422 9.985 -1.111 -3.487 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.203 -2.518 -4.247 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.803 -0.873 -4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.717 1.533 -1.232 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.022 -0.132 -0.680 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.832 0.484 -2.140 1.00 0.00 H new ATOM 281 N ARG A 423 6.469 -4.333 -3.163 1.00 0.00 N ATOM 282 CA ARG A 423 6.618 -5.741 -3.509 1.00 0.00 C ATOM 283 C ARG A 423 5.423 -6.230 -4.321 1.00 0.00 C ATOM 284 O ARG A 423 4.316 -5.705 -4.196 1.00 0.00 O ATOM 285 CB ARG A 423 6.768 -6.586 -2.242 1.00 0.00 C ATOM 286 CG ARG A 423 8.086 -6.369 -1.517 1.00 0.00 C ATOM 287 CD ARG A 423 8.029 -6.889 -0.089 1.00 0.00 C ATOM 288 NE ARG A 423 9.289 -6.683 0.619 1.00 0.00 N ATOM 289 CZ ARG A 423 9.470 -6.984 1.900 1.00 0.00 C ATOM 290 NH1 ARG A 423 8.477 -7.502 2.609 1.00 0.00 N ATOM 291 NH2 ARG A 423 10.647 -6.768 2.474 1.00 0.00 N ATOM 0 H ARG A 423 6.067 -4.166 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 423 7.516 -5.847 -4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 423 5.947 -6.356 -1.563 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.677 -7.640 -2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.887 -6.874 -2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.327 -5.306 -1.509 1.00 0.00 H new ATOM 0 HD2 ARG A 423 7.225 -6.386 0.448 1.00 0.00 H new ATOM 0 HD3 ARG A 423 7.789 -7.952 -0.100 1.00 0.00 H new ATOM 0 HE ARG A 423 10.073 -6.286 0.102 1.00 0.00 H new ATOM 0 HH11 ARG A 423 7.571 -7.670 2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 423 8.619 -7.732 3.593 1.00 0.00 H new ATOM 0 HH21 ARG A 423 11.414 -6.370 1.931 1.00 0.00 H new ATOM 0 HH22 ARG A 423 10.785 -7.000 3.458 1.00 0.00 H new ATOM 305 N LYS A 424 5.653 -7.239 -5.155 1.00 0.00 N ATOM 306 CA LYS A 424 4.597 -7.801 -5.988 1.00 0.00 C ATOM 307 C LYS A 424 4.080 -9.110 -5.401 1.00 0.00 C ATOM 308 O LYS A 424 3.571 -9.967 -6.124 1.00 0.00 O ATOM 309 CB LYS A 424 5.111 -8.035 -7.410 1.00 0.00 C ATOM 310 CG LYS A 424 4.009 -8.085 -8.455 1.00 0.00 C ATOM 311 CD LYS A 424 4.578 -8.134 -9.863 1.00 0.00 C ATOM 312 CE LYS A 424 4.995 -9.546 -10.246 1.00 0.00 C ATOM 313 NZ LYS A 424 5.177 -9.691 -11.717 1.00 0.00 N ATOM 0 H LYS A 424 6.563 -7.685 -5.272 1.00 0.00 H new ATOM 0 HA LYS A 424 3.774 -7.087 -6.019 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.811 -7.241 -7.670 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.668 -8.972 -7.436 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.383 -8.961 -8.284 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.368 -7.210 -8.351 1.00 0.00 H new ATOM 0 HD2 LYS A 424 3.834 -7.769 -10.570 1.00 0.00 H new ATOM 0 HD3 LYS A 424 5.438 -7.468 -9.933 1.00 0.00 H new ATOM 0 HE2 LYS A 424 5.925 -9.800 -9.738 1.00 0.00 H new ATOM 0 HE3 LYS A 424 4.240 -10.253 -9.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 5.461 -10.667 -11.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 4.282 -9.473 -12.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 5.915 -9.034 -12.042 1.00 0.00 H new ATOM 327 N SER A 425 4.211 -9.257 -4.086 1.00 0.00 N ATOM 328 CA SER A 425 3.759 -10.463 -3.403 1.00 0.00 C ATOM 329 C SER A 425 2.802 -10.117 -2.266 1.00 0.00 C ATOM 330 O SER A 425 1.743 -10.729 -2.123 1.00 0.00 O ATOM 331 CB SER A 425 4.955 -11.245 -2.857 1.00 0.00 C ATOM 332 OG SER A 425 5.723 -10.449 -1.971 1.00 0.00 O ATOM 0 H SER A 425 4.626 -8.556 -3.473 1.00 0.00 H new ATOM 0 HA SER A 425 3.229 -11.083 -4.126 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.604 -12.137 -2.338 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.581 -11.582 -3.683 1.00 0.00 H new ATOM 0 HG SER A 425 6.480 -10.972 -1.634 1.00 0.00 H new ATOM 338 N HIS A 426 3.182 -9.131 -1.461 1.00 0.00 N ATOM 339 CA HIS A 426 2.358 -8.701 -0.336 1.00 0.00 C ATOM 340 C HIS A 426 1.062 -8.062 -0.825 1.00 0.00 C ATOM 341 O HIS A 426 0.051 -8.068 -0.123 1.00 0.00 O ATOM 342 CB HIS A 426 3.129 -7.713 0.540 1.00 0.00 C ATOM 343 CG HIS A 426 2.568 -7.574 1.922 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.110 -6.736 2.874 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.504 -8.170 2.510 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.406 -6.825 3.988 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.425 -7.688 3.793 1.00 0.00 N ATOM 0 H HIS A 426 4.055 -8.614 -1.566 1.00 0.00 H new ATOM 0 HA HIS A 426 2.107 -9.581 0.256 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.168 -8.035 0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.130 -6.736 0.057 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.841 -8.891 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.599 -6.284 4.903 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.723 -7.953 4.484 1.00 0.00 H new ATOM 355 N PHE A 427 1.100 -7.510 -2.034 1.00 0.00 N ATOM 356 CA PHE A 427 -0.071 -6.865 -2.616 1.00 0.00 C ATOM 357 C PHE A 427 -1.120 -7.899 -3.015 1.00 0.00 C ATOM 358 O PHE A 427 -2.300 -7.759 -2.692 1.00 0.00 O ATOM 359 CB PHE A 427 0.332 -6.034 -3.836 1.00 0.00 C ATOM 360 CG PHE A 427 -0.838 -5.481 -4.598 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.619 -4.471 -4.058 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.157 -5.970 -5.854 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.697 -3.962 -4.757 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.234 -5.464 -6.558 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.004 -4.458 -6.009 1.00 0.00 C ATOM 0 H PHE A 427 1.928 -7.497 -2.629 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.504 -6.206 -1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.966 -5.209 -3.510 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.931 -6.652 -4.505 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.382 -4.078 -3.080 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.557 -6.756 -6.289 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.299 -3.177 -4.324 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.473 -5.855 -7.536 1.00 0.00 H new ATOM 0 HZ PHE A 427 -3.845 -4.060 -6.557 1.00 0.00 H new ATOM 375 N ILE A 428 -0.681 -8.936 -3.720 1.00 0.00 N ATOM 376 CA ILE A 428 -1.580 -9.994 -4.164 1.00 0.00 C ATOM 377 C ILE A 428 -2.247 -10.682 -2.977 1.00 0.00 C ATOM 378 O ILE A 428 -3.370 -11.177 -3.082 1.00 0.00 O ATOM 379 CB ILE A 428 -0.838 -11.049 -5.004 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.182 -10.395 -6.221 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.794 -12.150 -5.438 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.670 -11.345 -7.033 1.00 0.00 C ATOM 0 H ILE A 428 0.292 -9.066 -3.996 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.342 -9.521 -4.783 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.056 -11.496 -4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -0.959 -9.979 -6.862 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.436 -9.562 -5.886 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.254 -12.888 -6.031 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.218 -12.632 -4.557 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.596 -11.720 -6.037 1.00 0.00 H new ATOM 0 HD11 ILE A 428 1.103 -10.812 -7.880 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.469 -11.743 -6.407 1.00 0.00 H new ATOM 0 HD13 ILE A 428 0.053 -12.166 -7.398 1.00 0.00 H new ATOM 394 N THR A 429 -1.548 -10.708 -1.846 1.00 0.00 N ATOM 395 CA THR A 429 -2.072 -11.334 -0.639 1.00 0.00 C ATOM 396 C THR A 429 -2.847 -10.332 0.209 1.00 0.00 C ATOM 397 O THR A 429 -3.726 -10.708 0.984 1.00 0.00 O ATOM 398 CB THR A 429 -0.942 -11.945 0.213 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.245 -12.943 -0.541 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.498 -12.561 1.487 1.00 0.00 C ATOM 0 H THR A 429 -0.618 -10.303 -1.741 1.00 0.00 H new ATOM 0 HA THR A 429 -2.744 -12.129 -0.962 1.00 0.00 H new ATOM 0 HB THR A 429 -0.251 -11.148 0.486 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.472 -13.325 0.007 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.682 -12.986 2.072 1.00 0.00 H new ATOM 0 HG22 THR A 429 -2.003 -11.792 2.073 1.00 0.00 H new ATOM 0 HG23 THR A 429 -2.209 -13.347 1.231 1.00 0.00 H new ATOM 408 N HIS A 430 -2.515 -9.054 0.056 1.00 0.00 N ATOM 409 CA HIS A 430 -3.182 -7.996 0.808 1.00 0.00 C ATOM 410 C HIS A 430 -4.623 -7.821 0.338 1.00 0.00 C ATOM 411 O HIS A 430 -5.440 -7.212 1.027 1.00 0.00 O ATOM 412 CB HIS A 430 -2.421 -6.678 0.659 1.00 0.00 C ATOM 413 CG HIS A 430 -3.100 -5.517 1.318 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.077 -5.306 2.681 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.822 -4.500 0.794 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.757 -4.210 2.966 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.219 -3.701 1.838 1.00 0.00 N ATOM 0 H HIS A 430 -1.789 -8.726 -0.581 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.194 -8.283 1.859 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.424 -6.794 1.083 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.293 -6.460 -0.401 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.045 -4.345 -0.251 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.909 -3.800 3.953 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.779 -2.853 1.756 1.00 0.00 H new ATOM 425 N GLU A 431 -4.926 -8.360 -0.839 1.00 0.00 N ATOM 426 CA GLU A 431 -6.268 -8.261 -1.401 1.00 0.00 C ATOM 427 C GLU A 431 -7.192 -9.310 -0.791 1.00 0.00 C ATOM 428 O GLU A 431 -8.413 -9.151 -0.786 1.00 0.00 O ATOM 429 CB GLU A 431 -6.222 -8.428 -2.921 1.00 0.00 C ATOM 430 CG GLU A 431 -6.018 -7.123 -3.672 1.00 0.00 C ATOM 431 CD GLU A 431 -5.404 -7.327 -5.043 1.00 0.00 C ATOM 432 OE1 GLU A 431 -4.168 -7.481 -5.122 1.00 0.00 O ATOM 433 OE2 GLU A 431 -6.160 -7.334 -6.037 1.00 0.00 O ATOM 0 H GLU A 431 -4.261 -8.869 -1.421 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.662 -7.273 -1.163 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.416 -9.115 -3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -7.152 -8.888 -3.256 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -6.977 -6.617 -3.780 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -5.376 -6.467 -3.085 1.00 0.00 H new ATOM 440 N ARG A 432 -6.601 -10.384 -0.276 1.00 0.00 N ATOM 441 CA ARG A 432 -7.370 -11.461 0.335 1.00 0.00 C ATOM 442 C ARG A 432 -8.147 -10.954 1.547 1.00 0.00 C ATOM 443 O ARG A 432 -9.325 -11.268 1.716 1.00 0.00 O ATOM 444 CB ARG A 432 -6.444 -12.605 0.752 1.00 0.00 C ATOM 445 CG ARG A 432 -5.851 -13.367 -0.422 1.00 0.00 C ATOM 446 CD ARG A 432 -4.732 -14.295 0.024 1.00 0.00 C ATOM 447 NE ARG A 432 -5.231 -15.616 0.397 1.00 0.00 N ATOM 448 CZ ARG A 432 -4.470 -16.564 0.932 1.00 0.00 C ATOM 449 NH1 ARG A 432 -3.183 -16.339 1.156 1.00 0.00 N ATOM 450 NH2 ARG A 432 -4.997 -17.741 1.244 1.00 0.00 N ATOM 0 H ARG A 432 -5.592 -10.531 -0.270 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.082 -11.830 -0.404 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.634 -12.202 1.359 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.000 -13.300 1.382 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -6.633 -13.947 -0.913 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -5.468 -12.661 -1.159 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -4.003 -14.397 -0.780 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.210 -13.852 0.872 1.00 0.00 H new ATOM 0 HE ARG A 432 -6.217 -15.822 0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -2.774 -15.436 0.917 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -2.602 -17.069 1.567 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -5.987 -17.918 1.073 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -4.412 -18.469 1.655 1.00 0.00 H new ATOM 464 N ILE A 433 -7.479 -10.169 2.385 1.00 0.00 N ATOM 465 CA ILE A 433 -8.107 -9.619 3.580 1.00 0.00 C ATOM 466 C ILE A 433 -9.364 -8.831 3.227 1.00 0.00 C ATOM 467 O ILE A 433 -10.267 -8.680 4.051 1.00 0.00 O ATOM 468 CB ILE A 433 -7.140 -8.702 4.353 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.728 -8.340 5.718 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.845 -7.445 3.548 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.827 -7.452 6.547 1.00 0.00 C ATOM 0 H ILE A 433 -6.503 -9.900 2.259 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.377 -10.465 4.213 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.204 -9.237 4.511 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.684 -7.838 5.571 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -7.931 -9.257 6.272 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.161 -6.807 4.107 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.389 -7.721 2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.774 -6.906 3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.307 -7.236 7.501 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -5.879 -7.960 6.725 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.644 -6.519 6.013 1.00 0.00 H new ATOM 483 N HIS A 434 -9.417 -8.332 1.996 1.00 0.00 N ATOM 484 CA HIS A 434 -10.566 -7.562 1.532 1.00 0.00 C ATOM 485 C HIS A 434 -11.586 -8.467 0.848 1.00 0.00 C ATOM 486 O HIS A 434 -12.794 -8.251 0.956 1.00 0.00 O ATOM 487 CB HIS A 434 -10.114 -6.463 0.570 1.00 0.00 C ATOM 488 CG HIS A 434 -9.252 -5.421 1.212 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.454 -4.966 2.498 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.179 -4.745 0.740 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.543 -4.054 2.788 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.757 -3.902 1.738 1.00 0.00 N ATOM 0 H HIS A 434 -8.678 -8.447 1.302 1.00 0.00 H new ATOM 0 HA HIS A 434 -11.040 -7.103 2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.566 -6.917 -0.256 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.994 -5.982 0.142 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.737 -4.849 -0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.456 -3.523 3.725 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -6.965 -3.262 1.678 1.00 0.00 H new