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 90:sc= 0.608 USER MOD Set 1.2: A 417 CYS SG : rot -51:sc= 1.29 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.702 K(o=1.2,f=-4.8!) USER MOD Set 1.4: A 434 HIS : no HD1:sc= -1.39 K(o=1.2,f=-0.078!) USER MOD Single : A 410 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 412 TYR OH : rot 180:sc= 0 USER MOD Single : A 415 THR OG1 : rot 180:sc= 0.00409 USER MOD Single : A 419 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 424 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0729) USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.27) USER MOD Single : A 429 THR OG1 : rot 74:sc= 0.397 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.598 5.808 -7.448 1.00 0.00 N ATOM 82 CA LYS A 410 3.785 4.803 -6.408 1.00 0.00 C ATOM 83 C LYS A 410 3.480 3.406 -6.940 1.00 0.00 C ATOM 84 O LYS A 410 2.806 3.237 -7.956 1.00 0.00 O ATOM 85 CB LYS A 410 2.890 5.109 -5.206 1.00 0.00 C ATOM 86 CG LYS A 410 3.537 6.027 -4.183 1.00 0.00 C ATOM 87 CD LYS A 410 2.538 6.488 -3.136 1.00 0.00 C ATOM 88 CE LYS A 410 3.220 7.255 -2.013 1.00 0.00 C ATOM 89 NZ LYS A 410 3.596 8.634 -2.432 1.00 0.00 N ATOM 0 HA LYS A 410 4.828 4.833 -6.093 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.966 5.567 -5.559 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.617 4.173 -4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.362 5.506 -3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 410 3.962 6.894 -4.688 1.00 0.00 H new ATOM 0 HD2 LYS A 410 1.784 7.121 -3.605 1.00 0.00 H new ATOM 0 HD3 LYS A 410 2.017 5.624 -2.724 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.554 7.306 -1.151 1.00 0.00 H new ATOM 0 HE3 LYS A 410 4.112 6.716 -1.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 4.058 9.124 -1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 4.251 8.585 -3.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 2.742 9.157 -2.712 1.00 0.00 H new ATOM 103 N PRO A 411 3.985 2.381 -6.238 1.00 0.00 N ATOM 104 CA PRO A 411 3.776 0.981 -6.620 1.00 0.00 C ATOM 105 C PRO A 411 2.332 0.534 -6.421 1.00 0.00 C ATOM 106 O PRO A 411 1.439 1.358 -6.226 1.00 0.00 O ATOM 107 CB PRO A 411 4.709 0.214 -5.679 1.00 0.00 C ATOM 108 CG PRO A 411 4.862 1.102 -4.492 1.00 0.00 C ATOM 109 CD PRO A 411 4.797 2.509 -5.017 1.00 0.00 C ATOM 0 HA PRO A 411 3.981 0.812 -7.677 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.285 -0.750 -5.400 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.671 0.014 -6.151 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.071 0.920 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.810 0.918 -3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.336 3.185 -4.297 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.790 2.903 -5.234 1.00 0.00 H new ATOM 117 N TYR A 412 2.111 -0.775 -6.469 1.00 0.00 N ATOM 118 CA TYR A 412 0.774 -1.331 -6.295 1.00 0.00 C ATOM 119 C TYR A 412 0.108 -0.766 -5.044 1.00 0.00 C ATOM 120 O TYR A 412 0.463 -1.126 -3.922 1.00 0.00 O ATOM 121 CB TYR A 412 0.841 -2.856 -6.207 1.00 0.00 C ATOM 122 CG TYR A 412 1.632 -3.493 -7.328 1.00 0.00 C ATOM 123 CD1 TYR A 412 1.046 -3.743 -8.563 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.964 -3.846 -7.151 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.765 -4.326 -9.589 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.690 -4.428 -8.172 1.00 0.00 C ATOM 127 CZ TYR A 412 3.086 -4.666 -9.389 1.00 0.00 C ATOM 128 OH TYR A 412 3.806 -5.246 -10.408 1.00 0.00 O ATOM 0 H TYR A 412 2.840 -1.471 -6.627 1.00 0.00 H new ATOM 0 HA TYR A 412 0.175 -1.050 -7.161 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.287 -3.137 -5.253 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.173 -3.257 -6.215 1.00 0.00 H new ATOM 0 HD1 TYR A 412 0.012 -3.477 -8.724 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.440 -3.662 -6.199 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.294 -4.514 -10.543 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.725 -4.695 -8.018 1.00 0.00 H new ATOM 0 HH TYR A 412 4.721 -5.422 -10.103 1.00 0.00 H new ATOM 138 N VAL A 413 -0.862 0.120 -5.247 1.00 0.00 N ATOM 139 CA VAL A 413 -1.580 0.734 -4.137 1.00 0.00 C ATOM 140 C VAL A 413 -2.965 0.118 -3.971 1.00 0.00 C ATOM 141 O VAL A 413 -3.700 -0.055 -4.944 1.00 0.00 O ATOM 142 CB VAL A 413 -1.727 2.254 -4.335 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.502 2.871 -3.181 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.360 2.906 -4.478 1.00 0.00 C ATOM 0 H VAL A 413 -1.168 0.428 -6.170 1.00 0.00 H new ATOM 0 HA VAL A 413 -0.992 0.548 -3.238 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.288 2.431 -5.253 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.596 3.945 -3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.495 2.424 -3.129 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -1.972 2.686 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.482 3.980 -4.617 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.227 2.721 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.156 2.485 -5.341 1.00 0.00 H new ATOM 154 N CYS A 414 -3.317 -0.210 -2.732 1.00 0.00 N ATOM 155 CA CYS A 414 -4.614 -0.807 -2.438 1.00 0.00 C ATOM 156 C CYS A 414 -5.736 0.209 -2.628 1.00 0.00 C ATOM 157 O CYS A 414 -5.699 1.305 -2.067 1.00 0.00 O ATOM 158 CB CYS A 414 -4.637 -1.346 -1.006 1.00 0.00 C ATOM 159 SG CYS A 414 -6.044 -2.448 -0.649 1.00 0.00 S ATOM 0 H CYS A 414 -2.722 -0.072 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.773 -1.632 -3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.709 -1.886 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.663 -0.505 -0.313 1.00 0.00 H new ATOM 0 HG CYS A 414 -5.713 -3.676 -0.919 1.00 0.00 H new ATOM 164 N THR A 415 -6.734 -0.162 -3.424 1.00 0.00 N ATOM 165 CA THR A 415 -7.866 0.717 -3.690 1.00 0.00 C ATOM 166 C THR A 415 -9.042 0.390 -2.776 1.00 0.00 C ATOM 167 O THR A 415 -10.200 0.580 -3.148 1.00 0.00 O ATOM 168 CB THR A 415 -8.326 0.612 -5.156 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.446 -0.764 -5.535 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.345 1.315 -6.082 1.00 0.00 C ATOM 0 H THR A 415 -6.781 -1.065 -3.896 1.00 0.00 H new ATOM 0 HA THR A 415 -7.529 1.735 -3.495 1.00 0.00 H new ATOM 0 HB THR A 415 -9.297 1.098 -5.245 1.00 0.00 H new ATOM 0 HG1 THR A 415 -8.741 -0.822 -6.468 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.691 1.228 -7.112 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.279 2.368 -5.810 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.362 0.853 -5.989 1.00 0.00 H new ATOM 178 N GLU A 416 -8.737 -0.102 -1.579 1.00 0.00 N ATOM 179 CA GLU A 416 -9.770 -0.455 -0.613 1.00 0.00 C ATOM 180 C GLU A 416 -9.514 0.224 0.729 1.00 0.00 C ATOM 181 O GLU A 416 -10.434 0.751 1.356 1.00 0.00 O ATOM 182 CB GLU A 416 -9.828 -1.972 -0.426 1.00 0.00 C ATOM 183 CG GLU A 416 -11.080 -2.450 0.290 1.00 0.00 C ATOM 184 CD GLU A 416 -12.354 -1.992 -0.393 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.720 -2.590 -1.426 1.00 0.00 O ATOM 186 OE2 GLU A 416 -12.984 -1.036 0.104 1.00 0.00 O ATOM 0 H GLU A 416 -7.783 -0.265 -1.256 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.728 -0.107 -1.000 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.773 -2.452 -1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.952 -2.294 0.138 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -11.071 -3.539 0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.070 -2.082 1.316 1.00 0.00 H new ATOM 193 N CYS A 417 -8.259 0.207 1.165 1.00 0.00 N ATOM 194 CA CYS A 417 -7.881 0.820 2.432 1.00 0.00 C ATOM 195 C CYS A 417 -6.867 1.940 2.214 1.00 0.00 C ATOM 196 O CYS A 417 -6.838 2.918 2.960 1.00 0.00 O ATOM 197 CB CYS A 417 -7.298 -0.233 3.377 1.00 0.00 C ATOM 198 SG CYS A 417 -5.816 -1.073 2.732 1.00 0.00 S ATOM 0 H CYS A 417 -7.486 -0.225 0.659 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.777 1.248 2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -7.049 0.244 4.325 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -8.063 -0.980 3.587 1.00 0.00 H new ATOM 0 HG CYS A 417 -6.058 -1.524 1.537 1.00 0.00 H new ATOM 203 N GLY A 418 -6.038 1.789 1.186 1.00 0.00 N ATOM 204 CA GLY A 418 -5.035 2.794 0.887 1.00 0.00 C ATOM 205 C GLY A 418 -3.667 2.426 1.427 1.00 0.00 C ATOM 206 O GLY A 418 -3.292 2.840 2.524 1.00 0.00 O ATOM 0 H GLY A 418 -6.043 0.988 0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.972 2.930 -0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.345 3.749 1.311 1.00 0.00 H new ATOM 210 N LYS A 419 -2.919 1.645 0.655 1.00 0.00 N ATOM 211 CA LYS A 419 -1.585 1.220 1.061 1.00 0.00 C ATOM 212 C LYS A 419 -0.749 0.820 -0.151 1.00 0.00 C ATOM 213 O LYS A 419 -1.181 0.015 -0.975 1.00 0.00 O ATOM 214 CB LYS A 419 -1.676 0.048 2.041 1.00 0.00 C ATOM 215 CG LYS A 419 -1.841 0.477 3.489 1.00 0.00 C ATOM 216 CD LYS A 419 -1.548 -0.666 4.446 1.00 0.00 C ATOM 217 CE LYS A 419 -1.736 -0.242 5.894 1.00 0.00 C ATOM 218 NZ LYS A 419 -3.176 -0.131 6.258 1.00 0.00 N ATOM 0 H LYS A 419 -3.214 1.293 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.098 2.061 1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.518 -0.585 1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.776 -0.560 1.951 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.172 1.311 3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -2.858 0.836 3.650 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.206 -1.506 4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.526 -1.014 4.297 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -1.251 -0.965 6.550 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -1.245 0.717 6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -3.261 0.160 7.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -3.634 0.577 5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -3.639 -1.053 6.126 1.00 0.00 H new ATOM 232 N ALA A 420 0.449 1.386 -0.251 1.00 0.00 N ATOM 233 CA ALA A 420 1.346 1.084 -1.360 1.00 0.00 C ATOM 234 C ALA A 420 2.265 -0.084 -1.020 1.00 0.00 C ATOM 235 O ALA A 420 2.709 -0.227 0.119 1.00 0.00 O ATOM 236 CB ALA A 420 2.164 2.314 -1.725 1.00 0.00 C ATOM 0 H ALA A 420 0.821 2.056 0.422 1.00 0.00 H new ATOM 0 HA ALA A 420 0.740 0.796 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.830 2.075 -2.554 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.494 3.122 -2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.755 2.627 -0.864 1.00 0.00 H new ATOM 242 N PHE A 421 2.546 -0.918 -2.016 1.00 0.00 N ATOM 243 CA PHE A 421 3.412 -2.075 -1.823 1.00 0.00 C ATOM 244 C PHE A 421 4.454 -2.168 -2.934 1.00 0.00 C ATOM 245 O PHE A 421 4.148 -2.582 -4.053 1.00 0.00 O ATOM 246 CB PHE A 421 2.580 -3.359 -1.780 1.00 0.00 C ATOM 247 CG PHE A 421 1.603 -3.402 -0.640 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.974 -3.923 0.589 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.312 -2.923 -0.799 1.00 0.00 C ATOM 250 CE1 PHE A 421 1.076 -3.964 1.639 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.589 -2.960 0.248 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.207 -3.483 1.469 1.00 0.00 C ATOM 0 H PHE A 421 2.186 -0.814 -2.965 1.00 0.00 H new ATOM 0 HA PHE A 421 3.931 -1.954 -0.872 1.00 0.00 H new ATOM 0 HB2 PHE A 421 2.036 -3.461 -2.719 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.251 -4.215 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.976 -4.301 0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 421 0.007 -2.516 -1.752 1.00 0.00 H new ATOM 0 HE1 PHE A 421 1.378 -4.372 2.592 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.591 -2.581 0.112 1.00 0.00 H new ATOM 0 HZ PHE A 421 -0.910 -3.515 2.288 1.00 0.00 H new ATOM 262 N ILE A 422 5.684 -1.778 -2.617 1.00 0.00 N ATOM 263 CA ILE A 422 6.771 -1.817 -3.587 1.00 0.00 C ATOM 264 C ILE A 422 6.983 -3.231 -4.119 1.00 0.00 C ATOM 265 O ILE A 422 7.389 -3.419 -5.266 1.00 0.00 O ATOM 266 CB ILE A 422 8.089 -1.307 -2.977 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.916 0.120 -2.454 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.208 -1.369 -4.006 1.00 0.00 C ATOM 269 CD1 ILE A 422 9.100 0.618 -1.655 1.00 0.00 C ATOM 0 H ILE A 422 5.953 -1.431 -1.696 1.00 0.00 H new ATOM 0 HA ILE A 422 6.484 -1.161 -4.409 1.00 0.00 H new ATOM 0 HB ILE A 422 8.357 -1.950 -2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.750 0.790 -3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 422 7.023 0.164 -1.831 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.133 -1.005 -3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.344 -2.400 -4.334 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.949 -0.747 -4.863 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.908 1.636 -1.316 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.254 -0.029 -0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.992 0.606 -2.281 1.00 0.00 H new ATOM 281 N ARG A 423 6.703 -4.221 -3.278 1.00 0.00 N ATOM 282 CA ARG A 423 6.862 -5.618 -3.664 1.00 0.00 C ATOM 283 C ARG A 423 5.672 -6.093 -4.492 1.00 0.00 C ATOM 284 O ARG A 423 4.621 -5.452 -4.514 1.00 0.00 O ATOM 285 CB ARG A 423 7.015 -6.498 -2.421 1.00 0.00 C ATOM 286 CG ARG A 423 8.166 -6.083 -1.519 1.00 0.00 C ATOM 287 CD ARG A 423 7.944 -6.542 -0.086 1.00 0.00 C ATOM 288 NE ARG A 423 8.307 -7.944 0.102 1.00 0.00 N ATOM 289 CZ ARG A 423 8.571 -8.482 1.287 1.00 0.00 C ATOM 290 NH1 ARG A 423 8.513 -7.739 2.384 1.00 0.00 N ATOM 291 NH2 ARG A 423 8.894 -9.766 1.378 1.00 0.00 N ATOM 0 H ARG A 423 6.365 -4.082 -2.326 1.00 0.00 H new ATOM 0 HA ARG A 423 7.762 -5.700 -4.273 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.088 -6.469 -1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 423 7.164 -7.531 -2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 423 9.097 -6.505 -1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.275 -4.999 -1.542 1.00 0.00 H new ATOM 0 HD2 ARG A 423 8.533 -5.921 0.589 1.00 0.00 H new ATOM 0 HD3 ARG A 423 6.897 -6.399 0.182 1.00 0.00 H new ATOM 0 HE ARG A 423 8.361 -8.543 -0.722 1.00 0.00 H new ATOM 0 HH11 ARG A 423 8.265 -6.752 2.319 1.00 0.00 H new ATOM 0 HH12 ARG A 423 8.716 -8.155 3.293 1.00 0.00 H new ATOM 0 HH21 ARG A 423 8.940 -10.341 0.537 1.00 0.00 H new ATOM 0 HH22 ARG A 423 9.096 -10.178 2.289 1.00 0.00 H new ATOM 305 N LYS A 424 5.844 -7.220 -5.175 1.00 0.00 N ATOM 306 CA LYS A 424 4.786 -7.782 -6.005 1.00 0.00 C ATOM 307 C LYS A 424 4.227 -9.058 -5.384 1.00 0.00 C ATOM 308 O LYS A 424 3.757 -9.950 -6.091 1.00 0.00 O ATOM 309 CB LYS A 424 5.314 -8.075 -7.411 1.00 0.00 C ATOM 310 CG LYS A 424 4.219 -8.216 -8.455 1.00 0.00 C ATOM 311 CD LYS A 424 4.703 -8.988 -9.670 1.00 0.00 C ATOM 312 CE LYS A 424 3.540 -9.476 -10.520 1.00 0.00 C ATOM 313 NZ LYS A 424 3.014 -10.784 -10.041 1.00 0.00 N ATOM 0 H LYS A 424 6.708 -7.762 -5.170 1.00 0.00 H new ATOM 0 HA LYS A 424 3.982 -7.049 -6.071 1.00 0.00 H new ATOM 0 HB2 LYS A 424 5.989 -7.274 -7.711 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.901 -8.993 -7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.361 -8.726 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 424 3.879 -7.227 -8.763 1.00 0.00 H new ATOM 0 HD2 LYS A 424 5.353 -8.352 -10.271 1.00 0.00 H new ATOM 0 HD3 LYS A 424 5.301 -9.840 -9.347 1.00 0.00 H new ATOM 0 HE2 LYS A 424 2.741 -8.735 -10.502 1.00 0.00 H new ATOM 0 HE3 LYS A 424 3.863 -9.572 -11.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 2.142 -11.017 -10.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 3.724 -11.526 -10.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 2.809 -10.724 -9.023 1.00 0.00 H new ATOM 327 N SER A 425 4.280 -9.139 -4.059 1.00 0.00 N ATOM 328 CA SER A 425 3.782 -10.307 -3.343 1.00 0.00 C ATOM 329 C SER A 425 2.732 -9.906 -2.311 1.00 0.00 C ATOM 330 O SER A 425 1.578 -10.328 -2.386 1.00 0.00 O ATOM 331 CB SER A 425 4.935 -11.041 -2.655 1.00 0.00 C ATOM 332 OG SER A 425 4.467 -12.177 -1.949 1.00 0.00 O ATOM 0 H SER A 425 4.663 -8.409 -3.459 1.00 0.00 H new ATOM 0 HA SER A 425 3.317 -10.975 -4.068 1.00 0.00 H new ATOM 0 HB2 SER A 425 5.670 -11.349 -3.399 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.442 -10.365 -1.967 1.00 0.00 H new ATOM 0 HG SER A 425 5.223 -12.630 -1.520 1.00 0.00 H new ATOM 338 N HIS A 426 3.142 -9.086 -1.348 1.00 0.00 N ATOM 339 CA HIS A 426 2.237 -8.626 -0.300 1.00 0.00 C ATOM 340 C HIS A 426 0.971 -8.023 -0.901 1.00 0.00 C ATOM 341 O HIS A 426 -0.135 -8.270 -0.420 1.00 0.00 O ATOM 342 CB HIS A 426 2.935 -7.595 0.588 1.00 0.00 C ATOM 343 CG HIS A 426 2.253 -7.379 1.904 1.00 0.00 C ATOM 344 ND1 HIS A 426 2.755 -6.550 2.885 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.101 -7.889 2.398 1.00 0.00 C ATOM 346 CE1 HIS A 426 1.942 -6.560 3.926 1.00 0.00 C ATOM 347 NE2 HIS A 426 0.930 -7.365 3.656 1.00 0.00 N ATOM 0 H HIS A 426 4.094 -8.727 -1.272 1.00 0.00 H new ATOM 0 HA HIS A 426 1.955 -9.487 0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 426 3.961 -7.917 0.768 1.00 0.00 H new ATOM 0 HB3 HIS A 426 2.988 -6.645 0.055 1.00 0.00 H new ATOM 0 HD2 HIS A 426 0.439 -8.580 1.896 1.00 0.00 H new ATOM 0 HE1 HIS A 426 2.081 -6.005 4.842 1.00 0.00 H new ATOM 0 HE2 HIS A 426 0.149 -7.565 4.280 1.00 0.00 H new ATOM 355 N PHE A 427 1.141 -7.232 -1.955 1.00 0.00 N ATOM 356 CA PHE A 427 0.012 -6.592 -2.621 1.00 0.00 C ATOM 357 C PHE A 427 -1.044 -7.623 -3.011 1.00 0.00 C ATOM 358 O PHE A 427 -2.229 -7.452 -2.723 1.00 0.00 O ATOM 359 CB PHE A 427 0.487 -5.837 -3.864 1.00 0.00 C ATOM 360 CG PHE A 427 -0.636 -5.298 -4.703 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.456 -4.290 -4.222 1.00 0.00 C ATOM 362 CD2 PHE A 427 -0.871 -5.798 -5.973 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.491 -3.793 -4.992 1.00 0.00 C ATOM 364 CE2 PHE A 427 -1.904 -5.305 -6.748 1.00 0.00 C ATOM 365 CZ PHE A 427 -2.714 -4.300 -6.257 1.00 0.00 C ATOM 0 H PHE A 427 2.050 -7.019 -2.367 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.436 -5.884 -1.924 1.00 0.00 H new ATOM 0 HB2 PHE A 427 1.128 -5.011 -3.555 1.00 0.00 H new ATOM 0 HB3 PHE A 427 1.098 -6.504 -4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.285 -3.888 -3.234 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.239 -6.583 -6.363 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.125 -3.009 -4.605 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.077 -5.705 -7.736 1.00 0.00 H new ATOM 0 HZ PHE A 427 -3.520 -3.911 -6.861 1.00 0.00 H new ATOM 375 N ILE A 428 -0.605 -8.691 -3.668 1.00 0.00 N ATOM 376 CA ILE A 428 -1.512 -9.749 -4.098 1.00 0.00 C ATOM 377 C ILE A 428 -2.086 -10.499 -2.901 1.00 0.00 C ATOM 378 O ILE A 428 -3.224 -10.970 -2.937 1.00 0.00 O ATOM 379 CB ILE A 428 -0.805 -10.752 -5.028 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.246 -10.034 -6.258 1.00 0.00 C ATOM 381 CG2 ILE A 428 -1.766 -11.856 -5.443 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.554 -10.936 -7.172 1.00 0.00 C ATOM 0 H ILE A 428 0.372 -8.847 -3.914 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.323 -9.268 -4.646 1.00 0.00 H new ATOM 0 HB ILE A 428 0.026 -11.204 -4.487 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.072 -9.599 -6.821 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.386 -9.209 -5.931 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.252 -12.558 -6.100 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.120 -12.382 -4.557 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.615 -11.420 -5.970 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.919 -10.360 -8.023 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.400 -11.351 -6.624 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.080 -11.747 -7.529 1.00 0.00 H new ATOM 394 N THR A 429 -1.293 -10.606 -1.840 1.00 0.00 N ATOM 395 CA THR A 429 -1.722 -11.298 -0.631 1.00 0.00 C ATOM 396 C THR A 429 -2.309 -10.323 0.383 1.00 0.00 C ATOM 397 O THR A 429 -2.381 -10.620 1.576 1.00 0.00 O ATOM 398 CB THR A 429 -0.556 -12.062 0.023 1.00 0.00 C ATOM 399 OG1 THR A 429 0.265 -12.661 -0.986 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.074 -13.136 0.967 1.00 0.00 C ATOM 0 H THR A 429 -0.349 -10.222 -1.793 1.00 0.00 H new ATOM 0 HA THR A 429 -2.490 -12.011 -0.931 1.00 0.00 H new ATOM 0 HB THR A 429 0.037 -11.351 0.598 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.800 -11.968 -1.426 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.232 -13.662 1.417 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.673 -12.673 1.751 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.689 -13.844 0.411 1.00 0.00 H new ATOM 408 N HIS A 430 -2.727 -9.156 -0.099 1.00 0.00 N ATOM 409 CA HIS A 430 -3.309 -8.137 0.767 1.00 0.00 C ATOM 410 C HIS A 430 -4.765 -7.874 0.394 1.00 0.00 C ATOM 411 O HIS A 430 -5.528 -7.322 1.186 1.00 0.00 O ATOM 412 CB HIS A 430 -2.505 -6.840 0.674 1.00 0.00 C ATOM 413 CG HIS A 430 -3.116 -5.700 1.430 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.061 -5.592 2.803 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.798 -4.614 0.995 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.684 -4.490 3.181 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.139 -3.878 2.103 1.00 0.00 N ATOM 0 H HIS A 430 -2.673 -8.893 -1.083 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.276 -8.504 1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.499 -7.018 1.053 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.406 -6.558 -0.374 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -4.030 -4.372 -0.032 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -3.801 -4.148 4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.659 -3.001 2.095 1.00 0.00 H new ATOM 425 N GLU A 431 -5.142 -8.273 -0.817 1.00 0.00 N ATOM 426 CA GLU A 431 -6.506 -8.078 -1.294 1.00 0.00 C ATOM 427 C GLU A 431 -7.439 -9.143 -0.724 1.00 0.00 C ATOM 428 O GLU A 431 -8.650 -8.940 -0.636 1.00 0.00 O ATOM 429 CB GLU A 431 -6.545 -8.116 -2.823 1.00 0.00 C ATOM 430 CG GLU A 431 -6.481 -6.741 -3.468 1.00 0.00 C ATOM 431 CD GLU A 431 -6.047 -6.797 -4.920 1.00 0.00 C ATOM 432 OE1 GLU A 431 -5.620 -7.880 -5.370 1.00 0.00 O ATOM 433 OE2 GLU A 431 -6.137 -5.757 -5.605 1.00 0.00 O ATOM 0 H GLU A 431 -4.523 -8.733 -1.485 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.847 -7.100 -0.953 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.710 -8.717 -3.185 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -7.460 -8.616 -3.142 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.461 -6.268 -3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -5.787 -6.114 -2.909 1.00 0.00 H new ATOM 440 N ARG A 432 -6.865 -10.279 -0.340 1.00 0.00 N ATOM 441 CA ARG A 432 -7.644 -11.377 0.220 1.00 0.00 C ATOM 442 C ARG A 432 -8.397 -10.928 1.469 1.00 0.00 C ATOM 443 O ARG A 432 -9.585 -11.211 1.625 1.00 0.00 O ATOM 444 CB ARG A 432 -6.732 -12.557 0.558 1.00 0.00 C ATOM 445 CG ARG A 432 -6.278 -13.344 -0.660 1.00 0.00 C ATOM 446 CD ARG A 432 -5.164 -12.625 -1.405 1.00 0.00 C ATOM 447 NE ARG A 432 -4.467 -13.510 -2.335 1.00 0.00 N ATOM 448 CZ ARG A 432 -3.637 -14.473 -1.950 1.00 0.00 C ATOM 449 NH1 ARG A 432 -3.402 -14.674 -0.661 1.00 0.00 N ATOM 450 NH2 ARG A 432 -3.040 -15.237 -2.856 1.00 0.00 N ATOM 0 H ARG A 432 -5.864 -10.463 -0.406 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.371 -11.692 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.855 -12.187 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.257 -13.228 1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -5.932 -14.330 -0.349 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -7.124 -13.500 -1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -5.581 -11.780 -1.953 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -4.451 -12.219 -0.687 1.00 0.00 H new ATOM 0 HE ARG A 432 -4.626 -13.382 -3.334 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -3.859 -14.088 0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -2.764 -15.414 -0.368 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -3.218 -15.085 -3.849 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -2.403 -15.976 -2.560 1.00 0.00 H new ATOM 464 N ILE A 433 -7.698 -10.228 2.355 1.00 0.00 N ATOM 465 CA ILE A 433 -8.300 -9.740 3.590 1.00 0.00 C ATOM 466 C ILE A 433 -9.582 -8.963 3.306 1.00 0.00 C ATOM 467 O ILE A 433 -10.495 -8.929 4.132 1.00 0.00 O ATOM 468 CB ILE A 433 -7.328 -8.837 4.372 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.879 -8.549 5.771 1.00 0.00 C ATOM 470 CG2 ILE A 433 -7.085 -7.540 3.616 1.00 0.00 C ATOM 471 CD1 ILE A 433 -6.971 -7.678 6.610 1.00 0.00 C ATOM 0 H ILE A 433 -6.714 -9.986 2.241 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.535 -10.616 4.195 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.376 -9.358 4.476 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.850 -8.063 5.677 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.044 -9.494 6.289 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.396 -6.913 4.182 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.654 -7.763 2.640 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -8.030 -7.013 3.484 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.425 -7.515 7.588 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.007 -8.171 6.735 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.826 -6.719 6.113 1.00 0.00 H new ATOM 483 N HIS A 434 -9.643 -8.341 2.133 1.00 0.00 N ATOM 484 CA HIS A 434 -10.814 -7.566 1.739 1.00 0.00 C ATOM 485 C HIS A 434 -11.848 -8.454 1.055 1.00 0.00 C ATOM 486 O HIS A 434 -13.036 -8.404 1.377 1.00 0.00 O ATOM 487 CB HIS A 434 -10.406 -6.425 0.806 1.00 0.00 C ATOM 488 CG HIS A 434 -9.383 -5.505 1.396 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.350 -5.175 2.735 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.350 -4.844 0.823 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.343 -4.350 2.959 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.720 -4.134 1.814 1.00 0.00 N ATOM 0 H HIS A 434 -8.896 -8.358 1.439 1.00 0.00 H new ATOM 0 HA HIS A 434 -11.261 -7.146 2.640 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -10.013 -6.846 -0.119 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -11.292 -5.848 0.542 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -8.073 -4.870 -0.221 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.075 -3.925 3.915 1.00 0.00 H new ATOM 0 HE2 HIS A 434 -6.903 -3.536 1.687 1.00 0.00 H new