USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 414 CYS SG : rot -152:sc= 0.192 USER MOD Set 1.2: A 417 CYS SG : rot 163:sc= 0.921 USER MOD Set 1.3: A 430 HIS : no HD1:sc= 0.744 K(o=1.3,f=-3.9!) USER MOD Set 1.4: A 434 HIS : no HE2:sc= -0.519 K(o=1.3,f=0.14) USER MOD Single : A 410 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0108) USER MOD Single : A 412 TYR OH : rot 150:sc= -0.695 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= -0.0918 USER MOD Single : A 426 HIS : no HD1:sc= -0.0736 X(o=-0.074,f=-0.0018) USER MOD Single : A 429 THR OG1 : rot 85:sc= 0.0736 USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 410 3.556 5.686 -7.495 1.00 0.00 N ATOM 82 CA LYS A 410 3.738 4.690 -6.445 1.00 0.00 C ATOM 83 C LYS A 410 3.437 3.289 -6.967 1.00 0.00 C ATOM 84 O LYS A 410 2.769 3.110 -7.986 1.00 0.00 O ATOM 85 CB LYS A 410 2.834 5.007 -5.252 1.00 0.00 C ATOM 86 CG LYS A 410 3.473 5.937 -4.235 1.00 0.00 C ATOM 87 CD LYS A 410 2.855 5.766 -2.857 1.00 0.00 C ATOM 88 CE LYS A 410 3.229 6.915 -1.933 1.00 0.00 C ATOM 89 NZ LYS A 410 4.698 6.983 -1.699 1.00 0.00 N ATOM 0 HA LYS A 410 4.779 4.723 -6.123 1.00 0.00 H new ATOM 0 HB2 LYS A 410 1.911 5.459 -5.616 1.00 0.00 H new ATOM 0 HB3 LYS A 410 2.559 4.075 -4.758 1.00 0.00 H new ATOM 0 HG2 LYS A 410 4.544 5.739 -4.182 1.00 0.00 H new ATOM 0 HG3 LYS A 410 3.356 6.970 -4.562 1.00 0.00 H new ATOM 0 HD2 LYS A 410 1.770 5.709 -2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 410 3.188 4.824 -2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 410 2.886 7.855 -2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 410 2.714 6.796 -0.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 410 4.906 7.736 -1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 410 5.033 6.072 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 410 5.183 7.189 -2.595 1.00 0.00 H new ATOM 103 N PRO A 411 3.938 2.270 -6.252 1.00 0.00 N ATOM 104 CA PRO A 411 3.734 0.867 -6.624 1.00 0.00 C ATOM 105 C PRO A 411 2.289 0.420 -6.429 1.00 0.00 C ATOM 106 O PRO A 411 1.393 1.245 -6.247 1.00 0.00 O ATOM 107 CB PRO A 411 4.661 0.109 -5.670 1.00 0.00 C ATOM 108 CG PRO A 411 4.807 1.007 -4.490 1.00 0.00 C ATOM 109 CD PRO A 411 4.743 2.410 -5.027 1.00 0.00 C ATOM 0 HA PRO A 411 3.947 0.690 -7.678 1.00 0.00 H new ATOM 0 HB2 PRO A 411 4.235 -0.853 -5.385 1.00 0.00 H new ATOM 0 HB3 PRO A 411 5.626 -0.095 -6.134 1.00 0.00 H new ATOM 0 HG2 PRO A 411 4.013 0.830 -3.764 1.00 0.00 H new ATOM 0 HG3 PRO A 411 5.752 0.828 -3.978 1.00 0.00 H new ATOM 0 HD2 PRO A 411 4.277 3.092 -4.316 1.00 0.00 H new ATOM 0 HD3 PRO A 411 5.736 2.804 -5.242 1.00 0.00 H new ATOM 117 N TYR A 412 2.069 -0.889 -6.467 1.00 0.00 N ATOM 118 CA TYR A 412 0.732 -1.445 -6.297 1.00 0.00 C ATOM 119 C TYR A 412 0.057 -0.870 -5.055 1.00 0.00 C ATOM 120 O TYR A 412 0.386 -1.240 -3.928 1.00 0.00 O ATOM 121 CB TYR A 412 0.799 -2.970 -6.195 1.00 0.00 C ATOM 122 CG TYR A 412 1.597 -3.616 -7.305 1.00 0.00 C ATOM 123 CD1 TYR A 412 1.021 -3.875 -8.542 1.00 0.00 C ATOM 124 CD2 TYR A 412 2.929 -3.966 -7.116 1.00 0.00 C ATOM 125 CE1 TYR A 412 1.746 -4.466 -9.558 1.00 0.00 C ATOM 126 CE2 TYR A 412 3.662 -4.556 -8.127 1.00 0.00 C ATOM 127 CZ TYR A 412 3.067 -4.805 -9.346 1.00 0.00 C ATOM 128 OH TYR A 412 3.793 -5.392 -10.356 1.00 0.00 O ATOM 0 H TYR A 412 2.800 -1.585 -6.614 1.00 0.00 H new ATOM 0 HA TYR A 412 0.139 -1.172 -7.170 1.00 0.00 H new ATOM 0 HB2 TYR A 412 1.239 -3.243 -5.236 1.00 0.00 H new ATOM 0 HB3 TYR A 412 -0.214 -3.371 -6.206 1.00 0.00 H new ATOM 0 HD1 TYR A 412 -0.012 -3.610 -8.712 1.00 0.00 H new ATOM 0 HD2 TYR A 412 3.399 -3.773 -6.163 1.00 0.00 H new ATOM 0 HE1 TYR A 412 1.282 -4.662 -10.513 1.00 0.00 H new ATOM 0 HE2 TYR A 412 4.696 -4.821 -7.964 1.00 0.00 H new ATOM 0 HH TYR A 412 4.737 -5.144 -10.267 1.00 0.00 H new ATOM 138 N VAL A 413 -0.890 0.037 -5.270 1.00 0.00 N ATOM 139 CA VAL A 413 -1.614 0.663 -4.170 1.00 0.00 C ATOM 140 C VAL A 413 -2.978 0.012 -3.969 1.00 0.00 C ATOM 141 O VAL A 413 -3.654 -0.348 -4.933 1.00 0.00 O ATOM 142 CB VAL A 413 -1.807 2.172 -4.411 1.00 0.00 C ATOM 143 CG1 VAL A 413 -2.571 2.804 -3.257 1.00 0.00 C ATOM 144 CG2 VAL A 413 -0.463 2.855 -4.610 1.00 0.00 C ATOM 0 H VAL A 413 -1.174 0.355 -6.197 1.00 0.00 H new ATOM 0 HA VAL A 413 -1.011 0.521 -3.273 1.00 0.00 H new ATOM 0 HB VAL A 413 -2.394 2.305 -5.319 1.00 0.00 H new ATOM 0 HG11 VAL A 413 -2.698 3.870 -3.445 1.00 0.00 H new ATOM 0 HG12 VAL A 413 -3.550 2.333 -3.167 1.00 0.00 H new ATOM 0 HG13 VAL A 413 -2.014 2.663 -2.331 1.00 0.00 H new ATOM 0 HG21 VAL A 413 -0.618 3.921 -4.779 1.00 0.00 H new ATOM 0 HG22 VAL A 413 0.152 2.714 -3.721 1.00 0.00 H new ATOM 0 HG23 VAL A 413 0.042 2.420 -5.473 1.00 0.00 H new ATOM 154 N CYS A 414 -3.378 -0.134 -2.711 1.00 0.00 N ATOM 155 CA CYS A 414 -4.662 -0.741 -2.382 1.00 0.00 C ATOM 156 C CYS A 414 -5.802 0.251 -2.593 1.00 0.00 C ATOM 157 O CYS A 414 -5.768 1.372 -2.085 1.00 0.00 O ATOM 158 CB CYS A 414 -4.661 -1.233 -0.933 1.00 0.00 C ATOM 159 SG CYS A 414 -5.854 -2.569 -0.600 1.00 0.00 S ATOM 0 H CYS A 414 -2.831 0.160 -1.902 1.00 0.00 H new ATOM 0 HA CYS A 414 -4.815 -1.591 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 414 -3.660 -1.583 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 414 -4.880 -0.392 -0.275 1.00 0.00 H new ATOM 0 HG CYS A 414 -6.215 -2.527 0.648 1.00 0.00 H new ATOM 164 N THR A 415 -6.814 -0.171 -3.346 1.00 0.00 N ATOM 165 CA THR A 415 -7.964 0.679 -3.625 1.00 0.00 C ATOM 166 C THR A 415 -9.105 0.399 -2.653 1.00 0.00 C ATOM 167 O THR A 415 -10.274 0.591 -2.983 1.00 0.00 O ATOM 168 CB THR A 415 -8.472 0.481 -5.066 1.00 0.00 C ATOM 169 OG1 THR A 415 -8.924 -0.866 -5.245 1.00 0.00 O ATOM 170 CG2 THR A 415 -7.376 0.792 -6.074 1.00 0.00 C ATOM 0 H THR A 415 -6.860 -1.096 -3.773 1.00 0.00 H new ATOM 0 HA THR A 415 -7.632 1.710 -3.503 1.00 0.00 H new ATOM 0 HB THR A 415 -9.302 1.168 -5.233 1.00 0.00 H new ATOM 0 HG1 THR A 415 -9.247 -0.983 -6.163 1.00 0.00 H new ATOM 0 HG21 THR A 415 -7.758 0.645 -7.084 1.00 0.00 H new ATOM 0 HG22 THR A 415 -7.055 1.827 -5.955 1.00 0.00 H new ATOM 0 HG23 THR A 415 -6.528 0.127 -5.907 1.00 0.00 H new ATOM 178 N GLU A 416 -8.755 -0.057 -1.454 1.00 0.00 N ATOM 179 CA GLU A 416 -9.751 -0.364 -0.434 1.00 0.00 C ATOM 180 C GLU A 416 -9.418 0.337 0.880 1.00 0.00 C ATOM 181 O GLU A 416 -10.300 0.874 1.551 1.00 0.00 O ATOM 182 CB GLU A 416 -9.837 -1.875 -0.212 1.00 0.00 C ATOM 183 CG GLU A 416 -11.036 -2.301 0.619 1.00 0.00 C ATOM 184 CD GLU A 416 -12.345 -2.171 -0.135 1.00 0.00 C ATOM 185 OE1 GLU A 416 -12.507 -2.861 -1.163 1.00 0.00 O ATOM 186 OE2 GLU A 416 -13.206 -1.380 0.302 1.00 0.00 O ATOM 0 H GLU A 416 -7.791 -0.222 -1.166 1.00 0.00 H new ATOM 0 HA GLU A 416 -10.717 -0.001 -0.785 1.00 0.00 H new ATOM 0 HB2 GLU A 416 -9.881 -2.374 -1.180 1.00 0.00 H new ATOM 0 HB3 GLU A 416 -8.925 -2.214 0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 416 -10.905 -3.336 0.935 1.00 0.00 H new ATOM 0 HG3 GLU A 416 -11.080 -1.694 1.523 1.00 0.00 H new ATOM 193 N CYS A 417 -8.140 0.327 1.241 1.00 0.00 N ATOM 194 CA CYS A 417 -7.688 0.959 2.475 1.00 0.00 C ATOM 195 C CYS A 417 -6.714 2.096 2.178 1.00 0.00 C ATOM 196 O CYS A 417 -6.637 3.072 2.923 1.00 0.00 O ATOM 197 CB CYS A 417 -7.023 -0.073 3.388 1.00 0.00 C ATOM 198 SG CYS A 417 -5.634 -0.963 2.615 1.00 0.00 S ATOM 0 H CYS A 417 -7.398 -0.112 0.696 1.00 0.00 H new ATOM 0 HA CYS A 417 -8.559 1.374 2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 417 -6.664 0.430 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 417 -7.773 -0.797 3.706 1.00 0.00 H new ATOM 0 HG CYS A 417 -4.917 -1.533 3.537 1.00 0.00 H new ATOM 203 N GLY A 418 -5.971 1.960 1.084 1.00 0.00 N ATOM 204 CA GLY A 418 -5.012 2.982 0.708 1.00 0.00 C ATOM 205 C GLY A 418 -3.626 2.708 1.257 1.00 0.00 C ATOM 206 O GLY A 418 -3.232 3.271 2.279 1.00 0.00 O ATOM 0 H GLY A 418 -6.016 1.161 0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.962 3.047 -0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -5.358 3.950 1.070 1.00 0.00 H new ATOM 210 N LYS A 419 -2.884 1.838 0.580 1.00 0.00 N ATOM 211 CA LYS A 419 -1.534 1.488 1.006 1.00 0.00 C ATOM 212 C LYS A 419 -0.697 1.013 -0.177 1.00 0.00 C ATOM 213 O LYS A 419 -1.122 0.151 -0.945 1.00 0.00 O ATOM 214 CB LYS A 419 -1.582 0.399 2.080 1.00 0.00 C ATOM 215 CG LYS A 419 -2.000 0.911 3.448 1.00 0.00 C ATOM 216 CD LYS A 419 -1.908 -0.178 4.503 1.00 0.00 C ATOM 217 CE LYS A 419 -2.824 0.111 5.683 1.00 0.00 C ATOM 218 NZ LYS A 419 -2.383 1.312 6.445 1.00 0.00 N ATOM 0 H LYS A 419 -3.195 1.362 -0.267 1.00 0.00 H new ATOM 0 HA LYS A 419 -1.068 2.381 1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 419 -2.277 -0.380 1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 419 -0.599 -0.064 2.160 1.00 0.00 H new ATOM 0 HG2 LYS A 419 -1.365 1.750 3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 419 -3.022 1.287 3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 419 -2.174 -1.138 4.061 1.00 0.00 H new ATOM 0 HD3 LYS A 419 -0.879 -0.262 4.852 1.00 0.00 H new ATOM 0 HE2 LYS A 419 -3.842 0.262 5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 419 -2.845 -0.753 6.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 419 -3.032 1.476 7.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 419 -1.421 1.158 6.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 419 -2.387 2.142 5.818 1.00 0.00 H new ATOM 232 N ALA A 420 0.497 1.581 -0.317 1.00 0.00 N ATOM 233 CA ALA A 420 1.395 1.213 -1.404 1.00 0.00 C ATOM 234 C ALA A 420 2.222 -0.017 -1.041 1.00 0.00 C ATOM 235 O ALA A 420 2.565 -0.225 0.123 1.00 0.00 O ATOM 236 CB ALA A 420 2.307 2.380 -1.753 1.00 0.00 C ATOM 0 H ALA A 420 0.864 2.298 0.309 1.00 0.00 H new ATOM 0 HA ALA A 420 0.789 0.966 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 420 2.972 2.091 -2.566 1.00 0.00 H new ATOM 0 HB2 ALA A 420 1.704 3.233 -2.063 1.00 0.00 H new ATOM 0 HB3 ALA A 420 2.899 2.653 -0.879 1.00 0.00 H new ATOM 242 N PHE A 421 2.538 -0.829 -2.044 1.00 0.00 N ATOM 243 CA PHE A 421 3.323 -2.039 -1.830 1.00 0.00 C ATOM 244 C PHE A 421 4.381 -2.200 -2.917 1.00 0.00 C ATOM 245 O PHE A 421 4.093 -2.684 -4.012 1.00 0.00 O ATOM 246 CB PHE A 421 2.410 -3.266 -1.805 1.00 0.00 C ATOM 247 CG PHE A 421 1.468 -3.290 -0.636 1.00 0.00 C ATOM 248 CD1 PHE A 421 1.854 -3.850 0.571 1.00 0.00 C ATOM 249 CD2 PHE A 421 0.196 -2.751 -0.743 1.00 0.00 C ATOM 250 CE1 PHE A 421 0.989 -3.873 1.648 1.00 0.00 C ATOM 251 CE2 PHE A 421 -0.674 -2.771 0.331 1.00 0.00 C ATOM 252 CZ PHE A 421 -0.276 -3.332 1.529 1.00 0.00 C ATOM 0 H PHE A 421 2.262 -0.671 -3.013 1.00 0.00 H new ATOM 0 HA PHE A 421 3.827 -1.950 -0.868 1.00 0.00 H new ATOM 0 HB2 PHE A 421 1.831 -3.297 -2.728 1.00 0.00 H new ATOM 0 HB3 PHE A 421 3.025 -4.166 -1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 421 2.842 -4.273 0.671 1.00 0.00 H new ATOM 0 HD2 PHE A 421 -0.120 -2.310 -1.677 1.00 0.00 H new ATOM 0 HE1 PHE A 421 1.302 -4.314 2.583 1.00 0.00 H new ATOM 0 HE2 PHE A 421 -1.663 -2.349 0.234 1.00 0.00 H new ATOM 0 HZ PHE A 421 -0.953 -3.347 2.371 1.00 0.00 H new ATOM 262 N ILE A 422 5.607 -1.790 -2.606 1.00 0.00 N ATOM 263 CA ILE A 422 6.708 -1.889 -3.555 1.00 0.00 C ATOM 264 C ILE A 422 6.899 -3.326 -4.028 1.00 0.00 C ATOM 265 O ILE A 422 7.408 -3.568 -5.123 1.00 0.00 O ATOM 266 CB ILE A 422 8.027 -1.383 -2.942 1.00 0.00 C ATOM 267 CG1 ILE A 422 7.871 0.061 -2.461 1.00 0.00 C ATOM 268 CG2 ILE A 422 9.158 -1.491 -3.954 1.00 0.00 C ATOM 269 CD1 ILE A 422 8.994 0.523 -1.561 1.00 0.00 C ATOM 0 H ILE A 422 5.862 -1.386 -1.705 1.00 0.00 H new ATOM 0 HA ILE A 422 6.448 -1.260 -4.406 1.00 0.00 H new ATOM 0 HB ILE A 422 8.274 -2.007 -2.083 1.00 0.00 H new ATOM 0 HG12 ILE A 422 7.816 0.720 -3.328 1.00 0.00 H new ATOM 0 HG13 ILE A 422 6.926 0.157 -1.927 1.00 0.00 H new ATOM 0 HG21 ILE A 422 10.083 -1.129 -3.505 1.00 0.00 H new ATOM 0 HG22 ILE A 422 9.282 -2.532 -4.252 1.00 0.00 H new ATOM 0 HG23 ILE A 422 8.920 -0.889 -4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 422 8.817 1.555 -1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 422 9.036 -0.112 -0.676 1.00 0.00 H new ATOM 0 HD13 ILE A 422 9.940 0.459 -2.098 1.00 0.00 H new ATOM 281 N ARG A 423 6.486 -4.277 -3.196 1.00 0.00 N ATOM 282 CA ARG A 423 6.611 -5.691 -3.529 1.00 0.00 C ATOM 283 C ARG A 423 5.436 -6.153 -4.386 1.00 0.00 C ATOM 284 O ARG A 423 4.360 -5.556 -4.359 1.00 0.00 O ATOM 285 CB ARG A 423 6.687 -6.532 -2.253 1.00 0.00 C ATOM 286 CG ARG A 423 8.104 -6.739 -1.745 1.00 0.00 C ATOM 287 CD ARG A 423 8.637 -8.112 -2.124 1.00 0.00 C ATOM 288 NE ARG A 423 10.050 -8.263 -1.786 1.00 0.00 N ATOM 289 CZ ARG A 423 10.702 -9.419 -1.851 1.00 0.00 C ATOM 290 NH1 ARG A 423 10.071 -10.519 -2.239 1.00 0.00 N ATOM 291 NH2 ARG A 423 11.987 -9.476 -1.527 1.00 0.00 N ATOM 0 H ARG A 423 6.062 -4.094 -2.287 1.00 0.00 H new ATOM 0 HA ARG A 423 7.530 -5.825 -4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 423 6.097 -6.049 -1.474 1.00 0.00 H new ATOM 0 HB3 ARG A 423 6.232 -7.504 -2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 423 8.755 -5.968 -2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 423 8.123 -6.627 -0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 423 8.058 -8.880 -1.611 1.00 0.00 H new ATOM 0 HD3 ARG A 423 8.501 -8.271 -3.194 1.00 0.00 H new ATOM 0 HE ARG A 423 10.564 -7.436 -1.484 1.00 0.00 H new ATOM 0 HH11 ARG A 423 9.083 -10.479 -2.488 1.00 0.00 H new ATOM 0 HH12 ARG A 423 10.574 -11.405 -2.288 1.00 0.00 H new ATOM 0 HH21 ARG A 423 12.475 -8.632 -1.228 1.00 0.00 H new ATOM 0 HH22 ARG A 423 12.487 -10.364 -1.577 1.00 0.00 H new ATOM 305 N LYS A 424 5.651 -7.221 -5.148 1.00 0.00 N ATOM 306 CA LYS A 424 4.611 -7.765 -6.013 1.00 0.00 C ATOM 307 C LYS A 424 4.042 -9.056 -5.434 1.00 0.00 C ATOM 308 O LYS A 424 3.629 -9.950 -6.173 1.00 0.00 O ATOM 309 CB LYS A 424 5.169 -8.024 -7.415 1.00 0.00 C ATOM 310 CG LYS A 424 4.156 -7.800 -8.524 1.00 0.00 C ATOM 311 CD LYS A 424 3.582 -9.114 -9.028 1.00 0.00 C ATOM 312 CE LYS A 424 3.276 -9.053 -10.517 1.00 0.00 C ATOM 313 NZ LYS A 424 4.406 -9.569 -11.337 1.00 0.00 N ATOM 0 H LYS A 424 6.536 -7.727 -5.184 1.00 0.00 H new ATOM 0 HA LYS A 424 3.807 -7.032 -6.078 1.00 0.00 H new ATOM 0 HB2 LYS A 424 6.027 -7.373 -7.581 1.00 0.00 H new ATOM 0 HB3 LYS A 424 5.533 -9.050 -7.468 1.00 0.00 H new ATOM 0 HG2 LYS A 424 3.349 -7.166 -8.158 1.00 0.00 H new ATOM 0 HG3 LYS A 424 4.630 -7.268 -9.349 1.00 0.00 H new ATOM 0 HD2 LYS A 424 4.290 -9.920 -8.833 1.00 0.00 H new ATOM 0 HD3 LYS A 424 2.671 -9.350 -8.477 1.00 0.00 H new ATOM 0 HE2 LYS A 424 2.379 -9.635 -10.728 1.00 0.00 H new ATOM 0 HE3 LYS A 424 3.061 -8.023 -10.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 424 4.158 -9.511 -12.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 424 5.256 -8.998 -11.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 424 4.595 -10.560 -11.084 1.00 0.00 H new ATOM 327 N SER A 425 4.022 -9.146 -4.108 1.00 0.00 N ATOM 328 CA SER A 425 3.505 -10.330 -3.431 1.00 0.00 C ATOM 329 C SER A 425 2.663 -9.938 -2.220 1.00 0.00 C ATOM 330 O SER A 425 1.578 -10.478 -2.002 1.00 0.00 O ATOM 331 CB SER A 425 4.657 -11.237 -2.993 1.00 0.00 C ATOM 332 OG SER A 425 5.428 -10.626 -1.973 1.00 0.00 O ATOM 0 H SER A 425 4.357 -8.414 -3.482 1.00 0.00 H new ATOM 0 HA SER A 425 2.872 -10.873 -4.133 1.00 0.00 H new ATOM 0 HB2 SER A 425 4.260 -12.186 -2.634 1.00 0.00 H new ATOM 0 HB3 SER A 425 5.293 -11.461 -3.849 1.00 0.00 H new ATOM 0 HG SER A 425 6.156 -11.226 -1.710 1.00 0.00 H new ATOM 338 N HIS A 426 3.171 -8.994 -1.434 1.00 0.00 N ATOM 339 CA HIS A 426 2.467 -8.528 -0.245 1.00 0.00 C ATOM 340 C HIS A 426 1.145 -7.865 -0.621 1.00 0.00 C ATOM 341 O HIS A 426 0.199 -7.852 0.167 1.00 0.00 O ATOM 342 CB HIS A 426 3.338 -7.545 0.538 1.00 0.00 C ATOM 343 CG HIS A 426 2.920 -7.380 1.966 1.00 0.00 C ATOM 344 ND1 HIS A 426 3.522 -6.488 2.829 1.00 0.00 N ATOM 345 CD2 HIS A 426 1.950 -7.997 2.682 1.00 0.00 C ATOM 346 CE1 HIS A 426 2.943 -6.566 4.013 1.00 0.00 C ATOM 347 NE2 HIS A 426 1.986 -7.473 3.951 1.00 0.00 N ATOM 0 H HIS A 426 4.068 -8.537 -1.599 1.00 0.00 H new ATOM 0 HA HIS A 426 2.255 -9.393 0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 426 4.373 -7.886 0.508 1.00 0.00 H new ATOM 0 HB3 HIS A 426 3.308 -6.573 0.045 1.00 0.00 H new ATOM 0 HD2 HIS A 426 1.274 -8.759 2.322 1.00 0.00 H new ATOM 0 HE1 HIS A 426 3.208 -5.986 4.885 1.00 0.00 H new ATOM 0 HE2 HIS A 426 1.373 -7.741 4.721 1.00 0.00 H new ATOM 355 N PHE A 427 1.086 -7.316 -1.830 1.00 0.00 N ATOM 356 CA PHE A 427 -0.119 -6.650 -2.310 1.00 0.00 C ATOM 357 C PHE A 427 -1.196 -7.669 -2.670 1.00 0.00 C ATOM 358 O PHE A 427 -2.304 -7.633 -2.132 1.00 0.00 O ATOM 359 CB PHE A 427 0.203 -5.781 -3.527 1.00 0.00 C ATOM 360 CG PHE A 427 -1.014 -5.205 -4.191 1.00 0.00 C ATOM 361 CD1 PHE A 427 -1.813 -4.288 -3.527 1.00 0.00 C ATOM 362 CD2 PHE A 427 -1.359 -5.579 -5.480 1.00 0.00 C ATOM 363 CE1 PHE A 427 -2.935 -3.757 -4.136 1.00 0.00 C ATOM 364 CE2 PHE A 427 -2.479 -5.051 -6.094 1.00 0.00 C ATOM 365 CZ PHE A 427 -3.267 -4.138 -5.421 1.00 0.00 C ATOM 0 H PHE A 427 1.859 -7.319 -2.495 1.00 0.00 H new ATOM 0 HA PHE A 427 -0.497 -6.015 -1.509 1.00 0.00 H new ATOM 0 HB2 PHE A 427 0.859 -4.967 -3.219 1.00 0.00 H new ATOM 0 HB3 PHE A 427 0.755 -6.377 -4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 427 -1.556 -3.985 -2.523 1.00 0.00 H new ATOM 0 HD2 PHE A 427 -0.745 -6.292 -6.011 1.00 0.00 H new ATOM 0 HE1 PHE A 427 -3.551 -3.045 -3.607 1.00 0.00 H new ATOM 0 HE2 PHE A 427 -2.738 -5.352 -7.098 1.00 0.00 H new ATOM 0 HZ PHE A 427 -4.142 -3.723 -5.899 1.00 0.00 H new ATOM 375 N ILE A 428 -0.864 -8.576 -3.582 1.00 0.00 N ATOM 376 CA ILE A 428 -1.802 -9.604 -4.014 1.00 0.00 C ATOM 377 C ILE A 428 -2.390 -10.348 -2.820 1.00 0.00 C ATOM 378 O ILE A 428 -3.585 -10.647 -2.787 1.00 0.00 O ATOM 379 CB ILE A 428 -1.129 -10.620 -4.956 1.00 0.00 C ATOM 380 CG1 ILE A 428 -0.553 -9.908 -6.181 1.00 0.00 C ATOM 381 CG2 ILE A 428 -2.124 -11.691 -5.378 1.00 0.00 C ATOM 382 CD1 ILE A 428 0.226 -10.823 -7.101 1.00 0.00 C ATOM 0 H ILE A 428 0.048 -8.620 -4.036 1.00 0.00 H new ATOM 0 HA ILE A 428 -2.602 -9.095 -4.552 1.00 0.00 H new ATOM 0 HB ILE A 428 -0.311 -11.103 -4.421 1.00 0.00 H new ATOM 0 HG12 ILE A 428 -1.368 -9.450 -6.742 1.00 0.00 H new ATOM 0 HG13 ILE A 428 0.099 -9.100 -5.849 1.00 0.00 H new ATOM 0 HG21 ILE A 428 -1.633 -12.401 -6.043 1.00 0.00 H new ATOM 0 HG22 ILE A 428 -2.491 -12.215 -4.495 1.00 0.00 H new ATOM 0 HG23 ILE A 428 -2.961 -11.225 -5.898 1.00 0.00 H new ATOM 0 HD11 ILE A 428 0.605 -10.251 -7.948 1.00 0.00 H new ATOM 0 HD12 ILE A 428 1.062 -11.261 -6.556 1.00 0.00 H new ATOM 0 HD13 ILE A 428 -0.427 -11.617 -7.463 1.00 0.00 H new ATOM 394 N THR A 429 -1.544 -10.642 -1.837 1.00 0.00 N ATOM 395 CA THR A 429 -1.980 -11.349 -0.640 1.00 0.00 C ATOM 396 C THR A 429 -2.774 -10.432 0.283 1.00 0.00 C ATOM 397 O THR A 429 -3.628 -10.888 1.044 1.00 0.00 O ATOM 398 CB THR A 429 -0.783 -11.929 0.137 1.00 0.00 C ATOM 399 OG1 THR A 429 -0.057 -12.843 -0.692 1.00 0.00 O ATOM 400 CG2 THR A 429 -1.249 -12.640 1.398 1.00 0.00 C ATOM 0 H THR A 429 -0.553 -10.401 -1.847 1.00 0.00 H new ATOM 0 HA THR A 429 -2.619 -12.167 -0.972 1.00 0.00 H new ATOM 0 HB THR A 429 -0.131 -11.104 0.425 1.00 0.00 H new ATOM 0 HG1 THR A 429 0.586 -12.347 -1.241 1.00 0.00 H new ATOM 0 HG21 THR A 429 -0.386 -13.041 1.930 1.00 0.00 H new ATOM 0 HG22 THR A 429 -1.775 -11.934 2.041 1.00 0.00 H new ATOM 0 HG23 THR A 429 -1.920 -13.455 1.129 1.00 0.00 H new ATOM 408 N HIS A 430 -2.488 -9.135 0.210 1.00 0.00 N ATOM 409 CA HIS A 430 -3.178 -8.153 1.039 1.00 0.00 C ATOM 410 C HIS A 430 -4.593 -7.906 0.524 1.00 0.00 C ATOM 411 O HIS A 430 -5.435 -7.360 1.237 1.00 0.00 O ATOM 412 CB HIS A 430 -2.396 -6.839 1.066 1.00 0.00 C ATOM 413 CG HIS A 430 -3.098 -5.739 1.800 1.00 0.00 C ATOM 414 ND1 HIS A 430 -3.155 -5.670 3.176 1.00 0.00 N ATOM 415 CD2 HIS A 430 -3.774 -4.660 1.342 1.00 0.00 C ATOM 416 CE1 HIS A 430 -3.837 -4.596 3.533 1.00 0.00 C ATOM 417 NE2 HIS A 430 -4.224 -3.965 2.439 1.00 0.00 N ATOM 0 H HIS A 430 -1.784 -8.741 -0.414 1.00 0.00 H new ATOM 0 HA HIS A 430 -3.243 -8.550 2.052 1.00 0.00 H new ATOM 0 HB2 HIS A 430 -1.425 -7.013 1.531 1.00 0.00 H new ATOM 0 HB3 HIS A 430 -2.206 -6.518 0.042 1.00 0.00 H new ATOM 0 HD2 HIS A 430 -3.931 -4.394 0.307 1.00 0.00 H new ATOM 0 HE1 HIS A 430 -4.043 -4.287 4.547 1.00 0.00 H new ATOM 0 HE2 HIS A 430 -4.768 -3.103 2.413 1.00 0.00 H new ATOM 425 N GLU A 431 -4.845 -8.310 -0.716 1.00 0.00 N ATOM 426 CA GLU A 431 -6.158 -8.130 -1.325 1.00 0.00 C ATOM 427 C GLU A 431 -7.124 -9.219 -0.866 1.00 0.00 C ATOM 428 O GLU A 431 -8.342 -9.038 -0.902 1.00 0.00 O ATOM 429 CB GLU A 431 -6.044 -8.145 -2.851 1.00 0.00 C ATOM 430 CG GLU A 431 -7.076 -7.275 -3.547 1.00 0.00 C ATOM 431 CD GLU A 431 -7.471 -7.813 -4.908 1.00 0.00 C ATOM 432 OE1 GLU A 431 -6.749 -8.687 -5.432 1.00 0.00 O ATOM 433 OE2 GLU A 431 -8.501 -7.361 -5.450 1.00 0.00 O ATOM 0 H GLU A 431 -4.159 -8.764 -1.319 1.00 0.00 H new ATOM 0 HA GLU A 431 -6.548 -7.163 -1.007 1.00 0.00 H new ATOM 0 HB2 GLU A 431 -5.047 -7.809 -3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 431 -6.148 -9.171 -3.205 1.00 0.00 H new ATOM 0 HG2 GLU A 431 -7.964 -7.198 -2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 431 -6.678 -6.267 -3.661 1.00 0.00 H new ATOM 440 N ARG A 432 -6.572 -10.348 -0.436 1.00 0.00 N ATOM 441 CA ARG A 432 -7.384 -11.467 0.029 1.00 0.00 C ATOM 442 C ARG A 432 -8.206 -11.071 1.251 1.00 0.00 C ATOM 443 O ARG A 432 -9.397 -11.375 1.336 1.00 0.00 O ATOM 444 CB ARG A 432 -6.495 -12.665 0.365 1.00 0.00 C ATOM 445 CG ARG A 432 -5.518 -13.029 -0.741 1.00 0.00 C ATOM 446 CD ARG A 432 -6.244 -13.398 -2.026 1.00 0.00 C ATOM 447 NE ARG A 432 -5.471 -14.330 -2.843 1.00 0.00 N ATOM 448 CZ ARG A 432 -5.982 -15.012 -3.861 1.00 0.00 C ATOM 449 NH1 ARG A 432 -7.259 -14.868 -4.187 1.00 0.00 N ATOM 450 NH2 ARG A 432 -5.215 -15.841 -4.558 1.00 0.00 N ATOM 0 H ARG A 432 -5.566 -10.513 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 432 -8.068 -11.745 -0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 432 -5.936 -12.447 1.275 1.00 0.00 H new ATOM 0 HB3 ARG A 432 -7.127 -13.527 0.578 1.00 0.00 H new ATOM 0 HG2 ARG A 432 -4.849 -12.189 -0.928 1.00 0.00 H new ATOM 0 HG3 ARG A 432 -4.897 -13.865 -0.419 1.00 0.00 H new ATOM 0 HD2 ARG A 432 -7.209 -13.843 -1.782 1.00 0.00 H new ATOM 0 HD3 ARG A 432 -6.446 -12.494 -2.600 1.00 0.00 H new ATOM 0 HE ARG A 432 -4.485 -14.464 -2.619 1.00 0.00 H new ATOM 0 HH11 ARG A 432 -7.853 -14.231 -3.655 1.00 0.00 H new ATOM 0 HH12 ARG A 432 -7.648 -15.394 -4.970 1.00 0.00 H new ATOM 0 HH21 ARG A 432 -4.232 -15.955 -4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 432 -5.609 -16.364 -5.340 1.00 0.00 H new ATOM 464 N ILE A 433 -7.564 -10.392 2.196 1.00 0.00 N ATOM 465 CA ILE A 433 -8.236 -9.954 3.413 1.00 0.00 C ATOM 466 C ILE A 433 -9.445 -9.084 3.090 1.00 0.00 C ATOM 467 O ILE A 433 -10.374 -8.970 3.891 1.00 0.00 O ATOM 468 CB ILE A 433 -7.282 -9.168 4.331 1.00 0.00 C ATOM 469 CG1 ILE A 433 -7.930 -8.935 5.697 1.00 0.00 C ATOM 470 CG2 ILE A 433 -6.899 -7.844 3.688 1.00 0.00 C ATOM 471 CD1 ILE A 433 -7.046 -8.180 6.665 1.00 0.00 C ATOM 0 H ILE A 433 -6.579 -10.133 2.142 1.00 0.00 H new ATOM 0 HA ILE A 433 -8.567 -10.853 3.932 1.00 0.00 H new ATOM 0 HB ILE A 433 -6.375 -9.755 4.475 1.00 0.00 H new ATOM 0 HG12 ILE A 433 -8.859 -8.382 5.560 1.00 0.00 H new ATOM 0 HG13 ILE A 433 -8.194 -9.898 6.134 1.00 0.00 H new ATOM 0 HG21 ILE A 433 -6.224 -7.300 4.349 1.00 0.00 H new ATOM 0 HG22 ILE A 433 -6.401 -8.032 2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 433 -7.796 -7.250 3.517 1.00 0.00 H new ATOM 0 HD11 ILE A 433 -7.570 -8.051 7.612 1.00 0.00 H new ATOM 0 HD12 ILE A 433 -6.127 -8.742 6.832 1.00 0.00 H new ATOM 0 HD13 ILE A 433 -6.803 -7.202 6.249 1.00 0.00 H new ATOM 483 N HIS A 434 -9.429 -8.471 1.910 1.00 0.00 N ATOM 484 CA HIS A 434 -10.526 -7.612 1.479 1.00 0.00 C ATOM 485 C HIS A 434 -11.593 -8.420 0.747 1.00 0.00 C ATOM 486 O HIS A 434 -12.789 -8.163 0.890 1.00 0.00 O ATOM 487 CB HIS A 434 -10.003 -6.497 0.574 1.00 0.00 C ATOM 488 CG HIS A 434 -9.211 -5.455 1.303 1.00 0.00 C ATOM 489 ND1 HIS A 434 -9.507 -5.046 2.586 1.00 0.00 N ATOM 490 CD2 HIS A 434 -8.127 -4.740 0.922 1.00 0.00 C ATOM 491 CE1 HIS A 434 -8.640 -4.123 2.962 1.00 0.00 C ATOM 492 NE2 HIS A 434 -7.792 -3.919 1.971 1.00 0.00 N ATOM 0 H HIS A 434 -8.668 -8.553 1.236 1.00 0.00 H new ATOM 0 HA HIS A 434 -10.977 -7.167 2.366 1.00 0.00 H new ATOM 0 HB2 HIS A 434 -9.380 -6.935 -0.206 1.00 0.00 H new ATOM 0 HB3 HIS A 434 -10.847 -6.018 0.077 1.00 0.00 H new ATOM 0 HD1 HIS A 434 -10.275 -5.401 3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 434 -7.620 -4.803 -0.029 1.00 0.00 H new ATOM 0 HE1 HIS A 434 -8.627 -3.621 3.918 1.00 0.00 H new