USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 413 HIS HE2 : A 413 HIS NE2 : A1420 ZNZN :(H bumps) USER MOD Single : A 391 SER OG : rot 21:sc= 0.596 USER MOD Single : A 396 CYS SG : rot 180:sc= 0 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc= -0.115 K(o=-0.12,f=-1.1!) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= -0.373 X(o=-0.37,f=-0.03) USER MOD Single : A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 411 GLN : amide:sc= -1.19 K(o=-1.2,f=-7!) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 391 -7.364 12.663 12.259 1.00 0.00 N ATOM 2 CA SER A 391 -7.193 11.215 11.966 1.00 0.00 C ATOM 3 C SER A 391 -6.453 11.003 10.647 1.00 0.00 C ATOM 4 O SER A 391 -7.073 10.895 9.589 1.00 0.00 O ATOM 5 CB SER A 391 -8.576 10.564 11.906 1.00 0.00 C ATOM 6 OG SER A 391 -9.465 11.167 12.831 1.00 0.00 O ATOM 0 HA SER A 391 -6.596 10.758 12.755 1.00 0.00 H new ATOM 0 HB2 SER A 391 -8.980 10.654 10.898 1.00 0.00 H new ATOM 0 HB3 SER A 391 -8.490 9.499 12.121 1.00 0.00 H new ATOM 0 HG SER A 391 -9.137 12.060 13.065 1.00 0.00 H new ATOM 14 N PRO A 392 -5.110 10.941 10.694 1.00 0.00 N ATOM 15 CA PRO A 392 -4.288 10.740 9.497 1.00 0.00 C ATOM 16 C PRO A 392 -4.738 9.528 8.682 1.00 0.00 C ATOM 17 O PRO A 392 -5.060 8.480 9.243 1.00 0.00 O ATOM 18 CB PRO A 392 -2.885 10.511 10.063 1.00 0.00 C ATOM 19 CG PRO A 392 -2.892 11.200 11.383 1.00 0.00 C ATOM 20 CD PRO A 392 -4.292 11.060 11.915 1.00 0.00 C ATOM 0 HA PRO A 392 -4.353 11.585 8.812 1.00 0.00 H new ATOM 0 HB2 PRO A 392 -2.671 9.448 10.173 1.00 0.00 H new ATOM 0 HB3 PRO A 392 -2.120 10.924 9.405 1.00 0.00 H new ATOM 0 HG2 PRO A 392 -2.169 10.749 12.063 1.00 0.00 H new ATOM 0 HG3 PRO A 392 -2.618 12.250 11.277 1.00 0.00 H new ATOM 0 HD2 PRO A 392 -4.393 10.183 12.554 1.00 0.00 H new ATOM 0 HD3 PRO A 392 -4.584 11.924 12.512 1.00 0.00 H new ATOM 28 N PRO A 393 -4.764 9.650 7.342 1.00 0.00 N ATOM 29 CA PRO A 393 -5.177 8.552 6.460 1.00 0.00 C ATOM 30 C PRO A 393 -4.392 7.272 6.724 1.00 0.00 C ATOM 31 O PRO A 393 -3.225 7.317 7.116 1.00 0.00 O ATOM 32 CB PRO A 393 -4.874 9.084 5.057 1.00 0.00 C ATOM 33 CG PRO A 393 -4.902 10.567 5.198 1.00 0.00 C ATOM 34 CD PRO A 393 -4.396 10.859 6.582 1.00 0.00 C ATOM 0 HA PRO A 393 -6.223 8.283 6.610 1.00 0.00 H new ATOM 0 HB2 PRO A 393 -3.902 8.738 4.704 1.00 0.00 H new ATOM 0 HB3 PRO A 393 -5.615 8.741 4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 393 -4.275 11.043 4.444 1.00 0.00 H new ATOM 0 HG3 PRO A 393 -5.912 10.953 5.062 1.00 0.00 H new ATOM 0 HD2 PRO A 393 -3.319 11.026 6.589 1.00 0.00 H new ATOM 0 HD3 PRO A 393 -4.860 11.753 6.999 1.00 0.00 H new ATOM 42 N ASP A 394 -5.039 6.132 6.506 1.00 0.00 N ATOM 43 CA ASP A 394 -4.400 4.837 6.720 1.00 0.00 C ATOM 44 C ASP A 394 -4.269 4.059 5.411 1.00 0.00 C ATOM 45 O ASP A 394 -3.620 3.013 5.366 1.00 0.00 O ATOM 46 CB ASP A 394 -5.197 4.016 7.736 1.00 0.00 C ATOM 47 CG ASP A 394 -4.302 3.283 8.716 1.00 0.00 C ATOM 48 OD1 ASP A 394 -3.774 2.212 8.351 1.00 0.00 O ATOM 49 OD2 ASP A 394 -4.129 3.781 9.848 1.00 0.00 O ATOM 0 H ASP A 394 -6.004 6.078 6.182 1.00 0.00 H new ATOM 0 HA ASP A 394 -3.398 5.019 7.109 1.00 0.00 H new ATOM 0 HB2 ASP A 394 -5.869 4.676 8.285 1.00 0.00 H new ATOM 0 HB3 ASP A 394 -5.820 3.295 7.207 1.00 0.00 H new ATOM 54 N PHE A 395 -4.884 4.571 4.348 1.00 0.00 N ATOM 55 CA PHE A 395 -4.827 3.917 3.046 1.00 0.00 C ATOM 56 C PHE A 395 -3.699 4.495 2.196 1.00 0.00 C ATOM 57 O PHE A 395 -3.869 4.730 0.999 1.00 0.00 O ATOM 58 CB PHE A 395 -6.163 4.073 2.317 1.00 0.00 C ATOM 59 CG PHE A 395 -7.315 3.419 3.026 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.850 3.984 4.173 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.862 2.241 2.546 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.910 3.385 4.827 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.921 1.636 3.195 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.446 2.210 4.337 1.00 0.00 C ATOM 0 H PHE A 395 -5.426 5.435 4.364 1.00 0.00 H new ATOM 0 HA PHE A 395 -4.629 2.857 3.206 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.378 5.134 2.194 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -6.074 3.648 1.317 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.434 4.902 4.560 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.456 1.789 1.653 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.319 3.835 5.720 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.337 0.717 2.811 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.275 1.740 4.846 1.00 0.00 H new ATOM 74 N CYS A 396 -2.548 4.723 2.821 1.00 0.00 N ATOM 75 CA CYS A 396 -1.396 5.275 2.118 1.00 0.00 C ATOM 76 C CYS A 396 -0.138 4.457 2.397 1.00 0.00 C ATOM 77 O CYS A 396 0.168 4.140 3.546 1.00 0.00 O ATOM 78 CB CYS A 396 -1.171 6.730 2.531 1.00 0.00 C ATOM 79 SG CYS A 396 -2.281 7.906 1.722 1.00 0.00 S ATOM 0 H CYS A 396 -2.389 4.534 3.811 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.603 5.233 1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.295 6.813 3.611 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.141 7.005 2.306 1.00 0.00 H new ATOM 0 HG CYS A 396 -2.016 9.109 2.137 1.00 0.00 H new ATOM 85 N CYS A 397 0.586 4.121 1.335 1.00 0.00 N ATOM 86 CA CYS A 397 1.813 3.344 1.456 1.00 0.00 C ATOM 87 C CYS A 397 2.943 4.206 2.024 1.00 0.00 C ATOM 88 O CYS A 397 3.377 5.162 1.387 1.00 0.00 O ATOM 89 CB CYS A 397 2.215 2.788 0.089 1.00 0.00 C ATOM 90 SG CYS A 397 3.730 1.801 0.100 1.00 0.00 S ATOM 0 H CYS A 397 0.343 4.376 0.378 1.00 0.00 H new ATOM 0 HA CYS A 397 1.633 2.515 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.399 2.175 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.342 3.619 -0.605 1.00 0.00 H new ATOM 95 N PRO A 398 3.432 3.888 3.238 1.00 0.00 N ATOM 96 CA PRO A 398 4.508 4.654 3.881 1.00 0.00 C ATOM 97 C PRO A 398 5.854 4.514 3.167 1.00 0.00 C ATOM 98 O PRO A 398 6.821 5.187 3.524 1.00 0.00 O ATOM 99 CB PRO A 398 4.597 4.051 5.293 1.00 0.00 C ATOM 100 CG PRO A 398 3.358 3.237 5.461 1.00 0.00 C ATOM 101 CD PRO A 398 2.974 2.778 4.086 1.00 0.00 C ATOM 0 HA PRO A 398 4.290 5.722 3.866 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.489 3.434 5.400 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.658 4.833 6.050 1.00 0.00 H new ATOM 0 HG2 PRO A 398 3.536 2.387 6.120 1.00 0.00 H new ATOM 0 HG3 PRO A 398 2.561 3.828 5.911 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.460 1.839 3.822 1.00 0.00 H new ATOM 0 HD3 PRO A 398 1.900 2.617 3.998 1.00 0.00 H new ATOM 109 N LYS A 399 5.922 3.634 2.171 1.00 0.00 N ATOM 110 CA LYS A 399 7.163 3.416 1.434 1.00 0.00 C ATOM 111 C LYS A 399 7.295 4.373 0.249 1.00 0.00 C ATOM 112 O LYS A 399 8.362 4.944 0.024 1.00 0.00 O ATOM 113 CB LYS A 399 7.243 1.965 0.949 1.00 0.00 C ATOM 114 CG LYS A 399 8.205 1.107 1.756 1.00 0.00 C ATOM 115 CD LYS A 399 9.594 1.726 1.814 1.00 0.00 C ATOM 116 CE LYS A 399 9.900 2.284 3.196 1.00 0.00 C ATOM 117 NZ LYS A 399 11.349 2.188 3.524 1.00 0.00 N ATOM 0 H LYS A 399 5.137 3.063 1.857 1.00 0.00 H new ATOM 0 HA LYS A 399 7.990 3.616 2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.249 1.521 0.992 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.551 1.956 -0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 399 7.820 0.981 2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.267 0.113 1.312 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.339 0.975 1.551 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.669 2.523 1.074 1.00 0.00 H new ATOM 0 HE2 LYS A 399 9.585 3.326 3.245 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.322 1.741 3.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.517 2.578 4.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 11.645 1.191 3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 11.899 2.727 2.826 1.00 0.00 H new ATOM 131 N CYS A 400 6.215 4.545 -0.510 1.00 0.00 N ATOM 132 CA CYS A 400 6.240 5.433 -1.671 1.00 0.00 C ATOM 133 C CYS A 400 5.003 6.331 -1.725 1.00 0.00 C ATOM 134 O CYS A 400 4.758 6.999 -2.730 1.00 0.00 O ATOM 135 CB CYS A 400 6.347 4.619 -2.960 1.00 0.00 C ATOM 136 SG CYS A 400 4.955 3.504 -3.248 1.00 0.00 S ATOM 0 H CYS A 400 5.319 4.086 -0.345 1.00 0.00 H new ATOM 0 HA CYS A 400 7.116 6.074 -1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.430 5.304 -3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.267 4.035 -2.932 1.00 0.00 H new ATOM 141 N GLN A 401 4.230 6.348 -0.642 1.00 0.00 N ATOM 142 CA GLN A 401 3.025 7.171 -0.570 1.00 0.00 C ATOM 143 C GLN A 401 1.960 6.700 -1.559 1.00 0.00 C ATOM 144 O GLN A 401 0.995 7.416 -1.827 1.00 0.00 O ATOM 145 CB GLN A 401 3.365 8.640 -0.832 1.00 0.00 C ATOM 146 CG GLN A 401 4.434 9.191 0.097 1.00 0.00 C ATOM 147 CD GLN A 401 3.857 10.042 1.211 1.00 0.00 C ATOM 148 OE1 GLN A 401 2.867 10.750 1.017 1.00 0.00 O ATOM 149 NE2 GLN A 401 4.472 9.977 2.385 1.00 0.00 N ATOM 0 H GLN A 401 4.417 5.801 0.198 1.00 0.00 H new ATOM 0 HA GLN A 401 2.619 7.069 0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.700 8.748 -1.863 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.460 9.238 -0.727 1.00 0.00 H new ATOM 0 HG2 GLN A 401 4.995 8.363 0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.141 9.786 -0.481 1.00 0.00 H new ATOM 0 HE21 GLN A 401 5.289 9.377 2.500 1.00 0.00 H new ATOM 0 HE22 GLN A 401 4.128 10.527 3.172 1.00 0.00 H new ATOM 158 N TYR A 402 2.133 5.496 -2.097 1.00 0.00 N ATOM 159 CA TYR A 402 1.176 4.943 -3.051 1.00 0.00 C ATOM 160 C TYR A 402 -0.214 4.849 -2.424 1.00 0.00 C ATOM 161 O TYR A 402 -0.364 4.406 -1.285 1.00 0.00 O ATOM 162 CB TYR A 402 1.639 3.560 -3.527 1.00 0.00 C ATOM 163 CG TYR A 402 0.577 2.775 -4.266 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.297 3.036 -5.602 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.144 1.774 -3.628 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.672 2.321 -6.279 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.114 1.055 -4.299 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.375 1.332 -5.623 1.00 0.00 C ATOM 169 OH TYR A 402 -2.340 0.618 -6.295 1.00 0.00 O ATOM 0 H TYR A 402 2.924 4.886 -1.890 1.00 0.00 H new ATOM 0 HA TYR A 402 1.122 5.610 -3.911 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.505 3.682 -4.178 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.969 2.982 -2.664 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.845 3.810 -6.119 1.00 0.00 H new ATOM 0 HD2 TYR A 402 0.057 1.554 -2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -0.878 2.535 -7.317 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.665 0.279 -3.788 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.740 -0.041 -5.690 1.00 0.00 H new ATOM 179 N GLN A 403 -1.226 5.266 -3.177 1.00 0.00 N ATOM 180 CA GLN A 403 -2.602 5.228 -2.695 1.00 0.00 C ATOM 181 C GLN A 403 -3.275 3.913 -3.073 1.00 0.00 C ATOM 182 O GLN A 403 -2.989 3.337 -4.124 1.00 0.00 O ATOM 183 CB GLN A 403 -3.397 6.405 -3.267 1.00 0.00 C ATOM 184 CG GLN A 403 -4.799 6.527 -2.694 1.00 0.00 C ATOM 185 CD GLN A 403 -5.878 6.307 -3.736 1.00 0.00 C ATOM 186 OE1 GLN A 403 -6.843 5.578 -3.504 1.00 0.00 O ATOM 187 NE2 GLN A 403 -5.721 6.938 -4.893 1.00 0.00 N ATOM 0 H GLN A 403 -1.120 5.634 -4.122 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.582 5.305 -1.608 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.852 7.329 -3.073 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -3.464 6.296 -4.349 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -4.923 5.802 -1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -4.922 7.516 -2.253 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -4.906 7.533 -5.043 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -6.415 6.828 -5.632 1.00 0.00 H new ATOM 196 N ALA A 404 -4.171 3.442 -2.211 1.00 0.00 N ATOM 197 CA ALA A 404 -4.884 2.193 -2.456 1.00 0.00 C ATOM 198 C ALA A 404 -6.392 2.383 -2.305 1.00 0.00 C ATOM 199 O ALA A 404 -6.847 3.144 -1.451 1.00 0.00 O ATOM 200 CB ALA A 404 -4.391 1.111 -1.509 1.00 0.00 C ATOM 0 H ALA A 404 -4.420 3.906 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.683 1.883 -3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.931 0.184 -1.703 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.325 0.949 -1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.563 1.423 -0.479 1.00 0.00 H new ATOM 206 N PRO A 405 -7.191 1.687 -3.133 1.00 0.00 N ATOM 207 CA PRO A 405 -8.654 1.782 -3.081 1.00 0.00 C ATOM 208 C PRO A 405 -9.229 1.183 -1.801 1.00 0.00 C ATOM 209 O PRO A 405 -10.395 1.399 -1.472 1.00 0.00 O ATOM 210 CB PRO A 405 -9.109 0.975 -4.299 1.00 0.00 C ATOM 211 CG PRO A 405 -7.993 0.027 -4.568 1.00 0.00 C ATOM 212 CD PRO A 405 -6.734 0.752 -4.178 1.00 0.00 C ATOM 0 HA PRO A 405 -8.994 2.818 -3.089 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.039 0.444 -4.096 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.293 1.623 -5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.111 -0.890 -3.990 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.969 -0.260 -5.619 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -5.975 0.066 -3.801 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.294 1.279 -5.025 1.00 0.00 H new ATOM 220 N ASP A 406 -8.402 0.430 -1.081 1.00 0.00 N ATOM 221 CA ASP A 406 -8.824 -0.199 0.163 1.00 0.00 C ATOM 222 C ASP A 406 -7.611 -0.603 0.989 1.00 0.00 C ATOM 223 O ASP A 406 -6.472 -0.456 0.545 1.00 0.00 O ATOM 224 CB ASP A 406 -9.692 -1.426 -0.128 1.00 0.00 C ATOM 225 CG ASP A 406 -11.139 -1.061 -0.396 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.715 -0.293 0.403 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.696 -1.543 -1.404 1.00 0.00 O ATOM 0 H ASP A 406 -7.434 0.241 -1.340 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.413 0.521 0.731 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.288 -1.957 -0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.644 -2.111 0.719 1.00 0.00 H new ATOM 232 N MET A 407 -7.855 -1.108 2.191 1.00 0.00 N ATOM 233 CA MET A 407 -6.769 -1.526 3.067 1.00 0.00 C ATOM 234 C MET A 407 -6.158 -2.839 2.587 1.00 0.00 C ATOM 235 O MET A 407 -4.973 -3.095 2.796 1.00 0.00 O ATOM 236 CB MET A 407 -7.270 -1.672 4.507 1.00 0.00 C ATOM 237 CG MET A 407 -6.351 -1.037 5.537 1.00 0.00 C ATOM 238 SD MET A 407 -6.737 -1.550 7.222 1.00 0.00 S ATOM 239 CE MET A 407 -7.096 0.031 7.983 1.00 0.00 C ATOM 0 H MET A 407 -8.789 -1.238 2.580 1.00 0.00 H new ATOM 0 HA MET A 407 -5.997 -0.757 3.039 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.259 -1.220 4.587 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.384 -2.731 4.738 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.318 -1.301 5.309 1.00 0.00 H new ATOM 0 HG3 MET A 407 -6.426 0.048 5.465 1.00 0.00 H new ATOM 0 HE1 MET A 407 -7.353 -0.120 9.031 1.00 0.00 H new ATOM 0 HE2 MET A 407 -6.220 0.676 7.914 1.00 0.00 H new ATOM 0 HE3 MET A 407 -7.934 0.501 7.468 1.00 0.00 H new ATOM 249 N ASP A 408 -6.973 -3.667 1.941 1.00 0.00 N ATOM 250 CA ASP A 408 -6.505 -4.950 1.430 1.00 0.00 C ATOM 251 C ASP A 408 -5.466 -4.746 0.334 1.00 0.00 C ATOM 252 O ASP A 408 -4.347 -5.249 0.426 1.00 0.00 O ATOM 253 CB ASP A 408 -7.679 -5.770 0.891 1.00 0.00 C ATOM 254 CG ASP A 408 -7.262 -7.159 0.453 1.00 0.00 C ATOM 255 OD1 ASP A 408 -6.195 -7.628 0.904 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.000 -7.779 -0.342 1.00 0.00 O ATOM 0 H ASP A 408 -7.958 -3.473 1.759 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.041 -5.495 2.252 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.446 -5.850 1.661 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -8.128 -5.246 0.047 1.00 0.00 H new ATOM 261 N THR A 409 -5.840 -3.997 -0.699 1.00 0.00 N ATOM 262 CA THR A 409 -4.934 -3.720 -1.807 1.00 0.00 C ATOM 263 C THR A 409 -3.672 -3.030 -1.306 1.00 0.00 C ATOM 264 O THR A 409 -2.573 -3.282 -1.802 1.00 0.00 O ATOM 265 CB THR A 409 -5.626 -2.848 -2.856 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.811 -3.468 -3.322 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.756 -2.557 -4.061 1.00 0.00 C ATOM 0 H THR A 409 -6.763 -3.572 -0.791 1.00 0.00 H new ATOM 0 HA THR A 409 -4.655 -4.668 -2.266 1.00 0.00 H new ATOM 0 HB THR A 409 -5.845 -1.908 -2.350 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.239 -2.894 -3.991 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.307 -1.934 -4.766 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.855 -2.033 -3.741 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.479 -3.494 -4.544 1.00 0.00 H new ATOM 275 N LEU A 410 -3.838 -2.163 -0.314 1.00 0.00 N ATOM 276 CA LEU A 410 -2.715 -1.438 0.265 1.00 0.00 C ATOM 277 C LEU A 410 -1.755 -2.402 0.956 1.00 0.00 C ATOM 278 O LEU A 410 -0.539 -2.310 0.786 1.00 0.00 O ATOM 279 CB LEU A 410 -3.218 -0.386 1.260 1.00 0.00 C ATOM 280 CG LEU A 410 -2.150 0.209 2.183 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.037 0.848 1.367 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.772 1.225 3.128 1.00 0.00 C ATOM 0 H LEU A 410 -4.741 -1.945 0.106 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.179 -0.933 -0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.683 0.425 0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.997 -0.836 1.876 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.719 -0.596 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.287 1.266 2.039 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -0.574 0.094 0.730 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -1.451 1.643 0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.000 1.638 3.777 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.228 2.028 2.550 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.534 0.738 3.736 1.00 0.00 H new ATOM 294 N GLN A 411 -2.307 -3.327 1.736 1.00 0.00 N ATOM 295 CA GLN A 411 -1.495 -4.305 2.449 1.00 0.00 C ATOM 296 C GLN A 411 -0.753 -5.205 1.469 1.00 0.00 C ATOM 297 O GLN A 411 0.364 -5.646 1.740 1.00 0.00 O ATOM 298 CB GLN A 411 -2.368 -5.148 3.383 1.00 0.00 C ATOM 299 CG GLN A 411 -1.800 -5.284 4.786 1.00 0.00 C ATOM 300 CD GLN A 411 -0.471 -6.013 4.809 1.00 0.00 C ATOM 301 OE1 GLN A 411 0.514 -5.551 4.234 1.00 0.00 O ATOM 302 NE2 GLN A 411 -0.436 -7.160 5.477 1.00 0.00 N ATOM 0 H GLN A 411 -3.311 -3.419 1.889 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.761 -3.766 3.048 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.360 -4.700 3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.493 -6.141 2.952 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -1.674 -4.292 5.221 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -2.514 -5.818 5.413 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -1.276 -7.507 5.940 1.00 0.00 H new ATOM 0 HE22 GLN A 411 0.431 -7.694 5.528 1.00 0.00 H new ATOM 311 N ILE A 412 -1.372 -5.463 0.324 1.00 0.00 N ATOM 312 CA ILE A 412 -0.756 -6.295 -0.697 1.00 0.00 C ATOM 313 C ILE A 412 0.352 -5.523 -1.401 1.00 0.00 C ATOM 314 O ILE A 412 1.384 -6.085 -1.766 1.00 0.00 O ATOM 315 CB ILE A 412 -1.788 -6.772 -1.739 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.971 -7.447 -1.042 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.141 -7.723 -2.735 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.284 -7.268 -1.772 1.00 0.00 C ATOM 0 H ILE A 412 -2.297 -5.109 0.081 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.340 -7.172 -0.201 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.156 -5.904 -2.286 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.763 -8.512 -0.941 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.067 -7.044 -0.034 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.884 -8.049 -3.462 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.328 -7.212 -3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.746 -8.590 -2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -5.078 -7.772 -1.221 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.515 -6.206 -1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.206 -7.697 -2.771 1.00 0.00 H new ATOM 330 N HIS A 413 0.130 -4.225 -1.573 1.00 0.00 N ATOM 331 CA HIS A 413 1.105 -3.359 -2.219 1.00 0.00 C ATOM 332 C HIS A 413 2.356 -3.222 -1.356 1.00 0.00 C ATOM 333 O HIS A 413 3.475 -3.359 -1.846 1.00 0.00 O ATOM 334 CB HIS A 413 0.493 -1.979 -2.482 1.00 0.00 C ATOM 335 CG HIS A 413 1.468 -0.976 -3.020 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.806 -0.869 -4.351 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.182 -0.019 -2.375 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.695 0.126 -4.470 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.957 0.675 -3.300 1.00 0.00 N ATOM 0 H HIS A 413 -0.721 -3.749 -1.272 1.00 0.00 H new ATOM 0 HA HIS A 413 1.389 -3.808 -3.171 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.330 -2.086 -3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.069 -1.597 -1.553 1.00 0.00 H new ATOM 0 HD1 HIS A 413 1.444 -1.445 -5.111 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.153 0.174 -1.313 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.140 0.438 -5.403 1.00 0.00 H new ATOM 347 N VAL A 414 2.158 -2.951 -0.068 1.00 0.00 N ATOM 348 CA VAL A 414 3.276 -2.795 0.860 1.00 0.00 C ATOM 349 C VAL A 414 3.987 -4.120 1.102 1.00 0.00 C ATOM 350 O VAL A 414 5.203 -4.161 1.283 1.00 0.00 O ATOM 351 CB VAL A 414 2.825 -2.223 2.219 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.715 -0.708 2.153 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.507 -2.845 2.665 1.00 0.00 C ATOM 0 H VAL A 414 1.238 -2.835 0.356 1.00 0.00 H new ATOM 0 HA VAL A 414 3.962 -2.091 0.389 1.00 0.00 H new ATOM 0 HB VAL A 414 3.582 -2.478 2.961 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.396 -0.324 3.122 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.686 -0.284 1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.985 -0.429 1.393 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.213 -2.424 3.626 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.736 -2.633 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.629 -3.924 2.764 1.00 0.00 H new ATOM 363 N MET A 415 3.218 -5.201 1.114 1.00 0.00 N ATOM 364 CA MET A 415 3.768 -6.532 1.346 1.00 0.00 C ATOM 365 C MET A 415 4.919 -6.834 0.388 1.00 0.00 C ATOM 366 O MET A 415 5.817 -7.612 0.712 1.00 0.00 O ATOM 367 CB MET A 415 2.672 -7.591 1.198 1.00 0.00 C ATOM 368 CG MET A 415 2.312 -8.280 2.503 1.00 0.00 C ATOM 369 SD MET A 415 3.400 -9.668 2.880 1.00 0.00 S ATOM 370 CE MET A 415 2.360 -11.051 2.415 1.00 0.00 C ATOM 0 H MET A 415 2.209 -5.183 0.966 1.00 0.00 H new ATOM 0 HA MET A 415 4.159 -6.559 2.363 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.779 -7.122 0.786 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.999 -8.342 0.478 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.358 -7.556 3.316 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.283 -8.634 2.450 1.00 0.00 H new ATOM 0 HE1 MET A 415 2.895 -11.984 2.591 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.448 -11.038 3.012 1.00 0.00 H new ATOM 0 HE3 MET A 415 2.103 -10.974 1.359 1.00 0.00 H new ATOM 380 N GLU A 416 4.890 -6.221 -0.792 1.00 0.00 N ATOM 381 CA GLU A 416 5.938 -6.441 -1.785 1.00 0.00 C ATOM 382 C GLU A 416 6.654 -5.140 -2.145 1.00 0.00 C ATOM 383 O GLU A 416 7.823 -5.158 -2.531 1.00 0.00 O ATOM 384 CB GLU A 416 5.348 -7.082 -3.044 1.00 0.00 C ATOM 385 CG GLU A 416 5.973 -8.423 -3.392 1.00 0.00 C ATOM 386 CD GLU A 416 5.897 -8.734 -4.875 1.00 0.00 C ATOM 387 OE1 GLU A 416 6.537 -8.012 -5.666 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.197 -9.701 -5.242 1.00 0.00 O ATOM 0 H GLU A 416 4.158 -5.573 -1.083 1.00 0.00 H new ATOM 0 HA GLU A 416 6.673 -7.117 -1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.275 -7.215 -2.905 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.479 -6.400 -3.884 1.00 0.00 H new ATOM 0 HG2 GLU A 416 7.016 -8.426 -3.077 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.469 -9.211 -2.833 1.00 0.00 H new ATOM 395 N CYS A 417 5.957 -4.016 -2.015 1.00 0.00 N ATOM 396 CA CYS A 417 6.550 -2.719 -2.327 1.00 0.00 C ATOM 397 C CYS A 417 7.776 -2.466 -1.458 1.00 0.00 C ATOM 398 O CYS A 417 8.651 -1.677 -1.816 1.00 0.00 O ATOM 399 CB CYS A 417 5.530 -1.597 -2.127 1.00 0.00 C ATOM 400 SG CYS A 417 6.178 0.057 -2.471 1.00 0.00 S ATOM 0 H CYS A 417 4.988 -3.976 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 417 6.857 -2.732 -3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.671 -1.781 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.168 -1.628 -1.099 1.00 0.00 H new ATOM 405 N ILE A 418 7.832 -3.139 -0.315 1.00 0.00 N ATOM 406 CA ILE A 418 8.947 -2.988 0.604 1.00 0.00 C ATOM 407 C ILE A 418 10.020 -4.040 0.344 1.00 0.00 C ATOM 408 O ILE A 418 9.715 -5.218 0.157 1.00 0.00 O ATOM 409 CB ILE A 418 8.488 -3.095 2.071 1.00 0.00 C ATOM 410 CG1 ILE A 418 7.209 -2.284 2.299 1.00 0.00 C ATOM 411 CG2 ILE A 418 9.592 -2.618 2.995 1.00 0.00 C ATOM 412 CD1 ILE A 418 6.436 -2.712 3.528 1.00 0.00 C ATOM 0 H ILE A 418 7.115 -3.795 -0.004 1.00 0.00 H new ATOM 0 HA ILE A 418 9.363 -1.995 0.433 1.00 0.00 H new ATOM 0 HB ILE A 418 8.270 -4.140 2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 418 7.468 -1.229 2.391 1.00 0.00 H new ATOM 0 HG13 ILE A 418 6.567 -2.379 1.424 1.00 0.00 H new ATOM 0 HG21 ILE A 418 9.260 -2.697 4.030 1.00 0.00 H new ATOM 0 HG22 ILE A 418 10.479 -3.235 2.851 1.00 0.00 H new ATOM 0 HG23 ILE A 418 9.832 -1.579 2.769 1.00 0.00 H new ATOM 0 HD11 ILE A 418 5.542 -2.096 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 418 6.146 -3.758 3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 418 7.062 -2.590 4.412 1.00 0.00 H new ATOM 424 N GLU A 419 11.277 -3.609 0.335 1.00 0.00 N ATOM 425 CA GLU A 419 12.395 -4.515 0.098 1.00 0.00 C ATOM 426 C GLU A 419 13.549 -4.214 1.048 1.00 0.00 C ATOM 427 O GLU A 419 14.647 -4.771 0.838 1.00 0.00 O ATOM 428 CB GLU A 419 12.870 -4.404 -1.352 1.00 0.00 C ATOM 429 CG GLU A 419 12.087 -5.280 -2.316 1.00 0.00 C ATOM 430 CD GLU A 419 12.382 -6.756 -2.134 1.00 0.00 C ATOM 431 OE1 GLU A 419 12.873 -7.133 -1.050 1.00 0.00 O ATOM 432 OE2 GLU A 419 12.122 -7.534 -3.076 1.00 0.00 O ATOM 433 OXT GLU A 419 13.345 -3.425 1.995 1.00 0.00 O ATOM 0 H GLU A 419 11.547 -2.638 0.489 1.00 0.00 H new ATOM 0 HA GLU A 419 12.052 -5.533 0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 419 12.792 -3.365 -1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 419 13.925 -4.675 -1.402 1.00 0.00 H new ATOM 0 HG2 GLU A 419 11.020 -5.106 -2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 419 12.324 -4.989 -3.339 1.00 0.00 H new TER 440 GLU A 419 HETATM 441 ZN ZN A1420 4.410 1.509 -2.130 1.00 0.00 ZN