USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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 45:sc= 1.11 USER MOD Single : A 396 CYS SG : rot 180:sc= 0 USER MOD Single : A 399 LYS NZ :NH3+ -164:sc=-0.000541 (180deg=-0.0432) USER MOD Single : A 401 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= 0 X(o=0,f=0) 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= 0 X(o=0,f=0) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 391 -10.570 12.809 9.937 1.00 0.00 N ATOM 2 CA SER A 391 -10.388 11.340 10.062 1.00 0.00 C ATOM 3 C SER A 391 -9.108 10.881 9.368 1.00 0.00 C ATOM 4 O SER A 391 -9.111 10.587 8.172 1.00 0.00 O ATOM 5 CB SER A 391 -11.602 10.644 9.443 1.00 0.00 C ATOM 6 OG SER A 391 -11.703 10.928 8.058 1.00 0.00 O ATOM 0 HA SER A 391 -10.301 11.079 11.117 1.00 0.00 H new ATOM 0 HB2 SER A 391 -11.522 9.567 9.591 1.00 0.00 H new ATOM 0 HB3 SER A 391 -12.510 10.970 9.951 1.00 0.00 H new ATOM 0 HG SER A 391 -10.821 10.837 7.640 1.00 0.00 H new ATOM 14 N PRO A 392 -7.989 10.813 10.112 1.00 0.00 N ATOM 15 CA PRO A 392 -6.698 10.388 9.561 1.00 0.00 C ATOM 16 C PRO A 392 -6.803 9.082 8.773 1.00 0.00 C ATOM 17 O PRO A 392 -7.034 8.019 9.350 1.00 0.00 O ATOM 18 CB PRO A 392 -5.832 10.189 10.806 1.00 0.00 C ATOM 19 CG PRO A 392 -6.417 11.110 11.821 1.00 0.00 C ATOM 20 CD PRO A 392 -7.896 11.146 11.546 1.00 0.00 C ATOM 0 HA PRO A 392 -6.297 11.115 8.855 1.00 0.00 H new ATOM 0 HB2 PRO A 392 -5.860 9.154 11.147 1.00 0.00 H new ATOM 0 HB3 PRO A 392 -4.788 10.431 10.606 1.00 0.00 H new ATOM 0 HG2 PRO A 392 -6.217 10.754 12.832 1.00 0.00 H new ATOM 0 HG3 PRO A 392 -5.981 12.106 11.741 1.00 0.00 H new ATOM 0 HD2 PRO A 392 -8.436 10.426 12.161 1.00 0.00 H new ATOM 0 HD3 PRO A 392 -8.320 12.128 11.758 1.00 0.00 H new ATOM 28 N PRO A 393 -6.635 9.141 7.439 1.00 0.00 N ATOM 29 CA PRO A 393 -6.714 7.952 6.583 1.00 0.00 C ATOM 30 C PRO A 393 -5.565 6.981 6.834 1.00 0.00 C ATOM 31 O PRO A 393 -4.541 7.351 7.408 1.00 0.00 O ATOM 32 CB PRO A 393 -6.632 8.522 5.165 1.00 0.00 C ATOM 33 CG PRO A 393 -5.938 9.830 5.319 1.00 0.00 C ATOM 34 CD PRO A 393 -6.353 10.362 6.662 1.00 0.00 C ATOM 0 HA PRO A 393 -7.621 7.377 6.771 1.00 0.00 H new ATOM 0 HB2 PRO A 393 -6.078 7.856 4.503 1.00 0.00 H new ATOM 0 HB3 PRO A 393 -7.624 8.649 4.732 1.00 0.00 H new ATOM 0 HG2 PRO A 393 -4.856 9.707 5.265 1.00 0.00 H new ATOM 0 HG3 PRO A 393 -6.220 10.518 4.522 1.00 0.00 H new ATOM 0 HD2 PRO A 393 -5.563 10.957 7.120 1.00 0.00 H new ATOM 0 HD3 PRO A 393 -7.232 11.003 6.587 1.00 0.00 H new ATOM 42 N ASP A 394 -5.741 5.737 6.400 1.00 0.00 N ATOM 43 CA ASP A 394 -4.720 4.711 6.579 1.00 0.00 C ATOM 44 C ASP A 394 -4.419 3.986 5.268 1.00 0.00 C ATOM 45 O ASP A 394 -3.684 3.001 5.251 1.00 0.00 O ATOM 46 CB ASP A 394 -5.166 3.701 7.637 1.00 0.00 C ATOM 47 CG ASP A 394 -4.003 3.150 8.438 1.00 0.00 C ATOM 48 OD1 ASP A 394 -3.347 3.937 9.152 1.00 0.00 O ATOM 49 OD2 ASP A 394 -3.748 1.930 8.351 1.00 0.00 O ATOM 0 H ASP A 394 -6.582 5.415 5.921 1.00 0.00 H new ATOM 0 HA ASP A 394 -3.807 5.206 6.911 1.00 0.00 H new ATOM 0 HB2 ASP A 394 -5.876 4.177 8.313 1.00 0.00 H new ATOM 0 HB3 ASP A 394 -5.691 2.878 7.151 1.00 0.00 H new ATOM 54 N PHE A 395 -4.989 4.479 4.171 1.00 0.00 N ATOM 55 CA PHE A 395 -4.775 3.872 2.862 1.00 0.00 C ATOM 56 C PHE A 395 -3.594 4.524 2.149 1.00 0.00 C ATOM 57 O PHE A 395 -3.689 4.887 0.976 1.00 0.00 O ATOM 58 CB PHE A 395 -6.037 3.997 2.007 1.00 0.00 C ATOM 59 CG PHE A 395 -7.271 3.453 2.668 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.913 4.170 3.666 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.788 2.224 2.292 1.00 0.00 C ATOM 62 CE1 PHE A 395 -9.049 3.671 4.275 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.924 1.719 2.898 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.554 2.443 3.891 1.00 0.00 C ATOM 0 H PHE A 395 -5.601 5.295 4.163 1.00 0.00 H new ATOM 0 HA PHE A 395 -4.549 2.816 3.009 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.198 5.047 1.765 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.880 3.473 1.064 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.521 5.129 3.971 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.298 1.654 1.517 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.541 4.240 5.050 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.318 0.760 2.595 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.440 2.050 4.367 1.00 0.00 H new ATOM 74 N CYS A 396 -2.483 4.672 2.864 1.00 0.00 N ATOM 75 CA CYS A 396 -1.287 5.283 2.296 1.00 0.00 C ATOM 76 C CYS A 396 -0.058 4.415 2.538 1.00 0.00 C ATOM 77 O CYS A 396 0.180 3.953 3.655 1.00 0.00 O ATOM 78 CB CYS A 396 -1.068 6.674 2.895 1.00 0.00 C ATOM 79 SG CYS A 396 -1.872 8.008 1.977 1.00 0.00 S ATOM 0 H CYS A 396 -2.386 4.378 3.836 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.435 5.374 1.220 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.438 6.679 3.920 1.00 0.00 H new ATOM 0 HB3 CYS A 396 0.003 6.873 2.942 1.00 0.00 H new ATOM 0 HG CYS A 396 -1.631 9.144 2.562 1.00 0.00 H new ATOM 85 N CYS A 397 0.723 4.201 1.483 1.00 0.00 N ATOM 86 CA CYS A 397 1.933 3.392 1.574 1.00 0.00 C ATOM 87 C CYS A 397 3.098 4.227 2.109 1.00 0.00 C ATOM 88 O CYS A 397 3.537 5.174 1.458 1.00 0.00 O ATOM 89 CB CYS A 397 2.285 2.823 0.199 1.00 0.00 C ATOM 90 SG CYS A 397 3.758 1.775 0.179 1.00 0.00 S ATOM 0 H CYS A 397 0.538 4.578 0.553 1.00 0.00 H new ATOM 0 HA CYS A 397 1.750 2.569 2.265 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.438 2.245 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.433 3.650 -0.496 1.00 0.00 H new ATOM 95 N PRO A 398 3.611 3.900 3.310 1.00 0.00 N ATOM 96 CA PRO A 398 4.721 4.640 3.923 1.00 0.00 C ATOM 97 C PRO A 398 6.045 4.467 3.177 1.00 0.00 C ATOM 98 O PRO A 398 7.039 5.113 3.512 1.00 0.00 O ATOM 99 CB PRO A 398 4.832 4.040 5.333 1.00 0.00 C ATOM 100 CG PRO A 398 3.580 3.254 5.536 1.00 0.00 C ATOM 101 CD PRO A 398 3.149 2.803 4.172 1.00 0.00 C ATOM 0 HA PRO A 398 4.527 5.713 3.910 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.713 3.403 5.420 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.929 4.823 6.085 1.00 0.00 H new ATOM 0 HG2 PRO A 398 3.757 2.401 6.191 1.00 0.00 H new ATOM 0 HG3 PRO A 398 2.809 3.863 6.007 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.605 1.852 3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.069 2.668 4.112 1.00 0.00 H new ATOM 109 N LYS A 399 6.066 3.590 2.175 1.00 0.00 N ATOM 110 CA LYS A 399 7.283 3.342 1.408 1.00 0.00 C ATOM 111 C LYS A 399 7.394 4.275 0.203 1.00 0.00 C ATOM 112 O LYS A 399 8.462 4.828 -0.062 1.00 0.00 O ATOM 113 CB LYS A 399 7.333 1.880 0.951 1.00 0.00 C ATOM 114 CG LYS A 399 8.307 1.027 1.749 1.00 0.00 C ATOM 115 CD LYS A 399 8.056 1.136 3.247 1.00 0.00 C ATOM 116 CE LYS A 399 9.185 1.872 3.950 1.00 0.00 C ATOM 117 NZ LYS A 399 10.442 1.073 3.968 1.00 0.00 N ATOM 0 H LYS A 399 5.259 3.043 1.877 1.00 0.00 H new ATOM 0 HA LYS A 399 8.131 3.544 2.062 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.335 1.449 1.031 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.612 1.846 -0.102 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.216 -0.014 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 399 9.328 1.337 1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 399 7.115 1.658 3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 399 7.950 0.138 3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 399 9.366 2.823 3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 399 8.887 2.103 4.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.096 1.470 4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 10.223 0.087 4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 10.886 1.103 3.028 1.00 0.00 H new ATOM 131 N CYS A 400 6.296 4.447 -0.531 1.00 0.00 N ATOM 132 CA CYS A 400 6.300 5.314 -1.707 1.00 0.00 C ATOM 133 C CYS A 400 5.088 6.248 -1.729 1.00 0.00 C ATOM 134 O CYS A 400 4.818 6.901 -2.737 1.00 0.00 O ATOM 135 CB CYS A 400 6.333 4.475 -2.985 1.00 0.00 C ATOM 136 SG CYS A 400 4.873 3.436 -3.224 1.00 0.00 S ATOM 0 H CYS A 400 5.400 4.002 -0.334 1.00 0.00 H new ATOM 0 HA CYS A 400 7.197 5.931 -1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.436 5.141 -3.842 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.219 3.840 -2.967 1.00 0.00 H new ATOM 141 N GLN A 401 4.364 6.310 -0.615 1.00 0.00 N ATOM 142 CA GLN A 401 3.188 7.169 -0.507 1.00 0.00 C ATOM 143 C GLN A 401 2.074 6.726 -1.456 1.00 0.00 C ATOM 144 O GLN A 401 1.121 7.468 -1.692 1.00 0.00 O ATOM 145 CB GLN A 401 3.564 8.625 -0.790 1.00 0.00 C ATOM 146 CG GLN A 401 3.845 9.435 0.466 1.00 0.00 C ATOM 147 CD GLN A 401 5.324 9.693 0.675 1.00 0.00 C ATOM 148 OE1 GLN A 401 5.832 10.766 0.348 1.00 0.00 O ATOM 149 NE2 GLN A 401 6.026 8.708 1.222 1.00 0.00 N ATOM 0 H GLN A 401 4.572 5.774 0.228 1.00 0.00 H new ATOM 0 HA GLN A 401 2.814 7.084 0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 401 4.445 8.646 -1.431 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.755 9.099 -1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 401 3.319 10.388 0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 401 3.446 8.906 1.332 1.00 0.00 H new ATOM 0 HE21 GLN A 401 5.565 7.835 1.478 1.00 0.00 H new ATOM 0 HE22 GLN A 401 7.026 8.824 1.386 1.00 0.00 H new ATOM 158 N TYR A 402 2.193 5.517 -1.997 1.00 0.00 N ATOM 159 CA TYR A 402 1.185 4.991 -2.911 1.00 0.00 C ATOM 160 C TYR A 402 -0.170 4.884 -2.215 1.00 0.00 C ATOM 161 O TYR A 402 -0.244 4.646 -1.011 1.00 0.00 O ATOM 162 CB TYR A 402 1.618 3.621 -3.448 1.00 0.00 C ATOM 163 CG TYR A 402 0.512 2.851 -4.137 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.267 3.010 -5.495 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.287 1.963 -3.426 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.742 2.307 -6.125 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.297 1.257 -4.049 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.521 1.432 -5.398 1.00 0.00 C ATOM 169 OH TYR A 402 -2.527 0.731 -6.024 1.00 0.00 O ATOM 0 H TYR A 402 2.974 4.886 -1.819 1.00 0.00 H new ATOM 0 HA TYR A 402 1.087 5.681 -3.749 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.441 3.761 -4.149 1.00 0.00 H new ATOM 0 HB3 TYR A 402 2.002 3.023 -2.621 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.875 3.694 -6.068 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.115 1.823 -2.369 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -0.920 2.442 -7.182 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.909 0.571 -3.482 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.981 0.157 -5.372 1.00 0.00 H new ATOM 179 N GLN A 403 -1.241 5.061 -2.984 1.00 0.00 N ATOM 180 CA GLN A 403 -2.593 4.983 -2.444 1.00 0.00 C ATOM 181 C GLN A 403 -3.322 3.754 -2.977 1.00 0.00 C ATOM 182 O GLN A 403 -3.104 3.335 -4.115 1.00 0.00 O ATOM 183 CB GLN A 403 -3.378 6.249 -2.794 1.00 0.00 C ATOM 184 CG GLN A 403 -4.624 6.447 -1.946 1.00 0.00 C ATOM 185 CD GLN A 403 -5.430 7.658 -2.371 1.00 0.00 C ATOM 186 OE1 GLN A 403 -5.396 8.701 -1.717 1.00 0.00 O ATOM 187 NE2 GLN A 403 -6.161 7.527 -3.471 1.00 0.00 N ATOM 0 H GLN A 403 -1.198 5.259 -3.984 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.520 4.897 -1.360 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.727 7.115 -2.675 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -3.666 6.209 -3.844 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -5.250 5.557 -2.012 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -4.334 6.556 -0.901 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -6.160 6.644 -3.982 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -6.724 8.309 -3.805 1.00 0.00 H new ATOM 196 N ALA A 404 -4.190 3.179 -2.150 1.00 0.00 N ATOM 197 CA ALA A 404 -4.950 1.998 -2.540 1.00 0.00 C ATOM 198 C ALA A 404 -6.452 2.240 -2.408 1.00 0.00 C ATOM 199 O ALA A 404 -6.895 2.974 -1.525 1.00 0.00 O ATOM 200 CB ALA A 404 -4.532 0.802 -1.702 1.00 0.00 C ATOM 0 H ALA A 404 -4.384 3.512 -1.206 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.734 1.788 -3.588 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.108 -0.073 -2.004 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.470 0.607 -1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.718 1.013 -0.649 1.00 0.00 H new ATOM 206 N PRO A 405 -7.259 1.616 -3.285 1.00 0.00 N ATOM 207 CA PRO A 405 -8.719 1.764 -3.256 1.00 0.00 C ATOM 208 C PRO A 405 -9.342 1.121 -2.021 1.00 0.00 C ATOM 209 O PRO A 405 -10.508 1.361 -1.706 1.00 0.00 O ATOM 210 CB PRO A 405 -9.177 1.038 -4.524 1.00 0.00 C ATOM 211 CG PRO A 405 -8.090 0.063 -4.818 1.00 0.00 C ATOM 212 CD PRO A 405 -6.814 0.717 -4.366 1.00 0.00 C ATOM 0 HA PRO A 405 -9.021 2.811 -3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.130 0.533 -4.368 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.317 1.735 -5.350 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.255 -0.876 -4.290 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.053 -0.171 -5.882 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.091 -0.016 -4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.335 1.268 -5.176 1.00 0.00 H new ATOM 220 N ASP A 406 -8.557 0.306 -1.323 1.00 0.00 N ATOM 221 CA ASP A 406 -9.024 -0.369 -0.121 1.00 0.00 C ATOM 222 C ASP A 406 -7.854 -0.648 0.811 1.00 0.00 C ATOM 223 O ASP A 406 -6.702 -0.380 0.469 1.00 0.00 O ATOM 224 CB ASP A 406 -9.735 -1.675 -0.485 1.00 0.00 C ATOM 225 CG ASP A 406 -11.063 -1.829 0.230 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.132 -1.496 1.432 1.00 0.00 O ATOM 227 OD2 ASP A 406 -12.033 -2.283 -0.411 1.00 0.00 O ATOM 0 H ASP A 406 -7.590 0.098 -1.572 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.734 0.281 0.391 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.899 -1.708 -1.562 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.091 -2.518 -0.235 1.00 0.00 H new ATOM 232 N MET A 407 -8.146 -1.182 1.988 1.00 0.00 N ATOM 233 CA MET A 407 -7.104 -1.484 2.957 1.00 0.00 C ATOM 234 C MET A 407 -6.387 -2.783 2.600 1.00 0.00 C ATOM 235 O MET A 407 -5.204 -2.952 2.897 1.00 0.00 O ATOM 236 CB MET A 407 -7.693 -1.581 4.365 1.00 0.00 C ATOM 237 CG MET A 407 -7.888 -0.231 5.035 1.00 0.00 C ATOM 238 SD MET A 407 -7.678 -0.307 6.825 1.00 0.00 S ATOM 239 CE MET A 407 -9.134 0.580 7.374 1.00 0.00 C ATOM 0 H MET A 407 -9.091 -1.414 2.294 1.00 0.00 H new ATOM 0 HA MET A 407 -6.378 -0.671 2.933 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.653 -2.094 4.314 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.037 -2.193 4.983 1.00 0.00 H new ATOM 0 HG2 MET A 407 -7.176 0.483 4.620 1.00 0.00 H new ATOM 0 HG3 MET A 407 -8.886 0.143 4.806 1.00 0.00 H new ATOM 0 HE1 MET A 407 -9.148 0.618 8.463 1.00 0.00 H new ATOM 0 HE2 MET A 407 -9.114 1.594 6.975 1.00 0.00 H new ATOM 0 HE3 MET A 407 -10.028 0.068 7.018 1.00 0.00 H new ATOM 249 N ASP A 408 -7.108 -3.696 1.957 1.00 0.00 N ATOM 250 CA ASP A 408 -6.535 -4.976 1.558 1.00 0.00 C ATOM 251 C ASP A 408 -5.508 -4.784 0.447 1.00 0.00 C ATOM 252 O ASP A 408 -4.373 -5.246 0.552 1.00 0.00 O ATOM 253 CB ASP A 408 -7.635 -5.932 1.096 1.00 0.00 C ATOM 254 CG ASP A 408 -8.160 -6.799 2.224 1.00 0.00 C ATOM 255 OD1 ASP A 408 -8.854 -6.261 3.112 1.00 0.00 O ATOM 256 OD2 ASP A 408 -7.877 -8.015 2.219 1.00 0.00 O ATOM 0 H ASP A 408 -8.088 -3.573 1.702 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.033 -5.409 2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.457 -5.357 0.671 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.248 -6.570 0.301 1.00 0.00 H new ATOM 261 N THR A 409 -5.914 -4.095 -0.615 1.00 0.00 N ATOM 262 CA THR A 409 -5.025 -3.839 -1.742 1.00 0.00 C ATOM 263 C THR A 409 -3.788 -3.074 -1.286 1.00 0.00 C ATOM 264 O THR A 409 -2.683 -3.308 -1.775 1.00 0.00 O ATOM 265 CB THR A 409 -5.756 -3.051 -2.829 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.975 -3.685 -3.174 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.948 -2.888 -4.098 1.00 0.00 C ATOM 0 H THR A 409 -6.851 -3.705 -0.718 1.00 0.00 H new ATOM 0 HA THR A 409 -4.710 -4.798 -2.153 1.00 0.00 H new ATOM 0 HB THR A 409 -5.931 -2.064 -2.401 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.429 -3.165 -3.870 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.526 -2.320 -4.827 1.00 0.00 H new ATOM 0 HG22 THR A 409 -4.023 -2.357 -3.875 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.712 -3.870 -4.508 1.00 0.00 H new ATOM 275 N LEU A 410 -3.982 -2.162 -0.339 1.00 0.00 N ATOM 276 CA LEU A 410 -2.882 -1.368 0.191 1.00 0.00 C ATOM 277 C LEU A 410 -1.876 -2.261 0.909 1.00 0.00 C ATOM 278 O LEU A 410 -0.669 -2.146 0.699 1.00 0.00 O ATOM 279 CB LEU A 410 -3.411 -0.295 1.151 1.00 0.00 C ATOM 280 CG LEU A 410 -2.336 0.497 1.903 1.00 0.00 C ATOM 281 CD1 LEU A 410 -2.075 1.828 1.214 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.745 0.716 3.353 1.00 0.00 C ATOM 0 H LEU A 410 -4.890 -1.955 0.076 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.381 -0.877 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.025 0.405 0.585 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.064 -0.774 1.881 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.413 -0.083 1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.309 2.377 1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.734 1.649 0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.995 2.413 1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -1.968 1.280 3.869 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.681 1.273 3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -2.879 -0.248 3.843 1.00 0.00 H new ATOM 294 N GLN A 411 -2.382 -3.154 1.756 1.00 0.00 N ATOM 295 CA GLN A 411 -1.525 -4.068 2.502 1.00 0.00 C ATOM 296 C GLN A 411 -0.730 -4.956 1.554 1.00 0.00 C ATOM 297 O GLN A 411 0.446 -5.236 1.787 1.00 0.00 O ATOM 298 CB GLN A 411 -2.363 -4.930 3.449 1.00 0.00 C ATOM 299 CG GLN A 411 -2.515 -4.333 4.840 1.00 0.00 C ATOM 300 CD GLN A 411 -1.835 -5.165 5.911 1.00 0.00 C ATOM 301 OE1 GLN A 411 -0.612 -5.143 6.046 1.00 0.00 O ATOM 302 NE2 GLN A 411 -2.628 -5.904 6.678 1.00 0.00 N ATOM 0 H GLN A 411 -3.379 -3.263 1.942 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.825 -3.475 3.090 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.352 -5.076 3.015 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -1.904 -5.915 3.533 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.096 -3.327 4.847 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -3.575 -4.239 5.077 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -3.637 -5.891 6.530 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -2.228 -6.485 7.415 1.00 0.00 H new ATOM 311 N ILE A 412 -1.376 -5.389 0.480 1.00 0.00 N ATOM 312 CA ILE A 412 -0.725 -6.237 -0.507 1.00 0.00 C ATOM 313 C ILE A 412 0.352 -5.456 -1.252 1.00 0.00 C ATOM 314 O ILE A 412 1.377 -6.010 -1.648 1.00 0.00 O ATOM 315 CB ILE A 412 -1.739 -6.803 -1.522 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.859 -7.547 -0.793 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.045 -7.724 -2.515 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.138 -7.653 -1.595 1.00 0.00 C ATOM 0 H ILE A 412 -2.349 -5.167 0.271 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.269 -7.070 0.029 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.176 -5.972 -2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.514 -8.550 -0.541 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.071 -7.037 0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.777 -8.113 -3.223 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.279 -7.167 -3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.581 -8.553 -1.980 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.887 -8.192 -1.016 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.507 -6.654 -1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.942 -8.189 -2.523 1.00 0.00 H new ATOM 330 N HIS A 413 0.112 -4.162 -1.431 1.00 0.00 N ATOM 331 CA HIS A 413 1.058 -3.294 -2.120 1.00 0.00 C ATOM 332 C HIS A 413 2.339 -3.138 -1.304 1.00 0.00 C ATOM 333 O HIS A 413 3.441 -3.257 -1.837 1.00 0.00 O ATOM 334 CB HIS A 413 0.425 -1.922 -2.377 1.00 0.00 C ATOM 335 CG HIS A 413 1.379 -0.907 -2.929 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.680 -0.781 -4.267 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.107 0.045 -2.290 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.561 0.220 -4.397 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.851 0.755 -3.227 1.00 0.00 N ATOM 0 H HIS A 413 -0.732 -3.690 -1.107 1.00 0.00 H new ATOM 0 HA HIS A 413 1.312 -3.751 -3.076 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.406 -2.041 -3.072 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.008 -1.544 -1.443 1.00 0.00 H new ATOM 0 HD1 HIS A 413 1.300 -1.349 -5.024 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.108 0.223 -1.225 1.00 0.00 H new ATOM 0 HE1 HIS A 413 2.979 0.546 -5.338 1.00 0.00 H new ATOM 347 N VAL A 414 2.185 -2.868 -0.011 1.00 0.00 N ATOM 348 CA VAL A 414 3.331 -2.692 0.875 1.00 0.00 C ATOM 349 C VAL A 414 4.071 -4.005 1.095 1.00 0.00 C ATOM 350 O VAL A 414 5.298 -4.036 1.174 1.00 0.00 O ATOM 351 CB VAL A 414 2.912 -2.130 2.244 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.595 -0.647 2.143 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.726 -2.901 2.807 1.00 0.00 C ATOM 0 H VAL A 414 1.279 -2.766 0.446 1.00 0.00 H new ATOM 0 HA VAL A 414 3.992 -1.979 0.381 1.00 0.00 H new ATOM 0 HB VAL A 414 3.749 -2.252 2.931 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.301 -0.270 3.123 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.478 -0.109 1.797 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.779 -0.497 1.437 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.448 -2.485 3.775 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.882 -2.821 2.122 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.998 -3.950 2.927 1.00 0.00 H new ATOM 363 N MET A 415 3.313 -5.087 1.204 1.00 0.00 N ATOM 364 CA MET A 415 3.887 -6.410 1.429 1.00 0.00 C ATOM 365 C MET A 415 4.958 -6.740 0.391 1.00 0.00 C ATOM 366 O MET A 415 5.853 -7.546 0.649 1.00 0.00 O ATOM 367 CB MET A 415 2.788 -7.474 1.397 1.00 0.00 C ATOM 368 CG MET A 415 2.152 -7.732 2.752 1.00 0.00 C ATOM 369 SD MET A 415 0.418 -8.211 2.626 1.00 0.00 S ATOM 370 CE MET A 415 0.416 -9.730 3.575 1.00 0.00 C ATOM 0 H MET A 415 2.295 -5.076 1.140 1.00 0.00 H new ATOM 0 HA MET A 415 4.359 -6.404 2.412 1.00 0.00 H new ATOM 0 HB2 MET A 415 2.014 -7.164 0.695 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.207 -8.406 1.018 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.706 -8.518 3.265 1.00 0.00 H new ATOM 0 HG3 MET A 415 2.233 -6.834 3.364 1.00 0.00 H new ATOM 0 HE1 MET A 415 -0.590 -10.149 3.590 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.100 -10.445 3.118 1.00 0.00 H new ATOM 0 HE3 MET A 415 0.737 -9.522 4.596 1.00 0.00 H new ATOM 380 N GLU A 416 4.866 -6.120 -0.782 1.00 0.00 N ATOM 381 CA GLU A 416 5.835 -6.364 -1.846 1.00 0.00 C ATOM 382 C GLU A 416 6.564 -5.083 -2.248 1.00 0.00 C ATOM 383 O GLU A 416 7.700 -5.130 -2.718 1.00 0.00 O ATOM 384 CB GLU A 416 5.139 -6.971 -3.066 1.00 0.00 C ATOM 385 CG GLU A 416 6.035 -7.887 -3.885 1.00 0.00 C ATOM 386 CD GLU A 416 5.856 -7.695 -5.378 1.00 0.00 C ATOM 387 OE1 GLU A 416 5.515 -6.568 -5.796 1.00 0.00 O ATOM 388 OE2 GLU A 416 6.054 -8.672 -6.130 1.00 0.00 O ATOM 0 H GLU A 416 4.135 -5.449 -1.019 1.00 0.00 H new ATOM 0 HA GLU A 416 6.575 -7.067 -1.463 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.266 -7.533 -2.734 1.00 0.00 H new ATOM 0 HB3 GLU A 416 4.776 -6.166 -3.705 1.00 0.00 H new ATOM 0 HG2 GLU A 416 7.076 -7.702 -3.621 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.820 -8.924 -3.627 1.00 0.00 H new ATOM 395 N CYS A 417 5.911 -3.941 -2.059 1.00 0.00 N ATOM 396 CA CYS A 417 6.512 -2.657 -2.405 1.00 0.00 C ATOM 397 C CYS A 417 7.802 -2.435 -1.626 1.00 0.00 C ATOM 398 O CYS A 417 8.681 -1.690 -2.060 1.00 0.00 O ATOM 399 CB CYS A 417 5.532 -1.514 -2.130 1.00 0.00 C ATOM 400 SG CYS A 417 6.206 0.132 -2.465 1.00 0.00 S ATOM 0 H CYS A 417 4.970 -3.878 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 417 6.747 -2.672 -3.469 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.639 -1.660 -2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.218 -1.561 -1.087 1.00 0.00 H new ATOM 405 N ILE A 418 7.910 -3.081 -0.472 1.00 0.00 N ATOM 406 CA ILE A 418 9.092 -2.948 0.363 1.00 0.00 C ATOM 407 C ILE A 418 10.194 -3.900 -0.087 1.00 0.00 C ATOM 408 O ILE A 418 9.945 -5.079 -0.339 1.00 0.00 O ATOM 409 CB ILE A 418 8.773 -3.219 1.846 1.00 0.00 C ATOM 410 CG1 ILE A 418 7.477 -2.516 2.261 1.00 0.00 C ATOM 411 CG2 ILE A 418 9.926 -2.758 2.714 1.00 0.00 C ATOM 412 CD1 ILE A 418 6.725 -3.238 3.359 1.00 0.00 C ATOM 0 H ILE A 418 7.193 -3.701 -0.095 1.00 0.00 H new ATOM 0 HA ILE A 418 9.435 -1.919 0.256 1.00 0.00 H new ATOM 0 HB ILE A 418 8.634 -4.292 1.981 1.00 0.00 H new ATOM 0 HG12 ILE A 418 7.712 -1.506 2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 418 6.829 -2.421 1.390 1.00 0.00 H new ATOM 0 HG21 ILE A 418 9.694 -2.953 3.761 1.00 0.00 H new ATOM 0 HG22 ILE A 418 10.830 -3.300 2.436 1.00 0.00 H new ATOM 0 HG23 ILE A 418 10.085 -1.689 2.570 1.00 0.00 H new ATOM 0 HD11 ILE A 418 5.818 -2.685 3.603 1.00 0.00 H new ATOM 0 HD12 ILE A 418 6.459 -4.239 3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 418 7.356 -3.310 4.245 1.00 0.00 H new ATOM 424 N GLU A 419 11.413 -3.380 -0.188 1.00 0.00 N ATOM 425 CA GLU A 419 12.554 -4.184 -0.609 1.00 0.00 C ATOM 426 C GLU A 419 13.282 -4.771 0.596 1.00 0.00 C ATOM 427 O GLU A 419 13.504 -4.026 1.573 1.00 0.00 O ATOM 428 CB GLU A 419 13.521 -3.338 -1.441 1.00 0.00 C ATOM 429 CG GLU A 419 12.873 -2.688 -2.652 1.00 0.00 C ATOM 430 CD GLU A 419 13.754 -2.743 -3.884 1.00 0.00 C ATOM 431 OE1 GLU A 419 14.503 -3.731 -4.036 1.00 0.00 O ATOM 432 OE2 GLU A 419 13.695 -1.797 -4.699 1.00 0.00 O ATOM 433 OXT GLU A 419 13.624 -5.972 0.553 1.00 0.00 O ATOM 0 H GLU A 419 11.636 -2.406 0.016 1.00 0.00 H new ATOM 0 HA GLU A 419 12.181 -5.006 -1.220 1.00 0.00 H new ATOM 0 HB2 GLU A 419 13.949 -2.561 -0.807 1.00 0.00 H new ATOM 0 HB3 GLU A 419 14.346 -3.967 -1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 419 11.927 -3.186 -2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 419 12.642 -1.648 -2.421 1.00 0.00 H new TER 440 GLU A 419 HETATM 441 ZN ZN A1420 4.377 1.454 -2.064 1.00 0.00 ZN