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 22:sc= 0.396 USER MOD Single : A 396 CYS SG : rot 37:sc= 0.0052 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.23 K(o=-0.23,f=-1.1) 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= -0.0319 X(o=-0.032,f=-0.37) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 391 -11.024 12.645 9.911 1.00 0.00 N ATOM 2 CA SER A 391 -10.866 11.311 9.274 1.00 0.00 C ATOM 3 C SER A 391 -9.758 11.327 8.225 1.00 0.00 C ATOM 4 O SER A 391 -10.027 11.426 7.027 1.00 0.00 O ATOM 5 CB SER A 391 -12.198 10.919 8.631 1.00 0.00 C ATOM 6 OG SER A 391 -13.288 11.235 9.479 1.00 0.00 O ATOM 0 HA SER A 391 -10.586 10.582 10.034 1.00 0.00 H new ATOM 0 HB2 SER A 391 -12.312 11.438 7.679 1.00 0.00 H new ATOM 0 HB3 SER A 391 -12.200 9.851 8.414 1.00 0.00 H new ATOM 0 HG SER A 391 -13.017 11.929 10.115 1.00 0.00 H new ATOM 14 N PRO A 392 -8.490 11.228 8.663 1.00 0.00 N ATOM 15 CA PRO A 392 -7.339 11.231 7.753 1.00 0.00 C ATOM 16 C PRO A 392 -7.251 9.953 6.924 1.00 0.00 C ATOM 17 O PRO A 392 -7.735 8.899 7.339 1.00 0.00 O ATOM 18 CB PRO A 392 -6.140 11.339 8.698 1.00 0.00 C ATOM 19 CG PRO A 392 -6.620 10.761 9.985 1.00 0.00 C ATOM 20 CD PRO A 392 -8.080 11.105 10.074 1.00 0.00 C ATOM 0 HA PRO A 392 -7.399 12.039 7.024 1.00 0.00 H new ATOM 0 HB2 PRO A 392 -5.281 10.789 8.313 1.00 0.00 H new ATOM 0 HB3 PRO A 392 -5.826 12.375 8.822 1.00 0.00 H new ATOM 0 HG2 PRO A 392 -6.471 9.681 10.007 1.00 0.00 H new ATOM 0 HG3 PRO A 392 -6.069 11.176 10.829 1.00 0.00 H new ATOM 0 HD2 PRO A 392 -8.645 10.329 10.590 1.00 0.00 H new ATOM 0 HD3 PRO A 392 -8.241 12.034 10.621 1.00 0.00 H new ATOM 28 N PRO A 393 -6.629 10.028 5.734 1.00 0.00 N ATOM 29 CA PRO A 393 -6.480 8.870 4.848 1.00 0.00 C ATOM 30 C PRO A 393 -5.484 7.850 5.388 1.00 0.00 C ATOM 31 O PRO A 393 -4.322 8.174 5.640 1.00 0.00 O ATOM 32 CB PRO A 393 -5.962 9.485 3.546 1.00 0.00 C ATOM 33 CG PRO A 393 -5.266 10.732 3.968 1.00 0.00 C ATOM 34 CD PRO A 393 -6.023 11.246 5.162 1.00 0.00 C ATOM 0 HA PRO A 393 -7.415 8.321 4.735 1.00 0.00 H new ATOM 0 HB2 PRO A 393 -5.282 8.807 3.031 1.00 0.00 H new ATOM 0 HB3 PRO A 393 -6.779 9.701 2.857 1.00 0.00 H new ATOM 0 HG2 PRO A 393 -4.225 10.531 4.223 1.00 0.00 H new ATOM 0 HG3 PRO A 393 -5.261 11.467 3.163 1.00 0.00 H new ATOM 0 HD2 PRO A 393 -5.362 11.739 5.875 1.00 0.00 H new ATOM 0 HD3 PRO A 393 -6.781 11.975 4.874 1.00 0.00 H new ATOM 42 N ASP A 394 -5.944 6.616 5.567 1.00 0.00 N ATOM 43 CA ASP A 394 -5.094 5.547 6.079 1.00 0.00 C ATOM 44 C ASP A 394 -4.639 4.610 4.960 1.00 0.00 C ATOM 45 O ASP A 394 -3.919 3.644 5.207 1.00 0.00 O ATOM 46 CB ASP A 394 -5.835 4.751 7.154 1.00 0.00 C ATOM 47 CG ASP A 394 -5.783 5.423 8.511 1.00 0.00 C ATOM 48 OD1 ASP A 394 -4.666 5.722 8.984 1.00 0.00 O ATOM 49 OD2 ASP A 394 -6.859 5.651 9.103 1.00 0.00 O ATOM 0 H ASP A 394 -6.902 6.331 5.365 1.00 0.00 H new ATOM 0 HA ASP A 394 -4.208 6.008 6.516 1.00 0.00 H new ATOM 0 HB2 ASP A 394 -6.875 4.623 6.855 1.00 0.00 H new ATOM 0 HB3 ASP A 394 -5.400 3.754 7.229 1.00 0.00 H new ATOM 54 N PHE A 395 -5.062 4.897 3.731 1.00 0.00 N ATOM 55 CA PHE A 395 -4.691 4.074 2.587 1.00 0.00 C ATOM 56 C PHE A 395 -3.469 4.649 1.879 1.00 0.00 C ATOM 57 O PHE A 395 -3.434 4.740 0.652 1.00 0.00 O ATOM 58 CB PHE A 395 -5.863 3.970 1.608 1.00 0.00 C ATOM 59 CG PHE A 395 -7.179 3.683 2.273 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.530 2.386 2.615 1.00 0.00 C ATOM 61 CD2 PHE A 395 -8.065 4.710 2.558 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.740 2.119 3.227 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.277 4.449 3.171 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.614 3.152 3.506 1.00 0.00 C ATOM 0 H PHE A 395 -5.660 5.691 3.504 1.00 0.00 H new ATOM 0 HA PHE A 395 -4.441 3.077 2.951 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -5.943 4.903 1.050 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.652 3.183 0.884 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.850 1.575 2.401 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.806 5.726 2.298 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.002 1.104 3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.959 5.258 3.387 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.560 2.946 3.985 1.00 0.00 H new ATOM 74 N CYS A 396 -2.466 5.038 2.661 1.00 0.00 N ATOM 75 CA CYS A 396 -1.243 5.608 2.109 1.00 0.00 C ATOM 76 C CYS A 396 -0.038 4.726 2.420 1.00 0.00 C ATOM 77 O CYS A 396 0.280 4.477 3.582 1.00 0.00 O ATOM 78 CB CYS A 396 -1.015 7.014 2.666 1.00 0.00 C ATOM 79 SG CYS A 396 -1.022 7.103 4.471 1.00 0.00 S ATOM 0 H CYS A 396 -2.477 4.969 3.679 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.358 5.665 1.027 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -0.060 7.388 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -1.788 7.677 2.277 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.456 6.040 4.960 1.00 0.00 H new ATOM 85 N CYS A 397 0.631 4.259 1.370 1.00 0.00 N ATOM 86 CA CYS A 397 1.805 3.408 1.526 1.00 0.00 C ATOM 87 C CYS A 397 2.963 4.199 2.139 1.00 0.00 C ATOM 88 O CYS A 397 3.299 5.284 1.664 1.00 0.00 O ATOM 89 CB CYS A 397 2.213 2.829 0.169 1.00 0.00 C ATOM 90 SG CYS A 397 3.640 1.723 0.223 1.00 0.00 S ATOM 0 H CYS A 397 0.379 4.456 0.401 1.00 0.00 H new ATOM 0 HA CYS A 397 1.557 2.588 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.365 2.287 -0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.433 3.652 -0.511 1.00 0.00 H new ATOM 95 N PRO A 398 3.581 3.675 3.215 1.00 0.00 N ATOM 96 CA PRO A 398 4.691 4.349 3.897 1.00 0.00 C ATOM 97 C PRO A 398 6.043 4.129 3.221 1.00 0.00 C ATOM 98 O PRO A 398 7.086 4.452 3.791 1.00 0.00 O ATOM 99 CB PRO A 398 4.678 3.697 5.276 1.00 0.00 C ATOM 100 CG PRO A 398 4.194 2.311 5.029 1.00 0.00 C ATOM 101 CD PRO A 398 3.239 2.393 3.865 1.00 0.00 C ATOM 0 HA PRO A 398 4.565 5.432 3.901 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.672 3.696 5.724 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.020 4.231 5.961 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.026 1.644 4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.696 1.911 5.912 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.367 1.552 3.183 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.201 2.378 4.198 1.00 0.00 H new ATOM 109 N LYS A 399 6.029 3.583 2.009 1.00 0.00 N ATOM 110 CA LYS A 399 7.265 3.332 1.274 1.00 0.00 C ATOM 111 C LYS A 399 7.375 4.250 0.060 1.00 0.00 C ATOM 112 O LYS A 399 8.462 4.722 -0.275 1.00 0.00 O ATOM 113 CB LYS A 399 7.341 1.865 0.840 1.00 0.00 C ATOM 114 CG LYS A 399 8.312 1.037 1.665 1.00 0.00 C ATOM 115 CD LYS A 399 9.745 1.505 1.474 1.00 0.00 C ATOM 116 CE LYS A 399 10.710 0.715 2.342 1.00 0.00 C ATOM 117 NZ LYS A 399 12.012 1.416 2.508 1.00 0.00 N ATOM 0 H LYS A 399 5.180 3.307 1.516 1.00 0.00 H new ATOM 0 HA LYS A 399 8.102 3.545 1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.348 1.422 0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.637 1.820 -0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.044 1.104 2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.230 -0.012 1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.027 1.399 0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.818 2.565 1.718 1.00 0.00 H new ATOM 0 HE2 LYS A 399 10.262 0.546 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 399 10.880 -0.265 1.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 12.641 0.843 3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 12.453 1.555 1.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 11.854 2.340 2.957 1.00 0.00 H new ATOM 131 N CYS A 400 6.246 4.498 -0.599 1.00 0.00 N ATOM 132 CA CYS A 400 6.227 5.361 -1.778 1.00 0.00 C ATOM 133 C CYS A 400 5.010 6.289 -1.778 1.00 0.00 C ATOM 134 O CYS A 400 4.727 6.946 -2.779 1.00 0.00 O ATOM 135 CB CYS A 400 6.233 4.515 -3.052 1.00 0.00 C ATOM 136 SG CYS A 400 4.859 3.346 -3.168 1.00 0.00 S ATOM 0 H CYS A 400 5.337 4.116 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 400 7.124 5.980 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.205 5.179 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.171 3.963 -3.104 1.00 0.00 H new ATOM 141 N GLN A 401 4.296 6.342 -0.656 1.00 0.00 N ATOM 142 CA GLN A 401 3.116 7.195 -0.541 1.00 0.00 C ATOM 143 C GLN A 401 2.030 6.782 -1.533 1.00 0.00 C ATOM 144 O GLN A 401 1.113 7.553 -1.817 1.00 0.00 O ATOM 145 CB GLN A 401 3.496 8.660 -0.768 1.00 0.00 C ATOM 146 CG GLN A 401 4.514 9.187 0.230 1.00 0.00 C ATOM 147 CD GLN A 401 3.871 9.695 1.506 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.249 10.758 1.521 1.00 0.00 O ATOM 149 NE2 GLN A 401 4.018 8.937 2.586 1.00 0.00 N ATOM 0 H GLN A 401 4.513 5.806 0.184 1.00 0.00 H new ATOM 0 HA GLN A 401 2.719 7.077 0.467 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.897 8.771 -1.776 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.596 9.273 -0.714 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.221 8.395 0.475 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.085 9.993 -0.231 1.00 0.00 H new ATOM 0 HE21 GLN A 401 4.541 8.063 2.529 1.00 0.00 H new ATOM 0 HE22 GLN A 401 3.607 9.228 3.473 1.00 0.00 H new ATOM 158 N TYR A 402 2.136 5.564 -2.057 1.00 0.00 N ATOM 159 CA TYR A 402 1.159 5.055 -3.014 1.00 0.00 C ATOM 160 C TYR A 402 -0.244 5.058 -2.410 1.00 0.00 C ATOM 161 O TYR A 402 -0.422 4.776 -1.225 1.00 0.00 O ATOM 162 CB TYR A 402 1.545 3.639 -3.458 1.00 0.00 C ATOM 163 CG TYR A 402 0.439 2.892 -4.174 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.118 3.184 -5.494 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.281 1.894 -3.530 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.891 2.505 -6.151 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.291 1.210 -4.178 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.592 1.519 -5.489 1.00 0.00 C ATOM 169 OH TYR A 402 -2.598 0.840 -6.138 1.00 0.00 O ATOM 0 H TYR A 402 2.888 4.912 -1.835 1.00 0.00 H new ATOM 0 HA TYR A 402 1.156 5.710 -3.885 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.412 3.700 -4.115 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.848 3.065 -2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.666 3.955 -6.016 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.047 1.649 -2.505 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.129 2.745 -7.177 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.842 0.438 -3.662 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.990 0.178 -5.531 1.00 0.00 H new ATOM 179 N GLN A 403 -1.236 5.376 -3.235 1.00 0.00 N ATOM 180 CA GLN A 403 -2.623 5.413 -2.786 1.00 0.00 C ATOM 181 C GLN A 403 -3.299 4.063 -3.003 1.00 0.00 C ATOM 182 O GLN A 403 -2.992 3.351 -3.960 1.00 0.00 O ATOM 183 CB GLN A 403 -3.392 6.510 -3.525 1.00 0.00 C ATOM 184 CG GLN A 403 -4.379 7.260 -2.645 1.00 0.00 C ATOM 185 CD GLN A 403 -5.774 7.307 -3.239 1.00 0.00 C ATOM 186 OE1 GLN A 403 -6.195 6.386 -3.937 1.00 0.00 O ATOM 187 NE2 GLN A 403 -6.498 8.385 -2.963 1.00 0.00 N ATOM 0 H GLN A 403 -1.105 5.612 -4.219 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.629 5.634 -1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.680 7.221 -3.946 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -3.930 6.064 -4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -4.421 6.783 -1.666 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -4.020 8.277 -2.489 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -6.108 9.125 -2.379 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -7.444 8.473 -3.335 1.00 0.00 H new ATOM 196 N ALA A 404 -4.219 3.715 -2.109 1.00 0.00 N ATOM 197 CA ALA A 404 -4.934 2.447 -2.204 1.00 0.00 C ATOM 198 C ALA A 404 -6.442 2.652 -2.080 1.00 0.00 C ATOM 199 O ALA A 404 -6.901 3.472 -1.285 1.00 0.00 O ATOM 200 CB ALA A 404 -4.443 1.488 -1.135 1.00 0.00 C ATOM 0 H ALA A 404 -4.487 4.292 -1.312 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.733 2.018 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.984 0.545 -1.216 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.377 1.307 -1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.615 1.922 -0.150 1.00 0.00 H new ATOM 206 N PRO A 405 -7.237 1.903 -2.866 1.00 0.00 N ATOM 207 CA PRO A 405 -8.698 2.005 -2.835 1.00 0.00 C ATOM 208 C PRO A 405 -9.303 1.317 -1.614 1.00 0.00 C ATOM 209 O PRO A 405 -10.443 1.588 -1.238 1.00 0.00 O ATOM 210 CB PRO A 405 -9.123 1.291 -4.116 1.00 0.00 C ATOM 211 CG PRO A 405 -8.052 0.282 -4.353 1.00 0.00 C ATOM 212 CD PRO A 405 -6.775 0.896 -3.842 1.00 0.00 C ATOM 0 HA PRO A 405 -9.036 3.039 -2.772 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.097 0.816 -4.001 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.204 1.987 -4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.272 -0.649 -3.831 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.971 0.042 -5.413 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.132 0.151 -3.374 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.200 1.353 -4.647 1.00 0.00 H new ATOM 220 N ASP A 406 -8.530 0.426 -0.999 1.00 0.00 N ATOM 221 CA ASP A 406 -8.987 -0.300 0.179 1.00 0.00 C ATOM 222 C ASP A 406 -7.812 -0.620 1.097 1.00 0.00 C ATOM 223 O ASP A 406 -6.713 -0.097 0.916 1.00 0.00 O ATOM 224 CB ASP A 406 -9.698 -1.590 -0.237 1.00 0.00 C ATOM 225 CG ASP A 406 -11.189 -1.543 0.039 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.574 -1.582 1.227 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.972 -1.466 -0.932 1.00 0.00 O ATOM 0 H ASP A 406 -7.584 0.190 -1.298 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.691 0.330 0.722 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.533 -1.766 -1.300 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.259 -2.432 0.297 1.00 0.00 H new ATOM 232 N MET A 407 -8.050 -1.477 2.082 1.00 0.00 N ATOM 233 CA MET A 407 -7.005 -1.858 3.023 1.00 0.00 C ATOM 234 C MET A 407 -6.310 -3.142 2.579 1.00 0.00 C ATOM 235 O MET A 407 -5.122 -3.336 2.834 1.00 0.00 O ATOM 236 CB MET A 407 -7.591 -2.033 4.427 1.00 0.00 C ATOM 237 CG MET A 407 -7.058 -1.030 5.437 1.00 0.00 C ATOM 238 SD MET A 407 -7.286 -1.573 7.141 1.00 0.00 S ATOM 239 CE MET A 407 -5.864 -0.823 7.929 1.00 0.00 C ATOM 0 H MET A 407 -8.954 -1.920 2.249 1.00 0.00 H new ATOM 0 HA MET A 407 -6.264 -1.059 3.046 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.676 -1.941 4.373 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.374 -3.041 4.779 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.997 -0.863 5.252 1.00 0.00 H new ATOM 0 HG3 MET A 407 -7.561 -0.074 5.294 1.00 0.00 H new ATOM 0 HE1 MET A 407 -5.865 -1.069 8.991 1.00 0.00 H new ATOM 0 HE2 MET A 407 -4.951 -1.202 7.469 1.00 0.00 H new ATOM 0 HE3 MET A 407 -5.909 0.259 7.807 1.00 0.00 H new ATOM 249 N ASP A 408 -7.059 -4.017 1.914 1.00 0.00 N ATOM 250 CA ASP A 408 -6.510 -5.281 1.437 1.00 0.00 C ATOM 251 C ASP A 408 -5.484 -5.048 0.333 1.00 0.00 C ATOM 252 O ASP A 408 -4.357 -5.534 0.412 1.00 0.00 O ATOM 253 CB ASP A 408 -7.630 -6.193 0.929 1.00 0.00 C ATOM 254 CG ASP A 408 -8.595 -5.473 0.008 1.00 0.00 C ATOM 255 OD1 ASP A 408 -9.523 -4.814 0.519 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.420 -5.568 -1.226 1.00 0.00 O ATOM 0 H ASP A 408 -8.045 -3.874 1.694 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.010 -5.768 2.274 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -7.192 -7.040 0.400 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -8.179 -6.597 1.780 1.00 0.00 H new ATOM 261 N THR A 409 -5.877 -4.297 -0.690 1.00 0.00 N ATOM 262 CA THR A 409 -4.983 -3.997 -1.803 1.00 0.00 C ATOM 263 C THR A 409 -3.743 -3.262 -1.306 1.00 0.00 C ATOM 264 O THR A 409 -2.637 -3.482 -1.801 1.00 0.00 O ATOM 265 CB THR A 409 -5.702 -3.155 -2.856 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.967 -3.713 -3.166 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.927 -3.027 -4.150 1.00 0.00 C ATOM 0 H THR A 409 -6.807 -3.885 -0.772 1.00 0.00 H new ATOM 0 HA THR A 409 -4.676 -4.939 -2.258 1.00 0.00 H new ATOM 0 HB THR A 409 -5.805 -2.164 -2.413 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.413 -3.159 -3.840 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.493 -2.417 -4.854 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.965 -2.554 -3.953 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.764 -4.017 -4.576 1.00 0.00 H new ATOM 275 N LEU A 410 -3.937 -2.396 -0.319 1.00 0.00 N ATOM 276 CA LEU A 410 -2.837 -1.632 0.255 1.00 0.00 C ATOM 277 C LEU A 410 -1.826 -2.562 0.917 1.00 0.00 C ATOM 278 O LEU A 410 -0.620 -2.428 0.712 1.00 0.00 O ATOM 279 CB LEU A 410 -3.369 -0.620 1.275 1.00 0.00 C ATOM 280 CG LEU A 410 -2.300 0.079 2.118 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.447 0.990 1.249 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.946 0.868 3.247 1.00 0.00 C ATOM 0 H LEU A 410 -4.847 -2.205 0.101 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.337 -1.092 -0.549 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.944 0.139 0.744 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.060 -1.132 1.945 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.653 -0.681 2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.692 1.479 1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -0.957 0.400 0.475 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.080 1.745 0.783 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.172 1.359 3.837 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.615 1.620 2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.514 0.191 3.885 1.00 0.00 H new ATOM 294 N GLN A 411 -2.325 -3.508 1.707 1.00 0.00 N ATOM 295 CA GLN A 411 -1.460 -4.459 2.394 1.00 0.00 C ATOM 296 C GLN A 411 -0.674 -5.292 1.389 1.00 0.00 C ATOM 297 O GLN A 411 0.471 -5.667 1.638 1.00 0.00 O ATOM 298 CB GLN A 411 -2.284 -5.373 3.305 1.00 0.00 C ATOM 299 CG GLN A 411 -2.365 -4.885 4.743 1.00 0.00 C ATOM 300 CD GLN A 411 -1.558 -5.745 5.697 1.00 0.00 C ATOM 301 OE1 GLN A 411 -0.506 -6.272 5.337 1.00 0.00 O ATOM 302 NE2 GLN A 411 -2.049 -5.890 6.922 1.00 0.00 N ATOM 0 H GLN A 411 -3.321 -3.636 1.886 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.755 -3.897 3.007 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.293 -5.460 2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -1.849 -6.372 3.293 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.007 -3.857 4.795 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -3.407 -4.875 5.061 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -2.925 -5.435 7.177 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -1.550 -6.457 7.608 1.00 0.00 H new ATOM 311 N ILE A 412 -1.294 -5.568 0.248 1.00 0.00 N ATOM 312 CA ILE A 412 -0.645 -6.343 -0.799 1.00 0.00 C ATOM 313 C ILE A 412 0.438 -5.510 -1.473 1.00 0.00 C ATOM 314 O ILE A 412 1.498 -6.022 -1.834 1.00 0.00 O ATOM 315 CB ILE A 412 -1.658 -6.823 -1.858 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.803 -7.584 -1.189 1.00 0.00 C ATOM 317 CG2 ILE A 412 -0.970 -7.698 -2.898 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.110 -7.499 -1.947 1.00 0.00 C ATOM 0 H ILE A 412 -2.243 -5.267 0.026 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.197 -7.220 -0.331 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.070 -5.950 -2.364 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.520 -8.632 -1.085 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -2.950 -7.192 -0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.700 -8.027 -3.637 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.185 -7.126 -3.393 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.531 -8.568 -2.409 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.877 -8.062 -1.414 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.416 -6.456 -2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.980 -7.918 -2.945 1.00 0.00 H new ATOM 330 N HIS A 413 0.166 -4.219 -1.627 1.00 0.00 N ATOM 331 CA HIS A 413 1.116 -3.304 -2.244 1.00 0.00 C ATOM 332 C HIS A 413 2.348 -3.136 -1.361 1.00 0.00 C ATOM 333 O HIS A 413 3.479 -3.225 -1.834 1.00 0.00 O ATOM 334 CB HIS A 413 0.456 -1.944 -2.494 1.00 0.00 C ATOM 335 CG HIS A 413 1.400 -0.898 -3.005 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.724 -0.738 -4.333 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.095 0.055 -2.333 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.587 0.283 -4.426 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.844 0.799 -3.239 1.00 0.00 N ATOM 0 H HIS A 413 -0.707 -3.783 -1.332 1.00 0.00 H new ATOM 0 HA HIS A 413 1.429 -3.724 -3.200 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.354 -2.070 -3.212 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.007 -1.592 -1.565 1.00 0.00 H new ATOM 0 HD1 HIS A 413 1.370 -1.297 -5.109 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.070 0.211 -1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.016 0.637 -5.352 1.00 0.00 H new ATOM 347 N VAL A 414 2.120 -2.895 -0.071 1.00 0.00 N ATOM 348 CA VAL A 414 3.218 -2.715 0.876 1.00 0.00 C ATOM 349 C VAL A 414 3.935 -4.031 1.145 1.00 0.00 C ATOM 350 O VAL A 414 5.151 -4.059 1.339 1.00 0.00 O ATOM 351 CB VAL A 414 2.734 -2.135 2.220 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.611 -0.622 2.138 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.415 -2.765 2.647 1.00 0.00 C ATOM 0 H VAL A 414 1.190 -2.820 0.340 1.00 0.00 H new ATOM 0 HA VAL A 414 3.906 -2.008 0.413 1.00 0.00 H new ATOM 0 HB VAL A 414 3.478 -2.376 2.979 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.268 -0.232 3.097 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.583 -0.190 1.897 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.894 -0.357 1.361 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.098 -2.337 3.598 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.656 -2.569 1.890 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.545 -3.841 2.759 1.00 0.00 H new ATOM 363 N MET A 415 3.175 -5.117 1.161 1.00 0.00 N ATOM 364 CA MET A 415 3.733 -6.440 1.415 1.00 0.00 C ATOM 365 C MET A 415 4.895 -6.745 0.471 1.00 0.00 C ATOM 366 O MET A 415 5.784 -7.527 0.803 1.00 0.00 O ATOM 367 CB MET A 415 2.649 -7.511 1.266 1.00 0.00 C ATOM 368 CG MET A 415 2.041 -7.946 2.591 1.00 0.00 C ATOM 369 SD MET A 415 2.076 -9.735 2.820 1.00 0.00 S ATOM 370 CE MET A 415 0.447 -10.184 2.224 1.00 0.00 C ATOM 0 H MET A 415 2.168 -5.109 1.001 1.00 0.00 H new ATOM 0 HA MET A 415 4.112 -6.449 2.437 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.858 -7.129 0.620 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.075 -8.382 0.767 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.582 -7.469 3.408 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.010 -7.597 2.645 1.00 0.00 H new ATOM 0 HE1 MET A 415 0.316 -11.263 2.301 1.00 0.00 H new ATOM 0 HE2 MET A 415 -0.311 -9.682 2.825 1.00 0.00 H new ATOM 0 HE3 MET A 415 0.344 -9.880 1.182 1.00 0.00 H new ATOM 380 N GLU A 416 4.883 -6.126 -0.707 1.00 0.00 N ATOM 381 CA GLU A 416 5.942 -6.345 -1.688 1.00 0.00 C ATOM 382 C GLU A 416 6.669 -5.047 -2.032 1.00 0.00 C ATOM 383 O GLU A 416 7.843 -5.070 -2.403 1.00 0.00 O ATOM 384 CB GLU A 416 5.364 -6.976 -2.958 1.00 0.00 C ATOM 385 CG GLU A 416 5.702 -8.449 -3.114 1.00 0.00 C ATOM 386 CD GLU A 416 7.153 -8.679 -3.487 1.00 0.00 C ATOM 387 OE1 GLU A 416 7.681 -7.908 -4.316 1.00 0.00 O ATOM 388 OE2 GLU A 416 7.762 -9.629 -2.951 1.00 0.00 O ATOM 0 H GLU A 416 4.157 -5.474 -1.004 1.00 0.00 H new ATOM 0 HA GLU A 416 6.668 -7.026 -1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.280 -6.859 -2.951 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.737 -6.432 -3.826 1.00 0.00 H new ATOM 0 HG2 GLU A 416 5.484 -8.969 -2.181 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.061 -8.886 -3.879 1.00 0.00 H new ATOM 395 N CYS A 417 5.979 -3.918 -1.905 1.00 0.00 N ATOM 396 CA CYS A 417 6.587 -2.625 -2.203 1.00 0.00 C ATOM 397 C CYS A 417 7.823 -2.399 -1.341 1.00 0.00 C ATOM 398 O CYS A 417 8.715 -1.633 -1.704 1.00 0.00 O ATOM 399 CB CYS A 417 5.586 -1.488 -1.981 1.00 0.00 C ATOM 400 SG CYS A 417 6.267 0.159 -2.287 1.00 0.00 S ATOM 0 H CYS A 417 5.007 -3.871 -1.600 1.00 0.00 H new ATOM 0 HA CYS A 417 6.884 -2.631 -3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.726 -1.642 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.220 -1.534 -0.955 1.00 0.00 H new ATOM 405 N ILE A 418 7.868 -3.071 -0.196 1.00 0.00 N ATOM 406 CA ILE A 418 8.991 -2.944 0.719 1.00 0.00 C ATOM 407 C ILE A 418 10.061 -3.990 0.424 1.00 0.00 C ATOM 408 O ILE A 418 9.753 -5.162 0.210 1.00 0.00 O ATOM 409 CB ILE A 418 8.545 -3.087 2.186 1.00 0.00 C ATOM 410 CG1 ILE A 418 7.247 -2.314 2.442 1.00 0.00 C ATOM 411 CG2 ILE A 418 9.644 -2.595 3.110 1.00 0.00 C ATOM 412 CD1 ILE A 418 6.461 -2.831 3.627 1.00 0.00 C ATOM 0 H ILE A 418 7.138 -3.710 0.119 1.00 0.00 H new ATOM 0 HA ILE A 418 9.406 -1.947 0.569 1.00 0.00 H new ATOM 0 HB ILE A 418 8.354 -4.141 2.388 1.00 0.00 H new ATOM 0 HG12 ILE A 418 7.485 -1.263 2.605 1.00 0.00 H new ATOM 0 HG13 ILE A 418 6.621 -2.365 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 418 9.322 -2.699 4.146 1.00 0.00 H new ATOM 0 HG22 ILE A 418 10.546 -3.186 2.949 1.00 0.00 H new ATOM 0 HG23 ILE A 418 9.855 -1.547 2.899 1.00 0.00 H new ATOM 0 HD11 ILE A 418 5.555 -2.238 3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 418 6.192 -3.874 3.458 1.00 0.00 H new ATOM 0 HD13 ILE A 418 7.069 -2.755 4.528 1.00 0.00 H new ATOM 424 N GLU A 419 11.317 -3.559 0.417 1.00 0.00 N ATOM 425 CA GLU A 419 12.431 -4.461 0.150 1.00 0.00 C ATOM 426 C GLU A 419 12.740 -5.318 1.374 1.00 0.00 C ATOM 427 O GLU A 419 13.820 -5.945 1.400 1.00 0.00 O ATOM 428 CB GLU A 419 13.673 -3.666 -0.260 1.00 0.00 C ATOM 429 CG GLU A 419 13.912 -3.645 -1.761 1.00 0.00 C ATOM 430 CD GLU A 419 15.373 -3.447 -2.115 1.00 0.00 C ATOM 431 OE1 GLU A 419 15.945 -2.409 -1.721 1.00 0.00 O ATOM 432 OE2 GLU A 419 15.947 -4.332 -2.786 1.00 0.00 O ATOM 433 OXT GLU A 419 11.900 -5.354 2.297 1.00 0.00 O ATOM 0 H GLU A 419 11.589 -2.592 0.593 1.00 0.00 H new ATOM 0 HA GLU A 419 12.145 -5.120 -0.670 1.00 0.00 H new ATOM 0 HB2 GLU A 419 13.573 -2.641 0.098 1.00 0.00 H new ATOM 0 HB3 GLU A 419 14.547 -4.092 0.233 1.00 0.00 H new ATOM 0 HG2 GLU A 419 13.560 -4.581 -2.194 1.00 0.00 H new ATOM 0 HG3 GLU A 419 13.322 -2.845 -2.208 1.00 0.00 H new TER 440 GLU A 419 HETATM 441 ZN ZN A1420 4.354 1.374 -1.987 1.00 0.00 ZN