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 Set 1.1: A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 411 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 391 SER OG : rot 180:sc= 0 USER MOD Single : A 396 CYS SG : rot -67:sc= -0.701 USER MOD Single : A 399 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 401 GLN : amide:sc= -1.07 X(o=-1.1,f=-1.4) 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 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 391 -3.235 16.516 7.221 1.00 0.00 N ATOM 2 CA SER A 391 -2.937 15.132 7.676 1.00 0.00 C ATOM 3 C SER A 391 -3.159 14.123 6.550 1.00 0.00 C ATOM 4 O SER A 391 -4.228 14.091 5.940 1.00 0.00 O ATOM 5 CB SER A 391 -3.845 14.805 8.864 1.00 0.00 C ATOM 6 OG SER A 391 -3.306 15.310 10.073 1.00 0.00 O ATOM 0 HA SER A 391 -1.890 15.069 7.973 1.00 0.00 H new ATOM 0 HB2 SER A 391 -4.834 15.231 8.697 1.00 0.00 H new ATOM 0 HB3 SER A 391 -3.972 13.725 8.942 1.00 0.00 H new ATOM 0 HG SER A 391 -3.906 15.089 10.816 1.00 0.00 H new ATOM 14 N PRO A 392 -2.151 13.281 6.255 1.00 0.00 N ATOM 15 CA PRO A 392 -2.252 12.273 5.195 1.00 0.00 C ATOM 16 C PRO A 392 -3.185 11.126 5.573 1.00 0.00 C ATOM 17 O PRO A 392 -3.399 10.852 6.755 1.00 0.00 O ATOM 18 CB PRO A 392 -0.816 11.768 5.048 1.00 0.00 C ATOM 19 CG PRO A 392 -0.198 11.996 6.384 1.00 0.00 C ATOM 20 CD PRO A 392 -0.838 13.243 6.929 1.00 0.00 C ATOM 0 HA PRO A 392 -2.668 12.687 4.277 1.00 0.00 H new ATOM 0 HB2 PRO A 392 -0.793 10.713 4.776 1.00 0.00 H new ATOM 0 HB3 PRO A 392 -0.283 12.311 4.267 1.00 0.00 H new ATOM 0 HG2 PRO A 392 -0.373 11.147 7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 392 0.882 12.117 6.299 1.00 0.00 H new ATOM 0 HD2 PRO A 392 -0.945 13.198 8.013 1.00 0.00 H new ATOM 0 HD3 PRO A 392 -0.245 14.130 6.703 1.00 0.00 H new ATOM 28 N PRO A 393 -3.754 10.435 4.570 1.00 0.00 N ATOM 29 CA PRO A 393 -4.667 9.312 4.805 1.00 0.00 C ATOM 30 C PRO A 393 -3.951 8.092 5.373 1.00 0.00 C ATOM 31 O PRO A 393 -2.736 7.950 5.231 1.00 0.00 O ATOM 32 CB PRO A 393 -5.223 9.006 3.412 1.00 0.00 C ATOM 33 CG PRO A 393 -4.177 9.495 2.471 1.00 0.00 C ATOM 34 CD PRO A 393 -3.553 10.693 3.132 1.00 0.00 C ATOM 0 HA PRO A 393 -5.434 9.559 5.539 1.00 0.00 H new ATOM 0 HB2 PRO A 393 -5.403 7.939 3.283 1.00 0.00 H new ATOM 0 HB3 PRO A 393 -6.174 9.512 3.245 1.00 0.00 H new ATOM 0 HG2 PRO A 393 -3.432 8.723 2.280 1.00 0.00 H new ATOM 0 HG3 PRO A 393 -4.612 9.763 1.508 1.00 0.00 H new ATOM 0 HD2 PRO A 393 -2.495 10.783 2.884 1.00 0.00 H new ATOM 0 HD3 PRO A 393 -4.034 11.620 2.819 1.00 0.00 H new ATOM 42 N ASP A 394 -4.712 7.213 6.018 1.00 0.00 N ATOM 43 CA ASP A 394 -4.150 6.003 6.610 1.00 0.00 C ATOM 44 C ASP A 394 -3.936 4.917 5.558 1.00 0.00 C ATOM 45 O ASP A 394 -3.218 3.947 5.795 1.00 0.00 O ATOM 46 CB ASP A 394 -5.068 5.481 7.716 1.00 0.00 C ATOM 47 CG ASP A 394 -4.704 6.037 9.080 1.00 0.00 C ATOM 48 OD1 ASP A 394 -4.342 7.230 9.157 1.00 0.00 O ATOM 49 OD2 ASP A 394 -4.778 5.278 10.069 1.00 0.00 O ATOM 0 H ASP A 394 -5.719 7.316 6.144 1.00 0.00 H new ATOM 0 HA ASP A 394 -3.180 6.260 7.036 1.00 0.00 H new ATOM 0 HB2 ASP A 394 -6.100 5.744 7.483 1.00 0.00 H new ATOM 0 HB3 ASP A 394 -5.016 4.393 7.744 1.00 0.00 H new ATOM 54 N PHE A 395 -4.561 5.084 4.395 1.00 0.00 N ATOM 55 CA PHE A 395 -4.430 4.113 3.313 1.00 0.00 C ATOM 56 C PHE A 395 -3.314 4.515 2.353 1.00 0.00 C ATOM 57 O PHE A 395 -3.445 4.365 1.138 1.00 0.00 O ATOM 58 CB PHE A 395 -5.752 3.987 2.553 1.00 0.00 C ATOM 59 CG PHE A 395 -6.878 3.449 3.389 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.385 4.186 4.447 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.430 2.208 3.116 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.421 3.695 5.218 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.467 1.712 3.883 1.00 0.00 C ATOM 64 CZ PHE A 395 -8.963 2.456 4.936 1.00 0.00 C ATOM 0 H PHE A 395 -5.161 5.880 4.179 1.00 0.00 H new ATOM 0 HA PHE A 395 -4.176 3.148 3.752 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.034 4.966 2.166 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.606 3.334 1.692 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.966 5.156 4.672 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.046 1.622 2.295 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -8.807 4.279 6.040 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -8.889 0.743 3.659 1.00 0.00 H new ATOM 0 HZ PHE A 395 -9.773 2.070 5.537 1.00 0.00 H new ATOM 74 N CYS A 396 -2.217 5.025 2.903 1.00 0.00 N ATOM 75 CA CYS A 396 -1.081 5.447 2.091 1.00 0.00 C ATOM 76 C CYS A 396 0.132 4.555 2.339 1.00 0.00 C ATOM 77 O CYS A 396 0.508 4.305 3.484 1.00 0.00 O ATOM 78 CB CYS A 396 -0.730 6.907 2.387 1.00 0.00 C ATOM 79 SG CYS A 396 -1.167 8.054 1.058 1.00 0.00 S ATOM 0 H CYS A 396 -2.090 5.156 3.907 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.363 5.355 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.240 7.214 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 396 0.340 6.981 2.579 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.426 7.815 0.017 1.00 0.00 H new ATOM 85 N CYS A 397 0.741 4.082 1.257 1.00 0.00 N ATOM 86 CA CYS A 397 1.915 3.221 1.351 1.00 0.00 C ATOM 87 C CYS A 397 3.112 3.998 1.900 1.00 0.00 C ATOM 88 O CYS A 397 3.554 4.970 1.295 1.00 0.00 O ATOM 89 CB CYS A 397 2.252 2.647 -0.027 1.00 0.00 C ATOM 90 SG CYS A 397 3.685 1.547 -0.044 1.00 0.00 S ATOM 0 H CYS A 397 0.441 4.281 0.303 1.00 0.00 H new ATOM 0 HA CYS A 397 1.691 2.403 2.036 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.386 2.102 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.433 3.471 -0.717 1.00 0.00 H new ATOM 95 N PRO A 398 3.651 3.590 3.062 1.00 0.00 N ATOM 96 CA PRO A 398 4.798 4.270 3.681 1.00 0.00 C ATOM 97 C PRO A 398 6.059 4.215 2.818 1.00 0.00 C ATOM 98 O PRO A 398 7.018 4.945 3.064 1.00 0.00 O ATOM 99 CB PRO A 398 5.020 3.499 4.989 1.00 0.00 C ATOM 100 CG PRO A 398 3.752 2.753 5.229 1.00 0.00 C ATOM 101 CD PRO A 398 3.191 2.450 3.870 1.00 0.00 C ATOM 0 HA PRO A 398 4.597 5.332 3.822 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.867 2.818 4.905 1.00 0.00 H new ATOM 0 HB3 PRO A 398 5.238 4.178 5.813 1.00 0.00 H new ATOM 0 HG2 PRO A 398 3.938 1.836 5.788 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.053 3.349 5.816 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.564 1.503 3.481 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.103 2.381 3.888 1.00 0.00 H new ATOM 109 N LYS A 399 6.059 3.338 1.818 1.00 0.00 N ATOM 110 CA LYS A 399 7.217 3.184 0.939 1.00 0.00 C ATOM 111 C LYS A 399 7.242 4.230 -0.178 1.00 0.00 C ATOM 112 O LYS A 399 8.292 4.805 -0.467 1.00 0.00 O ATOM 113 CB LYS A 399 7.236 1.777 0.337 1.00 0.00 C ATOM 114 CG LYS A 399 8.286 0.868 0.955 1.00 0.00 C ATOM 115 CD LYS A 399 9.635 1.024 0.269 1.00 0.00 C ATOM 116 CE LYS A 399 10.699 1.521 1.233 1.00 0.00 C ATOM 117 NZ LYS A 399 11.647 2.463 0.577 1.00 0.00 N ATOM 0 H LYS A 399 5.275 2.725 1.596 1.00 0.00 H new ATOM 0 HA LYS A 399 8.108 3.336 1.548 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.253 1.323 0.464 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.417 1.851 -0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.388 1.097 2.016 1.00 0.00 H new ATOM 0 HG3 LYS A 399 7.958 -0.169 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 399 9.943 0.067 -0.151 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.542 1.722 -0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 399 10.220 2.017 2.077 1.00 0.00 H new ATOM 0 HE3 LYS A 399 11.251 0.671 1.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 12.357 2.779 1.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 12.123 1.982 -0.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 11.124 3.287 0.217 1.00 0.00 H new ATOM 131 N CYS A 400 6.099 4.465 -0.817 1.00 0.00 N ATOM 132 CA CYS A 400 6.032 5.434 -1.911 1.00 0.00 C ATOM 133 C CYS A 400 4.779 6.303 -1.833 1.00 0.00 C ATOM 134 O CYS A 400 4.424 6.978 -2.800 1.00 0.00 O ATOM 135 CB CYS A 400 6.072 4.707 -3.257 1.00 0.00 C ATOM 136 SG CYS A 400 4.949 3.295 -3.363 1.00 0.00 S ATOM 0 H CYS A 400 5.215 4.004 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 400 6.897 6.091 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 400 5.825 5.415 -4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.090 4.364 -3.443 1.00 0.00 H new ATOM 141 N GLN A 401 4.111 6.288 -0.685 1.00 0.00 N ATOM 142 CA GLN A 401 2.899 7.079 -0.493 1.00 0.00 C ATOM 143 C GLN A 401 1.792 6.643 -1.452 1.00 0.00 C ATOM 144 O GLN A 401 0.818 7.366 -1.655 1.00 0.00 O ATOM 145 CB GLN A 401 3.200 8.567 -0.688 1.00 0.00 C ATOM 146 CG GLN A 401 4.256 9.104 0.263 1.00 0.00 C ATOM 147 CD GLN A 401 5.667 8.873 -0.242 1.00 0.00 C ATOM 148 OE1 GLN A 401 5.987 9.189 -1.388 1.00 0.00 O ATOM 149 NE2 GLN A 401 6.518 8.319 0.613 1.00 0.00 N ATOM 0 H GLN A 401 4.388 5.737 0.128 1.00 0.00 H new ATOM 0 HA GLN A 401 2.551 6.912 0.526 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.530 8.731 -1.714 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.280 9.136 -0.554 1.00 0.00 H new ATOM 0 HG2 GLN A 401 4.097 10.172 0.411 1.00 0.00 H new ATOM 0 HG3 GLN A 401 4.140 8.627 1.236 1.00 0.00 H new ATOM 0 HE21 GLN A 401 6.209 8.073 1.553 1.00 0.00 H new ATOM 0 HE22 GLN A 401 7.481 8.139 0.330 1.00 0.00 H new ATOM 158 N TYR A 402 1.945 5.457 -2.037 1.00 0.00 N ATOM 159 CA TYR A 402 0.954 4.931 -2.970 1.00 0.00 C ATOM 160 C TYR A 402 -0.414 4.823 -2.301 1.00 0.00 C ATOM 161 O TYR A 402 -0.542 4.261 -1.213 1.00 0.00 O ATOM 162 CB TYR A 402 1.399 3.560 -3.492 1.00 0.00 C ATOM 163 CG TYR A 402 0.336 2.829 -4.284 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.052 3.183 -5.597 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.384 1.785 -3.716 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.919 2.518 -6.322 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.356 1.114 -4.433 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.620 1.484 -5.736 1.00 0.00 C ATOM 169 OH TYR A 402 -2.586 0.819 -6.454 1.00 0.00 O ATOM 0 H TYR A 402 2.745 4.844 -1.881 1.00 0.00 H new ATOM 0 HA TYR A 402 0.870 5.620 -3.810 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.280 3.690 -4.120 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.698 2.940 -2.647 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.599 3.991 -6.059 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.180 1.493 -2.696 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.128 2.806 -7.342 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.906 0.305 -3.976 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.984 0.118 -5.896 1.00 0.00 H new ATOM 179 N GLN A 403 -1.434 5.363 -2.960 1.00 0.00 N ATOM 180 CA GLN A 403 -2.793 5.326 -2.432 1.00 0.00 C ATOM 181 C GLN A 403 -3.550 4.114 -2.964 1.00 0.00 C ATOM 182 O GLN A 403 -3.470 3.791 -4.149 1.00 0.00 O ATOM 183 CB GLN A 403 -3.540 6.609 -2.800 1.00 0.00 C ATOM 184 CG GLN A 403 -2.969 7.857 -2.145 1.00 0.00 C ATOM 185 CD GLN A 403 -3.298 9.123 -2.913 1.00 0.00 C ATOM 186 OE1 GLN A 403 -2.770 9.356 -4.000 1.00 0.00 O ATOM 187 NE2 GLN A 403 -4.172 9.947 -2.349 1.00 0.00 N ATOM 0 H GLN A 403 -1.345 5.832 -3.861 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.733 5.247 -1.347 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -3.517 6.735 -3.883 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.586 6.505 -2.513 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -3.359 7.941 -1.130 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -1.887 7.757 -2.064 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -4.585 9.713 -1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -4.431 10.815 -2.818 1.00 0.00 H new ATOM 196 N ALA A 404 -4.284 3.445 -2.081 1.00 0.00 N ATOM 197 CA ALA A 404 -5.056 2.268 -2.464 1.00 0.00 C ATOM 198 C ALA A 404 -6.543 2.466 -2.176 1.00 0.00 C ATOM 199 O ALA A 404 -6.912 3.124 -1.204 1.00 0.00 O ATOM 200 CB ALA A 404 -4.537 1.036 -1.739 1.00 0.00 C ATOM 0 H ALA A 404 -4.361 3.697 -1.096 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.937 2.122 -3.538 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.123 0.166 -2.035 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.491 0.875 -1.999 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.625 1.183 -0.663 1.00 0.00 H new ATOM 206 N PRO A 405 -7.418 1.893 -3.021 1.00 0.00 N ATOM 207 CA PRO A 405 -8.871 2.007 -2.849 1.00 0.00 C ATOM 208 C PRO A 405 -9.369 1.271 -1.609 1.00 0.00 C ATOM 209 O PRO A 405 -10.506 1.463 -1.176 1.00 0.00 O ATOM 210 CB PRO A 405 -9.435 1.359 -4.116 1.00 0.00 C ATOM 211 CG PRO A 405 -8.364 0.435 -4.580 1.00 0.00 C ATOM 212 CD PRO A 405 -7.063 1.087 -4.203 1.00 0.00 C ATOM 0 HA PRO A 405 -9.182 3.042 -2.710 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.359 0.820 -3.907 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.667 2.108 -4.873 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.461 -0.543 -4.109 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.424 0.277 -5.657 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.295 0.349 -3.971 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.675 1.707 -5.011 1.00 0.00 H new ATOM 220 N ASP A 406 -8.511 0.429 -1.039 1.00 0.00 N ATOM 221 CA ASP A 406 -8.861 -0.334 0.149 1.00 0.00 C ATOM 222 C ASP A 406 -7.603 -0.754 0.897 1.00 0.00 C ATOM 223 O ASP A 406 -6.500 -0.699 0.352 1.00 0.00 O ATOM 224 CB ASP A 406 -9.685 -1.567 -0.232 1.00 0.00 C ATOM 225 CG ASP A 406 -10.957 -1.686 0.584 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.484 -0.640 1.018 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.425 -2.825 0.791 1.00 0.00 O ATOM 0 H ASP A 406 -7.566 0.260 -1.384 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.462 0.299 0.802 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.939 -1.518 -1.291 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.080 -2.463 -0.090 1.00 0.00 H new ATOM 232 N MET A 407 -7.768 -1.168 2.146 1.00 0.00 N ATOM 233 CA MET A 407 -6.636 -1.591 2.958 1.00 0.00 C ATOM 234 C MET A 407 -6.065 -2.912 2.453 1.00 0.00 C ATOM 235 O MET A 407 -4.871 -3.176 2.593 1.00 0.00 O ATOM 236 CB MET A 407 -7.052 -1.726 4.424 1.00 0.00 C ATOM 237 CG MET A 407 -5.880 -1.902 5.376 1.00 0.00 C ATOM 238 SD MET A 407 -6.404 -2.230 7.070 1.00 0.00 S ATOM 239 CE MET A 407 -5.181 -1.297 7.988 1.00 0.00 C ATOM 0 H MET A 407 -8.671 -1.220 2.617 1.00 0.00 H new ATOM 0 HA MET A 407 -5.861 -0.829 2.878 1.00 0.00 H new ATOM 0 HB2 MET A 407 -7.616 -0.840 4.716 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.723 -2.579 4.525 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.254 -2.724 5.028 1.00 0.00 H new ATOM 0 HG3 MET A 407 -5.264 -1.003 5.358 1.00 0.00 H new ATOM 0 HE1 MET A 407 -5.371 -1.400 9.056 1.00 0.00 H new ATOM 0 HE2 MET A 407 -4.186 -1.677 7.758 1.00 0.00 H new ATOM 0 HE3 MET A 407 -5.241 -0.245 7.709 1.00 0.00 H new ATOM 249 N ASP A 408 -6.923 -3.739 1.863 1.00 0.00 N ATOM 250 CA ASP A 408 -6.496 -5.031 1.337 1.00 0.00 C ATOM 251 C ASP A 408 -5.480 -4.848 0.217 1.00 0.00 C ATOM 252 O ASP A 408 -4.369 -5.377 0.281 1.00 0.00 O ATOM 253 CB ASP A 408 -7.701 -5.822 0.827 1.00 0.00 C ATOM 254 CG ASP A 408 -7.438 -7.314 0.785 1.00 0.00 C ATOM 255 OD1 ASP A 408 -6.909 -7.852 1.780 1.00 0.00 O ATOM 256 OD2 ASP A 408 -7.763 -7.946 -0.243 1.00 0.00 O ATOM 0 H ASP A 408 -7.915 -3.538 1.737 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.024 -5.589 2.146 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.559 -5.625 1.469 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.964 -5.474 -0.172 1.00 0.00 H new ATOM 261 N THR A 409 -5.860 -4.090 -0.806 1.00 0.00 N ATOM 262 CA THR A 409 -4.973 -3.833 -1.934 1.00 0.00 C ATOM 263 C THR A 409 -3.707 -3.130 -1.463 1.00 0.00 C ATOM 264 O THR A 409 -2.614 -3.387 -1.969 1.00 0.00 O ATOM 265 CB THR A 409 -5.685 -2.983 -2.988 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.888 -3.603 -3.403 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.846 -2.736 -4.223 1.00 0.00 C ATOM 0 H THR A 409 -6.774 -3.644 -0.877 1.00 0.00 H new ATOM 0 HA THR A 409 -4.698 -4.788 -2.382 1.00 0.00 H new ATOM 0 HB THR A 409 -5.881 -2.026 -2.504 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.329 -3.043 -4.076 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.410 -2.127 -4.930 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.931 -2.213 -3.943 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.592 -3.689 -4.687 1.00 0.00 H new ATOM 275 N LEU A 410 -3.864 -2.244 -0.486 1.00 0.00 N ATOM 276 CA LEU A 410 -2.736 -1.506 0.065 1.00 0.00 C ATOM 277 C LEU A 410 -1.779 -2.451 0.784 1.00 0.00 C ATOM 278 O LEU A 410 -0.562 -2.353 0.627 1.00 0.00 O ATOM 279 CB LEU A 410 -3.232 -0.419 1.026 1.00 0.00 C ATOM 280 CG LEU A 410 -2.164 0.183 1.945 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.116 0.924 1.129 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.803 1.111 2.966 1.00 0.00 C ATOM 0 H LEU A 410 -4.763 -2.020 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.199 -1.030 -0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.678 0.385 0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.025 -0.839 1.645 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.671 -0.628 2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.365 1.345 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -0.638 0.231 0.436 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -1.593 1.727 0.567 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.030 1.530 3.611 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.322 1.919 2.449 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.516 0.551 3.571 1.00 0.00 H new ATOM 294 N GLN A 411 -2.336 -3.368 1.571 1.00 0.00 N ATOM 295 CA GLN A 411 -1.528 -4.329 2.310 1.00 0.00 C ATOM 296 C GLN A 411 -0.771 -5.242 1.354 1.00 0.00 C ATOM 297 O GLN A 411 0.352 -5.660 1.636 1.00 0.00 O ATOM 298 CB GLN A 411 -2.407 -5.159 3.248 1.00 0.00 C ATOM 299 CG GLN A 411 -1.870 -5.244 4.667 1.00 0.00 C ATOM 300 CD GLN A 411 -2.652 -4.383 5.641 1.00 0.00 C ATOM 301 OE1 GLN A 411 -2.217 -3.293 6.011 1.00 0.00 O ATOM 302 NE2 GLN A 411 -3.813 -4.872 6.061 1.00 0.00 N ATOM 0 H GLN A 411 -3.342 -3.464 1.712 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.803 -3.776 2.908 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.407 -4.727 3.272 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.505 -6.167 2.844 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -1.899 -6.281 5.001 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -0.824 -4.936 4.675 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -4.134 -5.781 5.727 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -4.384 -4.339 6.717 1.00 0.00 H new ATOM 311 N ILE A 412 -1.387 -5.539 0.217 1.00 0.00 N ATOM 312 CA ILE A 412 -0.759 -6.388 -0.783 1.00 0.00 C ATOM 313 C ILE A 412 0.339 -5.618 -1.504 1.00 0.00 C ATOM 314 O ILE A 412 1.384 -6.171 -1.846 1.00 0.00 O ATOM 315 CB ILE A 412 -1.786 -6.906 -1.811 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.919 -7.649 -1.098 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.113 -7.815 -2.829 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.218 -7.655 -1.873 1.00 0.00 C ATOM 0 H ILE A 412 -2.318 -5.205 -0.034 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.330 -7.247 -0.267 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.207 -6.052 -2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.609 -8.678 -0.915 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.088 -7.189 -0.124 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.854 -8.170 -3.545 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.336 -7.260 -3.355 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.666 -8.667 -2.317 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.976 -8.198 -1.309 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.551 -6.629 -2.033 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.065 -8.141 -2.836 1.00 0.00 H new ATOM 330 N HIS A 413 0.095 -4.329 -1.718 1.00 0.00 N ATOM 331 CA HIS A 413 1.060 -3.466 -2.383 1.00 0.00 C ATOM 332 C HIS A 413 2.303 -3.282 -1.516 1.00 0.00 C ATOM 333 O HIS A 413 3.429 -3.413 -1.996 1.00 0.00 O ATOM 334 CB HIS A 413 0.427 -2.107 -2.700 1.00 0.00 C ATOM 335 CG HIS A 413 1.399 -1.094 -3.222 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.767 -0.989 -4.545 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.087 -0.127 -2.565 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.647 0.016 -4.648 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.875 0.572 -3.474 1.00 0.00 N ATOM 0 H HIS A 413 -0.766 -3.860 -1.439 1.00 0.00 H new ATOM 0 HA HIS A 413 1.359 -3.940 -3.318 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.366 -2.248 -3.435 1.00 0.00 H new ATOM 0 HB3 HIS A 413 -0.042 -1.716 -1.797 1.00 0.00 H new ATOM 0 HD1 HIS A 413 1.430 -1.573 -5.310 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.032 0.069 -1.504 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.109 0.330 -5.572 1.00 0.00 H new ATOM 347 N VAL A 414 2.094 -2.976 -0.237 1.00 0.00 N ATOM 348 CA VAL A 414 3.206 -2.773 0.688 1.00 0.00 C ATOM 349 C VAL A 414 3.946 -4.076 0.957 1.00 0.00 C ATOM 350 O VAL A 414 5.165 -4.086 1.124 1.00 0.00 O ATOM 351 CB VAL A 414 2.746 -2.183 2.035 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.603 -0.672 1.937 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.446 -2.824 2.502 1.00 0.00 C ATOM 0 H VAL A 414 1.170 -2.864 0.180 1.00 0.00 H new ATOM 0 HA VAL A 414 3.873 -2.061 0.202 1.00 0.00 H new ATOM 0 HB VAL A 414 3.510 -2.406 2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.277 -0.274 2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.564 -0.232 1.669 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.865 -0.425 1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.147 -2.387 3.455 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.666 -2.647 1.761 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.593 -3.897 2.625 1.00 0.00 H new ATOM 363 N MET A 415 3.202 -5.174 0.999 1.00 0.00 N ATOM 364 CA MET A 415 3.787 -6.486 1.254 1.00 0.00 C ATOM 365 C MET A 415 4.936 -6.774 0.290 1.00 0.00 C ATOM 366 O MET A 415 5.834 -7.559 0.597 1.00 0.00 O ATOM 367 CB MET A 415 2.720 -7.576 1.131 1.00 0.00 C ATOM 368 CG MET A 415 2.035 -7.908 2.447 1.00 0.00 C ATOM 369 SD MET A 415 2.236 -9.637 2.922 1.00 0.00 S ATOM 370 CE MET A 415 3.633 -9.523 4.037 1.00 0.00 C ATOM 0 H MET A 415 2.192 -5.183 0.860 1.00 0.00 H new ATOM 0 HA MET A 415 4.183 -6.484 2.269 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.968 -7.257 0.410 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.180 -8.480 0.732 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.440 -7.270 3.233 1.00 0.00 H new ATOM 0 HG3 MET A 415 0.972 -7.679 2.366 1.00 0.00 H new ATOM 0 HE1 MET A 415 3.878 -10.515 4.415 1.00 0.00 H new ATOM 0 HE2 MET A 415 4.492 -9.115 3.504 1.00 0.00 H new ATOM 0 HE3 MET A 415 3.380 -8.869 4.871 1.00 0.00 H new ATOM 380 N GLU A 416 4.905 -6.136 -0.876 1.00 0.00 N ATOM 381 CA GLU A 416 5.947 -6.327 -1.880 1.00 0.00 C ATOM 382 C GLU A 416 6.749 -5.046 -2.104 1.00 0.00 C ATOM 383 O GLU A 416 7.833 -5.079 -2.688 1.00 0.00 O ATOM 384 CB GLU A 416 5.330 -6.793 -3.201 1.00 0.00 C ATOM 385 CG GLU A 416 5.307 -8.305 -3.361 1.00 0.00 C ATOM 386 CD GLU A 416 4.795 -8.738 -4.721 1.00 0.00 C ATOM 387 OE1 GLU A 416 5.041 -8.013 -5.708 1.00 0.00 O ATOM 388 OE2 GLU A 416 4.149 -9.804 -4.799 1.00 0.00 O ATOM 0 H GLU A 416 4.171 -5.483 -1.149 1.00 0.00 H new ATOM 0 HA GLU A 416 6.629 -7.093 -1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.311 -6.413 -3.271 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.890 -6.357 -4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.313 -8.698 -3.213 1.00 0.00 H new ATOM 0 HG3 GLU A 416 4.678 -8.740 -2.584 1.00 0.00 H new ATOM 395 N CYS A 417 6.216 -3.917 -1.642 1.00 0.00 N ATOM 396 CA CYS A 417 6.891 -2.634 -1.801 1.00 0.00 C ATOM 397 C CYS A 417 8.034 -2.487 -0.803 1.00 0.00 C ATOM 398 O CYS A 417 9.175 -2.225 -1.182 1.00 0.00 O ATOM 399 CB CYS A 417 5.896 -1.486 -1.626 1.00 0.00 C ATOM 400 SG CYS A 417 6.357 0.030 -2.497 1.00 0.00 S ATOM 0 H CYS A 417 5.321 -3.866 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 417 7.308 -2.597 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.917 -1.811 -1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.795 -1.265 -0.563 1.00 0.00 H new ATOM 405 N ILE A 418 7.715 -2.654 0.473 1.00 0.00 N ATOM 406 CA ILE A 418 8.701 -2.537 1.532 1.00 0.00 C ATOM 407 C ILE A 418 9.714 -3.679 1.479 1.00 0.00 C ATOM 408 O ILE A 418 9.340 -4.848 1.388 1.00 0.00 O ATOM 409 CB ILE A 418 8.019 -2.515 2.914 1.00 0.00 C ATOM 410 CG1 ILE A 418 7.463 -3.900 3.270 1.00 0.00 C ATOM 411 CG2 ILE A 418 6.914 -1.467 2.937 1.00 0.00 C ATOM 412 CD1 ILE A 418 6.552 -3.900 4.480 1.00 0.00 C ATOM 0 H ILE A 418 6.773 -2.872 0.799 1.00 0.00 H new ATOM 0 HA ILE A 418 9.231 -1.597 1.379 1.00 0.00 H new ATOM 0 HB ILE A 418 8.764 -2.251 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 418 6.914 -4.292 2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 418 8.295 -4.579 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 418 6.439 -1.460 3.918 1.00 0.00 H new ATOM 0 HG22 ILE A 418 7.340 -0.485 2.733 1.00 0.00 H new ATOM 0 HG23 ILE A 418 6.171 -1.705 2.176 1.00 0.00 H new ATOM 0 HD11 ILE A 418 6.199 -4.914 4.669 1.00 0.00 H new ATOM 0 HD12 ILE A 418 7.102 -3.539 5.349 1.00 0.00 H new ATOM 0 HD13 ILE A 418 5.699 -3.247 4.293 1.00 0.00 H new ATOM 424 N GLU A 419 10.995 -3.331 1.535 1.00 0.00 N ATOM 425 CA GLU A 419 12.060 -4.325 1.492 1.00 0.00 C ATOM 426 C GLU A 419 12.401 -4.817 2.895 1.00 0.00 C ATOM 427 O GLU A 419 11.676 -4.448 3.843 1.00 0.00 O ATOM 428 CB GLU A 419 13.307 -3.739 0.827 1.00 0.00 C ATOM 429 CG GLU A 419 13.122 -3.437 -0.650 1.00 0.00 C ATOM 430 CD GLU A 419 13.826 -2.164 -1.077 1.00 0.00 C ATOM 431 OE1 GLU A 419 15.069 -2.187 -1.206 1.00 0.00 O ATOM 432 OE2 GLU A 419 13.136 -1.144 -1.284 1.00 0.00 O ATOM 433 OXT GLU A 419 13.388 -5.568 3.035 1.00 0.00 O ATOM 0 H GLU A 419 11.321 -2.367 1.610 1.00 0.00 H new ATOM 0 HA GLU A 419 11.708 -5.173 0.904 1.00 0.00 H new ATOM 0 HB2 GLU A 419 13.588 -2.822 1.345 1.00 0.00 H new ATOM 0 HB3 GLU A 419 14.135 -4.438 0.946 1.00 0.00 H new ATOM 0 HG2 GLU A 419 13.501 -4.273 -1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 419 12.058 -3.350 -0.869 1.00 0.00 H new TER 440 GLU A 419 HETATM 441 ZN ZN A1420 4.374 1.285 -2.275 1.00 0.00 ZN