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 180:sc= 0 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 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 150:sc= -0.355 (180deg=-1.39) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0 USER MOD Single : A 411 GLN : amide:sc= -0.165 K(o=-0.16,f=-2.2!) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 391 -11.843 5.290 10.943 1.00 0.00 N ATOM 2 CA SER A 391 -11.976 6.772 11.012 1.00 0.00 C ATOM 3 C SER A 391 -10.772 7.474 10.383 1.00 0.00 C ATOM 4 O SER A 391 -10.928 8.332 9.515 1.00 0.00 O ATOM 5 CB SER A 391 -12.123 7.187 12.480 1.00 0.00 C ATOM 6 OG SER A 391 -13.225 8.061 12.654 1.00 0.00 O ATOM 0 HA SER A 391 -12.858 7.072 10.447 1.00 0.00 H new ATOM 0 HB2 SER A 391 -12.256 6.301 13.100 1.00 0.00 H new ATOM 0 HB3 SER A 391 -11.209 7.677 12.816 1.00 0.00 H new ATOM 0 HG SER A 391 -13.299 8.310 13.599 1.00 0.00 H new ATOM 14 N PRO A 392 -9.549 7.119 10.817 1.00 0.00 N ATOM 15 CA PRO A 392 -8.323 7.719 10.295 1.00 0.00 C ATOM 16 C PRO A 392 -7.881 7.089 8.976 1.00 0.00 C ATOM 17 O PRO A 392 -8.203 5.935 8.691 1.00 0.00 O ATOM 18 CB PRO A 392 -7.309 7.425 11.397 1.00 0.00 C ATOM 19 CG PRO A 392 -7.766 6.140 11.997 1.00 0.00 C ATOM 20 CD PRO A 392 -9.268 6.105 11.853 1.00 0.00 C ATOM 0 HA PRO A 392 -8.443 8.779 10.070 1.00 0.00 H new ATOM 0 HB2 PRO A 392 -6.300 7.337 10.994 1.00 0.00 H new ATOM 0 HB3 PRO A 392 -7.288 8.223 12.139 1.00 0.00 H new ATOM 0 HG2 PRO A 392 -7.308 5.291 11.489 1.00 0.00 H new ATOM 0 HG3 PRO A 392 -7.476 6.078 13.046 1.00 0.00 H new ATOM 0 HD2 PRO A 392 -9.618 5.118 11.551 1.00 0.00 H new ATOM 0 HD3 PRO A 392 -9.765 6.345 12.793 1.00 0.00 H new ATOM 28 N PRO A 393 -7.133 7.842 8.151 1.00 0.00 N ATOM 29 CA PRO A 393 -6.647 7.351 6.858 1.00 0.00 C ATOM 30 C PRO A 393 -5.569 6.283 7.012 1.00 0.00 C ATOM 31 O PRO A 393 -4.534 6.517 7.635 1.00 0.00 O ATOM 32 CB PRO A 393 -6.068 8.602 6.196 1.00 0.00 C ATOM 33 CG PRO A 393 -5.693 9.491 7.330 1.00 0.00 C ATOM 34 CD PRO A 393 -6.702 9.228 8.414 1.00 0.00 C ATOM 0 HA PRO A 393 -7.439 6.875 6.280 1.00 0.00 H new ATOM 0 HB2 PRO A 393 -5.202 8.359 5.580 1.00 0.00 H new ATOM 0 HB3 PRO A 393 -6.799 9.079 5.544 1.00 0.00 H new ATOM 0 HG2 PRO A 393 -4.682 9.276 7.677 1.00 0.00 H new ATOM 0 HG3 PRO A 393 -5.710 10.538 7.027 1.00 0.00 H new ATOM 0 HD2 PRO A 393 -6.262 9.331 9.406 1.00 0.00 H new ATOM 0 HD3 PRO A 393 -7.538 9.925 8.362 1.00 0.00 H new ATOM 42 N ASP A 394 -5.819 5.109 6.440 1.00 0.00 N ATOM 43 CA ASP A 394 -4.870 4.005 6.514 1.00 0.00 C ATOM 44 C ASP A 394 -4.575 3.430 5.129 1.00 0.00 C ATOM 45 O ASP A 394 -3.888 2.415 5.005 1.00 0.00 O ATOM 46 CB ASP A 394 -5.412 2.905 7.428 1.00 0.00 C ATOM 47 CG ASP A 394 -4.347 2.343 8.351 1.00 0.00 C ATOM 48 OD1 ASP A 394 -3.894 3.079 9.253 1.00 0.00 O ATOM 49 OD2 ASP A 394 -3.968 1.167 8.172 1.00 0.00 O ATOM 0 H ASP A 394 -6.671 4.898 5.920 1.00 0.00 H new ATOM 0 HA ASP A 394 -3.938 4.393 6.926 1.00 0.00 H new ATOM 0 HB2 ASP A 394 -6.232 3.304 8.025 1.00 0.00 H new ATOM 0 HB3 ASP A 394 -5.823 2.100 6.819 1.00 0.00 H new ATOM 54 N PHE A 395 -5.093 4.080 4.090 1.00 0.00 N ATOM 55 CA PHE A 395 -4.877 3.625 2.721 1.00 0.00 C ATOM 56 C PHE A 395 -3.688 4.345 2.092 1.00 0.00 C ATOM 57 O PHE A 395 -3.767 4.824 0.960 1.00 0.00 O ATOM 58 CB PHE A 395 -6.133 3.858 1.876 1.00 0.00 C ATOM 59 CG PHE A 395 -7.414 3.534 2.592 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.940 2.253 2.553 1.00 0.00 C ATOM 61 CD2 PHE A 395 -8.091 4.511 3.303 1.00 0.00 C ATOM 62 CE1 PHE A 395 -9.118 1.953 3.209 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.271 4.217 3.961 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.784 2.936 3.915 1.00 0.00 C ATOM 0 H PHE A 395 -5.664 4.921 4.170 1.00 0.00 H new ATOM 0 HA PHE A 395 -4.662 2.557 2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.158 4.901 1.559 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -6.069 3.252 0.972 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.423 1.480 2.003 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.693 5.514 3.344 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.518 0.951 3.170 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.791 4.988 4.510 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.704 2.703 4.430 1.00 0.00 H new ATOM 74 N CYS A 396 -2.587 4.422 2.833 1.00 0.00 N ATOM 75 CA CYS A 396 -1.385 5.087 2.346 1.00 0.00 C ATOM 76 C CYS A 396 -0.157 4.198 2.517 1.00 0.00 C ATOM 77 O CYS A 396 0.053 3.608 3.577 1.00 0.00 O ATOM 78 CB CYS A 396 -1.178 6.412 3.083 1.00 0.00 C ATOM 79 SG CYS A 396 -0.570 7.753 2.034 1.00 0.00 S ATOM 0 H CYS A 396 -2.503 4.032 3.772 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.517 5.285 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -2.123 6.717 3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.473 6.255 3.899 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.429 8.831 2.746 1.00 0.00 H new ATOM 85 N CYS A 397 0.653 4.112 1.467 1.00 0.00 N ATOM 86 CA CYS A 397 1.864 3.299 1.496 1.00 0.00 C ATOM 87 C CYS A 397 3.041 4.106 2.046 1.00 0.00 C ATOM 88 O CYS A 397 3.411 5.135 1.482 1.00 0.00 O ATOM 89 CB CYS A 397 2.186 2.789 0.088 1.00 0.00 C ATOM 90 SG CYS A 397 3.617 1.688 0.003 1.00 0.00 S ATOM 0 H CYS A 397 0.492 4.596 0.584 1.00 0.00 H new ATOM 0 HA CYS A 397 1.694 2.446 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.315 2.264 -0.303 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.362 3.645 -0.564 1.00 0.00 H new ATOM 95 N PRO A 398 3.643 3.657 3.165 1.00 0.00 N ATOM 96 CA PRO A 398 4.774 4.357 3.787 1.00 0.00 C ATOM 97 C PRO A 398 6.089 4.164 3.032 1.00 0.00 C ATOM 98 O PRO A 398 7.122 4.706 3.429 1.00 0.00 O ATOM 99 CB PRO A 398 4.857 3.715 5.171 1.00 0.00 C ATOM 100 CG PRO A 398 4.329 2.337 4.976 1.00 0.00 C ATOM 101 CD PRO A 398 3.264 2.444 3.918 1.00 0.00 C ATOM 0 HA PRO A 398 4.622 5.436 3.799 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.883 3.698 5.540 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.265 4.267 5.901 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.121 1.657 4.664 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.917 1.942 5.905 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.246 1.563 3.276 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.271 2.539 4.357 1.00 0.00 H new ATOM 109 N LYS A 399 6.054 3.391 1.951 1.00 0.00 N ATOM 110 CA LYS A 399 7.253 3.136 1.160 1.00 0.00 C ATOM 111 C LYS A 399 7.382 4.135 0.013 1.00 0.00 C ATOM 112 O LYS A 399 8.469 4.648 -0.254 1.00 0.00 O ATOM 113 CB LYS A 399 7.236 1.706 0.614 1.00 0.00 C ATOM 114 CG LYS A 399 8.145 0.755 1.374 1.00 0.00 C ATOM 115 CD LYS A 399 9.535 0.702 0.761 1.00 0.00 C ATOM 116 CE LYS A 399 10.207 2.065 0.783 1.00 0.00 C ATOM 117 NZ LYS A 399 11.545 2.036 0.131 1.00 0.00 N ATOM 0 H LYS A 399 5.212 2.932 1.604 1.00 0.00 H new ATOM 0 HA LYS A 399 8.117 3.257 1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.215 1.325 0.648 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.536 1.722 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.217 1.073 2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 399 7.709 -0.244 1.375 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.147 -0.015 1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.467 0.345 -0.267 1.00 0.00 H new ATOM 0 HE2 LYS A 399 9.572 2.791 0.275 1.00 0.00 H new ATOM 0 HE3 LYS A 399 10.313 2.401 1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.969 2.985 0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 12.160 1.362 0.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 11.442 1.741 -0.861 1.00 0.00 H new ATOM 131 N CYS A 400 6.271 4.405 -0.668 1.00 0.00 N ATOM 132 CA CYS A 400 6.278 5.342 -1.789 1.00 0.00 C ATOM 133 C CYS A 400 5.073 6.284 -1.748 1.00 0.00 C ATOM 134 O CYS A 400 4.810 7.004 -2.711 1.00 0.00 O ATOM 135 CB CYS A 400 6.293 4.579 -3.114 1.00 0.00 C ATOM 136 SG CYS A 400 4.918 3.424 -3.314 1.00 0.00 S ATOM 0 H CYS A 400 5.361 3.992 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 400 7.181 5.947 -1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.274 5.296 -3.934 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.231 4.029 -3.194 1.00 0.00 H new ATOM 141 N GLN A 401 4.348 6.282 -0.632 1.00 0.00 N ATOM 142 CA GLN A 401 3.177 7.143 -0.477 1.00 0.00 C ATOM 143 C GLN A 401 2.032 6.703 -1.390 1.00 0.00 C ATOM 144 O GLN A 401 1.052 7.429 -1.558 1.00 0.00 O ATOM 145 CB GLN A 401 3.543 8.600 -0.770 1.00 0.00 C ATOM 146 CG GLN A 401 4.843 9.045 -0.119 1.00 0.00 C ATOM 147 CD GLN A 401 4.728 9.164 1.388 1.00 0.00 C ATOM 148 OE1 GLN A 401 4.434 10.236 1.916 1.00 0.00 O ATOM 149 NE2 GLN A 401 4.962 8.061 2.088 1.00 0.00 N ATOM 0 H GLN A 401 4.550 5.695 0.177 1.00 0.00 H new ATOM 0 HA GLN A 401 2.840 7.056 0.556 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.622 8.736 -1.849 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.735 9.245 -0.425 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.631 8.333 -0.365 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.142 10.007 -0.534 1.00 0.00 H new ATOM 0 HE21 GLN A 401 5.203 7.194 1.608 1.00 0.00 H new ATOM 0 HE22 GLN A 401 4.901 8.080 3.106 1.00 0.00 H new ATOM 158 N TYR A 402 2.157 5.515 -1.978 1.00 0.00 N ATOM 159 CA TYR A 402 1.125 4.993 -2.867 1.00 0.00 C ATOM 160 C TYR A 402 -0.216 4.891 -2.143 1.00 0.00 C ATOM 161 O TYR A 402 -0.267 4.592 -0.950 1.00 0.00 O ATOM 162 CB TYR A 402 1.538 3.620 -3.408 1.00 0.00 C ATOM 163 CG TYR A 402 0.445 2.909 -4.176 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.161 3.246 -5.493 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.303 1.901 -3.581 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.838 2.600 -6.196 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.303 1.249 -4.277 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.567 1.601 -5.583 1.00 0.00 C ATOM 169 OH TYR A 402 -2.563 0.956 -6.279 1.00 0.00 O ATOM 0 H TYR A 402 2.960 4.899 -1.855 1.00 0.00 H new ATOM 0 HA TYR A 402 1.012 5.684 -3.702 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.405 3.742 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.851 2.991 -2.574 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.731 4.026 -5.976 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.100 1.622 -2.558 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.047 2.875 -7.219 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.875 0.467 -3.800 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.978 0.279 -5.704 1.00 0.00 H new ATOM 179 N GLN A 403 -1.297 5.142 -2.874 1.00 0.00 N ATOM 180 CA GLN A 403 -2.638 5.078 -2.303 1.00 0.00 C ATOM 181 C GLN A 403 -3.448 3.954 -2.943 1.00 0.00 C ATOM 182 O GLN A 403 -3.450 3.794 -4.164 1.00 0.00 O ATOM 183 CB GLN A 403 -3.359 6.416 -2.493 1.00 0.00 C ATOM 184 CG GLN A 403 -3.425 7.257 -1.228 1.00 0.00 C ATOM 185 CD GLN A 403 -4.662 8.134 -1.176 1.00 0.00 C ATOM 186 OE1 GLN A 403 -4.604 9.326 -1.478 1.00 0.00 O ATOM 187 NE2 GLN A 403 -5.789 7.547 -0.791 1.00 0.00 N ATOM 0 H GLN A 403 -1.271 5.392 -3.863 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.544 4.872 -1.237 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.851 6.985 -3.272 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.373 6.226 -2.846 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -3.413 6.600 -0.358 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -2.536 7.885 -1.166 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -5.791 6.556 -0.550 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -6.653 8.087 -0.736 1.00 0.00 H new ATOM 196 N ALA A 404 -4.135 3.177 -2.112 1.00 0.00 N ATOM 197 CA ALA A 404 -4.949 2.069 -2.599 1.00 0.00 C ATOM 198 C ALA A 404 -6.432 2.318 -2.340 1.00 0.00 C ATOM 199 O ALA A 404 -6.800 2.958 -1.356 1.00 0.00 O ATOM 200 CB ALA A 404 -4.510 0.766 -1.950 1.00 0.00 C ATOM 0 H ALA A 404 -4.144 3.294 -1.099 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.804 1.993 -3.677 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.126 -0.052 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.465 0.573 -2.192 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.623 0.842 -0.869 1.00 0.00 H new ATOM 206 N PRO A 405 -7.308 1.810 -3.225 1.00 0.00 N ATOM 207 CA PRO A 405 -8.760 1.978 -3.086 1.00 0.00 C ATOM 208 C PRO A 405 -9.318 1.239 -1.872 1.00 0.00 C ATOM 209 O PRO A 405 -10.459 1.463 -1.469 1.00 0.00 O ATOM 210 CB PRO A 405 -9.318 1.374 -4.378 1.00 0.00 C ATOM 211 CG PRO A 405 -8.266 0.429 -4.845 1.00 0.00 C ATOM 212 CD PRO A 405 -6.954 1.030 -4.425 1.00 0.00 C ATOM 0 HA PRO A 405 -9.033 3.023 -2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.261 0.858 -4.198 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.514 2.146 -5.122 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.403 -0.557 -4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.308 0.301 -5.927 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.213 0.263 -4.202 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.533 1.663 -5.206 1.00 0.00 H new ATOM 220 N ASP A 406 -8.506 0.359 -1.293 1.00 0.00 N ATOM 221 CA ASP A 406 -8.917 -0.409 -0.127 1.00 0.00 C ATOM 222 C ASP A 406 -7.702 -0.790 0.709 1.00 0.00 C ATOM 223 O ASP A 406 -6.608 -0.982 0.178 1.00 0.00 O ATOM 224 CB ASP A 406 -9.676 -1.667 -0.556 1.00 0.00 C ATOM 225 CG ASP A 406 -11.175 -1.527 -0.376 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.659 -0.378 -0.296 1.00 0.00 O ATOM 227 OD2 ASP A 406 -11.865 -2.566 -0.315 1.00 0.00 O ATOM 0 H ASP A 406 -7.558 0.161 -1.615 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.580 0.209 0.478 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.457 -1.881 -1.602 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.321 -2.518 0.025 1.00 0.00 H new ATOM 232 N MET A 407 -7.895 -0.893 2.018 1.00 0.00 N ATOM 233 CA MET A 407 -6.807 -1.245 2.919 1.00 0.00 C ATOM 234 C MET A 407 -6.208 -2.600 2.549 1.00 0.00 C ATOM 235 O MET A 407 -5.029 -2.854 2.796 1.00 0.00 O ATOM 236 CB MET A 407 -7.299 -1.262 4.368 1.00 0.00 C ATOM 237 CG MET A 407 -6.764 -0.109 5.204 1.00 0.00 C ATOM 238 SD MET A 407 -8.073 0.831 6.016 1.00 0.00 S ATOM 239 CE MET A 407 -7.754 0.440 7.735 1.00 0.00 C ATOM 0 H MET A 407 -8.792 -0.738 2.478 1.00 0.00 H new ATOM 0 HA MET A 407 -6.028 -0.489 2.820 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.389 -1.230 4.374 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.006 -2.204 4.832 1.00 0.00 H new ATOM 0 HG2 MET A 407 -6.081 -0.499 5.959 1.00 0.00 H new ATOM 0 HG3 MET A 407 -6.185 0.559 4.566 1.00 0.00 H new ATOM 0 HE1 MET A 407 -8.064 1.276 8.362 1.00 0.00 H new ATOM 0 HE2 MET A 407 -8.315 -0.452 8.015 1.00 0.00 H new ATOM 0 HE3 MET A 407 -6.689 0.257 7.875 1.00 0.00 H new ATOM 249 N ASP A 408 -7.025 -3.464 1.957 1.00 0.00 N ATOM 250 CA ASP A 408 -6.570 -4.789 1.554 1.00 0.00 C ATOM 251 C ASP A 408 -5.525 -4.689 0.448 1.00 0.00 C ATOM 252 O ASP A 408 -4.413 -5.201 0.584 1.00 0.00 O ATOM 253 CB ASP A 408 -7.751 -5.638 1.081 1.00 0.00 C ATOM 254 CG ASP A 408 -8.766 -5.881 2.183 1.00 0.00 C ATOM 255 OD1 ASP A 408 -8.357 -5.956 3.360 1.00 0.00 O ATOM 256 OD2 ASP A 408 -9.968 -5.998 1.866 1.00 0.00 O ATOM 0 H ASP A 408 -8.004 -3.271 1.746 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.114 -5.268 2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.240 -5.141 0.243 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.382 -6.595 0.712 1.00 0.00 H new ATOM 261 N THR A 409 -5.886 -4.024 -0.644 1.00 0.00 N ATOM 262 CA THR A 409 -4.974 -3.855 -1.770 1.00 0.00 C ATOM 263 C THR A 409 -3.708 -3.129 -1.331 1.00 0.00 C ATOM 264 O THR A 409 -2.611 -3.433 -1.798 1.00 0.00 O ATOM 265 CB THR A 409 -5.657 -3.079 -2.897 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.858 -3.720 -3.290 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.793 -2.928 -4.130 1.00 0.00 C ATOM 0 H THR A 409 -6.802 -3.594 -0.774 1.00 0.00 H new ATOM 0 HA THR A 409 -4.699 -4.844 -2.138 1.00 0.00 H new ATOM 0 HB THR A 409 -5.853 -2.088 -2.488 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.281 -3.208 -4.010 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.338 -2.368 -4.890 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.879 -2.393 -3.871 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.538 -3.914 -4.519 1.00 0.00 H new ATOM 275 N LEU A 410 -3.869 -2.170 -0.425 1.00 0.00 N ATOM 276 CA LEU A 410 -2.739 -1.405 0.083 1.00 0.00 C ATOM 277 C LEU A 410 -1.799 -2.305 0.878 1.00 0.00 C ATOM 278 O LEU A 410 -0.578 -2.217 0.742 1.00 0.00 O ATOM 279 CB LEU A 410 -3.229 -0.246 0.959 1.00 0.00 C ATOM 280 CG LEU A 410 -2.130 0.534 1.686 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.705 1.743 0.867 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.604 0.963 3.069 1.00 0.00 C ATOM 0 H LEU A 410 -4.771 -1.905 -0.029 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.192 -0.995 -0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.791 0.448 0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.923 -0.641 1.701 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.266 -0.120 1.808 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.923 2.286 1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.324 1.412 -0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.562 2.399 0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -1.810 1.516 3.571 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.483 1.600 2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -2.859 0.081 3.656 1.00 0.00 H new ATOM 294 N GLN A 411 -2.374 -3.178 1.700 1.00 0.00 N ATOM 295 CA GLN A 411 -1.581 -4.098 2.507 1.00 0.00 C ATOM 296 C GLN A 411 -0.809 -5.059 1.613 1.00 0.00 C ATOM 297 O GLN A 411 0.293 -5.488 1.952 1.00 0.00 O ATOM 298 CB GLN A 411 -2.479 -4.880 3.468 1.00 0.00 C ATOM 299 CG GLN A 411 -2.968 -4.058 4.649 1.00 0.00 C ATOM 300 CD GLN A 411 -4.262 -4.590 5.233 1.00 0.00 C ATOM 301 OE1 GLN A 411 -4.885 -5.492 4.672 1.00 0.00 O ATOM 302 NE2 GLN A 411 -4.675 -4.032 6.364 1.00 0.00 N ATOM 0 H GLN A 411 -3.382 -3.267 1.824 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.870 -3.515 3.092 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.341 -5.260 2.919 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -1.931 -5.746 3.841 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.201 -4.049 5.423 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -3.114 -3.025 4.333 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -4.127 -3.287 6.795 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -5.540 -4.348 6.802 1.00 0.00 H new ATOM 311 N ILE A 412 -1.389 -5.380 0.463 1.00 0.00 N ATOM 312 CA ILE A 412 -0.744 -6.272 -0.487 1.00 0.00 C ATOM 313 C ILE A 412 0.344 -5.520 -1.243 1.00 0.00 C ATOM 314 O ILE A 412 1.389 -6.079 -1.576 1.00 0.00 O ATOM 315 CB ILE A 412 -1.760 -6.856 -1.492 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.900 -7.552 -0.745 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.074 -7.827 -2.445 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.164 -7.692 -1.566 1.00 0.00 C ATOM 0 H ILE A 412 -2.303 -5.036 0.168 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.305 -7.098 0.073 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.176 -6.038 -2.080 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.568 -8.542 -0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.126 -6.991 0.162 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.807 -8.228 -3.146 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.293 -7.304 -2.997 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.631 -8.644 -1.875 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.929 -8.194 -0.974 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.520 -6.704 -1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.954 -8.279 -2.460 1.00 0.00 H new ATOM 330 N HIS A 413 0.089 -4.240 -1.495 1.00 0.00 N ATOM 331 CA HIS A 413 1.040 -3.388 -2.196 1.00 0.00 C ATOM 332 C HIS A 413 2.289 -3.164 -1.347 1.00 0.00 C ATOM 333 O HIS A 413 3.411 -3.262 -1.841 1.00 0.00 O ATOM 334 CB HIS A 413 0.384 -2.046 -2.541 1.00 0.00 C ATOM 335 CG HIS A 413 1.335 -1.031 -3.098 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.731 -0.990 -4.417 1.00 0.00 N ATOM 337 CD2 HIS A 413 1.966 0.004 -2.486 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.572 0.043 -4.561 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.747 0.679 -3.419 1.00 0.00 N ATOM 0 H HIS A 413 -0.774 -3.769 -1.222 1.00 0.00 H new ATOM 0 HA HIS A 413 1.339 -3.885 -3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.413 -2.218 -3.264 1.00 0.00 H new ATOM 0 HB3 HIS A 413 -0.082 -1.639 -1.644 1.00 0.00 H new ATOM 0 HD1 HIS A 413 1.436 -1.632 -5.153 1.00 0.00 H new ATOM 0 HD2 HIS A 413 1.876 0.262 -1.441 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.045 0.319 -5.492 1.00 0.00 H new ATOM 347 N VAL A 414 2.085 -2.858 -0.066 1.00 0.00 N ATOM 348 CA VAL A 414 3.201 -2.617 0.845 1.00 0.00 C ATOM 349 C VAL A 414 3.966 -3.901 1.139 1.00 0.00 C ATOM 350 O VAL A 414 5.189 -3.889 1.274 1.00 0.00 O ATOM 351 CB VAL A 414 2.733 -2.001 2.179 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.529 -0.501 2.034 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.462 -2.674 2.678 1.00 0.00 C ATOM 0 H VAL A 414 1.163 -2.772 0.361 1.00 0.00 H new ATOM 0 HA VAL A 414 3.858 -1.909 0.340 1.00 0.00 H new ATOM 0 HB VAL A 414 3.513 -2.171 2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.199 -0.085 2.986 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.468 -0.033 1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.773 -0.309 1.272 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.155 -2.219 3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.670 -2.549 1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.649 -3.737 2.832 1.00 0.00 H new ATOM 363 N MET A 415 3.239 -5.006 1.240 1.00 0.00 N ATOM 364 CA MET A 415 3.847 -6.303 1.527 1.00 0.00 C ATOM 365 C MET A 415 4.971 -6.619 0.543 1.00 0.00 C ATOM 366 O MET A 415 5.881 -7.387 0.857 1.00 0.00 O ATOM 367 CB MET A 415 2.786 -7.406 1.479 1.00 0.00 C ATOM 368 CG MET A 415 2.711 -8.231 2.753 1.00 0.00 C ATOM 369 SD MET A 415 3.571 -9.810 2.612 1.00 0.00 S ATOM 370 CE MET A 415 2.331 -10.931 3.254 1.00 0.00 C ATOM 0 H MET A 415 2.226 -5.032 1.128 1.00 0.00 H new ATOM 0 HA MET A 415 4.275 -6.258 2.528 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.812 -6.954 1.290 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.999 -8.068 0.639 1.00 0.00 H new ATOM 0 HG2 MET A 415 3.141 -7.660 3.576 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.666 -8.412 3.002 1.00 0.00 H new ATOM 0 HE1 MET A 415 2.716 -11.951 3.231 1.00 0.00 H new ATOM 0 HE2 MET A 415 2.090 -10.657 4.281 1.00 0.00 H new ATOM 0 HE3 MET A 415 1.432 -10.869 2.641 1.00 0.00 H new ATOM 380 N GLU A 416 4.905 -6.031 -0.648 1.00 0.00 N ATOM 381 CA GLU A 416 5.922 -6.267 -1.669 1.00 0.00 C ATOM 382 C GLU A 416 6.630 -4.973 -2.066 1.00 0.00 C ATOM 383 O GLU A 416 7.784 -4.998 -2.494 1.00 0.00 O ATOM 384 CB GLU A 416 5.293 -6.919 -2.901 1.00 0.00 C ATOM 385 CG GLU A 416 6.060 -8.131 -3.405 1.00 0.00 C ATOM 386 CD GLU A 416 6.360 -8.059 -4.890 1.00 0.00 C ATOM 387 OE1 GLU A 416 5.643 -7.328 -5.605 1.00 0.00 O ATOM 388 OE2 GLU A 416 7.311 -8.733 -5.337 1.00 0.00 O ATOM 0 H GLU A 416 4.162 -5.391 -0.929 1.00 0.00 H new ATOM 0 HA GLU A 416 6.667 -6.940 -1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.272 -7.218 -2.662 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.230 -6.181 -3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.996 -8.218 -2.853 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.483 -9.032 -3.199 1.00 0.00 H new ATOM 395 N CYS A 417 5.940 -3.844 -1.926 1.00 0.00 N ATOM 396 CA CYS A 417 6.522 -2.552 -2.275 1.00 0.00 C ATOM 397 C CYS A 417 7.811 -2.307 -1.501 1.00 0.00 C ATOM 398 O CYS A 417 8.676 -1.550 -1.943 1.00 0.00 O ATOM 399 CB CYS A 417 5.528 -1.420 -1.999 1.00 0.00 C ATOM 400 SG CYS A 417 6.164 0.226 -2.392 1.00 0.00 S ATOM 0 H CYS A 417 4.983 -3.798 -1.576 1.00 0.00 H new ATOM 0 HA CYS A 417 6.754 -2.569 -3.340 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.622 -1.596 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.244 -1.447 -0.947 1.00 0.00 H new ATOM 405 N ILE A 418 7.936 -2.947 -0.345 1.00 0.00 N ATOM 406 CA ILE A 418 9.122 -2.791 0.482 1.00 0.00 C ATOM 407 C ILE A 418 10.242 -3.712 0.010 1.00 0.00 C ATOM 408 O ILE A 418 10.079 -4.931 -0.032 1.00 0.00 O ATOM 409 CB ILE A 418 8.830 -3.082 1.968 1.00 0.00 C ATOM 410 CG1 ILE A 418 7.481 -2.494 2.394 1.00 0.00 C ATOM 411 CG2 ILE A 418 9.945 -2.517 2.830 1.00 0.00 C ATOM 412 CD1 ILE A 418 6.758 -3.332 3.426 1.00 0.00 C ATOM 0 H ILE A 418 7.232 -3.577 0.039 1.00 0.00 H new ATOM 0 HA ILE A 418 9.434 -1.751 0.383 1.00 0.00 H new ATOM 0 HB ILE A 418 8.781 -4.163 2.103 1.00 0.00 H new ATOM 0 HG12 ILE A 418 7.640 -1.494 2.796 1.00 0.00 H new ATOM 0 HG13 ILE A 418 6.846 -2.387 1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 418 9.735 -2.725 3.879 1.00 0.00 H new ATOM 0 HG22 ILE A 418 10.891 -2.981 2.551 1.00 0.00 H new ATOM 0 HG23 ILE A 418 10.011 -1.439 2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 418 5.811 -2.857 3.682 1.00 0.00 H new ATOM 0 HD12 ILE A 418 6.568 -4.325 3.020 1.00 0.00 H new ATOM 0 HD13 ILE A 418 7.374 -3.418 4.321 1.00 0.00 H new ATOM 424 N GLU A 419 11.377 -3.121 -0.345 1.00 0.00 N ATOM 425 CA GLU A 419 12.525 -3.889 -0.814 1.00 0.00 C ATOM 426 C GLU A 419 13.472 -4.212 0.337 1.00 0.00 C ATOM 427 O GLU A 419 13.874 -5.388 0.459 1.00 0.00 O ATOM 428 CB GLU A 419 13.271 -3.117 -1.902 1.00 0.00 C ATOM 429 CG GLU A 419 13.781 -1.760 -1.444 1.00 0.00 C ATOM 430 CD GLU A 419 15.280 -1.607 -1.622 1.00 0.00 C ATOM 431 OE1 GLU A 419 16.011 -2.589 -1.375 1.00 0.00 O ATOM 432 OE2 GLU A 419 15.722 -0.505 -2.009 1.00 0.00 O ATOM 433 OXT GLU A 419 13.804 -3.286 1.106 1.00 0.00 O ATOM 0 H GLU A 419 11.527 -2.113 -0.317 1.00 0.00 H new ATOM 0 HA GLU A 419 12.157 -4.826 -1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 419 14.114 -3.715 -2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 419 12.608 -2.977 -2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 419 13.271 -0.977 -2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 419 13.528 -1.617 -0.394 1.00 0.00 H new TER 440 GLU A 419 HETATM 441 ZN ZN A1420 4.220 1.467 -2.256 1.00 0.00 ZN