USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 Set 1.1: A 397 CYS SG : rot -111:sc= -3.21 USER MOD Set 1.2: A 400 CYS SG : rot -106:sc= 0.859 USER MOD Set 1.3: A 413 HIS : no HD1:sc= 0.792 K(o=-1.5,f=-8.8!) USER MOD Set 1.4: A 417 CYS SG : rot -148:sc= 0.104 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= -0.937 K(o=-0.94,f=-0.4) 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 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0.031 USER MOD Single : A 411 GLN : amide:sc= 0 X(o=0,f=0.047) USER MOD Single : A 415 MET CE :methyl -156:sc= -0.105 (180deg=-0.505) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.792 4.288 4.090 1.00 0.00 N ATOM 55 CA PHE A 395 -4.622 3.723 2.756 1.00 0.00 C ATOM 56 C PHE A 395 -3.459 4.391 2.029 1.00 0.00 C ATOM 57 O PHE A 395 -3.553 4.701 0.840 1.00 0.00 O ATOM 58 CB PHE A 395 -5.907 3.882 1.943 1.00 0.00 C ATOM 59 CG PHE A 395 -7.134 3.386 2.653 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.722 4.138 3.657 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.698 2.165 2.318 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.851 3.683 4.312 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.827 1.705 2.970 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.403 2.464 3.969 1.00 0.00 C ATOM 0 HA PHE A 395 -4.400 2.661 2.863 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.042 4.935 1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.800 3.344 1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.293 5.091 3.931 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.250 1.566 1.539 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.301 4.280 5.091 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.258 0.753 2.698 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.283 2.105 4.481 1.00 0.00 H new ATOM 74 N CYS A 396 -2.365 4.612 2.749 1.00 0.00 N ATOM 75 CA CYS A 396 -1.186 5.246 2.171 1.00 0.00 C ATOM 76 C CYS A 396 0.068 4.415 2.431 1.00 0.00 C ATOM 77 O CYS A 396 0.368 4.064 3.572 1.00 0.00 O ATOM 78 CB CYS A 396 -1.008 6.655 2.743 1.00 0.00 C ATOM 79 SG CYS A 396 -1.493 7.978 1.610 1.00 0.00 S ATOM 0 H CYS A 396 -2.270 4.362 3.733 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.334 5.313 1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.595 6.741 3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 396 0.037 6.794 3.020 1.00 0.00 H new ATOM 0 HG CYS A 396 -1.309 9.130 2.184 1.00 0.00 H new ATOM 85 N CYS A 397 0.799 4.110 1.363 1.00 0.00 N ATOM 86 CA CYS A 397 2.025 3.327 1.471 1.00 0.00 C ATOM 87 C CYS A 397 3.173 4.195 1.987 1.00 0.00 C ATOM 88 O CYS A 397 3.494 5.221 1.392 1.00 0.00 O ATOM 89 CB CYS A 397 2.389 2.731 0.108 1.00 0.00 C ATOM 90 SG CYS A 397 3.819 1.626 0.136 1.00 0.00 S ATOM 0 H CYS A 397 0.563 4.394 0.412 1.00 0.00 H new ATOM 0 HA CYS A 397 1.857 2.517 2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.529 2.183 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.587 3.545 -0.590 1.00 0.00 H new ATOM 0 HG CYS A 397 4.810 2.183 -0.495 1.00 0.00 H new ATOM 95 N PRO A 398 3.809 3.802 3.105 1.00 0.00 N ATOM 96 CA PRO A 398 4.920 4.565 3.685 1.00 0.00 C ATOM 97 C PRO A 398 6.198 4.472 2.855 1.00 0.00 C ATOM 98 O PRO A 398 7.169 5.182 3.116 1.00 0.00 O ATOM 99 CB PRO A 398 5.123 3.907 5.051 1.00 0.00 C ATOM 100 CG PRO A 398 4.634 2.512 4.873 1.00 0.00 C ATOM 101 CD PRO A 398 3.496 2.593 3.893 1.00 0.00 C ATOM 0 HA PRO A 398 4.696 5.631 3.733 1.00 0.00 H new ATOM 0 HB2 PRO A 398 6.172 3.925 5.347 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.563 4.427 5.828 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.427 1.866 4.497 1.00 0.00 H new ATOM 0 HG3 PRO A 398 4.302 2.091 5.822 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.444 1.705 3.263 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.535 2.681 4.400 1.00 0.00 H new ATOM 109 N LYS A 399 6.196 3.592 1.859 1.00 0.00 N ATOM 110 CA LYS A 399 7.362 3.406 1.001 1.00 0.00 C ATOM 111 C LYS A 399 7.373 4.396 -0.163 1.00 0.00 C ATOM 112 O LYS A 399 8.410 4.977 -0.479 1.00 0.00 O ATOM 113 CB LYS A 399 7.402 1.972 0.467 1.00 0.00 C ATOM 114 CG LYS A 399 8.450 1.100 1.140 1.00 0.00 C ATOM 115 CD LYS A 399 9.853 1.643 0.919 1.00 0.00 C ATOM 116 CE LYS A 399 10.835 0.531 0.583 1.00 0.00 C ATOM 117 NZ LYS A 399 11.802 0.941 -0.473 1.00 0.00 N ATOM 0 H LYS A 399 5.401 2.997 1.626 1.00 0.00 H new ATOM 0 HA LYS A 399 8.249 3.593 1.607 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.421 1.516 0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.597 1.998 -0.605 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.245 1.043 2.209 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.386 0.085 0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 399 9.838 2.373 0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 399 10.187 2.166 1.815 1.00 0.00 H new ATOM 0 HE2 LYS A 399 11.380 0.245 1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 399 10.286 -0.349 0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 12.453 0.155 -0.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 11.284 1.190 -1.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 12.345 1.765 -0.145 1.00 0.00 H new ATOM 131 N CYS A 400 6.223 4.575 -0.809 1.00 0.00 N ATOM 132 CA CYS A 400 6.128 5.486 -1.947 1.00 0.00 C ATOM 133 C CYS A 400 4.875 6.359 -1.881 1.00 0.00 C ATOM 134 O CYS A 400 4.509 7.003 -2.864 1.00 0.00 O ATOM 135 CB CYS A 400 6.131 4.691 -3.252 1.00 0.00 C ATOM 136 SG CYS A 400 4.973 3.303 -3.268 1.00 0.00 S ATOM 0 H CYS A 400 5.351 4.106 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 400 6.995 6.146 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 400 5.889 5.363 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.137 4.314 -3.434 1.00 0.00 H new ATOM 0 HG CYS A 400 5.631 2.187 -3.160 1.00 0.00 H new ATOM 141 N GLN A 401 4.220 6.383 -0.725 1.00 0.00 N ATOM 142 CA GLN A 401 3.011 7.183 -0.552 1.00 0.00 C ATOM 143 C GLN A 401 1.917 6.747 -1.526 1.00 0.00 C ATOM 144 O GLN A 401 0.976 7.496 -1.790 1.00 0.00 O ATOM 145 CB GLN A 401 3.325 8.667 -0.754 1.00 0.00 C ATOM 146 CG GLN A 401 3.731 9.383 0.526 1.00 0.00 C ATOM 147 CD GLN A 401 2.596 9.477 1.527 1.00 0.00 C ATOM 148 OE1 GLN A 401 1.843 10.451 1.539 1.00 0.00 O ATOM 149 NE2 GLN A 401 2.469 8.463 2.375 1.00 0.00 N ATOM 0 H GLN A 401 4.504 5.860 0.104 1.00 0.00 H new ATOM 0 HA GLN A 401 2.648 7.027 0.464 1.00 0.00 H new ATOM 0 HB2 GLN A 401 4.128 8.764 -1.485 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.449 9.161 -1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 401 4.570 8.857 0.982 1.00 0.00 H new ATOM 0 HG3 GLN A 401 4.079 10.387 0.282 1.00 0.00 H new ATOM 0 HE21 GLN A 401 3.116 7.676 2.329 1.00 0.00 H new ATOM 0 HE22 GLN A 401 1.725 8.471 3.072 1.00 0.00 H new ATOM 158 N TYR A 402 2.046 5.534 -2.056 1.00 0.00 N ATOM 159 CA TYR A 402 1.069 5.000 -2.998 1.00 0.00 C ATOM 160 C TYR A 402 -0.324 4.960 -2.373 1.00 0.00 C ATOM 161 O TYR A 402 -0.489 4.551 -1.223 1.00 0.00 O ATOM 162 CB TYR A 402 1.489 3.597 -3.449 1.00 0.00 C ATOM 163 CG TYR A 402 0.398 2.820 -4.156 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.172 2.980 -5.517 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.404 1.924 -3.458 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.823 2.271 -6.163 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.400 1.211 -4.098 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.605 1.388 -5.450 1.00 0.00 C ATOM 169 OH TYR A 402 -2.596 0.681 -6.090 1.00 0.00 O ATOM 0 H TYR A 402 2.819 4.902 -1.848 1.00 0.00 H new ATOM 0 HA TYR A 402 1.033 5.657 -3.867 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.348 3.683 -4.115 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.817 3.030 -2.578 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.784 3.670 -6.080 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.246 1.783 -2.399 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -0.987 2.408 -7.222 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -2.015 0.519 -3.542 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.054 0.102 -5.445 1.00 0.00 H new ATOM 179 N GLN A 403 -1.322 5.386 -3.141 1.00 0.00 N ATOM 180 CA GLN A 403 -2.701 5.397 -2.666 1.00 0.00 C ATOM 181 C GLN A 403 -3.379 4.059 -2.945 1.00 0.00 C ATOM 182 O GLN A 403 -3.085 3.399 -3.942 1.00 0.00 O ATOM 183 CB GLN A 403 -3.482 6.532 -3.334 1.00 0.00 C ATOM 184 CG GLN A 403 -4.321 7.345 -2.363 1.00 0.00 C ATOM 185 CD GLN A 403 -5.733 7.582 -2.864 1.00 0.00 C ATOM 186 OE1 GLN A 403 -6.528 6.649 -2.979 1.00 0.00 O ATOM 187 NE2 GLN A 403 -6.050 8.835 -3.168 1.00 0.00 N ATOM 0 H GLN A 403 -1.202 5.728 -4.094 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.691 5.560 -1.588 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.781 7.196 -3.840 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.133 6.112 -4.101 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -4.362 6.828 -1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -3.837 8.305 -2.187 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -5.359 9.577 -3.057 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -6.984 9.055 -3.512 1.00 0.00 H new ATOM 196 N ALA A 404 -4.283 3.660 -2.056 1.00 0.00 N ATOM 197 CA ALA A 404 -4.997 2.398 -2.208 1.00 0.00 C ATOM 198 C ALA A 404 -6.502 2.587 -2.038 1.00 0.00 C ATOM 199 O ALA A 404 -6.946 3.336 -1.167 1.00 0.00 O ATOM 200 CB ALA A 404 -4.477 1.380 -1.209 1.00 0.00 C ATOM 0 H ALA A 404 -4.538 4.192 -1.224 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.819 2.029 -3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.017 0.441 -1.331 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.414 1.212 -1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.626 1.755 -0.196 1.00 0.00 H new ATOM 206 N PRO A 405 -7.312 1.903 -2.866 1.00 0.00 N ATOM 207 CA PRO A 405 -8.773 1.998 -2.797 1.00 0.00 C ATOM 208 C PRO A 405 -9.348 1.239 -1.604 1.00 0.00 C ATOM 209 O PRO A 405 -10.506 1.429 -1.234 1.00 0.00 O ATOM 210 CB PRO A 405 -9.226 1.356 -4.106 1.00 0.00 C ATOM 211 CG PRO A 405 -8.152 0.380 -4.438 1.00 0.00 C ATOM 212 CD PRO A 405 -6.868 0.982 -3.931 1.00 0.00 C ATOM 0 HA PRO A 405 -9.111 3.026 -2.668 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.190 0.861 -3.992 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.342 2.101 -4.893 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.343 -0.584 -3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.103 0.206 -5.513 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.193 0.219 -3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.334 1.510 -4.721 1.00 0.00 H new ATOM 220 N ASP A 406 -8.529 0.379 -1.005 1.00 0.00 N ATOM 221 CA ASP A 406 -8.950 -0.408 0.144 1.00 0.00 C ATOM 222 C ASP A 406 -7.741 -0.805 0.981 1.00 0.00 C ATOM 223 O ASP A 406 -6.602 -0.709 0.523 1.00 0.00 O ATOM 224 CB ASP A 406 -9.704 -1.658 -0.312 1.00 0.00 C ATOM 225 CG ASP A 406 -10.420 -2.351 0.831 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.082 -1.653 1.627 1.00 0.00 O ATOM 227 OD2 ASP A 406 -10.317 -3.592 0.931 1.00 0.00 O ATOM 0 H ASP A 406 -7.567 0.211 -1.300 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.618 0.200 0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -10.429 -1.382 -1.077 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.003 -2.354 -0.773 1.00 0.00 H new ATOM 232 N MET A 407 -7.990 -1.246 2.205 1.00 0.00 N ATOM 233 CA MET A 407 -6.910 -1.648 3.095 1.00 0.00 C ATOM 234 C MET A 407 -6.255 -2.939 2.610 1.00 0.00 C ATOM 235 O MET A 407 -5.071 -3.172 2.854 1.00 0.00 O ATOM 236 CB MET A 407 -7.432 -1.829 4.521 1.00 0.00 C ATOM 237 CG MET A 407 -8.242 -0.646 5.028 1.00 0.00 C ATOM 238 SD MET A 407 -9.039 -0.977 6.612 1.00 0.00 S ATOM 239 CE MET A 407 -7.711 -0.589 7.749 1.00 0.00 C ATOM 0 H MET A 407 -8.925 -1.335 2.603 1.00 0.00 H new ATOM 0 HA MET A 407 -6.159 -0.858 3.091 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.050 -2.726 4.561 1.00 0.00 H new ATOM 0 HB3 MET A 407 -6.587 -1.994 5.190 1.00 0.00 H new ATOM 0 HG2 MET A 407 -7.588 0.220 5.129 1.00 0.00 H new ATOM 0 HG3 MET A 407 -9.002 -0.388 4.290 1.00 0.00 H new ATOM 0 HE1 MET A 407 -8.051 -0.745 8.773 1.00 0.00 H new ATOM 0 HE2 MET A 407 -6.858 -1.237 7.547 1.00 0.00 H new ATOM 0 HE3 MET A 407 -7.414 0.452 7.620 1.00 0.00 H new ATOM 249 N ASP A 408 -7.030 -3.773 1.925 1.00 0.00 N ATOM 250 CA ASP A 408 -6.519 -5.038 1.410 1.00 0.00 C ATOM 251 C ASP A 408 -5.496 -4.800 0.304 1.00 0.00 C ATOM 252 O ASP A 408 -4.359 -5.265 0.388 1.00 0.00 O ATOM 253 CB ASP A 408 -7.667 -5.901 0.882 1.00 0.00 C ATOM 254 CG ASP A 408 -7.453 -7.377 1.152 1.00 0.00 C ATOM 255 OD1 ASP A 408 -6.340 -7.875 0.883 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.399 -8.035 1.633 1.00 0.00 O ATOM 0 H ASP A 408 -8.012 -3.596 1.714 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.028 -5.563 2.229 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.601 -5.582 1.345 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.773 -5.743 -0.191 1.00 0.00 H new ATOM 261 N THR A 409 -5.904 -4.069 -0.728 1.00 0.00 N ATOM 262 CA THR A 409 -5.019 -3.764 -1.847 1.00 0.00 C ATOM 263 C THR A 409 -3.749 -3.080 -1.358 1.00 0.00 C ATOM 264 O THR A 409 -2.660 -3.315 -1.883 1.00 0.00 O ATOM 265 CB THR A 409 -5.734 -2.876 -2.865 1.00 0.00 C ATOM 266 OG1 THR A 409 -7.094 -3.253 -2.995 1.00 0.00 O ATOM 267 CG2 THR A 409 -5.112 -2.922 -4.244 1.00 0.00 C ATOM 0 H THR A 409 -6.842 -3.677 -0.813 1.00 0.00 H new ATOM 0 HA THR A 409 -4.744 -4.702 -2.329 1.00 0.00 H new ATOM 0 HB THR A 409 -5.641 -1.862 -2.476 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.534 -2.671 -3.650 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.669 -2.269 -4.916 1.00 0.00 H new ATOM 0 HG22 THR A 409 -4.076 -2.586 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 409 -5.142 -3.944 -4.623 1.00 0.00 H new ATOM 275 N LEU A 410 -3.896 -2.233 -0.345 1.00 0.00 N ATOM 276 CA LEU A 410 -2.763 -1.514 0.222 1.00 0.00 C ATOM 277 C LEU A 410 -1.772 -2.486 0.855 1.00 0.00 C ATOM 278 O LEU A 410 -0.567 -2.396 0.623 1.00 0.00 O ATOM 279 CB LEU A 410 -3.245 -0.501 1.263 1.00 0.00 C ATOM 280 CG LEU A 410 -2.141 0.185 2.071 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.495 1.296 1.257 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.700 0.733 3.376 1.00 0.00 C ATOM 0 H LEU A 410 -4.790 -2.028 0.100 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.258 -0.980 -0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.830 0.266 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.917 -1.009 1.955 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.376 -0.555 2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.713 1.772 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.060 0.877 0.350 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.249 2.036 0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -1.902 1.218 3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.484 1.459 3.160 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.115 -0.084 3.966 1.00 0.00 H new ATOM 294 N GLN A 411 -2.287 -3.416 1.655 1.00 0.00 N ATOM 295 CA GLN A 411 -1.440 -4.402 2.317 1.00 0.00 C ATOM 296 C GLN A 411 -0.711 -5.258 1.290 1.00 0.00 C ATOM 297 O GLN A 411 0.424 -5.680 1.512 1.00 0.00 O ATOM 298 CB GLN A 411 -2.276 -5.289 3.243 1.00 0.00 C ATOM 299 CG GLN A 411 -2.694 -4.599 4.531 1.00 0.00 C ATOM 300 CD GLN A 411 -3.730 -5.390 5.306 1.00 0.00 C ATOM 301 OE1 GLN A 411 -4.897 -5.004 5.379 1.00 0.00 O ATOM 302 NE2 GLN A 411 -3.308 -6.506 5.890 1.00 0.00 N ATOM 0 H GLN A 411 -3.282 -3.507 1.859 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.700 -3.870 2.915 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.168 -5.617 2.710 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -1.704 -6.184 3.489 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -1.816 -4.445 5.158 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -3.095 -3.613 4.297 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -2.332 -6.789 5.804 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -3.960 -7.080 6.424 1.00 0.00 H new ATOM 311 N ILE A 412 -1.367 -5.501 0.162 1.00 0.00 N ATOM 312 CA ILE A 412 -0.774 -6.295 -0.903 1.00 0.00 C ATOM 313 C ILE A 412 0.340 -5.513 -1.587 1.00 0.00 C ATOM 314 O ILE A 412 1.369 -6.074 -1.964 1.00 0.00 O ATOM 315 CB ILE A 412 -1.826 -6.709 -1.951 1.00 0.00 C ATOM 316 CG1 ILE A 412 -3.014 -7.394 -1.271 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.207 -7.628 -2.995 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.329 -7.174 -1.985 1.00 0.00 C ATOM 0 H ILE A 412 -2.307 -5.160 -0.037 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.364 -7.198 -0.450 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.185 -5.811 -2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.819 -8.465 -1.209 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.099 -7.025 -0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.964 -7.910 -3.726 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.391 -7.109 -3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.821 -8.524 -2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -5.126 -7.688 -1.447 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.548 -6.107 -2.024 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.263 -7.568 -2.999 1.00 0.00 H new ATOM 330 N HIS A 413 0.127 -4.209 -1.735 1.00 0.00 N ATOM 331 CA HIS A 413 1.112 -3.341 -2.363 1.00 0.00 C ATOM 332 C HIS A 413 2.364 -3.234 -1.498 1.00 0.00 C ATOM 333 O HIS A 413 3.483 -3.374 -1.990 1.00 0.00 O ATOM 334 CB HIS A 413 0.518 -1.950 -2.606 1.00 0.00 C ATOM 335 CG HIS A 413 1.515 -0.947 -3.103 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.869 -0.804 -4.426 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.243 -0.028 -2.419 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.781 0.174 -4.503 1.00 0.00 C ATOM 339 NE2 HIS A 413 3.042 0.679 -3.313 1.00 0.00 N ATOM 0 H HIS A 413 -0.720 -3.732 -1.428 1.00 0.00 H new ATOM 0 HA HIS A 413 1.391 -3.777 -3.322 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.293 -2.032 -3.330 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.080 -1.584 -1.677 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.208 0.130 -1.351 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.243 0.506 -5.421 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.694 1.432 -3.093 1.00 0.00 H new ATOM 347 N VAL A 414 2.169 -2.984 -0.205 1.00 0.00 N ATOM 348 CA VAL A 414 3.289 -2.858 0.723 1.00 0.00 C ATOM 349 C VAL A 414 3.963 -4.201 0.962 1.00 0.00 C ATOM 350 O VAL A 414 5.178 -4.273 1.145 1.00 0.00 O ATOM 351 CB VAL A 414 2.859 -2.271 2.083 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.841 -0.752 2.027 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.503 -2.814 2.513 1.00 0.00 C ATOM 0 H VAL A 414 1.250 -2.865 0.222 1.00 0.00 H new ATOM 0 HA VAL A 414 3.993 -2.171 0.252 1.00 0.00 H new ATOM 0 HB VAL A 414 3.591 -2.579 2.830 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.535 -0.356 2.995 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.838 -0.385 1.783 1.00 0.00 H new ATOM 0 HG13 VAL A 414 2.137 -0.424 1.262 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.227 -2.382 3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.753 -2.550 1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.558 -3.899 2.605 1.00 0.00 H new ATOM 363 N MET A 415 3.170 -5.265 0.957 1.00 0.00 N ATOM 364 CA MET A 415 3.693 -6.610 1.175 1.00 0.00 C ATOM 365 C MET A 415 4.841 -6.911 0.215 1.00 0.00 C ATOM 366 O MET A 415 5.702 -7.742 0.504 1.00 0.00 O ATOM 367 CB MET A 415 2.580 -7.646 1.000 1.00 0.00 C ATOM 368 CG MET A 415 1.918 -8.055 2.306 1.00 0.00 C ATOM 369 SD MET A 415 2.342 -9.736 2.805 1.00 0.00 S ATOM 370 CE MET A 415 1.586 -10.683 1.487 1.00 0.00 C ATOM 0 H MET A 415 2.162 -5.224 0.805 1.00 0.00 H new ATOM 0 HA MET A 415 4.074 -6.664 2.195 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.822 -7.242 0.329 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.993 -8.532 0.518 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.215 -7.361 3.092 1.00 0.00 H new ATOM 0 HG3 MET A 415 0.836 -7.973 2.201 1.00 0.00 H new ATOM 0 HE1 MET A 415 1.379 -11.694 1.838 1.00 0.00 H new ATOM 0 HE2 MET A 415 0.654 -10.206 1.185 1.00 0.00 H new ATOM 0 HE3 MET A 415 2.264 -10.726 0.635 1.00 0.00 H new ATOM 380 N GLU A 416 4.848 -6.230 -0.927 1.00 0.00 N ATOM 381 CA GLU A 416 5.892 -6.424 -1.927 1.00 0.00 C ATOM 382 C GLU A 416 6.717 -5.152 -2.123 1.00 0.00 C ATOM 383 O GLU A 416 7.839 -5.205 -2.627 1.00 0.00 O ATOM 384 CB GLU A 416 5.276 -6.857 -3.260 1.00 0.00 C ATOM 385 CG GLU A 416 5.241 -8.365 -3.454 1.00 0.00 C ATOM 386 CD GLU A 416 5.882 -8.802 -4.757 1.00 0.00 C ATOM 387 OE1 GLU A 416 7.027 -8.379 -5.025 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.240 -9.565 -5.508 1.00 0.00 O ATOM 0 H GLU A 416 4.142 -5.539 -1.183 1.00 0.00 H new ATOM 0 HA GLU A 416 6.557 -7.209 -1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.260 -6.467 -3.325 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.843 -6.407 -4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 416 5.755 -8.846 -2.622 1.00 0.00 H new ATOM 0 HG3 GLU A 416 4.206 -8.706 -3.430 1.00 0.00 H new ATOM 395 N CYS A 417 6.158 -4.012 -1.727 1.00 0.00 N ATOM 396 CA CYS A 417 6.848 -2.735 -1.866 1.00 0.00 C ATOM 397 C CYS A 417 7.957 -2.593 -0.831 1.00 0.00 C ATOM 398 O CYS A 417 9.130 -2.448 -1.175 1.00 0.00 O ATOM 399 CB CYS A 417 5.856 -1.577 -1.728 1.00 0.00 C ATOM 400 SG CYS A 417 6.495 0.017 -2.291 1.00 0.00 S ATOM 0 H CYS A 417 5.230 -3.947 -1.308 1.00 0.00 H new ATOM 0 HA CYS A 417 7.299 -2.705 -2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.956 -1.815 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.561 -1.489 -0.682 1.00 0.00 H new ATOM 0 HG CYS A 417 5.969 0.971 -1.581 1.00 0.00 H new