USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=6 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 -144:sc= -2.54 USER MOD Set 1.2: A 400 CYS SG : rot -103:sc= 0.431 USER MOD Set 1.3: A 413 HIS : no HD1:sc= 0.154 K(o=-1.1,f=-9.6!) USER MOD Set 1.4: A 417 CYS SG : rot -19:sc= 0.844 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 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0.00696 USER MOD Single : A 411 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.907 4.782 4.299 1.00 0.00 N ATOM 55 CA PHE A 395 -4.896 3.917 3.125 1.00 0.00 C ATOM 56 C PHE A 395 -3.758 4.300 2.184 1.00 0.00 C ATOM 57 O PHE A 395 -3.848 4.102 0.972 1.00 0.00 O ATOM 58 CB PHE A 395 -6.231 4.001 2.383 1.00 0.00 C ATOM 59 CG PHE A 395 -7.331 3.207 3.031 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.689 3.444 4.347 1.00 0.00 C ATOM 61 CD2 PHE A 395 -8.007 2.227 2.321 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.701 2.719 4.946 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.021 1.499 2.914 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.368 1.745 4.229 1.00 0.00 C ATOM 0 HA PHE A 395 -4.743 2.892 3.463 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.537 5.045 2.320 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -6.092 3.647 1.361 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.171 4.205 4.912 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.738 2.030 1.294 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -8.970 2.914 5.974 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.542 0.739 2.351 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.159 1.177 4.695 1.00 0.00 H new ATOM 74 N CYS A 396 -2.689 4.853 2.749 1.00 0.00 N ATOM 75 CA CYS A 396 -1.536 5.267 1.958 1.00 0.00 C ATOM 76 C CYS A 396 -0.302 4.445 2.316 1.00 0.00 C ATOM 77 O CYS A 396 -0.111 4.059 3.469 1.00 0.00 O ATOM 78 CB CYS A 396 -1.252 6.754 2.176 1.00 0.00 C ATOM 79 SG CYS A 396 -2.394 7.858 1.313 1.00 0.00 S ATOM 0 H CYS A 396 -2.598 5.024 3.750 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.769 5.096 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.294 6.968 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.236 6.971 1.847 1.00 0.00 H new ATOM 0 HG CYS A 396 -2.074 9.093 1.561 1.00 0.00 H new ATOM 85 N CYS A 397 0.534 4.182 1.317 1.00 0.00 N ATOM 86 CA CYS A 397 1.753 3.409 1.518 1.00 0.00 C ATOM 87 C CYS A 397 2.843 4.276 2.147 1.00 0.00 C ATOM 88 O CYS A 397 3.142 5.363 1.653 1.00 0.00 O ATOM 89 CB CYS A 397 2.237 2.841 0.183 1.00 0.00 C ATOM 90 SG CYS A 397 3.646 1.717 0.316 1.00 0.00 S ATOM 0 H CYS A 397 0.388 4.494 0.357 1.00 0.00 H new ATOM 0 HA CYS A 397 1.534 2.585 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.411 2.314 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.508 3.668 -0.473 1.00 0.00 H new ATOM 0 HG CYS A 397 4.432 1.884 -0.706 1.00 0.00 H new ATOM 95 N PRO A 398 3.451 3.813 3.257 1.00 0.00 N ATOM 96 CA PRO A 398 4.501 4.560 3.950 1.00 0.00 C ATOM 97 C PRO A 398 5.885 4.366 3.332 1.00 0.00 C ATOM 98 O PRO A 398 6.891 4.779 3.910 1.00 0.00 O ATOM 99 CB PRO A 398 4.460 3.963 5.354 1.00 0.00 C ATOM 100 CG PRO A 398 4.056 2.544 5.142 1.00 0.00 C ATOM 101 CD PRO A 398 3.155 2.532 3.929 1.00 0.00 C ATOM 0 HA PRO A 398 4.332 5.636 3.906 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.432 4.031 5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 398 3.747 4.489 5.989 1.00 0.00 H new ATOM 0 HG2 PRO A 398 4.929 1.911 4.983 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.535 2.154 6.016 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.368 1.682 3.281 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.105 2.462 4.212 1.00 0.00 H new ATOM 109 N LYS A 399 5.937 3.740 2.160 1.00 0.00 N ATOM 110 CA LYS A 399 7.208 3.502 1.483 1.00 0.00 C ATOM 111 C LYS A 399 7.340 4.375 0.237 1.00 0.00 C ATOM 112 O LYS A 399 8.427 4.861 -0.075 1.00 0.00 O ATOM 113 CB LYS A 399 7.345 2.022 1.109 1.00 0.00 C ATOM 114 CG LYS A 399 8.310 1.259 2.000 1.00 0.00 C ATOM 115 CD LYS A 399 9.657 1.057 1.323 1.00 0.00 C ATOM 116 CE LYS A 399 10.411 2.371 1.180 1.00 0.00 C ATOM 117 NZ LYS A 399 10.948 2.556 -0.197 1.00 0.00 N ATOM 0 H LYS A 399 5.119 3.390 1.661 1.00 0.00 H new ATOM 0 HA LYS A 399 8.010 3.769 2.171 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.364 1.550 1.161 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.681 1.946 0.075 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.450 1.802 2.935 1.00 0.00 H new ATOM 0 HG3 LYS A 399 7.882 0.290 2.255 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.255 0.354 1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.508 0.613 0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 399 9.746 3.199 1.425 1.00 0.00 H new ATOM 0 HE3 LYS A 399 11.232 2.398 1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.455 3.462 -0.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 11.602 1.779 -0.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 10.163 2.556 -0.879 1.00 0.00 H new ATOM 131 N CYS A 400 6.232 4.572 -0.471 1.00 0.00 N ATOM 132 CA CYS A 400 6.239 5.389 -1.682 1.00 0.00 C ATOM 133 C CYS A 400 5.011 6.297 -1.756 1.00 0.00 C ATOM 134 O CYS A 400 4.744 6.905 -2.792 1.00 0.00 O ATOM 135 CB CYS A 400 6.300 4.496 -2.922 1.00 0.00 C ATOM 136 SG CYS A 400 4.953 3.296 -3.034 1.00 0.00 S ATOM 0 H CYS A 400 5.322 4.180 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 400 7.125 6.023 -1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.286 5.126 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.250 3.961 -2.925 1.00 0.00 H new ATOM 0 HG CYS A 400 5.388 2.122 -2.686 1.00 0.00 H new ATOM 141 N GLN A 401 4.268 6.392 -0.656 1.00 0.00 N ATOM 142 CA GLN A 401 3.075 7.232 -0.608 1.00 0.00 C ATOM 143 C GLN A 401 2.011 6.750 -1.595 1.00 0.00 C ATOM 144 O GLN A 401 1.074 7.482 -1.914 1.00 0.00 O ATOM 145 CB GLN A 401 3.440 8.688 -0.910 1.00 0.00 C ATOM 146 CG GLN A 401 4.491 9.257 0.027 1.00 0.00 C ATOM 147 CD GLN A 401 3.961 9.484 1.430 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.348 10.512 1.716 1.00 0.00 O ATOM 149 NE2 GLN A 401 4.196 8.521 2.314 1.00 0.00 N ATOM 0 H GLN A 401 4.471 5.898 0.213 1.00 0.00 H new ATOM 0 HA GLN A 401 2.662 7.163 0.398 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.803 8.758 -1.935 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.540 9.300 -0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.341 8.576 0.070 1.00 0.00 H new ATOM 0 HG3 GLN A 401 4.858 10.201 -0.376 1.00 0.00 H new ATOM 0 HE21 GLN A 401 4.709 7.685 2.033 1.00 0.00 H new ATOM 0 HE22 GLN A 401 3.864 8.617 3.274 1.00 0.00 H new ATOM 158 N TYR A 402 2.158 5.517 -2.073 1.00 0.00 N ATOM 159 CA TYR A 402 1.206 4.946 -3.019 1.00 0.00 C ATOM 160 C TYR A 402 -0.204 4.931 -2.428 1.00 0.00 C ATOM 161 O TYR A 402 -0.397 4.580 -1.264 1.00 0.00 O ATOM 162 CB TYR A 402 1.635 3.526 -3.405 1.00 0.00 C ATOM 163 CG TYR A 402 0.571 2.736 -4.139 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.417 2.851 -5.513 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.277 1.876 -3.452 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.553 2.131 -6.185 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.248 1.152 -4.117 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.383 1.283 -5.483 1.00 0.00 C ATOM 169 OH TYR A 402 -2.349 0.564 -6.148 1.00 0.00 O ATOM 0 H TYR A 402 2.926 4.896 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 402 1.194 5.568 -3.914 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.525 3.585 -4.031 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.916 2.985 -2.502 1.00 0.00 H new ATOM 0 HD1 TYR A 402 1.066 3.514 -6.067 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.176 1.772 -2.382 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -0.660 2.232 -7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.898 0.486 -3.569 1.00 0.00 H new ATOM 0 HH TYR A 402 -2.847 0.014 -5.507 1.00 0.00 H new ATOM 179 N GLN A 403 -1.184 5.312 -3.242 1.00 0.00 N ATOM 180 CA GLN A 403 -2.575 5.342 -2.803 1.00 0.00 C ATOM 181 C GLN A 403 -3.250 3.996 -3.053 1.00 0.00 C ATOM 182 O GLN A 403 -2.942 3.308 -4.027 1.00 0.00 O ATOM 183 CB GLN A 403 -3.336 6.454 -3.527 1.00 0.00 C ATOM 184 CG GLN A 403 -3.382 7.761 -2.753 1.00 0.00 C ATOM 185 CD GLN A 403 -4.601 8.597 -3.094 1.00 0.00 C ATOM 186 OE1 GLN A 403 -5.549 8.681 -2.312 1.00 0.00 O ATOM 187 NE2 GLN A 403 -4.582 9.220 -4.266 1.00 0.00 N ATOM 0 H GLN A 403 -1.041 5.604 -4.209 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.591 5.542 -1.732 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -2.869 6.631 -4.496 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.355 6.119 -3.720 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -3.380 7.547 -1.684 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -2.481 8.336 -2.964 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -3.775 9.122 -4.883 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -5.374 9.797 -4.550 1.00 0.00 H new ATOM 196 N ALA A 404 -4.168 3.625 -2.167 1.00 0.00 N ATOM 197 CA ALA A 404 -4.880 2.359 -2.293 1.00 0.00 C ATOM 198 C ALA A 404 -6.392 2.560 -2.200 1.00 0.00 C ATOM 199 O ALA A 404 -6.873 3.326 -1.365 1.00 0.00 O ATOM 200 CB ALA A 404 -4.413 1.388 -1.224 1.00 0.00 C ATOM 0 H ALA A 404 -4.436 4.182 -1.355 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.657 1.943 -3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -4.952 0.446 -1.328 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.344 1.209 -1.337 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.608 1.811 -0.238 1.00 0.00 H new ATOM 206 N PRO A 405 -7.166 1.867 -3.056 1.00 0.00 N ATOM 207 CA PRO A 405 -8.628 1.973 -3.059 1.00 0.00 C ATOM 208 C PRO A 405 -9.265 1.234 -1.884 1.00 0.00 C ATOM 209 O PRO A 405 -10.440 1.432 -1.577 1.00 0.00 O ATOM 210 CB PRO A 405 -9.023 1.313 -4.379 1.00 0.00 C ATOM 211 CG PRO A 405 -7.941 0.324 -4.643 1.00 0.00 C ATOM 212 CD PRO A 405 -6.679 0.926 -4.084 1.00 0.00 C ATOM 0 HA PRO A 405 -8.964 3.005 -2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -9.995 0.826 -4.303 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.095 2.046 -5.183 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.161 -0.631 -4.166 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.841 0.132 -5.711 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.028 0.165 -3.654 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.104 1.438 -4.855 1.00 0.00 H new ATOM 220 N ASP A 406 -8.480 0.381 -1.232 1.00 0.00 N ATOM 221 CA ASP A 406 -8.960 -0.388 -0.093 1.00 0.00 C ATOM 222 C ASP A 406 -7.805 -0.719 0.842 1.00 0.00 C ATOM 223 O ASP A 406 -6.641 -0.528 0.494 1.00 0.00 O ATOM 224 CB ASP A 406 -9.639 -1.674 -0.566 1.00 0.00 C ATOM 225 CG ASP A 406 -10.562 -2.262 0.484 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.746 -1.866 0.521 1.00 0.00 O ATOM 227 OD2 ASP A 406 -10.101 -3.118 1.268 1.00 0.00 O ATOM 0 H ASP A 406 -7.505 0.206 -1.476 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.691 0.213 0.448 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -10.209 -1.468 -1.472 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -8.877 -2.408 -0.828 1.00 0.00 H new ATOM 232 N MET A 407 -8.128 -1.213 2.030 1.00 0.00 N ATOM 233 CA MET A 407 -7.103 -1.562 3.004 1.00 0.00 C ATOM 234 C MET A 407 -6.397 -2.856 2.612 1.00 0.00 C ATOM 235 O MET A 407 -5.220 -3.049 2.916 1.00 0.00 O ATOM 236 CB MET A 407 -7.716 -1.698 4.399 1.00 0.00 C ATOM 237 CG MET A 407 -7.600 -0.436 5.241 1.00 0.00 C ATOM 238 SD MET A 407 -6.484 -0.631 6.644 1.00 0.00 S ATOM 239 CE MET A 407 -7.461 0.098 7.955 1.00 0.00 C ATOM 0 H MET A 407 -9.085 -1.380 2.341 1.00 0.00 H new ATOM 0 HA MET A 407 -6.365 -0.760 3.020 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.769 -1.963 4.300 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.228 -2.520 4.923 1.00 0.00 H new ATOM 0 HG2 MET A 407 -7.248 0.383 4.614 1.00 0.00 H new ATOM 0 HG3 MET A 407 -8.588 -0.156 5.605 1.00 0.00 H new ATOM 0 HE1 MET A 407 -6.905 0.053 8.891 1.00 0.00 H new ATOM 0 HE2 MET A 407 -7.678 1.138 7.712 1.00 0.00 H new ATOM 0 HE3 MET A 407 -8.396 -0.453 8.061 1.00 0.00 H new ATOM 249 N ASP A 408 -7.123 -3.742 1.936 1.00 0.00 N ATOM 250 CA ASP A 408 -6.561 -5.015 1.504 1.00 0.00 C ATOM 251 C ASP A 408 -5.506 -4.804 0.425 1.00 0.00 C ATOM 252 O ASP A 408 -4.369 -5.258 0.556 1.00 0.00 O ATOM 253 CB ASP A 408 -7.667 -5.935 0.983 1.00 0.00 C ATOM 254 CG ASP A 408 -8.553 -6.464 2.094 1.00 0.00 C ATOM 255 OD1 ASP A 408 -9.411 -5.701 2.584 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.387 -7.643 2.475 1.00 0.00 O ATOM 0 H ASP A 408 -8.099 -3.601 1.677 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.085 -5.485 2.364 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.278 -5.391 0.263 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.217 -6.773 0.451 1.00 0.00 H new ATOM 261 N THR A 409 -5.887 -4.107 -0.641 1.00 0.00 N ATOM 262 CA THR A 409 -4.972 -3.830 -1.742 1.00 0.00 C ATOM 263 C THR A 409 -3.722 -3.116 -1.239 1.00 0.00 C ATOM 264 O THR A 409 -2.616 -3.358 -1.723 1.00 0.00 O ATOM 265 CB THR A 409 -5.663 -2.983 -2.811 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.958 -3.484 -3.088 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.902 -2.929 -4.117 1.00 0.00 C ATOM 0 H THR A 409 -6.824 -3.724 -0.765 1.00 0.00 H new ATOM 0 HA THR A 409 -4.675 -4.782 -2.183 1.00 0.00 H new ATOM 0 HB THR A 409 -5.710 -1.976 -2.396 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.384 -2.928 -3.773 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.448 -2.312 -4.831 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.915 -2.499 -3.946 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.794 -3.937 -4.517 1.00 0.00 H new ATOM 275 N LEU A 410 -3.908 -2.238 -0.260 1.00 0.00 N ATOM 276 CA LEU A 410 -2.798 -1.489 0.317 1.00 0.00 C ATOM 277 C LEU A 410 -1.807 -2.429 0.997 1.00 0.00 C ATOM 278 O LEU A 410 -0.599 -2.323 0.793 1.00 0.00 O ATOM 279 CB LEU A 410 -3.317 -0.458 1.323 1.00 0.00 C ATOM 280 CG LEU A 410 -2.240 0.258 2.140 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.476 1.243 1.270 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.862 0.967 3.334 1.00 0.00 C ATOM 0 H LEU A 410 -4.817 -2.027 0.151 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.283 -0.968 -0.490 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.898 0.290 0.784 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.999 -0.957 2.011 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.536 -0.487 2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.714 1.743 1.869 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -0.999 0.709 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.166 1.985 0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.082 1.471 3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.588 1.701 2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.363 0.237 3.970 1.00 0.00 H new ATOM 294 N GLN A 411 -2.328 -3.347 1.806 1.00 0.00 N ATOM 295 CA GLN A 411 -1.483 -4.302 2.515 1.00 0.00 C ATOM 296 C GLN A 411 -0.736 -5.195 1.533 1.00 0.00 C ATOM 297 O GLN A 411 0.382 -5.634 1.807 1.00 0.00 O ATOM 298 CB GLN A 411 -2.323 -5.153 3.469 1.00 0.00 C ATOM 299 CG GLN A 411 -2.455 -4.555 4.861 1.00 0.00 C ATOM 300 CD GLN A 411 -2.467 -5.612 5.949 1.00 0.00 C ATOM 301 OE1 GLN A 411 -1.421 -5.981 6.483 1.00 0.00 O ATOM 302 NE2 GLN A 411 -3.654 -6.104 6.282 1.00 0.00 N ATOM 0 H GLN A 411 -3.327 -3.450 1.986 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.751 -3.742 3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.318 -5.286 3.044 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -1.875 -6.144 3.549 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -1.628 -3.867 5.037 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -3.374 -3.971 4.916 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -4.495 -5.768 5.813 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -3.725 -6.818 7.007 1.00 0.00 H new ATOM 311 N ILE A 412 -1.351 -5.454 0.387 1.00 0.00 N ATOM 312 CA ILE A 412 -0.731 -6.284 -0.634 1.00 0.00 C ATOM 313 C ILE A 412 0.381 -5.515 -1.332 1.00 0.00 C ATOM 314 O ILE A 412 1.419 -6.078 -1.681 1.00 0.00 O ATOM 315 CB ILE A 412 -1.759 -6.759 -1.682 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.950 -7.428 -0.994 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.107 -7.714 -2.671 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.250 -7.269 -1.751 1.00 0.00 C ATOM 0 H ILE A 412 -2.276 -5.102 0.142 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.318 -7.161 -0.136 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.122 -5.890 -2.232 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.738 -8.490 -0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.066 -7.007 0.005 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.846 -8.040 -3.403 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.289 -7.206 -3.182 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.719 -8.581 -2.137 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -5.052 -7.768 -1.206 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.485 -6.209 -1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.152 -7.715 -2.741 1.00 0.00 H new ATOM 330 N HIS A 413 0.157 -4.220 -1.524 1.00 0.00 N ATOM 331 CA HIS A 413 1.139 -3.359 -2.168 1.00 0.00 C ATOM 332 C HIS A 413 2.381 -3.211 -1.294 1.00 0.00 C ATOM 333 O HIS A 413 3.507 -3.352 -1.772 1.00 0.00 O ATOM 334 CB HIS A 413 0.528 -1.983 -2.457 1.00 0.00 C ATOM 335 CG HIS A 413 1.521 -0.969 -2.941 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.986 -0.905 -4.236 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.140 0.035 -2.271 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.854 0.113 -4.310 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.982 0.717 -3.144 1.00 0.00 N ATOM 0 H HIS A 413 -0.699 -3.743 -1.241 1.00 0.00 H new ATOM 0 HA HIS A 413 1.434 -3.819 -3.111 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.257 -2.094 -3.205 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.054 -1.609 -1.550 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.001 0.268 -1.226 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.381 0.402 -5.208 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.575 1.518 -2.927 1.00 0.00 H new ATOM 347 N VAL A 414 2.169 -2.925 -0.011 1.00 0.00 N ATOM 348 CA VAL A 414 3.279 -2.758 0.923 1.00 0.00 C ATOM 349 C VAL A 414 3.990 -4.080 1.179 1.00 0.00 C ATOM 350 O VAL A 414 5.205 -4.115 1.371 1.00 0.00 O ATOM 351 CB VAL A 414 2.816 -2.177 2.275 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.735 -0.661 2.207 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.484 -2.773 2.703 1.00 0.00 C ATOM 0 H VAL A 414 1.245 -2.805 0.403 1.00 0.00 H new ATOM 0 HA VAL A 414 3.967 -2.055 0.453 1.00 0.00 H new ATOM 0 HB VAL A 414 3.557 -2.447 3.028 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.407 -0.271 3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.717 -0.255 1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 414 2.023 -0.369 1.435 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.184 -2.344 3.659 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.727 -2.549 1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.585 -3.853 2.806 1.00 0.00 H new ATOM 363 N MET A 415 3.226 -5.164 1.190 1.00 0.00 N ATOM 364 CA MET A 415 3.781 -6.492 1.432 1.00 0.00 C ATOM 365 C MET A 415 4.939 -6.798 0.483 1.00 0.00 C ATOM 366 O MET A 415 5.841 -7.565 0.822 1.00 0.00 O ATOM 367 CB MET A 415 2.690 -7.555 1.284 1.00 0.00 C ATOM 368 CG MET A 415 2.319 -8.231 2.594 1.00 0.00 C ATOM 369 SD MET A 415 0.589 -8.736 2.651 1.00 0.00 S ATOM 370 CE MET A 415 0.733 -10.477 2.255 1.00 0.00 C ATOM 0 H MET A 415 2.218 -5.151 1.034 1.00 0.00 H new ATOM 0 HA MET A 415 4.168 -6.509 2.451 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.799 -7.093 0.858 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.026 -8.313 0.576 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.953 -9.105 2.739 1.00 0.00 H new ATOM 0 HG3 MET A 415 2.522 -7.549 3.420 1.00 0.00 H new ATOM 0 HE1 MET A 415 -0.257 -10.932 2.251 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.188 -10.590 1.271 1.00 0.00 H new ATOM 0 HE3 MET A 415 1.356 -10.970 3.002 1.00 0.00 H new ATOM 380 N GLU A 416 4.908 -6.206 -0.708 1.00 0.00 N ATOM 381 CA GLU A 416 5.958 -6.436 -1.697 1.00 0.00 C ATOM 382 C GLU A 416 6.672 -5.141 -2.084 1.00 0.00 C ATOM 383 O GLU A 416 7.801 -5.175 -2.575 1.00 0.00 O ATOM 384 CB GLU A 416 5.373 -7.103 -2.944 1.00 0.00 C ATOM 385 CG GLU A 416 6.130 -8.347 -3.379 1.00 0.00 C ATOM 386 CD GLU A 416 5.788 -8.774 -4.793 1.00 0.00 C ATOM 387 OE1 GLU A 416 5.529 -7.886 -5.634 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.781 -9.993 -5.060 1.00 0.00 O ATOM 0 H GLU A 416 4.172 -5.567 -1.011 1.00 0.00 H new ATOM 0 HA GLU A 416 6.695 -7.098 -1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.334 -7.369 -2.750 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.370 -6.384 -3.763 1.00 0.00 H new ATOM 0 HG2 GLU A 416 7.201 -8.159 -3.310 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.905 -9.163 -2.693 1.00 0.00 H new ATOM 395 N CYS A 417 6.020 -4.002 -1.865 1.00 0.00 N ATOM 396 CA CYS A 417 6.614 -2.710 -2.199 1.00 0.00 C ATOM 397 C CYS A 417 8.001 -2.565 -1.576 1.00 0.00 C ATOM 398 O CYS A 417 8.827 -1.789 -2.054 1.00 0.00 O ATOM 399 CB CYS A 417 5.711 -1.567 -1.728 1.00 0.00 C ATOM 400 SG CYS A 417 6.397 0.082 -2.010 1.00 0.00 S ATOM 0 H CYS A 417 5.085 -3.947 -1.460 1.00 0.00 H new ATOM 0 HA CYS A 417 6.716 -2.661 -3.283 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.752 -1.642 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.514 -1.689 -0.663 1.00 0.00 H new ATOM 0 HG CYS A 417 7.682 -0.007 -2.186 1.00 0.00 H new