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 -140:sc= -1.39 USER MOD Set 1.2: A 400 CYS SG : rot -110:sc= -0.111 USER MOD Set 1.3: A 413 HIS : no HD1:sc= -0.558 K(o=-1.3,f=-9.5!) USER MOD Set 1.4: A 417 CYS SG : rot -23:sc= 0.753 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= -0.0124 X(o=-0.012,f=-0.1) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= 0.316 X(o=0.32,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 USER MOD Single : A 411 GLN : amide:sc= -1.03 X(o=-1,f=-1.2) USER MOD Single : A 415 MET CE :methyl 151:sc= -0.349 (180deg=-1.23) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.918 4.565 3.916 1.00 0.00 N ATOM 55 CA PHE A 395 -4.601 3.811 2.709 1.00 0.00 C ATOM 56 C PHE A 395 -3.411 4.429 1.981 1.00 0.00 C ATOM 57 O PHE A 395 -3.363 4.443 0.751 1.00 0.00 O ATOM 58 CB PHE A 395 -5.813 3.761 1.777 1.00 0.00 C ATOM 59 CG PHE A 395 -7.116 3.525 2.489 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.536 2.238 2.784 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.918 4.591 2.864 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.732 2.019 3.439 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.115 4.378 3.519 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.523 3.090 3.807 1.00 0.00 C ATOM 0 HA PHE A 395 -4.339 2.795 3.004 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -5.875 4.700 1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.662 2.970 1.042 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.921 1.397 2.499 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.603 5.600 2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.049 1.011 3.663 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.731 5.217 3.806 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.459 2.921 4.319 1.00 0.00 H new ATOM 74 N CYS A 396 -2.453 4.941 2.748 1.00 0.00 N ATOM 75 CA CYS A 396 -1.265 5.562 2.172 1.00 0.00 C ATOM 76 C CYS A 396 -0.015 4.741 2.471 1.00 0.00 C ATOM 77 O CYS A 396 0.343 4.533 3.630 1.00 0.00 O ATOM 78 CB CYS A 396 -1.096 6.983 2.713 1.00 0.00 C ATOM 79 SG CYS A 396 -0.464 8.165 1.500 1.00 0.00 S ATOM 0 H CYS A 396 -2.476 4.938 3.768 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.398 5.602 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -2.059 7.337 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.418 6.957 3.566 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.358 9.338 2.051 1.00 0.00 H new ATOM 85 N CYS A 397 0.646 4.279 1.414 1.00 0.00 N ATOM 86 CA CYS A 397 1.860 3.484 1.558 1.00 0.00 C ATOM 87 C CYS A 397 2.999 4.337 2.118 1.00 0.00 C ATOM 88 O CYS A 397 3.358 5.361 1.537 1.00 0.00 O ATOM 89 CB CYS A 397 2.259 2.892 0.204 1.00 0.00 C ATOM 90 SG CYS A 397 3.695 1.797 0.258 1.00 0.00 S ATOM 0 H CYS A 397 0.361 4.442 0.448 1.00 0.00 H new ATOM 0 HA CYS A 397 1.664 2.672 2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.411 2.339 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.466 3.708 -0.488 1.00 0.00 H new ATOM 0 HG CYS A 397 4.443 2.011 -0.783 1.00 0.00 H new ATOM 95 N PRO A 398 3.580 3.935 3.266 1.00 0.00 N ATOM 96 CA PRO A 398 4.671 4.681 3.901 1.00 0.00 C ATOM 97 C PRO A 398 6.026 4.459 3.230 1.00 0.00 C ATOM 98 O PRO A 398 7.046 4.965 3.698 1.00 0.00 O ATOM 99 CB PRO A 398 4.685 4.119 5.321 1.00 0.00 C ATOM 100 CG PRO A 398 4.209 2.716 5.169 1.00 0.00 C ATOM 101 CD PRO A 398 3.212 2.732 4.040 1.00 0.00 C ATOM 0 HA PRO A 398 4.511 5.758 3.840 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.685 4.155 5.753 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.033 4.691 5.981 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.039 2.045 4.946 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.749 2.359 6.090 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.280 1.829 3.433 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.189 2.791 4.410 1.00 0.00 H new ATOM 109 N LYS A 399 6.038 3.700 2.138 1.00 0.00 N ATOM 110 CA LYS A 399 7.278 3.423 1.422 1.00 0.00 C ATOM 111 C LYS A 399 7.396 4.285 0.167 1.00 0.00 C ATOM 112 O LYS A 399 8.485 4.746 -0.176 1.00 0.00 O ATOM 113 CB LYS A 399 7.361 1.938 1.057 1.00 0.00 C ATOM 114 CG LYS A 399 8.333 1.153 1.925 1.00 0.00 C ATOM 115 CD LYS A 399 7.872 1.103 3.373 1.00 0.00 C ATOM 116 CE LYS A 399 8.628 2.102 4.234 1.00 0.00 C ATOM 117 NZ LYS A 399 8.693 1.671 5.657 1.00 0.00 N ATOM 0 H LYS A 399 5.208 3.268 1.732 1.00 0.00 H new ATOM 0 HA LYS A 399 8.110 3.672 2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.369 1.495 1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.661 1.845 0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.431 0.139 1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 399 9.321 1.611 1.872 1.00 0.00 H new ATOM 0 HD2 LYS A 399 6.804 1.313 3.423 1.00 0.00 H new ATOM 0 HD3 LYS A 399 8.018 0.097 3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 399 9.639 2.224 3.845 1.00 0.00 H new ATOM 0 HE3 LYS A 399 8.142 3.076 4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 9.216 2.379 6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 7.729 1.579 6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 9.179 0.754 5.720 1.00 0.00 H new ATOM 131 N CYS A 400 6.274 4.503 -0.513 1.00 0.00 N ATOM 132 CA CYS A 400 6.268 5.314 -1.729 1.00 0.00 C ATOM 133 C CYS A 400 5.071 6.265 -1.770 1.00 0.00 C ATOM 134 O CYS A 400 4.805 6.893 -2.795 1.00 0.00 O ATOM 135 CB CYS A 400 6.261 4.415 -2.967 1.00 0.00 C ATOM 136 SG CYS A 400 4.782 3.390 -3.125 1.00 0.00 S ATOM 0 H CYS A 400 5.362 4.133 -0.246 1.00 0.00 H new ATOM 0 HA CYS A 400 7.176 5.917 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.355 5.038 -3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.137 3.768 -2.938 1.00 0.00 H new ATOM 0 HG CYS A 400 5.094 2.144 -2.926 1.00 0.00 H new ATOM 141 N GLN A 401 4.354 6.374 -0.653 1.00 0.00 N ATOM 142 CA GLN A 401 3.192 7.258 -0.566 1.00 0.00 C ATOM 143 C GLN A 401 2.067 6.810 -1.500 1.00 0.00 C ATOM 144 O GLN A 401 1.126 7.563 -1.750 1.00 0.00 O ATOM 145 CB GLN A 401 3.594 8.699 -0.891 1.00 0.00 C ATOM 146 CG GLN A 401 3.950 9.521 0.337 1.00 0.00 C ATOM 147 CD GLN A 401 5.390 9.997 0.325 1.00 0.00 C ATOM 148 OE1 GLN A 401 5.869 10.540 -0.670 1.00 0.00 O ATOM 149 NE2 GLN A 401 6.090 9.795 1.436 1.00 0.00 N ATOM 0 H GLN A 401 4.557 5.861 0.205 1.00 0.00 H new ATOM 0 HA GLN A 401 2.819 7.207 0.457 1.00 0.00 H new ATOM 0 HB2 GLN A 401 4.447 8.686 -1.569 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.774 9.186 -1.419 1.00 0.00 H new ATOM 0 HG2 GLN A 401 3.287 10.384 0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 401 3.777 8.924 1.232 1.00 0.00 H new ATOM 0 HE21 GLN A 401 5.654 9.341 2.238 1.00 0.00 H new ATOM 0 HE22 GLN A 401 7.064 10.094 1.487 1.00 0.00 H new ATOM 158 N TYR A 402 2.162 5.585 -2.009 1.00 0.00 N ATOM 159 CA TYR A 402 1.140 5.054 -2.906 1.00 0.00 C ATOM 160 C TYR A 402 -0.218 5.007 -2.208 1.00 0.00 C ATOM 161 O TYR A 402 -0.294 4.906 -0.983 1.00 0.00 O ATOM 162 CB TYR A 402 1.535 3.655 -3.393 1.00 0.00 C ATOM 163 CG TYR A 402 0.412 2.899 -4.073 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.078 3.155 -5.397 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.312 1.932 -3.388 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.948 2.467 -6.019 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.338 1.239 -4.003 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.652 1.511 -5.318 1.00 0.00 C ATOM 169 OH TYR A 402 -2.673 0.825 -5.934 1.00 0.00 O ATOM 0 H TYR A 402 2.932 4.944 -1.817 1.00 0.00 H new ATOM 0 HA TYR A 402 1.061 5.717 -3.768 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.371 3.746 -4.087 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.889 3.072 -2.543 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.628 3.903 -5.949 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.069 1.718 -2.358 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.196 2.678 -7.049 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.890 0.489 -3.457 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.066 0.187 -5.303 1.00 0.00 H new ATOM 179 N GLN A 403 -1.286 5.084 -2.994 1.00 0.00 N ATOM 180 CA GLN A 403 -2.640 5.052 -2.451 1.00 0.00 C ATOM 181 C GLN A 403 -3.416 3.852 -2.988 1.00 0.00 C ATOM 182 O GLN A 403 -3.359 3.547 -4.180 1.00 0.00 O ATOM 183 CB GLN A 403 -3.379 6.346 -2.793 1.00 0.00 C ATOM 184 CG GLN A 403 -3.446 6.633 -4.285 1.00 0.00 C ATOM 185 CD GLN A 403 -4.866 6.635 -4.817 1.00 0.00 C ATOM 186 OE1 GLN A 403 -5.551 7.657 -4.786 1.00 0.00 O ATOM 187 NE2 GLN A 403 -5.315 5.487 -5.310 1.00 0.00 N ATOM 0 H GLN A 403 -1.241 5.169 -4.009 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.567 4.958 -1.368 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -4.393 6.291 -2.396 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -2.885 7.179 -2.293 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -2.986 7.600 -4.486 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -2.862 5.885 -4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -4.712 4.664 -5.316 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -6.263 5.428 -5.683 1.00 0.00 H new ATOM 196 N ALA A 404 -4.142 3.177 -2.102 1.00 0.00 N ATOM 197 CA ALA A 404 -4.931 2.013 -2.487 1.00 0.00 C ATOM 198 C ALA A 404 -6.425 2.282 -2.317 1.00 0.00 C ATOM 199 O ALA A 404 -6.829 3.052 -1.445 1.00 0.00 O ATOM 200 CB ALA A 404 -4.514 0.799 -1.672 1.00 0.00 C ATOM 0 H ALA A 404 -4.200 3.417 -1.112 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.743 1.809 -3.541 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.112 -0.062 -1.970 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.459 0.587 -1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.672 1.000 -0.612 1.00 0.00 H new ATOM 206 N PRO A 405 -7.266 1.646 -3.150 1.00 0.00 N ATOM 207 CA PRO A 405 -8.722 1.819 -3.086 1.00 0.00 C ATOM 208 C PRO A 405 -9.321 1.243 -1.806 1.00 0.00 C ATOM 209 O PRO A 405 -10.470 1.526 -1.466 1.00 0.00 O ATOM 210 CB PRO A 405 -9.230 1.049 -4.307 1.00 0.00 C ATOM 211 CG PRO A 405 -8.163 0.050 -4.599 1.00 0.00 C ATOM 212 CD PRO A 405 -6.868 0.708 -4.215 1.00 0.00 C ATOM 0 HA PRO A 405 -9.004 2.872 -3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.182 0.561 -4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.392 1.714 -5.155 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.319 -0.866 -4.030 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.164 -0.226 -5.654 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.138 -0.019 -3.859 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.415 1.227 -5.059 1.00 0.00 H new ATOM 220 N ASP A 406 -8.537 0.434 -1.099 1.00 0.00 N ATOM 221 CA ASP A 406 -8.991 -0.178 0.143 1.00 0.00 C ATOM 222 C ASP A 406 -7.805 -0.504 1.042 1.00 0.00 C ATOM 223 O ASP A 406 -6.690 -0.041 0.803 1.00 0.00 O ATOM 224 CB ASP A 406 -9.791 -1.449 -0.154 1.00 0.00 C ATOM 225 CG ASP A 406 -10.987 -1.609 0.763 1.00 0.00 C ATOM 226 OD1 ASP A 406 -10.779 -1.842 1.973 1.00 0.00 O ATOM 227 OD2 ASP A 406 -12.131 -1.502 0.273 1.00 0.00 O ATOM 0 H ASP A 406 -7.584 0.188 -1.366 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.636 0.531 0.662 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -10.131 -1.427 -1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.140 -2.317 -0.051 1.00 0.00 H new ATOM 232 N MET A 407 -8.048 -1.300 2.076 1.00 0.00 N ATOM 233 CA MET A 407 -6.992 -1.682 3.003 1.00 0.00 C ATOM 234 C MET A 407 -6.314 -2.972 2.556 1.00 0.00 C ATOM 235 O MET A 407 -5.125 -3.177 2.801 1.00 0.00 O ATOM 236 CB MET A 407 -7.557 -1.848 4.416 1.00 0.00 C ATOM 237 CG MET A 407 -7.467 -0.587 5.260 1.00 0.00 C ATOM 238 SD MET A 407 -7.086 -0.934 6.988 1.00 0.00 S ATOM 239 CE MET A 407 -6.142 0.524 7.425 1.00 0.00 C ATOM 0 H MET A 407 -8.964 -1.692 2.293 1.00 0.00 H new ATOM 0 HA MET A 407 -6.246 -0.887 3.011 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.601 -2.155 4.347 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.021 -2.652 4.920 1.00 0.00 H new ATOM 0 HG2 MET A 407 -6.700 0.068 4.847 1.00 0.00 H new ATOM 0 HG3 MET A 407 -8.412 -0.047 5.202 1.00 0.00 H new ATOM 0 HE1 MET A 407 -5.833 0.458 8.468 1.00 0.00 H new ATOM 0 HE2 MET A 407 -5.259 0.590 6.789 1.00 0.00 H new ATOM 0 HE3 MET A 407 -6.758 1.412 7.284 1.00 0.00 H new ATOM 249 N ASP A 408 -7.076 -3.840 1.898 1.00 0.00 N ATOM 250 CA ASP A 408 -6.544 -5.108 1.416 1.00 0.00 C ATOM 251 C ASP A 408 -5.509 -4.881 0.322 1.00 0.00 C ATOM 252 O ASP A 408 -4.367 -5.329 0.431 1.00 0.00 O ATOM 253 CB ASP A 408 -7.677 -5.996 0.894 1.00 0.00 C ATOM 254 CG ASP A 408 -7.638 -7.390 1.488 1.00 0.00 C ATOM 255 OD1 ASP A 408 -7.146 -7.537 2.627 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.098 -8.336 0.815 1.00 0.00 O ATOM 0 H ASP A 408 -8.062 -3.688 1.687 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.056 -5.611 2.251 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.635 -5.532 1.126 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.611 -6.065 -0.192 1.00 0.00 H new ATOM 261 N THR A 409 -5.909 -4.175 -0.732 1.00 0.00 N ATOM 262 CA THR A 409 -5.009 -3.884 -1.841 1.00 0.00 C ATOM 263 C THR A 409 -3.781 -3.128 -1.347 1.00 0.00 C ATOM 264 O THR A 409 -2.669 -3.344 -1.828 1.00 0.00 O ATOM 265 CB THR A 409 -5.730 -3.066 -2.914 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.923 -3.713 -3.320 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.892 -2.830 -4.151 1.00 0.00 C ATOM 0 H THR A 409 -6.849 -3.795 -0.840 1.00 0.00 H new ATOM 0 HA THR A 409 -4.687 -4.829 -2.277 1.00 0.00 H new ATOM 0 HB THR A 409 -5.941 -2.103 -2.449 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.371 -3.174 -4.005 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.463 -2.244 -4.871 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.986 -2.288 -3.879 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.622 -3.788 -4.596 1.00 0.00 H new ATOM 275 N LEU A 410 -3.993 -2.248 -0.376 1.00 0.00 N ATOM 276 CA LEU A 410 -2.906 -1.464 0.195 1.00 0.00 C ATOM 277 C LEU A 410 -1.907 -2.378 0.898 1.00 0.00 C ATOM 278 O LEU A 410 -0.697 -2.249 0.712 1.00 0.00 O ATOM 279 CB LEU A 410 -3.458 -0.425 1.176 1.00 0.00 C ATOM 280 CG LEU A 410 -2.412 0.301 2.027 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.887 1.526 1.297 1.00 0.00 C ATOM 282 CD2 LEU A 410 -3.003 0.694 3.373 1.00 0.00 C ATOM 0 H LEU A 410 -4.909 -2.060 0.032 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.392 -0.942 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.021 0.318 0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.163 -0.920 1.843 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.577 -0.378 2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.145 2.029 1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.427 1.220 0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.712 2.209 1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.247 1.209 3.966 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.855 1.356 3.217 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.331 -0.201 3.902 1.00 0.00 H new ATOM 294 N GLN A 411 -2.422 -3.303 1.704 1.00 0.00 N ATOM 295 CA GLN A 411 -1.573 -4.239 2.432 1.00 0.00 C ATOM 296 C GLN A 411 -0.759 -5.092 1.467 1.00 0.00 C ATOM 297 O GLN A 411 0.412 -5.379 1.711 1.00 0.00 O ATOM 298 CB GLN A 411 -2.420 -5.134 3.340 1.00 0.00 C ATOM 299 CG GLN A 411 -2.492 -4.648 4.778 1.00 0.00 C ATOM 300 CD GLN A 411 -3.839 -4.042 5.123 1.00 0.00 C ATOM 301 OE1 GLN A 411 -4.863 -4.723 5.097 1.00 0.00 O ATOM 302 NE2 GLN A 411 -3.843 -2.755 5.449 1.00 0.00 N ATOM 0 H GLN A 411 -3.421 -3.424 1.869 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.884 -3.663 3.050 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.430 -5.196 2.935 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.009 -6.143 3.327 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -2.290 -5.482 5.450 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -1.711 -3.907 4.947 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -2.970 -2.228 5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -4.720 -2.293 5.691 1.00 0.00 H new ATOM 311 N ILE A 412 -1.385 -5.484 0.365 1.00 0.00 N ATOM 312 CA ILE A 412 -0.711 -6.294 -0.641 1.00 0.00 C ATOM 313 C ILE A 412 0.371 -5.479 -1.339 1.00 0.00 C ATOM 314 O ILE A 412 1.404 -6.013 -1.743 1.00 0.00 O ATOM 315 CB ILE A 412 -1.706 -6.831 -1.693 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.831 -7.611 -1.008 1.00 0.00 C ATOM 317 CG2 ILE A 412 -0.990 -7.709 -2.712 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.066 -7.769 -1.867 1.00 0.00 C ATOM 0 H ILE A 412 -2.355 -5.255 0.146 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.258 -7.143 -0.129 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.142 -5.983 -2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.462 -8.599 -0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.104 -7.103 -0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.709 -8.077 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.222 -7.125 -3.219 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.526 -8.554 -2.202 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.821 -8.331 -1.318 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.460 -6.785 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.808 -8.304 -2.781 1.00 0.00 H new ATOM 330 N HIS A 413 0.126 -4.179 -1.468 1.00 0.00 N ATOM 331 CA HIS A 413 1.077 -3.279 -2.107 1.00 0.00 C ATOM 332 C HIS A 413 2.346 -3.148 -1.271 1.00 0.00 C ATOM 333 O HIS A 413 3.456 -3.251 -1.792 1.00 0.00 O ATOM 334 CB HIS A 413 0.438 -1.903 -2.316 1.00 0.00 C ATOM 335 CG HIS A 413 1.379 -0.878 -2.870 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.674 -0.748 -4.209 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.099 0.081 -2.234 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.543 0.263 -4.342 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.834 0.800 -3.172 1.00 0.00 N ATOM 0 H HIS A 413 -0.726 -3.725 -1.137 1.00 0.00 H new ATOM 0 HA HIS A 413 1.348 -3.697 -3.076 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.411 -2.006 -2.991 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.046 -1.546 -1.363 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.101 0.258 -1.169 1.00 0.00 H new ATOM 0 HE1 HIS A 413 2.952 0.595 -5.284 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.466 1.580 -2.993 1.00 0.00 H new ATOM 347 N VAL A 414 2.177 -2.919 0.029 1.00 0.00 N ATOM 348 CA VAL A 414 3.314 -2.771 0.934 1.00 0.00 C ATOM 349 C VAL A 414 4.043 -4.093 1.131 1.00 0.00 C ATOM 350 O VAL A 414 5.268 -4.131 1.241 1.00 0.00 O ATOM 351 CB VAL A 414 2.883 -2.239 2.312 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.619 -0.742 2.253 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.661 -2.985 2.827 1.00 0.00 C ATOM 0 H VAL A 414 1.266 -2.832 0.479 1.00 0.00 H new ATOM 0 HA VAL A 414 3.984 -2.050 0.466 1.00 0.00 H new ATOM 0 HB VAL A 414 3.701 -2.413 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.316 -0.387 3.238 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.527 -0.224 1.945 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.825 -0.541 1.534 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.377 -2.589 3.802 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.834 -2.855 2.128 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.895 -4.046 2.920 1.00 0.00 H new ATOM 363 N MET A 415 3.279 -5.175 1.185 1.00 0.00 N ATOM 364 CA MET A 415 3.843 -6.506 1.381 1.00 0.00 C ATOM 365 C MET A 415 4.940 -6.804 0.359 1.00 0.00 C ATOM 366 O MET A 415 5.832 -7.613 0.618 1.00 0.00 O ATOM 367 CB MET A 415 2.744 -7.565 1.285 1.00 0.00 C ATOM 368 CG MET A 415 2.083 -7.877 2.617 1.00 0.00 C ATOM 369 SD MET A 415 0.842 -9.179 2.489 1.00 0.00 S ATOM 370 CE MET A 415 1.801 -10.486 1.728 1.00 0.00 C ATOM 0 H MET A 415 2.263 -5.158 1.096 1.00 0.00 H new ATOM 0 HA MET A 415 4.288 -6.535 2.375 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.983 -7.225 0.582 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.169 -8.482 0.876 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.846 -8.177 3.335 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.616 -6.973 3.007 1.00 0.00 H new ATOM 0 HE1 MET A 415 1.403 -11.454 2.033 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.744 -10.395 0.643 1.00 0.00 H new ATOM 0 HE3 MET A 415 2.841 -10.406 2.044 1.00 0.00 H new ATOM 380 N GLU A 416 4.870 -6.154 -0.799 1.00 0.00 N ATOM 381 CA GLU A 416 5.865 -6.365 -1.846 1.00 0.00 C ATOM 382 C GLU A 416 6.594 -5.071 -2.197 1.00 0.00 C ATOM 383 O GLU A 416 7.743 -5.101 -2.638 1.00 0.00 O ATOM 384 CB GLU A 416 5.204 -6.948 -3.097 1.00 0.00 C ATOM 385 CG GLU A 416 6.065 -7.970 -3.821 1.00 0.00 C ATOM 386 CD GLU A 416 5.839 -7.965 -5.320 1.00 0.00 C ATOM 387 OE1 GLU A 416 6.374 -7.062 -5.998 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.127 -8.862 -5.817 1.00 0.00 O ATOM 0 H GLU A 416 4.140 -5.481 -1.035 1.00 0.00 H new ATOM 0 HA GLU A 416 6.601 -7.073 -1.464 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.260 -7.415 -2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 416 4.965 -6.136 -3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 416 7.116 -7.766 -3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 416 5.851 -8.964 -3.428 1.00 0.00 H new ATOM 395 N CYS A 417 5.931 -3.936 -1.997 1.00 0.00 N ATOM 396 CA CYS A 417 6.539 -2.644 -2.293 1.00 0.00 C ATOM 397 C CYS A 417 7.811 -2.449 -1.479 1.00 0.00 C ATOM 398 O CYS A 417 8.697 -1.685 -1.863 1.00 0.00 O ATOM 399 CB CYS A 417 5.557 -1.505 -2.003 1.00 0.00 C ATOM 400 SG CYS A 417 6.239 0.145 -2.288 1.00 0.00 S ATOM 0 H CYS A 417 4.979 -3.885 -1.634 1.00 0.00 H new ATOM 0 HA CYS A 417 6.794 -2.628 -3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.673 -1.634 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.229 -1.577 -0.966 1.00 0.00 H new ATOM 0 HG CYS A 417 7.536 0.098 -2.212 1.00 0.00 H new