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 -110:sc= -1.12 USER MOD Set 1.2: A 400 CYS SG : rot -101:sc= -0.398 USER MOD Set 1.3: A 413 HIS : no HD1:sc= 0.359 K(o=-0.62,f=-8.6!) USER MOD Set 1.4: A 417 CYS SG : rot -21:sc= 0.542 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= -0.202 K(o=-0.2,f=-1.5!) 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= -0.781 K(o=-0.78,f=-2.4!) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.909 4.742 4.202 1.00 0.00 N ATOM 55 CA PHE A 395 -4.703 4.043 2.939 1.00 0.00 C ATOM 56 C PHE A 395 -3.557 4.670 2.152 1.00 0.00 C ATOM 57 O PHE A 395 -3.675 4.920 0.952 1.00 0.00 O ATOM 58 CB PHE A 395 -5.985 4.064 2.104 1.00 0.00 C ATOM 59 CG PHE A 395 -7.201 3.611 2.862 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.832 4.458 3.759 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.714 2.338 2.675 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.951 4.044 4.455 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.833 1.917 3.369 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.452 2.772 4.261 1.00 0.00 C ATOM 0 HA PHE A 395 -4.443 3.009 3.163 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.153 5.076 1.735 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.851 3.425 1.231 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -7.444 5.454 3.916 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.234 1.666 1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -9.434 4.715 5.150 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.223 0.922 3.214 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.326 2.446 4.805 1.00 0.00 H new ATOM 74 N CYS A 396 -2.445 4.924 2.837 1.00 0.00 N ATOM 75 CA CYS A 396 -1.277 5.523 2.201 1.00 0.00 C ATOM 76 C CYS A 396 -0.020 4.708 2.489 1.00 0.00 C ATOM 77 O CYS A 396 0.345 4.499 3.645 1.00 0.00 O ATOM 78 CB CYS A 396 -1.088 6.961 2.687 1.00 0.00 C ATOM 79 SG CYS A 396 -2.297 8.129 2.020 1.00 0.00 S ATOM 0 H CYS A 396 -2.329 4.724 3.831 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.445 5.528 1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -1.146 6.976 3.775 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.087 7.296 2.416 1.00 0.00 H new ATOM 0 HG CYS A 396 -2.057 9.317 2.489 1.00 0.00 H new ATOM 85 N CYS A 397 0.638 4.254 1.428 1.00 0.00 N ATOM 86 CA CYS A 397 1.857 3.465 1.562 1.00 0.00 C ATOM 87 C CYS A 397 2.992 4.322 2.124 1.00 0.00 C ATOM 88 O CYS A 397 3.309 5.377 1.576 1.00 0.00 O ATOM 89 CB CYS A 397 2.256 2.882 0.205 1.00 0.00 C ATOM 90 SG CYS A 397 3.658 1.742 0.268 1.00 0.00 S ATOM 0 H CYS A 397 0.347 4.419 0.464 1.00 0.00 H new ATOM 0 HA CYS A 397 1.667 2.647 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.398 2.361 -0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.499 3.701 -0.472 1.00 0.00 H new ATOM 0 HG CYS A 397 4.691 2.292 -0.299 1.00 0.00 H new ATOM 95 N PRO A 398 3.615 3.887 3.235 1.00 0.00 N ATOM 96 CA PRO A 398 4.707 4.630 3.870 1.00 0.00 C ATOM 97 C PRO A 398 6.057 4.418 3.189 1.00 0.00 C ATOM 98 O PRO A 398 7.085 4.884 3.682 1.00 0.00 O ATOM 99 CB PRO A 398 4.730 4.052 5.283 1.00 0.00 C ATOM 100 CG PRO A 398 4.278 2.642 5.116 1.00 0.00 C ATOM 101 CD PRO A 398 3.297 2.644 3.969 1.00 0.00 C ATOM 0 HA PRO A 398 4.545 5.707 3.822 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.729 4.100 5.715 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.068 4.605 5.949 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.122 1.986 4.904 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.809 2.274 6.028 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.419 1.764 3.337 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.266 2.642 4.324 1.00 0.00 H new ATOM 109 N LYS A 399 6.060 3.716 2.059 1.00 0.00 N ATOM 110 CA LYS A 399 7.296 3.457 1.331 1.00 0.00 C ATOM 111 C LYS A 399 7.392 4.327 0.080 1.00 0.00 C ATOM 112 O LYS A 399 8.476 4.786 -0.282 1.00 0.00 O ATOM 113 CB LYS A 399 7.395 1.974 0.957 1.00 0.00 C ATOM 114 CG LYS A 399 8.386 1.200 1.809 1.00 0.00 C ATOM 115 CD LYS A 399 9.788 1.781 1.702 1.00 0.00 C ATOM 116 CE LYS A 399 10.465 1.866 3.062 1.00 0.00 C ATOM 117 NZ LYS A 399 11.576 0.884 3.190 1.00 0.00 N ATOM 0 H LYS A 399 5.224 3.319 1.630 1.00 0.00 H new ATOM 0 HA LYS A 399 8.131 3.712 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.410 1.517 1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.685 1.890 -0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.063 1.216 2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.399 0.156 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.388 1.163 1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.738 2.775 1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 399 10.852 2.874 3.213 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.729 1.686 3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 12.012 0.973 4.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 11.203 -0.080 3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 12.291 1.071 2.458 1.00 0.00 H new ATOM 131 N CYS A 400 6.258 4.552 -0.577 1.00 0.00 N ATOM 132 CA CYS A 400 6.231 5.370 -1.786 1.00 0.00 C ATOM 133 C CYS A 400 5.017 6.300 -1.814 1.00 0.00 C ATOM 134 O CYS A 400 4.729 6.924 -2.835 1.00 0.00 O ATOM 135 CB CYS A 400 6.229 4.478 -3.029 1.00 0.00 C ATOM 136 SG CYS A 400 4.796 3.384 -3.148 1.00 0.00 S ATOM 0 H CYS A 400 5.350 4.182 -0.295 1.00 0.00 H new ATOM 0 HA CYS A 400 7.128 5.989 -1.783 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.265 5.110 -3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.136 3.873 -3.031 1.00 0.00 H new ATOM 0 HG CYS A 400 5.134 2.185 -2.777 1.00 0.00 H new ATOM 141 N GLN A 401 4.310 6.395 -0.689 1.00 0.00 N ATOM 142 CA GLN A 401 3.133 7.256 -0.592 1.00 0.00 C ATOM 143 C GLN A 401 2.008 6.782 -1.512 1.00 0.00 C ATOM 144 O GLN A 401 1.047 7.511 -1.752 1.00 0.00 O ATOM 145 CB GLN A 401 3.505 8.701 -0.932 1.00 0.00 C ATOM 146 CG GLN A 401 4.686 9.230 -0.135 1.00 0.00 C ATOM 147 CD GLN A 401 4.261 9.915 1.150 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.997 11.117 1.170 1.00 0.00 O ATOM 149 NE2 GLN A 401 4.193 9.149 2.234 1.00 0.00 N ATOM 0 H GLN A 401 4.532 5.887 0.167 1.00 0.00 H new ATOM 0 HA GLN A 401 2.772 7.204 0.435 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.736 8.767 -1.995 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.641 9.341 -0.753 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.358 8.406 0.102 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.248 9.934 -0.749 1.00 0.00 H new ATOM 0 HE21 GLN A 401 4.421 8.157 2.172 1.00 0.00 H new ATOM 0 HE22 GLN A 401 3.913 9.553 3.128 1.00 0.00 H new ATOM 158 N TYR A 402 2.126 5.558 -2.022 1.00 0.00 N ATOM 159 CA TYR A 402 1.109 5.002 -2.908 1.00 0.00 C ATOM 160 C TYR A 402 -0.237 4.913 -2.193 1.00 0.00 C ATOM 161 O TYR A 402 -0.297 4.659 -0.990 1.00 0.00 O ATOM 162 CB TYR A 402 1.540 3.617 -3.406 1.00 0.00 C ATOM 163 CG TYR A 402 0.436 2.837 -4.088 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.191 2.986 -5.448 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.359 1.952 -3.371 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.816 2.274 -6.073 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.367 1.237 -3.988 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.592 1.402 -5.339 1.00 0.00 C ATOM 169 OH TYR A 402 -2.595 0.692 -5.957 1.00 0.00 O ATOM 0 H TYR A 402 2.913 4.935 -1.837 1.00 0.00 H new ATOM 0 HA TYR A 402 0.999 5.665 -3.766 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.371 3.735 -4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.912 3.038 -2.561 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.797 3.669 -6.026 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.186 1.821 -2.313 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -0.994 2.400 -7.131 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.976 0.552 -3.416 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.046 0.122 -5.299 1.00 0.00 H new ATOM 179 N GLN A 403 -1.315 5.122 -2.942 1.00 0.00 N ATOM 180 CA GLN A 403 -2.660 5.064 -2.380 1.00 0.00 C ATOM 181 C GLN A 403 -3.436 3.877 -2.941 1.00 0.00 C ATOM 182 O GLN A 403 -3.395 3.609 -4.143 1.00 0.00 O ATOM 183 CB GLN A 403 -3.413 6.363 -2.670 1.00 0.00 C ATOM 184 CG GLN A 403 -2.818 7.579 -1.977 1.00 0.00 C ATOM 185 CD GLN A 403 -3.848 8.365 -1.188 1.00 0.00 C ATOM 186 OE1 GLN A 403 -4.844 7.812 -0.724 1.00 0.00 O ATOM 187 NE2 GLN A 403 -3.610 9.662 -1.034 1.00 0.00 N ATOM 0 H GLN A 403 -1.284 5.333 -3.939 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.569 4.937 -1.301 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -3.421 6.536 -3.746 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.451 6.249 -2.358 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -2.021 7.257 -1.307 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -2.363 8.231 -2.723 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -2.770 10.078 -1.437 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -4.267 10.243 -0.513 1.00 0.00 H new ATOM 196 N ALA A 404 -4.140 3.169 -2.065 1.00 0.00 N ATOM 197 CA ALA A 404 -4.925 2.010 -2.473 1.00 0.00 C ATOM 198 C ALA A 404 -6.421 2.279 -2.328 1.00 0.00 C ATOM 199 O ALA A 404 -6.841 3.052 -1.467 1.00 0.00 O ATOM 200 CB ALA A 404 -4.527 0.789 -1.661 1.00 0.00 C ATOM 0 H ALA A 404 -4.183 3.377 -1.067 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.717 1.816 -3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.122 -0.068 -1.977 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.470 0.575 -1.820 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.703 0.982 -0.603 1.00 0.00 H new ATOM 206 N PRO A 405 -7.249 1.637 -3.170 1.00 0.00 N ATOM 207 CA PRO A 405 -8.705 1.807 -3.128 1.00 0.00 C ATOM 208 C PRO A 405 -9.319 1.236 -1.853 1.00 0.00 C ATOM 209 O PRO A 405 -10.470 1.525 -1.523 1.00 0.00 O ATOM 210 CB PRO A 405 -9.194 1.028 -4.351 1.00 0.00 C ATOM 211 CG PRO A 405 -8.121 0.031 -4.622 1.00 0.00 C ATOM 212 CD PRO A 405 -6.832 0.692 -4.223 1.00 0.00 C ATOM 0 HA PRO A 405 -8.990 2.859 -3.136 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.148 0.539 -4.153 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.346 1.688 -5.205 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.284 -0.883 -4.051 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.106 -0.250 -5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.107 -0.032 -3.850 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.366 1.206 -5.064 1.00 0.00 H new ATOM 220 N ASP A 406 -8.544 0.426 -1.137 1.00 0.00 N ATOM 221 CA ASP A 406 -9.008 -0.182 0.101 1.00 0.00 C ATOM 222 C ASP A 406 -7.826 -0.536 0.995 1.00 0.00 C ATOM 223 O ASP A 406 -6.696 -0.121 0.736 1.00 0.00 O ATOM 224 CB ASP A 406 -9.833 -1.436 -0.198 1.00 0.00 C ATOM 225 CG ASP A 406 -11.021 -1.581 0.733 1.00 0.00 C ATOM 226 OD1 ASP A 406 -10.805 -1.771 1.948 1.00 0.00 O ATOM 227 OD2 ASP A 406 -12.169 -1.507 0.245 1.00 0.00 O ATOM 0 H ASP A 406 -7.589 0.177 -1.396 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.639 0.538 0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -10.185 -1.399 -1.229 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.196 -2.316 -0.110 1.00 0.00 H new ATOM 232 N MET A 407 -8.087 -1.302 2.046 1.00 0.00 N ATOM 233 CA MET A 407 -7.035 -1.703 2.969 1.00 0.00 C ATOM 234 C MET A 407 -6.361 -2.988 2.498 1.00 0.00 C ATOM 235 O MET A 407 -5.174 -3.204 2.742 1.00 0.00 O ATOM 236 CB MET A 407 -7.602 -1.894 4.377 1.00 0.00 C ATOM 237 CG MET A 407 -6.650 -1.461 5.480 1.00 0.00 C ATOM 238 SD MET A 407 -6.956 -2.316 7.037 1.00 0.00 S ATOM 239 CE MET A 407 -8.223 -1.273 7.754 1.00 0.00 C ATOM 0 H MET A 407 -9.014 -1.657 2.280 1.00 0.00 H new ATOM 0 HA MET A 407 -6.288 -0.910 2.995 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.529 -1.328 4.466 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.855 -2.945 4.518 1.00 0.00 H new ATOM 0 HG2 MET A 407 -5.624 -1.648 5.163 1.00 0.00 H new ATOM 0 HG3 MET A 407 -6.745 -0.386 5.635 1.00 0.00 H new ATOM 0 HE1 MET A 407 -8.518 -1.673 8.724 1.00 0.00 H new ATOM 0 HE2 MET A 407 -7.834 -0.263 7.881 1.00 0.00 H new ATOM 0 HE3 MET A 407 -9.090 -1.247 7.094 1.00 0.00 H new ATOM 249 N ASP A 408 -7.125 -3.838 1.820 1.00 0.00 N ATOM 250 CA ASP A 408 -6.599 -5.100 1.313 1.00 0.00 C ATOM 251 C ASP A 408 -5.550 -4.853 0.236 1.00 0.00 C ATOM 252 O ASP A 408 -4.415 -5.315 0.344 1.00 0.00 O ATOM 253 CB ASP A 408 -7.732 -5.961 0.751 1.00 0.00 C ATOM 254 CG ASP A 408 -8.515 -6.668 1.839 1.00 0.00 C ATOM 255 OD1 ASP A 408 -7.913 -7.482 2.570 1.00 0.00 O ATOM 256 OD2 ASP A 408 -9.731 -6.409 1.960 1.00 0.00 O ATOM 0 H ASP A 408 -8.110 -3.676 1.609 1.00 0.00 H new ATOM 0 HA ASP A 408 -6.128 -5.630 2.141 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.408 -5.333 0.170 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.317 -6.701 0.067 1.00 0.00 H new ATOM 261 N THR A 409 -5.935 -4.117 -0.802 1.00 0.00 N ATOM 262 CA THR A 409 -5.022 -3.805 -1.897 1.00 0.00 C ATOM 263 C THR A 409 -3.791 -3.073 -1.377 1.00 0.00 C ATOM 264 O THR A 409 -2.678 -3.286 -1.859 1.00 0.00 O ATOM 265 CB THR A 409 -5.731 -2.954 -2.953 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.965 -3.541 -3.324 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.916 -2.764 -4.213 1.00 0.00 C ATOM 0 H THR A 409 -6.871 -3.726 -0.908 1.00 0.00 H new ATOM 0 HA THR A 409 -4.702 -4.741 -2.354 1.00 0.00 H new ATOM 0 HB THR A 409 -5.881 -1.980 -2.486 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.404 -2.981 -3.998 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.476 -2.152 -4.920 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.977 -2.268 -3.968 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.707 -3.735 -4.661 1.00 0.00 H new ATOM 275 N LEU A 410 -3.999 -2.214 -0.385 1.00 0.00 N ATOM 276 CA LEU A 410 -2.908 -1.453 0.209 1.00 0.00 C ATOM 277 C LEU A 410 -1.934 -2.381 0.927 1.00 0.00 C ATOM 278 O LEU A 410 -0.718 -2.241 0.796 1.00 0.00 O ATOM 279 CB LEU A 410 -3.461 -0.410 1.188 1.00 0.00 C ATOM 280 CG LEU A 410 -2.411 0.329 2.022 1.00 0.00 C ATOM 281 CD1 LEU A 410 -2.000 1.623 1.335 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.942 0.612 3.419 1.00 0.00 C ATOM 0 H LEU A 410 -4.914 -2.028 0.024 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.372 -0.940 -0.589 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.035 0.325 0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.156 -0.905 1.866 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.531 -0.308 2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.253 2.136 1.941 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.579 1.397 0.355 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.873 2.265 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.182 1.138 3.997 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.837 1.230 3.350 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.187 -0.328 3.912 1.00 0.00 H new ATOM 294 N GLN A 411 -2.475 -3.329 1.687 1.00 0.00 N ATOM 295 CA GLN A 411 -1.650 -4.277 2.426 1.00 0.00 C ATOM 296 C GLN A 411 -0.871 -5.177 1.475 1.00 0.00 C ATOM 297 O GLN A 411 0.238 -5.609 1.787 1.00 0.00 O ATOM 298 CB GLN A 411 -2.517 -5.124 3.360 1.00 0.00 C ATOM 299 CG GLN A 411 -1.732 -5.792 4.478 1.00 0.00 C ATOM 300 CD GLN A 411 -1.275 -7.191 4.114 1.00 0.00 C ATOM 301 OE1 GLN A 411 -0.078 -7.469 4.054 1.00 0.00 O ATOM 302 NE2 GLN A 411 -2.230 -8.081 3.870 1.00 0.00 N ATOM 0 H GLN A 411 -3.479 -3.460 1.807 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.937 -3.710 3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.290 -4.492 3.797 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -3.025 -5.891 2.775 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -0.862 -5.182 4.721 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -2.351 -5.837 5.374 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -3.211 -7.807 3.931 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -1.983 -9.039 3.621 1.00 0.00 H new ATOM 311 N ILE A 412 -1.451 -5.448 0.313 1.00 0.00 N ATOM 312 CA ILE A 412 -0.796 -6.286 -0.681 1.00 0.00 C ATOM 313 C ILE A 412 0.333 -5.515 -1.355 1.00 0.00 C ATOM 314 O ILE A 412 1.372 -6.079 -1.696 1.00 0.00 O ATOM 315 CB ILE A 412 -1.791 -6.780 -1.751 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.960 -7.512 -1.089 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.091 -7.687 -2.753 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.247 -7.435 -1.883 1.00 0.00 C ATOM 0 H ILE A 412 -2.370 -5.101 0.037 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.391 -7.156 -0.163 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.182 -5.916 -2.288 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.691 -8.559 -0.949 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.128 -7.091 -0.098 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.809 -8.026 -3.500 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.289 -7.136 -3.244 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.674 -8.550 -2.233 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -5.033 -7.975 -1.355 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.540 -6.392 -2.001 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.096 -7.883 -2.865 1.00 0.00 H new ATOM 330 N HIS A 413 0.117 -4.216 -1.535 1.00 0.00 N ATOM 331 CA HIS A 413 1.110 -3.352 -2.157 1.00 0.00 C ATOM 332 C HIS A 413 2.343 -3.215 -1.267 1.00 0.00 C ATOM 333 O HIS A 413 3.473 -3.352 -1.731 1.00 0.00 O ATOM 334 CB HIS A 413 0.507 -1.972 -2.439 1.00 0.00 C ATOM 335 CG HIS A 413 1.497 -0.969 -2.944 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.957 -0.928 -4.241 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.120 0.048 -2.294 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.825 0.088 -4.338 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.958 0.712 -3.183 1.00 0.00 N ATOM 0 H HIS A 413 -0.741 -3.739 -1.257 1.00 0.00 H new ATOM 0 HA HIS A 413 1.416 -3.805 -3.100 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.293 -2.079 -3.172 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.053 -1.591 -1.524 1.00 0.00 H new ATOM 0 HD2 HIS A 413 1.986 0.301 -1.253 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.347 0.361 -5.243 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.553 1.516 -2.983 1.00 0.00 H new ATOM 347 N VAL A 414 2.116 -2.940 0.015 1.00 0.00 N ATOM 348 CA VAL A 414 3.215 -2.780 0.965 1.00 0.00 C ATOM 349 C VAL A 414 3.932 -4.100 1.217 1.00 0.00 C ATOM 350 O VAL A 414 5.139 -4.127 1.449 1.00 0.00 O ATOM 351 CB VAL A 414 2.736 -2.214 2.318 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.678 -0.695 2.273 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.387 -2.798 2.713 1.00 0.00 C ATOM 0 H VAL A 414 1.187 -2.824 0.419 1.00 0.00 H new ATOM 0 HA VAL A 414 3.904 -2.070 0.508 1.00 0.00 H new ATOM 0 HB VAL A 414 3.459 -2.506 3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.338 -0.315 3.236 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.670 -0.299 2.057 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.984 -0.380 1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.076 -2.380 3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.647 -2.551 1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.471 -3.881 2.800 1.00 0.00 H new ATOM 363 N MET A 415 3.179 -5.191 1.182 1.00 0.00 N ATOM 364 CA MET A 415 3.739 -6.518 1.419 1.00 0.00 C ATOM 365 C MET A 415 4.935 -6.797 0.508 1.00 0.00 C ATOM 366 O MET A 415 5.845 -7.539 0.879 1.00 0.00 O ATOM 367 CB MET A 415 2.665 -7.589 1.212 1.00 0.00 C ATOM 368 CG MET A 415 2.532 -8.551 2.383 1.00 0.00 C ATOM 369 SD MET A 415 2.939 -10.252 1.941 1.00 0.00 S ATOM 370 CE MET A 415 1.528 -11.124 2.615 1.00 0.00 C ATOM 0 H MET A 415 2.177 -5.185 0.992 1.00 0.00 H new ATOM 0 HA MET A 415 4.089 -6.549 2.451 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.705 -7.101 1.042 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.898 -8.156 0.311 1.00 0.00 H new ATOM 0 HG2 MET A 415 3.186 -8.224 3.192 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.511 -8.514 2.764 1.00 0.00 H new ATOM 0 HE1 MET A 415 1.633 -12.191 2.421 1.00 0.00 H new ATOM 0 HE2 MET A 415 1.475 -10.954 3.690 1.00 0.00 H new ATOM 0 HE3 MET A 415 0.615 -10.758 2.144 1.00 0.00 H new ATOM 380 N GLU A 416 4.927 -6.210 -0.685 1.00 0.00 N ATOM 381 CA GLU A 416 6.017 -6.417 -1.638 1.00 0.00 C ATOM 382 C GLU A 416 6.711 -5.107 -2.008 1.00 0.00 C ATOM 383 O GLU A 416 7.849 -5.117 -2.479 1.00 0.00 O ATOM 384 CB GLU A 416 5.490 -7.101 -2.901 1.00 0.00 C ATOM 385 CG GLU A 416 6.539 -7.932 -3.623 1.00 0.00 C ATOM 386 CD GLU A 416 6.896 -7.369 -4.985 1.00 0.00 C ATOM 387 OE1 GLU A 416 6.166 -7.655 -5.956 1.00 0.00 O ATOM 388 OE2 GLU A 416 7.907 -6.641 -5.079 1.00 0.00 O ATOM 0 H GLU A 416 4.186 -5.592 -1.015 1.00 0.00 H new ATOM 0 HA GLU A 416 6.755 -7.058 -1.155 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.650 -7.743 -2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.107 -6.342 -3.583 1.00 0.00 H new ATOM 0 HG2 GLU A 416 7.439 -7.987 -3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 416 6.171 -8.951 -3.741 1.00 0.00 H new ATOM 395 N CYS A 417 6.032 -3.984 -1.802 1.00 0.00 N ATOM 396 CA CYS A 417 6.604 -2.679 -2.127 1.00 0.00 C ATOM 397 C CYS A 417 7.963 -2.488 -1.458 1.00 0.00 C ATOM 398 O CYS A 417 8.783 -1.693 -1.919 1.00 0.00 O ATOM 399 CB CYS A 417 5.656 -1.555 -1.701 1.00 0.00 C ATOM 400 SG CYS A 417 6.314 0.108 -1.973 1.00 0.00 S ATOM 0 H CYS A 417 5.090 -3.949 -1.414 1.00 0.00 H new ATOM 0 HA CYS A 417 6.743 -2.640 -3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.719 -1.657 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.422 -1.673 -0.643 1.00 0.00 H new ATOM 0 HG CYS A 417 7.610 0.053 -2.062 1.00 0.00 H new