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 -141:sc= -3.54! USER MOD Set 1.2: A 400 CYS SG : rot -104:sc= 0.478 USER MOD Set 1.3: A 413 HIS : no HD1:sc= -0.744 K(o=-2.9,f=-11!) USER MOD Set 1.4: A 417 CYS SG : rot -22:sc= 0.96 USER MOD Single : A 396 CYS SG : rot 180:sc= 0 USER MOD Single : A 399 LYS NZ :NH3+ 162:sc=-0.00151 (180deg=-0.0933) USER MOD Single : A 401 GLN : amide:sc= -0.0748 K(o=-0.075,f=-1.8!) USER MOD Single : A 402 TYR OH : rot 180:sc= 0 USER MOD Single : A 403 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 407 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 409 THR OG1 : rot 180:sc= 0.00255 USER MOD Single : A 411 GLN : amide:sc=-0.000701 X(o=-0.0007,f=-0.023) USER MOD Single : A 415 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N PHE A 395 -4.936 4.322 4.168 1.00 0.00 N ATOM 55 CA PHE A 395 -4.777 3.840 2.801 1.00 0.00 C ATOM 56 C PHE A 395 -3.598 4.524 2.117 1.00 0.00 C ATOM 57 O PHE A 395 -3.696 4.949 0.965 1.00 0.00 O ATOM 58 CB PHE A 395 -6.059 4.081 2.001 1.00 0.00 C ATOM 59 CG PHE A 395 -7.306 3.642 2.715 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.607 2.296 2.844 1.00 0.00 C ATOM 61 CD2 PHE A 395 -8.176 4.575 3.255 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.754 1.888 3.500 1.00 0.00 C ATOM 63 CE2 PHE A 395 -9.324 4.173 3.911 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.613 2.829 4.033 1.00 0.00 C ATOM 0 HA PHE A 395 -4.578 2.769 2.840 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.138 5.143 1.769 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.989 3.552 1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.938 1.557 2.428 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.955 5.628 3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -8.978 0.836 3.595 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.994 4.910 4.328 1.00 0.00 H new ATOM 0 HZ PHE A 395 -10.510 2.513 4.545 1.00 0.00 H new ATOM 74 N CYS A 396 -2.485 4.630 2.834 1.00 0.00 N ATOM 75 CA CYS A 396 -1.288 5.265 2.294 1.00 0.00 C ATOM 76 C CYS A 396 -0.052 4.403 2.535 1.00 0.00 C ATOM 77 O CYS A 396 0.184 3.936 3.650 1.00 0.00 O ATOM 78 CB CYS A 396 -1.092 6.646 2.923 1.00 0.00 C ATOM 79 SG CYS A 396 -0.241 7.829 1.853 1.00 0.00 S ATOM 0 H CYS A 396 -2.386 4.285 3.789 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.422 5.377 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -2.067 7.052 3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -0.525 6.535 3.848 1.00 0.00 H new ATOM 0 HG CYS A 396 -0.124 8.967 2.471 1.00 0.00 H new ATOM 85 N CYS A 397 0.734 4.200 1.483 1.00 0.00 N ATOM 86 CA CYS A 397 1.948 3.399 1.576 1.00 0.00 C ATOM 87 C CYS A 397 3.109 4.242 2.109 1.00 0.00 C ATOM 88 O CYS A 397 3.446 5.276 1.533 1.00 0.00 O ATOM 89 CB CYS A 397 2.301 2.820 0.204 1.00 0.00 C ATOM 90 SG CYS A 397 3.742 1.730 0.200 1.00 0.00 S ATOM 0 H CYS A 397 0.551 4.580 0.554 1.00 0.00 H new ATOM 0 HA CYS A 397 1.771 2.579 2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.442 2.267 -0.175 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.481 3.643 -0.488 1.00 0.00 H new ATOM 0 HG CYS A 397 4.439 1.937 -0.877 1.00 0.00 H new ATOM 95 N PRO A 398 3.733 3.819 3.225 1.00 0.00 N ATOM 96 CA PRO A 398 4.850 4.551 3.831 1.00 0.00 C ATOM 97 C PRO A 398 6.180 4.327 3.112 1.00 0.00 C ATOM 98 O PRO A 398 7.222 4.809 3.557 1.00 0.00 O ATOM 99 CB PRO A 398 4.908 3.974 5.243 1.00 0.00 C ATOM 100 CG PRO A 398 4.423 2.573 5.093 1.00 0.00 C ATOM 101 CD PRO A 398 3.395 2.601 3.991 1.00 0.00 C ATOM 0 HA PRO A 398 4.696 5.629 3.787 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.922 4.003 5.642 1.00 0.00 H new ATOM 0 HB3 PRO A 398 4.279 4.541 5.930 1.00 0.00 H new ATOM 0 HG2 PRO A 398 5.244 1.901 4.843 1.00 0.00 H new ATOM 0 HG3 PRO A 398 3.987 2.210 6.024 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.452 1.708 3.368 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.382 2.648 4.390 1.00 0.00 H new ATOM 109 N LYS A 399 6.145 3.595 2.001 1.00 0.00 N ATOM 110 CA LYS A 399 7.355 3.315 1.237 1.00 0.00 C ATOM 111 C LYS A 399 7.452 4.220 0.009 1.00 0.00 C ATOM 112 O LYS A 399 8.533 4.697 -0.335 1.00 0.00 O ATOM 113 CB LYS A 399 7.388 1.844 0.813 1.00 0.00 C ATOM 114 CG LYS A 399 8.350 0.998 1.632 1.00 0.00 C ATOM 115 CD LYS A 399 9.760 1.573 1.608 1.00 0.00 C ATOM 116 CE LYS A 399 10.163 2.118 2.969 1.00 0.00 C ATOM 117 NZ LYS A 399 10.325 1.033 3.977 1.00 0.00 N ATOM 0 H LYS A 399 5.295 3.187 1.612 1.00 0.00 H new ATOM 0 HA LYS A 399 8.213 3.518 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.385 1.426 0.900 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.668 1.783 -0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 399 7.998 0.939 2.662 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.364 -0.019 1.241 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.464 0.800 1.302 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.817 2.368 0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 399 11.098 2.670 2.876 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.409 2.825 3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 10.880 1.387 4.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 9.389 0.726 4.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 10.819 0.227 3.543 1.00 0.00 H new ATOM 131 N CYS A 400 6.319 4.451 -0.650 1.00 0.00 N ATOM 132 CA CYS A 400 6.293 5.298 -1.839 1.00 0.00 C ATOM 133 C CYS A 400 5.087 6.240 -1.838 1.00 0.00 C ATOM 134 O CYS A 400 4.802 6.893 -2.841 1.00 0.00 O ATOM 135 CB CYS A 400 6.280 4.438 -3.103 1.00 0.00 C ATOM 136 SG CYS A 400 4.849 3.344 -3.237 1.00 0.00 S ATOM 0 H CYS A 400 5.413 4.066 -0.383 1.00 0.00 H new ATOM 0 HA CYS A 400 7.196 5.909 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 400 6.307 5.092 -3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.188 3.835 -3.129 1.00 0.00 H new ATOM 0 HG CYS A 400 5.204 2.128 -2.947 1.00 0.00 H new ATOM 141 N GLN A 401 4.384 6.313 -0.708 1.00 0.00 N ATOM 142 CA GLN A 401 3.217 7.183 -0.586 1.00 0.00 C ATOM 143 C GLN A 401 2.086 6.744 -1.515 1.00 0.00 C ATOM 144 O GLN A 401 1.144 7.499 -1.755 1.00 0.00 O ATOM 145 CB GLN A 401 3.602 8.634 -0.891 1.00 0.00 C ATOM 146 CG GLN A 401 4.771 9.140 -0.063 1.00 0.00 C ATOM 147 CD GLN A 401 4.359 9.557 1.335 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.176 9.764 1.610 1.00 0.00 O ATOM 149 NE2 GLN A 401 5.334 9.683 2.227 1.00 0.00 N ATOM 0 H GLN A 401 4.603 5.781 0.134 1.00 0.00 H new ATOM 0 HA GLN A 401 2.859 7.109 0.441 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.852 8.720 -1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.738 9.275 -0.715 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.529 8.360 0.003 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.230 9.988 -0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 401 6.300 9.501 1.955 1.00 0.00 H new ATOM 0 HE22 GLN A 401 5.117 9.961 3.184 1.00 0.00 H new ATOM 158 N TYR A 402 2.177 5.522 -2.032 1.00 0.00 N ATOM 159 CA TYR A 402 1.151 4.997 -2.929 1.00 0.00 C ATOM 160 C TYR A 402 -0.211 4.977 -2.239 1.00 0.00 C ATOM 161 O TYR A 402 -0.297 4.888 -1.013 1.00 0.00 O ATOM 162 CB TYR A 402 1.526 3.588 -3.399 1.00 0.00 C ATOM 163 CG TYR A 402 0.408 2.859 -4.113 1.00 0.00 C ATOM 164 CD1 TYR A 402 0.091 3.154 -5.433 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.330 1.876 -3.465 1.00 0.00 C ATOM 166 CE1 TYR A 402 -0.929 2.491 -6.086 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.352 1.209 -4.112 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.648 1.520 -5.422 1.00 0.00 C ATOM 169 OH TYR A 402 -2.666 0.858 -6.070 1.00 0.00 O ATOM 0 H TYR A 402 2.947 4.879 -1.847 1.00 0.00 H new ATOM 0 HA TYR A 402 1.088 5.653 -3.797 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.386 3.655 -4.066 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.837 2.999 -2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.651 3.914 -5.957 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.101 1.629 -2.439 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.163 2.732 -7.113 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.916 0.448 -3.594 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.071 0.205 -5.462 1.00 0.00 H new ATOM 179 N GLN A 403 -1.272 5.063 -3.034 1.00 0.00 N ATOM 180 CA GLN A 403 -2.631 5.057 -2.504 1.00 0.00 C ATOM 181 C GLN A 403 -3.405 3.841 -3.006 1.00 0.00 C ATOM 182 O GLN A 403 -3.193 3.379 -4.128 1.00 0.00 O ATOM 183 CB GLN A 403 -3.362 6.340 -2.901 1.00 0.00 C ATOM 184 CG GLN A 403 -2.899 7.568 -2.136 1.00 0.00 C ATOM 185 CD GLN A 403 -3.701 8.806 -2.483 1.00 0.00 C ATOM 186 OE1 GLN A 403 -4.425 8.833 -3.478 1.00 0.00 O ATOM 187 NE2 GLN A 403 -3.576 9.843 -1.661 1.00 0.00 N ATOM 0 H GLN A 403 -1.217 5.138 -4.050 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.570 5.004 -1.417 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -3.221 6.513 -3.968 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -4.431 6.204 -2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -2.978 7.376 -1.066 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -1.846 7.750 -2.350 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -2.965 9.778 -0.847 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -4.092 10.704 -1.844 1.00 0.00 H new ATOM 196 N ALA A 404 -4.301 3.327 -2.169 1.00 0.00 N ATOM 197 CA ALA A 404 -5.107 2.167 -2.530 1.00 0.00 C ATOM 198 C ALA A 404 -6.590 2.429 -2.284 1.00 0.00 C ATOM 199 O ALA A 404 -6.955 3.150 -1.354 1.00 0.00 O ATOM 200 CB ALA A 404 -4.649 0.943 -1.754 1.00 0.00 C ATOM 0 H ALA A 404 -4.487 3.696 -1.236 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.971 1.979 -3.595 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.260 0.085 -2.034 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.604 0.735 -1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.754 1.130 -0.685 1.00 0.00 H new ATOM 206 N PRO A 405 -7.471 1.844 -3.115 1.00 0.00 N ATOM 207 CA PRO A 405 -8.920 2.018 -2.978 1.00 0.00 C ATOM 208 C PRO A 405 -9.469 1.360 -1.714 1.00 0.00 C ATOM 209 O PRO A 405 -10.593 1.636 -1.297 1.00 0.00 O ATOM 210 CB PRO A 405 -9.484 1.333 -4.225 1.00 0.00 C ATOM 211 CG PRO A 405 -8.442 0.346 -4.621 1.00 0.00 C ATOM 212 CD PRO A 405 -7.124 0.966 -4.247 1.00 0.00 C ATOM 0 HA PRO A 405 -9.195 3.069 -2.893 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.433 0.842 -4.011 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.670 2.053 -5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.587 -0.603 -4.106 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -8.487 0.138 -5.690 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.391 0.211 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.695 1.529 -5.076 1.00 0.00 H new ATOM 220 N ASP A 406 -8.667 0.489 -1.108 1.00 0.00 N ATOM 221 CA ASP A 406 -9.070 -0.206 0.106 1.00 0.00 C ATOM 222 C ASP A 406 -7.858 -0.481 0.989 1.00 0.00 C ATOM 223 O ASP A 406 -6.779 0.067 0.765 1.00 0.00 O ATOM 224 CB ASP A 406 -9.776 -1.517 -0.242 1.00 0.00 C ATOM 225 CG ASP A 406 -10.948 -1.804 0.675 1.00 0.00 C ATOM 226 OD1 ASP A 406 -12.064 -1.324 0.381 1.00 0.00 O ATOM 227 OD2 ASP A 406 -10.752 -2.509 1.688 1.00 0.00 O ATOM 0 H ASP A 406 -7.733 0.249 -1.440 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.764 0.431 0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -10.127 -1.475 -1.273 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -9.062 -2.338 -0.182 1.00 0.00 H new ATOM 232 N MET A 407 -8.039 -1.331 1.992 1.00 0.00 N ATOM 233 CA MET A 407 -6.954 -1.672 2.902 1.00 0.00 C ATOM 234 C MET A 407 -6.266 -2.963 2.472 1.00 0.00 C ATOM 235 O MET A 407 -5.070 -3.145 2.698 1.00 0.00 O ATOM 236 CB MET A 407 -7.482 -1.808 4.332 1.00 0.00 C ATOM 237 CG MET A 407 -6.656 -1.054 5.360 1.00 0.00 C ATOM 238 SD MET A 407 -5.550 -2.134 6.291 1.00 0.00 S ATOM 239 CE MET A 407 -5.739 -1.467 7.942 1.00 0.00 C ATOM 0 H MET A 407 -8.924 -1.795 2.195 1.00 0.00 H new ATOM 0 HA MET A 407 -6.220 -0.866 2.870 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.509 -1.445 4.367 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.507 -2.864 4.602 1.00 0.00 H new ATOM 0 HG2 MET A 407 -6.069 -0.286 4.856 1.00 0.00 H new ATOM 0 HG3 MET A 407 -7.324 -0.541 6.052 1.00 0.00 H new ATOM 0 HE1 MET A 407 -5.115 -2.031 8.636 1.00 0.00 H new ATOM 0 HE2 MET A 407 -5.434 -0.420 7.949 1.00 0.00 H new ATOM 0 HE3 MET A 407 -6.782 -1.543 8.248 1.00 0.00 H new ATOM 249 N ASP A 408 -7.028 -3.857 1.849 1.00 0.00 N ATOM 250 CA ASP A 408 -6.486 -5.130 1.388 1.00 0.00 C ATOM 251 C ASP A 408 -5.457 -4.910 0.284 1.00 0.00 C ATOM 252 O ASP A 408 -4.312 -5.345 0.397 1.00 0.00 O ATOM 253 CB ASP A 408 -7.610 -6.036 0.885 1.00 0.00 C ATOM 254 CG ASP A 408 -8.148 -6.946 1.972 1.00 0.00 C ATOM 255 OD1 ASP A 408 -8.104 -6.548 3.154 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.614 -8.057 1.639 1.00 0.00 O ATOM 0 H ASP A 408 -8.020 -3.724 1.652 1.00 0.00 H new ATOM 0 HA ASP A 408 -5.992 -5.615 2.230 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.421 -5.422 0.495 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.242 -6.642 0.057 1.00 0.00 H new ATOM 261 N THR A 409 -5.870 -4.227 -0.778 1.00 0.00 N ATOM 262 CA THR A 409 -4.976 -3.945 -1.897 1.00 0.00 C ATOM 263 C THR A 409 -3.757 -3.166 -1.421 1.00 0.00 C ATOM 264 O THR A 409 -2.644 -3.380 -1.901 1.00 0.00 O ATOM 265 CB THR A 409 -5.711 -3.158 -2.982 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.977 -3.735 -3.251 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.952 -3.089 -4.290 1.00 0.00 C ATOM 0 H THR A 409 -6.815 -3.859 -0.888 1.00 0.00 H new ATOM 0 HA THR A 409 -4.643 -4.894 -2.318 1.00 0.00 H new ATOM 0 HB THR A 409 -5.813 -2.148 -2.585 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.432 -3.216 -3.947 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.529 -2.517 -5.016 1.00 0.00 H new ATOM 0 HG22 THR A 409 -3.990 -2.603 -4.127 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.789 -4.098 -4.670 1.00 0.00 H new ATOM 275 N LEU A 410 -3.976 -2.270 -0.467 1.00 0.00 N ATOM 276 CA LEU A 410 -2.895 -1.465 0.085 1.00 0.00 C ATOM 277 C LEU A 410 -1.895 -2.352 0.819 1.00 0.00 C ATOM 278 O LEU A 410 -0.687 -2.234 0.623 1.00 0.00 O ATOM 279 CB LEU A 410 -3.456 -0.399 1.034 1.00 0.00 C ATOM 280 CG LEU A 410 -2.417 0.348 1.877 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.942 1.597 1.152 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.994 0.706 3.237 1.00 0.00 C ATOM 0 H LEU A 410 -4.892 -2.083 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.380 -0.965 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -4.012 0.330 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -4.169 -0.876 1.707 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.560 -0.307 2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -1.205 2.115 1.765 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.490 1.316 0.201 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.790 2.257 0.970 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -2.243 1.236 3.823 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.868 1.344 3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.285 -0.205 3.760 1.00 0.00 H new ATOM 294 N GLN A 411 -2.410 -3.245 1.663 1.00 0.00 N ATOM 295 CA GLN A 411 -1.559 -4.154 2.422 1.00 0.00 C ATOM 296 C GLN A 411 -0.736 -5.029 1.486 1.00 0.00 C ATOM 297 O GLN A 411 0.430 -5.318 1.753 1.00 0.00 O ATOM 298 CB GLN A 411 -2.409 -5.027 3.350 1.00 0.00 C ATOM 299 CG GLN A 411 -1.822 -5.187 4.742 1.00 0.00 C ATOM 300 CD GLN A 411 -2.773 -5.880 5.698 1.00 0.00 C ATOM 301 OE1 GLN A 411 -3.909 -5.445 5.886 1.00 0.00 O ATOM 302 NE2 GLN A 411 -2.311 -6.965 6.309 1.00 0.00 N ATOM 0 H GLN A 411 -3.409 -3.357 1.837 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.875 -3.558 3.027 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.405 -4.592 3.433 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.528 -6.012 2.900 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -0.896 -5.758 4.679 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -1.564 -4.205 5.139 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -1.362 -7.290 6.123 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -2.905 -7.473 6.964 1.00 0.00 H new ATOM 311 N ILE A 412 -1.348 -5.441 0.384 1.00 0.00 N ATOM 312 CA ILE A 412 -0.665 -6.271 -0.596 1.00 0.00 C ATOM 313 C ILE A 412 0.411 -5.465 -1.314 1.00 0.00 C ATOM 314 O ILE A 412 1.451 -5.997 -1.701 1.00 0.00 O ATOM 315 CB ILE A 412 -1.651 -6.849 -1.632 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.776 -7.606 -0.923 1.00 0.00 C ATOM 317 CG2 ILE A 412 -0.926 -7.760 -2.613 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.057 -7.674 -1.724 1.00 0.00 C ATOM 0 H ILE A 412 -2.314 -5.214 0.148 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.204 -7.100 -0.059 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.087 -6.024 -2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.439 -8.619 -0.704 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -2.980 -7.125 0.033 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.639 -8.158 -3.335 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.157 -7.192 -3.137 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.462 -8.584 -2.070 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -4.810 -8.225 -1.160 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.417 -6.664 -1.920 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -3.868 -8.182 -2.670 1.00 0.00 H new ATOM 330 N HIS A 413 0.152 -4.171 -1.479 1.00 0.00 N ATOM 331 CA HIS A 413 1.095 -3.278 -2.140 1.00 0.00 C ATOM 332 C HIS A 413 2.360 -3.110 -1.302 1.00 0.00 C ATOM 333 O HIS A 413 3.473 -3.216 -1.816 1.00 0.00 O ATOM 334 CB HIS A 413 0.442 -1.915 -2.391 1.00 0.00 C ATOM 335 CG HIS A 413 1.380 -0.885 -2.940 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.649 -0.725 -4.282 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.117 0.055 -2.298 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.523 0.282 -4.409 1.00 0.00 C ATOM 339 NE2 HIS A 413 2.839 0.791 -3.233 1.00 0.00 N ATOM 0 H HIS A 413 -0.705 -3.718 -1.163 1.00 0.00 H new ATOM 0 HA HIS A 413 1.374 -3.719 -3.097 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.388 -2.043 -3.086 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.021 -1.547 -1.455 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.140 0.208 -1.229 1.00 0.00 H new ATOM 0 HE1 HIS A 413 2.918 0.632 -5.351 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.479 1.563 -3.048 1.00 0.00 H new ATOM 347 N VAL A 414 2.183 -2.847 -0.010 1.00 0.00 N ATOM 348 CA VAL A 414 3.315 -2.662 0.893 1.00 0.00 C ATOM 349 C VAL A 414 4.042 -3.976 1.148 1.00 0.00 C ATOM 350 O VAL A 414 5.267 -4.007 1.270 1.00 0.00 O ATOM 351 CB VAL A 414 2.879 -2.072 2.248 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.638 -0.574 2.128 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.641 -2.780 2.778 1.00 0.00 C ATOM 0 H VAL A 414 1.269 -2.757 0.434 1.00 0.00 H new ATOM 0 HA VAL A 414 3.987 -1.961 0.398 1.00 0.00 H new ATOM 0 HB VAL A 414 3.686 -2.231 2.963 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.331 -0.176 3.095 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.557 -0.082 1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 414 1.853 -0.389 1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.354 -2.344 3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.823 -2.664 2.067 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.857 -3.840 2.912 1.00 0.00 H new ATOM 363 N MET A 415 3.279 -5.055 1.237 1.00 0.00 N ATOM 364 CA MET A 415 3.844 -6.377 1.488 1.00 0.00 C ATOM 365 C MET A 415 4.949 -6.708 0.488 1.00 0.00 C ATOM 366 O MET A 415 5.837 -7.509 0.779 1.00 0.00 O ATOM 367 CB MET A 415 2.747 -7.442 1.424 1.00 0.00 C ATOM 368 CG MET A 415 2.130 -7.763 2.775 1.00 0.00 C ATOM 369 SD MET A 415 1.209 -9.313 2.768 1.00 0.00 S ATOM 370 CE MET A 415 1.876 -10.109 4.228 1.00 0.00 C ATOM 0 H MET A 415 2.264 -5.043 1.139 1.00 0.00 H new ATOM 0 HA MET A 415 4.281 -6.369 2.487 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.963 -7.103 0.747 1.00 0.00 H new ATOM 0 HB3 MET A 415 3.163 -8.355 0.998 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.918 -7.817 3.526 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.465 -6.951 3.068 1.00 0.00 H new ATOM 0 HE1 MET A 415 1.404 -11.082 4.360 1.00 0.00 H new ATOM 0 HE2 MET A 415 2.952 -10.241 4.111 1.00 0.00 H new ATOM 0 HE3 MET A 415 1.679 -9.489 5.103 1.00 0.00 H new ATOM 380 N GLU A 416 4.893 -6.091 -0.689 1.00 0.00 N ATOM 381 CA GLU A 416 5.898 -6.334 -1.720 1.00 0.00 C ATOM 382 C GLU A 416 6.631 -5.049 -2.099 1.00 0.00 C ATOM 383 O GLU A 416 7.786 -5.091 -2.523 1.00 0.00 O ATOM 384 CB GLU A 416 5.251 -6.950 -2.961 1.00 0.00 C ATOM 385 CG GLU A 416 6.220 -7.750 -3.817 1.00 0.00 C ATOM 386 CD GLU A 416 5.847 -9.218 -3.906 1.00 0.00 C ATOM 387 OE1 GLU A 416 5.160 -9.713 -2.988 1.00 0.00 O ATOM 388 OE2 GLU A 416 6.241 -9.871 -4.895 1.00 0.00 O ATOM 0 H GLU A 416 4.168 -5.424 -0.952 1.00 0.00 H new ATOM 0 HA GLU A 416 6.628 -7.033 -1.311 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.432 -7.599 -2.650 1.00 0.00 H new ATOM 0 HB3 GLU A 416 4.815 -6.155 -3.566 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.248 -7.325 -4.820 1.00 0.00 H new ATOM 0 HG3 GLU A 416 7.224 -7.659 -3.404 1.00 0.00 H new ATOM 395 N CYS A 417 5.965 -3.910 -1.938 1.00 0.00 N ATOM 396 CA CYS A 417 6.577 -2.626 -2.262 1.00 0.00 C ATOM 397 C CYS A 417 7.806 -2.386 -1.396 1.00 0.00 C ATOM 398 O CYS A 417 8.711 -1.641 -1.774 1.00 0.00 O ATOM 399 CB CYS A 417 5.575 -1.484 -2.071 1.00 0.00 C ATOM 400 SG CYS A 417 6.254 0.154 -2.425 1.00 0.00 S ATOM 0 H CYS A 417 5.009 -3.849 -1.588 1.00 0.00 H new ATOM 0 HA CYS A 417 6.882 -2.653 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 417 4.714 -1.657 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.211 -1.501 -1.044 1.00 0.00 H new ATOM 0 HG CYS A 417 7.550 0.116 -2.329 1.00 0.00 H new