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 -139:sc= -3.52! USER MOD Set 1.2: A 400 CYS SG : rot -99:sc= 0.31 USER MOD Set 1.3: A 413 HIS : no HD1:sc= 0.474 K(o=-2.7,f=-7.8!) USER MOD Set 1.4: A 417 CYS SG : rot -25:sc= 0.083 USER MOD Single : A 396 CYS SG : rot 29:sc= 0.165 USER MOD Single : A 399 LYS NZ :NH3+ 151:sc= -0.0629 (180deg=-0.476) USER MOD Single : A 401 GLN : amide:sc= -0.0903 K(o=-0.09,f=-2!) 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 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 -4.537 4.651 4.363 1.00 0.00 N ATOM 55 CA PHE A 395 -4.564 3.947 3.084 1.00 0.00 C ATOM 56 C PHE A 395 -3.471 4.465 2.155 1.00 0.00 C ATOM 57 O PHE A 395 -3.692 4.647 0.958 1.00 0.00 O ATOM 58 CB PHE A 395 -5.932 4.096 2.417 1.00 0.00 C ATOM 59 CG PHE A 395 -7.048 3.446 3.182 1.00 0.00 C ATOM 60 CD1 PHE A 395 -7.388 2.124 2.944 1.00 0.00 C ATOM 61 CD2 PHE A 395 -7.756 4.154 4.138 1.00 0.00 C ATOM 62 CE1 PHE A 395 -8.414 1.521 3.646 1.00 0.00 C ATOM 63 CE2 PHE A 395 -8.784 3.557 4.845 1.00 0.00 C ATOM 64 CZ PHE A 395 -9.113 2.238 4.597 1.00 0.00 C ATOM 0 HA PHE A 395 -4.381 2.890 3.279 1.00 0.00 H new ATOM 0 HB2 PHE A 395 -6.155 5.156 2.297 1.00 0.00 H new ATOM 0 HB3 PHE A 395 -5.888 3.664 1.417 1.00 0.00 H new ATOM 0 HD1 PHE A 395 -6.845 1.558 2.201 1.00 0.00 H new ATOM 0 HD2 PHE A 395 -7.502 5.185 4.334 1.00 0.00 H new ATOM 0 HE1 PHE A 395 -8.669 0.490 3.451 1.00 0.00 H new ATOM 0 HE2 PHE A 395 -9.328 4.120 5.589 1.00 0.00 H new ATOM 0 HZ PHE A 395 -9.916 1.768 5.146 1.00 0.00 H new ATOM 74 N CYS A 396 -2.289 4.702 2.715 1.00 0.00 N ATOM 75 CA CYS A 396 -1.161 5.200 1.937 1.00 0.00 C ATOM 76 C CYS A 396 0.104 4.399 2.231 1.00 0.00 C ATOM 77 O CYS A 396 0.460 4.184 3.390 1.00 0.00 O ATOM 78 CB CYS A 396 -0.922 6.681 2.236 1.00 0.00 C ATOM 79 SG CYS A 396 -0.510 7.027 3.962 1.00 0.00 S ATOM 0 H CYS A 396 -2.088 4.557 3.704 1.00 0.00 H new ATOM 0 HA CYS A 396 -1.403 5.083 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 396 -0.114 7.043 1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 396 -1.816 7.244 1.967 1.00 0.00 H new ATOM 0 HG CYS A 396 0.094 5.998 4.479 1.00 0.00 H new ATOM 85 N CYS A 397 0.780 3.964 1.172 1.00 0.00 N ATOM 86 CA CYS A 397 2.007 3.189 1.312 1.00 0.00 C ATOM 87 C CYS A 397 3.129 4.051 1.890 1.00 0.00 C ATOM 88 O CYS A 397 3.519 5.048 1.289 1.00 0.00 O ATOM 89 CB CYS A 397 2.429 2.629 -0.049 1.00 0.00 C ATOM 90 SG CYS A 397 3.914 1.599 0.000 1.00 0.00 S ATOM 0 H CYS A 397 0.498 4.136 0.207 1.00 0.00 H new ATOM 0 HA CYS A 397 1.817 2.364 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 397 1.607 2.042 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 397 2.599 3.460 -0.734 1.00 0.00 H new ATOM 0 HG CYS A 397 4.661 1.865 -1.030 1.00 0.00 H new ATOM 95 N PRO A 398 3.662 3.690 3.070 1.00 0.00 N ATOM 96 CA PRO A 398 4.740 4.452 3.712 1.00 0.00 C ATOM 97 C PRO A 398 6.035 4.445 2.901 1.00 0.00 C ATOM 98 O PRO A 398 6.946 5.228 3.167 1.00 0.00 O ATOM 99 CB PRO A 398 4.952 3.734 5.052 1.00 0.00 C ATOM 100 CG PRO A 398 3.736 2.895 5.250 1.00 0.00 C ATOM 101 CD PRO A 398 3.262 2.525 3.875 1.00 0.00 C ATOM 0 HA PRO A 398 4.473 5.504 3.813 1.00 0.00 H new ATOM 0 HB2 PRO A 398 5.853 3.121 5.031 1.00 0.00 H new ATOM 0 HB3 PRO A 398 5.072 4.449 5.866 1.00 0.00 H new ATOM 0 HG2 PRO A 398 3.967 2.005 5.836 1.00 0.00 H new ATOM 0 HG3 PRO A 398 2.967 3.444 5.793 1.00 0.00 H new ATOM 0 HD2 PRO A 398 3.730 1.607 3.519 1.00 0.00 H new ATOM 0 HD3 PRO A 398 2.184 2.365 3.848 1.00 0.00 H new ATOM 109 N LYS A 399 6.123 3.544 1.925 1.00 0.00 N ATOM 110 CA LYS A 399 7.321 3.431 1.097 1.00 0.00 C ATOM 111 C LYS A 399 7.326 4.435 -0.057 1.00 0.00 C ATOM 112 O LYS A 399 8.348 5.068 -0.327 1.00 0.00 O ATOM 113 CB LYS A 399 7.449 2.008 0.548 1.00 0.00 C ATOM 114 CG LYS A 399 8.520 1.185 1.243 1.00 0.00 C ATOM 115 CD LYS A 399 9.903 1.789 1.051 1.00 0.00 C ATOM 116 CE LYS A 399 10.463 2.323 2.360 1.00 0.00 C ATOM 117 NZ LYS A 399 10.613 1.248 3.380 1.00 0.00 N ATOM 0 H LYS A 399 5.382 2.884 1.689 1.00 0.00 H new ATOM 0 HA LYS A 399 8.176 3.659 1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 399 6.490 1.501 0.649 1.00 0.00 H new ATOM 0 HB3 LYS A 399 7.674 2.057 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 399 8.296 1.119 2.308 1.00 0.00 H new ATOM 0 HG3 LYS A 399 8.509 0.168 0.852 1.00 0.00 H new ATOM 0 HD2 LYS A 399 10.578 1.035 0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 399 9.851 2.596 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 399 11.432 2.788 2.177 1.00 0.00 H new ATOM 0 HE3 LYS A 399 9.804 3.101 2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 399 11.395 1.486 4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 399 9.731 1.161 3.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 399 10.817 0.345 2.906 1.00 0.00 H new ATOM 131 N CYS A 400 6.197 4.572 -0.747 1.00 0.00 N ATOM 132 CA CYS A 400 6.110 5.495 -1.879 1.00 0.00 C ATOM 133 C CYS A 400 4.875 6.391 -1.794 1.00 0.00 C ATOM 134 O CYS A 400 4.544 7.092 -2.751 1.00 0.00 O ATOM 135 CB CYS A 400 6.092 4.714 -3.193 1.00 0.00 C ATOM 136 SG CYS A 400 4.856 3.395 -3.252 1.00 0.00 S ATOM 0 H CYS A 400 5.337 4.062 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 400 6.990 6.138 -1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 400 5.907 5.408 -4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 400 7.078 4.281 -3.359 1.00 0.00 H new ATOM 0 HG CYS A 400 5.427 2.254 -3.001 1.00 0.00 H new ATOM 141 N GLN A 401 4.198 6.370 -0.652 1.00 0.00 N ATOM 142 CA GLN A 401 3.003 7.186 -0.457 1.00 0.00 C ATOM 143 C GLN A 401 1.898 6.792 -1.435 1.00 0.00 C ATOM 144 O GLN A 401 0.956 7.552 -1.658 1.00 0.00 O ATOM 145 CB GLN A 401 3.341 8.669 -0.624 1.00 0.00 C ATOM 146 CG GLN A 401 4.588 9.098 0.134 1.00 0.00 C ATOM 147 CD GLN A 401 4.291 9.500 1.565 1.00 0.00 C ATOM 148 OE1 GLN A 401 3.132 9.613 1.963 1.00 0.00 O ATOM 149 NE2 GLN A 401 5.342 9.719 2.348 1.00 0.00 N ATOM 0 H GLN A 401 4.455 5.798 0.153 1.00 0.00 H new ATOM 0 HA GLN A 401 2.641 7.011 0.556 1.00 0.00 H new ATOM 0 HB2 GLN A 401 3.478 8.885 -1.684 1.00 0.00 H new ATOM 0 HB3 GLN A 401 2.495 9.266 -0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 401 5.309 8.280 0.132 1.00 0.00 H new ATOM 0 HG3 GLN A 401 5.054 9.935 -0.385 1.00 0.00 H new ATOM 0 HE21 GLN A 401 6.286 9.614 1.976 1.00 0.00 H new ATOM 0 HE22 GLN A 401 5.205 9.993 3.321 1.00 0.00 H new ATOM 158 N TYR A 402 2.017 5.601 -2.015 1.00 0.00 N ATOM 159 CA TYR A 402 1.028 5.108 -2.966 1.00 0.00 C ATOM 160 C TYR A 402 -0.358 5.049 -2.326 1.00 0.00 C ATOM 161 O TYR A 402 -0.497 4.695 -1.155 1.00 0.00 O ATOM 162 CB TYR A 402 1.436 3.723 -3.479 1.00 0.00 C ATOM 163 CG TYR A 402 0.333 2.981 -4.204 1.00 0.00 C ATOM 164 CD1 TYR A 402 -0.004 3.300 -5.512 1.00 0.00 C ATOM 165 CD2 TYR A 402 -0.370 1.962 -3.574 1.00 0.00 C ATOM 166 CE1 TYR A 402 -1.012 2.624 -6.174 1.00 0.00 C ATOM 167 CE2 TYR A 402 -1.378 1.281 -4.229 1.00 0.00 C ATOM 168 CZ TYR A 402 -1.695 1.615 -5.528 1.00 0.00 C ATOM 169 OH TYR A 402 -2.699 0.940 -6.184 1.00 0.00 O ATOM 0 H TYR A 402 2.790 4.959 -1.842 1.00 0.00 H new ATOM 0 HA TYR A 402 0.985 5.799 -3.808 1.00 0.00 H new ATOM 0 HB2 TYR A 402 2.287 3.833 -4.151 1.00 0.00 H new ATOM 0 HB3 TYR A 402 1.771 3.120 -2.636 1.00 0.00 H new ATOM 0 HD1 TYR A 402 0.530 4.089 -6.021 1.00 0.00 H new ATOM 0 HD2 TYR A 402 -0.125 1.698 -2.556 1.00 0.00 H new ATOM 0 HE1 TYR A 402 -1.263 2.885 -7.192 1.00 0.00 H new ATOM 0 HE2 TYR A 402 -1.915 0.491 -3.725 1.00 0.00 H new ATOM 0 HH TYR A 402 -3.078 0.260 -5.589 1.00 0.00 H new ATOM 179 N GLN A 403 -1.379 5.390 -3.105 1.00 0.00 N ATOM 180 CA GLN A 403 -2.753 5.372 -2.617 1.00 0.00 C ATOM 181 C GLN A 403 -3.415 4.032 -2.921 1.00 0.00 C ATOM 182 O GLN A 403 -3.122 3.400 -3.936 1.00 0.00 O ATOM 183 CB GLN A 403 -3.559 6.507 -3.251 1.00 0.00 C ATOM 184 CG GLN A 403 -3.625 6.432 -4.768 1.00 0.00 C ATOM 185 CD GLN A 403 -5.048 6.405 -5.291 1.00 0.00 C ATOM 186 OE1 GLN A 403 -5.603 7.437 -5.669 1.00 0.00 O ATOM 187 NE2 GLN A 403 -5.647 5.220 -5.313 1.00 0.00 N ATOM 0 H GLN A 403 -1.281 5.682 -4.077 1.00 0.00 H new ATOM 0 HA GLN A 403 -2.732 5.514 -1.536 1.00 0.00 H new ATOM 0 HB2 GLN A 403 -4.572 6.490 -2.850 1.00 0.00 H new ATOM 0 HB3 GLN A 403 -3.118 7.461 -2.961 1.00 0.00 H new ATOM 0 HG2 GLN A 403 -3.102 7.289 -5.193 1.00 0.00 H new ATOM 0 HG3 GLN A 403 -3.101 5.538 -5.107 1.00 0.00 H new ATOM 0 HE21 GLN A 403 -5.149 4.391 -4.990 1.00 0.00 H new ATOM 0 HE22 GLN A 403 -6.605 5.139 -5.653 1.00 0.00 H new ATOM 196 N ALA A 404 -4.304 3.601 -2.033 1.00 0.00 N ATOM 197 CA ALA A 404 -5.004 2.334 -2.206 1.00 0.00 C ATOM 198 C ALA A 404 -6.516 2.518 -2.118 1.00 0.00 C ATOM 199 O ALA A 404 -7.009 3.261 -1.269 1.00 0.00 O ATOM 200 CB ALA A 404 -4.535 1.334 -1.166 1.00 0.00 C ATOM 0 H ALA A 404 -4.557 4.110 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 404 -4.771 1.953 -3.200 1.00 0.00 H new ATOM 0 HB1 ALA A 404 -5.064 0.391 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 404 -3.463 1.169 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 404 -4.740 1.723 -0.169 1.00 0.00 H new ATOM 206 N PRO A 405 -7.278 1.836 -2.992 1.00 0.00 N ATOM 207 CA PRO A 405 -8.742 1.927 -2.996 1.00 0.00 C ATOM 208 C PRO A 405 -9.362 1.251 -1.775 1.00 0.00 C ATOM 209 O PRO A 405 -10.529 1.477 -1.454 1.00 0.00 O ATOM 210 CB PRO A 405 -9.141 1.190 -4.276 1.00 0.00 C ATOM 211 CG PRO A 405 -8.026 0.237 -4.527 1.00 0.00 C ATOM 212 CD PRO A 405 -6.779 0.918 -4.033 1.00 0.00 C ATOM 0 HA PRO A 405 -9.089 2.960 -2.960 1.00 0.00 H new ATOM 0 HB2 PRO A 405 -10.089 0.666 -4.152 1.00 0.00 H new ATOM 0 HB3 PRO A 405 -9.265 1.882 -5.109 1.00 0.00 H new ATOM 0 HG2 PRO A 405 -8.191 -0.704 -4.002 1.00 0.00 H new ATOM 0 HG3 PRO A 405 -7.947 -0.000 -5.588 1.00 0.00 H new ATOM 0 HD2 PRO A 405 -6.064 0.202 -3.628 1.00 0.00 H new ATOM 0 HD3 PRO A 405 -6.272 1.456 -4.833 1.00 0.00 H new ATOM 220 N ASP A 406 -8.570 0.424 -1.099 1.00 0.00 N ATOM 221 CA ASP A 406 -9.030 -0.284 0.088 1.00 0.00 C ATOM 222 C ASP A 406 -7.858 -0.580 1.014 1.00 0.00 C ATOM 223 O ASP A 406 -6.735 -0.136 0.768 1.00 0.00 O ATOM 224 CB ASP A 406 -9.729 -1.586 -0.307 1.00 0.00 C ATOM 225 CG ASP A 406 -10.912 -1.353 -1.226 1.00 0.00 C ATOM 226 OD1 ASP A 406 -11.964 -0.894 -0.735 1.00 0.00 O ATOM 227 OD2 ASP A 406 -10.785 -1.629 -2.438 1.00 0.00 O ATOM 0 H ASP A 406 -7.602 0.228 -1.356 1.00 0.00 H new ATOM 0 HA ASP A 406 -9.743 0.350 0.615 1.00 0.00 H new ATOM 0 HB2 ASP A 406 -9.013 -2.244 -0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 406 -10.067 -2.101 0.592 1.00 0.00 H new ATOM 232 N MET A 407 -8.118 -1.328 2.078 1.00 0.00 N ATOM 233 CA MET A 407 -7.073 -1.674 3.033 1.00 0.00 C ATOM 234 C MET A 407 -6.345 -2.945 2.609 1.00 0.00 C ATOM 235 O MET A 407 -5.160 -3.118 2.894 1.00 0.00 O ATOM 236 CB MET A 407 -7.670 -1.849 4.433 1.00 0.00 C ATOM 237 CG MET A 407 -6.923 -1.085 5.513 1.00 0.00 C ATOM 238 SD MET A 407 -7.984 -0.628 6.899 1.00 0.00 S ATOM 239 CE MET A 407 -7.235 -1.573 8.224 1.00 0.00 C ATOM 0 H MET A 407 -9.039 -1.705 2.301 1.00 0.00 H new ATOM 0 HA MET A 407 -6.350 -0.858 3.055 1.00 0.00 H new ATOM 0 HB2 MET A 407 -8.709 -1.520 4.419 1.00 0.00 H new ATOM 0 HB3 MET A 407 -7.675 -2.909 4.687 1.00 0.00 H new ATOM 0 HG2 MET A 407 -6.096 -1.694 5.878 1.00 0.00 H new ATOM 0 HG3 MET A 407 -6.488 -0.184 5.081 1.00 0.00 H new ATOM 0 HE1 MET A 407 -7.781 -1.396 9.151 1.00 0.00 H new ATOM 0 HE2 MET A 407 -7.271 -2.635 7.979 1.00 0.00 H new ATOM 0 HE3 MET A 407 -6.197 -1.264 8.349 1.00 0.00 H new ATOM 249 N ASP A 408 -7.060 -3.832 1.924 1.00 0.00 N ATOM 250 CA ASP A 408 -6.478 -5.086 1.461 1.00 0.00 C ATOM 251 C ASP A 408 -5.460 -4.834 0.354 1.00 0.00 C ATOM 252 O ASP A 408 -4.317 -5.286 0.434 1.00 0.00 O ATOM 253 CB ASP A 408 -7.574 -6.027 0.959 1.00 0.00 C ATOM 254 CG ASP A 408 -8.655 -6.262 1.995 1.00 0.00 C ATOM 255 OD1 ASP A 408 -9.442 -5.326 2.255 1.00 0.00 O ATOM 256 OD2 ASP A 408 -8.716 -7.380 2.548 1.00 0.00 O ATOM 0 H ASP A 408 -8.042 -3.706 1.678 1.00 0.00 H new ATOM 0 HA ASP A 408 -5.966 -5.554 2.302 1.00 0.00 H new ATOM 0 HB2 ASP A 408 -8.023 -5.609 0.058 1.00 0.00 H new ATOM 0 HB3 ASP A 408 -7.129 -6.982 0.680 1.00 0.00 H new ATOM 261 N THR A 409 -5.879 -4.107 -0.677 1.00 0.00 N ATOM 262 CA THR A 409 -5.000 -3.793 -1.798 1.00 0.00 C ATOM 263 C THR A 409 -3.740 -3.082 -1.318 1.00 0.00 C ATOM 264 O THR A 409 -2.650 -3.304 -1.845 1.00 0.00 O ATOM 265 CB THR A 409 -5.733 -2.923 -2.821 1.00 0.00 C ATOM 266 OG1 THR A 409 -6.978 -3.501 -3.171 1.00 0.00 O ATOM 267 CG2 THR A 409 -4.950 -2.712 -4.099 1.00 0.00 C ATOM 0 H THR A 409 -6.821 -3.725 -0.759 1.00 0.00 H new ATOM 0 HA THR A 409 -4.708 -4.730 -2.272 1.00 0.00 H new ATOM 0 HB THR A 409 -5.869 -1.958 -2.333 1.00 0.00 H new ATOM 0 HG1 THR A 409 -7.432 -2.929 -3.825 1.00 0.00 H new ATOM 0 HG21 THR A 409 -5.527 -2.087 -4.780 1.00 0.00 H new ATOM 0 HG22 THR A 409 -4.004 -2.221 -3.869 1.00 0.00 H new ATOM 0 HG23 THR A 409 -4.754 -3.676 -4.569 1.00 0.00 H new ATOM 275 N LEU A 410 -3.897 -2.230 -0.311 1.00 0.00 N ATOM 276 CA LEU A 410 -2.772 -1.489 0.246 1.00 0.00 C ATOM 277 C LEU A 410 -1.761 -2.439 0.880 1.00 0.00 C ATOM 278 O LEU A 410 -0.559 -2.328 0.643 1.00 0.00 O ATOM 279 CB LEU A 410 -3.262 -0.483 1.288 1.00 0.00 C ATOM 280 CG LEU A 410 -2.157 0.286 2.016 1.00 0.00 C ATOM 281 CD1 LEU A 410 -1.456 1.242 1.062 1.00 0.00 C ATOM 282 CD2 LEU A 410 -2.727 1.040 3.209 1.00 0.00 C ATOM 0 H LEU A 410 -4.793 -2.035 0.136 1.00 0.00 H new ATOM 0 HA LEU A 410 -2.284 -0.951 -0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 410 -3.920 0.234 0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 410 -3.863 -1.012 2.027 1.00 0.00 H new ATOM 0 HG LEU A 410 -1.423 -0.431 2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 410 -0.673 1.781 1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 410 -1.013 0.677 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 410 -2.179 1.954 0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 410 -1.926 1.581 3.714 1.00 0.00 H new ATOM 0 HD22 LEU A 410 -3.482 1.747 2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 410 -3.181 0.333 3.903 1.00 0.00 H new ATOM 294 N GLN A 411 -2.258 -3.370 1.688 1.00 0.00 N ATOM 295 CA GLN A 411 -1.395 -4.336 2.358 1.00 0.00 C ATOM 296 C GLN A 411 -0.670 -5.210 1.344 1.00 0.00 C ATOM 297 O GLN A 411 0.469 -5.620 1.566 1.00 0.00 O ATOM 298 CB GLN A 411 -2.212 -5.207 3.314 1.00 0.00 C ATOM 299 CG GLN A 411 -1.482 -5.543 4.605 1.00 0.00 C ATOM 300 CD GLN A 411 -2.291 -6.447 5.514 1.00 0.00 C ATOM 301 OE1 GLN A 411 -2.864 -5.996 6.506 1.00 0.00 O ATOM 302 NE2 GLN A 411 -2.341 -7.731 5.179 1.00 0.00 N ATOM 0 H GLN A 411 -3.251 -3.476 1.894 1.00 0.00 H new ATOM 0 HA GLN A 411 -0.650 -3.784 2.932 1.00 0.00 H new ATOM 0 HB2 GLN A 411 -3.142 -4.693 3.556 1.00 0.00 H new ATOM 0 HB3 GLN A 411 -2.482 -6.133 2.807 1.00 0.00 H new ATOM 0 HG2 GLN A 411 -0.535 -6.027 4.367 1.00 0.00 H new ATOM 0 HG3 GLN A 411 -1.244 -4.620 5.134 1.00 0.00 H new ATOM 0 HE21 GLN A 411 -1.850 -8.061 4.348 1.00 0.00 H new ATOM 0 HE22 GLN A 411 -2.870 -8.388 5.753 1.00 0.00 H new ATOM 311 N ILE A 412 -1.331 -5.488 0.228 1.00 0.00 N ATOM 312 CA ILE A 412 -0.737 -6.304 -0.819 1.00 0.00 C ATOM 313 C ILE A 412 0.365 -5.533 -1.531 1.00 0.00 C ATOM 314 O ILE A 412 1.397 -6.096 -1.896 1.00 0.00 O ATOM 315 CB ILE A 412 -1.791 -6.760 -1.848 1.00 0.00 C ATOM 316 CG1 ILE A 412 -2.955 -7.455 -1.140 1.00 0.00 C ATOM 317 CG2 ILE A 412 -1.165 -7.685 -2.883 1.00 0.00 C ATOM 318 CD1 ILE A 412 -4.280 -7.295 -1.855 1.00 0.00 C ATOM 0 H ILE A 412 -2.276 -5.161 0.026 1.00 0.00 H new ATOM 0 HA ILE A 412 -0.315 -7.189 -0.343 1.00 0.00 H new ATOM 0 HB ILE A 412 -2.174 -5.880 -2.365 1.00 0.00 H new ATOM 0 HG12 ILE A 412 -2.729 -8.517 -1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 412 -3.046 -7.056 -0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 412 -1.925 -7.996 -3.600 1.00 0.00 H new ATOM 0 HG22 ILE A 412 -0.366 -7.159 -3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 412 -0.755 -8.564 -2.385 1.00 0.00 H new ATOM 0 HD11 ILE A 412 -5.060 -7.813 -1.297 1.00 0.00 H new ATOM 0 HD12 ILE A 412 -4.529 -6.236 -1.928 1.00 0.00 H new ATOM 0 HD13 ILE A 412 -4.207 -7.720 -2.856 1.00 0.00 H new ATOM 330 N HIS A 413 0.143 -4.236 -1.715 1.00 0.00 N ATOM 331 CA HIS A 413 1.121 -3.380 -2.372 1.00 0.00 C ATOM 332 C HIS A 413 2.375 -3.243 -1.514 1.00 0.00 C ATOM 333 O HIS A 413 3.493 -3.394 -2.006 1.00 0.00 O ATOM 334 CB HIS A 413 0.520 -1.999 -2.655 1.00 0.00 C ATOM 335 CG HIS A 413 1.519 -1.000 -3.154 1.00 0.00 C ATOM 336 ND1 HIS A 413 1.837 -0.828 -4.482 1.00 0.00 N ATOM 337 CD2 HIS A 413 2.282 -0.112 -2.468 1.00 0.00 C ATOM 338 CE1 HIS A 413 2.766 0.135 -4.561 1.00 0.00 C ATOM 339 NE2 HIS A 413 3.070 0.603 -3.365 1.00 0.00 N ATOM 0 H HIS A 413 -0.706 -3.755 -1.418 1.00 0.00 H new ATOM 0 HA HIS A 413 1.398 -3.841 -3.320 1.00 0.00 H new ATOM 0 HB2 HIS A 413 -0.276 -2.103 -3.392 1.00 0.00 H new ATOM 0 HB3 HIS A 413 0.062 -1.617 -1.742 1.00 0.00 H new ATOM 0 HD2 HIS A 413 2.278 0.019 -1.396 1.00 0.00 H new ATOM 0 HE1 HIS A 413 3.208 0.483 -5.483 1.00 0.00 H new ATOM 0 HE2 HIS A 413 3.743 1.337 -3.144 1.00 0.00 H new ATOM 347 N VAL A 414 2.185 -2.956 -0.227 1.00 0.00 N ATOM 348 CA VAL A 414 3.310 -2.800 0.690 1.00 0.00 C ATOM 349 C VAL A 414 3.991 -4.136 0.954 1.00 0.00 C ATOM 350 O VAL A 414 5.209 -4.202 1.112 1.00 0.00 O ATOM 351 CB VAL A 414 2.886 -2.186 2.038 1.00 0.00 C ATOM 352 CG1 VAL A 414 2.831 -0.670 1.942 1.00 0.00 C ATOM 353 CG2 VAL A 414 1.550 -2.749 2.503 1.00 0.00 C ATOM 0 H VAL A 414 1.268 -2.828 0.201 1.00 0.00 H new ATOM 0 HA VAL A 414 4.006 -2.119 0.201 1.00 0.00 H new ATOM 0 HB VAL A 414 3.636 -2.455 2.781 1.00 0.00 H new ATOM 0 HG11 VAL A 414 2.530 -0.255 2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 414 3.815 -0.286 1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 414 2.108 -0.380 1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 414 1.277 -2.297 3.457 1.00 0.00 H new ATOM 0 HG22 VAL A 414 0.783 -2.524 1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 414 1.633 -3.829 2.624 1.00 0.00 H new ATOM 363 N MET A 415 3.197 -5.198 1.004 1.00 0.00 N ATOM 364 CA MET A 415 3.721 -6.536 1.254 1.00 0.00 C ATOM 365 C MET A 415 4.844 -6.881 0.277 1.00 0.00 C ATOM 366 O MET A 415 5.704 -7.711 0.575 1.00 0.00 O ATOM 367 CB MET A 415 2.600 -7.572 1.147 1.00 0.00 C ATOM 368 CG MET A 415 2.000 -7.960 2.488 1.00 0.00 C ATOM 369 SD MET A 415 0.831 -9.327 2.357 1.00 0.00 S ATOM 370 CE MET A 415 1.555 -10.503 3.498 1.00 0.00 C ATOM 0 H MET A 415 2.186 -5.159 0.875 1.00 0.00 H new ATOM 0 HA MET A 415 4.130 -6.553 2.264 1.00 0.00 H new ATOM 0 HB2 MET A 415 1.812 -7.177 0.506 1.00 0.00 H new ATOM 0 HB3 MET A 415 2.988 -8.466 0.660 1.00 0.00 H new ATOM 0 HG2 MET A 415 2.801 -8.237 3.174 1.00 0.00 H new ATOM 0 HG3 MET A 415 1.495 -7.096 2.920 1.00 0.00 H new ATOM 0 HE1 MET A 415 0.944 -11.405 3.528 1.00 0.00 H new ATOM 0 HE2 MET A 415 2.562 -10.758 3.168 1.00 0.00 H new ATOM 0 HE3 MET A 415 1.600 -10.063 4.494 1.00 0.00 H new ATOM 380 N GLU A 416 4.831 -6.243 -0.891 1.00 0.00 N ATOM 381 CA GLU A 416 5.850 -6.492 -1.906 1.00 0.00 C ATOM 382 C GLU A 416 6.629 -5.220 -2.248 1.00 0.00 C ATOM 383 O GLU A 416 7.586 -5.262 -3.021 1.00 0.00 O ATOM 384 CB GLU A 416 5.205 -7.059 -3.171 1.00 0.00 C ATOM 385 CG GLU A 416 6.055 -8.110 -3.867 1.00 0.00 C ATOM 386 CD GLU A 416 5.613 -9.524 -3.542 1.00 0.00 C ATOM 387 OE1 GLU A 416 4.933 -9.712 -2.512 1.00 0.00 O ATOM 388 OE2 GLU A 416 5.947 -10.443 -4.320 1.00 0.00 O ATOM 0 H GLU A 416 4.129 -5.553 -1.157 1.00 0.00 H new ATOM 0 HA GLU A 416 6.553 -7.218 -1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 416 4.240 -7.496 -2.913 1.00 0.00 H new ATOM 0 HB3 GLU A 416 5.009 -6.243 -3.866 1.00 0.00 H new ATOM 0 HG2 GLU A 416 6.006 -7.956 -4.945 1.00 0.00 H new ATOM 0 HG3 GLU A 416 7.097 -7.982 -3.574 1.00 0.00 H new ATOM 395 N CYS A 417 6.220 -4.090 -1.673 1.00 0.00 N ATOM 396 CA CYS A 417 6.891 -2.820 -1.931 1.00 0.00 C ATOM 397 C CYS A 417 8.036 -2.596 -0.951 1.00 0.00 C ATOM 398 O CYS A 417 9.153 -2.264 -1.348 1.00 0.00 O ATOM 399 CB CYS A 417 5.894 -1.662 -1.842 1.00 0.00 C ATOM 400 SG CYS A 417 6.545 -0.080 -2.427 1.00 0.00 S ATOM 0 H CYS A 417 5.431 -4.029 -1.029 1.00 0.00 H new ATOM 0 HA CYS A 417 7.304 -2.858 -2.939 1.00 0.00 H new ATOM 0 HB2 CYS A 417 5.007 -1.915 -2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 417 5.575 -1.550 -0.806 1.00 0.00 H new ATOM 0 HG CYS A 417 7.841 -0.080 -2.325 1.00 0.00 H new