USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 Single : A 7 CYS SG : rot 180:sc= -3.64! USER MOD Single : A 15 HIS : no HD1:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 17 SER OG : rot 58:sc= 0.428 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl -157:sc= -0.193 (180deg=-0.856) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.624 3.133 2.655 1.00 0.00 N ATOM 82 CA ILE A 6 -8.003 4.429 2.894 1.00 0.00 C ATOM 83 C ILE A 6 -6.812 4.626 1.961 1.00 0.00 C ATOM 84 O ILE A 6 -6.473 5.751 1.591 1.00 0.00 O ATOM 85 CB ILE A 6 -7.551 4.575 4.361 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.778 3.329 4.809 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.755 4.823 5.260 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.373 3.355 6.269 1.00 0.00 C ATOM 0 HA ILE A 6 -8.750 5.197 2.691 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.883 5.433 4.440 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.392 2.447 4.627 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.883 3.227 4.195 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.423 4.924 6.293 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.259 5.738 4.949 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.446 3.984 5.182 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.831 2.441 6.512 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.732 4.217 6.454 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.264 3.425 6.893 1.00 0.00 H new ATOM 100 N CYS A 7 -6.193 3.511 1.579 1.00 0.00 N ATOM 101 CA CYS A 7 -5.043 3.517 0.676 1.00 0.00 C ATOM 102 C CYS A 7 -3.845 4.240 1.287 1.00 0.00 C ATOM 103 O CYS A 7 -3.268 5.138 0.672 1.00 0.00 O ATOM 104 CB CYS A 7 -5.412 4.154 -0.667 1.00 0.00 C ATOM 105 SG CYS A 7 -4.121 3.972 -1.941 1.00 0.00 S ATOM 0 H CYS A 7 -6.473 2.579 1.886 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.758 2.478 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.336 3.704 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.612 5.214 -0.514 1.00 0.00 H new ATOM 0 HG CYS A 7 -4.516 4.537 -3.043 1.00 0.00 H new ATOM 110 N ILE A 8 -3.467 3.836 2.495 1.00 0.00 N ATOM 111 CA ILE A 8 -2.327 4.438 3.180 1.00 0.00 C ATOM 112 C ILE A 8 -1.040 4.262 2.379 1.00 0.00 C ATOM 113 O ILE A 8 -0.812 3.214 1.770 1.00 0.00 O ATOM 114 CB ILE A 8 -2.128 3.832 4.581 1.00 0.00 C ATOM 115 CG1 ILE A 8 -2.016 2.307 4.491 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.268 4.240 5.499 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.758 1.634 5.823 1.00 0.00 C ATOM 0 H ILE A 8 -3.932 3.095 3.020 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.548 5.501 3.277 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.199 4.216 5.001 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.937 1.909 4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.210 2.051 3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.114 3.804 6.486 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.297 5.326 5.582 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.212 3.882 5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.691 0.556 5.679 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.822 2.003 6.242 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.575 1.858 6.508 1.00 0.00 H new ATOM 129 N PHE A 9 -0.204 5.295 2.386 1.00 0.00 N ATOM 130 CA PHE A 9 1.065 5.262 1.666 1.00 0.00 C ATOM 131 C PHE A 9 1.955 4.140 2.193 1.00 0.00 C ATOM 132 O PHE A 9 1.960 3.848 3.389 1.00 0.00 O ATOM 133 CB PHE A 9 1.785 6.608 1.794 1.00 0.00 C ATOM 134 CG PHE A 9 3.069 6.687 1.012 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.111 6.312 -0.322 1.00 0.00 C ATOM 136 CD2 PHE A 9 4.233 7.140 1.614 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.289 6.387 -1.041 1.00 0.00 C ATOM 138 CE2 PHE A 9 5.414 7.217 0.900 1.00 0.00 C ATOM 139 CZ PHE A 9 5.442 6.840 -0.428 1.00 0.00 C ATOM 0 H PHE A 9 -0.383 6.167 2.883 1.00 0.00 H new ATOM 0 HA PHE A 9 0.855 5.072 0.613 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.116 7.401 1.458 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.999 6.796 2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.213 5.957 -0.805 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.217 7.436 2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.309 6.092 -2.080 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.314 7.572 1.380 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.364 6.899 -0.987 1.00 0.00 H new ATOM 149 N CYS A 10 2.700 3.512 1.291 1.00 0.00 N ATOM 150 CA CYS A 10 3.590 2.417 1.660 1.00 0.00 C ATOM 151 C CYS A 10 4.798 2.365 0.730 1.00 0.00 C ATOM 152 O CYS A 10 4.653 2.215 -0.481 1.00 0.00 O ATOM 153 CB CYS A 10 2.832 1.088 1.600 1.00 0.00 C ATOM 154 SG CYS A 10 2.150 0.709 -0.048 1.00 0.00 S ATOM 0 H CYS A 10 2.706 3.742 0.297 1.00 0.00 H new ATOM 0 HA CYS A 10 3.943 2.588 2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.503 0.283 1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.018 1.111 2.324 1.00 0.00 H new ATOM 159 N CYS A 11 5.993 2.485 1.297 1.00 0.00 N ATOM 160 CA CYS A 11 7.211 2.446 0.496 1.00 0.00 C ATOM 161 C CYS A 11 8.269 1.568 1.153 1.00 0.00 C ATOM 162 O CYS A 11 8.697 1.827 2.278 1.00 0.00 O ATOM 163 CB CYS A 11 7.757 3.861 0.286 1.00 0.00 C ATOM 164 SG CYS A 11 9.195 3.940 -0.833 1.00 0.00 S ATOM 0 H CYS A 11 6.144 2.609 2.298 1.00 0.00 H new ATOM 0 HA CYS A 11 6.963 2.015 -0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.962 4.491 -0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.038 4.279 1.253 1.00 0.00 H new ATOM 169 N GLY A 12 8.694 0.529 0.437 1.00 0.00 N ATOM 170 CA GLY A 12 9.705 -0.370 0.958 1.00 0.00 C ATOM 171 C GLY A 12 11.059 0.296 1.058 1.00 0.00 C ATOM 172 O GLY A 12 11.487 0.977 0.122 1.00 0.00 O ATOM 0 H GLY A 12 8.354 0.295 -0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.402 -0.724 1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.779 -1.246 0.313 1.00 0.00 H new ATOM 176 N CYS A 13 11.714 0.106 2.205 1.00 0.00 N ATOM 177 CA CYS A 13 13.025 0.697 2.483 1.00 0.00 C ATOM 178 C CYS A 13 14.099 0.315 1.496 1.00 0.00 C ATOM 179 O CYS A 13 14.567 1.124 0.694 1.00 0.00 O ATOM 180 CB CYS A 13 13.545 0.244 3.857 1.00 0.00 C ATOM 181 SG CYS A 13 15.384 0.302 4.013 1.00 0.00 S ATOM 0 H CYS A 13 11.350 -0.463 2.969 1.00 0.00 H new ATOM 0 HA CYS A 13 12.849 1.771 2.427 1.00 0.00 H new ATOM 0 HB2 CYS A 13 13.104 0.875 4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 13 13.205 -0.774 4.046 1.00 0.00 H new ATOM 186 N CYS A 14 14.567 -0.900 1.678 1.00 0.00 N ATOM 187 CA CYS A 14 15.689 -1.413 0.946 1.00 0.00 C ATOM 188 C CYS A 14 15.346 -2.652 0.125 1.00 0.00 C ATOM 189 O CYS A 14 15.537 -2.658 -1.092 1.00 0.00 O ATOM 190 CB CYS A 14 16.745 -1.699 2.002 1.00 0.00 C ATOM 191 SG CYS A 14 16.064 -1.642 3.714 1.00 0.00 S ATOM 0 H CYS A 14 14.171 -1.561 2.346 1.00 0.00 H new ATOM 0 HA CYS A 14 16.038 -0.696 0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 14 17.180 -2.682 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 14 17.552 -0.972 1.911 1.00 0.00 H new ATOM 196 N HIS A 15 14.831 -3.693 0.775 1.00 0.00 N ATOM 197 CA HIS A 15 14.460 -4.906 0.053 1.00 0.00 C ATOM 198 C HIS A 15 13.479 -4.537 -1.048 1.00 0.00 C ATOM 199 O HIS A 15 13.822 -4.536 -2.231 1.00 0.00 O ATOM 200 CB HIS A 15 13.834 -5.934 1.001 1.00 0.00 C ATOM 201 CG HIS A 15 14.761 -6.412 2.079 1.00 0.00 C ATOM 202 ND1 HIS A 15 14.391 -7.341 3.029 1.00 0.00 N ATOM 203 CD2 HIS A 15 16.049 -6.091 2.353 1.00 0.00 C ATOM 204 CE1 HIS A 15 15.408 -7.568 3.842 1.00 0.00 C ATOM 205 NE2 HIS A 15 16.426 -6.823 3.452 1.00 0.00 N ATOM 0 H HIS A 15 14.664 -3.722 1.781 1.00 0.00 H new ATOM 0 HA HIS A 15 15.353 -5.356 -0.381 1.00 0.00 H new ATOM 0 HB2 HIS A 15 12.950 -5.495 1.464 1.00 0.00 H new ATOM 0 HB3 HIS A 15 13.497 -6.792 0.419 1.00 0.00 H new ATOM 0 HD2 HIS A 15 16.664 -5.390 1.808 1.00 0.00 H new ATOM 0 HE1 HIS A 15 15.407 -8.247 4.682 1.00 0.00 H new ATOM 0 HE2 HIS A 15 17.344 -6.796 3.895 1.00 0.00 H new ATOM 214 N ARG A 16 12.273 -4.170 -0.639 1.00 0.00 N ATOM 215 CA ARG A 16 11.248 -3.729 -1.569 1.00 0.00 C ATOM 216 C ARG A 16 11.338 -2.212 -1.718 1.00 0.00 C ATOM 217 O ARG A 16 10.348 -1.505 -1.563 1.00 0.00 O ATOM 218 CB ARG A 16 9.847 -4.152 -1.100 1.00 0.00 C ATOM 219 CG ARG A 16 9.488 -3.699 0.309 1.00 0.00 C ATOM 220 CD ARG A 16 10.122 -4.583 1.371 1.00 0.00 C ATOM 221 NE ARG A 16 9.800 -4.132 2.721 1.00 0.00 N ATOM 222 CZ ARG A 16 10.222 -4.742 3.824 1.00 0.00 C ATOM 223 NH1 ARG A 16 10.976 -5.831 3.738 1.00 0.00 N ATOM 224 NH2 ARG A 16 9.890 -4.264 5.016 1.00 0.00 N ATOM 0 H ARG A 16 11.981 -4.170 0.338 1.00 0.00 H new ATOM 0 HA ARG A 16 11.416 -4.202 -2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.109 -3.752 -1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.774 -5.239 -1.148 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.814 -2.669 0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.405 -3.710 0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.779 -5.609 1.240 1.00 0.00 H new ATOM 0 HD3 ARG A 16 11.204 -4.589 1.239 1.00 0.00 H new ATOM 0 HE ARG A 16 9.218 -3.301 2.824 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.233 -6.202 2.823 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.298 -6.297 4.586 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.310 -3.428 5.087 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.214 -4.733 5.862 1.00 0.00 H new ATOM 238 N SER A 17 12.556 -1.737 -1.992 1.00 0.00 N ATOM 239 CA SER A 17 12.858 -0.312 -2.138 1.00 0.00 C ATOM 240 C SER A 17 12.028 0.330 -3.235 1.00 0.00 C ATOM 241 O SER A 17 12.534 0.676 -4.303 1.00 0.00 O ATOM 242 CB SER A 17 14.346 -0.120 -2.431 1.00 0.00 C ATOM 243 OG SER A 17 14.728 -0.807 -3.611 1.00 0.00 O ATOM 0 H SER A 17 13.369 -2.339 -2.120 1.00 0.00 H new ATOM 0 HA SER A 17 12.604 0.178 -1.198 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.564 0.943 -2.539 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.935 -0.483 -1.589 1.00 0.00 H new ATOM 0 HG SER A 17 14.188 -0.489 -4.364 1.00 0.00 H new ATOM 249 N LYS A 18 10.752 0.488 -2.947 1.00 0.00 N ATOM 250 CA LYS A 18 9.819 1.096 -3.891 1.00 0.00 C ATOM 251 C LYS A 18 8.700 1.852 -3.176 1.00 0.00 C ATOM 252 O LYS A 18 8.189 1.407 -2.150 1.00 0.00 O ATOM 253 CB LYS A 18 9.246 0.039 -4.848 1.00 0.00 C ATOM 254 CG LYS A 18 8.874 -1.287 -4.192 1.00 0.00 C ATOM 255 CD LYS A 18 7.699 -1.145 -3.239 1.00 0.00 C ATOM 256 CE LYS A 18 7.207 -2.495 -2.747 1.00 0.00 C ATOM 257 NZ LYS A 18 6.039 -2.361 -1.834 1.00 0.00 N ATOM 0 H LYS A 18 10.330 0.204 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 18 10.376 1.825 -4.479 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.360 0.450 -5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.977 -0.153 -5.633 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.628 -2.016 -4.964 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.735 -1.676 -3.649 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.994 -0.533 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.885 -0.622 -3.741 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.931 -3.114 -3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.016 -3.009 -2.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.733 -3.304 -1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.309 -1.792 -1.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.258 -1.893 -2.336 1.00 0.00 H new ATOM 271 N CYS A 19 8.319 3.000 -3.729 1.00 0.00 N ATOM 272 CA CYS A 19 7.252 3.811 -3.150 1.00 0.00 C ATOM 273 C CYS A 19 5.954 3.645 -3.938 1.00 0.00 C ATOM 274 O CYS A 19 5.960 3.646 -5.168 1.00 0.00 O ATOM 275 CB CYS A 19 7.656 5.286 -3.101 1.00 0.00 C ATOM 276 SG CYS A 19 8.934 5.678 -1.857 1.00 0.00 S ATOM 0 H CYS A 19 8.732 3.389 -4.576 1.00 0.00 H new ATOM 0 HA CYS A 19 7.084 3.464 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.021 5.583 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 19 6.770 5.886 -2.895 1.00 0.00 H new ATOM 281 N GLY A 20 4.847 3.498 -3.216 1.00 0.00 N ATOM 282 CA GLY A 20 3.552 3.325 -3.854 1.00 0.00 C ATOM 283 C GLY A 20 2.426 3.240 -2.841 1.00 0.00 C ATOM 284 O GLY A 20 2.644 2.837 -1.706 1.00 0.00 O ATOM 0 H GLY A 20 4.823 3.496 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.368 4.158 -4.532 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.564 2.419 -4.459 1.00 0.00 H new ATOM 288 N MET A 21 1.224 3.631 -3.243 1.00 0.00 N ATOM 289 CA MET A 21 0.076 3.596 -2.341 1.00 0.00 C ATOM 290 C MET A 21 -0.540 2.196 -2.270 1.00 0.00 C ATOM 291 O MET A 21 -0.914 1.621 -3.292 1.00 0.00 O ATOM 292 CB MET A 21 -0.976 4.608 -2.796 1.00 0.00 C ATOM 293 CG MET A 21 -0.475 6.044 -2.801 1.00 0.00 C ATOM 294 SD MET A 21 -1.709 7.208 -3.414 1.00 0.00 S ATOM 295 CE MET A 21 -1.945 6.600 -5.083 1.00 0.00 C ATOM 0 H MET A 21 1.017 3.974 -4.181 1.00 0.00 H new ATOM 0 HA MET A 21 0.426 3.859 -1.343 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.311 4.345 -3.799 1.00 0.00 H new ATOM 0 HB3 MET A 21 -1.844 4.537 -2.141 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.185 6.327 -1.789 1.00 0.00 H new ATOM 0 HG3 MET A 21 0.420 6.110 -3.419 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.335 7.401 -5.710 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.991 6.257 -5.484 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.653 5.771 -5.072 1.00 0.00 H new ATOM 305 N CYS A 22 -0.658 1.661 -1.052 1.00 0.00 N ATOM 306 CA CYS A 22 -1.246 0.336 -0.845 1.00 0.00 C ATOM 307 C CYS A 22 -2.765 0.430 -0.719 1.00 0.00 C ATOM 308 O CYS A 22 -3.330 0.093 0.322 1.00 0.00 O ATOM 309 CB CYS A 22 -0.669 -0.335 0.408 1.00 0.00 C ATOM 310 SG CYS A 22 1.036 -0.958 0.227 1.00 0.00 S ATOM 0 H CYS A 22 -0.354 2.125 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.997 -0.271 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.694 0.380 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.316 -1.166 0.689 1.00 0.00 H new