USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 2.036 4.517 -1.409 1.00 0.00 N ATOM 89 CA CYS A 8 1.138 5.639 -1.641 1.00 0.00 C ATOM 90 C CYS A 8 1.704 6.894 -0.986 1.00 0.00 C ATOM 91 O CYS A 8 2.266 6.834 0.107 1.00 0.00 O ATOM 92 CB CYS A 8 -0.259 5.330 -1.091 1.00 0.00 C ATOM 93 SG CYS A 8 -1.427 6.561 -1.722 1.00 0.00 S ATOM 0 HA CYS A 8 1.051 5.808 -2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.569 4.329 -1.391 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.247 5.347 -0.001 1.00 0.00 H new ATOM 98 N GLY A 9 1.574 8.025 -1.664 1.00 0.00 N ATOM 99 CA GLY A 9 2.101 9.278 -1.136 1.00 0.00 C ATOM 100 C GLY A 9 1.469 9.612 0.208 1.00 0.00 C ATOM 101 O GLY A 9 2.141 10.098 1.118 1.00 0.00 O ATOM 0 H GLY A 9 1.114 8.103 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.183 9.204 -1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.908 10.085 -1.843 1.00 0.00 H new ATOM 105 N GLY A 10 0.174 9.352 0.331 1.00 0.00 N ATOM 106 CA GLY A 10 -0.531 9.632 1.575 1.00 0.00 C ATOM 107 C GLY A 10 -0.105 8.675 2.686 1.00 0.00 C ATOM 108 O GLY A 10 0.037 9.080 3.841 1.00 0.00 O ATOM 0 H GLY A 10 -0.405 8.952 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.335 10.659 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.606 9.548 1.413 1.00 0.00 H new ATOM 112 N VAL A 11 0.080 7.403 2.341 1.00 0.00 N ATOM 113 CA VAL A 11 0.469 6.404 3.334 1.00 0.00 C ATOM 114 C VAL A 11 1.365 5.319 2.744 1.00 0.00 C ATOM 115 O VAL A 11 1.313 5.032 1.548 1.00 0.00 O ATOM 116 CB VAL A 11 -0.778 5.702 3.866 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.299 6.405 5.116 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.860 5.729 2.787 1.00 0.00 C ATOM 0 H VAL A 11 -0.031 7.042 1.393 1.00 0.00 H new ATOM 0 HA VAL A 11 1.010 6.936 4.117 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.523 4.674 4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.188 5.889 5.480 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.530 6.391 5.888 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.552 7.437 4.874 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.755 5.230 3.157 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.098 6.763 2.536 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.499 5.214 1.897 1.00 0.00 H new ATOM 128 N PRO A 12 2.136 4.653 3.562 1.00 0.00 N ATOM 129 CA PRO A 12 2.964 3.534 3.085 1.00 0.00 C ATOM 130 C PRO A 12 2.097 2.284 3.045 1.00 0.00 C ATOM 131 O PRO A 12 1.513 1.893 4.055 1.00 0.00 O ATOM 132 CB PRO A 12 4.060 3.430 4.142 1.00 0.00 C ATOM 133 CG PRO A 12 3.431 3.917 5.407 1.00 0.00 C ATOM 134 CD PRO A 12 2.304 4.881 5.005 1.00 0.00 C ATOM 0 HA PRO A 12 3.382 3.664 2.087 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.410 2.403 4.246 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.925 4.036 3.873 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.037 3.083 5.988 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.166 4.422 6.034 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.385 4.670 5.552 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.570 5.916 5.217 1.00 0.00 H new ATOM 142 N CYS A 13 1.994 1.676 1.880 1.00 0.00 N ATOM 143 CA CYS A 13 1.165 0.489 1.735 1.00 0.00 C ATOM 144 C CYS A 13 1.712 -0.401 0.627 1.00 0.00 C ATOM 145 O CYS A 13 1.652 -0.039 -0.543 1.00 0.00 O ATOM 146 CB CYS A 13 -0.264 0.925 1.398 1.00 0.00 C ATOM 147 SG CYS A 13 -1.378 -0.493 1.522 1.00 0.00 S ATOM 0 H CYS A 13 2.466 1.977 1.028 1.00 0.00 H new ATOM 0 HA CYS A 13 1.169 -0.078 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.585 1.713 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.300 1.341 0.391 1.00 0.00 H new ATOM 152 N LYS A 14 2.245 -1.562 1.004 1.00 0.00 N ATOM 153 CA LYS A 14 2.820 -2.492 0.031 1.00 0.00 C ATOM 154 C LYS A 14 1.784 -2.959 -0.986 1.00 0.00 C ATOM 155 O LYS A 14 2.094 -3.079 -2.171 1.00 0.00 O ATOM 156 CB LYS A 14 3.401 -3.706 0.758 1.00 0.00 C ATOM 157 CG LYS A 14 4.651 -3.286 1.533 1.00 0.00 C ATOM 158 CD LYS A 14 5.225 -4.496 2.273 1.00 0.00 C ATOM 159 CE LYS A 14 6.487 -4.080 3.032 1.00 0.00 C ATOM 160 NZ LYS A 14 7.035 -5.256 3.766 1.00 0.00 N ATOM 0 H LYS A 14 2.291 -1.881 1.972 1.00 0.00 H new ATOM 0 HA LYS A 14 3.607 -1.964 -0.507 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.660 -4.124 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.650 -4.488 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.395 -2.878 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.403 -2.497 2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.486 -4.895 2.967 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.459 -5.291 1.565 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.232 -3.693 2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.256 -3.277 3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.893 -4.974 4.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.325 -5.606 4.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.270 -6.009 3.089 1.00 0.00 H new ATOM 174 N PHE A 15 0.569 -3.227 -0.527 1.00 0.00 N ATOM 175 CA PHE A 15 -0.481 -3.680 -1.430 1.00 0.00 C ATOM 176 C PHE A 15 -1.861 -3.324 -0.888 1.00 0.00 C ATOM 177 O PHE A 15 -2.149 -3.530 0.290 1.00 0.00 O ATOM 178 CB PHE A 15 -0.382 -5.190 -1.637 1.00 0.00 C ATOM 179 CG PHE A 15 -1.513 -5.643 -2.525 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.443 -5.432 -3.906 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.634 -6.268 -1.967 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.492 -5.847 -4.732 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.685 -6.684 -2.794 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.614 -6.473 -4.176 1.00 0.00 C ATOM 0 H PHE A 15 0.288 -3.141 0.450 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.345 -3.174 -2.386 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.576 -5.445 -2.089 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.429 -5.705 -0.677 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.578 -4.948 -4.335 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.689 -6.429 -0.900 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.437 -5.685 -5.798 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.550 -7.168 -2.365 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.425 -6.793 -4.813 1.00 0.00 H new ATOM 194 N GLY A 16 -2.710 -2.790 -1.761 1.00 0.00 N ATOM 195 CA GLY A 16 -4.061 -2.410 -1.365 1.00 0.00 C ATOM 196 C GLY A 16 -4.535 -1.195 -2.153 1.00 0.00 C ATOM 197 O GLY A 16 -3.882 -0.769 -3.107 1.00 0.00 O ATOM 0 H GLY A 16 -2.488 -2.612 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.742 -3.245 -1.531 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.083 -2.188 -0.298 1.00 0.00 H new ATOM 201 N CYS A 17 -5.669 -0.639 -1.747 1.00 0.00 N ATOM 202 CA CYS A 17 -6.219 0.531 -2.419 1.00 0.00 C ATOM 203 C CYS A 17 -5.923 1.780 -1.598 1.00 0.00 C ATOM 204 O CYS A 17 -6.183 1.814 -0.397 1.00 0.00 O ATOM 205 CB CYS A 17 -7.732 0.375 -2.583 1.00 0.00 C ATOM 206 SG CYS A 17 -8.088 -1.107 -3.558 1.00 0.00 S ATOM 0 H CYS A 17 -6.223 -0.977 -0.960 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.759 0.625 -3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.208 0.302 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.147 1.255 -3.075 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.374 -1.238 -3.694 1.00 0.00 H new ATOM 211 N CYS A 18 -5.370 2.801 -2.244 1.00 0.00 N ATOM 212 CA CYS A 18 -5.039 4.031 -1.535 1.00 0.00 C ATOM 213 C CYS A 18 -6.053 5.129 -1.841 1.00 0.00 C ATOM 214 O CYS A 18 -6.114 5.640 -2.958 1.00 0.00 O ATOM 215 CB CYS A 18 -3.639 4.501 -1.934 1.00 0.00 C ATOM 216 SG CYS A 18 -3.215 5.983 -0.984 1.00 0.00 S ATOM 0 H CYS A 18 -5.145 2.803 -3.239 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.065 3.824 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.910 3.713 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.606 4.717 -3.002 1.00 0.00 H new ATOM 221 N ARG A 19 -6.834 5.491 -0.830 1.00 0.00 N ATOM 222 CA ARG A 19 -7.837 6.536 -0.976 1.00 0.00 C ATOM 223 C ARG A 19 -7.892 7.405 0.276 1.00 0.00 C ATOM 224 O ARG A 19 -7.647 6.924 1.381 1.00 0.00 O ATOM 225 CB ARG A 19 -9.205 5.921 -1.241 1.00 0.00 C ATOM 226 CG ARG A 19 -9.197 5.355 -2.652 1.00 0.00 C ATOM 227 CD ARG A 19 -10.519 4.665 -2.952 1.00 0.00 C ATOM 228 NE ARG A 19 -10.514 4.247 -4.341 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.537 3.584 -4.886 1.00 0.00 C ATOM 230 NH1 ARG A 19 -12.597 3.286 -4.175 1.00 0.00 N ATOM 231 NH2 ARG A 19 -11.483 3.230 -6.138 1.00 0.00 N ATOM 0 H ARG A 19 -6.791 5.075 0.100 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.559 7.162 -1.824 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.417 5.135 -0.516 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.988 6.672 -1.135 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.026 6.156 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.376 4.646 -2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.654 3.804 -2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.352 5.343 -2.763 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.703 4.466 -4.920 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.647 3.561 -3.194 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.372 2.779 -4.603 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.662 3.459 -6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.262 2.723 -6.559 1.00 0.00 H new ATOM 245 N GLU A 20 -8.220 8.679 0.102 1.00 0.00 N ATOM 246 CA GLU A 20 -8.307 9.593 1.236 1.00 0.00 C ATOM 247 C GLU A 20 -7.041 9.523 2.090 1.00 0.00 C ATOM 248 O GLU A 20 -7.104 9.559 3.319 1.00 0.00 O ATOM 249 CB GLU A 20 -9.528 9.251 2.091 1.00 0.00 C ATOM 250 CG GLU A 20 -10.802 9.608 1.322 1.00 0.00 C ATOM 251 CD GLU A 20 -12.027 9.089 2.068 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.857 8.236 2.923 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.116 9.554 1.775 1.00 0.00 O ATOM 0 H GLU A 20 -8.428 9.101 -0.803 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.408 10.607 0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.526 8.190 2.340 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.492 9.800 3.032 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.872 10.689 1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.766 9.176 0.322 1.00 0.00 H new ATOM 260 N ASP A 21 -5.896 9.435 1.422 1.00 0.00 N ATOM 261 CA ASP A 21 -4.603 9.373 2.101 1.00 0.00 C ATOM 262 C ASP A 21 -4.510 8.179 3.051 1.00 0.00 C ATOM 263 O ASP A 21 -3.725 8.196 3.999 1.00 0.00 O ATOM 264 CB ASP A 21 -4.366 10.668 2.881 1.00 0.00 C ATOM 265 CG ASP A 21 -4.128 11.821 1.911 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.888 11.548 0.747 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.187 12.960 2.347 1.00 0.00 O ATOM 0 H ASP A 21 -5.835 9.405 0.404 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.836 9.250 1.336 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.227 10.885 3.513 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.506 10.553 3.541 1.00 0.00 H new ATOM 272 N ARG A 22 -5.290 7.138 2.783 1.00 0.00 N ATOM 273 CA ARG A 22 -5.255 5.938 3.616 1.00 0.00 C ATOM 274 C ARG A 22 -5.318 4.688 2.743 1.00 0.00 C ATOM 275 O ARG A 22 -5.985 4.678 1.709 1.00 0.00 O ATOM 276 CB ARG A 22 -6.418 5.938 4.608 1.00 0.00 C ATOM 277 CG ARG A 22 -6.252 7.105 5.585 1.00 0.00 C ATOM 278 CD ARG A 22 -7.508 7.238 6.449 1.00 0.00 C ATOM 279 NE ARG A 22 -8.647 7.638 5.629 1.00 0.00 N ATOM 280 CZ ARG A 22 -9.876 7.740 6.137 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.107 7.475 7.397 1.00 0.00 N ATOM 282 NH2 ARG A 22 -10.859 8.122 5.368 1.00 0.00 N ATOM 0 H ARG A 22 -5.948 7.098 2.005 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.319 5.936 4.175 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.365 6.027 4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.446 4.994 5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.380 6.941 6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.078 8.030 5.035 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.721 6.289 6.941 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.341 7.974 7.235 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.499 7.845 4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.342 7.186 8.006 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.053 7.558 7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.684 8.340 4.387 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.802 8.203 5.748 1.00 0.00 H new ATOM 296 N CYS A 23 -4.620 3.636 3.157 1.00 0.00 N ATOM 297 CA CYS A 23 -4.611 2.398 2.388 1.00 0.00 C ATOM 298 C CYS A 23 -5.507 1.344 3.032 1.00 0.00 C ATOM 299 O CYS A 23 -5.325 0.983 4.195 1.00 0.00 O ATOM 300 CB CYS A 23 -3.186 1.853 2.269 1.00 0.00 C ATOM 301 SG CYS A 23 -3.230 0.297 1.336 1.00 0.00 S ATOM 0 H CYS A 23 -4.060 3.615 4.009 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.996 2.623 1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.546 2.577 1.765 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.762 1.687 3.259 1.00 0.00 H new ATOM 306 N ARG A 24 -6.470 0.852 2.260 1.00 0.00 N ATOM 307 CA ARG A 24 -7.391 -0.167 2.749 1.00 0.00 C ATOM 308 C ARG A 24 -7.276 -1.428 1.902 1.00 0.00 C ATOM 309 O ARG A 24 -7.246 -1.358 0.673 1.00 0.00 O ATOM 310 CB ARG A 24 -8.831 0.339 2.682 1.00 0.00 C ATOM 311 CG ARG A 24 -9.754 -0.670 3.356 1.00 0.00 C ATOM 312 CD ARG A 24 -11.205 -0.274 3.095 1.00 0.00 C ATOM 313 NE ARG A 24 -12.092 -1.082 3.915 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.417 -0.948 3.862 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.972 -0.077 3.059 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.171 -1.691 4.627 1.00 0.00 N ATOM 0 H ARG A 24 -6.633 1.142 1.296 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.131 -0.391 3.784 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.911 1.308 3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.129 0.484 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.562 -1.671 2.970 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.560 -0.699 4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.349 0.783 3.320 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.445 -0.411 2.041 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.689 -1.772 4.549 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.389 0.511 2.463 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.987 0.014 3.029 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.745 -2.368 5.260 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.186 -1.594 4.592 1.00 0.00 H new