USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.138 2.482 0.828 1.00 0.00 N ATOM 93 CA CYS A 8 1.209 2.115 1.727 1.00 0.00 C ATOM 94 C CYS A 8 2.467 2.932 1.449 1.00 0.00 C ATOM 95 O CYS A 8 2.577 3.526 0.377 1.00 0.00 O ATOM 96 CB CYS A 8 1.497 0.632 1.628 1.00 0.00 C ATOM 97 SG CYS A 8 0.318 -0.414 2.535 1.00 0.00 S ATOM 0 HA CYS A 8 0.888 2.338 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.492 0.341 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.501 0.442 2.006 1.00 0.00 H new ATOM 102 N PRO A 9 3.434 2.975 2.404 1.00 0.00 N ATOM 103 CA PRO A 9 4.698 3.698 2.260 1.00 0.00 C ATOM 104 C PRO A 9 5.127 3.846 0.809 1.00 0.00 C ATOM 105 O PRO A 9 4.549 3.234 -0.086 1.00 0.00 O ATOM 106 CB PRO A 9 5.694 2.833 3.052 1.00 0.00 C ATOM 107 CG PRO A 9 4.868 1.875 3.863 1.00 0.00 C ATOM 108 CD PRO A 9 3.419 2.271 3.687 1.00 0.00 C ATOM 0 HA PRO A 9 4.628 4.723 2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.363 2.297 2.380 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.318 3.451 3.697 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.030 0.850 3.529 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.153 1.916 4.914 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.761 1.402 3.665 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.073 2.913 4.497 1.00 0.00 H new ATOM 116 N SER A 10 6.155 4.639 0.562 1.00 0.00 N ATOM 117 CA SER A 10 6.621 4.828 -0.794 1.00 0.00 C ATOM 118 C SER A 10 6.902 3.491 -1.457 1.00 0.00 C ATOM 119 O SER A 10 7.742 2.720 -0.990 1.00 0.00 O ATOM 120 CB SER A 10 7.895 5.660 -0.796 1.00 0.00 C ATOM 121 OG SER A 10 7.709 6.890 -0.119 1.00 0.00 O ATOM 0 H SER A 10 6.674 5.154 1.273 1.00 0.00 H new ATOM 0 HA SER A 10 5.840 5.346 -1.351 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.699 5.099 -0.320 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.205 5.851 -1.823 1.00 0.00 H new ATOM 0 HG SER A 10 8.545 7.402 -0.135 1.00 0.00 H new ATOM 127 N GLY A 11 6.266 3.262 -2.598 1.00 0.00 N ATOM 128 CA GLY A 11 6.564 2.056 -3.339 1.00 0.00 C ATOM 129 C GLY A 11 6.047 0.787 -2.702 1.00 0.00 C ATOM 130 O GLY A 11 6.445 -0.301 -3.122 1.00 0.00 O ATOM 0 H GLY A 11 5.565 3.875 -3.015 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.140 2.145 -4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.645 1.975 -3.457 1.00 0.00 H new ATOM 134 N CYS A 12 5.185 0.874 -1.689 1.00 0.00 N ATOM 135 CA CYS A 12 4.687 -0.341 -1.053 1.00 0.00 C ATOM 136 C CYS A 12 3.671 -1.060 -1.927 1.00 0.00 C ATOM 137 O CYS A 12 3.041 -0.453 -2.793 1.00 0.00 O ATOM 138 CB CYS A 12 4.048 -0.023 0.289 1.00 0.00 C ATOM 139 SG CYS A 12 3.735 -1.495 1.320 1.00 0.00 S ATOM 0 H CYS A 12 4.827 1.747 -1.301 1.00 0.00 H new ATOM 0 HA CYS A 12 5.546 -0.996 -0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.696 0.662 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.105 0.497 0.118 1.00 0.00 H new ATOM 144 N SER A 13 3.474 -2.346 -1.656 1.00 0.00 N ATOM 145 CA SER A 13 2.488 -3.134 -2.375 1.00 0.00 C ATOM 146 C SER A 13 1.069 -2.717 -1.958 1.00 0.00 C ATOM 147 O SER A 13 0.701 -2.808 -0.790 1.00 0.00 O ATOM 148 CB SER A 13 2.719 -4.622 -2.121 1.00 0.00 C ATOM 149 OG SER A 13 3.973 -5.040 -2.633 1.00 0.00 O ATOM 0 H SER A 13 3.987 -2.863 -0.942 1.00 0.00 H new ATOM 0 HA SER A 13 2.595 -2.950 -3.444 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.675 -4.822 -1.050 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.922 -5.201 -2.586 1.00 0.00 H new ATOM 0 HG SER A 13 4.097 -5.996 -2.456 1.00 0.00 H new ATOM 155 N GLY A 14 0.294 -2.246 -2.921 1.00 0.00 N ATOM 156 CA GLY A 14 -1.070 -1.801 -2.637 1.00 0.00 C ATOM 157 C GLY A 14 -1.877 -2.791 -1.826 1.00 0.00 C ATOM 158 O GLY A 14 -2.573 -2.413 -0.883 1.00 0.00 O ATOM 0 H GLY A 14 0.577 -2.160 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.029 -0.853 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.584 -1.612 -3.579 1.00 0.00 H new ATOM 162 N ASP A 15 -1.827 -4.047 -2.222 1.00 0.00 N ATOM 163 CA ASP A 15 -2.605 -5.091 -1.558 1.00 0.00 C ATOM 164 C ASP A 15 -2.092 -5.329 -0.147 1.00 0.00 C ATOM 165 O ASP A 15 -2.734 -6.014 0.650 1.00 0.00 O ATOM 166 CB ASP A 15 -2.542 -6.400 -2.347 1.00 0.00 C ATOM 167 CG ASP A 15 -3.799 -7.231 -2.188 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.900 -6.698 -2.447 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.685 -8.414 -1.806 1.00 0.00 O ATOM 0 H ASP A 15 -1.257 -4.377 -3.001 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.640 -4.752 -1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.388 -6.178 -3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.681 -6.980 -2.015 1.00 0.00 H new ATOM 174 N CYS A 16 -0.962 -4.718 0.176 1.00 0.00 N ATOM 175 CA CYS A 16 -0.407 -4.827 1.516 1.00 0.00 C ATOM 176 C CYS A 16 -1.092 -3.809 2.419 1.00 0.00 C ATOM 177 O CYS A 16 -0.830 -3.755 3.622 1.00 0.00 O ATOM 178 CB CYS A 16 1.110 -4.597 1.520 1.00 0.00 C ATOM 179 SG CYS A 16 2.080 -5.954 0.781 1.00 0.00 S ATOM 0 H CYS A 16 -0.415 -4.145 -0.467 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.585 -5.837 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.327 -3.676 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.440 -4.449 2.548 1.00 0.00 H new ATOM 184 N TYR A 17 -1.998 -3.018 1.831 1.00 0.00 N ATOM 185 CA TYR A 17 -2.755 -2.024 2.553 1.00 0.00 C ATOM 186 C TYR A 17 -3.932 -2.679 3.277 1.00 0.00 C ATOM 187 O TYR A 17 -4.489 -3.650 2.763 1.00 0.00 O ATOM 188 CB TYR A 17 -3.266 -0.987 1.557 1.00 0.00 C ATOM 189 CG TYR A 17 -3.599 0.320 2.210 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.592 1.216 2.506 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.895 0.635 2.580 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.857 2.399 3.152 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.170 1.813 3.239 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.144 2.692 3.527 1.00 0.00 C ATOM 195 OH TYR A 17 -4.413 3.865 4.193 1.00 0.00 O ATOM 0 H TYR A 17 -2.217 -3.061 0.836 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.120 -1.545 3.298 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.511 -0.823 0.788 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.153 -1.375 1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.576 0.983 2.224 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.698 -0.049 2.350 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.058 3.094 3.363 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.183 2.048 3.529 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.372 3.920 4.385 1.00 0.00 H new ATOM 205 N PRO A 18 -4.372 -2.183 4.456 1.00 0.00 N ATOM 206 CA PRO A 18 -3.809 -1.039 5.180 1.00 0.00 C ATOM 207 C PRO A 18 -2.734 -1.461 6.167 1.00 0.00 C ATOM 208 O PRO A 18 -2.350 -0.688 7.044 1.00 0.00 O ATOM 209 CB PRO A 18 -5.002 -0.507 5.980 1.00 0.00 C ATOM 210 CG PRO A 18 -6.040 -1.586 5.970 1.00 0.00 C ATOM 211 CD PRO A 18 -5.487 -2.751 5.196 1.00 0.00 C ATOM 0 HA PRO A 18 -3.351 -0.324 4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.706 -0.263 7.000 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.390 0.408 5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.287 -1.887 6.988 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.961 -1.226 5.511 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.160 -3.552 5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.235 -3.177 4.527 1.00 0.00 H new ATOM 219 N GLU A 19 -2.260 -2.690 6.032 1.00 0.00 N ATOM 220 CA GLU A 19 -1.240 -3.210 6.929 1.00 0.00 C ATOM 221 C GLU A 19 0.048 -2.405 6.778 1.00 0.00 C ATOM 222 O GLU A 19 0.649 -1.976 7.763 1.00 0.00 O ATOM 223 CB GLU A 19 -1.019 -4.701 6.650 1.00 0.00 C ATOM 224 CG GLU A 19 0.000 -5.345 7.566 1.00 0.00 C ATOM 225 CD GLU A 19 -0.560 -6.502 8.366 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.045 -7.472 7.744 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.503 -6.445 9.611 1.00 0.00 O ATOM 0 H GLU A 19 -2.565 -3.345 5.311 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.570 -3.109 7.963 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.969 -5.226 6.751 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.695 -4.825 5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.842 -5.698 6.970 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.388 -4.592 8.252 1.00 0.00 H new ATOM 234 N CYS A 20 0.442 -2.187 5.531 1.00 0.00 N ATOM 235 CA CYS A 20 1.633 -1.415 5.198 1.00 0.00 C ATOM 236 C CYS A 20 2.860 -1.764 6.033 1.00 0.00 C ATOM 237 O CYS A 20 3.620 -0.878 6.425 1.00 0.00 O ATOM 238 CB CYS A 20 1.321 0.071 5.346 1.00 0.00 C ATOM 239 SG CYS A 20 -0.013 0.630 4.247 1.00 0.00 S ATOM 0 H CYS A 20 -0.058 -2.543 4.716 1.00 0.00 H new ATOM 0 HA CYS A 20 1.888 -1.669 4.169 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.043 0.277 6.380 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.222 0.648 5.137 1.00 0.00 H new ATOM 244 N PRO A 21 3.114 -3.054 6.273 1.00 0.00 N ATOM 245 CA PRO A 21 4.293 -3.476 7.009 1.00 0.00 C ATOM 246 C PRO A 21 5.514 -3.364 6.102 1.00 0.00 C ATOM 247 O PRO A 21 5.378 -3.471 4.882 1.00 0.00 O ATOM 248 CB PRO A 21 3.995 -4.941 7.336 1.00 0.00 C ATOM 249 CG PRO A 21 3.154 -5.387 6.196 1.00 0.00 C ATOM 250 CD PRO A 21 2.315 -4.197 5.807 1.00 0.00 C ATOM 0 HA PRO A 21 4.499 -2.881 7.899 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.910 -5.529 7.414 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.470 -5.041 8.286 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.772 -5.718 5.361 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.526 -6.231 6.481 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.146 -4.158 4.731 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.335 -4.223 6.283 1.00 0.00 H new ATOM 258 N PRO A 22 6.716 -3.133 6.647 1.00 0.00 N ATOM 259 CA PRO A 22 7.906 -3.000 5.810 1.00 0.00 C ATOM 260 C PRO A 22 8.125 -4.220 4.923 1.00 0.00 C ATOM 261 O PRO A 22 8.354 -4.111 3.719 1.00 0.00 O ATOM 262 CB PRO A 22 9.067 -2.843 6.798 1.00 0.00 C ATOM 263 CG PRO A 22 8.504 -2.975 8.179 1.00 0.00 C ATOM 264 CD PRO A 22 7.001 -2.972 8.086 1.00 0.00 C ATOM 0 HA PRO A 22 7.813 -2.154 5.129 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.827 -3.603 6.620 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.549 -1.874 6.672 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.853 -3.897 8.643 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.846 -2.153 8.807 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.566 -3.784 8.669 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.582 -2.043 8.471 1.00 0.00 H new ATOM 272 N GLY A 23 8.067 -5.371 5.555 1.00 0.00 N ATOM 273 CA GLY A 23 8.265 -6.641 4.879 1.00 0.00 C ATOM 274 C GLY A 23 7.381 -6.805 3.653 1.00 0.00 C ATOM 275 O GLY A 23 7.860 -7.147 2.573 1.00 0.00 O ATOM 0 H GLY A 23 7.881 -5.457 6.554 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.310 -6.729 4.581 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.063 -7.453 5.577 1.00 0.00 H new ATOM 279 N CYS A 24 6.090 -6.555 3.826 1.00 0.00 N ATOM 280 CA CYS A 24 5.129 -6.666 2.738 1.00 0.00 C ATOM 281 C CYS A 24 5.402 -5.610 1.673 1.00 0.00 C ATOM 282 O CYS A 24 5.083 -5.800 0.500 1.00 0.00 O ATOM 283 CB CYS A 24 3.722 -6.516 3.298 1.00 0.00 C ATOM 284 SG CYS A 24 2.390 -7.265 2.299 1.00 0.00 S ATOM 0 H CYS A 24 5.682 -6.272 4.717 1.00 0.00 H new ATOM 0 HA CYS A 24 5.225 -7.645 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.698 -6.959 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.509 -5.454 3.417 1.00 0.00 H new ATOM 289 N CYS A 25 5.995 -4.494 2.094 1.00 0.00 N ATOM 290 CA CYS A 25 6.315 -3.400 1.187 1.00 0.00 C ATOM 291 C CYS A 25 7.516 -3.748 0.318 1.00 0.00 C ATOM 292 O CYS A 25 7.517 -3.504 -0.888 1.00 0.00 O ATOM 293 CB CYS A 25 6.617 -2.142 1.994 1.00 0.00 C ATOM 294 SG CYS A 25 5.153 -1.389 2.765 1.00 0.00 S ATOM 0 H CYS A 25 6.264 -4.326 3.064 1.00 0.00 H new ATOM 0 HA CYS A 25 5.457 -3.227 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.340 -2.387 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.089 -1.408 1.341 1.00 0.00 H new