USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 88 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 8 CYS SG : rot 180:sc= 0 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 16 CYS SG : rot -48:sc= -0.165 USER MOD Single : A 17 TYR OH : rot 180:sc= -4.27! USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.473 -6.187 -3.597 1.00 0.00 N ATOM 93 CA CYS A 8 0.043 -5.043 -2.798 1.00 0.00 C ATOM 94 C CYS A 8 -1.323 -5.300 -2.194 1.00 0.00 C ATOM 95 O CYS A 8 -2.234 -5.745 -2.894 1.00 0.00 O ATOM 96 CB CYS A 8 -0.042 -3.785 -3.651 1.00 0.00 C ATOM 97 SG CYS A 8 1.438 -3.470 -4.674 1.00 0.00 S ATOM 0 HA CYS A 8 0.781 -4.902 -2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.911 -3.861 -4.304 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.207 -2.928 -2.998 1.00 0.00 H new ATOM 0 HG CYS A 8 1.266 -2.381 -5.362 1.00 0.00 H new ATOM 102 N PRO A 9 -1.518 -5.004 -0.901 1.00 0.00 N ATOM 103 CA PRO A 9 -2.814 -5.198 -0.276 1.00 0.00 C ATOM 104 C PRO A 9 -3.870 -4.380 -0.997 1.00 0.00 C ATOM 105 O PRO A 9 -3.648 -3.220 -1.339 1.00 0.00 O ATOM 106 CB PRO A 9 -2.622 -4.699 1.153 1.00 0.00 C ATOM 107 CG PRO A 9 -1.152 -4.725 1.374 1.00 0.00 C ATOM 108 CD PRO A 9 -0.531 -4.442 0.038 1.00 0.00 C ATOM 0 HA PRO A 9 -3.149 -6.235 -0.308 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.022 -3.693 1.277 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.140 -5.338 1.868 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.854 -3.978 2.109 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.831 -5.694 1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.382 -3.374 -0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.444 -4.919 -0.065 1.00 0.00 H new ATOM 116 N SER A 10 -5.006 -4.994 -1.229 1.00 0.00 N ATOM 117 CA SER A 10 -6.117 -4.341 -1.916 1.00 0.00 C ATOM 118 C SER A 10 -6.382 -2.956 -1.337 1.00 0.00 C ATOM 119 O SER A 10 -6.786 -2.022 -2.041 1.00 0.00 O ATOM 120 CB SER A 10 -7.380 -5.201 -1.821 1.00 0.00 C ATOM 121 OG SER A 10 -7.136 -6.517 -2.286 1.00 0.00 O ATOM 0 H SER A 10 -5.195 -5.957 -0.952 1.00 0.00 H new ATOM 0 HA SER A 10 -5.843 -4.226 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.724 -5.235 -0.787 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.178 -4.747 -2.408 1.00 0.00 H new ATOM 0 HG SER A 10 -7.957 -7.047 -2.214 1.00 0.00 H new ATOM 127 N VAL A 11 -6.148 -2.837 -0.043 1.00 0.00 N ATOM 128 CA VAL A 11 -6.354 -1.580 0.654 1.00 0.00 C ATOM 129 C VAL A 11 -5.511 -0.482 0.029 1.00 0.00 C ATOM 130 O VAL A 11 -5.873 0.693 0.078 1.00 0.00 O ATOM 131 CB VAL A 11 -6.023 -1.669 2.161 1.00 0.00 C ATOM 132 CG1 VAL A 11 -7.163 -2.327 2.922 1.00 0.00 C ATOM 133 CG2 VAL A 11 -4.708 -2.402 2.417 1.00 0.00 C ATOM 0 H VAL A 11 -5.814 -3.598 0.548 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.414 -1.347 0.557 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.900 -0.650 2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.911 -2.380 3.981 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.072 -1.740 2.795 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.325 -3.334 2.536 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.516 -2.441 3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.774 -3.416 2.023 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.894 -1.873 1.921 1.00 0.00 H new ATOM 143 N CYS A 12 -4.391 -0.867 -0.571 1.00 0.00 N ATOM 144 CA CYS A 12 -3.525 0.090 -1.212 1.00 0.00 C ATOM 145 C CYS A 12 -4.155 0.606 -2.492 1.00 0.00 C ATOM 146 O CYS A 12 -3.845 1.710 -2.942 1.00 0.00 O ATOM 147 CB CYS A 12 -2.170 -0.541 -1.497 1.00 0.00 C ATOM 148 SG CYS A 12 -1.130 -0.719 -0.021 1.00 0.00 S ATOM 0 H CYS A 12 -4.070 -1.834 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.381 0.936 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.322 -1.523 -1.945 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.643 0.067 -2.232 1.00 0.00 H new ATOM 153 N SER A 13 -5.075 -0.170 -3.052 1.00 0.00 N ATOM 154 CA SER A 13 -5.769 0.263 -4.247 1.00 0.00 C ATOM 155 C SER A 13 -6.668 1.411 -3.839 1.00 0.00 C ATOM 156 O SER A 13 -6.854 2.377 -4.579 1.00 0.00 O ATOM 157 CB SER A 13 -6.589 -0.878 -4.857 1.00 0.00 C ATOM 158 OG SER A 13 -6.501 -0.869 -6.272 1.00 0.00 O ATOM 0 H SER A 13 -5.351 -1.087 -2.701 1.00 0.00 H new ATOM 0 HA SER A 13 -5.057 0.576 -5.010 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.231 -1.833 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.632 -0.783 -4.554 1.00 0.00 H new ATOM 0 HG SER A 13 -7.031 -1.608 -6.637 1.00 0.00 H new ATOM 164 N GLY A 14 -7.184 1.312 -2.614 1.00 0.00 N ATOM 165 CA GLY A 14 -8.010 2.360 -2.086 1.00 0.00 C ATOM 166 C GLY A 14 -7.225 3.319 -1.207 1.00 0.00 C ATOM 167 O GLY A 14 -6.702 4.321 -1.694 1.00 0.00 O ATOM 0 H GLY A 14 -7.038 0.521 -1.987 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -8.464 2.912 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.824 1.923 -1.508 1.00 0.00 H new ATOM 171 N ASP A 15 -7.137 3.020 0.089 1.00 0.00 N ATOM 172 CA ASP A 15 -6.408 3.867 1.014 1.00 0.00 C ATOM 173 C ASP A 15 -4.921 3.606 1.004 1.00 0.00 C ATOM 174 O ASP A 15 -4.452 2.594 1.524 1.00 0.00 O ATOM 175 CB ASP A 15 -6.921 3.733 2.418 1.00 0.00 C ATOM 176 CG ASP A 15 -8.433 3.643 2.496 1.00 0.00 C ATOM 177 OD1 ASP A 15 -9.094 4.702 2.437 1.00 0.00 O ATOM 178 OD2 ASP A 15 -8.956 2.516 2.613 1.00 0.00 O ATOM 0 H ASP A 15 -7.563 2.197 0.515 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.577 4.885 0.663 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.487 2.843 2.873 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.584 4.588 3.004 1.00 0.00 H new ATOM 183 N CYS A 16 -4.186 4.530 0.453 1.00 0.00 N ATOM 184 CA CYS A 16 -2.739 4.409 0.422 1.00 0.00 C ATOM 185 C CYS A 16 -2.105 4.873 1.722 1.00 0.00 C ATOM 186 O CYS A 16 -1.286 5.793 1.737 1.00 0.00 O ATOM 187 CB CYS A 16 -2.139 5.129 -0.786 1.00 0.00 C ATOM 188 SG CYS A 16 -0.307 5.086 -0.838 1.00 0.00 S ATOM 0 H CYS A 16 -4.554 5.376 0.018 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.509 3.349 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.530 4.677 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.469 6.168 -0.779 1.00 0.00 H new ATOM 0 HG CYS A 16 0.168 5.415 0.327 1.00 0.00 H new ATOM 193 N TYR A 17 -2.476 4.225 2.812 1.00 0.00 N ATOM 194 CA TYR A 17 -1.915 4.578 4.108 1.00 0.00 C ATOM 195 C TYR A 17 -0.445 4.162 4.189 1.00 0.00 C ATOM 196 O TYR A 17 0.021 3.322 3.419 1.00 0.00 O ATOM 197 CB TYR A 17 -2.681 3.982 5.309 1.00 0.00 C ATOM 198 CG TYR A 17 -3.679 2.876 5.035 1.00 0.00 C ATOM 199 CD1 TYR A 17 -3.298 1.707 4.395 1.00 0.00 C ATOM 200 CD2 TYR A 17 -4.997 2.972 5.488 1.00 0.00 C ATOM 201 CE1 TYR A 17 -4.180 0.683 4.209 1.00 0.00 C ATOM 202 CE2 TYR A 17 -5.895 1.941 5.294 1.00 0.00 C ATOM 203 CZ TYR A 17 -5.481 0.797 4.655 1.00 0.00 C ATOM 204 OH TYR A 17 -6.366 -0.238 4.474 1.00 0.00 O ATOM 0 H TYR A 17 -3.153 3.462 2.829 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.011 5.661 4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.946 3.601 6.019 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.211 4.795 5.805 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.284 1.605 4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.319 3.868 5.999 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.859 -0.220 3.711 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.913 2.033 5.641 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.238 0.008 4.848 1.00 0.00 H new ATOM 214 N PRO A 18 0.303 4.769 5.126 1.00 0.00 N ATOM 215 CA PRO A 18 1.731 4.501 5.328 1.00 0.00 C ATOM 216 C PRO A 18 2.117 3.023 5.237 1.00 0.00 C ATOM 217 O PRO A 18 3.281 2.703 4.993 1.00 0.00 O ATOM 218 CB PRO A 18 1.972 5.015 6.745 1.00 0.00 C ATOM 219 CG PRO A 18 1.001 6.131 6.915 1.00 0.00 C ATOM 220 CD PRO A 18 -0.195 5.797 6.059 1.00 0.00 C ATOM 0 HA PRO A 18 2.330 4.976 4.551 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.807 4.231 7.484 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.998 5.361 6.871 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.712 6.237 7.961 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.443 7.079 6.609 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.023 5.421 6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.561 6.675 5.526 1.00 0.00 H new ATOM 228 N GLU A 19 1.160 2.120 5.442 1.00 0.00 N ATOM 229 CA GLU A 19 1.469 0.685 5.384 1.00 0.00 C ATOM 230 C GLU A 19 1.764 0.239 3.954 1.00 0.00 C ATOM 231 O GLU A 19 2.402 -0.790 3.732 1.00 0.00 O ATOM 232 CB GLU A 19 0.326 -0.169 5.962 1.00 0.00 C ATOM 233 CG GLU A 19 0.608 -0.694 7.359 1.00 0.00 C ATOM 234 CD GLU A 19 1.516 -1.910 7.354 1.00 0.00 C ATOM 235 OE1 GLU A 19 2.126 -2.191 6.302 1.00 0.00 O ATOM 236 OE2 GLU A 19 1.615 -2.581 8.403 1.00 0.00 O ATOM 0 H GLU A 19 0.186 2.344 5.645 1.00 0.00 H new ATOM 0 HA GLU A 19 2.359 0.533 5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.587 0.427 5.984 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.141 -1.012 5.296 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.068 0.095 7.954 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.334 -0.951 7.844 1.00 0.00 H new ATOM 243 N CYS A 20 1.280 1.010 2.992 1.00 0.00 N ATOM 244 CA CYS A 20 1.466 0.703 1.582 1.00 0.00 C ATOM 245 C CYS A 20 2.917 0.840 1.134 1.00 0.00 C ATOM 246 O CYS A 20 3.526 1.898 1.288 1.00 0.00 O ATOM 247 CB CYS A 20 0.584 1.624 0.754 1.00 0.00 C ATOM 248 SG CYS A 20 -1.164 1.143 0.778 1.00 0.00 S ATOM 0 H CYS A 20 0.749 1.863 3.166 1.00 0.00 H new ATOM 0 HA CYS A 20 1.186 -0.340 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.680 2.643 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.940 1.629 -0.276 1.00 0.00 H new ATOM 253 N PRO A 21 3.484 -0.229 0.549 1.00 0.00 N ATOM 254 CA PRO A 21 4.857 -0.204 0.060 1.00 0.00 C ATOM 255 C PRO A 21 5.018 0.722 -1.151 1.00 0.00 C ATOM 256 O PRO A 21 4.035 1.186 -1.731 1.00 0.00 O ATOM 257 CB PRO A 21 5.163 -1.657 -0.315 1.00 0.00 C ATOM 258 CG PRO A 21 3.853 -2.371 -0.379 1.00 0.00 C ATOM 259 CD PRO A 21 2.821 -1.526 0.324 1.00 0.00 C ATOM 0 HA PRO A 21 5.543 0.185 0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.679 -1.708 -1.274 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.818 -2.117 0.424 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.563 -2.541 -1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.930 -3.350 0.095 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.924 -1.411 -0.284 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.512 -1.981 1.265 1.00 0.00 H new ATOM 267 N PRO A 22 6.273 1.010 -1.533 1.00 0.00 N ATOM 268 CA PRO A 22 6.600 1.892 -2.662 1.00 0.00 C ATOM 269 C PRO A 22 6.085 1.397 -4.014 1.00 0.00 C ATOM 270 O PRO A 22 6.352 0.268 -4.426 1.00 0.00 O ATOM 271 CB PRO A 22 8.144 1.920 -2.663 1.00 0.00 C ATOM 272 CG PRO A 22 8.535 1.478 -1.302 1.00 0.00 C ATOM 273 CD PRO A 22 7.483 0.499 -0.887 1.00 0.00 C ATOM 0 HA PRO A 22 6.126 2.866 -2.537 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.551 1.256 -3.426 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.521 2.920 -2.877 1.00 0.00 H new ATOM 0 HG2 PRO A 22 9.522 1.016 -1.307 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.581 2.321 -0.613 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.720 -0.511 -1.220 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.375 0.461 0.197 1.00 0.00 H new ATOM 281 N GLY A 23 5.403 2.295 -4.720 1.00 0.00 N ATOM 282 CA GLY A 23 4.907 2.019 -6.055 1.00 0.00 C ATOM 283 C GLY A 23 3.662 1.170 -6.125 1.00 0.00 C ATOM 284 O GLY A 23 3.287 0.726 -7.210 1.00 0.00 O ATOM 0 H GLY A 23 5.182 3.231 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.706 2.968 -6.552 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.696 1.523 -6.621 1.00 0.00 H new