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= 0.0143 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 0.139 2.470 0.727 1.00 0.00 N ATOM 93 CA CYS A 8 1.174 2.081 1.657 1.00 0.00 C ATOM 94 C CYS A 8 2.458 2.852 1.395 1.00 0.00 C ATOM 95 O CYS A 8 2.624 3.402 0.309 1.00 0.00 O ATOM 96 CB CYS A 8 1.421 0.587 1.576 1.00 0.00 C ATOM 97 SG CYS A 8 0.193 -0.427 2.457 1.00 0.00 S ATOM 0 HA CYS A 8 0.837 2.323 2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.435 0.290 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.410 0.372 1.981 1.00 0.00 H new ATOM 102 N PRO A 9 3.391 2.891 2.378 1.00 0.00 N ATOM 103 CA PRO A 9 4.681 3.566 2.259 1.00 0.00 C ATOM 104 C PRO A 9 5.143 3.718 0.816 1.00 0.00 C ATOM 105 O PRO A 9 4.562 3.139 -0.100 1.00 0.00 O ATOM 106 CB PRO A 9 5.619 2.654 3.055 1.00 0.00 C ATOM 107 CG PRO A 9 4.742 1.887 4.007 1.00 0.00 C ATOM 108 CD PRO A 9 3.299 2.223 3.680 1.00 0.00 C ATOM 0 HA PRO A 9 4.646 4.590 2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.161 1.978 2.393 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.365 3.237 3.595 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.917 0.816 3.909 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.972 2.154 5.038 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.680 1.327 3.629 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.857 2.873 4.435 1.00 0.00 H new ATOM 116 N SER A 10 6.202 4.475 0.603 1.00 0.00 N ATOM 117 CA SER A 10 6.711 4.667 -0.740 1.00 0.00 C ATOM 118 C SER A 10 6.968 3.331 -1.413 1.00 0.00 C ATOM 119 O SER A 10 7.786 2.539 -0.945 1.00 0.00 O ATOM 120 CB SER A 10 8.005 5.472 -0.699 1.00 0.00 C ATOM 121 OG SER A 10 7.889 6.586 0.170 1.00 0.00 O ATOM 0 H SER A 10 6.721 4.962 1.334 1.00 0.00 H new ATOM 0 HA SER A 10 5.961 5.212 -1.314 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.823 4.833 -0.368 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.255 5.815 -1.703 1.00 0.00 H new ATOM 0 HG SER A 10 8.733 7.083 0.179 1.00 0.00 H new ATOM 127 N GLY A 11 6.336 3.123 -2.560 1.00 0.00 N ATOM 128 CA GLY A 11 6.611 1.914 -3.305 1.00 0.00 C ATOM 129 C GLY A 11 6.054 0.660 -2.673 1.00 0.00 C ATOM 130 O GLY A 11 6.411 -0.440 -3.098 1.00 0.00 O ATOM 0 H GLY A 11 5.653 3.754 -2.979 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.198 2.017 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.690 1.805 -3.414 1.00 0.00 H new ATOM 134 N CYS A 12 5.195 0.778 -1.662 1.00 0.00 N ATOM 135 CA CYS A 12 4.651 -0.413 -1.030 1.00 0.00 C ATOM 136 C CYS A 12 3.611 -1.080 -1.916 1.00 0.00 C ATOM 137 O CYS A 12 2.994 -0.432 -2.762 1.00 0.00 O ATOM 138 CB CYS A 12 4.023 -0.065 0.307 1.00 0.00 C ATOM 139 SG CYS A 12 3.713 -1.513 1.369 1.00 0.00 S ATOM 0 H CYS A 12 4.870 1.663 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 12 5.476 -1.108 -0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.676 0.629 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.081 0.454 0.132 1.00 0.00 H new ATOM 144 N SER A 13 3.384 -2.367 -1.687 1.00 0.00 N ATOM 145 CA SER A 13 2.375 -3.106 -2.429 1.00 0.00 C ATOM 146 C SER A 13 0.966 -2.684 -1.997 1.00 0.00 C ATOM 147 O SER A 13 0.596 -2.817 -0.832 1.00 0.00 O ATOM 148 CB SER A 13 2.577 -4.605 -2.244 1.00 0.00 C ATOM 149 OG SER A 13 3.833 -5.008 -2.747 1.00 0.00 O ATOM 0 H SER A 13 3.886 -2.920 -0.992 1.00 0.00 H new ATOM 0 HA SER A 13 2.483 -2.874 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.506 -4.858 -1.186 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.784 -5.149 -2.756 1.00 0.00 H new ATOM 0 HG SER A 13 3.943 -5.973 -2.617 1.00 0.00 H new ATOM 155 N GLY A 14 0.194 -2.170 -2.940 1.00 0.00 N ATOM 156 CA GLY A 14 -1.165 -1.726 -2.640 1.00 0.00 C ATOM 157 C GLY A 14 -1.950 -2.720 -1.813 1.00 0.00 C ATOM 158 O GLY A 14 -2.639 -2.347 -0.863 1.00 0.00 O ATOM 0 H GLY A 14 0.478 -2.049 -3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.120 -0.776 -2.108 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.695 -1.543 -3.575 1.00 0.00 H new ATOM 162 N ASP A 15 -1.871 -3.980 -2.199 1.00 0.00 N ATOM 163 CA ASP A 15 -2.608 -5.046 -1.517 1.00 0.00 C ATOM 164 C ASP A 15 -2.058 -5.272 -0.116 1.00 0.00 C ATOM 165 O ASP A 15 -2.660 -5.980 0.689 1.00 0.00 O ATOM 166 CB ASP A 15 -2.544 -6.359 -2.303 1.00 0.00 C ATOM 167 CG ASP A 15 -3.822 -7.165 -2.177 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.170 -7.551 -1.041 1.00 0.00 O ATOM 169 OD2 ASP A 15 -4.475 -7.409 -3.213 1.00 0.00 O ATOM 0 H ASP A 15 -1.303 -4.299 -2.984 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.648 -4.727 -1.450 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.355 -6.142 -3.354 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.704 -6.954 -1.945 1.00 0.00 H new ATOM 174 N CYS A 16 -0.938 -4.627 0.187 1.00 0.00 N ATOM 175 CA CYS A 16 -0.356 -4.728 1.519 1.00 0.00 C ATOM 176 C CYS A 16 -1.055 -3.733 2.436 1.00 0.00 C ATOM 177 O CYS A 16 -0.818 -3.709 3.645 1.00 0.00 O ATOM 178 CB CYS A 16 1.157 -4.467 1.508 1.00 0.00 C ATOM 179 SG CYS A 16 2.154 -5.801 0.758 1.00 0.00 S ATOM 0 H CYS A 16 -0.420 -4.035 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.501 -5.745 1.883 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.349 -3.540 0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.493 -4.313 2.533 1.00 0.00 H new ATOM 184 N TYR A 17 -1.954 -2.934 1.849 1.00 0.00 N ATOM 185 CA TYR A 17 -2.735 -1.961 2.578 1.00 0.00 C ATOM 186 C TYR A 17 -3.910 -2.670 3.257 1.00 0.00 C ATOM 187 O TYR A 17 -4.436 -3.630 2.694 1.00 0.00 O ATOM 188 CB TYR A 17 -3.243 -0.916 1.586 1.00 0.00 C ATOM 189 CG TYR A 17 -3.630 0.379 2.237 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.683 1.357 2.461 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.926 0.602 2.663 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.008 2.531 3.099 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.270 1.782 3.294 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.305 2.743 3.515 1.00 0.00 C ATOM 195 OH TYR A 17 -4.638 3.917 4.153 1.00 0.00 O ATOM 0 H TYR A 17 -2.152 -2.954 0.849 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.132 -1.473 3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.469 -0.724 0.842 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.104 -1.319 1.053 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.668 1.198 2.129 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.679 -0.155 2.501 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.252 3.282 3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.288 1.951 3.612 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.592 3.907 4.379 1.00 0.00 H new ATOM 205 N PRO A 18 -4.371 -2.243 4.450 1.00 0.00 N ATOM 206 CA PRO A 18 -3.843 -1.119 5.227 1.00 0.00 C ATOM 207 C PRO A 18 -2.743 -1.541 6.186 1.00 0.00 C ATOM 208 O PRO A 18 -2.337 -0.763 7.050 1.00 0.00 O ATOM 209 CB PRO A 18 -5.049 -0.666 6.059 1.00 0.00 C ATOM 210 CG PRO A 18 -6.076 -1.753 5.957 1.00 0.00 C ATOM 211 CD PRO A 18 -5.482 -2.871 5.149 1.00 0.00 C ATOM 0 HA PRO A 18 -3.414 -0.359 4.574 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.762 -0.501 7.098 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.446 0.277 5.684 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.358 -2.106 6.949 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.983 -1.378 5.482 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.143 -3.688 5.786 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.208 -3.290 4.452 1.00 0.00 H new ATOM 219 N GLU A 19 -2.266 -2.769 6.050 1.00 0.00 N ATOM 220 CA GLU A 19 -1.224 -3.268 6.928 1.00 0.00 C ATOM 221 C GLU A 19 0.049 -2.453 6.732 1.00 0.00 C ATOM 222 O GLU A 19 0.680 -2.017 7.696 1.00 0.00 O ATOM 223 CB GLU A 19 -1.004 -4.758 6.659 1.00 0.00 C ATOM 224 CG GLU A 19 -0.177 -5.464 7.715 1.00 0.00 C ATOM 225 CD GLU A 19 -0.041 -6.951 7.444 1.00 0.00 C ATOM 226 OE1 GLU A 19 0.673 -7.318 6.487 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.652 -7.748 8.186 1.00 0.00 O ATOM 0 H GLU A 19 -2.583 -3.433 5.344 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.523 -3.159 7.970 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.974 -5.249 6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.513 -4.873 5.692 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.814 -5.013 7.758 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.637 -5.316 8.692 1.00 0.00 H new ATOM 234 N CYS A 20 0.396 -2.228 5.473 1.00 0.00 N ATOM 235 CA CYS A 20 1.565 -1.441 5.111 1.00 0.00 C ATOM 236 C CYS A 20 2.805 -1.766 5.942 1.00 0.00 C ATOM 237 O CYS A 20 3.548 -0.862 6.327 1.00 0.00 O ATOM 238 CB CYS A 20 1.224 0.039 5.267 1.00 0.00 C ATOM 239 SG CYS A 20 -0.124 0.597 4.182 1.00 0.00 S ATOM 0 H CYS A 20 -0.126 -2.586 4.673 1.00 0.00 H new ATOM 0 HA CYS A 20 1.813 -1.690 4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.948 0.232 6.304 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.115 0.632 5.059 1.00 0.00 H new ATOM 244 N PRO A 21 3.081 -3.052 6.202 1.00 0.00 N ATOM 245 CA PRO A 21 4.269 -3.444 6.954 1.00 0.00 C ATOM 246 C PRO A 21 5.508 -3.322 6.072 1.00 0.00 C ATOM 247 O PRO A 21 5.400 -3.405 4.848 1.00 0.00 O ATOM 248 CB PRO A 21 3.987 -4.910 7.301 1.00 0.00 C ATOM 249 CG PRO A 21 3.160 -5.386 6.164 1.00 0.00 C ATOM 250 CD PRO A 21 2.297 -4.218 5.761 1.00 0.00 C ATOM 0 HA PRO A 21 4.457 -2.828 7.833 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.909 -5.484 7.394 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.457 -5.003 8.249 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.788 -5.712 5.335 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.549 -6.240 6.456 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.120 -4.201 4.686 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.321 -4.253 6.245 1.00 0.00 H new ATOM 258 N PRO A 22 6.702 -3.107 6.649 1.00 0.00 N ATOM 259 CA PRO A 22 7.909 -2.963 5.841 1.00 0.00 C ATOM 260 C PRO A 22 8.143 -4.169 4.938 1.00 0.00 C ATOM 261 O PRO A 22 8.367 -4.038 3.735 1.00 0.00 O ATOM 262 CB PRO A 22 9.053 -2.821 6.855 1.00 0.00 C ATOM 263 CG PRO A 22 8.459 -2.966 8.222 1.00 0.00 C ATOM 264 CD PRO A 22 6.958 -2.972 8.095 1.00 0.00 C ATOM 0 HA PRO A 22 7.832 -2.106 5.172 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.814 -3.582 6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.542 -1.852 6.749 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.803 -3.889 8.688 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.781 -2.146 8.864 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.517 -3.798 8.653 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.524 -2.053 8.489 1.00 0.00 H new ATOM 272 N GLY A 23 8.104 -5.333 5.550 1.00 0.00 N ATOM 273 CA GLY A 23 8.323 -6.588 4.850 1.00 0.00 C ATOM 274 C GLY A 23 7.437 -6.748 3.624 1.00 0.00 C ATOM 275 O GLY A 23 7.919 -7.073 2.540 1.00 0.00 O ATOM 0 H GLY A 23 7.920 -5.440 6.548 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.368 -6.651 4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.139 -7.416 5.535 1.00 0.00 H new ATOM 279 N CYS A 24 6.143 -6.513 3.798 1.00 0.00 N ATOM 280 CA CYS A 24 5.184 -6.624 2.705 1.00 0.00 C ATOM 281 C CYS A 24 5.454 -5.547 1.655 1.00 0.00 C ATOM 282 O CYS A 24 5.150 -5.723 0.475 1.00 0.00 O ATOM 283 CB CYS A 24 3.772 -6.481 3.264 1.00 0.00 C ATOM 284 SG CYS A 24 2.431 -7.169 2.233 1.00 0.00 S ATOM 0 H CYS A 24 5.731 -6.243 4.691 1.00 0.00 H new ATOM 0 HA CYS A 24 5.286 -7.598 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.738 -6.965 4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.572 -5.422 3.426 1.00 0.00 H new ATOM 289 N CYS A 25 6.026 -4.429 2.101 1.00 0.00 N ATOM 290 CA CYS A 25 6.341 -3.313 1.218 1.00 0.00 C ATOM 291 C CYS A 25 7.559 -3.614 0.352 1.00 0.00 C ATOM 292 O CYS A 25 7.578 -3.307 -0.840 1.00 0.00 O ATOM 293 CB CYS A 25 6.613 -2.069 2.054 1.00 0.00 C ATOM 294 SG CYS A 25 5.126 -1.350 2.815 1.00 0.00 S ATOM 0 H CYS A 25 6.281 -4.274 3.076 1.00 0.00 H new ATOM 0 HA CYS A 25 5.487 -3.149 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.325 -2.320 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.086 -1.316 1.423 1.00 0.00 H new