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 -117:sc= 0.0116 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 8 0.282 2.540 0.734 1.00 0.00 N ATOM 93 CA CYS A 8 1.302 2.162 1.686 1.00 0.00 C ATOM 94 C CYS A 8 2.596 2.916 1.408 1.00 0.00 C ATOM 95 O CYS A 8 2.764 3.440 0.309 1.00 0.00 O ATOM 96 CB CYS A 8 1.526 0.661 1.636 1.00 0.00 C ATOM 97 SG CYS A 8 0.230 -0.328 2.448 1.00 0.00 S ATOM 0 HA CYS A 8 0.968 2.428 2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.600 0.353 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.484 0.434 2.104 1.00 0.00 H new ATOM 102 N PRO A 9 3.533 2.978 2.388 1.00 0.00 N ATOM 103 CA PRO A 9 4.825 3.647 2.244 1.00 0.00 C ATOM 104 C PRO A 9 5.282 3.759 0.798 1.00 0.00 C ATOM 105 O PRO A 9 4.692 3.164 -0.102 1.00 0.00 O ATOM 106 CB PRO A 9 5.770 2.763 3.066 1.00 0.00 C ATOM 107 CG PRO A 9 4.889 1.936 3.965 1.00 0.00 C ATOM 108 CD PRO A 9 3.454 2.351 3.707 1.00 0.00 C ATOM 0 HA PRO A 9 4.789 4.682 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.372 2.127 2.417 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.463 3.370 3.649 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.023 0.874 3.761 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.152 2.095 5.011 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.778 1.496 3.709 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.091 3.046 4.464 1.00 0.00 H new ATOM 116 N SER A 10 6.342 4.506 0.563 1.00 0.00 N ATOM 117 CA SER A 10 6.844 4.664 -0.784 1.00 0.00 C ATOM 118 C SER A 10 7.087 3.312 -1.431 1.00 0.00 C ATOM 119 O SER A 10 7.890 2.516 -0.945 1.00 0.00 O ATOM 120 CB SER A 10 8.148 5.451 -0.769 1.00 0.00 C ATOM 121 OG SER A 10 7.985 6.703 -0.129 1.00 0.00 O ATOM 0 H SER A 10 6.867 5.008 1.280 1.00 0.00 H new ATOM 0 HA SER A 10 6.094 5.205 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.917 4.875 -0.255 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.494 5.605 -1.791 1.00 0.00 H new ATOM 0 HG SER A 10 8.838 7.186 -0.132 1.00 0.00 H new ATOM 127 N GLY A 11 6.455 3.092 -2.574 1.00 0.00 N ATOM 128 CA GLY A 11 6.709 1.868 -3.300 1.00 0.00 C ATOM 129 C GLY A 11 6.135 0.634 -2.649 1.00 0.00 C ATOM 130 O GLY A 11 6.457 -0.479 -3.068 1.00 0.00 O ATOM 0 H GLY A 11 5.783 3.727 -3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.295 1.962 -4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.786 1.740 -3.410 1.00 0.00 H new ATOM 134 N CYS A 12 5.288 0.786 -1.636 1.00 0.00 N ATOM 135 CA CYS A 12 4.710 -0.380 -0.993 1.00 0.00 C ATOM 136 C CYS A 12 3.640 -1.004 -1.871 1.00 0.00 C ATOM 137 O CYS A 12 3.045 -0.327 -2.708 1.00 0.00 O ATOM 138 CB CYS A 12 4.110 -0.011 0.349 1.00 0.00 C ATOM 139 SG CYS A 12 3.750 -1.454 1.404 1.00 0.00 S ATOM 0 H CYS A 12 4.994 1.684 -1.252 1.00 0.00 H new ATOM 0 HA CYS A 12 5.510 -1.104 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.797 0.652 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.189 0.549 0.185 1.00 0.00 H new ATOM 144 N SER A 13 3.363 -2.282 -1.654 1.00 0.00 N ATOM 145 CA SER A 13 2.320 -2.957 -2.412 1.00 0.00 C ATOM 146 C SER A 13 0.936 -2.475 -1.981 1.00 0.00 C ATOM 147 O SER A 13 0.675 -2.249 -0.799 1.00 0.00 O ATOM 148 CB SER A 13 2.420 -4.474 -2.286 1.00 0.00 C ATOM 149 OG SER A 13 1.162 -5.092 -2.504 1.00 0.00 O ATOM 0 H SER A 13 3.840 -2.866 -0.967 1.00 0.00 H new ATOM 0 HA SER A 13 2.467 -2.702 -3.462 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.144 -4.854 -3.006 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.789 -4.735 -1.294 1.00 0.00 H new ATOM 0 HG SER A 13 0.878 -5.552 -1.687 1.00 0.00 H new ATOM 155 N GLY A 14 0.060 -2.341 -2.954 1.00 0.00 N ATOM 156 CA GLY A 14 -1.299 -1.898 -2.675 1.00 0.00 C ATOM 157 C GLY A 14 -2.047 -2.877 -1.810 1.00 0.00 C ATOM 158 O GLY A 14 -2.739 -2.493 -0.867 1.00 0.00 O ATOM 0 H GLY A 14 0.257 -2.529 -3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.269 -0.927 -2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.835 -1.761 -3.614 1.00 0.00 H new ATOM 162 N ASP A 15 -1.934 -4.141 -2.158 1.00 0.00 N ATOM 163 CA ASP A 15 -2.633 -5.199 -1.440 1.00 0.00 C ATOM 164 C ASP A 15 -2.063 -5.356 -0.038 1.00 0.00 C ATOM 165 O ASP A 15 -2.638 -6.051 0.799 1.00 0.00 O ATOM 166 CB ASP A 15 -2.526 -6.527 -2.190 1.00 0.00 C ATOM 167 CG ASP A 15 -3.741 -7.409 -1.979 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.823 -7.062 -2.498 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.610 -8.447 -1.298 1.00 0.00 O ATOM 0 H ASP A 15 -1.363 -4.468 -2.937 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.684 -4.920 -1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.403 -6.331 -3.255 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.633 -7.057 -1.859 1.00 0.00 H new ATOM 174 N CYS A 16 -0.955 -4.675 0.230 1.00 0.00 N ATOM 175 CA CYS A 16 -0.356 -4.721 1.555 1.00 0.00 C ATOM 176 C CYS A 16 -1.083 -3.735 2.461 1.00 0.00 C ATOM 177 O CYS A 16 -0.850 -3.694 3.669 1.00 0.00 O ATOM 178 CB CYS A 16 1.136 -4.373 1.502 1.00 0.00 C ATOM 179 SG CYS A 16 2.189 -5.641 0.718 1.00 0.00 S ATOM 0 H CYS A 16 -0.459 -4.092 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.450 -5.734 1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.257 -3.435 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.492 -4.203 2.518 1.00 0.00 H new ATOM 184 N TYR A 17 -1.998 -2.962 1.866 1.00 0.00 N ATOM 185 CA TYR A 17 -2.803 -2.001 2.585 1.00 0.00 C ATOM 186 C TYR A 17 -3.972 -2.719 3.272 1.00 0.00 C ATOM 187 O TYR A 17 -4.489 -3.687 2.714 1.00 0.00 O ATOM 188 CB TYR A 17 -3.319 -0.977 1.579 1.00 0.00 C ATOM 189 CG TYR A 17 -3.686 0.330 2.211 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.732 1.315 2.383 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.963 0.558 2.677 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.039 2.500 3.010 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.288 1.744 3.297 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.320 2.715 3.467 1.00 0.00 C ATOM 195 OH TYR A 17 -4.634 3.896 4.101 1.00 0.00 O ATOM 0 H TYR A 17 -2.193 -2.995 0.865 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.214 -1.501 3.354 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.556 -0.806 0.820 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.191 -1.385 1.068 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.728 1.151 2.019 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.719 -0.204 2.554 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.280 3.257 3.143 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.295 1.914 3.649 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.579 3.887 4.360 1.00 0.00 H new ATOM 205 N PRO A 18 -4.440 -2.290 4.467 1.00 0.00 N ATOM 206 CA PRO A 18 -3.926 -1.160 5.244 1.00 0.00 C ATOM 207 C PRO A 18 -2.822 -1.571 6.199 1.00 0.00 C ATOM 208 O PRO A 18 -2.427 -0.795 7.071 1.00 0.00 O ATOM 209 CB PRO A 18 -5.134 -0.721 6.082 1.00 0.00 C ATOM 210 CG PRO A 18 -6.154 -1.813 5.970 1.00 0.00 C ATOM 211 CD PRO A 18 -5.546 -2.930 5.172 1.00 0.00 C ATOM 0 HA PRO A 18 -3.510 -0.393 4.590 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.847 -0.564 7.122 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.536 0.224 5.716 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.446 -2.165 6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.057 -1.444 5.484 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.197 -3.738 5.815 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.266 -3.364 4.478 1.00 0.00 H new ATOM 219 N GLU A 19 -2.330 -2.793 6.055 1.00 0.00 N ATOM 220 CA GLU A 19 -1.286 -3.284 6.931 1.00 0.00 C ATOM 221 C GLU A 19 -0.019 -2.455 6.748 1.00 0.00 C ATOM 222 O GLU A 19 0.611 -2.031 7.716 1.00 0.00 O ATOM 223 CB GLU A 19 -1.040 -4.774 6.667 1.00 0.00 C ATOM 224 CG GLU A 19 -0.056 -5.400 7.635 1.00 0.00 C ATOM 225 CD GLU A 19 -0.427 -6.810 8.050 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.633 -7.091 8.200 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.496 -7.634 8.230 1.00 0.00 O ATOM 0 H GLU A 19 -2.637 -3.456 5.343 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.599 -3.180 7.970 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.988 -5.308 6.728 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.668 -4.899 5.650 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.933 -5.413 7.177 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.013 -4.775 8.525 1.00 0.00 H new ATOM 234 N CYS A 20 0.332 -2.213 5.491 1.00 0.00 N ATOM 235 CA CYS A 20 1.504 -1.419 5.138 1.00 0.00 C ATOM 236 C CYS A 20 2.740 -1.762 5.972 1.00 0.00 C ATOM 237 O CYS A 20 3.468 -0.868 6.406 1.00 0.00 O ATOM 238 CB CYS A 20 1.181 0.066 5.299 1.00 0.00 C ATOM 239 SG CYS A 20 -0.129 0.661 4.184 1.00 0.00 S ATOM 0 H CYS A 20 -0.188 -2.562 4.686 1.00 0.00 H new ATOM 0 HA CYS A 20 1.744 -1.655 4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.880 0.253 6.330 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.087 0.646 5.122 1.00 0.00 H new ATOM 244 N PRO A 21 3.022 -3.054 6.177 1.00 0.00 N ATOM 245 CA PRO A 21 4.198 -3.484 6.925 1.00 0.00 C ATOM 246 C PRO A 21 5.443 -3.356 6.053 1.00 0.00 C ATOM 247 O PRO A 21 5.340 -3.412 4.828 1.00 0.00 O ATOM 248 CB PRO A 21 3.895 -4.955 7.230 1.00 0.00 C ATOM 249 CG PRO A 21 3.071 -5.391 6.075 1.00 0.00 C ATOM 250 CD PRO A 21 2.247 -4.194 5.669 1.00 0.00 C ATOM 0 HA PRO A 21 4.388 -2.895 7.822 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.809 -5.543 7.315 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.356 -5.066 8.171 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.702 -5.727 5.252 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.431 -6.230 6.348 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.120 -4.143 4.588 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.249 -4.227 6.106 1.00 0.00 H new ATOM 258 N PRO A 22 6.633 -3.164 6.640 1.00 0.00 N ATOM 259 CA PRO A 22 7.847 -3.013 5.843 1.00 0.00 C ATOM 260 C PRO A 22 8.099 -4.206 4.930 1.00 0.00 C ATOM 261 O PRO A 22 8.323 -4.059 3.729 1.00 0.00 O ATOM 262 CB PRO A 22 8.979 -2.869 6.866 1.00 0.00 C ATOM 263 CG PRO A 22 8.379 -3.047 8.227 1.00 0.00 C ATOM 264 CD PRO A 22 6.880 -3.064 8.091 1.00 0.00 C ATOM 0 HA PRO A 22 7.768 -2.154 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.754 -3.614 6.688 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.452 -1.891 6.780 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.729 -3.976 8.676 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.690 -2.237 8.887 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.444 -3.908 8.625 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.435 -2.160 8.506 1.00 0.00 H new ATOM 272 N GLY A 23 8.078 -5.378 5.525 1.00 0.00 N ATOM 273 CA GLY A 23 8.319 -6.613 4.799 1.00 0.00 C ATOM 274 C GLY A 23 7.446 -6.742 3.562 1.00 0.00 C ATOM 275 O GLY A 23 7.935 -7.044 2.473 1.00 0.00 O ATOM 0 H GLY A 23 7.895 -5.506 6.520 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.368 -6.659 4.506 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.135 -7.460 5.459 1.00 0.00 H new ATOM 279 N CYS A 24 6.155 -6.501 3.734 1.00 0.00 N ATOM 280 CA CYS A 24 5.200 -6.576 2.637 1.00 0.00 C ATOM 281 C CYS A 24 5.477 -5.478 1.614 1.00 0.00 C ATOM 282 O CYS A 24 5.168 -5.620 0.432 1.00 0.00 O ATOM 283 CB CYS A 24 3.788 -6.442 3.194 1.00 0.00 C ATOM 284 SG CYS A 24 2.448 -7.075 2.129 1.00 0.00 S ATOM 0 H CYS A 24 5.741 -6.249 4.632 1.00 0.00 H new ATOM 0 HA CYS A 24 5.300 -7.538 2.135 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.744 -6.965 4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.597 -5.388 3.398 1.00 0.00 H new ATOM 289 N CYS A 25 6.055 -4.378 2.089 1.00 0.00 N ATOM 290 CA CYS A 25 6.373 -3.243 1.236 1.00 0.00 C ATOM 291 C CYS A 25 7.586 -3.529 0.363 1.00 0.00 C ATOM 292 O CYS A 25 7.598 -3.214 -0.827 1.00 0.00 O ATOM 293 CB CYS A 25 6.639 -2.022 2.108 1.00 0.00 C ATOM 294 SG CYS A 25 5.143 -1.331 2.871 1.00 0.00 S ATOM 0 H CYS A 25 6.313 -4.251 3.068 1.00 0.00 H new ATOM 0 HA CYS A 25 5.525 -3.055 0.578 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.344 -2.294 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.117 -1.251 1.503 1.00 0.00 H new