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= 0.138 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 0.207 2.498 0.803 1.00 0.00 N ATOM 93 CA CYS A 8 1.267 2.097 1.690 1.00 0.00 C ATOM 94 C CYS A 8 2.536 2.882 1.399 1.00 0.00 C ATOM 95 O CYS A 8 2.651 3.470 0.324 1.00 0.00 O ATOM 96 CB CYS A 8 1.489 0.602 1.582 1.00 0.00 C ATOM 97 SG CYS A 8 0.220 -0.399 2.421 1.00 0.00 S ATOM 0 HA CYS A 8 0.981 2.321 2.718 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.517 0.325 0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.465 0.359 2.002 1.00 0.00 H new ATOM 102 N PRO A 9 3.503 2.915 2.347 1.00 0.00 N ATOM 103 CA PRO A 9 4.769 3.624 2.193 1.00 0.00 C ATOM 104 C PRO A 9 5.181 3.790 0.739 1.00 0.00 C ATOM 105 O PRO A 9 4.587 3.198 -0.160 1.00 0.00 O ATOM 106 CB PRO A 9 5.756 2.737 2.957 1.00 0.00 C ATOM 107 CG PRO A 9 4.928 1.915 3.907 1.00 0.00 C ATOM 108 CD PRO A 9 3.468 2.229 3.641 1.00 0.00 C ATOM 0 HA PRO A 9 4.718 4.646 2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.315 2.098 2.274 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.485 3.341 3.497 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.123 0.852 3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.187 2.149 4.940 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.862 1.324 3.600 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.044 2.862 4.421 1.00 0.00 H new ATOM 116 N SER A 10 6.206 4.582 0.495 1.00 0.00 N ATOM 117 CA SER A 10 6.657 4.796 -0.863 1.00 0.00 C ATOM 118 C SER A 10 6.925 3.470 -1.549 1.00 0.00 C ATOM 119 O SER A 10 7.780 2.699 -1.111 1.00 0.00 O ATOM 120 CB SER A 10 7.932 5.631 -0.879 1.00 0.00 C ATOM 121 OG SER A 10 8.168 6.239 0.379 1.00 0.00 O ATOM 0 H SER A 10 6.735 5.082 1.210 1.00 0.00 H new ATOM 0 HA SER A 10 5.870 5.328 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.779 4.999 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.855 6.400 -1.648 1.00 0.00 H new ATOM 0 HG SER A 10 8.993 6.766 0.338 1.00 0.00 H new ATOM 127 N GLY A 11 6.259 3.245 -2.672 1.00 0.00 N ATOM 128 CA GLY A 11 6.544 2.044 -3.420 1.00 0.00 C ATOM 129 C GLY A 11 6.043 0.776 -2.772 1.00 0.00 C ATOM 130 O GLY A 11 6.419 -0.312 -3.210 1.00 0.00 O ATOM 0 H GLY A 11 5.545 3.856 -3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.098 2.133 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.622 1.965 -3.561 1.00 0.00 H new ATOM 134 N CYS A 12 5.206 0.863 -1.739 1.00 0.00 N ATOM 135 CA CYS A 12 4.710 -0.349 -1.099 1.00 0.00 C ATOM 136 C CYS A 12 3.666 -1.046 -1.959 1.00 0.00 C ATOM 137 O CYS A 12 3.027 -0.422 -2.806 1.00 0.00 O ATOM 138 CB CYS A 12 4.093 -0.025 0.251 1.00 0.00 C ATOM 139 SG CYS A 12 3.835 -1.491 1.305 1.00 0.00 S ATOM 0 H CYS A 12 4.866 1.737 -1.337 1.00 0.00 H new ATOM 0 HA CYS A 12 5.563 -1.015 -0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.737 0.681 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.136 0.473 0.094 1.00 0.00 H new ATOM 144 N SER A 13 3.464 -2.334 -1.705 1.00 0.00 N ATOM 145 CA SER A 13 2.456 -3.105 -2.421 1.00 0.00 C ATOM 146 C SER A 13 1.050 -2.675 -1.982 1.00 0.00 C ATOM 147 O SER A 13 0.711 -2.731 -0.802 1.00 0.00 O ATOM 148 CB SER A 13 2.671 -4.598 -2.186 1.00 0.00 C ATOM 149 OG SER A 13 3.841 -5.058 -2.838 1.00 0.00 O ATOM 0 H SER A 13 3.985 -2.866 -1.008 1.00 0.00 H new ATOM 0 HA SER A 13 2.552 -2.912 -3.489 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.748 -4.793 -1.116 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.807 -5.154 -2.550 1.00 0.00 H new ATOM 0 HG SER A 13 3.954 -6.017 -2.669 1.00 0.00 H new ATOM 155 N GLY A 14 0.246 -2.233 -2.938 1.00 0.00 N ATOM 156 CA GLY A 14 -1.109 -1.779 -2.633 1.00 0.00 C ATOM 157 C GLY A 14 -1.899 -2.756 -1.793 1.00 0.00 C ATOM 158 O GLY A 14 -2.573 -2.366 -0.841 1.00 0.00 O ATOM 0 H GLY A 14 0.502 -2.178 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.054 -0.824 -2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.643 -1.601 -3.567 1.00 0.00 H new ATOM 162 N ASP A 15 -1.861 -4.014 -2.178 1.00 0.00 N ATOM 163 CA ASP A 15 -2.630 -5.051 -1.492 1.00 0.00 C ATOM 164 C ASP A 15 -2.103 -5.269 -0.082 1.00 0.00 C ATOM 165 O ASP A 15 -2.728 -5.959 0.724 1.00 0.00 O ATOM 166 CB ASP A 15 -2.597 -6.375 -2.262 1.00 0.00 C ATOM 167 CG ASP A 15 -3.912 -7.126 -2.178 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.875 -6.711 -2.857 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.979 -8.126 -1.434 1.00 0.00 O ATOM 0 H ASP A 15 -1.306 -4.352 -2.964 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.663 -4.706 -1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.360 -6.178 -3.308 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.798 -7.002 -1.867 1.00 0.00 H new ATOM 174 N CYS A 16 -0.976 -4.642 0.232 1.00 0.00 N ATOM 175 CA CYS A 16 -0.413 -4.741 1.568 1.00 0.00 C ATOM 176 C CYS A 16 -1.125 -3.745 2.480 1.00 0.00 C ATOM 177 O CYS A 16 -0.874 -3.700 3.684 1.00 0.00 O ATOM 178 CB CYS A 16 1.092 -4.450 1.564 1.00 0.00 C ATOM 179 SG CYS A 16 2.115 -5.753 0.801 1.00 0.00 S ATOM 0 H CYS A 16 -0.440 -4.065 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.556 -5.759 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.266 -3.513 1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.423 -4.302 2.592 1.00 0.00 H new ATOM 184 N TYR A 17 -2.050 -2.976 1.896 1.00 0.00 N ATOM 185 CA TYR A 17 -2.845 -2.013 2.626 1.00 0.00 C ATOM 186 C TYR A 17 -4.000 -2.737 3.327 1.00 0.00 C ATOM 187 O TYR A 17 -4.514 -3.713 2.782 1.00 0.00 O ATOM 188 CB TYR A 17 -3.384 -0.987 1.630 1.00 0.00 C ATOM 189 CG TYR A 17 -3.762 0.315 2.272 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.816 1.309 2.444 1.00 0.00 C ATOM 191 CD2 TYR A 17 -5.044 0.531 2.746 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.129 2.488 3.073 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.378 1.714 3.374 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.415 2.691 3.541 1.00 0.00 C ATOM 195 OH TYR A 17 -4.738 3.871 4.171 1.00 0.00 O ATOM 0 H TYR A 17 -2.261 -3.013 0.899 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.243 -1.508 3.382 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.630 -0.802 0.864 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.256 -1.403 1.125 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.812 1.155 2.077 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.794 -0.237 2.623 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.377 3.252 3.202 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.384 1.875 3.732 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.681 3.852 4.437 1.00 0.00 H new ATOM 205 N PRO A 18 -4.458 -2.303 4.522 1.00 0.00 N ATOM 206 CA PRO A 18 -3.943 -1.161 5.279 1.00 0.00 C ATOM 207 C PRO A 18 -2.824 -1.554 6.225 1.00 0.00 C ATOM 208 O PRO A 18 -2.427 -0.764 7.081 1.00 0.00 O ATOM 209 CB PRO A 18 -5.143 -0.726 6.131 1.00 0.00 C ATOM 210 CG PRO A 18 -6.156 -1.825 6.043 1.00 0.00 C ATOM 211 CD PRO A 18 -5.552 -2.945 5.244 1.00 0.00 C ATOM 0 HA PRO A 18 -3.543 -0.398 4.611 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.843 -0.559 7.165 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.558 0.213 5.764 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.431 -2.172 7.039 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.069 -1.466 5.568 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.191 -3.747 5.888 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.278 -3.387 4.561 1.00 0.00 H new ATOM 219 N GLU A 19 -2.324 -2.774 6.091 1.00 0.00 N ATOM 220 CA GLU A 19 -1.264 -3.243 6.964 1.00 0.00 C ATOM 221 C GLU A 19 -0.007 -2.410 6.752 1.00 0.00 C ATOM 222 O GLU A 19 0.615 -1.945 7.707 1.00 0.00 O ATOM 223 CB GLU A 19 -1.012 -4.734 6.719 1.00 0.00 C ATOM 224 CG GLU A 19 -0.074 -5.367 7.730 1.00 0.00 C ATOM 225 CD GLU A 19 -0.055 -6.880 7.650 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.049 -7.508 8.069 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.953 -7.440 7.170 1.00 0.00 O ATOM 0 H GLU A 19 -2.633 -3.450 5.392 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.564 -3.124 8.005 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.965 -5.263 6.739 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.597 -4.864 5.720 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.935 -4.987 7.570 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.373 -5.065 8.734 1.00 0.00 H new ATOM 234 N CYS A 20 0.348 -2.215 5.489 1.00 0.00 N ATOM 235 CA CYS A 20 1.513 -1.430 5.115 1.00 0.00 C ATOM 236 C CYS A 20 2.758 -1.760 5.943 1.00 0.00 C ATOM 237 O CYS A 20 3.496 -0.862 6.347 1.00 0.00 O ATOM 238 CB CYS A 20 1.183 0.051 5.262 1.00 0.00 C ATOM 239 SG CYS A 20 -0.136 0.619 4.144 1.00 0.00 S ATOM 0 H CYS A 20 -0.165 -2.598 4.695 1.00 0.00 H new ATOM 0 HA CYS A 20 1.750 -1.680 4.081 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.884 0.248 6.292 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.084 0.636 5.074 1.00 0.00 H new ATOM 244 N PRO A 21 3.031 -3.050 6.179 1.00 0.00 N ATOM 245 CA PRO A 21 4.213 -3.474 6.929 1.00 0.00 C ATOM 246 C PRO A 21 5.460 -3.355 6.054 1.00 0.00 C ATOM 247 O PRO A 21 5.358 -3.414 4.829 1.00 0.00 O ATOM 248 CB PRO A 21 3.909 -4.942 7.246 1.00 0.00 C ATOM 249 CG PRO A 21 3.088 -5.381 6.093 1.00 0.00 C ATOM 250 CD PRO A 21 2.239 -4.197 5.711 1.00 0.00 C ATOM 0 HA PRO A 21 4.406 -2.876 7.819 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.822 -5.531 7.336 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.368 -5.046 8.187 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.719 -5.693 5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.467 -6.236 6.360 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.067 -4.155 4.635 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.260 -4.232 6.189 1.00 0.00 H new ATOM 258 N PRO A 22 6.654 -3.170 6.643 1.00 0.00 N ATOM 259 CA PRO A 22 7.869 -3.032 5.847 1.00 0.00 C ATOM 260 C PRO A 22 8.112 -4.232 4.939 1.00 0.00 C ATOM 261 O PRO A 22 8.323 -4.093 3.735 1.00 0.00 O ATOM 262 CB PRO A 22 9.002 -2.890 6.871 1.00 0.00 C ATOM 263 CG PRO A 22 8.400 -3.053 8.231 1.00 0.00 C ATOM 264 CD PRO A 22 6.900 -3.064 8.093 1.00 0.00 C ATOM 0 HA PRO A 22 7.798 -2.175 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.771 -3.643 6.699 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.483 -1.916 6.778 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.745 -3.980 8.689 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.714 -2.239 8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.460 -3.904 8.631 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.459 -2.156 8.503 1.00 0.00 H new ATOM 272 N GLY A 23 8.095 -5.403 5.541 1.00 0.00 N ATOM 273 CA GLY A 23 8.328 -6.643 4.822 1.00 0.00 C ATOM 274 C GLY A 23 7.429 -6.796 3.607 1.00 0.00 C ATOM 275 O GLY A 23 7.889 -7.154 2.522 1.00 0.00 O ATOM 0 H GLY A 23 7.920 -5.524 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.370 -6.684 4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.167 -7.484 5.496 1.00 0.00 H new ATOM 279 N CYS A 24 6.149 -6.506 3.790 1.00 0.00 N ATOM 280 CA CYS A 24 5.180 -6.593 2.709 1.00 0.00 C ATOM 281 C CYS A 24 5.488 -5.538 1.652 1.00 0.00 C ATOM 282 O CYS A 24 5.210 -5.725 0.468 1.00 0.00 O ATOM 283 CB CYS A 24 3.780 -6.412 3.274 1.00 0.00 C ATOM 284 SG CYS A 24 2.424 -7.112 2.273 1.00 0.00 S ATOM 0 H CYS A 24 5.756 -6.207 4.683 1.00 0.00 H new ATOM 0 HA CYS A 24 5.239 -7.573 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.747 -6.866 4.265 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.596 -5.346 3.405 1.00 0.00 H new ATOM 289 N CYS A 25 6.077 -4.430 2.096 1.00 0.00 N ATOM 290 CA CYS A 25 6.446 -3.340 1.206 1.00 0.00 C ATOM 291 C CYS A 25 7.686 -3.694 0.390 1.00 0.00 C ATOM 292 O CYS A 25 7.759 -3.425 -0.809 1.00 0.00 O ATOM 293 CB CYS A 25 6.728 -2.087 2.029 1.00 0.00 C ATOM 294 SG CYS A 25 5.247 -1.314 2.751 1.00 0.00 S ATOM 0 H CYS A 25 6.309 -4.266 3.076 1.00 0.00 H new ATOM 0 HA CYS A 25 5.618 -3.162 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.418 -2.343 2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.232 -1.357 1.396 1.00 0.00 H new