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 0.325 2.654 1.014 1.00 0.00 N ATOM 93 CA CYS A 8 1.405 2.213 1.854 1.00 0.00 C ATOM 94 C CYS A 8 2.660 3.003 1.524 1.00 0.00 C ATOM 95 O CYS A 8 2.720 3.614 0.459 1.00 0.00 O ATOM 96 CB CYS A 8 1.623 0.720 1.680 1.00 0.00 C ATOM 97 SG CYS A 8 0.350 -0.324 2.461 1.00 0.00 S ATOM 0 HA CYS A 8 1.156 2.391 2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.659 0.492 0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.596 0.457 2.095 1.00 0.00 H new ATOM 102 N PRO A 9 3.675 3.024 2.419 1.00 0.00 N ATOM 103 CA PRO A 9 4.924 3.749 2.198 1.00 0.00 C ATOM 104 C PRO A 9 5.278 3.878 0.725 1.00 0.00 C ATOM 105 O PRO A 9 4.662 3.249 -0.133 1.00 0.00 O ATOM 106 CB PRO A 9 5.962 2.907 2.949 1.00 0.00 C ATOM 107 CG PRO A 9 5.186 1.970 3.834 1.00 0.00 C ATOM 108 CD PRO A 9 3.721 2.322 3.702 1.00 0.00 C ATOM 0 HA PRO A 9 4.865 4.779 2.549 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.590 2.352 2.252 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.623 3.541 3.539 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.359 0.935 3.540 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.511 2.065 4.870 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.089 1.434 3.701 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.381 2.954 4.522 1.00 0.00 H new ATOM 116 N SER A 10 6.282 4.679 0.420 1.00 0.00 N ATOM 117 CA SER A 10 6.683 4.864 -0.959 1.00 0.00 C ATOM 118 C SER A 10 6.951 3.531 -1.630 1.00 0.00 C ATOM 119 O SER A 10 7.812 2.767 -1.194 1.00 0.00 O ATOM 120 CB SER A 10 7.942 5.716 -1.030 1.00 0.00 C ATOM 121 OG SER A 10 7.709 7.021 -0.533 1.00 0.00 O ATOM 0 H SER A 10 6.829 5.206 1.101 1.00 0.00 H new ATOM 0 HA SER A 10 5.867 5.366 -1.479 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.737 5.242 -0.455 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.287 5.774 -2.062 1.00 0.00 H new ATOM 0 HG SER A 10 8.535 7.545 -0.589 1.00 0.00 H new ATOM 127 N GLY A 11 6.272 3.299 -2.744 1.00 0.00 N ATOM 128 CA GLY A 11 6.540 2.094 -3.495 1.00 0.00 C ATOM 129 C GLY A 11 6.042 0.827 -2.836 1.00 0.00 C ATOM 130 O GLY A 11 6.410 -0.262 -3.275 1.00 0.00 O ATOM 0 H GLY A 11 5.555 3.911 -3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.080 2.183 -4.479 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.615 2.009 -3.653 1.00 0.00 H new ATOM 134 N CYS A 12 5.220 0.919 -1.788 1.00 0.00 N ATOM 135 CA CYS A 12 4.734 -0.293 -1.138 1.00 0.00 C ATOM 136 C CYS A 12 3.681 -0.994 -1.984 1.00 0.00 C ATOM 137 O CYS A 12 3.037 -0.376 -2.830 1.00 0.00 O ATOM 138 CB CYS A 12 4.144 0.028 0.225 1.00 0.00 C ATOM 139 SG CYS A 12 3.903 -1.438 1.285 1.00 0.00 S ATOM 0 H CYS A 12 4.887 1.794 -1.383 1.00 0.00 H new ATOM 0 HA CYS A 12 5.589 -0.959 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.799 0.732 0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.185 0.527 0.087 1.00 0.00 H new ATOM 144 N SER A 13 3.481 -2.280 -1.719 1.00 0.00 N ATOM 145 CA SER A 13 2.472 -3.056 -2.423 1.00 0.00 C ATOM 146 C SER A 13 1.064 -2.633 -1.983 1.00 0.00 C ATOM 147 O SER A 13 0.736 -2.654 -0.799 1.00 0.00 O ATOM 148 CB SER A 13 2.700 -4.548 -2.177 1.00 0.00 C ATOM 149 OG SER A 13 3.933 -4.975 -2.722 1.00 0.00 O ATOM 0 H SER A 13 4.006 -2.806 -1.020 1.00 0.00 H new ATOM 0 HA SER A 13 2.558 -2.865 -3.493 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.684 -4.749 -1.106 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.886 -5.121 -2.621 1.00 0.00 H new ATOM 0 HG SER A 13 4.053 -5.932 -2.549 1.00 0.00 H new ATOM 155 N GLY A 14 0.246 -2.235 -2.947 1.00 0.00 N ATOM 156 CA GLY A 14 -1.113 -1.792 -2.643 1.00 0.00 C ATOM 157 C GLY A 14 -1.890 -2.780 -1.805 1.00 0.00 C ATOM 158 O GLY A 14 -2.576 -2.399 -0.857 1.00 0.00 O ATOM 0 H GLY A 14 0.493 -2.208 -3.936 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.068 -0.838 -2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.648 -1.618 -3.576 1.00 0.00 H new ATOM 162 N ASP A 15 -1.824 -4.040 -2.187 1.00 0.00 N ATOM 163 CA ASP A 15 -2.570 -5.098 -1.504 1.00 0.00 C ATOM 164 C ASP A 15 -2.041 -5.310 -0.095 1.00 0.00 C ATOM 165 O ASP A 15 -2.651 -6.020 0.704 1.00 0.00 O ATOM 166 CB ASP A 15 -2.496 -6.417 -2.279 1.00 0.00 C ATOM 167 CG ASP A 15 -3.765 -7.236 -2.143 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.863 -6.645 -2.212 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.662 -8.468 -1.965 1.00 0.00 O ATOM 0 H ASP A 15 -1.259 -4.366 -2.972 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.611 -4.779 -1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.313 -6.207 -3.333 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.649 -7.001 -1.918 1.00 0.00 H new ATOM 174 N CYS A 16 -0.932 -4.658 0.220 1.00 0.00 N ATOM 175 CA CYS A 16 -0.368 -4.749 1.558 1.00 0.00 C ATOM 176 C CYS A 16 -1.102 -3.769 2.470 1.00 0.00 C ATOM 177 O CYS A 16 -0.874 -3.734 3.680 1.00 0.00 O ATOM 178 CB CYS A 16 1.134 -4.438 1.557 1.00 0.00 C ATOM 179 SG CYS A 16 2.179 -5.750 0.842 1.00 0.00 S ATOM 0 H CYS A 16 -0.409 -4.066 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.493 -5.769 1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.300 -3.515 1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.455 -4.254 2.582 1.00 0.00 H new ATOM 184 N TYR A 17 -2.025 -3.001 1.878 1.00 0.00 N ATOM 185 CA TYR A 17 -2.844 -2.057 2.602 1.00 0.00 C ATOM 186 C TYR A 17 -4.005 -2.804 3.266 1.00 0.00 C ATOM 187 O TYR A 17 -4.496 -3.775 2.692 1.00 0.00 O ATOM 188 CB TYR A 17 -3.371 -1.026 1.606 1.00 0.00 C ATOM 189 CG TYR A 17 -3.759 0.269 2.251 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.819 1.265 2.439 1.00 0.00 C ATOM 191 CD2 TYR A 17 -5.047 0.476 2.712 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.146 2.441 3.065 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.389 1.648 3.350 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.434 2.631 3.527 1.00 0.00 C ATOM 195 OH TYR A 17 -4.770 3.802 4.164 1.00 0.00 O ATOM 0 H TYR A 17 -2.216 -3.027 0.876 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.266 -1.555 3.378 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.608 -0.835 0.852 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.235 -1.440 1.087 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.809 1.115 2.087 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.794 -0.291 2.570 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.402 3.213 3.196 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.396 1.798 3.709 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.714 3.774 4.424 1.00 0.00 H new ATOM 205 N PRO A 18 -4.494 -2.402 4.459 1.00 0.00 N ATOM 206 CA PRO A 18 -4.014 -1.270 5.255 1.00 0.00 C ATOM 207 C PRO A 18 -2.911 -1.667 6.220 1.00 0.00 C ATOM 208 O PRO A 18 -2.545 -0.892 7.102 1.00 0.00 O ATOM 209 CB PRO A 18 -5.240 -0.873 6.090 1.00 0.00 C ATOM 210 CG PRO A 18 -6.238 -1.980 5.940 1.00 0.00 C ATOM 211 CD PRO A 18 -5.594 -3.074 5.138 1.00 0.00 C ATOM 0 HA PRO A 18 -3.611 -0.487 4.613 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.968 -0.736 7.137 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.656 0.073 5.742 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.545 -2.353 6.917 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.137 -1.619 5.440 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.237 -3.882 5.777 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.294 -3.515 4.428 1.00 0.00 H new ATOM 219 N GLU A 19 -2.395 -2.875 6.072 1.00 0.00 N ATOM 220 CA GLU A 19 -1.352 -3.354 6.959 1.00 0.00 C ATOM 221 C GLU A 19 -0.097 -2.502 6.805 1.00 0.00 C ATOM 222 O GLU A 19 0.516 -2.086 7.788 1.00 0.00 O ATOM 223 CB GLU A 19 -1.074 -4.832 6.679 1.00 0.00 C ATOM 224 CG GLU A 19 -0.026 -5.437 7.587 1.00 0.00 C ATOM 225 CD GLU A 19 -0.584 -5.890 8.918 1.00 0.00 C ATOM 226 OE1 GLU A 19 -1.205 -6.972 8.966 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.396 -5.164 9.916 1.00 0.00 O ATOM 0 H GLU A 19 -2.680 -3.537 5.351 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.682 -3.265 7.994 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.002 -5.394 6.786 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.752 -4.942 5.643 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.434 -6.288 7.084 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.762 -4.705 7.761 1.00 0.00 H new ATOM 234 N CYS A 20 0.262 -2.239 5.556 1.00 0.00 N ATOM 235 CA CYS A 20 1.427 -1.426 5.222 1.00 0.00 C ATOM 236 C CYS A 20 2.665 -1.758 6.062 1.00 0.00 C ATOM 237 O CYS A 20 3.377 -0.856 6.504 1.00 0.00 O ATOM 238 CB CYS A 20 1.083 0.053 5.384 1.00 0.00 C ATOM 239 SG CYS A 20 -0.125 0.668 4.168 1.00 0.00 S ATOM 0 H CYS A 20 -0.247 -2.584 4.742 1.00 0.00 H new ATOM 0 HA CYS A 20 1.680 -1.654 4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.689 0.216 6.387 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.998 0.640 5.301 1.00 0.00 H new ATOM 244 N PRO A 21 2.966 -3.049 6.268 1.00 0.00 N ATOM 245 CA PRO A 21 4.146 -3.458 7.026 1.00 0.00 C ATOM 246 C PRO A 21 5.404 -3.334 6.161 1.00 0.00 C ATOM 247 O PRO A 21 5.313 -3.379 4.934 1.00 0.00 O ATOM 248 CB PRO A 21 3.845 -4.923 7.361 1.00 0.00 C ATOM 249 CG PRO A 21 3.028 -5.391 6.212 1.00 0.00 C ATOM 250 CD PRO A 21 2.207 -4.207 5.764 1.00 0.00 C ATOM 0 HA PRO A 21 4.333 -2.849 7.911 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.760 -5.506 7.464 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.301 -5.014 8.301 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.665 -5.751 5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.385 -6.221 6.505 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.104 -4.178 4.679 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.200 -4.238 6.179 1.00 0.00 H new ATOM 258 N PRO A 22 6.595 -3.150 6.762 1.00 0.00 N ATOM 259 CA PRO A 22 7.821 -3.000 5.978 1.00 0.00 C ATOM 260 C PRO A 22 8.085 -4.188 5.062 1.00 0.00 C ATOM 261 O PRO A 22 8.317 -4.033 3.864 1.00 0.00 O ATOM 262 CB PRO A 22 8.942 -2.859 7.015 1.00 0.00 C ATOM 263 CG PRO A 22 8.329 -3.040 8.367 1.00 0.00 C ATOM 264 CD PRO A 22 6.830 -3.048 8.215 1.00 0.00 C ATOM 0 HA PRO A 22 7.749 -2.139 5.313 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.719 -3.604 6.843 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.416 -1.881 6.937 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.669 -3.973 8.815 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.638 -2.235 9.034 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.384 -3.888 8.747 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.387 -2.140 8.624 1.00 0.00 H new ATOM 272 N GLY A 23 8.072 -5.363 5.650 1.00 0.00 N ATOM 273 CA GLY A 23 8.335 -6.591 4.920 1.00 0.00 C ATOM 274 C GLY A 23 7.440 -6.763 3.702 1.00 0.00 C ATOM 275 O GLY A 23 7.905 -7.151 2.630 1.00 0.00 O ATOM 0 H GLY A 23 7.880 -5.498 6.643 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.378 -6.602 4.602 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.197 -7.441 5.588 1.00 0.00 H new ATOM 279 N CYS A 24 6.161 -6.473 3.871 1.00 0.00 N ATOM 280 CA CYS A 24 5.194 -6.590 2.788 1.00 0.00 C ATOM 281 C CYS A 24 5.483 -5.568 1.694 1.00 0.00 C ATOM 282 O CYS A 24 5.137 -5.775 0.531 1.00 0.00 O ATOM 283 CB CYS A 24 3.794 -6.400 3.349 1.00 0.00 C ATOM 284 SG CYS A 24 2.439 -7.090 2.342 1.00 0.00 S ATOM 0 H CYS A 24 5.764 -6.152 4.754 1.00 0.00 H new ATOM 0 HA CYS A 24 5.270 -7.581 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.754 -6.854 4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.617 -5.333 3.481 1.00 0.00 H new ATOM 289 N CYS A 25 6.113 -4.460 2.075 1.00 0.00 N ATOM 290 CA CYS A 25 6.442 -3.403 1.128 1.00 0.00 C ATOM 291 C CYS A 25 7.612 -3.813 0.242 1.00 0.00 C ATOM 292 O CYS A 25 7.594 -3.598 -0.969 1.00 0.00 O ATOM 293 CB CYS A 25 6.801 -2.131 1.888 1.00 0.00 C ATOM 294 SG CYS A 25 5.382 -1.297 2.665 1.00 0.00 S ATOM 0 H CYS A 25 6.405 -4.272 3.034 1.00 0.00 H new ATOM 0 HA CYS A 25 5.573 -3.224 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.530 -2.377 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.285 -1.436 1.202 1.00 0.00 H new