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 0.188 2.542 0.742 1.00 0.00 N ATOM 93 CA CYS A 8 1.213 2.132 1.668 1.00 0.00 C ATOM 94 C CYS A 8 2.505 2.890 1.402 1.00 0.00 C ATOM 95 O CYS A 8 2.665 3.454 0.321 1.00 0.00 O ATOM 96 CB CYS A 8 1.427 0.633 1.583 1.00 0.00 C ATOM 97 SG CYS A 8 0.167 -0.362 2.445 1.00 0.00 S ATOM 0 HA CYS A 8 0.889 2.370 2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.446 0.341 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.406 0.395 1.998 1.00 0.00 H new ATOM 102 N PRO A 9 3.446 2.915 2.377 1.00 0.00 N ATOM 103 CA PRO A 9 4.737 3.586 2.253 1.00 0.00 C ATOM 104 C PRO A 9 5.195 3.729 0.810 1.00 0.00 C ATOM 105 O PRO A 9 4.608 3.149 -0.103 1.00 0.00 O ATOM 106 CB PRO A 9 5.679 2.682 3.056 1.00 0.00 C ATOM 107 CG PRO A 9 4.796 1.848 3.945 1.00 0.00 C ATOM 108 CD PRO A 9 3.360 2.240 3.671 1.00 0.00 C ATOM 0 HA PRO A 9 4.703 4.612 2.618 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.273 2.052 2.394 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.379 3.274 3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.947 0.787 3.746 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.044 2.014 4.993 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.705 1.370 3.630 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.967 2.899 4.445 1.00 0.00 H new ATOM 116 N SER A 10 6.254 4.482 0.592 1.00 0.00 N ATOM 117 CA SER A 10 6.757 4.668 -0.753 1.00 0.00 C ATOM 118 C SER A 10 7.006 3.327 -1.418 1.00 0.00 C ATOM 119 O SER A 10 7.819 2.533 -0.943 1.00 0.00 O ATOM 120 CB SER A 10 8.059 5.466 -0.734 1.00 0.00 C ATOM 121 OG SER A 10 7.937 6.657 0.028 1.00 0.00 O ATOM 0 H SER A 10 6.777 4.970 1.319 1.00 0.00 H new ATOM 0 HA SER A 10 6.005 5.218 -1.318 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.857 4.850 -0.320 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.347 5.716 -1.755 1.00 0.00 H new ATOM 0 HG SER A 10 8.790 7.140 0.019 1.00 0.00 H new ATOM 127 N GLY A 11 6.375 3.112 -2.563 1.00 0.00 N ATOM 128 CA GLY A 11 6.648 1.895 -3.295 1.00 0.00 C ATOM 129 C GLY A 11 6.089 0.649 -2.652 1.00 0.00 C ATOM 130 O GLY A 11 6.443 -0.456 -3.064 1.00 0.00 O ATOM 0 H GLY A 11 5.695 3.742 -2.989 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.236 1.988 -4.300 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.727 1.783 -3.402 1.00 0.00 H new ATOM 134 N CYS A 12 5.230 0.782 -1.644 1.00 0.00 N ATOM 135 CA CYS A 12 4.681 -0.399 -1.002 1.00 0.00 C ATOM 136 C CYS A 12 3.645 -1.072 -1.886 1.00 0.00 C ATOM 137 O CYS A 12 3.030 -0.428 -2.736 1.00 0.00 O ATOM 138 CB CYS A 12 4.046 -0.041 0.326 1.00 0.00 C ATOM 139 SG CYS A 12 3.730 -1.490 1.387 1.00 0.00 S ATOM 0 H CYS A 12 4.908 1.673 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 12 5.506 -1.091 -0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.697 0.654 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.106 0.479 0.143 1.00 0.00 H new ATOM 144 N SER A 13 3.421 -2.357 -1.653 1.00 0.00 N ATOM 145 CA SER A 13 2.418 -3.100 -2.398 1.00 0.00 C ATOM 146 C SER A 13 1.004 -2.680 -1.980 1.00 0.00 C ATOM 147 O SER A 13 0.618 -2.828 -0.822 1.00 0.00 O ATOM 148 CB SER A 13 2.613 -4.598 -2.204 1.00 0.00 C ATOM 149 OG SER A 13 3.875 -5.012 -2.679 1.00 0.00 O ATOM 0 H SER A 13 3.921 -2.906 -0.954 1.00 0.00 H new ATOM 0 HA SER A 13 2.539 -2.870 -3.457 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.520 -4.846 -1.147 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.827 -5.141 -2.729 1.00 0.00 H new ATOM 0 HG SER A 13 3.976 -5.977 -2.541 1.00 0.00 H new ATOM 155 N GLY A 14 0.246 -2.153 -2.926 1.00 0.00 N ATOM 156 CA GLY A 14 -1.115 -1.711 -2.636 1.00 0.00 C ATOM 157 C GLY A 14 -1.916 -2.716 -1.837 1.00 0.00 C ATOM 158 O GLY A 14 -2.624 -2.355 -0.897 1.00 0.00 O ATOM 0 H GLY A 14 0.542 -2.020 -3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.074 -0.771 -2.086 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.631 -1.510 -3.575 1.00 0.00 H new ATOM 162 N ASP A 15 -1.830 -3.970 -2.234 1.00 0.00 N ATOM 163 CA ASP A 15 -2.583 -5.044 -1.585 1.00 0.00 C ATOM 164 C ASP A 15 -2.071 -5.288 -0.172 1.00 0.00 C ATOM 165 O ASP A 15 -2.694 -6.009 0.609 1.00 0.00 O ATOM 166 CB ASP A 15 -2.477 -6.334 -2.397 1.00 0.00 C ATOM 167 CG ASP A 15 -3.641 -7.274 -2.146 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.789 -6.898 -2.465 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.404 -8.387 -1.632 1.00 0.00 O ATOM 0 H ASP A 15 -1.243 -4.280 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.627 -4.737 -1.532 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.434 -6.089 -3.458 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.544 -6.841 -2.148 1.00 0.00 H new ATOM 174 N CYS A 16 -0.965 -4.645 0.163 1.00 0.00 N ATOM 175 CA CYS A 16 -0.407 -4.756 1.504 1.00 0.00 C ATOM 176 C CYS A 16 -1.124 -3.776 2.430 1.00 0.00 C ATOM 177 O CYS A 16 -0.859 -3.736 3.631 1.00 0.00 O ATOM 178 CB CYS A 16 1.104 -4.481 1.515 1.00 0.00 C ATOM 179 SG CYS A 16 2.123 -5.798 0.762 1.00 0.00 S ATOM 0 H CYS A 16 -0.437 -4.044 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.556 -5.778 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.294 -3.546 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.426 -4.336 2.546 1.00 0.00 H new ATOM 184 N TYR A 17 -2.064 -3.004 1.866 1.00 0.00 N ATOM 185 CA TYR A 17 -2.852 -2.052 2.622 1.00 0.00 C ATOM 186 C TYR A 17 -3.985 -2.794 3.339 1.00 0.00 C ATOM 187 O TYR A 17 -4.499 -3.771 2.794 1.00 0.00 O ATOM 188 CB TYR A 17 -3.425 -1.025 1.645 1.00 0.00 C ATOM 189 CG TYR A 17 -3.799 0.275 2.297 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.855 1.270 2.461 1.00 0.00 C ATOM 191 CD2 TYR A 17 -5.078 0.493 2.781 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.163 2.451 3.092 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.405 1.679 3.410 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.441 2.656 3.568 1.00 0.00 C ATOM 195 OH TYR A 17 -4.759 3.837 4.201 1.00 0.00 O ATOM 0 H TYR A 17 -2.290 -3.031 0.872 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.238 -1.547 3.368 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.693 -0.832 0.861 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.306 -1.447 1.161 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.854 1.116 2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.830 -0.274 2.665 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.409 3.214 3.214 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.408 1.841 3.776 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.700 3.819 4.473 1.00 0.00 H new ATOM 205 N PRO A 18 -4.424 -2.379 4.548 1.00 0.00 N ATOM 206 CA PRO A 18 -3.912 -1.240 5.312 1.00 0.00 C ATOM 207 C PRO A 18 -2.782 -1.631 6.247 1.00 0.00 C ATOM 208 O PRO A 18 -2.397 -0.852 7.119 1.00 0.00 O ATOM 209 CB PRO A 18 -5.111 -0.824 6.176 1.00 0.00 C ATOM 210 CG PRO A 18 -6.105 -1.942 6.100 1.00 0.00 C ATOM 211 CD PRO A 18 -5.495 -3.043 5.280 1.00 0.00 C ATOM 0 HA PRO A 18 -3.522 -0.468 4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.803 -0.649 7.207 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.546 0.106 5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.353 -2.302 7.099 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.034 -1.597 5.646 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.111 -3.845 5.910 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.224 -3.490 4.604 1.00 0.00 H new ATOM 219 N GLU A 19 -2.258 -2.839 6.087 1.00 0.00 N ATOM 220 CA GLU A 19 -1.187 -3.304 6.950 1.00 0.00 C ATOM 221 C GLU A 19 0.051 -2.438 6.756 1.00 0.00 C ATOM 222 O GLU A 19 0.681 -2.002 7.719 1.00 0.00 O ATOM 223 CB GLU A 19 -0.893 -4.782 6.675 1.00 0.00 C ATOM 224 CG GLU A 19 0.088 -5.391 7.661 1.00 0.00 C ATOM 225 CD GLU A 19 0.191 -6.899 7.545 1.00 0.00 C ATOM 226 OE1 GLU A 19 0.437 -7.395 6.426 1.00 0.00 O ATOM 227 OE2 GLU A 19 0.031 -7.584 8.577 1.00 0.00 O ATOM 0 H GLU A 19 -2.555 -3.506 5.375 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.496 -3.216 7.992 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.827 -5.344 6.708 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.494 -4.885 5.666 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.073 -4.952 7.502 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.217 -5.131 8.675 1.00 0.00 H new ATOM 234 N CYS A 20 0.374 -2.178 5.495 1.00 0.00 N ATOM 235 CA CYS A 20 1.513 -1.346 5.128 1.00 0.00 C ATOM 236 C CYS A 20 2.779 -1.635 5.942 1.00 0.00 C ATOM 237 O CYS A 20 3.492 -0.712 6.336 1.00 0.00 O ATOM 238 CB CYS A 20 1.128 0.122 5.291 1.00 0.00 C ATOM 239 SG CYS A 20 -0.192 0.668 4.160 1.00 0.00 S ATOM 0 H CYS A 20 -0.148 -2.539 4.696 1.00 0.00 H new ATOM 0 HA CYS A 20 1.755 -1.582 4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.806 0.291 6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.011 0.740 5.128 1.00 0.00 H new ATOM 244 N PRO A 21 3.101 -2.914 6.175 1.00 0.00 N ATOM 245 CA PRO A 21 4.305 -3.295 6.906 1.00 0.00 C ATOM 246 C PRO A 21 5.522 -3.243 5.986 1.00 0.00 C ATOM 247 O PRO A 21 5.382 -3.419 4.777 1.00 0.00 O ATOM 248 CB PRO A 21 4.007 -4.738 7.319 1.00 0.00 C ATOM 249 CG PRO A 21 3.175 -5.255 6.198 1.00 0.00 C ATOM 250 CD PRO A 21 2.346 -4.088 5.718 1.00 0.00 C ATOM 0 HA PRO A 21 4.530 -2.641 7.748 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.922 -5.318 7.441 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.473 -4.782 8.268 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.801 -5.644 5.395 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.538 -6.074 6.531 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.234 -4.095 4.634 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.342 -4.109 6.142 1.00 0.00 H new ATOM 258 N PRO A 22 6.731 -2.998 6.517 1.00 0.00 N ATOM 259 CA PRO A 22 7.919 -2.926 5.673 1.00 0.00 C ATOM 260 C PRO A 22 8.114 -4.190 4.846 1.00 0.00 C ATOM 261 O PRO A 22 8.313 -4.143 3.633 1.00 0.00 O ATOM 262 CB PRO A 22 9.089 -2.739 6.645 1.00 0.00 C ATOM 263 CG PRO A 22 8.528 -2.783 8.033 1.00 0.00 C ATOM 264 CD PRO A 22 7.025 -2.769 7.944 1.00 0.00 C ATOM 0 HA PRO A 22 7.836 -2.112 4.953 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.833 -3.524 6.506 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.591 -1.789 6.464 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.868 -3.680 8.550 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.881 -1.929 8.611 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.584 -3.546 8.569 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.617 -1.817 8.284 1.00 0.00 H new ATOM 272 N GLY A 23 8.063 -5.310 5.532 1.00 0.00 N ATOM 273 CA GLY A 23 8.240 -6.609 4.907 1.00 0.00 C ATOM 274 C GLY A 23 7.386 -6.773 3.662 1.00 0.00 C ATOM 275 O GLY A 23 7.890 -7.095 2.587 1.00 0.00 O ATOM 0 H GLY A 23 7.898 -5.350 6.538 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.289 -6.743 4.645 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.988 -7.391 5.623 1.00 0.00 H new ATOM 279 N CYS A 24 6.093 -6.536 3.816 1.00 0.00 N ATOM 280 CA CYS A 24 5.149 -6.639 2.714 1.00 0.00 C ATOM 281 C CYS A 24 5.432 -5.560 1.671 1.00 0.00 C ATOM 282 O CYS A 24 5.113 -5.717 0.493 1.00 0.00 O ATOM 283 CB CYS A 24 3.736 -6.493 3.263 1.00 0.00 C ATOM 284 SG CYS A 24 2.400 -7.178 2.224 1.00 0.00 S ATOM 0 H CYS A 24 5.669 -6.268 4.704 1.00 0.00 H new ATOM 0 HA CYS A 24 5.253 -7.610 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.695 -6.977 4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.537 -5.433 3.424 1.00 0.00 H new ATOM 289 N CYS A 25 6.024 -4.458 2.124 1.00 0.00 N ATOM 290 CA CYS A 25 6.348 -3.337 1.251 1.00 0.00 C ATOM 291 C CYS A 25 7.559 -3.633 0.370 1.00 0.00 C ATOM 292 O CYS A 25 7.577 -3.291 -0.812 1.00 0.00 O ATOM 293 CB CYS A 25 6.627 -2.101 2.100 1.00 0.00 C ATOM 294 SG CYS A 25 5.141 -1.349 2.835 1.00 0.00 S ATOM 0 H CYS A 25 6.290 -4.319 3.099 1.00 0.00 H new ATOM 0 HA CYS A 25 5.494 -3.164 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.317 -2.371 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.130 -1.356 1.483 1.00 0.00 H new