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 0.187 2.471 0.851 1.00 0.00 N ATOM 93 CA CYS A 8 1.262 2.097 1.745 1.00 0.00 C ATOM 94 C CYS A 8 2.511 2.912 1.456 1.00 0.00 C ATOM 95 O CYS A 8 2.617 3.487 0.375 1.00 0.00 O ATOM 96 CB CYS A 8 1.544 0.612 1.633 1.00 0.00 C ATOM 97 SG CYS A 8 0.346 -0.447 2.502 1.00 0.00 S ATOM 0 HA CYS A 8 0.954 2.312 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.558 0.335 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.540 0.413 2.028 1.00 0.00 H new ATOM 102 N PRO A 9 3.484 2.971 2.403 1.00 0.00 N ATOM 103 CA PRO A 9 4.739 3.695 2.232 1.00 0.00 C ATOM 104 C PRO A 9 5.142 3.827 0.772 1.00 0.00 C ATOM 105 O PRO A 9 4.554 3.202 -0.109 1.00 0.00 O ATOM 106 CB PRO A 9 5.748 2.847 3.020 1.00 0.00 C ATOM 107 CG PRO A 9 4.937 1.939 3.905 1.00 0.00 C ATOM 108 CD PRO A 9 3.477 2.288 3.699 1.00 0.00 C ATOM 0 HA PRO A 9 4.673 4.724 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.381 2.269 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.408 3.480 3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.121 0.894 3.654 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.219 2.070 4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.847 1.398 3.684 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.100 2.932 4.493 1.00 0.00 H new ATOM 116 N SER A 10 6.158 4.622 0.505 1.00 0.00 N ATOM 117 CA SER A 10 6.604 4.802 -0.860 1.00 0.00 C ATOM 118 C SER A 10 6.886 3.461 -1.511 1.00 0.00 C ATOM 119 O SER A 10 7.726 2.697 -1.038 1.00 0.00 O ATOM 120 CB SER A 10 7.875 5.641 -0.891 1.00 0.00 C ATOM 121 OG SER A 10 7.671 6.927 -0.325 1.00 0.00 O ATOM 0 H SER A 10 6.684 5.147 1.204 1.00 0.00 H new ATOM 0 HA SER A 10 5.812 5.311 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.665 5.125 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.216 5.747 -1.921 1.00 0.00 H new ATOM 0 HG SER A 10 8.507 7.436 -0.360 1.00 0.00 H new ATOM 127 N GLY A 11 6.252 3.221 -2.648 1.00 0.00 N ATOM 128 CA GLY A 11 6.556 2.010 -3.377 1.00 0.00 C ATOM 129 C GLY A 11 6.044 0.747 -2.726 1.00 0.00 C ATOM 130 O GLY A 11 6.431 -0.344 -3.144 1.00 0.00 O ATOM 0 H GLY A 11 5.549 3.827 -3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.132 2.086 -4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.637 1.932 -3.494 1.00 0.00 H new ATOM 134 N CYS A 12 5.193 0.847 -1.709 1.00 0.00 N ATOM 135 CA CYS A 12 4.693 -0.356 -1.065 1.00 0.00 C ATOM 136 C CYS A 12 3.661 -1.061 -1.931 1.00 0.00 C ATOM 137 O CYS A 12 3.036 -0.445 -2.794 1.00 0.00 O ATOM 138 CB CYS A 12 4.083 -0.028 0.285 1.00 0.00 C ATOM 139 SG CYS A 12 3.811 -1.489 1.344 1.00 0.00 S ATOM 0 H CYS A 12 4.845 1.725 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 12 5.542 -1.025 -0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.735 0.672 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.131 0.479 0.130 1.00 0.00 H new ATOM 144 N SER A 13 3.454 -2.343 -1.665 1.00 0.00 N ATOM 145 CA SER A 13 2.461 -3.121 -2.384 1.00 0.00 C ATOM 146 C SER A 13 1.043 -2.700 -1.970 1.00 0.00 C ATOM 147 O SER A 13 0.667 -2.805 -0.805 1.00 0.00 O ATOM 148 CB SER A 13 2.689 -4.606 -2.141 1.00 0.00 C ATOM 149 OG SER A 13 3.927 -5.028 -2.689 1.00 0.00 O ATOM 0 H SER A 13 3.964 -2.866 -0.953 1.00 0.00 H new ATOM 0 HA SER A 13 2.564 -2.929 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.673 -4.809 -1.070 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.876 -5.180 -2.586 1.00 0.00 H new ATOM 0 HG SER A 13 4.051 -5.985 -2.518 1.00 0.00 H new ATOM 155 N GLY A 14 0.277 -2.209 -2.930 1.00 0.00 N ATOM 156 CA GLY A 14 -1.084 -1.757 -2.651 1.00 0.00 C ATOM 157 C GLY A 14 -1.895 -2.740 -1.837 1.00 0.00 C ATOM 158 O GLY A 14 -2.588 -2.356 -0.895 1.00 0.00 O ATOM 0 H GLY A 14 0.567 -2.112 -3.903 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.040 -0.807 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.596 -1.570 -3.595 1.00 0.00 H new ATOM 162 N ASP A 15 -1.847 -3.996 -2.230 1.00 0.00 N ATOM 163 CA ASP A 15 -2.626 -5.039 -1.562 1.00 0.00 C ATOM 164 C ASP A 15 -2.109 -5.282 -0.152 1.00 0.00 C ATOM 165 O ASP A 15 -2.752 -5.966 0.643 1.00 0.00 O ATOM 166 CB ASP A 15 -2.577 -6.349 -2.352 1.00 0.00 C ATOM 167 CG ASP A 15 -3.843 -7.166 -2.197 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.916 -6.686 -2.622 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.765 -8.285 -1.649 1.00 0.00 O ATOM 0 H ASP A 15 -1.278 -4.328 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.658 -4.693 -1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.418 -6.128 -3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.724 -6.940 -2.018 1.00 0.00 H new ATOM 174 N CYS A 16 -0.976 -4.676 0.171 1.00 0.00 N ATOM 175 CA CYS A 16 -0.424 -4.795 1.513 1.00 0.00 C ATOM 176 C CYS A 16 -1.109 -3.780 2.421 1.00 0.00 C ATOM 177 O CYS A 16 -0.854 -3.733 3.625 1.00 0.00 O ATOM 178 CB CYS A 16 1.096 -4.570 1.530 1.00 0.00 C ATOM 179 SG CYS A 16 2.078 -5.921 0.790 1.00 0.00 S ATOM 0 H CYS A 16 -0.426 -4.103 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.606 -5.809 1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.318 -3.645 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.417 -4.430 2.562 1.00 0.00 H new ATOM 184 N TYR A 17 -2.014 -2.985 1.835 1.00 0.00 N ATOM 185 CA TYR A 17 -2.776 -1.997 2.563 1.00 0.00 C ATOM 186 C TYR A 17 -3.958 -2.668 3.269 1.00 0.00 C ATOM 187 O TYR A 17 -4.513 -3.625 2.729 1.00 0.00 O ATOM 188 CB TYR A 17 -3.280 -0.951 1.574 1.00 0.00 C ATOM 189 CG TYR A 17 -3.596 0.358 2.229 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.583 1.258 2.490 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.882 0.671 2.635 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.831 2.440 3.146 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.145 1.860 3.279 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.111 2.739 3.540 1.00 0.00 C ATOM 195 OH TYR A 17 -4.363 3.914 4.204 1.00 0.00 O ATOM 0 H TYR A 17 -2.229 -3.020 0.839 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.149 -1.521 3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.527 -0.794 0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.173 -1.328 1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.576 1.029 2.173 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.687 -0.024 2.445 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.024 3.129 3.350 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.154 2.104 3.578 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.319 3.974 4.411 1.00 0.00 H new ATOM 205 N PRO A 18 -4.402 -2.202 4.457 1.00 0.00 N ATOM 206 CA PRO A 18 -3.843 -1.080 5.211 1.00 0.00 C ATOM 207 C PRO A 18 -2.769 -1.524 6.188 1.00 0.00 C ATOM 208 O PRO A 18 -2.377 -0.764 7.074 1.00 0.00 O ATOM 209 CB PRO A 18 -5.038 -0.573 6.027 1.00 0.00 C ATOM 210 CG PRO A 18 -6.076 -1.652 5.983 1.00 0.00 C ATOM 211 CD PRO A 18 -5.520 -2.793 5.179 1.00 0.00 C ATOM 0 HA PRO A 18 -3.386 -0.347 4.547 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.743 -0.361 7.055 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.427 0.356 5.609 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.327 -1.982 6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.995 -1.279 5.532 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.193 -3.612 5.820 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.265 -3.201 4.496 1.00 0.00 H new ATOM 219 N GLU A 19 -2.298 -2.755 6.041 1.00 0.00 N ATOM 220 CA GLU A 19 -1.280 -3.277 6.933 1.00 0.00 C ATOM 221 C GLU A 19 0.007 -2.471 6.780 1.00 0.00 C ATOM 222 O GLU A 19 0.611 -2.045 7.764 1.00 0.00 O ATOM 223 CB GLU A 19 -1.066 -4.774 6.664 1.00 0.00 C ATOM 224 CG GLU A 19 -0.163 -5.451 7.680 1.00 0.00 C ATOM 225 CD GLU A 19 -0.396 -6.946 7.788 1.00 0.00 C ATOM 226 OE1 GLU A 19 -0.349 -7.634 6.746 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.618 -7.432 8.919 1.00 0.00 O ATOM 0 H GLU A 19 -2.604 -3.405 5.317 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.607 -3.176 7.968 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.034 -5.276 6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.637 -4.898 5.670 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.877 -5.271 7.408 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.321 -4.994 8.657 1.00 0.00 H new ATOM 234 N CYS A 20 0.401 -2.247 5.533 1.00 0.00 N ATOM 235 CA CYS A 20 1.593 -1.472 5.206 1.00 0.00 C ATOM 236 C CYS A 20 2.805 -1.812 6.067 1.00 0.00 C ATOM 237 O CYS A 20 3.541 -0.922 6.495 1.00 0.00 O ATOM 238 CB CYS A 20 1.278 0.012 5.341 1.00 0.00 C ATOM 239 SG CYS A 20 -0.035 0.572 4.218 1.00 0.00 S ATOM 0 H CYS A 20 -0.098 -2.599 4.716 1.00 0.00 H new ATOM 0 HA CYS A 20 1.861 -1.729 4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.981 0.221 6.369 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.183 0.588 5.147 1.00 0.00 H new ATOM 244 N PRO A 21 3.065 -3.099 6.287 1.00 0.00 N ATOM 245 CA PRO A 21 4.225 -3.530 7.048 1.00 0.00 C ATOM 246 C PRO A 21 5.472 -3.380 6.182 1.00 0.00 C ATOM 247 O PRO A 21 5.376 -3.428 4.955 1.00 0.00 O ATOM 248 CB PRO A 21 3.926 -5.003 7.338 1.00 0.00 C ATOM 249 CG PRO A 21 3.097 -5.432 6.181 1.00 0.00 C ATOM 250 CD PRO A 21 2.286 -4.231 5.773 1.00 0.00 C ATOM 0 HA PRO A 21 4.403 -2.958 7.958 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.842 -5.590 7.413 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.391 -5.125 8.280 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.725 -5.775 5.359 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.448 -6.264 6.455 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.166 -4.177 4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.285 -4.258 6.204 1.00 0.00 H new ATOM 258 N PRO A 22 6.653 -3.175 6.776 1.00 0.00 N ATOM 259 CA PRO A 22 7.868 -3.000 5.986 1.00 0.00 C ATOM 260 C PRO A 22 8.130 -4.174 5.052 1.00 0.00 C ATOM 261 O PRO A 22 8.391 -4.003 3.861 1.00 0.00 O ATOM 262 CB PRO A 22 8.995 -2.878 7.017 1.00 0.00 C ATOM 263 CG PRO A 22 8.387 -3.071 8.372 1.00 0.00 C ATOM 264 CD PRO A 22 6.890 -3.075 8.227 1.00 0.00 C ATOM 0 HA PRO A 22 7.787 -2.126 5.339 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.766 -3.626 6.833 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.475 -1.902 6.947 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.728 -4.009 8.810 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.700 -2.273 9.045 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.443 -3.914 8.760 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.450 -2.166 8.638 1.00 0.00 H new ATOM 272 N GLY A 23 8.073 -5.355 5.622 1.00 0.00 N ATOM 273 CA GLY A 23 8.318 -6.583 4.885 1.00 0.00 C ATOM 274 C GLY A 23 7.434 -6.740 3.659 1.00 0.00 C ATOM 275 O GLY A 23 7.913 -7.090 2.582 1.00 0.00 O ATOM 0 H GLY A 23 7.856 -5.497 6.609 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.363 -6.610 4.576 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.160 -7.433 5.548 1.00 0.00 H new ATOM 279 N CYS A 24 6.144 -6.485 3.823 1.00 0.00 N ATOM 280 CA CYS A 24 5.190 -6.601 2.730 1.00 0.00 C ATOM 281 C CYS A 24 5.465 -5.550 1.657 1.00 0.00 C ATOM 282 O CYS A 24 5.130 -5.738 0.489 1.00 0.00 O ATOM 283 CB CYS A 24 3.780 -6.454 3.288 1.00 0.00 C ATOM 284 SG CYS A 24 2.444 -7.220 2.307 1.00 0.00 S ATOM 0 H CYS A 24 5.732 -6.194 4.710 1.00 0.00 H new ATOM 0 HA CYS A 24 5.292 -7.580 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.761 -6.885 4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.562 -5.391 3.394 1.00 0.00 H new ATOM 289 N CYS A 25 6.076 -4.442 2.065 1.00 0.00 N ATOM 290 CA CYS A 25 6.397 -3.362 1.145 1.00 0.00 C ATOM 291 C CYS A 25 7.582 -3.734 0.265 1.00 0.00 C ATOM 292 O CYS A 25 7.568 -3.512 -0.945 1.00 0.00 O ATOM 293 CB CYS A 25 6.716 -2.099 1.939 1.00 0.00 C ATOM 294 SG CYS A 25 5.269 -1.355 2.747 1.00 0.00 S ATOM 0 H CYS A 25 6.358 -4.271 3.030 1.00 0.00 H new ATOM 0 HA CYS A 25 5.537 -3.184 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.462 -2.337 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.165 -1.364 1.270 1.00 0.00 H new