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= 0.00044 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 0.344 2.620 0.976 1.00 0.00 N ATOM 93 CA CYS A 8 1.422 2.185 1.825 1.00 0.00 C ATOM 94 C CYS A 8 2.684 2.956 1.486 1.00 0.00 C ATOM 95 O CYS A 8 2.754 3.550 0.412 1.00 0.00 O ATOM 96 CB CYS A 8 1.622 0.691 1.675 1.00 0.00 C ATOM 97 SG CYS A 8 0.369 -0.321 2.526 1.00 0.00 S ATOM 0 HA CYS A 8 1.176 2.386 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.616 0.440 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.607 0.428 2.059 1.00 0.00 H new ATOM 102 N PRO A 9 3.692 2.976 2.388 1.00 0.00 N ATOM 103 CA PRO A 9 4.955 3.677 2.175 1.00 0.00 C ATOM 104 C PRO A 9 5.298 3.857 0.702 1.00 0.00 C ATOM 105 O PRO A 9 4.659 3.282 -0.178 1.00 0.00 O ATOM 106 CB PRO A 9 5.965 2.770 2.879 1.00 0.00 C ATOM 107 CG PRO A 9 5.182 1.990 3.900 1.00 0.00 C ATOM 108 CD PRO A 9 3.710 2.288 3.684 1.00 0.00 C ATOM 0 HA PRO A 9 4.933 4.696 2.560 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.452 2.103 2.168 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.751 3.357 3.355 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.375 0.922 3.795 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.484 2.271 4.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.114 1.376 3.664 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.306 2.915 4.478 1.00 0.00 H new ATOM 116 N SER A 10 6.319 4.644 0.423 1.00 0.00 N ATOM 117 CA SER A 10 6.714 4.877 -0.954 1.00 0.00 C ATOM 118 C SER A 10 6.945 3.561 -1.674 1.00 0.00 C ATOM 119 O SER A 10 7.811 2.776 -1.286 1.00 0.00 O ATOM 120 CB SER A 10 7.991 5.713 -1.018 1.00 0.00 C ATOM 121 OG SER A 10 7.920 6.853 -0.174 1.00 0.00 O ATOM 0 H SER A 10 6.884 5.128 1.121 1.00 0.00 H new ATOM 0 HA SER A 10 5.905 5.420 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.843 5.098 -0.727 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.165 6.032 -2.046 1.00 0.00 H new ATOM 0 HG SER A 10 8.755 7.362 -0.240 1.00 0.00 H new ATOM 127 N GLY A 11 6.227 3.359 -2.771 1.00 0.00 N ATOM 128 CA GLY A 11 6.463 2.168 -3.556 1.00 0.00 C ATOM 129 C GLY A 11 5.978 0.892 -2.908 1.00 0.00 C ATOM 130 O GLY A 11 6.320 -0.193 -3.380 1.00 0.00 O ATOM 0 H GLY A 11 5.502 3.984 -3.124 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.972 2.281 -4.523 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.532 2.080 -3.750 1.00 0.00 H new ATOM 134 N CYS A 12 5.194 0.976 -1.835 1.00 0.00 N ATOM 135 CA CYS A 12 4.713 -0.234 -1.187 1.00 0.00 C ATOM 136 C CYS A 12 3.623 -0.910 -2.005 1.00 0.00 C ATOM 137 O CYS A 12 2.945 -0.267 -2.807 1.00 0.00 O ATOM 138 CB CYS A 12 4.167 0.084 0.195 1.00 0.00 C ATOM 139 SG CYS A 12 3.951 -1.387 1.248 1.00 0.00 S ATOM 0 H CYS A 12 4.886 1.849 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 12 5.561 -0.913 -1.103 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.842 0.781 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.207 0.590 0.090 1.00 0.00 H new ATOM 144 N SER A 13 3.437 -2.204 -1.774 1.00 0.00 N ATOM 145 CA SER A 13 2.402 -2.964 -2.460 1.00 0.00 C ATOM 146 C SER A 13 1.008 -2.560 -1.960 1.00 0.00 C ATOM 147 O SER A 13 0.773 -2.470 -0.756 1.00 0.00 O ATOM 148 CB SER A 13 2.639 -4.463 -2.265 1.00 0.00 C ATOM 149 OG SER A 13 3.949 -4.826 -2.664 1.00 0.00 O ATOM 0 H SER A 13 3.992 -2.749 -1.114 1.00 0.00 H new ATOM 0 HA SER A 13 2.451 -2.740 -3.526 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.488 -4.725 -1.218 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.909 -5.029 -2.844 1.00 0.00 H new ATOM 0 HG SER A 13 4.077 -5.788 -2.529 1.00 0.00 H new ATOM 155 N GLY A 14 0.097 -2.312 -2.892 1.00 0.00 N ATOM 156 CA GLY A 14 -1.259 -1.914 -2.526 1.00 0.00 C ATOM 157 C GLY A 14 -1.951 -2.927 -1.647 1.00 0.00 C ATOM 158 O GLY A 14 -2.620 -2.568 -0.679 1.00 0.00 O ATOM 0 H GLY A 14 0.267 -2.378 -3.896 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.224 -0.955 -2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.846 -1.766 -3.432 1.00 0.00 H new ATOM 162 N ASP A 15 -1.847 -4.187 -2.024 1.00 0.00 N ATOM 163 CA ASP A 15 -2.533 -5.260 -1.303 1.00 0.00 C ATOM 164 C ASP A 15 -1.964 -5.411 0.098 1.00 0.00 C ATOM 165 O ASP A 15 -2.535 -6.104 0.940 1.00 0.00 O ATOM 166 CB ASP A 15 -2.416 -6.595 -2.048 1.00 0.00 C ATOM 167 CG ASP A 15 -3.654 -7.453 -1.891 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.762 -6.957 -2.186 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.518 -8.622 -1.474 1.00 0.00 O ATOM 0 H ASP A 15 -1.296 -4.500 -2.824 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.587 -4.989 -1.238 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.242 -6.403 -3.107 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.549 -7.141 -1.676 1.00 0.00 H new ATOM 174 N CYS A 16 -0.877 -4.704 0.365 1.00 0.00 N ATOM 175 CA CYS A 16 -0.293 -4.712 1.693 1.00 0.00 C ATOM 176 C CYS A 16 -1.072 -3.718 2.547 1.00 0.00 C ATOM 177 O CYS A 16 -0.966 -3.708 3.770 1.00 0.00 O ATOM 178 CB CYS A 16 1.190 -4.326 1.661 1.00 0.00 C ATOM 179 SG CYS A 16 2.299 -5.630 1.035 1.00 0.00 S ATOM 0 H CYS A 16 -0.386 -4.123 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.353 -5.718 2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.308 -3.438 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.503 -4.054 2.669 1.00 0.00 H new ATOM 184 N TYR A 17 -1.880 -2.896 1.867 1.00 0.00 N ATOM 185 CA TYR A 17 -2.708 -1.902 2.511 1.00 0.00 C ATOM 186 C TYR A 17 -3.955 -2.570 3.095 1.00 0.00 C ATOM 187 O TYR A 17 -4.463 -3.526 2.506 1.00 0.00 O ATOM 188 CB TYR A 17 -3.111 -0.850 1.476 1.00 0.00 C ATOM 189 CG TYR A 17 -3.585 0.425 2.108 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.680 1.409 2.449 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.918 0.616 2.423 1.00 0.00 C ATOM 192 CE1 TYR A 17 -3.075 2.550 3.090 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.338 1.764 3.056 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.409 2.732 3.397 1.00 0.00 C ATOM 195 OH TYR A 17 -4.815 3.877 4.047 1.00 0.00 O ATOM 0 H TYR A 17 -1.969 -2.912 0.851 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.156 -1.425 3.321 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.260 -0.637 0.829 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.901 -1.253 0.842 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.637 1.275 2.204 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.640 -0.146 2.169 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.349 3.304 3.355 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.384 1.908 3.285 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.785 3.848 4.186 1.00 0.00 H new ATOM 205 N PRO A 18 -4.492 -2.111 4.253 1.00 0.00 N ATOM 206 CA PRO A 18 -3.984 -0.987 5.049 1.00 0.00 C ATOM 207 C PRO A 18 -2.948 -1.413 6.080 1.00 0.00 C ATOM 208 O PRO A 18 -2.542 -0.617 6.926 1.00 0.00 O ATOM 209 CB PRO A 18 -5.229 -0.489 5.795 1.00 0.00 C ATOM 210 CG PRO A 18 -6.287 -1.537 5.626 1.00 0.00 C ATOM 211 CD PRO A 18 -5.675 -2.692 4.882 1.00 0.00 C ATOM 0 HA PRO A 18 -3.496 -0.249 4.413 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.009 -0.330 6.851 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.564 0.467 5.392 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.661 -1.863 6.597 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.138 -1.136 5.075 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.411 -3.507 5.556 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.362 -3.101 4.141 1.00 0.00 H new ATOM 219 N GLU A 19 -2.532 -2.668 6.024 1.00 0.00 N ATOM 220 CA GLU A 19 -1.560 -3.186 6.969 1.00 0.00 C ATOM 221 C GLU A 19 -0.214 -2.480 6.816 1.00 0.00 C ATOM 222 O GLU A 19 0.433 -2.117 7.799 1.00 0.00 O ATOM 223 CB GLU A 19 -1.421 -4.690 6.771 1.00 0.00 C ATOM 224 CG GLU A 19 -0.629 -5.363 7.869 1.00 0.00 C ATOM 225 CD GLU A 19 -0.491 -6.859 7.665 1.00 0.00 C ATOM 226 OE1 GLU A 19 -0.250 -7.283 6.515 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.627 -7.606 8.656 1.00 0.00 O ATOM 0 H GLU A 19 -2.853 -3.346 5.333 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.908 -2.992 7.984 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.414 -5.137 6.721 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.937 -4.881 5.813 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.364 -4.915 7.921 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.114 -5.175 8.827 1.00 0.00 H new ATOM 234 N CYS A 20 0.188 -2.296 5.566 1.00 0.00 N ATOM 235 CA CYS A 20 1.442 -1.643 5.214 1.00 0.00 C ATOM 236 C CYS A 20 2.661 -2.147 6.000 1.00 0.00 C ATOM 237 O CYS A 20 3.522 -1.349 6.372 1.00 0.00 O ATOM 238 CB CYS A 20 1.297 -0.131 5.406 1.00 0.00 C ATOM 239 SG CYS A 20 0.077 0.636 4.294 1.00 0.00 S ATOM 0 H CYS A 20 -0.354 -2.600 4.757 1.00 0.00 H new ATOM 0 HA CYS A 20 1.634 -1.894 4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.010 0.069 6.438 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.267 0.341 5.247 1.00 0.00 H new ATOM 244 N PRO A 21 2.793 -3.471 6.241 1.00 0.00 N ATOM 245 CA PRO A 21 3.962 -4.004 6.952 1.00 0.00 C ATOM 246 C PRO A 21 5.258 -3.634 6.221 1.00 0.00 C ATOM 247 O PRO A 21 5.250 -3.472 4.998 1.00 0.00 O ATOM 248 CB PRO A 21 3.764 -5.529 6.910 1.00 0.00 C ATOM 249 CG PRO A 21 2.318 -5.732 6.628 1.00 0.00 C ATOM 250 CD PRO A 21 1.859 -4.538 5.834 1.00 0.00 C ATOM 0 HA PRO A 21 4.043 -3.608 7.964 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.383 -5.984 6.137 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.048 -5.988 7.857 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.159 -6.653 6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.752 -5.821 7.555 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.908 -4.727 4.762 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.826 -4.276 6.064 1.00 0.00 H new ATOM 258 N PRO A 22 6.393 -3.488 6.936 1.00 0.00 N ATOM 259 CA PRO A 22 7.651 -3.130 6.284 1.00 0.00 C ATOM 260 C PRO A 22 8.074 -4.147 5.228 1.00 0.00 C ATOM 261 O PRO A 22 8.281 -3.802 4.064 1.00 0.00 O ATOM 262 CB PRO A 22 8.684 -3.052 7.415 1.00 0.00 C ATOM 263 CG PRO A 22 8.005 -3.502 8.673 1.00 0.00 C ATOM 264 CD PRO A 22 6.529 -3.648 8.398 1.00 0.00 C ATOM 0 HA PRO A 22 7.552 -2.187 5.746 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.543 -3.686 7.195 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.058 -2.034 7.524 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.423 -4.451 9.010 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.171 -2.779 9.472 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.161 -4.621 8.724 1.00 0.00 H new ATOM 0 HD3 PRO A 22 5.952 -2.894 8.933 1.00 0.00 H new ATOM 272 N GLY A 23 8.203 -5.392 5.643 1.00 0.00 N ATOM 273 CA GLY A 23 8.607 -6.452 4.740 1.00 0.00 C ATOM 274 C GLY A 23 7.622 -6.661 3.606 1.00 0.00 C ATOM 275 O GLY A 23 7.995 -7.094 2.516 1.00 0.00 O ATOM 0 H GLY A 23 8.033 -5.695 6.602 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.587 -6.217 4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.712 -7.381 5.300 1.00 0.00 H new ATOM 279 N CYS A 24 6.364 -6.336 3.865 1.00 0.00 N ATOM 280 CA CYS A 24 5.320 -6.470 2.866 1.00 0.00 C ATOM 281 C CYS A 24 5.566 -5.492 1.725 1.00 0.00 C ATOM 282 O CYS A 24 5.199 -5.746 0.577 1.00 0.00 O ATOM 283 CB CYS A 24 3.970 -6.205 3.513 1.00 0.00 C ATOM 284 SG CYS A 24 2.538 -6.883 2.611 1.00 0.00 S ATOM 0 H CYS A 24 6.043 -5.976 4.764 1.00 0.00 H new ATOM 0 HA CYS A 24 5.328 -7.482 2.460 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.978 -6.623 4.519 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.839 -5.128 3.617 1.00 0.00 H new ATOM 289 N CYS A 25 6.192 -4.370 2.060 1.00 0.00 N ATOM 290 CA CYS A 25 6.499 -3.339 1.083 1.00 0.00 C ATOM 291 C CYS A 25 7.661 -3.761 0.195 1.00 0.00 C ATOM 292 O CYS A 25 7.625 -3.585 -1.023 1.00 0.00 O ATOM 293 CB CYS A 25 6.859 -2.048 1.809 1.00 0.00 C ATOM 294 SG CYS A 25 5.446 -1.228 2.608 1.00 0.00 S ATOM 0 H CYS A 25 6.498 -4.153 3.009 1.00 0.00 H new ATOM 0 HA CYS A 25 5.622 -3.184 0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.613 -2.267 2.565 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.312 -1.357 1.097 1.00 0.00 H new