USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 78 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= 0.0224 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 101:sc= 0.629 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 3.949 7.665 -1.562 1.00 0.00 N ATOM 103 CA PRO A 9 4.529 8.840 -0.912 1.00 0.00 C ATOM 104 C PRO A 9 4.713 8.664 0.594 1.00 0.00 C ATOM 105 O PRO A 9 4.380 7.627 1.167 1.00 0.00 O ATOM 106 CB PRO A 9 3.525 9.958 -1.226 1.00 0.00 C ATOM 107 CG PRO A 9 2.228 9.277 -1.464 1.00 0.00 C ATOM 108 CD PRO A 9 2.537 7.888 -1.954 1.00 0.00 C ATOM 0 HA PRO A 9 5.535 9.046 -1.277 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.451 10.662 -0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.835 10.528 -2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.640 9.239 -0.547 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.637 9.822 -2.200 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.877 7.150 -1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.407 7.809 -3.033 1.00 0.00 H new ATOM 116 N SER A 10 5.206 9.722 1.216 1.00 0.00 N ATOM 117 CA SER A 10 5.405 9.767 2.657 1.00 0.00 C ATOM 118 C SER A 10 4.136 9.421 3.387 1.00 0.00 C ATOM 119 O SER A 10 4.135 8.649 4.346 1.00 0.00 O ATOM 120 CB SER A 10 5.869 11.147 3.087 1.00 0.00 C ATOM 121 OG SER A 10 7.139 11.458 2.538 1.00 0.00 O ATOM 0 H SER A 10 5.481 10.578 0.734 1.00 0.00 H new ATOM 0 HA SER A 10 6.170 9.032 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.141 11.893 2.770 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.919 11.193 4.175 1.00 0.00 H new ATOM 0 HG SER A 10 7.412 12.353 2.830 1.00 0.00 H new ATOM 127 N GLY A 11 3.055 10.010 2.922 1.00 0.00 N ATOM 128 CA GLY A 11 1.760 9.782 3.522 1.00 0.00 C ATOM 129 C GLY A 11 1.504 8.310 3.715 1.00 0.00 C ATOM 130 O GLY A 11 0.889 7.905 4.696 1.00 0.00 O ATOM 0 H GLY A 11 3.048 10.651 2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.706 10.293 4.483 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.982 10.210 2.890 1.00 0.00 H new ATOM 134 N CYS A 12 2.002 7.503 2.783 1.00 0.00 N ATOM 135 CA CYS A 12 1.841 6.064 2.871 1.00 0.00 C ATOM 136 C CYS A 12 2.728 5.489 3.962 1.00 0.00 C ATOM 137 O CYS A 12 2.344 4.535 4.632 1.00 0.00 O ATOM 138 CB CYS A 12 2.162 5.377 1.539 1.00 0.00 C ATOM 139 SG CYS A 12 0.760 5.206 0.376 1.00 0.00 S ATOM 0 H CYS A 12 2.517 7.824 1.963 1.00 0.00 H new ATOM 0 HA CYS A 12 0.796 5.873 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.955 5.938 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.558 4.384 1.750 1.00 0.00 H new ATOM 144 N SER A 13 3.916 6.064 4.154 1.00 0.00 N ATOM 145 CA SER A 13 4.819 5.566 5.181 1.00 0.00 C ATOM 146 C SER A 13 4.189 5.823 6.527 1.00 0.00 C ATOM 147 O SER A 13 4.116 4.939 7.380 1.00 0.00 O ATOM 148 CB SER A 13 6.187 6.248 5.095 1.00 0.00 C ATOM 149 OG SER A 13 6.477 6.675 3.772 1.00 0.00 O ATOM 0 H SER A 13 4.267 6.860 3.621 1.00 0.00 H new ATOM 0 HA SER A 13 4.980 4.498 5.035 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.209 7.105 5.768 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.960 5.558 5.433 1.00 0.00 H new ATOM 0 HG SER A 13 7.356 7.107 3.753 1.00 0.00 H new ATOM 155 N GLY A 14 3.674 7.025 6.676 1.00 0.00 N ATOM 156 CA GLY A 14 2.975 7.362 7.899 1.00 0.00 C ATOM 157 C GLY A 14 1.531 6.894 7.888 1.00 0.00 C ATOM 158 O GLY A 14 1.193 5.900 8.531 1.00 0.00 O ATOM 0 H GLY A 14 3.723 7.771 5.982 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.493 6.913 8.746 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.003 8.442 8.045 1.00 0.00 H new ATOM 162 N ASP A 15 0.682 7.595 7.146 1.00 0.00 N ATOM 163 CA ASP A 15 -0.717 7.211 7.057 1.00 0.00 C ATOM 164 C ASP A 15 -0.907 6.138 6.004 1.00 0.00 C ATOM 165 O ASP A 15 -0.927 6.407 4.804 1.00 0.00 O ATOM 166 CB ASP A 15 -1.609 8.400 6.755 1.00 0.00 C ATOM 167 CG ASP A 15 -1.470 9.507 7.783 1.00 0.00 C ATOM 168 OD1 ASP A 15 -2.162 9.443 8.821 1.00 0.00 O ATOM 169 OD2 ASP A 15 -0.670 10.436 7.549 1.00 0.00 O ATOM 0 H ASP A 15 0.935 8.421 6.605 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.008 6.814 8.030 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.364 8.792 5.768 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.647 8.071 6.718 1.00 0.00 H new ATOM 174 N CYS A 16 -1.079 4.930 6.475 1.00 0.00 N ATOM 175 CA CYS A 16 -1.308 3.789 5.605 1.00 0.00 C ATOM 176 C CYS A 16 -2.738 3.752 5.086 1.00 0.00 C ATOM 177 O CYS A 16 -3.552 2.970 5.580 1.00 0.00 O ATOM 178 CB CYS A 16 -0.950 2.476 6.305 1.00 0.00 C ATOM 179 SG CYS A 16 -0.800 1.056 5.168 1.00 0.00 S ATOM 0 H CYS A 16 -1.066 4.702 7.469 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.649 3.906 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.008 2.604 6.839 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.712 2.253 7.052 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.493 -0.011 5.844 1.00 0.00 H new ATOM 184 N TYR A 17 -3.056 4.564 4.080 1.00 0.00 N ATOM 185 CA TYR A 17 -4.396 4.542 3.537 1.00 0.00 C ATOM 186 C TYR A 17 -4.585 3.266 2.729 1.00 0.00 C ATOM 187 O TYR A 17 -3.613 2.617 2.342 1.00 0.00 O ATOM 188 CB TYR A 17 -4.710 5.787 2.704 1.00 0.00 C ATOM 189 CG TYR A 17 -3.599 6.276 1.811 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.659 7.199 2.251 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.521 5.834 0.507 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.666 7.657 1.407 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.540 6.285 -0.347 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.612 7.198 0.107 1.00 0.00 C ATOM 195 OH TYR A 17 -0.631 7.656 -0.742 1.00 0.00 O ATOM 0 H TYR A 17 -2.417 5.226 3.639 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.104 4.553 4.366 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.582 5.576 2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.988 6.594 3.382 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.705 7.563 3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.246 5.118 0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.937 8.370 1.762 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.498 5.926 -1.365 1.00 0.00 H new ATOM 0 HH TYR A 17 0.084 6.989 -0.805 1.00 0.00 H new ATOM 205 N PRO A 18 -5.837 2.857 2.513 1.00 0.00 N ATOM 206 CA PRO A 18 -6.151 1.616 1.804 1.00 0.00 C ATOM 207 C PRO A 18 -5.485 1.463 0.447 1.00 0.00 C ATOM 208 O PRO A 18 -5.033 0.370 0.105 1.00 0.00 O ATOM 209 CB PRO A 18 -7.672 1.665 1.664 1.00 0.00 C ATOM 210 CG PRO A 18 -8.117 2.495 2.818 1.00 0.00 C ATOM 211 CD PRO A 18 -7.052 3.541 2.991 1.00 0.00 C ATOM 0 HA PRO A 18 -5.773 0.756 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.971 2.110 0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.108 0.667 1.700 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.088 2.951 2.623 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.224 1.891 3.719 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.267 4.437 2.408 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.957 3.853 4.031 1.00 0.00 H new ATOM 219 N GLU A 19 -5.451 2.519 -0.349 1.00 0.00 N ATOM 220 CA GLU A 19 -4.863 2.400 -1.678 1.00 0.00 C ATOM 221 C GLU A 19 -3.343 2.313 -1.635 1.00 0.00 C ATOM 222 O GLU A 19 -2.713 2.119 -2.675 1.00 0.00 O ATOM 223 CB GLU A 19 -5.307 3.543 -2.598 1.00 0.00 C ATOM 224 CG GLU A 19 -6.717 3.367 -3.136 1.00 0.00 C ATOM 225 CD GLU A 19 -6.919 2.026 -3.813 1.00 0.00 C ATOM 226 OE1 GLU A 19 -7.182 1.035 -3.100 1.00 0.00 O ATOM 227 OE2 GLU A 19 -6.811 1.965 -5.056 1.00 0.00 O ATOM 0 H GLU A 19 -5.811 3.443 -0.111 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.234 1.462 -2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.249 4.484 -2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.613 3.617 -3.435 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.430 3.468 -2.317 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.933 4.165 -3.847 1.00 0.00 H new ATOM 234 N CYS A 20 -2.741 2.424 -0.450 1.00 0.00 N ATOM 235 CA CYS A 20 -1.290 2.314 -0.370 1.00 0.00 C ATOM 236 C CYS A 20 -0.870 0.876 -0.722 1.00 0.00 C ATOM 237 O CYS A 20 -1.316 -0.064 -0.064 1.00 0.00 O ATOM 238 CB CYS A 20 -0.802 2.648 1.050 1.00 0.00 C ATOM 239 SG CYS A 20 -0.766 4.429 1.475 1.00 0.00 S ATOM 0 H CYS A 20 -3.218 2.584 0.437 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.845 3.019 -1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.444 2.135 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.202 2.243 1.175 1.00 0.00 H new ATOM 244 N PRO A 21 -0.006 0.658 -1.741 1.00 0.00 N ATOM 245 CA PRO A 21 0.438 -0.697 -2.107 1.00 0.00 C ATOM 246 C PRO A 21 0.862 -1.533 -0.895 1.00 0.00 C ATOM 247 O PRO A 21 1.098 -0.998 0.189 1.00 0.00 O ATOM 248 CB PRO A 21 1.637 -0.437 -3.013 1.00 0.00 C ATOM 249 CG PRO A 21 1.328 0.863 -3.661 1.00 0.00 C ATOM 250 CD PRO A 21 0.586 1.680 -2.632 1.00 0.00 C ATOM 0 HA PRO A 21 -0.362 -1.270 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.564 -0.387 -2.442 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.759 -1.231 -3.750 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.241 1.368 -3.975 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.721 0.718 -4.555 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.256 2.346 -2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.180 2.304 -3.092 1.00 0.00 H new ATOM 258 N PRO A 22 0.965 -2.865 -1.067 1.00 0.00 N ATOM 259 CA PRO A 22 1.358 -3.775 0.009 1.00 0.00 C ATOM 260 C PRO A 22 2.805 -3.586 0.432 1.00 0.00 C ATOM 261 O PRO A 22 3.695 -3.375 -0.392 1.00 0.00 O ATOM 262 CB PRO A 22 1.163 -5.161 -0.600 1.00 0.00 C ATOM 263 CG PRO A 22 1.310 -4.938 -2.059 1.00 0.00 C ATOM 264 CD PRO A 22 0.706 -3.588 -2.317 1.00 0.00 C ATOM 0 HA PRO A 22 0.772 -3.605 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.905 -5.868 -0.228 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.182 -5.570 -0.356 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.358 -4.963 -2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.798 -5.713 -2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.170 -3.095 -3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.361 -3.657 -2.529 1.00 0.00 H new ATOM 272 N GLY A 23 3.016 -3.659 1.731 1.00 0.00 N ATOM 273 CA GLY A 23 4.351 -3.490 2.292 1.00 0.00 C ATOM 274 C GLY A 23 4.954 -2.136 1.961 1.00 0.00 C ATOM 275 O GLY A 23 6.152 -1.918 2.143 1.00 0.00 O ATOM 0 H GLY A 23 2.285 -3.834 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.304 -3.608 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.003 -4.277 1.913 1.00 0.00 H new