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 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 106:sc= 0.689 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 9 3.967 7.703 -1.529 1.00 0.00 N ATOM 103 CA PRO A 9 4.559 8.871 -0.880 1.00 0.00 C ATOM 104 C PRO A 9 4.737 8.686 0.624 1.00 0.00 C ATOM 105 O PRO A 9 4.396 7.647 1.188 1.00 0.00 O ATOM 106 CB PRO A 9 3.568 10.001 -1.193 1.00 0.00 C ATOM 107 CG PRO A 9 2.264 9.335 -1.440 1.00 0.00 C ATOM 108 CD PRO A 9 2.558 7.941 -1.924 1.00 0.00 C ATOM 0 HA PRO A 9 5.567 9.070 -1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.498 10.702 -0.361 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.888 10.572 -2.065 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.668 9.307 -0.528 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.686 9.885 -2.182 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.889 7.212 -1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.429 7.860 -3.003 1.00 0.00 H new ATOM 116 N SER A 10 5.234 9.734 1.257 1.00 0.00 N ATOM 117 CA SER A 10 5.428 9.762 2.699 1.00 0.00 C ATOM 118 C SER A 10 4.149 9.407 3.416 1.00 0.00 C ATOM 119 O SER A 10 4.140 8.629 4.369 1.00 0.00 O ATOM 120 CB SER A 10 5.887 11.139 3.144 1.00 0.00 C ATOM 121 OG SER A 10 7.193 11.428 2.671 1.00 0.00 O ATOM 0 H SER A 10 5.516 10.593 0.785 1.00 0.00 H new ATOM 0 HA SER A 10 6.193 9.027 2.950 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.190 11.893 2.777 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.872 11.195 4.232 1.00 0.00 H new ATOM 0 HG SER A 10 7.460 12.322 2.972 1.00 0.00 H new ATOM 127 N GLY A 11 3.072 9.998 2.942 1.00 0.00 N ATOM 128 CA GLY A 11 1.769 9.767 3.523 1.00 0.00 C ATOM 129 C GLY A 11 1.492 8.293 3.681 1.00 0.00 C ATOM 130 O GLY A 11 0.858 7.879 4.645 1.00 0.00 O ATOM 0 H GLY A 11 3.075 10.644 2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.710 10.256 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.002 10.218 2.893 1.00 0.00 H new ATOM 134 N CYS A 12 1.995 7.492 2.746 1.00 0.00 N ATOM 135 CA CYS A 12 1.814 6.053 2.817 1.00 0.00 C ATOM 136 C CYS A 12 2.680 5.473 3.911 1.00 0.00 C ATOM 137 O CYS A 12 2.292 4.517 4.572 1.00 0.00 O ATOM 138 CB CYS A 12 2.158 5.366 1.492 1.00 0.00 C ATOM 139 SG CYS A 12 0.773 5.173 0.315 1.00 0.00 S ATOM 0 H CYS A 12 2.527 7.816 1.938 1.00 0.00 H new ATOM 0 HA CYS A 12 0.761 5.872 3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.949 5.935 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.565 4.379 1.711 1.00 0.00 H new ATOM 144 N SER A 13 3.862 6.051 4.106 1.00 0.00 N ATOM 145 CA SER A 13 4.769 5.562 5.123 1.00 0.00 C ATOM 146 C SER A 13 4.151 5.796 6.475 1.00 0.00 C ATOM 147 O SER A 13 4.054 4.892 7.304 1.00 0.00 O ATOM 148 CB SER A 13 6.092 6.309 5.029 1.00 0.00 C ATOM 149 OG SER A 13 6.681 6.150 3.750 1.00 0.00 O ATOM 0 H SER A 13 4.206 6.851 3.575 1.00 0.00 H new ATOM 0 HA SER A 13 4.951 4.497 4.978 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.929 7.368 5.228 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.775 5.942 5.795 1.00 0.00 H new ATOM 0 HG SER A 13 7.528 6.641 3.717 1.00 0.00 H new ATOM 155 N GLY A 14 3.671 7.005 6.651 1.00 0.00 N ATOM 156 CA GLY A 14 2.983 7.337 7.877 1.00 0.00 C ATOM 157 C GLY A 14 1.536 6.893 7.860 1.00 0.00 C ATOM 158 O GLY A 14 1.178 5.907 8.504 1.00 0.00 O ATOM 0 H GLY A 14 3.742 7.764 5.973 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.495 6.868 8.717 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.029 8.414 8.037 1.00 0.00 H new ATOM 162 N ASP A 15 0.703 7.604 7.107 1.00 0.00 N ATOM 163 CA ASP A 15 -0.698 7.235 7.014 1.00 0.00 C ATOM 164 C ASP A 15 -0.891 6.159 5.966 1.00 0.00 C ATOM 165 O ASP A 15 -0.910 6.421 4.764 1.00 0.00 O ATOM 166 CB ASP A 15 -1.570 8.434 6.696 1.00 0.00 C ATOM 167 CG ASP A 15 -1.368 9.577 7.674 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.449 9.332 8.896 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.128 10.713 7.217 1.00 0.00 O ATOM 0 H ASP A 15 0.970 8.424 6.563 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.003 6.847 7.986 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.350 8.781 5.686 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.617 8.131 6.708 1.00 0.00 H new ATOM 174 N CYS A 16 -1.068 4.954 6.442 1.00 0.00 N ATOM 175 CA CYS A 16 -1.297 3.812 5.575 1.00 0.00 C ATOM 176 C CYS A 16 -2.729 3.778 5.059 1.00 0.00 C ATOM 177 O CYS A 16 -3.546 3.011 5.570 1.00 0.00 O ATOM 178 CB CYS A 16 -0.944 2.502 6.281 1.00 0.00 C ATOM 179 SG CYS A 16 -0.782 1.079 5.148 1.00 0.00 S ATOM 0 H CYS A 16 -1.059 4.730 7.437 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.637 3.922 4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.007 2.632 6.823 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.712 2.280 7.022 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.480 0.014 5.829 1.00 0.00 H new ATOM 184 N TYR A 17 -3.044 4.575 4.044 1.00 0.00 N ATOM 185 CA TYR A 17 -4.386 4.552 3.508 1.00 0.00 C ATOM 186 C TYR A 17 -4.586 3.262 2.724 1.00 0.00 C ATOM 187 O TYR A 17 -3.619 2.606 2.337 1.00 0.00 O ATOM 188 CB TYR A 17 -4.699 5.783 2.657 1.00 0.00 C ATOM 189 CG TYR A 17 -3.588 6.255 1.755 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.630 7.163 2.185 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.528 5.809 0.452 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.638 7.604 1.331 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.548 6.243 -0.413 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.602 7.142 0.030 1.00 0.00 C ATOM 195 OH TYR A 17 -0.619 7.581 -0.830 1.00 0.00 O ATOM 0 H TYR A 17 -2.403 5.226 3.591 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.090 4.583 4.340 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.572 5.564 2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.974 6.601 3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.661 7.529 3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.266 5.103 0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.895 8.306 1.679 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.521 5.882 -1.430 1.00 0.00 H new ATOM 0 HH TYR A 17 0.038 6.867 -0.967 1.00 0.00 H new ATOM 205 N PRO A 18 -5.840 2.850 2.526 1.00 0.00 N ATOM 206 CA PRO A 18 -6.160 1.597 1.841 1.00 0.00 C ATOM 207 C PRO A 18 -5.511 1.429 0.476 1.00 0.00 C ATOM 208 O PRO A 18 -5.062 0.332 0.141 1.00 0.00 O ATOM 209 CB PRO A 18 -7.685 1.635 1.726 1.00 0.00 C ATOM 210 CG PRO A 18 -8.120 2.499 2.859 1.00 0.00 C ATOM 211 CD PRO A 18 -7.048 3.544 3.005 1.00 0.00 C ATOM 0 HA PRO A 18 -5.771 0.745 2.399 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.001 2.047 0.768 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.114 0.636 1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.088 2.956 2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.229 1.919 3.775 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.266 4.431 2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.942 3.871 4.039 1.00 0.00 H new ATOM 219 N GLU A 19 -5.483 2.477 -0.332 1.00 0.00 N ATOM 220 CA GLU A 19 -4.906 2.347 -1.665 1.00 0.00 C ATOM 221 C GLU A 19 -3.384 2.269 -1.632 1.00 0.00 C ATOM 222 O GLU A 19 -2.758 2.069 -2.674 1.00 0.00 O ATOM 223 CB GLU A 19 -5.358 3.481 -2.591 1.00 0.00 C ATOM 224 CG GLU A 19 -6.769 3.300 -3.120 1.00 0.00 C ATOM 225 CD GLU A 19 -6.936 2.012 -3.903 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.658 2.018 -5.120 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.344 0.998 -3.298 1.00 0.00 O ATOM 0 H GLU A 19 -5.841 3.403 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.279 1.405 -2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.298 4.426 -2.052 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.668 3.550 -3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.470 3.307 -2.285 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.025 4.145 -3.759 1.00 0.00 H new ATOM 234 N CYS A 20 -2.774 2.402 -0.453 1.00 0.00 N ATOM 235 CA CYS A 20 -1.319 2.310 -0.382 1.00 0.00 C ATOM 236 C CYS A 20 -0.880 0.878 -0.721 1.00 0.00 C ATOM 237 O CYS A 20 -1.309 -0.063 -0.053 1.00 0.00 O ATOM 238 CB CYS A 20 -0.829 2.660 1.033 1.00 0.00 C ATOM 239 SG CYS A 20 -0.768 4.444 1.426 1.00 0.00 S ATOM 0 H CYS A 20 -3.246 2.568 0.436 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.889 3.013 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.480 2.169 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.169 2.242 1.167 1.00 0.00 H new ATOM 244 N PRO A 21 -0.019 0.665 -1.744 1.00 0.00 N ATOM 245 CA PRO A 21 0.442 -0.684 -2.102 1.00 0.00 C ATOM 246 C PRO A 21 0.854 -1.518 -0.887 1.00 0.00 C ATOM 247 O PRO A 21 1.077 -0.987 0.202 1.00 0.00 O ATOM 248 CB PRO A 21 1.653 -0.408 -2.985 1.00 0.00 C ATOM 249 CG PRO A 21 1.327 0.874 -3.656 1.00 0.00 C ATOM 250 CD PRO A 21 0.550 1.689 -2.650 1.00 0.00 C ATOM 0 HA PRO A 21 -0.345 -1.265 -2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.566 -0.328 -2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.809 -1.208 -3.709 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.234 1.395 -3.962 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.738 0.703 -4.557 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.194 2.386 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.231 2.280 -3.129 1.00 0.00 H new ATOM 258 N PRO A 22 0.969 -2.847 -1.066 1.00 0.00 N ATOM 259 CA PRO A 22 1.356 -3.762 0.007 1.00 0.00 C ATOM 260 C PRO A 22 2.802 -3.576 0.432 1.00 0.00 C ATOM 261 O PRO A 22 3.692 -3.361 -0.391 1.00 0.00 O ATOM 262 CB PRO A 22 1.161 -5.144 -0.609 1.00 0.00 C ATOM 263 CG PRO A 22 1.329 -4.917 -2.064 1.00 0.00 C ATOM 264 CD PRO A 22 0.735 -3.563 -2.326 1.00 0.00 C ATOM 0 HA PRO A 22 0.767 -3.596 0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.893 -5.857 -0.229 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.175 -5.547 -0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.381 -4.946 -2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.821 -5.688 -2.643 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.219 -3.067 -3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.327 -3.628 -2.562 1.00 0.00 H new ATOM 272 N GLY A 23 3.014 -3.656 1.729 1.00 0.00 N ATOM 273 CA GLY A 23 4.348 -3.492 2.289 1.00 0.00 C ATOM 274 C GLY A 23 4.952 -2.135 1.968 1.00 0.00 C ATOM 275 O GLY A 23 6.150 -1.923 2.149 1.00 0.00 O ATOM 0 H GLY A 23 2.283 -3.833 2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.302 -3.619 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.999 -4.276 1.903 1.00 0.00 H new