USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 9 THR OG1 : rot 180:sc= -0.589! USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 170:sc= -0.0818 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 68:sc= 0.705 USER MOD ----------------------------------------------------------------- ATOM 76 N CYS A 7 3.705 6.295 -3.681 1.00 0.00 N ATOM 77 CA CYS A 7 3.071 4.956 -3.851 1.00 0.00 C ATOM 78 C CYS A 7 2.066 4.989 -5.005 1.00 0.00 C ATOM 79 O CYS A 7 1.874 6.005 -5.643 1.00 0.00 O ATOM 80 CB CYS A 7 2.357 4.691 -2.525 1.00 0.00 C ATOM 81 SG CYS A 7 3.584 4.445 -1.218 1.00 0.00 S ATOM 0 HA CYS A 7 3.798 4.179 -4.088 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.707 5.530 -2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.721 3.810 -2.612 1.00 0.00 H new ATOM 86 N ALA A 8 1.422 3.886 -5.279 1.00 0.00 N ATOM 87 CA ALA A 8 0.431 3.863 -6.394 1.00 0.00 C ATOM 88 C ALA A 8 -0.913 4.429 -5.920 1.00 0.00 C ATOM 89 O ALA A 8 -1.028 4.949 -4.828 1.00 0.00 O ATOM 90 CB ALA A 8 0.290 2.392 -6.779 1.00 0.00 C ATOM 0 H ALA A 8 1.538 3.003 -4.781 1.00 0.00 H new ATOM 0 HA ALA A 8 0.751 4.472 -7.240 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.425 2.297 -7.596 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.258 2.005 -7.097 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.063 1.823 -5.919 1.00 0.00 H new ATOM 96 N THR A 9 -1.924 4.336 -6.739 1.00 0.00 N ATOM 97 CA THR A 9 -3.264 4.875 -6.352 1.00 0.00 C ATOM 98 C THR A 9 -3.597 4.535 -4.891 1.00 0.00 C ATOM 99 O THR A 9 -3.173 5.215 -3.977 1.00 0.00 O ATOM 100 CB THR A 9 -4.262 4.210 -7.309 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.561 4.250 -6.734 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.862 2.752 -7.561 1.00 0.00 C ATOM 0 H THR A 9 -1.882 3.909 -7.664 1.00 0.00 H new ATOM 0 HA THR A 9 -3.295 5.962 -6.425 1.00 0.00 H new ATOM 0 HB THR A 9 -4.259 4.747 -8.257 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.202 3.828 -7.343 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.578 2.291 -8.242 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.867 2.719 -8.004 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.857 2.208 -6.617 1.00 0.00 H new ATOM 110 N GLY A 10 -4.366 3.503 -4.659 1.00 0.00 N ATOM 111 CA GLY A 10 -4.730 3.147 -3.257 1.00 0.00 C ATOM 112 C GLY A 10 -3.659 2.238 -2.653 1.00 0.00 C ATOM 113 O GLY A 10 -3.954 1.180 -2.138 1.00 0.00 O ATOM 0 H GLY A 10 -4.756 2.894 -5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.831 4.052 -2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.697 2.644 -3.240 1.00 0.00 H new ATOM 117 N PHE A 11 -2.421 2.647 -2.708 1.00 0.00 N ATOM 118 CA PHE A 11 -1.324 1.839 -2.151 1.00 0.00 C ATOM 119 C PHE A 11 -0.970 2.366 -0.755 1.00 0.00 C ATOM 120 O PHE A 11 -0.569 3.502 -0.599 1.00 0.00 O ATOM 121 CB PHE A 11 -0.193 2.123 -3.126 1.00 0.00 C ATOM 122 CG PHE A 11 -0.010 0.991 -4.121 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.067 0.606 -4.960 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.232 0.355 -4.239 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.874 -0.409 -5.909 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.419 -0.662 -5.180 1.00 0.00 C ATOM 127 CZ PHE A 11 0.367 -1.042 -6.017 1.00 0.00 C ATOM 0 H PHE A 11 -2.128 3.529 -3.127 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.550 0.778 -2.043 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.399 3.049 -3.663 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.734 2.275 -2.573 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.028 1.091 -4.875 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.050 0.652 -3.599 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.686 -0.702 -6.558 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.377 -1.154 -5.260 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.513 -1.824 -6.747 1.00 0.00 H new ATOM 137 N MET A 12 -1.117 1.563 0.260 1.00 0.00 N ATOM 138 CA MET A 12 -0.790 2.038 1.635 1.00 0.00 C ATOM 139 C MET A 12 0.602 1.553 2.042 1.00 0.00 C ATOM 140 O MET A 12 0.861 0.368 2.121 1.00 0.00 O ATOM 141 CB MET A 12 -1.864 1.421 2.534 1.00 0.00 C ATOM 142 CG MET A 12 -1.803 2.067 3.920 1.00 0.00 C ATOM 143 SD MET A 12 -3.298 1.644 4.850 1.00 0.00 S ATOM 144 CE MET A 12 -3.417 3.175 5.808 1.00 0.00 C ATOM 0 H MET A 12 -1.449 0.600 0.199 1.00 0.00 H new ATOM 0 HA MET A 12 -0.779 3.126 1.707 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.850 1.570 2.095 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.711 0.345 2.616 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.919 1.721 4.455 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.715 3.149 3.825 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.288 3.128 6.462 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.517 3.298 6.410 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.518 4.022 5.129 1.00 0.00 H new ATOM 154 N ARG A 13 1.502 2.463 2.296 1.00 0.00 N ATOM 155 CA ARG A 13 2.880 2.061 2.694 1.00 0.00 C ATOM 156 C ARG A 13 2.827 0.920 3.712 1.00 0.00 C ATOM 157 O ARG A 13 2.155 1.007 4.721 1.00 0.00 O ATOM 158 CB ARG A 13 3.489 3.314 3.322 1.00 0.00 C ATOM 159 CG ARG A 13 4.995 3.124 3.482 1.00 0.00 C ATOM 160 CD ARG A 13 5.707 3.728 2.273 1.00 0.00 C ATOM 161 NE ARG A 13 5.684 5.199 2.509 1.00 0.00 N ATOM 162 CZ ARG A 13 6.186 5.692 3.608 1.00 0.00 C ATOM 163 NH1 ARG A 13 7.433 5.460 3.918 1.00 0.00 N ATOM 164 NH2 ARG A 13 5.442 6.417 4.397 1.00 0.00 N ATOM 0 H ARG A 13 1.342 3.469 2.245 1.00 0.00 H new ATOM 0 HA ARG A 13 3.466 1.701 1.848 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.286 4.183 2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.031 3.507 4.292 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.339 3.603 4.399 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.233 2.064 3.568 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.729 3.357 2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.198 3.469 1.345 1.00 0.00 H new ATOM 0 HE ARG A 13 5.276 5.821 1.811 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.015 4.893 3.301 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.825 5.845 4.777 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.468 6.598 4.155 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.834 6.802 5.256 1.00 0.00 H new ATOM 178 N THR A 14 3.535 -0.147 3.460 1.00 0.00 N ATOM 179 CA THR A 14 3.525 -1.288 4.420 1.00 0.00 C ATOM 180 C THR A 14 4.670 -1.136 5.423 1.00 0.00 C ATOM 181 O THR A 14 5.729 -0.636 5.097 1.00 0.00 O ATOM 182 CB THR A 14 3.726 -2.535 3.558 1.00 0.00 C ATOM 183 OG1 THR A 14 5.054 -2.551 3.053 1.00 0.00 O ATOM 184 CG2 THR A 14 2.735 -2.518 2.395 1.00 0.00 C ATOM 0 H THR A 14 4.118 -0.278 2.634 1.00 0.00 H new ATOM 0 HA THR A 14 2.601 -1.339 4.995 1.00 0.00 H new ATOM 0 HB THR A 14 3.557 -3.426 4.162 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.236 -3.420 2.638 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.879 -3.407 1.781 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.717 -2.507 2.785 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.901 -1.628 1.788 1.00 0.00 H new ATOM 192 N ALA A 15 4.464 -1.560 6.641 1.00 0.00 N ATOM 193 CA ALA A 15 5.539 -1.436 7.669 1.00 0.00 C ATOM 194 C ALA A 15 6.891 -1.841 7.077 1.00 0.00 C ATOM 195 O ALA A 15 7.932 -1.392 7.519 1.00 0.00 O ATOM 196 CB ALA A 15 5.134 -2.397 8.786 1.00 0.00 C ATOM 0 H ALA A 15 3.598 -1.987 6.969 1.00 0.00 H new ATOM 0 HA ALA A 15 5.646 -0.413 8.030 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.877 -2.363 9.582 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.162 -2.104 9.184 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.073 -3.411 8.390 1.00 0.00 H new ATOM 202 N ASP A 16 6.888 -2.683 6.081 1.00 0.00 N ATOM 203 CA ASP A 16 8.177 -3.110 5.466 1.00 0.00 C ATOM 204 C ASP A 16 8.804 -1.943 4.700 1.00 0.00 C ATOM 205 O ASP A 16 9.936 -2.008 4.264 1.00 0.00 O ATOM 206 CB ASP A 16 7.806 -4.243 4.510 1.00 0.00 C ATOM 207 CG ASP A 16 8.031 -5.589 5.201 1.00 0.00 C ATOM 208 OD1 ASP A 16 7.581 -5.738 6.324 1.00 0.00 O ATOM 209 OD2 ASP A 16 8.650 -6.448 4.595 1.00 0.00 O ATOM 0 H ASP A 16 6.051 -3.093 5.667 1.00 0.00 H new ATOM 0 HA ASP A 16 8.905 -3.431 6.211 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.764 -4.149 4.205 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.410 -4.182 3.605 1.00 0.00 H new ATOM 214 N GLY A 17 8.074 -0.875 4.534 1.00 0.00 N ATOM 215 CA GLY A 17 8.623 0.298 3.799 1.00 0.00 C ATOM 216 C GLY A 17 8.315 0.157 2.308 1.00 0.00 C ATOM 217 O GLY A 17 9.154 0.414 1.467 1.00 0.00 O ATOM 0 H GLY A 17 7.120 -0.764 4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.187 1.219 4.186 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.700 0.366 3.954 1.00 0.00 H new ATOM 221 N ARG A 18 7.121 -0.248 1.971 1.00 0.00 N ATOM 222 CA ARG A 18 6.772 -0.400 0.529 1.00 0.00 C ATOM 223 C ARG A 18 5.330 0.040 0.271 1.00 0.00 C ATOM 224 O ARG A 18 4.513 0.094 1.167 1.00 0.00 O ATOM 225 CB ARG A 18 6.932 -1.889 0.229 1.00 0.00 C ATOM 226 CG ARG A 18 8.419 -2.240 0.147 1.00 0.00 C ATOM 227 CD ARG A 18 8.598 -3.748 0.331 1.00 0.00 C ATOM 228 NE ARG A 18 9.067 -4.243 -0.993 1.00 0.00 N ATOM 229 CZ ARG A 18 8.269 -4.951 -1.746 1.00 0.00 C ATOM 230 NH1 ARG A 18 6.997 -4.668 -1.794 1.00 0.00 N ATOM 231 NH2 ARG A 18 8.746 -5.940 -2.452 1.00 0.00 N ATOM 0 H ARG A 18 6.375 -0.479 2.627 1.00 0.00 H new ATOM 0 HA ARG A 18 7.409 0.217 -0.105 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.451 -2.481 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.437 -2.136 -0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.824 -1.930 -0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.974 -1.701 0.915 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.324 -3.967 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.662 -4.224 0.622 1.00 0.00 H new ATOM 0 HE ARG A 18 10.012 -4.029 -1.312 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.626 -3.894 -1.243 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.373 -5.221 -2.382 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.741 -6.159 -2.415 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.123 -6.493 -3.040 1.00 0.00 H new ATOM 245 N CYS A 19 5.016 0.348 -0.958 1.00 0.00 N ATOM 246 CA CYS A 19 3.638 0.781 -1.304 1.00 0.00 C ATOM 247 C CYS A 19 2.795 -0.432 -1.704 1.00 0.00 C ATOM 248 O CYS A 19 3.118 -1.141 -2.636 1.00 0.00 O ATOM 249 CB CYS A 19 3.837 1.714 -2.494 1.00 0.00 C ATOM 250 SG CYS A 19 4.880 3.108 -1.998 1.00 0.00 S ATOM 0 H CYS A 19 5.665 0.317 -1.744 1.00 0.00 H new ATOM 0 HA CYS A 19 3.119 1.264 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.301 1.174 -3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.873 2.076 -2.851 1.00 0.00 H new ATOM 255 N LYS A 20 1.716 -0.675 -1.014 1.00 0.00 N ATOM 256 CA LYS A 20 0.858 -1.841 -1.368 1.00 0.00 C ATOM 257 C LYS A 20 -0.603 -1.400 -1.489 1.00 0.00 C ATOM 258 O LYS A 20 -1.108 -0.694 -0.643 1.00 0.00 O ATOM 259 CB LYS A 20 1.029 -2.831 -0.215 1.00 0.00 C ATOM 260 CG LYS A 20 0.696 -4.242 -0.703 1.00 0.00 C ATOM 261 CD LYS A 20 1.361 -5.270 0.215 1.00 0.00 C ATOM 262 CE LYS A 20 0.295 -5.954 1.075 1.00 0.00 C ATOM 263 NZ LYS A 20 0.801 -5.842 2.472 1.00 0.00 N ATOM 0 H LYS A 20 1.391 -0.119 -0.223 1.00 0.00 H new ATOM 0 HA LYS A 20 1.137 -2.284 -2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.052 -2.796 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.376 -2.557 0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.384 -4.390 -0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.043 -4.375 -1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.895 -6.012 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.098 -4.781 0.852 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.674 -5.467 0.965 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.162 -6.996 0.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.124 -6.289 3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.721 -6.321 2.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.911 -4.839 2.722 1.00 0.00 H new ATOM 277 N PRO A 21 -1.235 -1.834 -2.543 1.00 0.00 N ATOM 278 CA PRO A 21 -2.649 -1.477 -2.780 1.00 0.00 C ATOM 279 C PRO A 21 -3.585 -2.233 -1.842 1.00 0.00 C ATOM 280 O PRO A 21 -3.411 -3.404 -1.567 1.00 0.00 O ATOM 281 CB PRO A 21 -2.882 -1.830 -4.242 1.00 0.00 C ATOM 282 CG PRO A 21 -1.825 -2.833 -4.590 1.00 0.00 C ATOM 283 CD PRO A 21 -0.698 -2.700 -3.593 1.00 0.00 C ATOM 0 HA PRO A 21 -2.856 -0.426 -2.579 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.879 -2.244 -4.391 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.807 -0.946 -4.875 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.236 -3.842 -4.566 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.458 -2.663 -5.602 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.405 -3.671 -3.194 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.188 -2.263 -4.053 1.00 0.00 H new ATOM 291 N THR A 22 -4.569 -1.544 -1.338 1.00 0.00 N ATOM 292 CA THR A 22 -5.535 -2.166 -0.392 1.00 0.00 C ATOM 293 C THR A 22 -6.628 -2.919 -1.158 1.00 0.00 C ATOM 294 O THR A 22 -7.792 -2.854 -0.817 1.00 0.00 O ATOM 295 CB THR A 22 -6.136 -0.982 0.376 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.147 -0.374 -0.417 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.043 0.051 0.684 1.00 0.00 C ATOM 0 H THR A 22 -4.747 -0.561 -1.545 1.00 0.00 H new ATOM 0 HA THR A 22 -5.061 -2.892 0.268 1.00 0.00 H new ATOM 0 HB THR A 22 -6.564 -1.341 1.312 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.907 -0.986 -0.503 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.477 0.889 1.229 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.265 -0.412 1.290 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.610 0.411 -0.249 1.00 0.00 H new