USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -176:sc= 0 (180deg=-0.0177) USER MOD Single : A 7 SER OG : rot 180:sc= -0.26 USER MOD Single : A 8 THR OG1 : rot 128:sc= 0.909 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 1.858 13.811 -0.337 1.00 0.00 N ATOM 21 CA ALA A 2 0.515 13.289 -0.202 1.00 0.00 C ATOM 22 C ALA A 2 0.638 11.971 0.554 1.00 0.00 C ATOM 23 O ALA A 2 1.507 11.155 0.239 1.00 0.00 O ATOM 24 CB ALA A 2 -0.130 13.098 -1.576 1.00 0.00 C ATOM 0 HA ALA A 2 -0.130 13.979 0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.139 12.705 -1.453 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.175 14.056 -2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.464 12.397 -2.162 1.00 0.00 H new ATOM 30 N MET A 3 -0.220 11.768 1.555 1.00 0.00 N ATOM 31 CA MET A 3 -0.290 10.514 2.288 1.00 0.00 C ATOM 32 C MET A 3 -0.399 9.341 1.306 1.00 0.00 C ATOM 33 O MET A 3 0.211 8.297 1.520 1.00 0.00 O ATOM 34 CB MET A 3 -1.489 10.577 3.243 1.00 0.00 C ATOM 35 CG MET A 3 -1.599 9.313 4.101 1.00 0.00 C ATOM 36 SD MET A 3 -2.976 9.279 5.276 1.00 0.00 S ATOM 37 CE MET A 3 -2.350 10.404 6.543 1.00 0.00 C ATOM 0 H MET A 3 -0.884 12.472 1.877 1.00 0.00 H new ATOM 0 HA MET A 3 0.615 10.358 2.875 1.00 0.00 H new ATOM 0 HB2 MET A 3 -1.393 11.449 3.890 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.406 10.707 2.668 1.00 0.00 H new ATOM 0 HG2 MET A 3 -1.690 8.453 3.438 1.00 0.00 H new ATOM 0 HG3 MET A 3 -0.669 9.191 4.656 1.00 0.00 H new ATOM 0 HE1 MET A 3 -3.083 10.494 7.344 1.00 0.00 H new ATOM 0 HE2 MET A 3 -1.417 10.013 6.948 1.00 0.00 H new ATOM 0 HE3 MET A 3 -2.172 11.385 6.103 1.00 0.00 H new ATOM 47 N ALA A 4 -1.139 9.553 0.212 1.00 0.00 N ATOM 48 CA ALA A 4 -1.365 8.555 -0.824 1.00 0.00 C ATOM 49 C ALA A 4 -0.056 8.212 -1.538 1.00 0.00 C ATOM 50 O ALA A 4 0.204 7.055 -1.863 1.00 0.00 O ATOM 51 CB ALA A 4 -2.396 9.088 -1.821 1.00 0.00 C ATOM 0 H ALA A 4 -1.604 10.441 0.024 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.745 7.642 -0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.568 8.344 -2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.332 9.294 -1.302 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -2.023 10.007 -2.274 1.00 0.00 H new ATOM 57 N MET A 5 0.770 9.230 -1.801 1.00 0.00 N ATOM 58 CA MET A 5 2.052 9.035 -2.453 1.00 0.00 C ATOM 59 C MET A 5 2.924 8.213 -1.508 1.00 0.00 C ATOM 60 O MET A 5 3.442 7.167 -1.886 1.00 0.00 O ATOM 61 CB MET A 5 2.674 10.400 -2.798 1.00 0.00 C ATOM 62 CG MET A 5 3.746 10.308 -3.896 1.00 0.00 C ATOM 63 SD MET A 5 5.242 9.345 -3.545 1.00 0.00 S ATOM 64 CE MET A 5 6.003 10.363 -2.265 1.00 0.00 C ATOM 0 H MET A 5 0.564 10.201 -1.567 1.00 0.00 H new ATOM 0 HA MET A 5 1.949 8.497 -3.395 1.00 0.00 H new ATOM 0 HB2 MET A 5 1.887 11.081 -3.122 1.00 0.00 H new ATOM 0 HB3 MET A 5 3.117 10.829 -1.899 1.00 0.00 H new ATOM 0 HG2 MET A 5 3.278 9.886 -4.785 1.00 0.00 H new ATOM 0 HG3 MET A 5 4.053 11.323 -4.149 1.00 0.00 H new ATOM 0 HE1 MET A 5 6.971 9.942 -1.993 1.00 0.00 H new ATOM 0 HE2 MET A 5 6.141 11.377 -2.641 1.00 0.00 H new ATOM 0 HE3 MET A 5 5.358 10.386 -1.387 1.00 0.00 H new ATOM 74 N ARG A 6 3.051 8.667 -0.259 1.00 0.00 N ATOM 75 CA ARG A 6 3.855 7.971 0.736 1.00 0.00 C ATOM 76 C ARG A 6 3.432 6.504 0.872 1.00 0.00 C ATOM 77 O ARG A 6 4.276 5.614 0.768 1.00 0.00 O ATOM 78 CB ARG A 6 3.767 8.718 2.073 1.00 0.00 C ATOM 79 CG ARG A 6 4.652 9.970 2.015 1.00 0.00 C ATOM 80 CD ARG A 6 4.555 10.792 3.303 1.00 0.00 C ATOM 81 NE ARG A 6 3.364 11.654 3.306 1.00 0.00 N ATOM 82 CZ ARG A 6 2.916 12.310 4.389 1.00 0.00 C ATOM 83 NH1 ARG A 6 3.536 12.179 5.567 1.00 0.00 N ATOM 84 NH2 ARG A 6 1.854 13.111 4.285 1.00 0.00 N ATOM 0 H ARG A 6 2.604 9.517 0.084 1.00 0.00 H new ATOM 0 HA ARG A 6 4.895 7.962 0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.734 8.998 2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.089 8.069 2.887 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.688 9.676 1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.355 10.587 1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.522 10.121 4.162 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.449 11.406 3.412 1.00 0.00 H new ATOM 0 HE ARG A 6 2.847 11.760 2.433 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.356 11.577 5.648 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.189 12.681 6.384 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.386 13.223 3.386 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.510 13.611 5.105 1.00 0.00 H new ATOM 98 N SER A 7 2.141 6.254 1.095 1.00 0.00 N ATOM 99 CA SER A 7 1.623 4.910 1.306 1.00 0.00 C ATOM 100 C SER A 7 1.890 4.035 0.087 1.00 0.00 C ATOM 101 O SER A 7 2.540 2.996 0.198 1.00 0.00 O ATOM 102 CB SER A 7 0.125 4.988 1.594 1.00 0.00 C ATOM 103 OG SER A 7 -0.546 5.612 0.521 1.00 0.00 O ATOM 0 H SER A 7 1.427 6.982 1.134 1.00 0.00 H new ATOM 0 HA SER A 7 2.130 4.459 2.159 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.275 3.986 1.749 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.047 5.546 2.514 1.00 0.00 H new ATOM 0 HG SER A 7 -1.505 5.655 0.716 1.00 0.00 H new ATOM 109 N THR A 8 1.391 4.458 -1.080 1.00 0.00 N ATOM 110 CA THR A 8 1.546 3.680 -2.304 1.00 0.00 C ATOM 111 C THR A 8 3.034 3.421 -2.539 1.00 0.00 C ATOM 112 O THR A 8 3.432 2.296 -2.813 1.00 0.00 O ATOM 113 CB THR A 8 0.857 4.365 -3.506 1.00 0.00 C ATOM 114 OG1 THR A 8 0.392 3.379 -4.411 1.00 0.00 O ATOM 115 CG2 THR A 8 1.748 5.326 -4.304 1.00 0.00 C ATOM 0 H THR A 8 0.879 5.332 -1.198 1.00 0.00 H new ATOM 0 HA THR A 8 1.044 2.719 -2.194 1.00 0.00 H new ATOM 0 HB THR A 8 0.053 4.956 -3.067 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.555 3.536 -4.607 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.175 5.756 -5.126 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.099 6.124 -3.650 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.603 4.782 -4.704 1.00 0.00 H new ATOM 123 N PHE A 9 3.870 4.449 -2.392 1.00 0.00 N ATOM 124 CA PHE A 9 5.298 4.321 -2.622 1.00 0.00 C ATOM 125 C PHE A 9 5.885 3.255 -1.697 1.00 0.00 C ATOM 126 O PHE A 9 6.517 2.312 -2.166 1.00 0.00 O ATOM 127 CB PHE A 9 5.979 5.679 -2.435 1.00 0.00 C ATOM 128 CG PHE A 9 7.434 5.670 -2.842 1.00 0.00 C ATOM 129 CD1 PHE A 9 7.770 5.759 -4.205 1.00 0.00 C ATOM 130 CD2 PHE A 9 8.440 5.464 -1.882 1.00 0.00 C ATOM 131 CE1 PHE A 9 9.111 5.655 -4.608 1.00 0.00 C ATOM 132 CE2 PHE A 9 9.783 5.369 -2.285 1.00 0.00 C ATOM 133 CZ PHE A 9 10.120 5.461 -3.647 1.00 0.00 C ATOM 0 H PHE A 9 3.574 5.384 -2.112 1.00 0.00 H new ATOM 0 HA PHE A 9 5.477 3.999 -3.648 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.448 6.429 -3.021 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.902 5.977 -1.389 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.995 5.908 -4.943 1.00 0.00 H new ATOM 0 HD2 PHE A 9 8.181 5.379 -0.837 1.00 0.00 H new ATOM 0 HE1 PHE A 9 9.368 5.724 -5.655 1.00 0.00 H new ATOM 0 HE2 PHE A 9 10.558 5.225 -1.547 1.00 0.00 H new ATOM 0 HZ PHE A 9 11.152 5.383 -3.955 1.00 0.00 H new ATOM 143 N ALA A 10 5.647 3.376 -0.388 1.00 0.00 N ATOM 144 CA ALA A 10 6.112 2.400 0.590 1.00 0.00 C ATOM 145 C ALA A 10 5.627 0.991 0.231 1.00 0.00 C ATOM 146 O ALA A 10 6.396 0.030 0.294 1.00 0.00 O ATOM 147 CB ALA A 10 5.626 2.811 1.982 1.00 0.00 C ATOM 0 H ALA A 10 5.127 4.154 0.019 1.00 0.00 H new ATOM 0 HA ALA A 10 7.202 2.379 0.585 1.00 0.00 H new ATOM 0 HB1 ALA A 10 5.971 2.084 2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.024 3.795 2.230 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.537 2.847 1.991 1.00 0.00 H new ATOM 153 N ALA A 11 4.357 0.861 -0.162 1.00 0.00 N ATOM 154 CA ALA A 11 3.809 -0.413 -0.596 1.00 0.00 C ATOM 155 C ALA A 11 4.614 -0.965 -1.775 1.00 0.00 C ATOM 156 O ALA A 11 5.083 -2.098 -1.712 1.00 0.00 O ATOM 157 CB ALA A 11 2.330 -0.264 -0.956 1.00 0.00 C ATOM 0 H ALA A 11 3.690 1.633 -0.186 1.00 0.00 H new ATOM 0 HA ALA A 11 3.883 -1.126 0.225 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.935 -1.227 -1.279 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.776 0.081 -0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.223 0.461 -1.763 1.00 0.00 H new ATOM 163 N ARG A 12 4.778 -0.174 -2.839 1.00 0.00 N ATOM 164 CA ARG A 12 5.468 -0.564 -4.067 1.00 0.00 C ATOM 165 C ARG A 12 6.922 -0.942 -3.795 1.00 0.00 C ATOM 166 O ARG A 12 7.401 -1.928 -4.342 1.00 0.00 O ATOM 167 CB ARG A 12 5.414 0.592 -5.076 1.00 0.00 C ATOM 168 CG ARG A 12 3.985 0.855 -5.563 1.00 0.00 C ATOM 169 CD ARG A 12 3.912 2.139 -6.396 1.00 0.00 C ATOM 170 NE ARG A 12 2.540 2.665 -6.412 1.00 0.00 N ATOM 171 CZ ARG A 12 1.963 3.379 -7.388 1.00 0.00 C ATOM 172 NH1 ARG A 12 2.592 3.622 -8.543 1.00 0.00 N ATOM 173 NH2 ARG A 12 0.736 3.860 -7.172 1.00 0.00 N ATOM 0 H ARG A 12 4.424 0.782 -2.868 1.00 0.00 H new ATOM 0 HA ARG A 12 4.964 -1.439 -4.476 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.813 1.496 -4.615 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.052 0.360 -5.929 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.640 0.011 -6.160 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.315 0.935 -4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.589 2.886 -5.983 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.242 1.938 -7.415 1.00 0.00 H new ATOM 0 HE ARG A 12 1.966 2.465 -5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.533 3.261 -8.697 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.130 4.168 -9.270 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.266 3.680 -6.285 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.268 4.408 -7.894 1.00 0.00 H new ATOM 187 N VAL A 13 7.615 -0.171 -2.952 1.00 0.00 N ATOM 188 CA VAL A 13 8.991 -0.449 -2.540 1.00 0.00 C ATOM 189 C VAL A 13 9.131 -1.912 -2.115 1.00 0.00 C ATOM 190 O VAL A 13 9.977 -2.634 -2.637 1.00 0.00 O ATOM 191 CB VAL A 13 9.394 0.511 -1.404 1.00 0.00 C ATOM 192 CG1 VAL A 13 10.576 -0.002 -0.568 1.00 0.00 C ATOM 193 CG2 VAL A 13 9.753 1.878 -1.989 1.00 0.00 C ATOM 0 H VAL A 13 7.230 0.675 -2.532 1.00 0.00 H new ATOM 0 HA VAL A 13 9.665 -0.285 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 13 8.534 0.584 -0.738 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.809 0.720 0.214 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.313 -0.957 -0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 13 11.446 -0.134 -1.211 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.038 2.555 -1.184 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.586 1.769 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.891 2.285 -2.518 1.00 0.00 H new ATOM 203 N GLY A 14 8.309 -2.349 -1.158 1.00 0.00 N ATOM 204 CA GLY A 14 8.318 -3.742 -0.738 1.00 0.00 C ATOM 205 C GLY A 14 7.611 -4.643 -1.754 1.00 0.00 C ATOM 206 O GLY A 14 7.848 -5.848 -1.784 1.00 0.00 O ATOM 0 H GLY A 14 7.636 -1.760 -0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.347 -4.077 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.829 -3.833 0.232 1.00 0.00 H new ATOM 210 N ALA A 15 6.675 -4.064 -2.514 1.00 0.00 N ATOM 211 CA ALA A 15 5.607 -4.741 -3.237 1.00 0.00 C ATOM 212 C ALA A 15 4.889 -5.707 -2.290 1.00 0.00 C ATOM 213 O ALA A 15 4.514 -6.810 -2.681 1.00 0.00 O ATOM 214 CB ALA A 15 6.169 -5.417 -4.490 1.00 0.00 C ATOM 0 H ALA A 15 6.646 -3.053 -2.645 1.00 0.00 H new ATOM 0 HA ALA A 15 4.863 -4.025 -3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.363 -5.921 -5.024 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.620 -4.665 -5.138 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.925 -6.147 -4.201 1.00 0.00 H new