USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 6 SER OG : rot 180:sc= 0.224 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 5 -2.168 5.860 -4.428 1.00 0.00 N ATOM 72 CA GLU A 5 -3.413 6.607 -4.338 1.00 0.00 C ATOM 73 C GLU A 5 -4.550 5.651 -3.969 1.00 0.00 C ATOM 74 O GLU A 5 -5.360 5.963 -3.099 1.00 0.00 O ATOM 75 CB GLU A 5 -3.675 7.302 -5.681 1.00 0.00 C ATOM 76 CG GLU A 5 -4.893 8.230 -5.620 1.00 0.00 C ATOM 77 CD GLU A 5 -5.119 8.927 -6.958 1.00 0.00 C ATOM 78 OE1 GLU A 5 -4.375 9.895 -7.229 1.00 0.00 O ATOM 79 OE2 GLU A 5 -6.031 8.480 -7.687 1.00 0.00 O ATOM 0 HA GLU A 5 -3.349 7.370 -3.563 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.795 7.877 -5.969 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.831 6.550 -6.454 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.779 7.655 -5.352 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.748 8.975 -4.838 1.00 0.00 H new ATOM 86 N SER A 6 -4.600 4.488 -4.632 1.00 0.00 N ATOM 87 CA SER A 6 -5.578 3.438 -4.385 1.00 0.00 C ATOM 88 C SER A 6 -4.901 2.075 -4.460 1.00 0.00 C ATOM 89 O SER A 6 -3.810 1.940 -5.012 1.00 0.00 O ATOM 90 CB SER A 6 -6.719 3.539 -5.404 1.00 0.00 C ATOM 91 OG SER A 6 -6.237 3.306 -6.711 1.00 0.00 O ATOM 0 H SER A 6 -3.940 4.252 -5.373 1.00 0.00 H new ATOM 0 HA SER A 6 -5.998 3.559 -3.387 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.496 2.814 -5.162 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.177 4.527 -5.350 1.00 0.00 H new ATOM 0 HG SER A 6 -6.978 3.372 -7.349 1.00 0.00 H new ATOM 97 N VAL A 7 -5.580 1.064 -3.911 1.00 0.00 N ATOM 98 CA VAL A 7 -5.143 -0.321 -3.949 1.00 0.00 C ATOM 99 C VAL A 7 -5.037 -0.789 -5.403 1.00 0.00 C ATOM 100 O VAL A 7 -4.069 -1.453 -5.764 1.00 0.00 O ATOM 101 CB VAL A 7 -6.116 -1.188 -3.131 1.00 0.00 C ATOM 102 CG1 VAL A 7 -5.679 -2.655 -3.156 1.00 0.00 C ATOM 103 CG2 VAL A 7 -6.173 -0.723 -1.668 1.00 0.00 C ATOM 0 H VAL A 7 -6.464 1.195 -3.420 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.154 -0.417 -3.501 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.102 -1.085 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.379 -3.253 -2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.666 -3.013 -4.185 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.681 -2.745 -2.728 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.868 -1.353 -1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.181 -0.798 -1.223 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.511 0.313 -1.628 1.00 0.00 H new ATOM 113 N ALA A 8 -6.019 -0.423 -6.237 1.00 0.00 N ATOM 114 CA ALA A 8 -6.035 -0.736 -7.658 1.00 0.00 C ATOM 115 C ALA A 8 -4.819 -0.143 -8.375 1.00 0.00 C ATOM 116 O ALA A 8 -4.177 -0.832 -9.165 1.00 0.00 O ATOM 117 CB ALA A 8 -7.337 -0.223 -8.279 1.00 0.00 C ATOM 0 H ALA A 8 -6.835 0.107 -5.931 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.983 -1.818 -7.776 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.349 -0.457 -9.343 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -8.186 -0.703 -7.792 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.404 0.857 -8.144 1.00 0.00 H new ATOM 123 N ALA A 9 -4.501 1.129 -8.102 1.00 0.00 N ATOM 124 CA ALA A 9 -3.367 1.811 -8.713 1.00 0.00 C ATOM 125 C ALA A 9 -2.034 1.208 -8.253 1.00 0.00 C ATOM 126 O ALA A 9 -1.131 1.035 -9.067 1.00 0.00 O ATOM 127 CB ALA A 9 -3.446 3.309 -8.415 1.00 0.00 C ATOM 0 H ALA A 9 -5.027 1.710 -7.449 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.414 1.671 -9.793 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.597 3.816 -8.873 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.373 3.713 -8.823 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.425 3.467 -7.337 1.00 0.00 H new ATOM 133 N LEU A 10 -1.915 0.875 -6.962 1.00 0.00 N ATOM 134 CA LEU A 10 -0.729 0.256 -6.379 1.00 0.00 C ATOM 135 C LEU A 10 -0.488 -1.114 -7.020 1.00 0.00 C ATOM 136 O LEU A 10 0.611 -1.392 -7.498 1.00 0.00 O ATOM 137 CB LEU A 10 -0.913 0.188 -4.854 1.00 0.00 C ATOM 138 CG LEU A 10 0.325 -0.263 -4.056 1.00 0.00 C ATOM 139 CD1 LEU A 10 0.161 0.192 -2.599 1.00 0.00 C ATOM 140 CD2 LEU A 10 0.521 -1.786 -4.054 1.00 0.00 C ATOM 0 H LEU A 10 -2.659 1.034 -6.283 1.00 0.00 H new ATOM 0 HA LEU A 10 0.164 0.849 -6.579 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.214 1.173 -4.498 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.734 -0.495 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 10 1.195 0.184 -4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.030 -0.120 -2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.073 1.278 -2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.737 -0.258 -2.176 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.410 -2.038 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.351 -2.264 -3.607 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.643 -2.138 -5.078 1.00 0.00 H new ATOM 152 N ARG A 11 -1.530 -1.951 -7.053 1.00 0.00 N ATOM 153 CA ARG A 11 -1.544 -3.247 -7.716 1.00 0.00 C ATOM 154 C ARG A 11 -1.091 -3.107 -9.174 1.00 0.00 C ATOM 155 O ARG A 11 -0.194 -3.824 -9.613 1.00 0.00 O ATOM 156 CB ARG A 11 -2.964 -3.819 -7.606 1.00 0.00 C ATOM 157 CG ARG A 11 -3.139 -5.165 -8.318 1.00 0.00 C ATOM 158 CD ARG A 11 -4.576 -5.681 -8.169 1.00 0.00 C ATOM 159 NE ARG A 11 -5.573 -4.699 -8.621 1.00 0.00 N ATOM 160 CZ ARG A 11 -5.813 -4.354 -9.898 1.00 0.00 C ATOM 161 NH1 ARG A 11 -5.161 -4.945 -10.909 1.00 0.00 N ATOM 162 NH2 ARG A 11 -6.720 -3.405 -10.164 1.00 0.00 N ATOM 0 H ARG A 11 -2.417 -1.731 -6.600 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.845 -3.933 -7.238 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.218 -3.939 -6.553 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.669 -3.101 -8.025 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.895 -5.056 -9.375 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.442 -5.893 -7.904 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.690 -6.601 -8.742 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.763 -5.931 -7.125 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.132 -4.239 -7.902 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.470 -5.670 -10.716 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.356 -4.670 -11.872 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.222 -2.951 -9.401 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.909 -3.136 -11.130 1.00 0.00 H new ATOM 176 N ARG A 12 -1.696 -2.167 -9.911 1.00 0.00 N ATOM 177 CA ARG A 12 -1.348 -1.880 -11.296 1.00 0.00 C ATOM 178 C ARG A 12 0.134 -1.519 -11.438 1.00 0.00 C ATOM 179 O ARG A 12 0.781 -1.987 -12.371 1.00 0.00 O ATOM 180 CB ARG A 12 -2.259 -0.776 -11.841 1.00 0.00 C ATOM 181 CG ARG A 12 -1.983 -0.530 -13.328 1.00 0.00 C ATOM 182 CD ARG A 12 -3.045 0.399 -13.916 1.00 0.00 C ATOM 183 NE ARG A 12 -2.728 0.766 -15.303 1.00 0.00 N ATOM 184 CZ ARG A 12 -2.872 -0.033 -16.374 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.366 -1.273 -16.253 1.00 0.00 N ATOM 186 NH2 ARG A 12 -2.514 0.418 -17.584 1.00 0.00 N ATOM 0 H ARG A 12 -2.449 -1.581 -9.552 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.506 -2.779 -11.891 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.303 -1.057 -11.702 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.099 0.144 -11.279 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.994 -0.089 -13.454 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.980 -1.478 -13.866 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.018 -0.090 -13.881 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.119 1.300 -13.308 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.368 1.706 -15.467 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.640 -1.625 -15.336 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.468 -1.864 -17.078 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.136 1.360 -17.686 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.619 -0.181 -18.403 1.00 0.00 H new ATOM 200 N CYS A 13 0.669 -0.708 -10.513 1.00 0.00 N ATOM 201 CA CYS A 13 2.068 -0.286 -10.493 1.00 0.00 C ATOM 202 C CYS A 13 3.005 -1.486 -10.643 1.00 0.00 C ATOM 203 O CYS A 13 3.920 -1.464 -11.464 1.00 0.00 O ATOM 204 CB CYS A 13 2.377 0.457 -9.184 1.00 0.00 C ATOM 205 SG CYS A 13 3.576 1.808 -9.314 1.00 0.00 S ATOM 0 H CYS A 13 0.124 -0.321 -9.742 1.00 0.00 H new ATOM 0 HA CYS A 13 2.232 0.385 -11.336 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.445 0.859 -8.787 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.748 -0.265 -8.456 1.00 0.00 H new ATOM 0 HG CYS A 13 3.746 2.352 -8.145 1.00 0.00 H new ATOM 210 N MET A 14 2.757 -2.531 -9.845 1.00 0.00 N ATOM 211 CA MET A 14 3.501 -3.778 -9.890 1.00 0.00 C ATOM 212 C MET A 14 3.228 -4.499 -11.210 1.00 0.00 C ATOM 213 O MET A 14 4.160 -4.835 -11.938 1.00 0.00 O ATOM 214 CB MET A 14 3.097 -4.669 -8.706 1.00 0.00 C ATOM 215 CG MET A 14 3.474 -4.055 -7.356 1.00 0.00 C ATOM 216 SD MET A 14 2.884 -5.012 -5.937 1.00 0.00 S ATOM 217 CE MET A 14 3.626 -4.042 -4.600 1.00 0.00 C ATOM 0 H MET A 14 2.019 -2.526 -9.141 1.00 0.00 H new ATOM 0 HA MET A 14 4.567 -3.562 -9.821 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.021 -4.841 -8.735 1.00 0.00 H new ATOM 0 HB3 MET A 14 3.578 -5.642 -8.806 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.559 -3.964 -7.297 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.066 -3.046 -7.298 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.367 -4.488 -3.640 1.00 0.00 H new ATOM 0 HE2 MET A 14 4.710 -4.033 -4.715 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.249 -3.020 -4.639 1.00 0.00 H new