USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 hydrogens (2 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 1 GLY N :NH3+ -116:sc= 0.119 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 167:sc= -0.0166 (180deg=-0.216) USER MOD Single : A 8 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.095) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.957 3.565 -0.873 1.00 0.00 N ATOM 2 CA GLY A 1 1.622 3.596 0.560 1.00 0.00 C ATOM 3 C GLY A 1 1.948 2.268 1.229 1.00 0.00 C ATOM 4 O GLY A 1 2.384 1.325 0.566 1.00 0.00 O ATOM 0 H1 GLY A 1 2.711 4.255 -1.068 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.284 2.612 -1.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.114 3.806 -1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.175 4.398 1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.562 3.818 0.684 1.00 0.00 H new ATOM 10 N LEU A 2 1.734 2.189 2.545 1.00 0.00 N ATOM 11 CA LEU A 2 2.005 0.981 3.321 1.00 0.00 C ATOM 12 C LEU A 2 1.054 0.875 4.516 1.00 0.00 C ATOM 13 O LEU A 2 0.706 -0.227 4.939 1.00 0.00 O ATOM 14 CB LEU A 2 3.471 1.045 3.786 1.00 0.00 C ATOM 15 CG LEU A 2 4.187 -0.309 3.906 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.487 -1.260 4.875 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.316 -0.985 2.545 1.00 0.00 C ATOM 0 H LEU A 2 1.368 2.962 3.101 1.00 0.00 H new ATOM 0 HA LEU A 2 1.843 0.094 2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.028 1.670 3.088 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.505 1.541 4.756 1.00 0.00 H new ATOM 0 HG LEU A 2 5.179 -0.091 4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.035 -2.201 4.921 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.455 -0.810 5.867 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.471 -1.449 4.529 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.827 -1.941 2.661 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.324 -1.152 2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.890 -0.346 1.874 1.00 0.00 H new ATOM 29 N PHE A 3 0.619 2.010 5.068 1.00 0.00 N ATOM 30 CA PHE A 3 -0.276 2.005 6.216 1.00 0.00 C ATOM 31 C PHE A 3 -1.576 1.226 6.082 1.00 0.00 C ATOM 32 O PHE A 3 -2.093 0.720 7.077 1.00 0.00 O ATOM 33 CB PHE A 3 -0.485 3.412 6.774 1.00 0.00 C ATOM 34 CG PHE A 3 0.634 3.861 7.678 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.748 3.303 8.960 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.554 4.831 7.252 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.783 3.708 9.815 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.591 5.234 8.104 1.00 0.00 C ATOM 39 CZ PHE A 3 2.704 4.675 9.387 1.00 0.00 C ATOM 0 H PHE A 3 0.874 2.940 4.736 1.00 0.00 H new ATOM 0 HA PHE A 3 0.266 1.412 6.952 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.579 4.115 5.946 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.424 3.442 7.326 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.037 2.560 9.289 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.463 5.267 6.268 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.871 3.276 10.801 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.304 5.975 7.774 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.501 4.990 10.045 1.00 0.00 H new ATOM 49 N ASP A 4 -2.112 1.120 4.862 1.00 0.00 N ATOM 50 CA ASP A 4 -3.333 0.367 4.659 1.00 0.00 C ATOM 51 C ASP A 4 -3.172 -1.118 4.975 1.00 0.00 C ATOM 52 O ASP A 4 -4.140 -1.795 5.313 1.00 0.00 O ATOM 53 CB ASP A 4 -3.886 0.595 3.248 1.00 0.00 C ATOM 54 CG ASP A 4 -4.401 2.017 3.028 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.822 2.299 1.884 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.376 2.815 3.994 1.00 0.00 O ATOM 0 H ASP A 4 -1.721 1.541 4.020 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.064 0.746 5.373 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.104 0.381 2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.696 -0.111 3.063 1.00 0.00 H new ATOM 61 N ILE A 5 -1.937 -1.620 4.861 1.00 0.00 N ATOM 62 CA ILE A 5 -1.614 -2.992 5.217 1.00 0.00 C ATOM 63 C ILE A 5 -1.464 -3.094 6.732 1.00 0.00 C ATOM 64 O ILE A 5 -1.842 -4.101 7.329 1.00 0.00 O ATOM 65 CB ILE A 5 -0.316 -3.399 4.506 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.538 -3.418 2.989 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.168 -4.760 5.009 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.756 -3.694 2.220 1.00 0.00 C ATOM 0 H ILE A 5 -1.140 -1.082 4.520 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.410 -3.667 4.903 1.00 0.00 H new ATOM 0 HB ILE A 5 0.459 -2.667 4.733 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.276 -4.181 2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.950 -2.460 2.672 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.089 -5.032 4.494 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.355 -4.706 6.082 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.594 -5.513 4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.549 -3.698 1.150 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.486 -2.917 2.446 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.155 -4.664 2.516 1.00 0.00 H new ATOM 80 N VAL A 6 -0.914 -2.051 7.363 1.00 0.00 N ATOM 81 CA VAL A 6 -0.711 -2.032 8.807 1.00 0.00 C ATOM 82 C VAL A 6 -2.043 -2.028 9.545 1.00 0.00 C ATOM 83 O VAL A 6 -2.166 -2.640 10.603 1.00 0.00 O ATOM 84 CB VAL A 6 0.144 -0.822 9.203 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.446 -0.848 10.697 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.464 -0.815 8.435 1.00 0.00 C ATOM 0 H VAL A 6 -0.601 -1.205 6.887 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.179 -2.939 9.095 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.422 0.077 8.958 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.054 0.018 10.961 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.488 -0.820 11.258 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.989 -1.761 10.943 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.053 0.052 8.732 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.020 -1.726 8.659 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.262 -0.767 7.365 1.00 0.00 H new ATOM 96 N LYS A 7 -3.054 -1.346 8.997 1.00 0.00 N ATOM 97 CA LYS A 7 -4.378 -1.326 9.601 1.00 0.00 C ATOM 98 C LYS A 7 -5.004 -2.718 9.578 1.00 0.00 C ATOM 99 O LYS A 7 -5.808 -3.038 10.453 1.00 0.00 O ATOM 100 CB LYS A 7 -5.274 -0.309 8.887 1.00 0.00 C ATOM 101 CG LYS A 7 -5.278 1.052 9.593 1.00 0.00 C ATOM 102 CD LYS A 7 -3.902 1.720 9.588 1.00 0.00 C ATOM 103 CE LYS A 7 -3.956 3.092 10.263 1.00 0.00 C ATOM 104 NZ LYS A 7 -4.352 2.993 11.678 1.00 0.00 N ATOM 0 H LYS A 7 -2.975 -0.803 8.137 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.279 -1.022 10.643 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.932 -0.183 7.860 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.292 -0.695 8.839 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.998 1.708 9.105 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.611 0.922 10.623 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.183 1.084 10.105 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.550 1.829 8.562 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.979 3.570 10.192 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.662 3.730 9.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.167 3.899 12.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.366 2.770 11.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.803 2.240 12.140 1.00 0.00 H new ATOM 118 N LYS A 8 -4.648 -3.549 8.592 1.00 0.00 N ATOM 119 CA LYS A 8 -5.155 -4.914 8.514 1.00 0.00 C ATOM 120 C LYS A 8 -4.445 -5.817 9.526 1.00 0.00 C ATOM 121 O LYS A 8 -5.040 -6.777 10.009 1.00 0.00 O ATOM 122 CB LYS A 8 -4.986 -5.424 7.079 1.00 0.00 C ATOM 123 CG LYS A 8 -5.530 -6.845 6.933 1.00 0.00 C ATOM 124 CD LYS A 8 -5.516 -7.289 5.467 1.00 0.00 C ATOM 125 CE LYS A 8 -4.097 -7.342 4.893 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.268 -8.358 5.575 1.00 0.00 N ATOM 0 H LYS A 8 -4.010 -3.295 7.838 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.215 -4.929 8.769 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.507 -4.759 6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.931 -5.405 6.805 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.930 -7.531 7.531 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.548 -6.891 7.321 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.977 -8.273 5.383 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.120 -6.602 4.875 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.144 -7.566 3.827 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.628 -6.363 4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.369 -8.472 5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.076 -8.052 6.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.775 -9.266 5.591 1.00 0.00 H new ATOM 140 N VAL A 9 -3.186 -5.512 9.851 1.00 0.00 N ATOM 141 CA VAL A 9 -2.430 -6.276 10.839 1.00 0.00 C ATOM 142 C VAL A 9 -2.957 -5.943 12.232 1.00 0.00 C ATOM 143 O VAL A 9 -3.068 -6.828 13.076 1.00 0.00 O ATOM 144 CB VAL A 9 -0.946 -5.924 10.724 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.143 -6.516 11.881 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.380 -6.468 9.411 1.00 0.00 C ATOM 0 H VAL A 9 -2.668 -4.735 9.439 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.548 -7.345 10.662 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.863 -4.838 10.753 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.908 -6.248 11.770 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.520 -6.122 12.825 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.243 -7.601 11.875 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.677 -6.213 9.337 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.494 -7.552 9.387 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.919 -6.027 8.572 1.00 0.00 H new ATOM 156 N VAL A 10 -3.291 -4.675 12.481 1.00 0.00 N ATOM 157 CA VAL A 10 -3.865 -4.258 13.756 1.00 0.00 C ATOM 158 C VAL A 10 -5.284 -4.815 13.863 1.00 0.00 C ATOM 159 O VAL A 10 -5.760 -5.079 14.965 1.00 0.00 O ATOM 160 CB VAL A 10 -3.860 -2.727 13.829 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.642 -2.221 15.040 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.420 -2.224 13.940 1.00 0.00 C ATOM 0 H VAL A 10 -3.172 -3.917 11.809 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.278 -4.643 14.590 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.333 -2.351 12.922 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.617 -1.131 15.060 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.676 -2.559 14.973 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.191 -2.611 15.953 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.418 -1.135 13.992 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.961 -2.631 14.841 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.854 -2.547 13.066 1.00 0.00 H new ATOM 172 N GLY A 11 -5.962 -5.001 12.728 1.00 0.00 N ATOM 173 CA GLY A 11 -7.312 -5.548 12.704 1.00 0.00 C ATOM 174 C GLY A 11 -7.343 -6.979 13.235 1.00 0.00 C ATOM 175 O GLY A 11 -8.354 -7.414 13.783 1.00 0.00 O ATOM 0 H GLY A 11 -5.589 -4.776 11.806 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.971 -4.921 13.305 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.696 -5.528 11.684 1.00 0.00 H new ATOM 179 N ALA A 12 -6.239 -7.719 13.081 1.00 0.00 N ATOM 180 CA ALA A 12 -6.135 -9.078 13.588 1.00 0.00 C ATOM 181 C ALA A 12 -6.073 -9.079 15.117 1.00 0.00 C ATOM 182 O ALA A 12 -6.464 -10.055 15.756 1.00 0.00 O ATOM 183 CB ALA A 12 -4.888 -9.735 12.997 1.00 0.00 C ATOM 0 H ALA A 12 -5.401 -7.388 12.603 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.018 -9.645 13.291 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.802 -10.755 13.372 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.967 -9.753 11.910 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.005 -9.166 13.287 1.00 0.00 H new ATOM 189 N LEU A 13 -5.579 -7.981 15.701 1.00 0.00 N ATOM 190 CA LEU A 13 -5.496 -7.812 17.146 1.00 0.00 C ATOM 191 C LEU A 13 -6.834 -7.340 17.723 1.00 0.00 C ATOM 192 O LEU A 13 -6.926 -7.077 18.920 1.00 0.00 O ATOM 193 CB LEU A 13 -4.384 -6.814 17.489 1.00 0.00 C ATOM 194 CG LEU A 13 -3.043 -7.163 16.836 1.00 0.00 C ATOM 195 CD1 LEU A 13 -2.021 -6.084 17.194 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.524 -8.518 17.320 1.00 0.00 C ATOM 0 H LEU A 13 -5.224 -7.182 15.175 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.261 -8.778 17.594 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.688 -5.817 17.171 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.256 -6.778 18.571 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.189 -7.216 15.757 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.063 -6.324 16.734 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.368 -5.118 16.827 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.902 -6.040 18.277 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.571 -8.736 16.838 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.386 -8.490 18.401 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.245 -9.295 17.067 1.00 0.00 H new ATOM 208 N GLY A 14 -7.871 -7.229 16.883 1.00 0.00 N ATOM 209 CA GLY A 14 -9.175 -6.743 17.303 1.00 0.00 C ATOM 210 C GLY A 14 -9.221 -5.217 17.361 1.00 0.00 C ATOM 211 O GLY A 14 -10.200 -4.647 17.838 1.00 0.00 O ATOM 0 H GLY A 14 -7.821 -7.476 15.895 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.937 -7.103 16.612 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.416 -7.151 18.284 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.173 -4.546 16.881 1.00 0.00 N TER 218 NH2 A 15