USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 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+ -125:sc= 0.119 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc=-0.000339 (180deg=-0.131) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.832 3.679 -0.376 1.00 0.00 N ATOM 2 CA GLY A 1 2.401 3.725 1.031 1.00 0.00 C ATOM 3 C GLY A 1 2.596 2.374 1.708 1.00 0.00 C ATOM 4 O GLY A 1 3.180 1.461 1.123 1.00 0.00 O ATOM 0 H1 GLY A 1 3.534 4.426 -0.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.256 2.751 -0.579 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.010 3.827 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.969 4.488 1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.351 4.014 1.084 1.00 0.00 H new ATOM 10 N LEU A 2 2.104 2.248 2.943 1.00 0.00 N ATOM 11 CA LEU A 2 2.212 1.012 3.708 1.00 0.00 C ATOM 12 C LEU A 2 1.105 0.899 4.755 1.00 0.00 C ATOM 13 O LEU A 2 0.686 -0.209 5.086 1.00 0.00 O ATOM 14 CB LEU A 2 3.586 0.990 4.391 1.00 0.00 C ATOM 15 CG LEU A 2 3.798 -0.244 5.274 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.727 -1.536 4.464 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.175 -0.156 5.929 1.00 0.00 C ATOM 0 H LEU A 2 1.622 3.000 3.436 1.00 0.00 H new ATOM 0 HA LEU A 2 2.104 0.164 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.365 1.022 3.629 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.698 1.888 4.999 1.00 0.00 H new ATOM 0 HG LEU A 2 3.006 -0.262 6.023 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.882 -2.389 5.125 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.748 -1.616 3.992 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.500 -1.527 3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.334 -1.031 6.560 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.944 -0.120 5.157 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.231 0.746 6.539 1.00 0.00 H new ATOM 29 N PHE A 3 0.624 2.028 5.284 1.00 0.00 N ATOM 30 CA PHE A 3 -0.401 2.014 6.315 1.00 0.00 C ATOM 31 C PHE A 3 -1.690 1.269 6.007 1.00 0.00 C ATOM 32 O PHE A 3 -2.335 0.757 6.919 1.00 0.00 O ATOM 33 CB PHE A 3 -0.639 3.397 6.905 1.00 0.00 C ATOM 34 CG PHE A 3 0.362 3.754 7.977 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.158 3.283 9.280 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.484 4.537 7.678 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.070 3.606 10.293 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.399 4.859 8.692 1.00 0.00 C ATOM 39 CZ PHE A 3 2.193 4.398 10.000 1.00 0.00 C ATOM 0 H PHE A 3 0.933 2.961 5.010 1.00 0.00 H new ATOM 0 HA PHE A 3 0.040 1.383 7.087 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.593 4.140 6.109 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.644 3.441 7.324 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.703 2.670 9.504 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.644 4.892 6.671 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.910 3.246 11.299 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.264 5.464 8.464 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.896 4.651 10.780 1.00 0.00 H new ATOM 49 N ASP A 4 -2.076 1.195 4.730 1.00 0.00 N ATOM 50 CA ASP A 4 -3.272 0.459 4.363 1.00 0.00 C ATOM 51 C ASP A 4 -3.146 -1.025 4.699 1.00 0.00 C ATOM 52 O ASP A 4 -4.144 -1.692 4.962 1.00 0.00 O ATOM 53 CB ASP A 4 -3.611 0.671 2.885 1.00 0.00 C ATOM 54 CG ASP A 4 -4.033 2.108 2.574 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.258 2.378 1.373 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.126 2.924 3.518 1.00 0.00 O ATOM 0 H ASP A 4 -1.582 1.630 3.951 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.097 0.852 4.956 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.744 0.412 2.277 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.414 -0.009 2.600 1.00 0.00 H new ATOM 61 N ILE A 5 -1.913 -1.538 4.689 1.00 0.00 N ATOM 62 CA ILE A 5 -1.619 -2.912 5.073 1.00 0.00 C ATOM 63 C ILE A 5 -1.551 -3.026 6.593 1.00 0.00 C ATOM 64 O ILE A 5 -2.003 -4.021 7.159 1.00 0.00 O ATOM 65 CB ILE A 5 -0.294 -3.344 4.425 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.450 -3.344 2.897 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.132 -4.724 4.934 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.875 -3.616 2.183 1.00 0.00 C ATOM 0 H ILE A 5 -1.089 -1.005 4.412 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.412 -3.573 4.723 1.00 0.00 H new ATOM 0 HB ILE A 5 0.488 -2.636 4.700 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.179 -4.101 2.608 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.845 -2.381 2.573 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.072 -5.011 4.463 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.264 -4.688 6.015 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.636 -5.456 4.686 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.716 -3.606 1.105 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.597 -2.845 2.450 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.257 -4.591 2.485 1.00 0.00 H new ATOM 80 N VAL A 6 -0.988 -2.014 7.261 1.00 0.00 N ATOM 81 CA VAL A 6 -0.821 -2.041 8.709 1.00 0.00 C ATOM 82 C VAL A 6 -2.164 -2.091 9.427 1.00 0.00 C ATOM 83 O VAL A 6 -2.282 -2.741 10.465 1.00 0.00 O ATOM 84 CB VAL A 6 -0.014 -0.818 9.162 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.182 -0.826 10.678 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.361 -0.810 8.491 1.00 0.00 C ATOM 0 H VAL A 6 -0.640 -1.165 6.815 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.277 -2.948 8.972 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.573 0.072 8.874 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.757 0.051 10.975 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.790 -0.807 11.171 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.719 -1.728 10.971 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.922 0.064 8.822 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.904 -1.715 8.764 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.237 -0.773 7.409 1.00 0.00 H new ATOM 96 N LYS A 7 -3.190 -1.418 8.895 1.00 0.00 N ATOM 97 CA LYS A 7 -4.507 -1.437 9.518 1.00 0.00 C ATOM 98 C LYS A 7 -5.106 -2.839 9.495 1.00 0.00 C ATOM 99 O LYS A 7 -5.913 -3.176 10.361 1.00 0.00 O ATOM 100 CB LYS A 7 -5.436 -0.427 8.840 1.00 0.00 C ATOM 101 CG LYS A 7 -4.962 1.020 9.017 1.00 0.00 C ATOM 102 CD LYS A 7 -4.884 1.424 10.487 1.00 0.00 C ATOM 103 CE LYS A 7 -4.551 2.913 10.589 1.00 0.00 C ATOM 104 NZ LYS A 7 -4.458 3.345 11.995 1.00 0.00 N ATOM 0 H LYS A 7 -3.130 -0.860 8.043 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.394 -1.146 10.562 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.502 -0.656 7.776 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.440 -0.529 9.251 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.981 1.138 8.557 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.643 1.691 8.493 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.833 1.218 10.983 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.123 0.834 10.997 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.607 3.112 10.082 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.317 3.495 10.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.231 4.359 12.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.367 3.176 12.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.710 2.805 12.475 1.00 0.00 H new ATOM 118 N LYS A 8 -4.721 -3.664 8.515 1.00 0.00 N ATOM 119 CA LYS A 8 -5.202 -5.041 8.434 1.00 0.00 C ATOM 120 C LYS A 8 -4.493 -5.922 9.460 1.00 0.00 C ATOM 121 O LYS A 8 -5.073 -6.892 9.944 1.00 0.00 O ATOM 122 CB LYS A 8 -4.978 -5.588 7.021 1.00 0.00 C ATOM 123 CG LYS A 8 -5.684 -4.716 5.978 1.00 0.00 C ATOM 124 CD LYS A 8 -5.426 -5.268 4.576 1.00 0.00 C ATOM 125 CE LYS A 8 -6.047 -4.361 3.514 1.00 0.00 C ATOM 126 NZ LYS A 8 -7.514 -4.282 3.652 1.00 0.00 N ATOM 0 H LYS A 8 -4.078 -3.399 7.769 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.269 -5.051 8.656 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.910 -5.625 6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.352 -6.610 6.959 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.755 -4.692 6.177 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.324 -3.689 6.046 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.353 -5.354 4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.843 -6.272 4.493 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.620 -3.361 3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.795 -4.737 2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.915 -3.801 2.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.908 -5.242 3.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.754 -3.747 4.511 1.00 0.00 H new ATOM 140 N VAL A 9 -3.244 -5.586 9.799 1.00 0.00 N ATOM 141 CA VAL A 9 -2.477 -6.336 10.783 1.00 0.00 C ATOM 142 C VAL A 9 -2.995 -6.007 12.182 1.00 0.00 C ATOM 143 O VAL A 9 -3.109 -6.899 13.021 1.00 0.00 O ATOM 144 CB VAL A 9 -0.993 -5.981 10.652 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.176 -6.631 11.767 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.457 -6.449 9.301 1.00 0.00 C ATOM 0 H VAL A 9 -2.745 -4.792 9.399 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.592 -7.406 10.611 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.900 -4.898 10.730 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.874 -6.364 11.652 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.536 -6.280 12.734 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.283 -7.714 11.712 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.599 -6.191 9.219 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.574 -7.529 9.218 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.013 -5.961 8.500 1.00 0.00 H new ATOM 156 N VAL A 10 -3.306 -4.733 12.432 1.00 0.00 N ATOM 157 CA VAL A 10 -3.861 -4.298 13.707 1.00 0.00 C ATOM 158 C VAL A 10 -5.279 -4.844 13.860 1.00 0.00 C ATOM 159 O VAL A 10 -5.730 -5.084 14.977 1.00 0.00 O ATOM 160 CB VAL A 10 -3.853 -2.765 13.758 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.580 -2.241 14.996 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.416 -2.254 13.791 1.00 0.00 C ATOM 0 H VAL A 10 -3.179 -3.980 11.756 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.258 -4.680 14.531 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.368 -2.406 12.867 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.554 -1.151 14.999 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.616 -2.580 14.980 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.089 -2.618 15.893 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.418 -1.165 13.827 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.911 -2.645 14.674 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.891 -2.586 12.895 1.00 0.00 H new ATOM 172 N GLY A 11 -5.988 -5.047 12.744 1.00 0.00 N ATOM 173 CA GLY A 11 -7.337 -5.587 12.768 1.00 0.00 C ATOM 174 C GLY A 11 -7.370 -7.005 13.334 1.00 0.00 C ATOM 175 O GLY A 11 -8.370 -7.409 13.923 1.00 0.00 O ATOM 0 H GLY A 11 -5.639 -4.841 11.808 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.977 -4.941 13.369 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.746 -5.589 11.758 1.00 0.00 H new ATOM 179 N ALA A 12 -6.283 -7.762 13.159 1.00 0.00 N ATOM 180 CA ALA A 12 -6.178 -9.107 13.704 1.00 0.00 C ATOM 181 C ALA A 12 -6.056 -9.069 15.227 1.00 0.00 C ATOM 182 O ALA A 12 -6.445 -10.018 15.905 1.00 0.00 O ATOM 183 CB ALA A 12 -4.960 -9.794 13.087 1.00 0.00 C ATOM 0 H ALA A 12 -5.460 -7.458 12.639 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.080 -9.667 13.459 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.870 -10.804 13.488 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.079 -9.842 12.005 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.061 -9.227 13.328 1.00 0.00 H new ATOM 189 N LEU A 13 -5.518 -7.969 15.767 1.00 0.00 N ATOM 190 CA LEU A 13 -5.394 -7.765 17.203 1.00 0.00 C ATOM 191 C LEU A 13 -6.704 -7.247 17.801 1.00 0.00 C ATOM 192 O LEU A 13 -6.760 -6.950 18.994 1.00 0.00 O ATOM 193 CB LEU A 13 -4.252 -6.785 17.490 1.00 0.00 C ATOM 194 CG LEU A 13 -2.943 -7.173 16.794 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.884 -6.123 17.109 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.451 -8.538 17.276 1.00 0.00 C ATOM 0 H LEU A 13 -5.156 -7.194 15.211 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.170 -8.724 17.670 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.547 -5.787 17.167 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.085 -6.735 18.566 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.122 -7.227 15.720 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.949 -6.391 16.618 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.218 -5.150 16.748 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.727 -6.076 18.187 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.521 -8.790 16.767 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.278 -8.503 18.352 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.203 -9.295 17.054 1.00 0.00 H new ATOM 208 N GLY A 14 -7.758 -7.133 16.984 1.00 0.00 N ATOM 209 CA GLY A 14 -9.046 -6.612 17.417 1.00 0.00 C ATOM 210 C GLY A 14 -9.069 -5.084 17.423 1.00 0.00 C ATOM 211 O GLY A 14 -10.042 -4.480 17.874 1.00 0.00 O ATOM 0 H GLY A 14 -7.734 -7.403 16.001 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.829 -6.984 16.756 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.270 -6.983 18.417 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.007 -4.447 16.930 1.00 0.00 N TER 218 NH2 A 15