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+ -102:sc= 0.0945 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 177:sc= 0.87 (180deg=0.864) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.425 4.036 -0.294 1.00 0.00 N ATOM 2 CA GLY A 1 1.717 3.930 0.992 1.00 0.00 C ATOM 3 C GLY A 1 2.066 2.631 1.702 1.00 0.00 C ATOM 4 O GLY A 1 2.690 1.747 1.118 1.00 0.00 O ATOM 0 H1 GLY A 1 3.236 4.679 -0.192 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.762 3.096 -0.583 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.777 4.409 -1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.979 4.777 1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.641 3.979 0.824 1.00 0.00 H new ATOM 10 N LEU A 2 1.661 2.513 2.969 1.00 0.00 N ATOM 11 CA LEU A 2 1.929 1.326 3.774 1.00 0.00 C ATOM 12 C LEU A 2 0.885 1.136 4.875 1.00 0.00 C ATOM 13 O LEU A 2 0.627 0.006 5.290 1.00 0.00 O ATOM 14 CB LEU A 2 3.321 1.473 4.390 1.00 0.00 C ATOM 15 CG LEU A 2 3.714 0.299 5.297 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.739 -1.016 4.526 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.100 0.554 5.876 1.00 0.00 C ATOM 0 H LEU A 2 1.139 3.238 3.462 1.00 0.00 H new ATOM 0 HA LEU A 2 1.880 0.445 3.134 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.056 1.566 3.590 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.359 2.397 4.967 1.00 0.00 H new ATOM 0 HG LEU A 2 2.971 0.222 6.091 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.021 -1.827 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.750 -1.215 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.464 -0.948 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.383 -0.278 6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.822 0.646 5.065 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.088 1.476 6.457 1.00 0.00 H new ATOM 29 N PHE A 3 0.274 2.224 5.357 1.00 0.00 N ATOM 30 CA PHE A 3 -0.710 2.133 6.421 1.00 0.00 C ATOM 31 C PHE A 3 -1.874 1.182 6.194 1.00 0.00 C ATOM 32 O PHE A 3 -2.342 0.548 7.138 1.00 0.00 O ATOM 33 CB PHE A 3 -1.184 3.515 6.861 1.00 0.00 C ATOM 34 CG PHE A 3 -0.260 4.181 7.848 1.00 0.00 C ATOM 35 CD1 PHE A 3 -0.434 3.932 9.217 1.00 0.00 C ATOM 36 CD2 PHE A 3 0.758 5.043 7.415 1.00 0.00 C ATOM 37 CE1 PHE A 3 0.411 4.541 10.154 1.00 0.00 C ATOM 38 CE2 PHE A 3 1.601 5.653 8.354 1.00 0.00 C ATOM 39 CZ PHE A 3 1.430 5.399 9.724 1.00 0.00 C ATOM 0 H PHE A 3 0.449 3.172 5.023 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.162 1.662 7.237 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.285 4.152 5.983 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.175 3.426 7.306 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.220 3.270 9.549 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.892 5.236 6.361 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.276 4.348 11.208 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.384 6.320 8.023 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.084 5.865 10.446 1.00 0.00 H new ATOM 49 N ASP A 4 -2.347 1.070 4.952 1.00 0.00 N ATOM 50 CA ASP A 4 -3.449 0.175 4.652 1.00 0.00 C ATOM 51 C ASP A 4 -3.109 -1.301 4.829 1.00 0.00 C ATOM 52 O ASP A 4 -4.000 -2.126 5.019 1.00 0.00 O ATOM 53 CB ASP A 4 -4.068 0.489 3.289 1.00 0.00 C ATOM 54 CG ASP A 4 -4.911 1.763 3.300 1.00 0.00 C ATOM 55 OD1 ASP A 4 -5.160 2.307 4.401 1.00 0.00 O ATOM 56 OD2 ASP A 4 -5.307 2.185 2.191 1.00 0.00 O ATOM 0 H ASP A 4 -1.984 1.585 4.150 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.214 0.368 5.404 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.274 0.591 2.549 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.690 -0.350 2.976 1.00 0.00 H new ATOM 61 N ILE A 5 -1.819 -1.637 4.766 1.00 0.00 N ATOM 62 CA ILE A 5 -1.346 -2.983 5.035 1.00 0.00 C ATOM 63 C ILE A 5 -1.244 -3.199 6.543 1.00 0.00 C ATOM 64 O ILE A 5 -1.611 -4.262 7.043 1.00 0.00 O ATOM 65 CB ILE A 5 0.008 -3.196 4.344 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.177 -3.085 2.823 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.588 -4.560 4.727 1.00 0.00 C ATOM 68 CD1 ILE A 5 1.140 -3.259 2.059 1.00 0.00 C ATOM 0 H ILE A 5 -1.078 -0.978 4.526 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.050 -3.714 4.637 1.00 0.00 H new ATOM 0 HB ILE A 5 0.711 -2.430 4.671 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.889 -3.840 2.490 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.608 -2.113 2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.548 -4.699 4.231 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.728 -4.606 5.807 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.099 -5.348 4.416 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.954 -3.172 0.989 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.845 -2.488 2.369 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.559 -4.242 2.276 1.00 0.00 H new ATOM 80 N VAL A 6 -0.747 -2.192 7.272 1.00 0.00 N ATOM 81 CA VAL A 6 -0.582 -2.290 8.718 1.00 0.00 C ATOM 82 C VAL A 6 -1.937 -2.305 9.420 1.00 0.00 C ATOM 83 O VAL A 6 -2.098 -2.972 10.443 1.00 0.00 O ATOM 84 CB VAL A 6 0.278 -1.120 9.214 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.476 -1.196 10.726 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.647 -1.133 8.538 1.00 0.00 C ATOM 0 H VAL A 6 -0.453 -1.299 6.877 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.079 -3.227 8.956 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.245 -0.198 8.962 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.089 -0.357 11.055 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.493 -1.154 11.222 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.974 -2.131 10.981 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.241 -0.295 8.903 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.158 -2.068 8.768 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.521 -1.045 7.459 1.00 0.00 H new ATOM 96 N LYS A 7 -2.920 -1.579 8.880 1.00 0.00 N ATOM 97 CA LYS A 7 -4.261 -1.526 9.445 1.00 0.00 C ATOM 98 C LYS A 7 -4.939 -2.895 9.425 1.00 0.00 C ATOM 99 O LYS A 7 -5.790 -3.164 10.273 1.00 0.00 O ATOM 100 CB LYS A 7 -5.071 -0.474 8.687 1.00 0.00 C ATOM 101 CG LYS A 7 -4.652 0.929 9.137 1.00 0.00 C ATOM 102 CD LYS A 7 -5.032 1.999 8.109 1.00 0.00 C ATOM 103 CE LYS A 7 -6.517 1.947 7.760 1.00 0.00 C ATOM 104 NZ LYS A 7 -6.844 2.928 6.706 1.00 0.00 N ATOM 0 H LYS A 7 -2.803 -1.013 8.039 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.199 -1.240 10.495 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.913 -0.584 7.614 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.136 -0.621 8.869 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.125 1.160 10.092 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.575 0.950 9.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.785 2.985 8.503 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.441 1.860 7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.781 0.944 7.424 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.112 2.152 8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.848 2.840 6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.660 3.889 7.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.255 2.747 5.868 1.00 0.00 H new ATOM 118 N LYS A 8 -4.573 -3.760 8.472 1.00 0.00 N ATOM 119 CA LYS A 8 -5.109 -5.116 8.407 1.00 0.00 C ATOM 120 C LYS A 8 -4.436 -6.026 9.430 1.00 0.00 C ATOM 121 O LYS A 8 -5.057 -6.972 9.911 1.00 0.00 O ATOM 122 CB LYS A 8 -4.931 -5.672 6.993 1.00 0.00 C ATOM 123 CG LYS A 8 -5.763 -4.866 5.993 1.00 0.00 C ATOM 124 CD LYS A 8 -5.522 -5.376 4.574 1.00 0.00 C ATOM 125 CE LYS A 8 -6.330 -4.541 3.588 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.115 -5.003 2.204 1.00 0.00 N ATOM 0 H LYS A 8 -3.904 -3.539 7.734 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.172 -5.081 8.647 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.879 -5.637 6.712 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.233 -6.719 6.967 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.821 -4.946 6.241 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.500 -3.810 6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.461 -5.319 4.331 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.810 -6.425 4.500 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.390 -4.604 3.836 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.044 -3.493 3.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.676 -4.419 1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.107 -4.920 1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.411 -5.997 2.120 1.00 0.00 H new ATOM 140 N VAL A 9 -3.172 -5.751 9.769 1.00 0.00 N ATOM 141 CA VAL A 9 -2.444 -6.536 10.764 1.00 0.00 C ATOM 142 C VAL A 9 -2.931 -6.156 12.158 1.00 0.00 C ATOM 143 O VAL A 9 -3.099 -7.020 13.013 1.00 0.00 O ATOM 144 CB VAL A 9 -0.942 -6.269 10.612 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.149 -6.930 11.740 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.439 -6.811 9.272 1.00 0.00 C ATOM 0 H VAL A 9 -2.632 -4.986 9.365 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.624 -7.601 10.615 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.793 -5.190 10.655 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.913 -6.724 11.607 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.479 -6.531 12.699 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.315 -8.007 11.719 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.629 -6.614 9.178 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.616 -7.886 9.225 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.972 -6.320 8.458 1.00 0.00 H new ATOM 156 N VAL A 10 -3.162 -4.861 12.394 1.00 0.00 N ATOM 157 CA VAL A 10 -3.677 -4.376 13.672 1.00 0.00 C ATOM 158 C VAL A 10 -5.141 -4.792 13.819 1.00 0.00 C ATOM 159 O VAL A 10 -5.612 -4.992 14.937 1.00 0.00 O ATOM 160 CB VAL A 10 -3.525 -2.850 13.735 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.188 -2.276 14.987 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.041 -2.474 13.765 1.00 0.00 C ATOM 0 H VAL A 10 -2.997 -4.125 11.707 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.112 -4.812 14.496 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.009 -2.436 12.850 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.062 -1.193 15.001 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.251 -2.518 14.979 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.724 -2.707 15.874 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.941 -1.389 13.810 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.571 -2.918 14.642 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.553 -2.846 12.864 1.00 0.00 H new ATOM 172 N GLY A 11 -5.865 -4.928 12.705 1.00 0.00 N ATOM 173 CA GLY A 11 -7.264 -5.335 12.729 1.00 0.00 C ATOM 174 C GLY A 11 -7.423 -6.754 13.268 1.00 0.00 C ATOM 175 O GLY A 11 -8.453 -7.077 13.855 1.00 0.00 O ATOM 0 H GLY A 11 -5.497 -4.759 11.769 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.835 -4.643 13.348 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.678 -5.278 11.722 1.00 0.00 H new ATOM 179 N ALA A 12 -6.410 -7.605 13.079 1.00 0.00 N ATOM 180 CA ALA A 12 -6.423 -8.964 13.596 1.00 0.00 C ATOM 181 C ALA A 12 -6.297 -8.965 15.117 1.00 0.00 C ATOM 182 O ALA A 12 -6.761 -9.890 15.784 1.00 0.00 O ATOM 183 CB ALA A 12 -5.272 -9.749 12.967 1.00 0.00 C ATOM 0 H ALA A 12 -5.563 -7.366 12.564 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.371 -9.436 13.338 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.275 -10.769 13.350 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.393 -9.768 11.884 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.325 -9.270 13.218 1.00 0.00 H new ATOM 189 N LEU A 13 -5.669 -7.922 15.673 1.00 0.00 N ATOM 190 CA LEU A 13 -5.515 -7.757 17.112 1.00 0.00 C ATOM 191 C LEU A 13 -6.777 -7.159 17.738 1.00 0.00 C ATOM 192 O LEU A 13 -6.805 -6.890 18.937 1.00 0.00 O ATOM 193 CB LEU A 13 -4.299 -6.872 17.407 1.00 0.00 C ATOM 194 CG LEU A 13 -3.026 -7.360 16.705 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.887 -6.397 17.033 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.640 -8.762 17.172 1.00 0.00 C ATOM 0 H LEU A 13 -5.253 -7.167 15.128 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.358 -8.740 17.556 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.513 -5.851 17.092 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.128 -6.845 18.483 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.211 -7.394 15.631 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.974 -6.732 16.540 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.143 -5.397 16.682 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.729 -6.374 18.111 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.734 -9.081 16.657 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.461 -8.751 18.247 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.449 -9.456 16.946 1.00 0.00 H new ATOM 208 N GLY A 14 -7.822 -6.954 16.933 1.00 0.00 N ATOM 209 CA GLY A 14 -9.063 -6.348 17.386 1.00 0.00 C ATOM 210 C GLY A 14 -8.971 -4.823 17.422 1.00 0.00 C ATOM 211 O GLY A 14 -9.879 -4.161 17.926 1.00 0.00 O ATOM 0 H GLY A 14 -7.825 -7.207 15.945 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.876 -6.647 16.725 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.307 -6.721 18.381 1.00 0.00 H new HETATM 215 N NH2 A 15 -7.890 -4.252 16.893 1.00 0.00 N TER 218 NH2 A 15