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+ -118:sc= 0.107 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 167:sc= -0.0184 (180deg=-0.22) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0241 (180deg=-0.313) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.678 3.898 -0.377 1.00 0.00 N ATOM 2 CA GLY A 1 2.135 3.850 0.987 1.00 0.00 C ATOM 3 C GLY A 1 2.346 2.479 1.613 1.00 0.00 C ATOM 4 O GLY A 1 2.875 1.571 0.972 1.00 0.00 O ATOM 0 H1 GLY A 1 3.436 4.608 -0.424 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.061 2.965 -0.631 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.921 4.154 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.617 4.611 1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.071 4.084 0.966 1.00 0.00 H new ATOM 10 N LEU A 2 1.932 2.326 2.875 1.00 0.00 N ATOM 11 CA LEU A 2 2.077 1.068 3.597 1.00 0.00 C ATOM 12 C LEU A 2 1.041 0.933 4.712 1.00 0.00 C ATOM 13 O LEU A 2 0.637 -0.181 5.042 1.00 0.00 O ATOM 14 CB LEU A 2 3.494 1.008 4.182 1.00 0.00 C ATOM 15 CG LEU A 2 3.755 -0.258 5.006 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.613 -1.516 4.148 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.181 -0.202 5.553 1.00 0.00 C ATOM 0 H LEU A 2 1.490 3.068 3.418 1.00 0.00 H new ATOM 0 HA LEU A 2 1.913 0.242 2.905 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.218 1.060 3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.658 1.883 4.811 1.00 0.00 H new ATOM 0 HG LEU A 2 3.024 -0.302 5.814 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.804 -2.397 4.760 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.603 -1.568 3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.331 -1.481 3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.380 -1.097 6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.887 -0.148 4.724 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.294 0.680 6.184 1.00 0.00 H new ATOM 29 N PHE A 3 0.608 2.051 5.303 1.00 0.00 N ATOM 30 CA PHE A 3 -0.339 2.011 6.405 1.00 0.00 C ATOM 31 C PHE A 3 -1.653 1.285 6.158 1.00 0.00 C ATOM 32 O PHE A 3 -2.232 0.738 7.093 1.00 0.00 O ATOM 33 CB PHE A 3 -0.527 3.385 7.041 1.00 0.00 C ATOM 34 CG PHE A 3 0.562 3.724 8.025 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.481 3.224 9.332 1.00 0.00 C ATOM 36 CD2 PHE A 3 1.651 4.520 7.638 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.485 3.533 10.261 1.00 0.00 C ATOM 38 CE2 PHE A 3 2.654 4.826 8.569 1.00 0.00 C ATOM 39 CZ PHE A 3 2.568 4.334 9.879 1.00 0.00 C ATOM 0 H PHE A 3 0.902 2.990 5.032 1.00 0.00 H new ATOM 0 HA PHE A 3 0.145 1.360 7.132 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.552 4.143 6.258 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -1.492 3.418 7.547 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -0.353 2.602 9.623 1.00 0.00 H new ATOM 0 HD2 PHE A 3 1.716 4.895 6.627 1.00 0.00 H new ATOM 0 HE1 PHE A 3 1.423 3.153 11.270 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.493 5.441 8.277 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.340 4.574 10.596 1.00 0.00 H new ATOM 49 N ASP A 4 -2.128 1.270 4.915 1.00 0.00 N ATOM 50 CA ASP A 4 -3.351 0.554 4.600 1.00 0.00 C ATOM 51 C ASP A 4 -3.217 -0.950 4.841 1.00 0.00 C ATOM 52 O ASP A 4 -4.205 -1.626 5.123 1.00 0.00 O ATOM 53 CB ASP A 4 -3.804 0.857 3.167 1.00 0.00 C ATOM 54 CG ASP A 4 -4.275 2.300 2.984 1.00 0.00 C ATOM 55 OD1 ASP A 4 -4.621 2.645 1.831 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.289 3.050 3.986 1.00 0.00 O ATOM 0 H ASP A 4 -1.689 1.740 4.123 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.123 0.910 5.282 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.980 0.660 2.481 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.613 0.179 2.896 1.00 0.00 H new ATOM 61 N ILE A 5 -1.990 -1.469 4.730 1.00 0.00 N ATOM 62 CA ILE A 5 -1.684 -2.856 5.030 1.00 0.00 C ATOM 63 C ILE A 5 -1.529 -3.041 6.539 1.00 0.00 C ATOM 64 O ILE A 5 -1.928 -4.072 7.083 1.00 0.00 O ATOM 65 CB ILE A 5 -0.406 -3.258 4.285 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.664 -3.210 2.774 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.049 -4.659 4.710 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.606 -3.492 1.968 1.00 0.00 C ATOM 0 H ILE A 5 -1.181 -0.927 4.426 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.499 -3.500 4.698 1.00 0.00 H new ATOM 0 HB ILE A 5 0.390 -2.557 4.536 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.429 -3.941 2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.055 -2.229 2.504 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.957 -4.926 4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.248 -4.667 5.782 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.735 -5.381 4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.378 -3.448 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.363 -2.745 2.208 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.983 -4.484 2.218 1.00 0.00 H new ATOM 80 N VAL A 6 -0.954 -2.048 7.224 1.00 0.00 N ATOM 81 CA VAL A 6 -0.761 -2.112 8.669 1.00 0.00 C ATOM 82 C VAL A 6 -2.105 -2.195 9.387 1.00 0.00 C ATOM 83 O VAL A 6 -2.211 -2.847 10.421 1.00 0.00 O ATOM 84 CB VAL A 6 0.028 -0.887 9.148 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.249 -0.941 10.659 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.393 -0.832 8.459 1.00 0.00 C ATOM 0 H VAL A 6 -0.614 -1.188 6.795 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.192 -3.011 8.906 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.553 0.000 8.896 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.811 -0.062 10.976 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.715 -0.959 11.167 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.809 -1.841 10.913 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.942 0.042 8.808 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.957 -1.734 8.697 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.254 -0.765 7.380 1.00 0.00 H new ATOM 96 N LYS A 7 -3.138 -1.539 8.848 1.00 0.00 N ATOM 97 CA LYS A 7 -4.472 -1.591 9.433 1.00 0.00 C ATOM 98 C LYS A 7 -5.043 -3.008 9.394 1.00 0.00 C ATOM 99 O LYS A 7 -5.882 -3.351 10.228 1.00 0.00 O ATOM 100 CB LYS A 7 -5.398 -0.601 8.716 1.00 0.00 C ATOM 101 CG LYS A 7 -5.506 0.718 9.487 1.00 0.00 C ATOM 102 CD LYS A 7 -4.183 1.490 9.510 1.00 0.00 C ATOM 103 CE LYS A 7 -4.337 2.809 10.269 1.00 0.00 C ATOM 104 NZ LYS A 7 -4.686 2.590 11.688 1.00 0.00 N ATOM 0 H LYS A 7 -3.071 -0.967 8.007 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.399 -1.303 10.482 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.020 -0.408 7.712 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.389 -1.042 8.604 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.278 1.339 9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.822 0.513 10.510 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.410 0.882 9.981 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.855 1.688 8.490 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.407 3.374 10.207 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.110 3.413 9.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.567 3.478 12.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.675 2.276 11.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.062 1.862 12.091 1.00 0.00 H new ATOM 118 N LYS A 8 -4.601 -3.833 8.439 1.00 0.00 N ATOM 119 CA LYS A 8 -5.043 -5.220 8.355 1.00 0.00 C ATOM 120 C LYS A 8 -4.359 -6.055 9.434 1.00 0.00 C ATOM 121 O LYS A 8 -4.932 -7.034 9.909 1.00 0.00 O ATOM 122 CB LYS A 8 -4.710 -5.796 6.975 1.00 0.00 C ATOM 123 CG LYS A 8 -5.194 -4.912 5.824 1.00 0.00 C ATOM 124 CD LYS A 8 -6.707 -4.669 5.887 1.00 0.00 C ATOM 125 CE LYS A 8 -7.162 -3.813 4.704 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.924 -4.487 3.416 1.00 0.00 N ATOM 0 H LYS A 8 -3.937 -3.559 7.715 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.122 -5.251 8.507 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.631 -5.929 6.894 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.161 -6.784 6.881 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.671 -3.956 5.856 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.941 -5.382 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.235 -5.623 5.878 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.963 -4.172 6.823 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.224 -3.588 4.806 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.632 -2.861 4.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.463 -4.006 2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.910 -4.453 3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.231 -5.479 3.481 1.00 0.00 H new ATOM 140 N VAL A 9 -3.137 -5.671 9.823 1.00 0.00 N ATOM 141 CA VAL A 9 -2.383 -6.383 10.847 1.00 0.00 C ATOM 142 C VAL A 9 -2.935 -6.030 12.226 1.00 0.00 C ATOM 143 O VAL A 9 -3.079 -6.908 13.076 1.00 0.00 O ATOM 144 CB VAL A 9 -0.900 -6.009 10.743 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.095 -6.661 11.866 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.338 -6.469 9.398 1.00 0.00 C ATOM 0 H VAL A 9 -2.651 -4.862 9.436 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.482 -7.458 10.699 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.819 -4.925 10.829 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.954 -6.381 11.771 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.475 -6.323 12.830 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.189 -7.745 11.799 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.716 -6.199 9.333 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.442 -7.551 9.311 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.887 -5.986 8.590 1.00 0.00 H new ATOM 156 N VAL A 10 -3.250 -4.751 12.452 1.00 0.00 N ATOM 157 CA VAL A 10 -3.831 -4.299 13.708 1.00 0.00 C ATOM 158 C VAL A 10 -5.260 -4.819 13.835 1.00 0.00 C ATOM 159 O VAL A 10 -5.737 -5.042 14.946 1.00 0.00 O ATOM 160 CB VAL A 10 -3.800 -2.768 13.755 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.519 -2.232 14.994 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.351 -2.276 13.790 1.00 0.00 C ATOM 0 H VAL A 10 -3.108 -4.007 11.769 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.252 -4.688 14.546 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.308 -2.404 12.862 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.478 -1.143 14.996 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.560 -2.556 14.979 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.032 -2.615 15.891 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.337 -1.187 13.823 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.853 -2.672 14.675 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.829 -2.618 12.896 1.00 0.00 H new ATOM 172 N GLY A 11 -5.950 -5.018 12.709 1.00 0.00 N ATOM 173 CA GLY A 11 -7.317 -5.522 12.715 1.00 0.00 C ATOM 174 C GLY A 11 -7.383 -6.931 13.303 1.00 0.00 C ATOM 175 O GLY A 11 -8.401 -7.309 13.881 1.00 0.00 O ATOM 0 H GLY A 11 -5.577 -4.835 11.778 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.952 -4.853 13.296 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.709 -5.531 11.698 1.00 0.00 H new ATOM 179 N ALA A 12 -6.306 -7.712 13.158 1.00 0.00 N ATOM 180 CA ALA A 12 -6.235 -9.054 13.708 1.00 0.00 C ATOM 181 C ALA A 12 -6.137 -9.010 15.235 1.00 0.00 C ATOM 182 O ALA A 12 -6.556 -9.946 15.910 1.00 0.00 O ATOM 183 CB ALA A 12 -5.023 -9.772 13.118 1.00 0.00 C ATOM 0 H ALA A 12 -5.466 -7.425 12.656 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.144 -9.596 13.447 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.963 -10.781 13.527 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.124 -9.825 12.034 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.116 -9.223 13.372 1.00 0.00 H new ATOM 189 N LEU A 13 -5.583 -7.918 15.773 1.00 0.00 N ATOM 190 CA LEU A 13 -5.459 -7.706 17.209 1.00 0.00 C ATOM 191 C LEU A 13 -6.767 -7.178 17.803 1.00 0.00 C ATOM 192 O LEU A 13 -6.826 -6.869 18.991 1.00 0.00 O ATOM 193 CB LEU A 13 -4.312 -6.731 17.495 1.00 0.00 C ATOM 194 CG LEU A 13 -2.997 -7.141 16.826 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.932 -6.091 17.132 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.516 -8.501 17.335 1.00 0.00 C ATOM 0 H LEU A 13 -5.206 -7.153 15.214 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.240 -8.664 17.680 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.594 -5.736 17.150 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.160 -6.664 18.572 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.167 -7.215 15.752 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.993 -6.377 16.659 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.253 -5.124 16.746 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.788 -6.022 18.210 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.581 -8.764 16.841 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.356 -8.451 18.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.268 -9.259 17.115 1.00 0.00 H new ATOM 208 N GLY A 14 -7.816 -7.068 16.981 1.00 0.00 N ATOM 209 CA GLY A 14 -9.104 -6.538 17.408 1.00 0.00 C ATOM 210 C GLY A 14 -9.118 -5.008 17.387 1.00 0.00 C ATOM 211 O GLY A 14 -10.085 -4.395 17.830 1.00 0.00 O ATOM 0 H GLY A 14 -7.790 -7.346 16.000 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.889 -6.919 16.755 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.328 -6.891 18.415 1.00 0.00 H new HETATM 215 N NH2 A 15 -8.056 -4.386 16.879 1.00 0.00 N TER 218 NH2 A 15