USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 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+ -120:sc= 0.112 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.055 3.528 -0.719 1.00 0.00 N ATOM 2 CA GLY A 1 1.467 3.549 0.628 1.00 0.00 C ATOM 3 C GLY A 1 1.848 2.299 1.412 1.00 0.00 C ATOM 4 O GLY A 1 2.446 1.373 0.861 1.00 0.00 O ATOM 0 H1 GLY A 1 2.678 4.352 -0.839 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.608 2.656 -0.843 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.296 3.561 -1.430 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.807 4.436 1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.382 3.619 0.554 1.00 0.00 H new ATOM 10 N LEU A 2 1.509 2.273 2.705 1.00 0.00 N ATOM 11 CA LEU A 2 1.820 1.145 3.575 1.00 0.00 C ATOM 12 C LEU A 2 0.812 1.019 4.720 1.00 0.00 C ATOM 13 O LEU A 2 0.584 -0.079 5.224 1.00 0.00 O ATOM 14 CB LEU A 2 3.235 1.346 4.128 1.00 0.00 C ATOM 15 CG LEU A 2 3.666 0.249 5.107 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.690 -1.121 4.435 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.072 0.570 5.616 1.00 0.00 C ATOM 0 H LEU A 2 1.013 3.032 3.172 1.00 0.00 H new ATOM 0 HA LEU A 2 1.762 0.221 3.000 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.940 1.380 3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.287 2.312 4.630 1.00 0.00 H new ATOM 0 HG LEU A 2 2.948 0.218 5.927 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.000 -1.876 5.158 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.694 -1.362 4.064 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.393 -1.106 3.603 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.392 -0.203 6.314 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.764 0.607 4.775 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.064 1.535 6.122 1.00 0.00 H new ATOM 29 N PHE A 3 0.205 2.133 5.142 1.00 0.00 N ATOM 30 CA PHE A 3 -0.743 2.113 6.242 1.00 0.00 C ATOM 31 C PHE A 3 -1.935 1.180 6.098 1.00 0.00 C ATOM 32 O PHE A 3 -2.456 0.684 7.099 1.00 0.00 O ATOM 33 CB PHE A 3 -1.150 3.523 6.662 1.00 0.00 C ATOM 34 CG PHE A 3 -0.144 4.178 7.572 1.00 0.00 C ATOM 35 CD1 PHE A 3 0.849 5.019 7.050 1.00 0.00 C ATOM 36 CD2 PHE A 3 -0.211 3.934 8.950 1.00 0.00 C ATOM 37 CE1 PHE A 3 1.774 5.621 7.915 1.00 0.00 C ATOM 38 CE2 PHE A 3 0.715 4.536 9.813 1.00 0.00 C ATOM 39 CZ PHE A 3 1.706 5.381 9.296 1.00 0.00 C ATOM 0 H PHE A 3 0.358 3.055 4.734 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.181 1.656 7.057 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.281 4.138 5.772 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.116 3.482 7.166 1.00 0.00 H new ATOM 0 HD1 PHE A 3 0.901 5.202 5.987 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.976 3.283 9.347 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.540 6.270 7.518 1.00 0.00 H new ATOM 0 HE2 PHE A 3 0.665 4.349 10.875 1.00 0.00 H new ATOM 0 HZ PHE A 3 2.418 5.848 9.961 1.00 0.00 H new ATOM 49 N ASP A 4 -2.374 0.930 4.865 1.00 0.00 N ATOM 50 CA ASP A 4 -3.488 0.024 4.645 1.00 0.00 C ATOM 51 C ASP A 4 -3.139 -1.414 5.022 1.00 0.00 C ATOM 52 O ASP A 4 -4.016 -2.188 5.403 1.00 0.00 O ATOM 53 CB ASP A 4 -4.000 0.128 3.205 1.00 0.00 C ATOM 54 CG ASP A 4 -4.671 1.469 2.905 1.00 0.00 C ATOM 55 OD1 ASP A 4 -5.065 1.656 1.732 1.00 0.00 O ATOM 56 OD2 ASP A 4 -4.791 2.297 3.835 1.00 0.00 O ATOM 0 H ASP A 4 -1.979 1.338 4.018 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.297 0.330 5.308 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.167 -0.017 2.518 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.711 -0.677 3.019 1.00 0.00 H new ATOM 61 N ILE A 5 -1.852 -1.765 4.910 1.00 0.00 N ATOM 62 CA ILE A 5 -1.359 -3.082 5.285 1.00 0.00 C ATOM 63 C ILE A 5 -1.168 -3.157 6.796 1.00 0.00 C ATOM 64 O ILE A 5 -1.478 -4.177 7.411 1.00 0.00 O ATOM 65 CB ILE A 5 -0.042 -3.359 4.545 1.00 0.00 C ATOM 66 CG1 ILE A 5 -0.312 -3.428 3.036 1.00 0.00 C ATOM 67 CG2 ILE A 5 0.591 -4.661 5.045 1.00 0.00 C ATOM 68 CD1 ILE A 5 0.974 -3.589 2.228 1.00 0.00 C ATOM 0 H ILE A 5 -1.129 -1.139 4.556 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.085 -3.844 5.001 1.00 0.00 H new ATOM 0 HB ILE A 5 0.660 -2.549 4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.979 -4.264 2.826 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.828 -2.522 2.719 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.523 -4.841 4.510 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.795 -4.580 6.113 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.095 -5.490 4.869 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.733 -3.633 1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.631 -2.740 2.416 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.477 -4.509 2.525 1.00 0.00 H new ATOM 80 N VAL A 6 -0.660 -2.078 7.407 1.00 0.00 N ATOM 81 CA VAL A 6 -0.431 -2.044 8.846 1.00 0.00 C ATOM 82 C VAL A 6 -1.763 -2.099 9.588 1.00 0.00 C ATOM 83 O VAL A 6 -1.879 -2.785 10.600 1.00 0.00 O ATOM 84 CB VAL A 6 0.342 -0.774 9.215 1.00 0.00 C ATOM 85 CG1 VAL A 6 0.542 -0.678 10.728 1.00 0.00 C ATOM 86 CG2 VAL A 6 1.713 -0.761 8.539 1.00 0.00 C ATOM 0 H VAL A 6 -0.402 -1.219 6.921 1.00 0.00 H new ATOM 0 HA VAL A 6 0.161 -2.911 9.139 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.246 0.077 8.871 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.093 0.232 10.965 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -0.429 -0.653 11.223 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.105 -1.544 11.076 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.246 0.149 8.814 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.287 -1.629 8.863 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.585 -0.794 7.457 1.00 0.00 H new ATOM 96 N LYS A 7 -2.777 -1.384 9.090 1.00 0.00 N ATOM 97 CA LYS A 7 -4.097 -1.371 9.709 1.00 0.00 C ATOM 98 C LYS A 7 -4.784 -2.730 9.584 1.00 0.00 C ATOM 99 O LYS A 7 -5.619 -3.069 10.421 1.00 0.00 O ATOM 100 CB LYS A 7 -4.940 -0.257 9.087 1.00 0.00 C ATOM 101 CG LYS A 7 -4.410 1.107 9.542 1.00 0.00 C ATOM 102 CD LYS A 7 -5.086 2.252 8.788 1.00 0.00 C ATOM 103 CE LYS A 7 -6.594 2.264 9.046 1.00 0.00 C ATOM 104 NZ LYS A 7 -7.249 3.379 8.342 1.00 0.00 N ATOM 0 H LYS A 7 -2.703 -0.804 8.254 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.985 -1.173 10.775 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.907 -0.327 8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.983 -0.369 9.382 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.579 1.225 10.612 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.333 1.151 9.383 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.653 3.203 9.099 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.897 2.150 7.719 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.028 1.319 8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.781 2.347 10.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.270 3.360 8.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.850 4.281 8.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.090 3.285 7.319 1.00 0.00 H new ATOM 118 N LYS A 8 -4.442 -3.510 8.553 1.00 0.00 N ATOM 119 CA LYS A 8 -4.996 -4.848 8.369 1.00 0.00 C ATOM 120 C LYS A 8 -4.402 -5.825 9.385 1.00 0.00 C ATOM 121 O LYS A 8 -5.077 -6.759 9.810 1.00 0.00 O ATOM 122 CB LYS A 8 -4.729 -5.297 6.928 1.00 0.00 C ATOM 123 CG LYS A 8 -5.276 -6.707 6.679 1.00 0.00 C ATOM 124 CD LYS A 8 -5.034 -7.151 5.235 1.00 0.00 C ATOM 125 CE LYS A 8 -5.759 -6.230 4.251 1.00 0.00 C ATOM 126 NZ LYS A 8 -5.572 -6.682 2.860 1.00 0.00 N ATOM 0 H LYS A 8 -3.779 -3.231 7.830 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.072 -4.831 8.540 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.192 -4.596 6.234 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.657 -5.279 6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.800 -7.410 7.362 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.344 -6.728 6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.965 -7.146 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.381 -8.176 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.823 -6.205 4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.385 -5.212 4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.074 -6.039 2.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.558 -6.682 2.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.951 -7.645 2.754 1.00 0.00 H new ATOM 140 N VAL A 9 -3.138 -5.615 9.774 1.00 0.00 N ATOM 141 CA VAL A 9 -2.473 -6.469 10.753 1.00 0.00 C ATOM 142 C VAL A 9 -2.984 -6.110 12.150 1.00 0.00 C ATOM 143 O VAL A 9 -3.174 -6.994 12.980 1.00 0.00 O ATOM 144 CB VAL A 9 -0.956 -6.254 10.660 1.00 0.00 C ATOM 145 CG1 VAL A 9 -0.233 -6.929 11.823 1.00 0.00 C ATOM 146 CG2 VAL A 9 -0.435 -6.848 9.353 1.00 0.00 C ATOM 0 H VAL A 9 -2.557 -4.855 9.420 1.00 0.00 H new ATOM 0 HA VAL A 9 -2.690 -7.519 10.554 1.00 0.00 H new ATOM 0 HB VAL A 9 -0.764 -5.182 10.697 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.840 -6.760 11.731 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -0.587 -6.509 12.764 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.435 -8.000 11.805 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.642 -6.695 9.288 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.652 -7.916 9.327 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.923 -6.358 8.511 1.00 0.00 H new ATOM 156 N VAL A 10 -3.214 -4.819 12.416 1.00 0.00 N ATOM 157 CA VAL A 10 -3.741 -4.379 13.704 1.00 0.00 C ATOM 158 C VAL A 10 -5.205 -4.812 13.829 1.00 0.00 C ATOM 159 O VAL A 10 -5.685 -5.048 14.936 1.00 0.00 O ATOM 160 CB VAL A 10 -3.608 -2.855 13.800 1.00 0.00 C ATOM 161 CG1 VAL A 10 -4.337 -2.313 15.031 1.00 0.00 C ATOM 162 CG2 VAL A 10 -2.135 -2.466 13.908 1.00 0.00 C ATOM 0 H VAL A 10 -3.042 -4.063 11.753 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.179 -4.833 14.521 1.00 0.00 H new ATOM 0 HB VAL A 10 -4.052 -2.429 12.900 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.225 -1.230 15.072 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.395 -2.566 14.968 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -3.911 -2.756 15.931 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.049 -1.382 13.976 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.703 -2.921 14.800 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.600 -2.818 13.026 1.00 0.00 H new ATOM 172 N GLY A 11 -5.916 -4.921 12.702 1.00 0.00 N ATOM 173 CA GLY A 11 -7.306 -5.356 12.699 1.00 0.00 C ATOM 174 C GLY A 11 -7.445 -6.791 13.196 1.00 0.00 C ATOM 175 O GLY A 11 -8.478 -7.147 13.760 1.00 0.00 O ATOM 0 H GLY A 11 -5.543 -4.711 11.776 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.897 -4.693 13.330 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.710 -5.279 11.690 1.00 0.00 H new ATOM 179 N ALA A 12 -6.414 -7.616 12.996 1.00 0.00 N ATOM 180 CA ALA A 12 -6.417 -8.990 13.477 1.00 0.00 C ATOM 181 C ALA A 12 -6.308 -9.023 15.003 1.00 0.00 C ATOM 182 O ALA A 12 -6.773 -9.968 15.636 1.00 0.00 O ATOM 183 CB ALA A 12 -5.249 -9.740 12.842 1.00 0.00 C ATOM 0 H ALA A 12 -5.564 -7.349 12.500 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.354 -9.471 13.197 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.243 -10.771 13.196 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.357 -9.730 11.757 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.312 -9.256 13.118 1.00 0.00 H new ATOM 189 N LEU A 13 -5.695 -7.991 15.593 1.00 0.00 N ATOM 190 CA LEU A 13 -5.550 -7.868 17.036 1.00 0.00 C ATOM 191 C LEU A 13 -6.822 -7.293 17.672 1.00 0.00 C ATOM 192 O LEU A 13 -6.851 -7.053 18.880 1.00 0.00 O ATOM 193 CB LEU A 13 -4.344 -6.985 17.369 1.00 0.00 C ATOM 194 CG LEU A 13 -3.057 -7.434 16.666 1.00 0.00 C ATOM 195 CD1 LEU A 13 -1.927 -6.471 17.020 1.00 0.00 C ATOM 196 CD2 LEU A 13 -2.664 -8.847 17.097 1.00 0.00 C ATOM 0 H LEU A 13 -5.285 -7.215 15.073 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.388 -8.864 17.449 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.565 -5.956 17.086 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.183 -6.991 18.447 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.232 -7.433 15.590 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.010 -6.787 16.522 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.190 -5.465 16.692 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.773 -6.472 18.099 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.748 -9.142 16.585 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.499 -8.866 18.174 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.464 -9.542 16.840 1.00 0.00 H new ATOM 208 N GLY A 14 -7.867 -7.069 16.868 1.00 0.00 N ATOM 209 CA GLY A 14 -9.111 -6.474 17.340 1.00 0.00 C ATOM 210 C GLY A 14 -9.008 -4.951 17.423 1.00 0.00 C ATOM 211 O GLY A 14 -9.917 -4.295 17.934 1.00 0.00 O ATOM 0 H GLY A 14 -7.869 -7.297 15.874 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.925 -6.749 16.668 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -9.359 -6.877 18.322 1.00 0.00 H new HETATM 215 N NH2 A 15 -7.912 -4.374 16.926 1.00 0.00 N TER 218 NH2 A 15