USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 hydrogens (5 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 3 TYR OH : rot 107:sc= 1.16! USER MOD Single : A 7 HIS : no HD1:sc= -15.4! C(o=-15!,f=-11!) USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= -0.89 (180deg=-1.96!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.710 -7.352 3.155 1.00 0.00 C HETATM 2 O ACE A 0 -2.821 -6.867 3.240 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.479 -8.845 3.381 1.00 0.00 C HETATM 0 H1 ACE A 0 -1.054 -9.288 2.480 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.789 -8.985 4.214 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.428 -9.329 3.611 1.00 0.00 H new ATOM 7 N ILE A 1 -0.672 -6.616 2.867 1.00 0.00 N ATOM 8 CA ILE A 1 -0.849 -5.156 2.639 1.00 0.00 C ATOM 9 C ILE A 1 -2.031 -4.918 1.698 1.00 0.00 C ATOM 10 O ILE A 1 -3.130 -4.633 2.128 1.00 0.00 O ATOM 11 CB ILE A 1 0.475 -4.679 2.021 1.00 0.00 C ATOM 12 CG1 ILE A 1 1.407 -4.239 3.155 1.00 0.00 C ATOM 13 CG2 ILE A 1 0.236 -3.499 1.058 1.00 0.00 C ATOM 14 CD1 ILE A 1 2.626 -3.521 2.581 1.00 0.00 C ATOM 0 H ILE A 1 0.284 -6.960 2.780 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.069 -4.609 3.556 1.00 0.00 H new ATOM 0 HB ILE A 1 0.923 -5.494 1.453 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.874 -3.578 3.839 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.725 -5.107 3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.187 -3.178 0.633 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.433 -3.813 0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.216 -2.670 1.603 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.283 -3.212 3.394 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.165 -4.195 1.915 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.302 -2.643 2.023 1.00 0.00 H new ATOM 26 N ASP A 2 -1.803 -5.027 0.420 1.00 0.00 N ATOM 27 CA ASP A 2 -2.894 -4.793 -0.564 1.00 0.00 C ATOM 28 C ASP A 2 -3.398 -3.353 -0.458 1.00 0.00 C ATOM 29 O ASP A 2 -3.209 -2.550 -1.350 1.00 0.00 O ATOM 30 CB ASP A 2 -3.996 -5.783 -0.186 1.00 0.00 C ATOM 31 CG ASP A 2 -4.941 -5.973 -1.373 1.00 0.00 C ATOM 32 OD1 ASP A 2 -4.571 -5.583 -2.468 1.00 0.00 O ATOM 33 OD2 ASP A 2 -6.019 -6.507 -1.167 1.00 0.00 O ATOM 0 H ASP A 2 -0.900 -5.270 0.012 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.561 -4.937 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.558 -6.739 0.100 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.550 -5.415 0.678 1.00 0.00 H new ATOM 38 N TYR A 3 -4.047 -3.025 0.621 1.00 0.00 N ATOM 39 CA TYR A 3 -4.575 -1.643 0.779 1.00 0.00 C ATOM 40 C TYR A 3 -3.461 -0.637 1.127 1.00 0.00 C ATOM 41 O TYR A 3 -3.317 0.352 0.447 1.00 0.00 O ATOM 42 CB TYR A 3 -5.635 -1.741 1.884 1.00 0.00 C ATOM 43 CG TYR A 3 -4.989 -1.981 3.224 1.00 0.00 C ATOM 44 CD1 TYR A 3 -4.718 -3.286 3.649 1.00 0.00 C ATOM 45 CD2 TYR A 3 -4.670 -0.894 4.045 1.00 0.00 C ATOM 46 CE1 TYR A 3 -4.128 -3.502 4.899 1.00 0.00 C ATOM 47 CE2 TYR A 3 -4.079 -1.110 5.293 1.00 0.00 C ATOM 48 CZ TYR A 3 -3.809 -2.414 5.719 1.00 0.00 C ATOM 49 OH TYR A 3 -3.230 -2.627 6.954 1.00 0.00 O ATOM 0 H TYR A 3 -4.235 -3.654 1.401 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.003 -1.267 -0.150 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.220 -0.822 1.916 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.328 -2.552 1.659 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.964 -4.124 3.014 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.880 0.112 3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.919 -4.508 5.231 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.831 -0.271 5.927 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.285 -2.369 6.921 1.00 0.00 H new ATOM 59 N TRP A 4 -2.685 -0.886 2.166 1.00 0.00 N ATOM 60 CA TRP A 4 -1.576 0.056 2.578 1.00 0.00 C ATOM 61 C TRP A 4 -1.231 1.038 1.455 1.00 0.00 C ATOM 62 O TRP A 4 -1.257 2.241 1.629 1.00 0.00 O ATOM 63 CB TRP A 4 -0.361 -0.836 2.844 1.00 0.00 C ATOM 64 CG TRP A 4 -0.513 -1.593 4.128 1.00 0.00 C ATOM 65 CD1 TRP A 4 -1.398 -2.588 4.358 1.00 0.00 C ATOM 66 CD2 TRP A 4 0.253 -1.446 5.355 1.00 0.00 C ATOM 67 NE1 TRP A 4 -1.228 -3.050 5.650 1.00 0.00 N ATOM 68 CE2 TRP A 4 -0.225 -2.374 6.306 1.00 0.00 C ATOM 69 CE3 TRP A 4 1.303 -0.598 5.729 1.00 0.00 C ATOM 70 CZ2 TRP A 4 0.321 -2.459 7.586 1.00 0.00 C ATOM 71 CZ3 TRP A 4 1.859 -0.677 7.016 1.00 0.00 C ATOM 72 CH2 TRP A 4 1.367 -1.605 7.945 1.00 0.00 C ATOM 0 H TRP A 4 -2.773 -1.714 2.755 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.874 0.645 3.446 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.234 -1.537 2.019 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.540 -0.224 2.884 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.121 -2.962 3.648 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.779 -3.801 6.066 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.688 0.122 5.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.061 -3.179 8.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.670 -0.019 7.292 1.00 0.00 H new ATOM 0 HH2 TRP A 4 1.795 -1.659 8.935 1.00 0.00 H new ATOM 83 N LEU A 5 -0.907 0.517 0.307 1.00 0.00 N ATOM 84 CA LEU A 5 -0.553 1.375 -0.859 1.00 0.00 C ATOM 85 C LEU A 5 -1.420 2.642 -0.897 1.00 0.00 C ATOM 86 O LEU A 5 -0.917 3.743 -1.001 1.00 0.00 O ATOM 87 CB LEU A 5 -0.829 0.469 -2.065 1.00 0.00 C ATOM 88 CG LEU A 5 -1.088 1.299 -3.323 1.00 0.00 C ATOM 89 CD1 LEU A 5 0.216 1.952 -3.786 1.00 0.00 C ATOM 90 CD2 LEU A 5 -1.617 0.375 -4.423 1.00 0.00 C ATOM 0 H LEU A 5 -0.872 -0.486 0.123 1.00 0.00 H new ATOM 0 HA LEU A 5 0.476 1.733 -0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.021 -0.193 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.691 -0.165 -1.859 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.820 2.078 -3.108 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.029 2.543 -4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.598 2.600 -2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.951 1.179 -4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.806 0.955 -5.326 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.878 -0.397 -4.636 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.544 -0.092 -4.091 1.00 0.00 H new ATOM 102 N ALA A 6 -2.716 2.500 -0.824 1.00 0.00 N ATOM 103 CA ALA A 6 -3.604 3.701 -0.869 1.00 0.00 C ATOM 104 C ALA A 6 -3.867 4.244 0.540 1.00 0.00 C ATOM 105 O ALA A 6 -4.680 5.128 0.730 1.00 0.00 O ATOM 106 CB ALA A 6 -4.907 3.200 -1.493 1.00 0.00 C ATOM 0 H ALA A 6 -3.199 1.606 -0.735 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.154 4.516 -1.436 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.617 4.024 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.706 2.809 -2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.328 2.410 -0.871 1.00 0.00 H new ATOM 112 N HIS A 7 -3.204 3.716 1.531 1.00 0.00 N ATOM 113 CA HIS A 7 -3.440 4.199 2.921 1.00 0.00 C ATOM 114 C HIS A 7 -2.131 4.703 3.535 1.00 0.00 C ATOM 115 O HIS A 7 -2.073 5.051 4.697 1.00 0.00 O ATOM 116 CB HIS A 7 -3.962 2.977 3.687 1.00 0.00 C ATOM 117 CG HIS A 7 -5.042 2.286 2.891 1.00 0.00 C ATOM 118 ND1 HIS A 7 -6.255 1.909 3.454 1.00 0.00 N ATOM 119 CD2 HIS A 7 -5.104 1.882 1.579 1.00 0.00 C ATOM 120 CE1 HIS A 7 -6.980 1.308 2.489 1.00 0.00 C ATOM 121 NE2 HIS A 7 -6.323 1.271 1.333 1.00 0.00 N ATOM 0 H HIS A 7 -2.511 2.973 1.440 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.146 5.029 2.955 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.144 2.284 3.882 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.355 3.286 4.655 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.320 2.020 0.849 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.972 0.906 2.636 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.648 0.876 0.451 1.00 0.00 H new ATOM 130 N LYS A 8 -1.081 4.746 2.761 1.00 0.00 N ATOM 131 CA LYS A 8 0.223 5.230 3.299 1.00 0.00 C ATOM 132 C LYS A 8 0.507 6.648 2.795 1.00 0.00 C ATOM 133 O LYS A 8 -0.395 7.389 2.460 1.00 0.00 O ATOM 134 CB LYS A 8 1.264 4.249 2.758 1.00 0.00 C ATOM 135 CG LYS A 8 0.975 2.846 3.298 1.00 0.00 C ATOM 136 CD LYS A 8 1.836 2.589 4.536 1.00 0.00 C ATOM 137 CE LYS A 8 3.148 1.922 4.117 1.00 0.00 C ATOM 138 NZ LYS A 8 4.026 3.044 3.680 1.00 0.00 N ATOM 0 H LYS A 8 -1.069 4.467 1.780 1.00 0.00 H new ATOM 0 HA LYS A 8 0.232 5.272 4.388 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.241 4.242 1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.265 4.565 3.054 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.081 2.752 3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.187 2.099 2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.041 3.528 5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.300 1.951 5.239 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.593 1.371 4.946 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.988 1.208 3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.020 2.742 3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.784 3.315 2.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.887 3.859 4.311 1.00 0.00 H new ATOM 152 N ALA A 9 1.753 7.030 2.739 1.00 0.00 N ATOM 153 CA ALA A 9 2.091 8.399 2.255 1.00 0.00 C ATOM 154 C ALA A 9 1.355 8.694 0.945 1.00 0.00 C ATOM 155 O ALA A 9 1.819 8.361 -0.127 1.00 0.00 O ATOM 156 CB ALA A 9 3.603 8.377 2.027 1.00 0.00 C ATOM 0 H ALA A 9 2.551 6.454 3.007 1.00 0.00 H new ATOM 0 HA ALA A 9 1.797 9.172 2.965 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.931 9.353 1.668 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.109 8.146 2.964 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.848 7.617 1.285 1.00 0.00 H new ATOM 162 N LEU A 10 0.211 9.317 1.023 1.00 0.00 N ATOM 163 CA LEU A 10 -0.553 9.633 -0.218 1.00 0.00 C ATOM 164 C LEU A 10 -1.686 10.614 0.093 1.00 0.00 C ATOM 165 O LEU A 10 -2.666 10.267 0.722 1.00 0.00 O ATOM 166 CB LEU A 10 -1.118 8.291 -0.686 1.00 0.00 C ATOM 167 CG LEU A 10 -0.676 8.024 -2.125 1.00 0.00 C ATOM 168 CD1 LEU A 10 0.095 6.705 -2.186 1.00 0.00 C ATOM 169 CD2 LEU A 10 -1.908 7.935 -3.028 1.00 0.00 C ATOM 0 H LEU A 10 -0.228 9.621 1.892 1.00 0.00 H new ATOM 0 HA LEU A 10 0.071 10.101 -0.980 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.770 7.491 -0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.206 8.302 -0.625 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.033 8.837 -2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.410 6.515 -3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.973 6.766 -1.542 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.547 5.892 -1.847 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.594 7.745 -4.054 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.550 7.122 -2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.459 8.875 -2.986 1.00 0.00 H new ATOM 181 N ALA A 11 -1.560 11.838 -0.342 1.00 0.00 N ATOM 182 CA ALA A 11 -2.630 12.839 -0.071 1.00 0.00 C ATOM 183 C ALA A 11 -3.667 12.825 -1.199 1.00 0.00 C ATOM 184 O ALA A 11 -3.372 12.438 -2.313 1.00 0.00 O ATOM 185 CB ALA A 11 -1.910 14.187 -0.024 1.00 0.00 C ATOM 0 H ALA A 11 -0.763 12.188 -0.873 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.165 12.629 0.855 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.633 14.979 0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.163 14.173 0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.420 14.371 -0.980 1.00 0.00 H new HETATM 191 N NH2 A 12 -4.882 13.233 -0.955 1.00 0.00 N TER 194 NH2 A 12