USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 127 hydrogens (0 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 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= -0.0113 (180deg=-0.148) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 1.278 1.728 1.704 1.00 50.21 N ATOM 2 CA LEU A 1 2.028 1.914 0.466 1.00 15.43 C ATOM 3 C LEU A 1 1.962 0.663 -0.404 1.00 11.14 C ATOM 4 O LEU A 1 2.789 -0.239 -0.275 1.00 22.42 O ATOM 5 CB LEU A 1 3.485 2.258 0.777 1.00 65.34 C ATOM 6 CG LEU A 1 4.223 3.076 -0.284 1.00 72.11 C ATOM 7 CD1 LEU A 1 5.386 3.833 0.338 1.00 32.45 C ATOM 8 CD2 LEU A 1 4.711 2.174 -1.409 1.00 4.55 C ATOM 0 H1 LEU A 1 1.338 2.592 2.279 1.00 50.21 H new ATOM 0 H2 LEU A 1 0.282 1.529 1.480 1.00 50.21 H new ATOM 0 H3 LEU A 1 1.679 0.930 2.236 1.00 50.21 H new ATOM 0 HA LEU A 1 1.576 2.740 -0.084 1.00 15.43 H new ATOM 0 HB2 LEU A 1 3.515 2.809 1.717 1.00 65.34 H new ATOM 0 HB3 LEU A 1 4.031 1.328 0.935 1.00 65.34 H new ATOM 0 HG LEU A 1 3.527 3.803 -0.704 1.00 72.11 H new ATOM 0 HD11 LEU A 1 5.899 4.409 -0.432 1.00 32.45 H new ATOM 0 HD12 LEU A 1 5.011 4.508 1.107 1.00 32.45 H new ATOM 0 HD13 LEU A 1 6.083 3.125 0.786 1.00 32.45 H new ATOM 0 HD21 LEU A 1 5.234 2.773 -2.155 1.00 4.55 H new ATOM 0 HD22 LEU A 1 5.391 1.424 -1.005 1.00 4.55 H new ATOM 0 HD23 LEU A 1 3.859 1.679 -1.874 1.00 4.55 H new ATOM 20 N VAL A 2 0.974 0.617 -1.291 1.00 74.14 N ATOM 21 CA VAL A 2 0.802 -0.522 -2.185 1.00 53.15 C ATOM 22 C VAL A 2 1.092 -0.134 -3.631 1.00 72.31 C ATOM 23 O VAL A 2 0.187 -0.080 -4.464 1.00 35.44 O ATOM 24 CB VAL A 2 -0.625 -1.096 -2.096 1.00 1.43 C ATOM 25 CG1 VAL A 2 -0.732 -2.388 -2.891 1.00 2.03 C ATOM 26 CG2 VAL A 2 -1.018 -1.319 -0.643 1.00 73.24 C ATOM 0 H VAL A 2 0.280 1.355 -1.410 1.00 74.14 H new ATOM 0 HA VAL A 2 1.513 -1.284 -1.866 1.00 53.15 H new ATOM 0 HB VAL A 2 -1.317 -0.374 -2.529 1.00 1.43 H new ATOM 0 HG11 VAL A 2 -1.747 -2.778 -2.816 1.00 2.03 H new ATOM 0 HG12 VAL A 2 -0.495 -2.192 -3.937 1.00 2.03 H new ATOM 0 HG13 VAL A 2 -0.031 -3.121 -2.491 1.00 2.03 H new ATOM 0 HG21 VAL A 2 -2.029 -1.725 -0.598 1.00 73.24 H new ATOM 0 HG22 VAL A 2 -0.324 -2.022 -0.182 1.00 73.24 H new ATOM 0 HG23 VAL A 2 -0.983 -0.371 -0.107 1.00 73.24 H new ATOM 36 N ARG A 3 2.360 0.134 -3.923 1.00 3.43 N ATOM 37 CA ARG A 3 2.770 0.518 -5.268 1.00 62.12 C ATOM 38 C ARG A 3 4.000 -0.271 -5.708 1.00 20.44 C ATOM 39 O ARG A 3 4.088 -0.716 -6.852 1.00 64.23 O ATOM 40 CB ARG A 3 3.066 2.018 -5.326 1.00 60.32 C ATOM 41 CG ARG A 3 1.843 2.868 -5.630 1.00 5.32 C ATOM 42 CD ARG A 3 1.642 3.040 -7.127 1.00 70.43 C ATOM 43 NE ARG A 3 0.815 1.977 -7.693 1.00 42.25 N ATOM 44 CZ ARG A 3 0.760 1.702 -8.992 1.00 21.32 C ATOM 45 NH1 ARG A 3 1.480 2.406 -9.854 1.00 3.45 N ATOM 46 NH2 ARG A 3 -0.016 0.719 -9.430 1.00 53.14 N ATOM 0 H ARG A 3 3.122 0.092 -3.246 1.00 3.43 H new ATOM 0 HA ARG A 3 1.950 0.290 -5.949 1.00 62.12 H new ATOM 0 HB2 ARG A 3 3.490 2.333 -4.372 1.00 60.32 H new ATOM 0 HB3 ARG A 3 3.824 2.201 -6.088 1.00 60.32 H new ATOM 0 HG2 ARG A 3 0.958 2.404 -5.194 1.00 5.32 H new ATOM 0 HG3 ARG A 3 1.953 3.846 -5.162 1.00 5.32 H new ATOM 0 HD2 ARG A 3 1.175 4.005 -7.322 1.00 70.43 H new ATOM 0 HD3 ARG A 3 2.612 3.049 -7.625 1.00 70.43 H new ATOM 0 HE ARG A 3 0.249 1.415 -7.057 1.00 42.25 H new ATOM 0 HH11 ARG A 3 2.079 3.162 -9.521 1.00 3.45 H new ATOM 0 HH12 ARG A 3 1.435 2.192 -10.850 1.00 3.45 H new ATOM 0 HH21 ARG A 3 -0.571 0.174 -8.770 1.00 53.14 H new ATOM 0 HH22 ARG A 3 -0.058 0.508 -10.427 1.00 53.14 H new ATOM 60 N TYR A 4 4.946 -0.441 -4.791 1.00 3.51 N ATOM 61 CA TYR A 4 6.172 -1.173 -5.084 1.00 63.23 C ATOM 62 C TYR A 4 6.160 -2.545 -4.417 1.00 72.34 C ATOM 63 O TYR A 4 6.124 -3.576 -5.090 1.00 61.40 O ATOM 64 CB TYR A 4 7.392 -0.377 -4.616 1.00 34.22 C ATOM 65 CG TYR A 4 7.347 1.084 -5.004 1.00 35.55 C ATOM 66 CD1 TYR A 4 7.589 1.483 -6.312 1.00 2.43 C ATOM 67 CD2 TYR A 4 7.060 2.064 -4.061 1.00 62.13 C ATOM 68 CE1 TYR A 4 7.550 2.817 -6.670 1.00 72.10 C ATOM 69 CE2 TYR A 4 7.017 3.400 -4.411 1.00 22.21 C ATOM 70 CZ TYR A 4 7.263 3.771 -5.716 1.00 42.23 C ATOM 71 OH TYR A 4 7.222 5.101 -6.069 1.00 74.45 O ATOM 0 H TYR A 4 4.887 -0.082 -3.838 1.00 3.51 H new ATOM 0 HA TYR A 4 6.231 -1.314 -6.163 1.00 63.23 H new ATOM 0 HB2 TYR A 4 7.471 -0.454 -3.532 1.00 34.22 H new ATOM 0 HB3 TYR A 4 8.292 -0.828 -5.034 1.00 34.22 H new ATOM 0 HD1 TYR A 4 7.811 0.738 -7.062 1.00 2.43 H new ATOM 0 HD2 TYR A 4 6.867 1.776 -3.038 1.00 62.13 H new ATOM 0 HE1 TYR A 4 7.743 3.111 -7.691 1.00 72.10 H new ATOM 0 HE2 TYR A 4 6.792 4.149 -3.667 1.00 22.21 H new ATOM 0 HH TYR A 4 7.005 5.642 -5.281 1.00 74.45 H new ATOM 81 N THR A 5 6.189 -2.550 -3.088 1.00 71.42 N ATOM 82 CA THR A 5 6.182 -3.794 -2.328 1.00 55.03 C ATOM 83 C THR A 5 5.276 -3.687 -1.107 1.00 54.41 C ATOM 84 O THR A 5 5.040 -2.595 -0.590 1.00 2.45 O ATOM 85 CB THR A 5 7.600 -4.180 -1.869 1.00 1.13 C ATOM 86 OG1 THR A 5 7.570 -5.443 -1.195 1.00 0.14 O ATOM 87 CG2 THR A 5 8.177 -3.119 -0.943 1.00 74.04 C ATOM 0 H THR A 5 6.218 -1.706 -2.516 1.00 71.42 H new ATOM 0 HA THR A 5 5.800 -4.569 -2.993 1.00 55.03 H new ATOM 0 HB THR A 5 8.236 -4.254 -2.751 1.00 1.13 H new ATOM 0 HG1 THR A 5 8.476 -5.682 -0.908 1.00 0.14 H new ATOM 0 HG21 THR A 5 9.179 -3.414 -0.632 1.00 74.04 H new ATOM 0 HG22 THR A 5 8.226 -2.165 -1.468 1.00 74.04 H new ATOM 0 HG23 THR A 5 7.540 -3.017 -0.065 1.00 74.04 H new ATOM 95 N LYS A 6 4.770 -4.827 -0.650 1.00 14.25 N ATOM 96 CA LYS A 6 3.890 -4.862 0.513 1.00 23.31 C ATOM 97 C LYS A 6 4.558 -4.210 1.720 1.00 74.51 C ATOM 98 O LYS A 6 3.885 -3.672 2.599 1.00 14.01 O ATOM 99 CB LYS A 6 3.509 -6.307 0.846 1.00 40.50 C ATOM 100 CG LYS A 6 2.510 -6.425 1.984 1.00 22.00 C ATOM 101 CD LYS A 6 1.086 -6.207 1.501 1.00 21.01 C ATOM 102 CE LYS A 6 0.716 -4.732 1.504 1.00 43.31 C ATOM 103 NZ LYS A 6 -0.738 -4.525 1.751 1.00 44.22 N ATOM 0 H LYS A 6 4.954 -5.740 -1.067 1.00 14.25 H new ATOM 0 HA LYS A 6 2.987 -4.301 0.272 1.00 23.31 H new ATOM 0 HB2 LYS A 6 3.091 -6.778 -0.044 1.00 40.50 H new ATOM 0 HB3 LYS A 6 4.411 -6.861 1.106 1.00 40.50 H new ATOM 0 HG2 LYS A 6 2.593 -7.411 2.441 1.00 22.00 H new ATOM 0 HG3 LYS A 6 2.749 -5.694 2.756 1.00 22.00 H new ATOM 0 HD2 LYS A 6 0.977 -6.608 0.494 1.00 21.01 H new ATOM 0 HD3 LYS A 6 0.396 -6.758 2.140 1.00 21.01 H new ATOM 0 HE2 LYS A 6 1.292 -4.215 2.271 1.00 43.31 H new ATOM 0 HE3 LYS A 6 0.989 -4.287 0.547 1.00 43.31 H new ATOM 0 HZ1 LYS A 6 -0.950 -3.507 1.745 1.00 44.22 H new ATOM 0 HZ2 LYS A 6 -1.288 -4.997 1.005 1.00 44.22 H new ATOM 0 HZ3 LYS A 6 -0.994 -4.927 2.676 1.00 44.22 H new ATOM 117 N LYS A 7 5.885 -4.261 1.756 1.00 72.44 N ATOM 118 CA LYS A 7 6.644 -3.674 2.853 1.00 43.22 C ATOM 119 C LYS A 7 7.256 -2.339 2.438 1.00 71.52 C ATOM 120 O LYS A 7 6.951 -1.811 1.369 1.00 54.13 O ATOM 121 CB LYS A 7 7.747 -4.633 3.308 1.00 13.53 C ATOM 122 CG LYS A 7 7.912 -4.696 4.817 1.00 64.43 C ATOM 123 CD LYS A 7 7.511 -6.055 5.365 1.00 73.52 C ATOM 124 CE LYS A 7 6.002 -6.168 5.527 1.00 45.51 C ATOM 125 NZ LYS A 7 5.505 -5.352 6.669 1.00 23.04 N ATOM 0 H LYS A 7 6.457 -4.703 1.037 1.00 72.44 H new ATOM 0 HA LYS A 7 5.959 -3.498 3.682 1.00 43.22 H new ATOM 0 HB2 LYS A 7 7.526 -5.632 2.933 1.00 13.53 H new ATOM 0 HB3 LYS A 7 8.692 -4.326 2.860 1.00 13.53 H new ATOM 0 HG2 LYS A 7 8.949 -4.488 5.080 1.00 64.43 H new ATOM 0 HG3 LYS A 7 7.304 -3.921 5.283 1.00 64.43 H new ATOM 0 HD2 LYS A 7 7.866 -6.838 4.695 1.00 73.52 H new ATOM 0 HD3 LYS A 7 7.995 -6.217 6.328 1.00 73.52 H new ATOM 0 HE2 LYS A 7 5.513 -5.844 4.609 1.00 45.51 H new ATOM 0 HE3 LYS A 7 5.730 -7.212 5.681 1.00 45.51 H new ATOM 0 HZ1 LYS A 7 4.542 -5.655 6.919 1.00 23.04 H new ATOM 0 HZ2 LYS A 7 6.133 -5.482 7.488 1.00 23.04 H new ATOM 0 HZ3 LYS A 7 5.492 -4.348 6.399 1.00 23.04 H new ATOM 139 N VAL A 8 8.122 -1.800 3.290 1.00 62.12 N ATOM 140 CA VAL A 8 8.779 -0.529 3.010 1.00 12.31 C ATOM 141 C VAL A 8 9.525 -0.576 1.681 1.00 31.15 C ATOM 142 O VAL A 8 10.257 -1.521 1.385 1.00 14.13 O ATOM 143 CB VAL A 8 9.768 -0.150 4.128 1.00 12.25 C ATOM 144 CG1 VAL A 8 10.427 1.187 3.828 1.00 44.42 C ATOM 145 CG2 VAL A 8 9.061 -0.114 5.475 1.00 74.01 C ATOM 0 H VAL A 8 8.385 -2.224 4.180 1.00 62.12 H new ATOM 0 HA VAL A 8 7.995 0.227 2.957 1.00 12.31 H new ATOM 0 HB VAL A 8 10.548 -0.911 4.172 1.00 12.25 H new ATOM 0 HG11 VAL A 8 11.122 1.438 4.629 1.00 44.42 H new ATOM 0 HG12 VAL A 8 10.969 1.122 2.884 1.00 44.42 H new ATOM 0 HG13 VAL A 8 9.663 1.961 3.755 1.00 44.42 H new ATOM 0 HG21 VAL A 8 9.775 0.155 6.253 1.00 74.01 H new ATOM 0 HG22 VAL A 8 8.260 0.625 5.446 1.00 74.01 H new ATOM 0 HG23 VAL A 8 8.641 -1.096 5.692 1.00 74.01 H new ATOM 155 N PRO A 9 9.337 0.468 0.860 1.00 25.41 N ATOM 156 CA PRO A 9 9.985 0.569 -0.451 1.00 3.50 C ATOM 157 C PRO A 9 11.488 0.802 -0.338 1.00 40.45 C ATOM 158 O PRO A 9 11.931 1.899 0.003 1.00 32.30 O ATOM 159 CB PRO A 9 9.303 1.781 -1.091 1.00 13.13 C ATOM 160 CG PRO A 9 8.835 2.604 0.060 1.00 71.40 C ATOM 161 CD PRO A 9 8.479 1.629 1.148 1.00 21.13 C ATOM 0 HA PRO A 9 9.882 -0.350 -1.029 1.00 3.50 H new ATOM 0 HB2 PRO A 9 9.996 2.339 -1.721 1.00 13.13 H new ATOM 0 HB3 PRO A 9 8.470 1.477 -1.725 1.00 13.13 H new ATOM 0 HG2 PRO A 9 9.614 3.291 0.391 1.00 71.40 H new ATOM 0 HG3 PRO A 9 7.973 3.210 -0.218 1.00 71.40 H new ATOM 0 HD2 PRO A 9 8.679 2.041 2.137 1.00 21.13 H new ATOM 0 HD3 PRO A 9 7.422 1.364 1.120 1.00 21.13 H new ATOM 169 N GLN A 10 12.266 -0.235 -0.628 1.00 64.23 N ATOM 170 CA GLN A 10 13.720 -0.142 -0.559 1.00 71.11 C ATOM 171 C GLN A 10 14.362 -0.695 -1.827 1.00 31.50 C ATOM 172 O GLN A 10 13.674 -0.996 -2.803 1.00 24.20 O ATOM 173 CB GLN A 10 14.243 -0.898 0.663 1.00 32.35 C ATOM 174 CG GLN A 10 13.531 -0.531 1.956 1.00 64.51 C ATOM 175 CD GLN A 10 14.337 -0.894 3.188 1.00 14.53 C ATOM 176 OE1 GLN A 10 14.642 -2.063 3.423 1.00 32.10 O ATOM 177 NE2 GLN A 10 14.686 0.111 3.984 1.00 72.23 N ATOM 0 H GLN A 10 11.915 -1.149 -0.913 1.00 64.23 H new ATOM 0 HA GLN A 10 13.987 0.911 -0.468 1.00 71.11 H new ATOM 0 HB2 GLN A 10 14.136 -1.969 0.490 1.00 32.35 H new ATOM 0 HB3 GLN A 10 15.309 -0.698 0.775 1.00 32.35 H new ATOM 0 HG2 GLN A 10 13.326 0.540 1.963 1.00 64.51 H new ATOM 0 HG3 GLN A 10 12.568 -1.040 1.993 1.00 64.51 H new ATOM 0 HE21 GLN A 10 14.412 1.065 3.751 1.00 72.23 H new ATOM 0 HE22 GLN A 10 15.228 -0.072 4.828 1.00 72.23 H new ATOM 186 N VAL A 11 15.684 -0.827 -1.806 1.00 24.22 N ATOM 187 CA VAL A 11 16.420 -1.345 -2.953 1.00 74.14 C ATOM 188 C VAL A 11 15.840 -2.675 -3.423 1.00 1.13 C ATOM 189 O VAL A 11 15.890 -3.002 -4.608 1.00 40.44 O ATOM 190 CB VAL A 11 17.912 -1.536 -2.624 1.00 42.33 C ATOM 191 CG1 VAL A 11 18.667 -2.043 -3.843 1.00 44.03 C ATOM 192 CG2 VAL A 11 18.516 -0.235 -2.116 1.00 54.03 C ATOM 0 H VAL A 11 16.268 -0.582 -1.006 1.00 24.22 H new ATOM 0 HA VAL A 11 16.323 -0.607 -3.750 1.00 74.14 H new ATOM 0 HB VAL A 11 18.000 -2.283 -1.835 1.00 42.33 H new ATOM 0 HG11 VAL A 11 19.720 -2.172 -3.591 1.00 44.03 H new ATOM 0 HG12 VAL A 11 18.249 -2.999 -4.158 1.00 44.03 H new ATOM 0 HG13 VAL A 11 18.574 -1.322 -4.655 1.00 44.03 H new ATOM 0 HG21 VAL A 11 19.571 -0.388 -1.888 1.00 54.03 H new ATOM 0 HG22 VAL A 11 18.418 0.535 -2.881 1.00 54.03 H new ATOM 0 HG23 VAL A 11 17.992 0.081 -1.214 1.00 54.03 H new ATOM 202 N SER A 12 15.290 -3.438 -2.484 1.00 73.41 N ATOM 203 CA SER A 12 14.703 -4.735 -2.801 1.00 31.23 C ATOM 204 C SER A 12 13.203 -4.606 -3.051 1.00 24.52 C ATOM 205 O SER A 12 12.477 -4.012 -2.253 1.00 60.32 O ATOM 206 CB SER A 12 14.958 -5.726 -1.663 1.00 45.21 C ATOM 207 OG SER A 12 14.334 -6.971 -1.922 1.00 23.44 O ATOM 0 H SER A 12 15.238 -3.181 -1.498 1.00 73.41 H new ATOM 0 HA SER A 12 15.175 -5.107 -3.710 1.00 31.23 H new ATOM 0 HB2 SER A 12 16.031 -5.872 -1.538 1.00 45.21 H new ATOM 0 HB3 SER A 12 14.581 -5.314 -0.727 1.00 45.21 H new ATOM 0 HG SER A 12 14.513 -7.587 -1.181 1.00 23.44 H new ATOM 213 N THR A 13 12.745 -5.168 -4.165 1.00 42.14 N ATOM 214 CA THR A 13 11.333 -5.116 -4.523 1.00 3.10 C ATOM 215 C THR A 13 10.974 -6.223 -5.507 1.00 43.04 C ATOM 216 O THR A 13 11.833 -6.782 -6.190 1.00 72.20 O ATOM 217 CB THR A 13 10.960 -3.755 -5.140 1.00 11.20 C ATOM 218 OG1 THR A 13 12.094 -3.193 -5.811 1.00 33.34 O ATOM 219 CG2 THR A 13 10.469 -2.792 -4.070 1.00 2.35 C ATOM 0 H THR A 13 13.332 -5.665 -4.835 1.00 42.14 H new ATOM 0 HA THR A 13 10.768 -5.256 -3.601 1.00 3.10 H new ATOM 0 HB THR A 13 10.156 -3.915 -5.859 1.00 11.20 H new ATOM 0 HG1 THR A 13 11.848 -2.329 -6.202 1.00 33.34 H new ATOM 0 HG21 THR A 13 10.212 -1.838 -4.530 1.00 2.35 H new ATOM 0 HG22 THR A 13 9.588 -3.209 -3.582 1.00 2.35 H new ATOM 0 HG23 THR A 13 11.255 -2.638 -3.331 1.00 2.35 H new ATOM 227 N PRO A 14 9.675 -6.548 -5.585 1.00 64.42 N ATOM 228 CA PRO A 14 9.173 -7.591 -6.485 1.00 0.00 C ATOM 229 C PRO A 14 9.259 -7.182 -7.951 1.00 41.14 C ATOM 230 O PRO A 14 9.719 -6.086 -8.276 1.00 33.43 O ATOM 231 CB PRO A 14 7.711 -7.752 -6.060 1.00 24.42 C ATOM 232 CG PRO A 14 7.346 -6.441 -5.455 1.00 12.01 C ATOM 233 CD PRO A 14 8.597 -5.923 -4.801 1.00 60.31 C ATOM 0 HA PRO A 14 9.757 -8.509 -6.411 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.074 -7.985 -6.913 1.00 24.42 H new ATOM 0 HB3 PRO A 14 7.594 -8.565 -5.343 1.00 24.42 H new ATOM 0 HG2 PRO A 14 6.987 -5.747 -6.215 1.00 12.01 H new ATOM 0 HG3 PRO A 14 6.544 -6.558 -4.726 1.00 12.01 H new ATOM 0 HD2 PRO A 14 8.650 -4.835 -4.840 1.00 60.31 H new ATOM 0 HD3 PRO A 14 8.648 -6.207 -3.750 1.00 60.31 H new