USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 118 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -115:sc= 0 (180deg=-0.0118) USER MOD Single : A 11 GLN : amide:sc= -0.183 K(o=-0.18,f=-0.95) USER MOD Single : A 12 MET CE :methyl -171:sc= 0 (180deg=-0.138) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 2.664 -3.891 0.683 1.00 70.20 N ATOM 19 CA ALA A 3 2.032 -4.820 1.612 1.00 61.13 C ATOM 20 C ALA A 3 1.286 -5.921 0.865 1.00 50.41 C ATOM 21 O ALA A 3 1.087 -7.017 1.391 1.00 55.44 O ATOM 22 CB ALA A 3 1.086 -4.075 2.541 1.00 34.12 C ATOM 0 HA ALA A 3 2.815 -5.288 2.208 1.00 61.13 H new ATOM 0 HB1 ALA A 3 0.621 -4.781 3.229 1.00 34.12 H new ATOM 0 HB2 ALA A 3 1.644 -3.330 3.108 1.00 34.12 H new ATOM 0 HB3 ALA A 3 0.314 -3.580 1.953 1.00 34.12 H new ATOM 28 N LEU A 4 0.875 -5.622 -0.363 1.00 20.25 N ATOM 29 CA LEU A 4 0.150 -6.587 -1.182 1.00 55.41 C ATOM 30 C LEU A 4 1.113 -7.437 -2.003 1.00 62.33 C ATOM 31 O LEU A 4 0.736 -8.482 -2.533 1.00 20.33 O ATOM 32 CB LEU A 4 -0.828 -5.864 -2.110 1.00 53.31 C ATOM 33 CG LEU A 4 -2.044 -6.672 -2.565 1.00 12.32 C ATOM 34 CD1 LEU A 4 -3.032 -6.839 -1.421 1.00 12.32 C ATOM 35 CD2 LEU A 4 -2.713 -6.003 -3.757 1.00 35.03 C ATOM 0 H LEU A 4 1.031 -4.720 -0.813 1.00 20.25 H new ATOM 0 HA LEU A 4 -0.408 -7.245 -0.516 1.00 55.41 H new ATOM 0 HB2 LEU A 4 -1.182 -4.966 -1.603 1.00 53.31 H new ATOM 0 HB3 LEU A 4 -0.283 -5.536 -2.995 1.00 53.31 H new ATOM 0 HG LEU A 4 -1.705 -7.661 -2.872 1.00 12.32 H new ATOM 0 HD11 LEU A 4 -3.891 -7.416 -1.763 1.00 12.32 H new ATOM 0 HD12 LEU A 4 -2.548 -7.362 -0.596 1.00 12.32 H new ATOM 0 HD13 LEU A 4 -3.366 -5.858 -1.083 1.00 12.32 H new ATOM 0 HD21 LEU A 4 -3.576 -6.592 -4.067 1.00 35.03 H new ATOM 0 HD22 LEU A 4 -3.039 -5.001 -3.477 1.00 35.03 H new ATOM 0 HD23 LEU A 4 -2.004 -5.936 -4.582 1.00 35.03 H new ATOM 47 N GLN A 5 2.358 -6.983 -2.103 1.00 3.05 N ATOM 48 CA GLN A 5 3.376 -7.704 -2.858 1.00 0.20 C ATOM 49 C GLN A 5 3.820 -8.959 -2.114 1.00 14.24 C ATOM 50 O GLN A 5 4.419 -9.861 -2.700 1.00 55.21 O ATOM 51 CB GLN A 5 4.582 -6.800 -3.121 1.00 55.24 C ATOM 52 CG GLN A 5 4.356 -5.796 -4.241 1.00 25.40 C ATOM 53 CD GLN A 5 4.506 -6.414 -5.617 1.00 72.42 C ATOM 54 OE1 GLN A 5 5.603 -6.803 -6.020 1.00 55.44 O ATOM 55 NE2 GLN A 5 3.400 -6.509 -6.347 1.00 24.11 N ATOM 0 H GLN A 5 2.686 -6.119 -1.671 1.00 3.05 H new ATOM 0 HA GLN A 5 2.940 -8.004 -3.811 1.00 0.20 H new ATOM 0 HB2 GLN A 5 4.829 -6.262 -2.206 1.00 55.24 H new ATOM 0 HB3 GLN A 5 5.444 -7.420 -3.368 1.00 55.24 H new ATOM 0 HG2 GLN A 5 3.358 -5.369 -4.145 1.00 25.40 H new ATOM 0 HG3 GLN A 5 5.065 -4.975 -4.136 1.00 25.40 H new ATOM 0 HE21 GLN A 5 2.512 -6.174 -5.973 1.00 24.11 H new ATOM 0 HE22 GLN A 5 3.439 -6.917 -7.281 1.00 24.11 H new ATOM 64 N ILE A 6 3.522 -9.009 -0.820 1.00 22.34 N ATOM 65 CA ILE A 6 3.890 -10.154 0.004 1.00 30.22 C ATOM 66 C ILE A 6 2.918 -11.312 -0.198 1.00 41.21 C ATOM 67 O ILE A 6 3.301 -12.416 -0.585 1.00 51.15 O ATOM 68 CB ILE A 6 3.926 -9.784 1.499 1.00 61.13 C ATOM 69 CG1 ILE A 6 5.308 -9.250 1.881 1.00 51.21 C ATOM 70 CG2 ILE A 6 3.564 -10.990 2.352 1.00 60.50 C ATOM 71 CD1 ILE A 6 5.281 -8.283 3.044 1.00 44.32 C ATOM 0 H ILE A 6 3.027 -8.271 -0.320 1.00 22.34 H new ATOM 0 HA ILE A 6 4.888 -10.461 -0.310 1.00 30.22 H new ATOM 0 HB ILE A 6 3.191 -9.000 1.682 1.00 61.13 H new ATOM 0 HG12 ILE A 6 5.957 -10.089 2.132 1.00 51.21 H new ATOM 0 HG13 ILE A 6 5.749 -8.754 1.016 1.00 51.21 H new ATOM 0 HG21 ILE A 6 3.594 -10.713 3.406 1.00 60.50 H new ATOM 0 HG22 ILE A 6 2.561 -11.330 2.095 1.00 60.50 H new ATOM 0 HG23 ILE A 6 4.278 -11.793 2.168 1.00 60.50 H new ATOM 0 HD11 ILE A 6 6.295 -7.945 3.260 1.00 44.32 H new ATOM 0 HD12 ILE A 6 4.659 -7.425 2.789 1.00 44.32 H new ATOM 0 HD13 ILE A 6 4.870 -8.781 3.922 1.00 44.32 H new ATOM 83 N PRO A 7 1.629 -11.055 0.068 1.00 32.23 N ATOM 84 CA PRO A 7 0.574 -12.063 -0.080 1.00 2.34 C ATOM 85 C PRO A 7 0.305 -12.410 -1.540 1.00 30.03 C ATOM 86 O PRO A 7 -0.310 -13.433 -1.842 1.00 22.13 O ATOM 87 CB PRO A 7 -0.650 -11.389 0.544 1.00 13.43 C ATOM 88 CG PRO A 7 -0.388 -9.928 0.410 1.00 33.22 C ATOM 89 CD PRO A 7 1.101 -9.762 0.534 1.00 41.32 C ATOM 0 HA PRO A 7 0.844 -13.008 0.391 1.00 2.34 H new ATOM 0 HB2 PRO A 7 -1.566 -11.676 0.028 1.00 13.43 H new ATOM 0 HB3 PRO A 7 -0.770 -11.675 1.589 1.00 13.43 H new ATOM 0 HG2 PRO A 7 -0.744 -9.554 -0.550 1.00 33.22 H new ATOM 0 HG3 PRO A 7 -0.909 -9.365 1.184 1.00 33.22 H new ATOM 0 HD2 PRO A 7 1.465 -8.936 -0.077 1.00 41.32 H new ATOM 0 HD3 PRO A 7 1.398 -9.554 1.562 1.00 41.32 H new ATOM 97 N PHE A 8 0.769 -11.552 -2.442 1.00 64.55 N ATOM 98 CA PHE A 8 0.578 -11.769 -3.872 1.00 10.22 C ATOM 99 C PHE A 8 1.379 -12.976 -4.351 1.00 51.12 C ATOM 100 O PHE A 8 0.974 -13.673 -5.281 1.00 45.13 O ATOM 101 CB PHE A 8 0.992 -10.523 -4.658 1.00 21.03 C ATOM 102 CG PHE A 8 0.992 -10.726 -6.146 1.00 3.30 C ATOM 103 CD1 PHE A 8 -0.077 -11.343 -6.774 1.00 53.25 C ATOM 104 CD2 PHE A 8 2.062 -10.299 -6.916 1.00 52.25 C ATOM 105 CE1 PHE A 8 -0.079 -11.531 -8.144 1.00 31.13 C ATOM 106 CE2 PHE A 8 2.065 -10.484 -8.286 1.00 63.02 C ATOM 107 CZ PHE A 8 0.993 -11.100 -8.901 1.00 31.24 C ATOM 0 H PHE A 8 1.280 -10.700 -2.209 1.00 64.55 H new ATOM 0 HA PHE A 8 -0.480 -11.965 -4.046 1.00 10.22 H new ATOM 0 HB2 PHE A 8 0.315 -9.706 -4.411 1.00 21.03 H new ATOM 0 HB3 PHE A 8 1.989 -10.218 -4.341 1.00 21.03 H new ATOM 0 HD1 PHE A 8 -0.918 -11.681 -6.187 1.00 53.25 H new ATOM 0 HD2 PHE A 8 2.903 -9.816 -6.441 1.00 52.25 H new ATOM 0 HE1 PHE A 8 -0.918 -12.015 -8.622 1.00 31.13 H new ATOM 0 HE2 PHE A 8 2.905 -10.147 -8.875 1.00 63.02 H new ATOM 0 HZ PHE A 8 0.993 -11.244 -9.971 1.00 31.24 H new ATOM 117 N ALA A 9 2.518 -13.216 -3.709 1.00 54.32 N ATOM 118 CA ALA A 9 3.375 -14.338 -4.068 1.00 61.52 C ATOM 119 C ALA A 9 2.800 -15.654 -3.555 1.00 70.44 C ATOM 120 O ALA A 9 2.967 -16.701 -4.181 1.00 22.03 O ATOM 121 CB ALA A 9 4.779 -14.126 -3.522 1.00 43.34 C ATOM 0 H ALA A 9 2.868 -12.648 -2.938 1.00 54.32 H new ATOM 0 HA ALA A 9 3.424 -14.392 -5.156 1.00 61.52 H new ATOM 0 HB1 ALA A 9 5.408 -14.972 -3.798 1.00 43.34 H new ATOM 0 HB2 ALA A 9 5.198 -13.211 -3.940 1.00 43.34 H new ATOM 0 HB3 ALA A 9 4.738 -14.043 -2.436 1.00 43.34 H new ATOM 127 N MET A 10 2.123 -15.594 -2.414 1.00 14.24 N ATOM 128 CA MET A 10 1.522 -16.782 -1.818 1.00 4.34 C ATOM 129 C MET A 10 0.148 -17.057 -2.419 1.00 40.35 C ATOM 130 O MET A 10 -0.279 -18.207 -2.513 1.00 63.22 O ATOM 131 CB MET A 10 1.404 -16.613 -0.302 1.00 32.54 C ATOM 132 CG MET A 10 2.296 -17.559 0.486 1.00 10.24 C ATOM 133 SD MET A 10 1.637 -19.235 0.562 1.00 74.35 S ATOM 134 CE MET A 10 0.412 -19.060 1.856 1.00 15.43 C ATOM 0 H MET A 10 1.976 -14.736 -1.883 1.00 14.24 H new ATOM 0 HA MET A 10 2.169 -17.633 -2.033 1.00 4.34 H new ATOM 0 HB2 MET A 10 1.655 -15.586 -0.038 1.00 32.54 H new ATOM 0 HB3 MET A 10 0.367 -16.773 -0.006 1.00 32.54 H new ATOM 0 HG2 MET A 10 3.286 -17.583 0.030 1.00 10.24 H new ATOM 0 HG3 MET A 10 2.420 -17.176 1.499 1.00 10.24 H new ATOM 0 HE1 MET A 10 0.700 -19.667 2.714 1.00 15.43 H new ATOM 0 HE2 MET A 10 0.347 -18.014 2.157 1.00 15.43 H new ATOM 0 HE3 MET A 10 -0.558 -19.392 1.486 1.00 15.43 H new ATOM 144 N GLN A 11 -0.539 -15.994 -2.825 1.00 10.41 N ATOM 145 CA GLN A 11 -1.865 -16.122 -3.417 1.00 35.15 C ATOM 146 C GLN A 11 -1.802 -16.884 -4.736 1.00 24.41 C ATOM 147 O GLN A 11 -2.775 -17.514 -5.148 1.00 34.24 O ATOM 148 CB GLN A 11 -2.483 -14.741 -3.641 1.00 43.44 C ATOM 149 CG GLN A 11 -3.808 -14.780 -4.385 1.00 63.15 C ATOM 150 CD GLN A 11 -3.694 -14.265 -5.807 1.00 35.12 C ATOM 151 OE1 GLN A 11 -2.938 -13.334 -6.083 1.00 51.44 O ATOM 152 NE2 GLN A 11 -4.448 -14.870 -6.718 1.00 23.22 N ATOM 0 H GLN A 11 -0.199 -15.035 -2.755 1.00 10.41 H new ATOM 0 HA GLN A 11 -2.491 -16.684 -2.724 1.00 35.15 H new ATOM 0 HB2 GLN A 11 -2.632 -14.258 -2.675 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -1.780 -14.124 -4.200 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -4.181 -15.804 -4.402 1.00 63.15 H new ATOM 0 HG3 GLN A 11 -4.542 -14.183 -3.844 1.00 63.15 H new ATOM 0 HE21 GLN A 11 -5.061 -15.638 -6.444 1.00 23.22 H new ATOM 0 HE22 GLN A 11 -4.414 -14.566 -7.691 1.00 23.22 H new ATOM 161 N MET A 12 -0.649 -16.822 -5.394 1.00 62.32 N ATOM 162 CA MET A 12 -0.458 -17.508 -6.667 1.00 53.01 C ATOM 163 C MET A 12 0.099 -18.911 -6.451 1.00 33.44 C ATOM 164 O MET A 12 -0.161 -19.821 -7.238 1.00 41.54 O ATOM 165 CB MET A 12 0.484 -16.706 -7.567 1.00 10.12 C ATOM 166 CG MET A 12 -0.234 -15.924 -8.655 1.00 2.01 C ATOM 167 SD MET A 12 0.853 -14.770 -9.513 1.00 4.51 S ATOM 168 CE MET A 12 0.373 -15.054 -11.215 1.00 4.40 C ATOM 0 H MET A 12 0.167 -16.304 -5.067 1.00 62.32 H new ATOM 0 HA MET A 12 -1.429 -17.593 -7.154 1.00 53.01 H new ATOM 0 HB2 MET A 12 1.058 -16.013 -6.952 1.00 10.12 H new ATOM 0 HB3 MET A 12 1.197 -17.387 -8.031 1.00 10.12 H new ATOM 0 HG2 MET A 12 -0.660 -16.621 -9.377 1.00 2.01 H new ATOM 0 HG3 MET A 12 -1.065 -15.374 -8.214 1.00 2.01 H new ATOM 0 HE1 MET A 12 1.063 -14.534 -11.879 1.00 4.40 H new ATOM 0 HE2 MET A 12 0.401 -16.123 -11.427 1.00 4.40 H new ATOM 0 HE3 MET A 12 -0.638 -14.678 -11.376 1.00 4.40 H new ATOM 178 N ALA A 13 0.865 -19.080 -5.378 1.00 65.13 N ATOM 179 CA ALA A 13 1.457 -20.373 -5.058 1.00 62.10 C ATOM 180 C ALA A 13 0.393 -21.464 -4.996 1.00 41.41 C ATOM 181 O ALA A 13 0.615 -22.587 -5.449 1.00 14.11 O ATOM 182 CB ALA A 13 2.213 -20.295 -3.740 1.00 65.41 C ATOM 0 H ALA A 13 1.090 -18.338 -4.716 1.00 65.13 H new ATOM 0 HA ALA A 13 2.158 -20.631 -5.852 1.00 62.10 H new ATOM 0 HB1 ALA A 13 2.650 -21.267 -3.513 1.00 65.41 H new ATOM 0 HB2 ALA A 13 3.005 -19.551 -3.818 1.00 65.41 H new ATOM 0 HB3 ALA A 13 1.526 -20.011 -2.943 1.00 65.41 H new ATOM 188 N TYR A 14 -0.761 -21.126 -4.433 1.00 13.34 N ATOM 189 CA TYR A 14 -1.859 -22.078 -4.309 1.00 2.43 C ATOM 190 C TYR A 14 -2.801 -21.982 -5.505 1.00 1.51 C ATOM 191 O TYR A 14 -3.440 -22.962 -5.886 1.00 61.32 O ATOM 192 CB TYR A 14 -2.634 -21.829 -3.014 1.00 2.43 C ATOM 193 CG TYR A 14 -3.855 -20.957 -3.197 1.00 53.41 C ATOM 194 CD1 TYR A 14 -3.730 -19.594 -3.441 1.00 31.35 C ATOM 195 CD2 TYR A 14 -5.134 -21.494 -3.126 1.00 74.41 C ATOM 196 CE1 TYR A 14 -4.843 -18.793 -3.608 1.00 72.31 C ATOM 197 CE2 TYR A 14 -6.253 -20.701 -3.294 1.00 20.41 C ATOM 198 CZ TYR A 14 -6.102 -19.352 -3.534 1.00 53.44 C ATOM 199 OH TYR A 14 -7.214 -18.558 -3.701 1.00 32.13 O ATOM 0 H TYR A 14 -0.961 -20.200 -4.055 1.00 13.34 H new ATOM 0 HA TYR A 14 -1.435 -23.082 -4.283 1.00 2.43 H new ATOM 0 HB2 TYR A 14 -2.942 -22.787 -2.595 1.00 2.43 H new ATOM 0 HB3 TYR A 14 -1.970 -21.362 -2.287 1.00 2.43 H new ATOM 0 HD1 TYR A 14 -2.746 -19.154 -3.501 1.00 31.35 H new ATOM 0 HD2 TYR A 14 -5.256 -22.550 -2.936 1.00 74.41 H new ATOM 0 HE1 TYR A 14 -4.728 -17.736 -3.795 1.00 72.31 H new ATOM 0 HE2 TYR A 14 -7.240 -21.136 -3.238 1.00 20.41 H new ATOM 0 HH TYR A 14 -8.022 -19.106 -3.621 1.00 32.13 H new ATOM 209 N ARG A 15 -2.881 -20.792 -6.093 1.00 23.32 N ATOM 210 CA ARG A 15 -3.744 -20.566 -7.245 1.00 75.33 C ATOM 211 C ARG A 15 -3.405 -21.532 -8.377 1.00 31.22 C ATOM 212 O ARG A 15 -4.230 -21.793 -9.253 1.00 31.33 O ATOM 213 CB ARG A 15 -3.610 -19.123 -7.735 1.00 32.21 C ATOM 214 CG ARG A 15 -4.499 -18.798 -8.925 1.00 23.45 C ATOM 215 CD ARG A 15 -4.230 -17.399 -9.455 1.00 0.20 C ATOM 216 NE ARG A 15 -3.374 -17.417 -10.638 1.00 54.14 N ATOM 217 CZ ARG A 15 -3.166 -16.357 -11.411 1.00 52.40 C ATOM 218 NH1 ARG A 15 -3.748 -15.200 -11.126 1.00 12.00 N ATOM 219 NH2 ARG A 15 -2.374 -16.452 -12.471 1.00 42.01 N ATOM 0 H ARG A 15 -2.358 -19.970 -5.790 1.00 23.32 H new ATOM 0 HA ARG A 15 -4.774 -20.743 -6.935 1.00 75.33 H new ATOM 0 HB2 ARG A 15 -3.852 -18.446 -6.916 1.00 32.21 H new ATOM 0 HB3 ARG A 15 -2.571 -18.936 -8.007 1.00 32.21 H new ATOM 0 HG2 ARG A 15 -4.329 -19.527 -9.717 1.00 23.45 H new ATOM 0 HG3 ARG A 15 -5.546 -18.883 -8.633 1.00 23.45 H new ATOM 0 HD2 ARG A 15 -5.176 -16.916 -9.699 1.00 0.20 H new ATOM 0 HD3 ARG A 15 -3.759 -16.801 -8.675 1.00 0.20 H new ATOM 0 HE ARG A 15 -2.910 -18.292 -10.884 1.00 54.14 H new ATOM 0 HH11 ARG A 15 -4.357 -15.122 -10.311 1.00 12.00 H new ATOM 0 HH12 ARG A 15 -3.587 -14.388 -11.721 1.00 12.00 H new ATOM 0 HH21 ARG A 15 -1.924 -17.340 -12.693 1.00 42.01 H new ATOM 0 HH22 ARG A 15 -2.215 -15.637 -13.064 1.00 42.01 H new ATOM 233 N PHE A 16 -2.186 -22.059 -8.352 1.00 25.41 N ATOM 234 CA PHE A 16 -1.736 -22.995 -9.376 1.00 72.20 C ATOM 235 C PHE A 16 -2.741 -24.130 -9.554 1.00 64.02 C ATOM 236 O PHE A 16 -2.735 -24.823 -10.571 1.00 3.10 O ATOM 237 CB PHE A 16 -0.365 -23.566 -9.009 1.00 43.11 C ATOM 238 CG PHE A 16 0.712 -22.523 -8.911 1.00 33.03 C ATOM 239 CD1 PHE A 16 0.589 -21.317 -9.581 1.00 42.32 C ATOM 240 CD2 PHE A 16 1.846 -22.749 -8.147 1.00 53.33 C ATOM 241 CE1 PHE A 16 1.579 -20.356 -9.493 1.00 14.21 C ATOM 242 CE2 PHE A 16 2.838 -21.791 -8.055 1.00 23.31 C ATOM 243 CZ PHE A 16 2.704 -20.593 -8.728 1.00 10.21 C ATOM 0 H PHE A 16 -1.491 -21.854 -7.634 1.00 25.41 H new ATOM 0 HA PHE A 16 -1.655 -22.453 -10.318 1.00 72.20 H new ATOM 0 HB2 PHE A 16 -0.441 -24.089 -8.056 1.00 43.11 H new ATOM 0 HB3 PHE A 16 -0.077 -24.306 -9.756 1.00 43.11 H new ATOM 0 HD1 PHE A 16 -0.290 -21.125 -10.179 1.00 42.32 H new ATOM 0 HD2 PHE A 16 1.956 -23.684 -7.618 1.00 53.33 H new ATOM 0 HE1 PHE A 16 1.473 -19.421 -10.022 1.00 14.21 H new ATOM 0 HE2 PHE A 16 3.717 -21.979 -7.457 1.00 23.31 H new ATOM 0 HZ PHE A 16 3.477 -19.843 -8.656 1.00 10.21 H new