USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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+ -139:sc= 0.0745 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 4 GLN : amide:sc= -0.341 K(o=-0.34,f=-3.8!) USER MOD Single : A 5 GLN : amide:sc= -0.135 K(o=-0.13,f=-3.2!) USER MOD Single : A 10 GLN : amide:sc= -0.0467 X(o=-0.047,f=-0.35) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.765 -3.879 -3.285 1.00 42.40 N ATOM 2 CA LEU A 1 3.430 -2.551 -2.781 1.00 20.42 C ATOM 3 C LEU A 1 4.687 -1.711 -2.583 1.00 2.43 C ATOM 4 O LEU A 1 5.796 -2.153 -2.882 1.00 15.32 O ATOM 5 CB LEU A 1 2.665 -2.664 -1.461 1.00 72.00 C ATOM 6 CG LEU A 1 1.479 -1.714 -1.290 1.00 31.04 C ATOM 7 CD1 LEU A 1 0.222 -2.314 -1.900 1.00 51.22 C ATOM 8 CD2 LEU A 1 1.259 -1.395 0.182 1.00 24.21 C ATOM 0 H1 LEU A 1 3.077 -4.157 -4.014 1.00 42.40 H new ATOM 0 H2 LEU A 1 4.719 -3.863 -3.698 1.00 42.40 H new ATOM 0 H3 LEU A 1 3.737 -4.564 -2.503 1.00 42.40 H new ATOM 0 HA LEU A 1 2.798 -2.057 -3.519 1.00 20.42 H new ATOM 0 HB2 LEU A 1 2.303 -3.687 -1.360 1.00 72.00 H new ATOM 0 HB3 LEU A 1 3.364 -2.491 -0.643 1.00 72.00 H new ATOM 0 HG LEU A 1 1.704 -0.785 -1.813 1.00 31.04 H new ATOM 0 HD11 LEU A 1 -0.611 -1.624 -1.769 1.00 51.22 H new ATOM 0 HD12 LEU A 1 0.382 -2.491 -2.964 1.00 51.22 H new ATOM 0 HD13 LEU A 1 -0.007 -3.258 -1.406 1.00 51.22 H new ATOM 0 HD21 LEU A 1 0.411 -0.718 0.285 1.00 24.21 H new ATOM 0 HD22 LEU A 1 1.056 -2.316 0.728 1.00 24.21 H new ATOM 0 HD23 LEU A 1 2.153 -0.922 0.589 1.00 24.21 H new ATOM 20 N GLY A 2 4.506 -0.495 -2.074 1.00 63.40 N ATOM 21 CA GLY A 2 5.635 0.387 -1.842 1.00 53.25 C ATOM 22 C GLY A 2 6.095 1.084 -3.108 1.00 30.04 C ATOM 23 O GLY A 2 6.232 0.454 -4.156 1.00 35.54 O ATOM 0 H GLY A 2 3.598 -0.106 -1.819 1.00 63.40 H new ATOM 0 HA2 GLY A 2 5.361 1.135 -1.098 1.00 53.25 H new ATOM 0 HA3 GLY A 2 6.462 -0.188 -1.426 1.00 53.25 H new ATOM 27 N GLN A 3 6.333 2.388 -3.010 1.00 72.01 N ATOM 28 CA GLN A 3 6.778 3.171 -4.157 1.00 71.40 C ATOM 29 C GLN A 3 8.260 3.510 -4.042 1.00 63.03 C ATOM 30 O GLN A 3 8.712 4.536 -4.551 1.00 23.54 O ATOM 31 CB GLN A 3 5.956 4.455 -4.274 1.00 40.42 C ATOM 32 CG GLN A 3 4.467 4.211 -4.454 1.00 74.44 C ATOM 33 CD GLN A 3 4.075 4.038 -5.909 1.00 22.02 C ATOM 34 OE1 GLN A 3 4.808 3.434 -6.693 1.00 54.43 O ATOM 35 NE2 GLN A 3 2.915 4.568 -6.277 1.00 12.42 N ATOM 0 H GLN A 3 6.225 2.924 -2.149 1.00 72.01 H new ATOM 0 HA GLN A 3 6.630 2.571 -5.055 1.00 71.40 H new ATOM 0 HB2 GLN A 3 6.111 5.058 -3.380 1.00 40.42 H new ATOM 0 HB3 GLN A 3 6.325 5.037 -5.119 1.00 40.42 H new ATOM 0 HG2 GLN A 3 4.179 3.320 -3.896 1.00 74.44 H new ATOM 0 HG3 GLN A 3 3.912 5.047 -4.029 1.00 74.44 H new ATOM 0 HE21 GLN A 3 2.339 5.060 -5.594 1.00 12.42 H new ATOM 0 HE22 GLN A 3 2.599 4.483 -7.243 1.00 12.42 H new ATOM 44 N GLN A 4 9.011 2.642 -3.371 1.00 52.23 N ATOM 45 CA GLN A 4 10.442 2.852 -3.189 1.00 63.54 C ATOM 46 C GLN A 4 11.159 1.528 -2.943 1.00 11.13 C ATOM 47 O GLN A 4 10.929 0.867 -1.930 1.00 43.23 O ATOM 48 CB GLN A 4 10.695 3.807 -2.022 1.00 41.32 C ATOM 49 CG GLN A 4 12.169 4.069 -1.759 1.00 1.43 C ATOM 50 CD GLN A 4 12.785 5.011 -2.774 1.00 40.52 C ATOM 51 OE1 GLN A 4 12.263 5.182 -3.877 1.00 23.15 O ATOM 52 NE2 GLN A 4 13.901 5.630 -2.407 1.00 43.14 N ATOM 0 H GLN A 4 8.652 1.788 -2.945 1.00 52.23 H new ATOM 0 HA GLN A 4 10.838 3.295 -4.103 1.00 63.54 H new ATOM 0 HB2 GLN A 4 10.197 4.755 -2.224 1.00 41.32 H new ATOM 0 HB3 GLN A 4 10.241 3.394 -1.121 1.00 41.32 H new ATOM 0 HG2 GLN A 4 12.287 4.490 -0.760 1.00 1.43 H new ATOM 0 HG3 GLN A 4 12.710 3.123 -1.772 1.00 1.43 H new ATOM 0 HE21 GLN A 4 14.299 5.459 -1.484 1.00 43.14 H new ATOM 0 HE22 GLN A 4 14.360 6.277 -3.048 1.00 43.14 H new ATOM 61 N GLN A 5 12.027 1.148 -3.875 1.00 12.02 N ATOM 62 CA GLN A 5 12.776 -0.098 -3.758 1.00 51.50 C ATOM 63 C GLN A 5 13.912 0.043 -2.750 1.00 34.22 C ATOM 64 O GLN A 5 14.343 1.146 -2.413 1.00 73.22 O ATOM 65 CB GLN A 5 13.336 -0.510 -5.120 1.00 74.34 C ATOM 66 CG GLN A 5 12.406 -1.416 -5.911 1.00 75.21 C ATOM 67 CD GLN A 5 11.390 -0.641 -6.727 1.00 12.23 C ATOM 68 OE1 GLN A 5 10.696 0.234 -6.207 1.00 20.43 O ATOM 69 NE2 GLN A 5 11.297 -0.958 -8.013 1.00 12.51 N ATOM 0 H GLN A 5 12.229 1.684 -4.719 1.00 12.02 H new ATOM 0 HA GLN A 5 12.094 -0.871 -3.404 1.00 51.50 H new ATOM 0 HB2 GLN A 5 13.541 0.386 -5.705 1.00 74.34 H new ATOM 0 HB3 GLN A 5 14.288 -1.020 -4.973 1.00 74.34 H new ATOM 0 HG2 GLN A 5 12.997 -2.045 -6.577 1.00 75.21 H new ATOM 0 HG3 GLN A 5 11.883 -2.082 -5.224 1.00 75.21 H new ATOM 0 HE21 GLN A 5 11.892 -1.690 -8.402 1.00 12.51 H new ATOM 0 HE22 GLN A 5 10.631 -0.470 -8.612 1.00 12.51 H new ATOM 78 N PRO A 6 14.409 -1.100 -2.255 1.00 71.40 N ATOM 79 CA PRO A 6 15.501 -1.131 -1.278 1.00 64.11 C ATOM 80 C PRO A 6 16.833 -0.700 -1.883 1.00 53.45 C ATOM 81 O PRO A 6 17.119 -0.987 -3.045 1.00 63.31 O ATOM 82 CB PRO A 6 15.558 -2.601 -0.855 1.00 72.21 C ATOM 83 CG PRO A 6 14.988 -3.350 -2.010 1.00 42.13 C ATOM 84 CD PRO A 6 13.943 -2.451 -2.612 1.00 23.24 C ATOM 0 HA PRO A 6 15.327 -0.442 -0.452 1.00 64.11 H new ATOM 0 HB2 PRO A 6 16.581 -2.914 -0.647 1.00 72.21 H new ATOM 0 HB3 PRO A 6 14.981 -2.774 0.053 1.00 72.21 H new ATOM 0 HG2 PRO A 6 15.762 -3.591 -2.739 1.00 42.13 H new ATOM 0 HG3 PRO A 6 14.550 -4.294 -1.685 1.00 42.13 H new ATOM 0 HD2 PRO A 6 13.875 -2.580 -3.692 1.00 23.24 H new ATOM 0 HD3 PRO A 6 12.953 -2.656 -2.204 1.00 23.24 H new ATOM 92 N ALA A 7 17.643 -0.008 -1.088 1.00 74.23 N ATOM 93 CA ALA A 7 18.945 0.461 -1.546 1.00 32.44 C ATOM 94 C ALA A 7 20.021 -0.594 -1.312 1.00 60.21 C ATOM 95 O ALA A 7 19.862 -1.510 -0.505 1.00 31.11 O ATOM 96 CB ALA A 7 19.315 1.759 -0.844 1.00 34.02 C ATOM 0 H ALA A 7 17.420 0.240 -0.124 1.00 74.23 H new ATOM 0 HA ALA A 7 18.881 0.646 -2.618 1.00 32.44 H new ATOM 0 HB1 ALA A 7 20.290 2.098 -1.196 1.00 34.02 H new ATOM 0 HB2 ALA A 7 18.565 2.519 -1.065 1.00 34.02 H new ATOM 0 HB3 ALA A 7 19.356 1.592 0.232 1.00 34.02 H new ATOM 102 N PRO A 8 21.144 -0.465 -2.035 1.00 34.42 N ATOM 103 CA PRO A 8 22.268 -1.399 -1.924 1.00 22.24 C ATOM 104 C PRO A 8 22.996 -1.274 -0.590 1.00 0.34 C ATOM 105 O PRO A 8 22.791 -0.327 0.170 1.00 11.03 O ATOM 106 CB PRO A 8 23.188 -0.986 -3.075 1.00 53.24 C ATOM 107 CG PRO A 8 22.866 0.448 -3.321 1.00 61.11 C ATOM 108 CD PRO A 8 21.402 0.602 -3.016 1.00 33.01 C ATOM 0 HA PRO A 8 21.941 -2.438 -1.973 1.00 22.24 H new ATOM 0 HB2 PRO A 8 24.237 -1.116 -2.810 1.00 53.24 H new ATOM 0 HB3 PRO A 8 23.006 -1.591 -3.964 1.00 53.24 H new ATOM 0 HG2 PRO A 8 23.467 1.098 -2.685 1.00 61.11 H new ATOM 0 HG3 PRO A 8 23.081 0.725 -4.353 1.00 61.11 H new ATOM 0 HD2 PRO A 8 21.178 1.587 -2.606 1.00 33.01 H new ATOM 0 HD3 PRO A 8 20.790 0.482 -3.910 1.00 33.01 H new ATOM 116 N PRO A 9 23.868 -2.250 -0.296 1.00 13.00 N ATOM 117 CA PRO A 9 24.645 -2.270 0.947 1.00 35.20 C ATOM 118 C PRO A 9 25.706 -1.177 0.985 1.00 45.42 C ATOM 119 O PRO A 9 26.720 -1.260 0.291 1.00 13.53 O ATOM 120 CB PRO A 9 25.301 -3.653 0.932 1.00 1.15 C ATOM 121 CG PRO A 9 25.373 -4.023 -0.509 1.00 5.22 C ATOM 122 CD PRO A 9 24.162 -3.409 -1.155 1.00 64.02 C ATOM 0 HA PRO A 9 24.020 -2.089 1.822 1.00 35.20 H new ATOM 0 HB2 PRO A 9 26.293 -3.626 1.384 1.00 1.15 H new ATOM 0 HB3 PRO A 9 24.713 -4.376 1.497 1.00 1.15 H new ATOM 0 HG2 PRO A 9 26.290 -3.648 -0.963 1.00 5.22 H new ATOM 0 HG3 PRO A 9 25.375 -5.106 -0.634 1.00 5.22 H new ATOM 0 HD2 PRO A 9 24.364 -3.107 -2.182 1.00 64.02 H new ATOM 0 HD3 PRO A 9 23.326 -4.108 -1.187 1.00 64.02 H new ATOM 130 N GLN A 10 25.467 -0.154 1.799 1.00 43.30 N ATOM 131 CA GLN A 10 26.404 0.956 1.926 1.00 3.20 C ATOM 132 C GLN A 10 27.780 0.460 2.359 1.00 0.40 C ATOM 133 O GLN A 10 27.896 -0.554 3.046 1.00 12.02 O ATOM 134 CB GLN A 10 25.879 1.982 2.932 1.00 41.23 C ATOM 135 CG GLN A 10 24.838 2.925 2.351 1.00 13.21 C ATOM 136 CD GLN A 10 24.933 4.325 2.926 1.00 70.14 C ATOM 137 OE1 GLN A 10 26.021 4.892 3.032 1.00 52.01 O ATOM 138 NE2 GLN A 10 23.791 4.891 3.300 1.00 63.53 N ATOM 0 H GLN A 10 24.633 -0.071 2.380 1.00 43.30 H new ATOM 0 HA GLN A 10 26.500 1.431 0.950 1.00 3.20 H new ATOM 0 HB2 GLN A 10 25.446 1.456 3.783 1.00 41.23 H new ATOM 0 HB3 GLN A 10 26.716 2.568 3.312 1.00 41.23 H new ATOM 0 HG2 GLN A 10 24.959 2.972 1.269 1.00 13.21 H new ATOM 0 HG3 GLN A 10 23.843 2.524 2.543 1.00 13.21 H new ATOM 0 HE21 GLN A 10 22.912 4.384 3.194 1.00 63.53 H new ATOM 0 HE22 GLN A 10 23.793 5.832 3.693 1.00 63.53 H new ATOM 147 N GLN A 11 28.819 1.182 1.952 1.00 50.50 N ATOM 148 CA GLN A 11 30.187 0.814 2.298 1.00 51.34 C ATOM 149 C GLN A 11 30.912 1.978 2.966 1.00 54.13 C ATOM 150 O GLN A 11 31.779 2.622 2.375 1.00 11.33 O ATOM 151 CB GLN A 11 30.950 0.373 1.048 1.00 70.15 C ATOM 152 CG GLN A 11 30.812 -1.110 0.742 1.00 11.23 C ATOM 153 CD GLN A 11 31.836 -1.596 -0.264 1.00 70.41 C ATOM 154 OE1 GLN A 11 33.014 -1.247 -0.186 1.00 63.33 O ATOM 155 NE2 GLN A 11 31.391 -2.407 -1.217 1.00 22.53 N ATOM 0 H GLN A 11 28.740 2.025 1.383 1.00 50.50 H new ATOM 0 HA GLN A 11 30.146 -0.017 3.003 1.00 51.34 H new ATOM 0 HB2 GLN A 11 30.592 0.947 0.193 1.00 70.15 H new ATOM 0 HB3 GLN A 11 32.006 0.613 1.174 1.00 70.15 H new ATOM 0 HG2 GLN A 11 30.917 -1.679 1.666 1.00 11.23 H new ATOM 0 HG3 GLN A 11 29.811 -1.306 0.359 1.00 11.23 H new ATOM 0 HE21 GLN A 11 30.406 -2.670 -1.244 1.00 22.53 H new ATOM 0 HE22 GLN A 11 32.034 -2.766 -1.922 1.00 22.53 H new ATOM 164 N PRO A 12 30.549 2.256 4.227 1.00 61.11 N ATOM 165 CA PRO A 12 31.153 3.343 5.003 1.00 52.32 C ATOM 166 C PRO A 12 32.601 3.052 5.380 1.00 63.25 C ATOM 167 O PRO A 12 32.997 1.894 5.515 1.00 73.33 O ATOM 168 CB PRO A 12 30.278 3.413 6.257 1.00 74.52 C ATOM 169 CG PRO A 12 29.703 2.045 6.394 1.00 61.13 C ATOM 170 CD PRO A 12 29.522 1.529 4.993 1.00 44.43 C ATOM 0 HA PRO A 12 31.188 4.275 4.439 1.00 52.32 H new ATOM 0 HB2 PRO A 12 30.864 3.686 7.134 1.00 74.52 H new ATOM 0 HB3 PRO A 12 29.494 4.163 6.152 1.00 74.52 H new ATOM 0 HG2 PRO A 12 30.368 1.398 6.965 1.00 61.13 H new ATOM 0 HG3 PRO A 12 28.752 2.073 6.925 1.00 61.13 H new ATOM 0 HD2 PRO A 12 29.669 0.450 4.940 1.00 44.43 H new ATOM 0 HD3 PRO A 12 28.520 1.733 4.616 1.00 44.43 H new ATOM 178 N TYR A 13 33.388 4.109 5.548 1.00 31.21 N ATOM 179 CA TYR A 13 34.794 3.966 5.908 1.00 73.24 C ATOM 180 C TYR A 13 35.054 4.502 7.312 1.00 21.31 C ATOM 181 O TYR A 13 34.137 4.956 7.993 1.00 12.53 O ATOM 182 CB TYR A 13 35.677 4.700 4.898 1.00 62.14 C ATOM 183 CG TYR A 13 36.829 3.866 4.382 1.00 55.41 C ATOM 184 CD1 TYR A 13 36.604 2.640 3.768 1.00 54.31 C ATOM 185 CD2 TYR A 13 38.141 4.304 4.509 1.00 11.22 C ATOM 186 CE1 TYR A 13 37.652 1.875 3.296 1.00 63.13 C ATOM 187 CE2 TYR A 13 39.196 3.546 4.039 1.00 54.23 C ATOM 188 CZ TYR A 13 38.946 2.332 3.433 1.00 3.30 C ATOM 189 OH TYR A 13 39.994 1.574 2.964 1.00 23.43 O ATOM 0 H TYR A 13 33.076 5.074 5.441 1.00 31.21 H new ATOM 0 HA TYR A 13 35.041 2.904 5.893 1.00 73.24 H new ATOM 0 HB2 TYR A 13 35.063 5.018 4.055 1.00 62.14 H new ATOM 0 HB3 TYR A 13 36.073 5.603 5.363 1.00 62.14 H new ATOM 0 HD1 TYR A 13 35.592 2.279 3.658 1.00 54.31 H new ATOM 0 HD2 TYR A 13 38.340 5.254 4.983 1.00 11.22 H new ATOM 0 HE1 TYR A 13 37.459 0.924 2.822 1.00 63.13 H new ATOM 0 HE2 TYR A 13 40.210 3.902 4.145 1.00 54.23 H new ATOM 0 HH TYR A 13 40.838 2.040 3.138 1.00 23.43 H new TER 199 TYR A 13