USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 63 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 Set 1.1: A 3 GLN : amide:sc= 0.523 X(o=0.52,f=0.65) USER MOD Set 1.2: A 6 GLN : amide:sc= 0.00026 X(o=0.52,f=0.65) USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 3 3.020 2.613 7.555 1.00 42.03 N ATOM 40 CA GLN A 3 2.658 4.008 7.781 1.00 64.21 C ATOM 41 C GLN A 3 2.081 4.634 6.516 1.00 20.54 C ATOM 42 O GLN A 3 2.292 5.816 6.245 1.00 24.01 O ATOM 43 CB GLN A 3 3.877 4.804 8.249 1.00 41.11 C ATOM 44 CG GLN A 3 4.543 4.227 9.488 1.00 43.43 C ATOM 45 CD GLN A 3 5.455 5.222 10.178 1.00 41.43 C ATOM 46 OE1 GLN A 3 5.258 5.555 11.348 1.00 30.05 O ATOM 47 NE2 GLN A 3 6.460 5.703 9.456 1.00 45.30 N ATOM 0 HA GLN A 3 1.894 4.037 8.558 1.00 64.21 H new ATOM 0 HB2 GLN A 3 4.607 4.844 7.440 1.00 41.11 H new ATOM 0 HB3 GLN A 3 3.573 5.830 8.455 1.00 41.11 H new ATOM 0 HG2 GLN A 3 3.775 3.898 10.188 1.00 43.43 H new ATOM 0 HG3 GLN A 3 5.119 3.345 9.209 1.00 43.43 H new ATOM 0 HE21 GLN A 3 6.585 5.399 8.490 1.00 45.30 H new ATOM 0 HE22 GLN A 3 7.107 6.376 9.867 1.00 45.30 H new ATOM 54 N ARG A 4 1.355 3.832 5.743 1.00 61.44 N ATOM 55 CA ARG A 4 0.750 4.307 4.505 1.00 53.21 C ATOM 56 C ARG A 4 -0.649 4.860 4.761 1.00 72.32 C ATOM 57 O ARG A 4 -1.091 5.792 4.088 1.00 42.12 O ATOM 58 CB ARG A 4 0.684 3.175 3.479 1.00 53.55 C ATOM 59 CG ARG A 4 1.824 3.195 2.475 1.00 34.44 C ATOM 60 CD ARG A 4 1.388 2.653 1.124 1.00 54.12 C ATOM 61 NE ARG A 4 2.305 3.040 0.055 1.00 72.40 N ATOM 62 CZ ARG A 4 2.343 2.448 -1.133 1.00 14.11 C ATOM 63 NH1 ARG A 4 1.517 1.447 -1.404 1.00 20.22 N ATOM 64 NH2 ARG A 4 3.207 2.858 -2.053 1.00 54.05 N ATOM 0 H ARG A 4 1.172 2.851 5.953 1.00 61.44 H new ATOM 0 HA ARG A 4 1.372 5.110 4.110 1.00 53.21 H new ATOM 0 HB2 ARG A 4 0.690 2.220 4.004 1.00 53.55 H new ATOM 0 HB3 ARG A 4 -0.263 3.238 2.942 1.00 53.55 H new ATOM 0 HG2 ARG A 4 2.189 4.215 2.358 1.00 34.44 H new ATOM 0 HG3 ARG A 4 2.655 2.601 2.855 1.00 34.44 H new ATOM 0 HD2 ARG A 4 1.327 1.566 1.173 1.00 54.12 H new ATOM 0 HD3 ARG A 4 0.387 3.019 0.893 1.00 54.12 H new ATOM 0 HE ARG A 4 2.953 3.808 0.231 1.00 72.40 H new ATOM 0 HH11 ARG A 4 0.851 1.130 -0.699 1.00 20.22 H new ATOM 0 HH12 ARG A 4 1.548 0.993 -2.317 1.00 20.22 H new ATOM 0 HH21 ARG A 4 3.843 3.629 -1.848 1.00 54.05 H new ATOM 0 HH22 ARG A 4 3.235 2.402 -2.965 1.00 54.05 H new ATOM 75 N ARG A 5 -1.341 4.280 5.735 1.00 21.54 N ATOM 76 CA ARG A 5 -2.690 4.713 6.078 1.00 31.14 C ATOM 77 C ARG A 5 -2.671 5.645 7.286 1.00 53.20 C ATOM 78 O ARG A 5 -3.697 6.212 7.660 1.00 15.21 O ATOM 79 CB ARG A 5 -3.579 3.502 6.369 1.00 21.33 C ATOM 80 CG ARG A 5 -4.288 2.958 5.139 1.00 63.41 C ATOM 81 CD ARG A 5 -5.556 2.208 5.515 1.00 72.24 C ATOM 82 NE ARG A 5 -6.747 3.041 5.368 1.00 5.30 N ATOM 83 CZ ARG A 5 -7.356 3.255 4.208 1.00 13.34 C ATOM 84 NH1 ARG A 5 -6.888 2.701 3.097 1.00 23.51 N ATOM 85 NH2 ARG A 5 -8.435 4.024 4.155 1.00 45.44 N ATOM 0 H ARG A 5 -0.989 3.508 6.301 1.00 21.54 H new ATOM 0 HA ARG A 5 -3.097 5.258 5.226 1.00 31.14 H new ATOM 0 HB2 ARG A 5 -2.970 2.711 6.806 1.00 21.33 H new ATOM 0 HB3 ARG A 5 -4.324 3.780 7.115 1.00 21.33 H new ATOM 0 HG2 ARG A 5 -4.535 3.780 4.467 1.00 63.41 H new ATOM 0 HG3 ARG A 5 -3.618 2.292 4.595 1.00 63.41 H new ATOM 0 HD2 ARG A 5 -5.653 1.322 4.887 1.00 72.24 H new ATOM 0 HD3 ARG A 5 -5.480 1.862 6.546 1.00 72.24 H new ATOM 0 HE ARG A 5 -7.132 3.483 6.203 1.00 5.30 H new ATOM 0 HH11 ARG A 5 -6.058 2.109 3.133 1.00 23.51 H new ATOM 0 HH12 ARG A 5 -7.358 2.867 2.207 1.00 23.51 H new ATOM 0 HH21 ARG A 5 -8.798 4.452 5.006 1.00 45.44 H new ATOM 0 HH22 ARG A 5 -8.902 4.187 3.263 1.00 45.44 H new ATOM 96 N GLN A 6 -1.497 5.798 7.891 1.00 3.13 N ATOM 97 CA GLN A 6 -1.346 6.661 9.057 1.00 11.12 C ATOM 98 C GLN A 6 -1.791 8.085 8.742 1.00 1.34 C ATOM 99 O GLN A 6 -2.202 8.828 9.633 1.00 22.22 O ATOM 100 CB GLN A 6 0.109 6.662 9.531 1.00 12.42 C ATOM 101 CG GLN A 6 0.283 6.170 10.959 1.00 64.12 C ATOM 102 CD GLN A 6 1.676 6.430 11.499 1.00 23.31 C ATOM 103 OE1 GLN A 6 2.046 7.573 11.769 1.00 1.44 O ATOM 104 NE2 GLN A 6 2.456 5.368 11.660 1.00 3.04 N ATOM 0 H GLN A 6 -0.638 5.336 7.593 1.00 3.13 H new ATOM 0 HA GLN A 6 -1.980 6.269 9.852 1.00 11.12 H new ATOM 0 HB2 GLN A 6 0.700 6.034 8.864 1.00 12.42 H new ATOM 0 HB3 GLN A 6 0.507 7.674 9.453 1.00 12.42 H new ATOM 0 HG2 GLN A 6 -0.449 6.661 11.600 1.00 64.12 H new ATOM 0 HG3 GLN A 6 0.075 5.101 10.999 1.00 64.12 H new ATOM 0 HE21 GLN A 6 2.108 4.439 11.423 1.00 3.04 H new ATOM 0 HE22 GLN A 6 3.403 5.481 12.021 1.00 3.04 H new ATOM 111 N ARG A 7 -1.708 8.457 7.470 1.00 75.33 N ATOM 112 CA ARG A 7 -2.101 9.794 7.037 1.00 0.31 C ATOM 113 C ARG A 7 -3.620 9.914 6.958 1.00 4.24 C ATOM 114 O ARG A 7 -4.167 11.017 6.958 1.00 31.42 O ATOM 115 CB ARG A 7 -1.482 10.115 5.677 1.00 54.33 C ATOM 116 CG ARG A 7 -0.065 10.657 5.765 1.00 53.03 C ATOM 117 CD ARG A 7 0.794 10.160 4.612 1.00 1.24 C ATOM 118 NE ARG A 7 2.103 9.697 5.066 1.00 11.11 N ATOM 119 CZ ARG A 7 3.123 10.510 5.318 1.00 15.54 C ATOM 120 NH1 ARG A 7 2.985 11.819 5.162 1.00 34.41 N ATOM 121 NH2 ARG A 7 4.283 10.013 5.727 1.00 21.34 N ATOM 0 H ARG A 7 -1.372 7.852 6.720 1.00 75.33 H new ATOM 0 HA ARG A 7 -1.735 10.510 7.773 1.00 0.31 H new ATOM 0 HB2 ARG A 7 -1.479 9.212 5.066 1.00 54.33 H new ATOM 0 HB3 ARG A 7 -2.110 10.844 5.165 1.00 54.33 H new ATOM 0 HG2 ARG A 7 -0.090 11.747 5.758 1.00 53.03 H new ATOM 0 HG3 ARG A 7 0.383 10.354 6.711 1.00 53.03 H new ATOM 0 HD2 ARG A 7 0.279 9.347 4.100 1.00 1.24 H new ATOM 0 HD3 ARG A 7 0.925 10.962 3.885 1.00 1.24 H new ATOM 0 HE ARG A 7 2.241 8.695 5.197 1.00 11.11 H new ATOM 0 HH11 ARG A 7 2.094 12.204 4.848 1.00 34.41 H new ATOM 0 HH12 ARG A 7 3.770 12.441 5.356 1.00 34.41 H new ATOM 0 HH21 ARG A 7 4.392 9.006 5.848 1.00 21.34 H new ATOM 0 HH22 ARG A 7 5.066 10.638 5.920 1.00 21.34 H new ATOM 132 N ARG A 8 -4.297 8.771 6.891 1.00 63.24 N ATOM 133 CA ARG A 8 -5.752 8.749 6.810 1.00 62.25 C ATOM 134 C ARG A 8 -6.372 8.576 8.194 1.00 35.32 C ATOM 135 O ARG A 8 -7.434 9.125 8.484 1.00 13.25 O ATOM 136 CB ARG A 8 -6.216 7.621 5.887 1.00 21.30 C ATOM 137 CG ARG A 8 -6.453 8.065 4.453 1.00 21.13 C ATOM 138 CD ARG A 8 -5.767 7.137 3.462 1.00 42.14 C ATOM 139 NE ARG A 8 -5.498 7.799 2.189 1.00 72.15 N ATOM 140 CZ ARG A 8 -4.730 7.279 1.238 1.00 52.22 C ATOM 141 NH1 ARG A 8 -4.158 6.096 1.417 1.00 34.02 N ATOM 142 NH2 ARG A 8 -4.532 7.942 0.106 1.00 12.50 N ATOM 0 H ARG A 8 -3.860 7.849 6.891 1.00 63.24 H new ATOM 0 HA ARG A 8 -6.082 9.704 6.400 1.00 62.25 H new ATOM 0 HB2 ARG A 8 -5.469 6.827 5.894 1.00 21.30 H new ATOM 0 HB3 ARG A 8 -7.138 7.195 6.283 1.00 21.30 H new ATOM 0 HG2 ARG A 8 -7.524 8.088 4.250 1.00 21.13 H new ATOM 0 HG3 ARG A 8 -6.081 9.081 4.319 1.00 21.13 H new ATOM 0 HD2 ARG A 8 -4.830 6.779 3.889 1.00 42.14 H new ATOM 0 HD3 ARG A 8 -6.394 6.262 3.290 1.00 42.14 H new ATOM 0 HE ARG A 8 -5.923 8.711 2.021 1.00 72.15 H new ATOM 0 HH11 ARG A 8 -4.307 5.584 2.286 1.00 34.02 H new ATOM 0 HH12 ARG A 8 -3.569 5.699 0.685 1.00 34.02 H new ATOM 0 HH21 ARG A 8 -4.970 8.852 -0.035 1.00 12.50 H new ATOM 0 HH22 ARG A 8 -3.942 7.541 -0.623 1.00 12.50 H new ATOM 153 N GLY A 9 -5.698 7.807 9.045 1.00 64.14 N ATOM 154 CA GLY A 9 -6.198 7.575 10.388 1.00 22.22 C ATOM 155 C GLY A 9 -6.401 6.102 10.684 1.00 64.31 C ATOM 156 O GLY A 9 -7.070 5.745 11.653 1.00 21.13 O ATOM 0 H GLY A 9 -4.817 7.342 8.829 1.00 64.14 H new ATOM 0 HA2 GLY A 9 -5.498 7.995 11.111 1.00 22.22 H new ATOM 0 HA3 GLY A 9 -7.143 8.102 10.517 1.00 22.22 H new ATOM 160 N GLU A 10 -5.824 5.247 9.846 1.00 31.14 N ATOM 161 CA GLU A 10 -5.948 3.804 10.022 1.00 24.31 C ATOM 162 C GLU A 10 -4.577 3.158 10.200 1.00 3.32 C ATOM 163 O GLU A 10 -4.475 1.977 10.530 1.00 31.24 O ATOM 164 CB GLU A 10 -6.666 3.182 8.824 1.00 55.32 C ATOM 165 CG GLU A 10 -8.162 3.444 8.807 1.00 14.42 C ATOM 166 CD GLU A 10 -8.873 2.697 7.695 1.00 41.40 C ATOM 167 OE1 GLU A 10 -8.309 1.701 7.194 1.00 62.45 O ATOM 168 OE2 GLU A 10 -9.993 3.108 7.324 1.00 71.21 O ATOM 0 H GLU A 10 -5.267 5.528 9.039 1.00 31.14 H new ATOM 0 HA GLU A 10 -6.535 3.622 10.922 1.00 24.31 H new ATOM 0 HB2 GLU A 10 -6.227 3.572 7.906 1.00 55.32 H new ATOM 0 HB3 GLU A 10 -6.494 2.106 8.827 1.00 55.32 H new ATOM 0 HG2 GLU A 10 -8.589 3.152 9.766 1.00 14.42 H new ATOM 0 HG3 GLU A 10 -8.338 4.513 8.692 1.00 14.42 H new ATOM 173 N GLU A 11 -3.526 3.942 9.979 1.00 55.33 N ATOM 174 CA GLU A 11 -2.162 3.445 10.113 1.00 62.14 C ATOM 175 C GLU A 11 -1.804 2.518 8.955 1.00 75.31 C ATOM 176 O GLU A 11 -0.895 2.802 8.176 1.00 61.14 O ATOM 177 CB GLU A 11 -1.993 2.708 11.443 1.00 35.40 C ATOM 178 CG GLU A 11 -2.680 3.394 12.611 1.00 0.12 C ATOM 179 CD GLU A 11 -2.434 4.890 12.637 1.00 14.13 C ATOM 180 OE1 GLU A 11 -1.386 5.310 13.171 1.00 50.24 O ATOM 181 OE2 GLU A 11 -3.289 5.641 12.122 1.00 3.41 O ATOM 0 H GLU A 11 -3.593 4.923 9.707 1.00 55.33 H new ATOM 0 HA GLU A 11 -1.487 4.301 10.092 1.00 62.14 H new ATOM 0 HB2 GLU A 11 -2.390 1.698 11.342 1.00 35.40 H new ATOM 0 HB3 GLU A 11 -0.930 2.612 11.663 1.00 35.40 H new ATOM 0 HG2 GLU A 11 -3.753 3.207 12.557 1.00 0.12 H new ATOM 0 HG3 GLU A 11 -2.326 2.955 13.544 1.00 0.12 H new