USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 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 PHE N :NH3+ -138:sc= 0.0626 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.635 -0.035 0.148 1.00 0.45 N ATOM 2 CA PHE A 1 2.351 -0.019 -1.122 1.00 12.31 C ATOM 3 C PHE A 1 1.426 -0.408 -2.272 1.00 5.31 C ATOM 4 O PHE A 1 0.276 -0.792 -2.056 1.00 62.14 O ATOM 5 CB PHE A 1 3.547 -0.971 -1.070 1.00 30.55 C ATOM 6 CG PHE A 1 3.320 -2.260 -1.807 1.00 51.14 C ATOM 7 CD1 PHE A 1 2.545 -3.265 -1.251 1.00 53.34 C ATOM 8 CD2 PHE A 1 3.882 -2.466 -3.057 1.00 21.31 C ATOM 9 CE1 PHE A 1 2.333 -4.451 -1.928 1.00 24.41 C ATOM 10 CE2 PHE A 1 3.674 -3.651 -3.738 1.00 50.42 C ATOM 11 CZ PHE A 1 2.900 -4.645 -3.173 1.00 12.25 C ATOM 0 H1 PHE A 1 1.912 0.793 0.713 1.00 0.45 H new ATOM 0 H2 PHE A 1 0.611 -0.006 -0.030 1.00 0.45 H new ATOM 0 H3 PHE A 1 1.871 -0.904 0.669 1.00 0.45 H new ATOM 0 HA PHE A 1 2.711 0.995 -1.295 1.00 12.31 H new ATOM 0 HB2 PHE A 1 4.419 -0.470 -1.491 1.00 30.55 H new ATOM 0 HB3 PHE A 1 3.779 -1.193 -0.028 1.00 30.55 H new ATOM 0 HD1 PHE A 1 2.101 -3.120 -0.277 1.00 53.34 H new ATOM 0 HD2 PHE A 1 4.489 -1.692 -3.504 1.00 21.31 H new ATOM 0 HE1 PHE A 1 1.725 -5.225 -1.484 1.00 24.41 H new ATOM 0 HE2 PHE A 1 4.117 -3.799 -4.712 1.00 50.42 H new ATOM 0 HZ PHE A 1 2.738 -5.572 -3.703 1.00 12.25 H new ATOM 21 N LEU A 2 1.937 -0.305 -3.494 1.00 10.50 N ATOM 22 CA LEU A 2 1.158 -0.645 -4.680 1.00 2.33 C ATOM 23 C LEU A 2 1.681 -1.924 -5.326 1.00 13.22 C ATOM 24 O LEU A 2 2.796 -1.975 -5.845 1.00 73.44 O ATOM 25 CB LEU A 2 1.201 0.504 -5.689 1.00 12.12 C ATOM 26 CG LEU A 2 0.018 1.473 -5.653 1.00 62.23 C ATOM 27 CD1 LEU A 2 -1.252 0.782 -6.124 1.00 32.33 C ATOM 28 CD2 LEU A 2 -0.167 2.037 -4.252 1.00 40.34 C ATOM 0 H LEU A 2 2.887 0.011 -3.690 1.00 10.50 H new ATOM 0 HA LEU A 2 0.126 -0.811 -4.372 1.00 2.33 H new ATOM 0 HB2 LEU A 2 2.116 1.073 -5.523 1.00 12.12 H new ATOM 0 HB3 LEU A 2 1.267 0.079 -6.691 1.00 12.12 H new ATOM 0 HG LEU A 2 0.230 2.300 -6.331 1.00 62.23 H new ATOM 0 HD11 LEU A 2 -2.083 1.487 -6.092 1.00 32.33 H new ATOM 0 HD12 LEU A 2 -1.116 0.428 -7.146 1.00 32.33 H new ATOM 0 HD13 LEU A 2 -1.469 -0.065 -5.473 1.00 32.33 H new ATOM 0 HD21 LEU A 2 -1.013 2.724 -4.245 1.00 40.34 H new ATOM 0 HD22 LEU A 2 -0.356 1.222 -3.554 1.00 40.34 H new ATOM 0 HD23 LEU A 2 0.736 2.570 -3.952 1.00 40.34 H new ATOM 40 N PRO A 3 0.857 -2.982 -5.296 1.00 15.42 N ATOM 41 CA PRO A 3 1.213 -4.280 -5.877 1.00 11.54 C ATOM 42 C PRO A 3 1.264 -4.239 -7.400 1.00 53.41 C ATOM 43 O PRO A 3 1.542 -5.247 -8.050 1.00 23.55 O ATOM 44 CB PRO A 3 0.086 -5.201 -5.404 1.00 32.12 C ATOM 45 CG PRO A 3 -1.072 -4.294 -5.167 1.00 44.53 C ATOM 46 CD PRO A 3 -0.487 -2.992 -4.693 1.00 50.22 C ATOM 0 HA PRO A 3 2.206 -4.606 -5.569 1.00 11.54 H new ATOM 0 HB2 PRO A 3 -0.150 -5.956 -6.154 1.00 32.12 H new ATOM 0 HB3 PRO A 3 0.365 -5.733 -4.494 1.00 32.12 H new ATOM 0 HG2 PRO A 3 -1.650 -4.153 -6.080 1.00 44.53 H new ATOM 0 HG3 PRO A 3 -1.749 -4.712 -4.422 1.00 44.53 H new ATOM 0 HD2 PRO A 3 -1.082 -2.140 -5.023 1.00 50.22 H new ATOM 0 HD3 PRO A 3 -0.440 -2.945 -3.605 1.00 50.22 H new ATOM 54 N LEU A 4 0.994 -3.067 -7.965 1.00 73.00 N ATOM 55 CA LEU A 4 1.009 -2.894 -9.414 1.00 23.45 C ATOM 56 C LEU A 4 2.376 -2.413 -9.890 1.00 11.42 C ATOM 57 O LEU A 4 2.758 -2.636 -11.039 1.00 13.00 O ATOM 58 CB LEU A 4 -0.072 -1.900 -9.840 1.00 41.11 C ATOM 59 CG LEU A 4 -1.495 -2.218 -9.381 1.00 73.20 C ATOM 60 CD1 LEU A 4 -2.478 -1.205 -9.948 1.00 20.24 C ATOM 61 CD2 LEU A 4 -1.885 -3.630 -9.793 1.00 34.32 C ATOM 0 H LEU A 4 0.762 -2.223 -7.442 1.00 73.00 H new ATOM 0 HA LEU A 4 0.805 -3.861 -9.873 1.00 23.45 H new ATOM 0 HB2 LEU A 4 0.199 -0.915 -9.461 1.00 41.11 H new ATOM 0 HB3 LEU A 4 -0.069 -1.835 -10.928 1.00 41.11 H new ATOM 0 HG LEU A 4 -1.528 -2.156 -8.293 1.00 73.20 H new ATOM 0 HD11 LEU A 4 -3.486 -1.448 -9.611 1.00 20.24 H new ATOM 0 HD12 LEU A 4 -2.210 -0.206 -9.603 1.00 20.24 H new ATOM 0 HD13 LEU A 4 -2.443 -1.234 -11.037 1.00 20.24 H new ATOM 0 HD21 LEU A 4 -2.901 -3.839 -9.458 1.00 34.32 H new ATOM 0 HD22 LEU A 4 -1.835 -3.719 -10.878 1.00 34.32 H new ATOM 0 HD23 LEU A 4 -1.199 -4.344 -9.338 1.00 34.32 H new ATOM 73 N ILE A 5 3.108 -1.753 -8.999 1.00 3.11 N ATOM 74 CA ILE A 5 4.434 -1.243 -9.328 1.00 13.05 C ATOM 75 C ILE A 5 5.431 -2.382 -9.511 1.00 51.23 C ATOM 76 O ILE A 5 6.302 -2.324 -10.378 1.00 25.14 O ATOM 77 CB ILE A 5 4.956 -0.289 -8.237 1.00 42.02 C ATOM 78 CG1 ILE A 5 5.631 -1.082 -7.116 1.00 0.31 C ATOM 79 CG2 ILE A 5 3.819 0.557 -7.685 1.00 1.34 C ATOM 80 CD1 ILE A 5 6.007 -0.236 -5.920 1.00 3.23 C ATOM 0 H ILE A 5 2.806 -1.559 -8.044 1.00 3.11 H new ATOM 0 HA ILE A 5 4.338 -0.694 -10.265 1.00 13.05 H new ATOM 0 HB ILE A 5 5.696 0.377 -8.681 1.00 42.02 H new ATOM 0 HG12 ILE A 5 4.962 -1.879 -6.791 1.00 0.31 H new ATOM 0 HG13 ILE A 5 6.528 -1.560 -7.509 1.00 0.31 H new ATOM 0 HG21 ILE A 5 4.204 1.226 -6.915 1.00 1.34 H new ATOM 0 HG22 ILE A 5 3.379 1.145 -8.490 1.00 1.34 H new ATOM 0 HG23 ILE A 5 3.058 -0.093 -7.253 1.00 1.34 H new ATOM 0 HD11 ILE A 5 6.481 -0.863 -5.165 1.00 3.23 H new ATOM 0 HD12 ILE A 5 6.701 0.545 -6.230 1.00 3.23 H new ATOM 0 HD13 ILE A 5 5.110 0.221 -5.501 1.00 3.23 H new ATOM 92 N GLY A 6 5.295 -3.419 -8.690 1.00 0.31 N ATOM 93 CA GLY A 6 6.190 -4.558 -8.779 1.00 53.20 C ATOM 94 C GLY A 6 5.786 -5.528 -9.871 1.00 71.23 C ATOM 95 O GLY A 6 6.558 -6.413 -10.241 1.00 35.53 O ATOM 0 H GLY A 6 4.581 -3.491 -7.965 1.00 0.31 H new ATOM 0 HA2 GLY A 6 7.204 -4.206 -8.967 1.00 53.20 H new ATOM 0 HA3 GLY A 6 6.206 -5.079 -7.822 1.00 53.20 H new ATOM 99 N ARG A 7 4.573 -5.363 -10.388 1.00 73.32 N ATOM 100 CA ARG A 7 4.067 -6.234 -11.442 1.00 53.15 C ATOM 101 C ARG A 7 4.195 -5.565 -12.808 1.00 65.41 C ATOM 102 O ARG A 7 4.417 -6.232 -13.819 1.00 61.10 O ATOM 103 CB ARG A 7 2.604 -6.596 -11.176 1.00 65.31 C ATOM 104 CG ARG A 7 1.805 -6.869 -12.439 1.00 54.15 C ATOM 105 CD ARG A 7 1.113 -5.612 -12.943 1.00 44.53 C ATOM 106 NE ARG A 7 -0.326 -5.803 -13.098 1.00 12.14 N ATOM 107 CZ ARG A 7 -0.868 -6.594 -14.017 1.00 10.10 C ATOM 108 NH1 ARG A 7 -0.094 -7.264 -14.859 1.00 62.12 N ATOM 109 NH2 ARG A 7 -2.187 -6.716 -14.095 1.00 20.22 N ATOM 0 H ARG A 7 3.922 -4.634 -10.094 1.00 73.32 H new ATOM 0 HA ARG A 7 4.665 -7.145 -11.444 1.00 53.15 H new ATOM 0 HB2 ARG A 7 2.567 -7.477 -10.535 1.00 65.31 H new ATOM 0 HB3 ARG A 7 2.131 -5.782 -10.626 1.00 65.31 H new ATOM 0 HG2 ARG A 7 2.467 -7.256 -13.213 1.00 54.15 H new ATOM 0 HG3 ARG A 7 1.061 -7.641 -12.241 1.00 54.15 H new ATOM 0 HD2 ARG A 7 1.297 -4.793 -12.247 1.00 44.53 H new ATOM 0 HD3 ARG A 7 1.545 -5.320 -13.900 1.00 44.53 H new ATOM 0 HE ARG A 7 -0.950 -5.301 -12.466 1.00 12.14 H new ATOM 0 HH11 ARG A 7 0.920 -7.173 -14.802 1.00 62.12 H new ATOM 0 HH12 ARG A 7 -0.513 -7.871 -15.564 1.00 62.12 H new ATOM 0 HH21 ARG A 7 -2.786 -6.202 -13.449 1.00 20.22 H new ATOM 0 HH22 ARG A 7 -2.602 -7.324 -14.801 1.00 20.22 H new ATOM 123 N VAL A 8 4.054 -4.244 -12.830 1.00 44.20 N ATOM 124 CA VAL A 8 4.155 -3.485 -14.071 1.00 5.33 C ATOM 125 C VAL A 8 5.380 -3.906 -14.875 1.00 20.51 C ATOM 126 O VAL A 8 5.382 -3.839 -16.105 1.00 21.42 O ATOM 127 CB VAL A 8 4.231 -1.971 -13.798 1.00 13.33 C ATOM 128 CG1 VAL A 8 5.540 -1.616 -13.110 1.00 23.41 C ATOM 129 CG2 VAL A 8 4.070 -1.188 -15.092 1.00 51.21 C ATOM 0 H VAL A 8 3.869 -3.677 -12.003 1.00 44.20 H new ATOM 0 HA VAL A 8 3.255 -3.699 -14.647 1.00 5.33 H new ATOM 0 HB VAL A 8 3.413 -1.699 -13.131 1.00 13.33 H new ATOM 0 HG11 VAL A 8 5.575 -0.542 -12.926 1.00 23.41 H new ATOM 0 HG12 VAL A 8 5.609 -2.149 -12.162 1.00 23.41 H new ATOM 0 HG13 VAL A 8 6.376 -1.902 -13.749 1.00 23.41 H new ATOM 0 HG21 VAL A 8 4.126 -0.120 -14.881 1.00 51.21 H new ATOM 0 HG22 VAL A 8 4.865 -1.463 -15.785 1.00 51.21 H new ATOM 0 HG23 VAL A 8 3.103 -1.419 -15.539 1.00 51.21 H new ATOM 139 N LEU A 9 6.420 -4.342 -14.173 1.00 45.20 N ATOM 140 CA LEU A 9 7.653 -4.776 -14.821 1.00 60.15 C ATOM 141 C LEU A 9 7.368 -5.845 -15.872 1.00 44.41 C ATOM 142 O LEU A 9 7.928 -5.816 -16.968 1.00 73.13 O ATOM 143 CB LEU A 9 8.637 -5.316 -13.782 1.00 34.12 C ATOM 144 CG LEU A 9 9.708 -6.273 -14.305 1.00 60.31 C ATOM 145 CD1 LEU A 9 11.000 -6.110 -13.519 1.00 14.00 C ATOM 146 CD2 LEU A 9 9.218 -7.712 -14.236 1.00 34.24 C ATOM 0 H LEU A 9 6.434 -4.404 -13.155 1.00 45.20 H new ATOM 0 HA LEU A 9 8.097 -3.913 -15.317 1.00 60.15 H new ATOM 0 HB2 LEU A 9 9.135 -4.470 -13.308 1.00 34.12 H new ATOM 0 HB3 LEU A 9 8.069 -5.828 -13.005 1.00 34.12 H new ATOM 0 HG LEU A 9 9.908 -6.028 -15.348 1.00 60.31 H new ATOM 0 HD11 LEU A 9 11.751 -6.799 -13.906 1.00 14.00 H new ATOM 0 HD12 LEU A 9 11.361 -5.086 -13.620 1.00 14.00 H new ATOM 0 HD13 LEU A 9 10.816 -6.327 -12.467 1.00 14.00 H new ATOM 0 HD21 LEU A 9 9.994 -8.379 -14.612 1.00 34.24 H new ATOM 0 HD22 LEU A 9 8.989 -7.969 -13.202 1.00 34.24 H new ATOM 0 HD23 LEU A 9 8.320 -7.820 -14.844 1.00 34.24 H new ATOM 158 N SER A 10 6.494 -6.785 -15.530 1.00 75.13 N ATOM 159 CA SER A 10 6.135 -7.864 -16.443 1.00 64.14 C ATOM 160 C SER A 10 4.770 -7.610 -17.075 1.00 70.41 C ATOM 161 O SER A 10 4.507 -8.031 -18.201 1.00 53.50 O ATOM 162 CB SER A 10 6.127 -9.204 -15.705 1.00 3.00 C ATOM 163 OG SER A 10 6.666 -10.235 -16.514 1.00 34.40 O ATOM 0 H SER A 10 6.021 -6.822 -14.627 1.00 75.13 H new ATOM 0 HA SER A 10 6.882 -7.899 -17.236 1.00 64.14 H new ATOM 0 HB2 SER A 10 6.705 -9.119 -14.785 1.00 3.00 H new ATOM 0 HB3 SER A 10 5.107 -9.459 -15.418 1.00 3.00 H new ATOM 0 HG SER A 10 6.651 -11.081 -16.019 1.00 34.40 H new ATOM 169 N GLY A 11 3.904 -6.919 -16.340 1.00 71.22 N ATOM 170 CA GLY A 11 2.576 -6.621 -16.844 1.00 11.24 C ATOM 171 C GLY A 11 2.604 -5.684 -18.035 1.00 64.10 C ATOM 172 O GLY A 11 1.672 -5.664 -18.839 1.00 42.23 O ATOM 0 H GLY A 11 4.098 -6.560 -15.405 1.00 71.22 H new ATOM 0 HA2 GLY A 11 2.082 -7.550 -17.128 1.00 11.24 H new ATOM 0 HA3 GLY A 11 1.981 -6.174 -16.048 1.00 11.24 H new ATOM 176 N ILE A 12 3.675 -4.906 -18.148 1.00 43.31 N ATOM 177 CA ILE A 12 3.820 -3.962 -19.250 1.00 24.14 C ATOM 178 C ILE A 12 4.398 -4.644 -20.485 1.00 63.00 C ATOM 179 O ILE A 12 4.130 -4.236 -21.616 1.00 13.02 O ATOM 180 CB ILE A 12 4.724 -2.777 -18.861 1.00 24.53 C ATOM 181 CG1 ILE A 12 4.557 -1.630 -19.859 1.00 72.54 C ATOM 182 CG2 ILE A 12 6.178 -3.220 -18.794 1.00 23.53 C ATOM 183 CD1 ILE A 12 4.716 -0.260 -19.238 1.00 70.43 C ATOM 0 H ILE A 12 4.455 -4.910 -17.491 1.00 43.31 H new ATOM 0 HA ILE A 12 2.822 -3.587 -19.478 1.00 24.14 H new ATOM 0 HB ILE A 12 4.427 -2.421 -17.875 1.00 24.53 H new ATOM 0 HG12 ILE A 12 5.290 -1.745 -20.658 1.00 72.54 H new ATOM 0 HG13 ILE A 12 3.571 -1.700 -20.318 1.00 72.54 H new ATOM 0 HG21 ILE A 12 6.804 -2.372 -18.518 1.00 23.53 H new ATOM 0 HG22 ILE A 12 6.284 -4.008 -18.048 1.00 23.53 H new ATOM 0 HG23 ILE A 12 6.488 -3.598 -19.768 1.00 23.53 H new ATOM 0 HD11 ILE A 12 4.585 0.504 -20.004 1.00 70.43 H new ATOM 0 HD12 ILE A 12 3.966 -0.125 -18.458 1.00 70.43 H new ATOM 0 HD13 ILE A 12 5.712 -0.171 -18.803 1.00 70.43 H new ATOM 195 N LEU A 13 5.192 -5.686 -20.262 1.00 52.21 N ATOM 196 CA LEU A 13 5.807 -6.427 -21.358 1.00 21.24 C ATOM 197 C LEU A 13 4.761 -6.851 -22.384 1.00 11.15 C ATOM 198 O LEU A 13 4.652 -6.257 -23.456 1.00 45.11 O ATOM 199 CB LEU A 13 6.538 -7.658 -20.819 1.00 71.41 C ATOM 200 CG LEU A 13 7.784 -8.091 -21.593 1.00 32.13 C ATOM 201 CD1 LEU A 13 8.983 -7.247 -21.189 1.00 53.21 C ATOM 202 CD2 LEU A 13 8.068 -9.568 -21.363 1.00 71.32 C ATOM 0 H LEU A 13 5.425 -6.037 -19.333 1.00 52.21 H new ATOM 0 HA LEU A 13 6.525 -5.771 -21.850 1.00 21.24 H new ATOM 0 HB2 LEU A 13 6.826 -7.461 -19.786 1.00 71.41 H new ATOM 0 HB3 LEU A 13 5.837 -8.493 -20.801 1.00 71.41 H new ATOM 0 HG LEU A 13 7.599 -7.938 -22.656 1.00 32.13 H new ATOM 0 HD11 LEU A 13 9.860 -7.569 -21.750 1.00 53.21 H new ATOM 0 HD12 LEU A 13 8.779 -6.198 -21.405 1.00 53.21 H new ATOM 0 HD13 LEU A 13 9.170 -7.368 -20.122 1.00 53.21 H new ATOM 0 HD21 LEU A 13 8.958 -9.859 -21.921 1.00 71.32 H new ATOM 0 HD22 LEU A 13 8.232 -9.746 -20.300 1.00 71.32 H new ATOM 0 HD23 LEU A 13 7.218 -10.159 -21.703 1.00 71.32 H new TER 214 LEU A 13