USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 114 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 ARG N :NH3+ -176:sc= -0.191 (180deg=-0.229) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -59:sc= 0.217 USER MOD Single : A 9 LYS NZ :NH3+ 160:sc= -0.0121 (180deg=-0.144) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.329 0.000 0.000 1.00 3.25 N ATOM 2 CA ARG A 1 2.093 0.000 -1.242 1.00 74.21 C ATOM 3 C ARG A 1 2.777 -1.347 -1.459 1.00 41.41 C ATOM 4 O ARG A 1 3.352 -1.598 -2.518 1.00 14.30 O ATOM 5 CB ARG A 1 3.138 1.117 -1.223 1.00 24.25 C ATOM 6 CG ARG A 1 3.184 1.930 -2.506 1.00 33.23 C ATOM 7 CD ARG A 1 3.020 3.416 -2.231 1.00 45.24 C ATOM 8 NE ARG A 1 1.623 3.836 -2.306 1.00 22.42 N ATOM 9 CZ ARG A 1 0.962 3.989 -3.449 1.00 4.12 C ATOM 10 NH1 ARG A 1 1.568 3.757 -4.605 1.00 14.31 N ATOM 11 NH2 ARG A 1 -0.308 4.374 -3.436 1.00 41.41 N ATOM 0 H1 ARG A 1 0.818 0.901 0.093 1.00 3.25 H new ATOM 0 H2 ARG A 1 0.647 -0.785 -0.012 1.00 3.25 H new ATOM 0 H3 ARG A 1 1.976 -0.116 0.806 1.00 3.25 H new ATOM 0 HA ARG A 1 1.400 0.174 -2.065 1.00 74.21 H new ATOM 0 HB2 ARG A 1 2.929 1.785 -0.387 1.00 24.25 H new ATOM 0 HB3 ARG A 1 4.121 0.681 -1.044 1.00 24.25 H new ATOM 0 HG2 ARG A 1 4.132 1.756 -3.014 1.00 33.23 H new ATOM 0 HG3 ARG A 1 2.395 1.594 -3.179 1.00 33.23 H new ATOM 0 HD2 ARG A 1 3.415 3.647 -1.242 1.00 45.24 H new ATOM 0 HD3 ARG A 1 3.609 3.985 -2.951 1.00 45.24 H new ATOM 0 HE ARG A 1 1.128 4.022 -1.434 1.00 22.42 H new ATOM 0 HH11 ARG A 1 2.544 3.460 -4.619 1.00 14.31 H new ATOM 0 HH12 ARG A 1 1.058 3.875 -5.481 1.00 14.31 H new ATOM 0 HH21 ARG A 1 -0.778 4.553 -2.548 1.00 41.41 H new ATOM 0 HH22 ARG A 1 -0.814 4.491 -4.314 1.00 41.41 H new ATOM 25 N MET A 2 2.710 -2.208 -0.450 1.00 31.30 N ATOM 26 CA MET A 2 3.322 -3.529 -0.531 1.00 3.14 C ATOM 27 C MET A 2 2.730 -4.333 -1.684 1.00 32.23 C ATOM 28 O MET A 2 3.321 -5.313 -2.140 1.00 74.43 O ATOM 29 CB MET A 2 3.130 -4.286 0.785 1.00 3.41 C ATOM 30 CG MET A 2 4.378 -4.322 1.653 1.00 55.14 C ATOM 31 SD MET A 2 4.342 -3.094 2.972 1.00 11.11 S ATOM 32 CE MET A 2 4.589 -4.133 4.409 1.00 21.10 C ATOM 0 H MET A 2 2.238 -2.015 0.433 1.00 31.30 H new ATOM 0 HA MET A 2 4.388 -3.397 -0.713 1.00 3.14 H new ATOM 0 HB2 MET A 2 2.320 -3.822 1.347 1.00 3.41 H new ATOM 0 HB3 MET A 2 2.821 -5.308 0.565 1.00 3.41 H new ATOM 0 HG2 MET A 2 4.484 -5.315 2.089 1.00 55.14 H new ATOM 0 HG3 MET A 2 5.255 -4.153 1.028 1.00 55.14 H new ATOM 0 HE1 MET A 2 4.591 -3.516 5.308 1.00 21.10 H new ATOM 0 HE2 MET A 2 3.783 -4.864 4.472 1.00 21.10 H new ATOM 0 HE3 MET A 2 5.544 -4.652 4.323 1.00 21.10 H new ATOM 42 N LEU A 3 1.559 -3.913 -2.152 1.00 22.31 N ATOM 43 CA LEU A 3 0.886 -4.595 -3.252 1.00 71.35 C ATOM 44 C LEU A 3 1.096 -3.847 -4.565 1.00 74.20 C ATOM 45 O LEU A 3 0.610 -4.268 -5.616 1.00 2.13 O ATOM 46 CB LEU A 3 -0.610 -4.724 -2.959 1.00 44.15 C ATOM 47 CG LEU A 3 -1.071 -6.075 -2.410 1.00 5.43 C ATOM 48 CD1 LEU A 3 -1.943 -5.880 -1.179 1.00 2.01 C ATOM 49 CD2 LEU A 3 -1.821 -6.857 -3.479 1.00 15.10 C ATOM 0 H LEU A 3 1.056 -3.104 -1.787 1.00 22.31 H new ATOM 0 HA LEU A 3 1.318 -5.591 -3.349 1.00 71.35 H new ATOM 0 HB2 LEU A 3 -0.888 -3.950 -2.244 1.00 44.15 H new ATOM 0 HB3 LEU A 3 -1.159 -4.521 -3.879 1.00 44.15 H new ATOM 0 HG LEU A 3 -0.191 -6.648 -2.120 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -2.262 -6.851 -0.802 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -1.374 -5.360 -0.408 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -2.819 -5.288 -1.444 1.00 2.01 H new ATOM 0 HD21 LEU A 3 -2.142 -7.816 -3.071 1.00 15.10 H new ATOM 0 HD22 LEU A 3 -2.694 -6.289 -3.800 1.00 15.10 H new ATOM 0 HD23 LEU A 3 -1.165 -7.027 -4.333 1.00 15.10 H new ATOM 61 N LEU A 4 1.823 -2.738 -4.498 1.00 4.24 N ATOM 62 CA LEU A 4 2.100 -1.932 -5.682 1.00 14.15 C ATOM 63 C LEU A 4 3.578 -1.997 -6.053 1.00 1.42 C ATOM 64 O LEU A 4 3.951 -1.782 -7.206 1.00 3.24 O ATOM 65 CB LEU A 4 1.687 -0.478 -5.442 1.00 30.54 C ATOM 66 CG LEU A 4 0.230 -0.134 -5.753 1.00 62.44 C ATOM 67 CD1 LEU A 4 -0.020 -0.180 -7.253 1.00 50.14 C ATOM 68 CD2 LEU A 4 -0.709 -1.084 -5.025 1.00 3.25 C ATOM 0 H LEU A 4 2.232 -2.376 -3.636 1.00 4.24 H new ATOM 0 HA LEU A 4 1.518 -2.337 -6.510 1.00 14.15 H new ATOM 0 HB2 LEU A 4 1.882 -0.233 -4.398 1.00 30.54 H new ATOM 0 HB3 LEU A 4 2.328 0.165 -6.045 1.00 30.54 H new ATOM 0 HG LEU A 4 0.033 0.879 -5.403 1.00 62.44 H new ATOM 0 HD11 LEU A 4 -1.062 0.067 -7.456 1.00 50.14 H new ATOM 0 HD12 LEU A 4 0.628 0.541 -7.752 1.00 50.14 H new ATOM 0 HD13 LEU A 4 0.195 -1.181 -7.627 1.00 50.14 H new ATOM 0 HD21 LEU A 4 -1.742 -0.824 -5.258 1.00 3.25 H new ATOM 0 HD22 LEU A 4 -0.511 -2.107 -5.345 1.00 3.25 H new ATOM 0 HD23 LEU A 4 -0.548 -1.002 -3.950 1.00 3.25 H new ATOM 80 N THR A 5 4.418 -2.299 -5.066 1.00 72.32 N ATOM 81 CA THR A 5 5.855 -2.395 -5.288 1.00 1.25 C ATOM 82 C THR A 5 6.200 -3.613 -6.137 1.00 31.42 C ATOM 83 O THR A 5 6.777 -3.502 -7.219 1.00 23.20 O ATOM 84 CB THR A 5 6.624 -2.477 -3.956 1.00 75.33 C ATOM 85 OG1 THR A 5 5.705 -2.598 -2.866 1.00 23.11 O ATOM 86 CG2 THR A 5 7.495 -1.245 -3.758 1.00 41.43 C ATOM 0 H THR A 5 4.127 -2.481 -4.106 1.00 72.32 H new ATOM 0 HA THR A 5 6.155 -1.490 -5.817 1.00 1.25 H new ATOM 0 HB THR A 5 7.267 -3.356 -3.987 1.00 75.33 H new ATOM 0 HG1 THR A 5 5.100 -1.827 -2.861 1.00 23.11 H new ATOM 0 HG21 THR A 5 8.029 -1.325 -2.811 1.00 41.43 H new ATOM 0 HG22 THR A 5 8.214 -1.172 -4.574 1.00 41.43 H new ATOM 0 HG23 THR A 5 6.868 -0.354 -3.747 1.00 41.43 H new ATOM 94 N PRO A 6 5.840 -4.805 -5.638 1.00 1.53 N ATOM 95 CA PRO A 6 6.101 -6.067 -6.337 1.00 21.21 C ATOM 96 C PRO A 6 5.246 -6.223 -7.590 1.00 64.41 C ATOM 97 O PRO A 6 5.605 -6.960 -8.510 1.00 40.14 O ATOM 98 CB PRO A 6 5.729 -7.129 -5.299 1.00 35.44 C ATOM 99 CG PRO A 6 4.743 -6.458 -4.406 1.00 64.23 C ATOM 100 CD PRO A 6 5.149 -5.012 -4.354 1.00 52.34 C ATOM 0 HA PRO A 6 7.131 -6.135 -6.687 1.00 21.21 H new ATOM 0 HB2 PRO A 6 5.298 -8.011 -5.772 1.00 35.44 H new ATOM 0 HB3 PRO A 6 6.605 -7.462 -4.742 1.00 35.44 H new ATOM 0 HG2 PRO A 6 3.730 -6.565 -4.793 1.00 64.23 H new ATOM 0 HG3 PRO A 6 4.753 -6.902 -3.411 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.285 -4.355 -4.252 1.00 52.34 H new ATOM 0 HD3 PRO A 6 5.805 -4.809 -3.507 1.00 52.34 H new ATOM 108 N LEU A 7 4.116 -5.527 -7.620 1.00 21.35 N ATOM 109 CA LEU A 7 3.210 -5.588 -8.762 1.00 72.14 C ATOM 110 C LEU A 7 3.567 -4.528 -9.798 1.00 45.14 C ATOM 111 O LEU A 7 3.169 -4.621 -10.959 1.00 51.41 O ATOM 112 CB LEU A 7 1.763 -5.401 -8.301 1.00 50.45 C ATOM 113 CG LEU A 7 1.090 -6.628 -7.684 1.00 14.24 C ATOM 114 CD1 LEU A 7 1.638 -6.893 -6.290 1.00 34.12 C ATOM 115 CD2 LEU A 7 -0.419 -6.442 -7.640 1.00 4.22 C ATOM 0 H LEU A 7 3.805 -4.914 -6.867 1.00 21.35 H new ATOM 0 HA LEU A 7 3.313 -6.570 -9.224 1.00 72.14 H new ATOM 0 HB2 LEU A 7 1.737 -4.592 -7.571 1.00 50.45 H new ATOM 0 HB3 LEU A 7 1.169 -5.078 -9.156 1.00 50.45 H new ATOM 0 HG LEU A 7 1.311 -7.493 -8.309 1.00 14.24 H new ATOM 0 HD11 LEU A 7 1.147 -7.770 -5.867 1.00 34.12 H new ATOM 0 HD12 LEU A 7 2.712 -7.071 -6.349 1.00 34.12 H new ATOM 0 HD13 LEU A 7 1.448 -6.028 -5.654 1.00 34.12 H new ATOM 0 HD21 LEU A 7 -0.882 -7.324 -7.198 1.00 4.22 H new ATOM 0 HD22 LEU A 7 -0.660 -5.566 -7.038 1.00 4.22 H new ATOM 0 HD23 LEU A 7 -0.798 -6.302 -8.652 1.00 4.22 H new ATOM 127 N ALA A 8 4.321 -3.521 -9.370 1.00 64.32 N ATOM 128 CA ALA A 8 4.736 -2.444 -10.262 1.00 74.44 C ATOM 129 C ALA A 8 5.440 -2.996 -11.497 1.00 12.33 C ATOM 130 O ALA A 8 5.445 -2.365 -12.555 1.00 64.31 O ATOM 131 CB ALA A 8 5.643 -1.469 -9.526 1.00 52.52 C ATOM 0 H ALA A 8 4.657 -3.428 -8.411 1.00 64.32 H new ATOM 0 HA ALA A 8 3.843 -1.913 -10.592 1.00 74.44 H new ATOM 0 HB1 ALA A 8 5.945 -0.671 -10.204 1.00 52.52 H new ATOM 0 HB2 ALA A 8 5.107 -1.042 -8.678 1.00 52.52 H new ATOM 0 HB3 ALA A 8 6.528 -1.995 -9.168 1.00 52.52 H new ATOM 137 N LYS A 9 6.034 -4.176 -11.357 1.00 54.43 N ATOM 138 CA LYS A 9 6.742 -4.813 -12.461 1.00 4.02 C ATOM 139 C LYS A 9 5.760 -5.375 -13.484 1.00 20.15 C ATOM 140 O LYS A 9 5.740 -4.948 -14.639 1.00 15.54 O ATOM 141 CB LYS A 9 7.644 -5.932 -11.937 1.00 2.30 C ATOM 142 CG LYS A 9 9.116 -5.559 -11.900 1.00 2.15 C ATOM 143 CD LYS A 9 9.960 -6.677 -11.311 1.00 3.21 C ATOM 144 CE LYS A 9 11.104 -6.129 -10.472 1.00 31.04 C ATOM 145 NZ LYS A 9 10.619 -5.522 -9.201 1.00 51.11 N ATOM 0 H LYS A 9 6.039 -4.711 -10.489 1.00 54.43 H new ATOM 0 HA LYS A 9 7.357 -4.057 -12.950 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.322 -6.207 -10.933 1.00 2.30 H new ATOM 0 HB3 LYS A 9 7.517 -6.814 -12.565 1.00 2.30 H new ATOM 0 HG2 LYS A 9 9.461 -5.335 -12.909 1.00 2.15 H new ATOM 0 HG3 LYS A 9 9.248 -4.652 -11.309 1.00 2.15 H new ATOM 0 HD2 LYS A 9 9.333 -7.322 -10.696 1.00 3.21 H new ATOM 0 HD3 LYS A 9 10.360 -7.294 -12.115 1.00 3.21 H new ATOM 0 HE2 LYS A 9 11.806 -6.932 -10.246 1.00 31.04 H new ATOM 0 HE3 LYS A 9 11.650 -5.381 -11.047 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 11.403 -5.470 -8.520 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 10.260 -4.564 -9.389 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 9.855 -6.107 -8.806 1.00 51.11 H new ATOM 159 N ILE A 10 4.946 -6.332 -13.053 1.00 15.11 N ATOM 160 CA ILE A 10 3.960 -6.950 -13.931 1.00 22.21 C ATOM 161 C ILE A 10 2.953 -5.922 -14.435 1.00 11.20 C ATOM 162 O ILE A 10 2.300 -6.128 -15.458 1.00 24.21 O ATOM 163 CB ILE A 10 3.203 -8.086 -13.218 1.00 31.23 C ATOM 164 CG1 ILE A 10 2.530 -7.561 -11.948 1.00 14.42 C ATOM 165 CG2 ILE A 10 4.152 -9.228 -12.888 1.00 53.45 C ATOM 166 CD1 ILE A 10 2.196 -8.646 -10.948 1.00 5.43 C ATOM 0 H ILE A 10 4.950 -6.697 -12.100 1.00 15.11 H new ATOM 0 HA ILE A 10 4.508 -7.365 -14.777 1.00 22.21 H new ATOM 0 HB ILE A 10 2.429 -8.464 -13.887 1.00 31.23 H new ATOM 0 HG12 ILE A 10 3.186 -6.831 -11.474 1.00 14.42 H new ATOM 0 HG13 ILE A 10 1.615 -7.036 -12.222 1.00 14.42 H new ATOM 0 HG21 ILE A 10 3.603 -10.023 -12.384 1.00 53.45 H new ATOM 0 HG22 ILE A 10 4.589 -9.615 -13.808 1.00 53.45 H new ATOM 0 HG23 ILE A 10 4.945 -8.865 -12.234 1.00 53.45 H new ATOM 0 HD11 ILE A 10 1.722 -8.201 -10.073 1.00 5.43 H new ATOM 0 HD12 ILE A 10 1.515 -9.364 -11.404 1.00 5.43 H new ATOM 0 HD13 ILE A 10 3.111 -9.156 -10.645 1.00 5.43 H new ATOM 178 N ILE A 11 2.834 -4.814 -13.711 1.00 45.23 N ATOM 179 CA ILE A 11 1.908 -3.752 -14.087 1.00 65.15 C ATOM 180 C ILE A 11 2.118 -3.328 -15.537 1.00 2.31 C ATOM 181 O ILE A 11 1.197 -2.840 -16.190 1.00 14.04 O ATOM 182 CB ILE A 11 2.064 -2.520 -13.175 1.00 11.33 C ATOM 183 CG1 ILE A 11 0.697 -1.900 -12.881 1.00 72.33 C ATOM 184 CG2 ILE A 11 2.988 -1.498 -13.821 1.00 10.44 C ATOM 185 CD1 ILE A 11 -0.203 -2.789 -12.051 1.00 14.32 C ATOM 0 H ILE A 11 3.367 -4.628 -12.861 1.00 45.23 H new ATOM 0 HA ILE A 11 0.902 -4.154 -13.971 1.00 65.15 H new ATOM 0 HB ILE A 11 2.508 -2.837 -12.231 1.00 11.33 H new ATOM 0 HG12 ILE A 11 0.841 -0.954 -12.360 1.00 72.33 H new ATOM 0 HG13 ILE A 11 0.200 -1.672 -13.824 1.00 72.33 H new ATOM 0 HG21 ILE A 11 3.089 -0.633 -13.165 1.00 10.44 H new ATOM 0 HG22 ILE A 11 3.968 -1.946 -13.984 1.00 10.44 H new ATOM 0 HG23 ILE A 11 2.570 -1.182 -14.777 1.00 10.44 H new ATOM 0 HD11 ILE A 11 -1.155 -2.286 -11.881 1.00 14.32 H new ATOM 0 HD12 ILE A 11 -0.377 -3.726 -12.580 1.00 14.32 H new ATOM 0 HD13 ILE A 11 0.274 -2.996 -11.093 1.00 14.32 H new ATOM 197 N ALA A 12 3.336 -3.519 -16.033 1.00 34.21 N ATOM 198 CA ALA A 12 3.666 -3.160 -17.407 1.00 21.10 C ATOM 199 C ALA A 12 4.124 -4.380 -18.198 1.00 61.51 C ATOM 200 O ALA A 12 3.904 -4.466 -19.407 1.00 63.12 O ATOM 201 CB ALA A 12 4.739 -2.082 -17.427 1.00 72.21 C ATOM 0 H ALA A 12 4.110 -3.920 -15.504 1.00 34.21 H new ATOM 0 HA ALA A 12 2.765 -2.770 -17.881 1.00 21.10 H new ATOM 0 HB1 ALA A 12 4.976 -1.823 -18.459 1.00 72.21 H new ATOM 0 HB2 ALA A 12 4.375 -1.197 -16.905 1.00 72.21 H new ATOM 0 HB3 ALA A 12 5.636 -2.452 -16.931 1.00 72.21 H new