USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 ILE N :NH3+ 139:sc= 0.194 (180deg=-0.0461) USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= 2.12 (180deg=0.944) USER MOD Single : A 7 LYS NZ :NH3+ -127:sc= 0.865 (180deg=0.193) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.203 1.727 2.414 1.00 33.32 N1+ ATOM 2 CA ILE A 1 2.985 1.234 1.267 1.00 54.53 C ATOM 3 C ILE A 1 3.096 -0.288 1.431 1.00 61.11 C ATOM 4 O ILE A 1 2.938 -0.761 2.554 1.00 5.25 O ATOM 5 CB ILE A 1 4.361 1.965 1.186 1.00 40.12 C ATOM 6 CG1 ILE A 1 5.220 1.588 -0.045 1.00 32.11 C ATOM 7 CG2 ILE A 1 5.210 1.822 2.469 1.00 24.31 C ATOM 8 CD1 ILE A 1 4.555 1.868 -1.401 1.00 34.13 C ATOM 0 H1 ILE A 1 2.623 2.611 2.766 1.00 33.32 H new ATOM 0 H2 ILE A 1 1.223 1.904 2.115 1.00 33.32 H new ATOM 0 H3 ILE A 1 2.210 1.014 3.171 1.00 33.32 H new ATOM 0 HA ILE A 1 2.501 1.449 0.314 1.00 54.53 H new ATOM 0 HB ILE A 1 4.072 3.010 1.073 1.00 40.12 H new ATOM 0 HG12 ILE A 1 6.161 2.137 0.003 1.00 32.11 H new ATOM 0 HG13 ILE A 1 5.466 0.528 0.012 1.00 32.11 H new ATOM 0 HG21 ILE A 1 6.153 2.354 2.343 1.00 24.31 H new ATOM 0 HG22 ILE A 1 4.666 2.243 3.314 1.00 24.31 H new ATOM 0 HG23 ILE A 1 5.411 0.767 2.656 1.00 24.31 H new ATOM 0 HD11 ILE A 1 5.229 1.573 -2.205 1.00 34.13 H new ATOM 0 HD12 ILE A 1 3.629 1.298 -1.477 1.00 34.13 H new ATOM 0 HD13 ILE A 1 4.334 2.932 -1.485 1.00 34.13 H new ATOM 20 N LEU A 2 3.349 -1.033 0.353 1.00 33.43 N ATOM 21 CA LEU A 2 3.568 -2.476 0.347 1.00 2.13 C ATOM 22 C LEU A 2 4.790 -2.685 -0.567 1.00 60.11 C ATOM 23 O LEU A 2 4.668 -2.375 -1.752 1.00 73.45 O ATOM 24 CB LEU A 2 2.263 -3.166 -0.129 1.00 31.44 C ATOM 25 CG LEU A 2 2.158 -4.701 0.035 1.00 63.14 C ATOM 26 CD1 LEU A 2 3.050 -5.491 -0.935 1.00 3.41 C ATOM 27 CD2 LEU A 2 2.344 -5.171 1.486 1.00 0.33 C ATOM 0 H LEU A 2 3.409 -0.626 -0.580 1.00 33.43 H new ATOM 0 HA LEU A 2 3.783 -2.919 1.320 1.00 2.13 H new ATOM 0 HB2 LEU A 2 1.430 -2.714 0.409 1.00 31.44 H new ATOM 0 HB3 LEU A 2 2.126 -2.932 -1.185 1.00 31.44 H new ATOM 0 HG LEU A 2 1.129 -4.931 -0.242 1.00 63.14 H new ATOM 0 HD11 LEU A 2 2.922 -6.559 -0.759 1.00 3.41 H new ATOM 0 HD12 LEU A 2 2.769 -5.256 -1.961 1.00 3.41 H new ATOM 0 HD13 LEU A 2 4.093 -5.219 -0.773 1.00 3.41 H new ATOM 0 HD21 LEU A 2 2.259 -6.257 1.531 1.00 0.33 H new ATOM 0 HD22 LEU A 2 3.329 -4.870 1.843 1.00 0.33 H new ATOM 0 HD23 LEU A 2 1.577 -4.721 2.116 1.00 0.33 H new ATOM 39 N PRO A 3 5.970 -3.090 -0.049 1.00 60.51 N ATOM 40 CA PRO A 3 7.176 -3.281 -0.867 1.00 64.32 C ATOM 41 C PRO A 3 7.199 -4.670 -1.531 1.00 50.42 C ATOM 42 O PRO A 3 6.639 -5.634 -1.005 1.00 30.13 O ATOM 43 CB PRO A 3 8.331 -3.168 0.142 1.00 71.00 C ATOM 44 CG PRO A 3 7.744 -3.682 1.450 1.00 44.34 C ATOM 45 CD PRO A 3 6.268 -3.280 1.376 1.00 55.53 C ATOM 0 HA PRO A 3 7.233 -2.555 -1.678 1.00 64.32 H new ATOM 0 HB2 PRO A 3 9.190 -3.763 -0.169 1.00 71.00 H new ATOM 0 HB3 PRO A 3 8.675 -2.138 0.238 1.00 71.00 H new ATOM 0 HG2 PRO A 3 7.860 -4.762 1.542 1.00 44.34 H new ATOM 0 HG3 PRO A 3 8.237 -3.234 2.312 1.00 44.34 H new ATOM 0 HD2 PRO A 3 5.631 -4.052 1.808 1.00 55.53 H new ATOM 0 HD3 PRO A 3 6.085 -2.364 1.938 1.00 55.53 H new ATOM 53 N TRP A 4 7.924 -4.789 -2.650 1.00 61.53 N ATOM 54 CA TRP A 4 8.229 -6.066 -3.291 1.00 71.12 C ATOM 55 C TRP A 4 9.229 -6.839 -2.420 1.00 64.35 C ATOM 56 O TRP A 4 10.269 -6.309 -2.026 1.00 13.23 O ATOM 57 CB TRP A 4 8.844 -5.823 -4.681 1.00 13.51 C ATOM 58 CG TRP A 4 7.888 -5.314 -5.715 1.00 61.30 C ATOM 59 CD1 TRP A 4 7.931 -4.094 -6.297 1.00 14.13 C ATOM 60 CD2 TRP A 4 6.745 -6.004 -6.309 1.00 23.02 C ATOM 61 NE1 TRP A 4 6.895 -3.981 -7.202 1.00 1.42 N ATOM 62 CE2 TRP A 4 6.131 -5.128 -7.255 1.00 73.44 C ATOM 63 CE3 TRP A 4 6.165 -7.285 -6.153 1.00 74.22 C ATOM 64 CZ2 TRP A 4 5.001 -5.501 -8.003 1.00 0.30 C ATOM 65 CZ3 TRP A 4 5.031 -7.673 -6.896 1.00 24.13 C ATOM 66 CH2 TRP A 4 4.449 -6.783 -7.820 1.00 33.03 C ATOM 0 H TRP A 4 8.319 -3.986 -3.140 1.00 61.53 H new ATOM 0 HA TRP A 4 7.311 -6.642 -3.403 1.00 71.12 H new ATOM 0 HB2 TRP A 4 9.661 -5.109 -4.580 1.00 13.51 H new ATOM 0 HB3 TRP A 4 9.279 -6.757 -5.038 1.00 13.51 H new ATOM 0 HD1 TRP A 4 8.662 -3.328 -6.086 1.00 14.13 H new ATOM 0 HE1 TRP A 4 6.716 -3.149 -7.764 1.00 1.42 H new ATOM 0 HE3 TRP A 4 6.600 -7.980 -5.450 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 4.562 -4.812 -8.710 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 4.607 -8.656 -6.756 1.00 24.13 H new ATOM 0 HH2 TRP A 4 3.581 -7.084 -8.387 1.00 33.03 H new ATOM 77 N LYS A 5 8.901 -8.095 -2.100 1.00 51.43 N ATOM 78 CA LYS A 5 9.655 -8.944 -1.186 1.00 30.10 C ATOM 79 C LYS A 5 10.880 -9.538 -1.909 1.00 34.24 C ATOM 80 O LYS A 5 10.892 -10.709 -2.293 1.00 4.12 O ATOM 81 CB LYS A 5 8.728 -10.070 -0.679 1.00 53.45 C ATOM 82 CG LYS A 5 7.510 -9.574 0.129 1.00 74.44 C ATOM 83 CD LYS A 5 6.636 -10.720 0.668 1.00 32.22 C ATOM 84 CE LYS A 5 7.247 -11.427 1.891 1.00 71.12 C ATOM 85 NZ LYS A 5 6.466 -12.615 2.276 1.00 60.44 N1+ ATOM 0 H LYS A 5 8.078 -8.558 -2.484 1.00 51.43 H new ATOM 0 HA LYS A 5 10.011 -8.357 -0.339 1.00 30.10 H new ATOM 0 HB2 LYS A 5 8.372 -10.645 -1.534 1.00 53.45 H new ATOM 0 HB3 LYS A 5 9.309 -10.751 -0.057 1.00 53.45 H new ATOM 0 HG2 LYS A 5 7.859 -8.967 0.965 1.00 74.44 H new ATOM 0 HG3 LYS A 5 6.901 -8.927 -0.503 1.00 74.44 H new ATOM 0 HD2 LYS A 5 5.656 -10.325 0.937 1.00 32.22 H new ATOM 0 HD3 LYS A 5 6.478 -11.451 -0.125 1.00 32.22 H new ATOM 0 HE2 LYS A 5 8.272 -11.722 1.667 1.00 71.12 H new ATOM 0 HE3 LYS A 5 7.291 -10.732 2.730 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 6.668 -12.857 3.267 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 5.451 -12.413 2.168 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 6.727 -13.415 1.665 1.00 60.44 H new ATOM 99 N TRP A 6 11.914 -8.709 -2.094 1.00 10.01 N ATOM 100 CA TRP A 6 13.215 -9.062 -2.657 1.00 33.32 C ATOM 101 C TRP A 6 13.898 -10.124 -1.773 1.00 41.55 C ATOM 102 O TRP A 6 14.380 -9.801 -0.688 1.00 40.21 O ATOM 103 CB TRP A 6 14.074 -7.777 -2.755 1.00 33.41 C ATOM 104 CG TRP A 6 15.489 -7.926 -3.249 1.00 50.45 C ATOM 105 CD1 TRP A 6 15.903 -8.756 -4.234 1.00 1.12 C ATOM 106 CD2 TRP A 6 16.695 -7.247 -2.773 1.00 13.01 C ATOM 107 NE1 TRP A 6 17.270 -8.648 -4.391 1.00 44.55 N ATOM 108 CE2 TRP A 6 17.813 -7.724 -3.525 1.00 71.24 C ATOM 109 CE3 TRP A 6 16.961 -6.270 -1.783 1.00 75.32 C ATOM 110 CZ2 TRP A 6 19.121 -7.255 -3.312 1.00 60.34 C ATOM 111 CZ3 TRP A 6 18.269 -5.790 -1.561 1.00 34.45 C ATOM 112 CH2 TRP A 6 19.349 -6.280 -2.322 1.00 61.53 C ATOM 0 H TRP A 6 11.859 -7.723 -1.840 1.00 10.01 H new ATOM 0 HA TRP A 6 13.096 -9.487 -3.653 1.00 33.32 H new ATOM 0 HB2 TRP A 6 13.559 -7.077 -3.413 1.00 33.41 H new ATOM 0 HB3 TRP A 6 14.109 -7.319 -1.767 1.00 33.41 H new ATOM 0 HD1 TRP A 6 15.261 -9.405 -4.811 1.00 1.12 H new ATOM 0 HE1 TRP A 6 17.812 -9.187 -5.066 1.00 44.55 H new ATOM 0 HE3 TRP A 6 16.147 -5.885 -1.187 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 19.941 -7.638 -3.901 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 18.444 -5.042 -0.802 1.00 34.45 H new ATOM 0 HH2 TRP A 6 20.348 -5.909 -2.147 1.00 61.53 H new ATOM 123 N LYS A 7 13.924 -11.370 -2.264 1.00 5.03 N ATOM 124 CA LYS A 7 14.460 -12.587 -1.643 1.00 10.53 C ATOM 125 C LYS A 7 13.389 -13.294 -0.799 1.00 73.35 C ATOM 126 O LYS A 7 13.599 -13.574 0.382 1.00 14.52 O ATOM 127 CB LYS A 7 15.844 -12.417 -0.963 1.00 64.53 C ATOM 128 CG LYS A 7 16.941 -11.870 -1.904 1.00 45.51 C ATOM 129 CD LYS A 7 18.071 -11.105 -1.195 1.00 22.03 C ATOM 130 CE LYS A 7 17.567 -9.824 -0.501 1.00 43.21 C ATOM 131 NZ LYS A 7 18.651 -8.863 -0.233 1.00 62.12 N1+ ATOM 0 H LYS A 7 13.537 -11.569 -3.186 1.00 5.03 H new ATOM 0 HA LYS A 7 14.705 -13.274 -2.453 1.00 10.53 H new ATOM 0 HB2 LYS A 7 15.740 -11.743 -0.112 1.00 64.53 H new ATOM 0 HB3 LYS A 7 16.165 -13.381 -0.569 1.00 64.53 H new ATOM 0 HG2 LYS A 7 17.375 -12.703 -2.457 1.00 45.51 H new ATOM 0 HG3 LYS A 7 16.477 -11.209 -2.636 1.00 45.51 H new ATOM 0 HD2 LYS A 7 18.539 -11.756 -0.456 1.00 22.03 H new ATOM 0 HD3 LYS A 7 18.840 -10.843 -1.921 1.00 22.03 H new ATOM 0 HE2 LYS A 7 16.811 -9.349 -1.127 1.00 43.21 H new ATOM 0 HE3 LYS A 7 17.082 -10.090 0.438 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 18.638 -8.597 0.772 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 19.566 -9.299 -0.464 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 18.515 -8.014 -0.818 1.00 62.12 H new ATOM 145 N TRP A 8 12.231 -13.575 -1.408 1.00 25.42 N ATOM 146 CA TRP A 8 11.168 -14.385 -0.835 1.00 1.54 C ATOM 147 C TRP A 8 10.604 -15.310 -1.916 1.00 22.23 C ATOM 148 O TRP A 8 9.770 -14.893 -2.716 1.00 32.13 O ATOM 149 CB TRP A 8 10.117 -13.502 -0.139 1.00 54.32 C ATOM 150 CG TRP A 8 9.120 -14.257 0.689 1.00 71.22 C ATOM 151 CD1 TRP A 8 9.316 -14.664 1.964 1.00 54.22 C ATOM 152 CD2 TRP A 8 7.784 -14.722 0.325 1.00 43.22 C ATOM 153 NE1 TRP A 8 8.210 -15.365 2.403 1.00 53.12 N ATOM 154 CE2 TRP A 8 7.252 -15.475 1.418 1.00 61.44 C ATOM 155 CE3 TRP A 8 6.972 -14.608 -0.827 1.00 22.23 C ATOM 156 CZ2 TRP A 8 5.995 -16.102 1.360 1.00 23.22 C ATOM 157 CZ3 TRP A 8 5.701 -15.215 -0.890 1.00 24.30 C ATOM 158 CH2 TRP A 8 5.214 -15.966 0.199 1.00 71.34 C ATOM 0 H TRP A 8 12.008 -13.231 -2.342 1.00 25.42 H new ATOM 0 HA TRP A 8 11.558 -15.027 -0.045 1.00 1.54 H new ATOM 0 HB2 TRP A 8 10.630 -12.783 0.499 1.00 54.32 H new ATOM 0 HB3 TRP A 8 9.582 -12.930 -0.897 1.00 54.32 H new ATOM 0 HD1 TRP A 8 10.203 -14.470 2.550 1.00 54.22 H new ATOM 0 HE1 TRP A 8 8.114 -15.754 3.341 1.00 53.12 H new ATOM 0 HE3 TRP A 8 7.332 -14.045 -1.675 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 5.634 -16.681 2.197 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 5.097 -15.104 -1.778 1.00 24.30 H new ATOM 0 HH2 TRP A 8 4.243 -16.436 0.142 1.00 71.34 H new ATOM 169 N THR A 9 11.065 -16.563 -1.928 1.00 25.21 N ATOM 170 CA THR A 9 10.431 -17.710 -2.582 1.00 12.20 C ATOM 171 C THR A 9 8.949 -17.917 -2.177 1.00 41.15 C ATOM 172 O THR A 9 8.597 -17.615 -1.032 1.00 51.33 O ATOM 173 CB THR A 9 11.279 -19.001 -2.384 1.00 24.02 C ATOM 174 OG1 THR A 9 11.416 -19.437 -1.005 1.00 31.33 O ATOM 175 CG2 THR A 9 12.655 -18.969 -3.075 1.00 64.25 C ATOM 0 H THR A 9 11.934 -16.818 -1.458 1.00 25.21 H new ATOM 0 HA THR A 9 10.404 -17.481 -3.647 1.00 12.20 H new ATOM 0 HB THR A 9 10.674 -19.751 -2.894 1.00 24.02 H new ATOM 0 HG1 THR A 9 11.960 -20.252 -0.972 1.00 31.33 H new ATOM 0 HG21 THR A 9 13.179 -19.906 -2.886 1.00 64.25 H new ATOM 0 HG22 THR A 9 12.520 -18.839 -4.149 1.00 64.25 H new ATOM 0 HG23 THR A 9 13.241 -18.140 -2.680 1.00 64.25 H new