USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 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+ -115:sc= 0.172 (180deg=-0.179) USER MOD Single : A 5 LYS NZ :NH3+ 177:sc= 1.17 (180deg=1.14) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.150 2.001 -3.755 1.00 33.32 N1+ ATOM 2 CA ILE A 1 1.122 0.777 -2.934 1.00 54.53 C ATOM 3 C ILE A 1 2.522 0.566 -2.340 1.00 61.11 C ATOM 4 O ILE A 1 3.414 1.352 -2.653 1.00 5.25 O ATOM 5 CB ILE A 1 0.616 -0.439 -3.762 1.00 40.12 C ATOM 6 CG1 ILE A 1 1.488 -0.762 -5.002 1.00 32.11 C ATOM 7 CG2 ILE A 1 -0.868 -0.265 -4.147 1.00 24.31 C ATOM 8 CD1 ILE A 1 1.219 -2.152 -5.595 1.00 34.13 C ATOM 0 H1 ILE A 1 0.528 2.718 -3.331 1.00 33.32 H new ATOM 0 H2 ILE A 1 2.122 2.368 -3.798 1.00 33.32 H new ATOM 0 H3 ILE A 1 0.820 1.782 -4.717 1.00 33.32 H new ATOM 0 HA ILE A 1 0.413 0.881 -2.112 1.00 54.53 H new ATOM 0 HB ILE A 1 0.709 -1.306 -3.108 1.00 40.12 H new ATOM 0 HG12 ILE A 1 1.309 -0.008 -5.768 1.00 32.11 H new ATOM 0 HG13 ILE A 1 2.540 -0.691 -4.725 1.00 32.11 H new ATOM 0 HG21 ILE A 1 -1.198 -1.128 -4.725 1.00 24.31 H new ATOM 0 HG22 ILE A 1 -1.471 -0.182 -3.243 1.00 24.31 H new ATOM 0 HG23 ILE A 1 -0.985 0.639 -4.745 1.00 24.31 H new ATOM 0 HD11 ILE A 1 1.864 -2.310 -6.459 1.00 34.13 H new ATOM 0 HD12 ILE A 1 1.426 -2.914 -4.844 1.00 34.13 H new ATOM 0 HD13 ILE A 1 0.176 -2.220 -5.904 1.00 34.13 H new ATOM 20 N LEU A 2 2.721 -0.462 -1.510 1.00 33.43 N ATOM 21 CA LEU A 2 4.037 -0.870 -1.015 1.00 2.13 C ATOM 22 C LEU A 2 4.698 -1.805 -2.056 1.00 60.11 C ATOM 23 O LEU A 2 3.970 -2.473 -2.794 1.00 73.45 O ATOM 24 CB LEU A 2 3.861 -1.687 0.292 1.00 31.44 C ATOM 25 CG LEU A 2 3.616 -0.851 1.569 1.00 63.14 C ATOM 26 CD1 LEU A 2 2.190 -0.284 1.659 1.00 3.41 C ATOM 27 CD2 LEU A 2 3.928 -1.680 2.827 1.00 0.33 C ATOM 0 H LEU A 2 1.960 -1.043 -1.158 1.00 33.43 H new ATOM 0 HA LEU A 2 4.646 0.017 -0.840 1.00 2.13 H new ATOM 0 HB2 LEU A 2 3.024 -2.373 0.161 1.00 31.44 H new ATOM 0 HB3 LEU A 2 4.752 -2.296 0.442 1.00 31.44 H new ATOM 0 HG LEU A 2 4.294 0.000 1.509 1.00 63.14 H new ATOM 0 HD11 LEU A 2 2.085 0.292 2.578 1.00 3.41 H new ATOM 0 HD12 LEU A 2 2.001 0.362 0.802 1.00 3.41 H new ATOM 0 HD13 LEU A 2 1.472 -1.104 1.661 1.00 3.41 H new ATOM 0 HD21 LEU A 2 3.749 -1.074 3.715 1.00 0.33 H new ATOM 0 HD22 LEU A 2 3.284 -2.559 2.852 1.00 0.33 H new ATOM 0 HD23 LEU A 2 4.971 -1.994 2.806 1.00 0.33 H new ATOM 39 N PRO A 3 6.047 -1.893 -2.100 1.00 60.51 N ATOM 40 CA PRO A 3 6.772 -2.820 -2.983 1.00 64.32 C ATOM 41 C PRO A 3 6.759 -4.267 -2.444 1.00 50.42 C ATOM 42 O PRO A 3 6.151 -4.557 -1.406 1.00 30.13 O ATOM 43 CB PRO A 3 8.199 -2.243 -3.020 1.00 71.00 C ATOM 44 CG PRO A 3 8.380 -1.580 -1.665 1.00 44.34 C ATOM 45 CD PRO A 3 6.981 -1.069 -1.323 1.00 55.53 C ATOM 0 HA PRO A 3 6.317 -2.892 -3.971 1.00 64.32 H new ATOM 0 HB2 PRO A 3 8.939 -3.027 -3.180 1.00 71.00 H new ATOM 0 HB3 PRO A 3 8.315 -1.525 -3.831 1.00 71.00 H new ATOM 0 HG2 PRO A 3 8.742 -2.287 -0.918 1.00 44.34 H new ATOM 0 HG3 PRO A 3 9.104 -0.766 -1.711 1.00 44.34 H new ATOM 0 HD2 PRO A 3 6.784 -1.158 -0.255 1.00 55.53 H new ATOM 0 HD3 PRO A 3 6.877 -0.015 -1.580 1.00 55.53 H new ATOM 53 N TRP A 4 7.462 -5.168 -3.146 1.00 61.53 N ATOM 54 CA TRP A 4 7.648 -6.599 -2.866 1.00 71.12 C ATOM 55 C TRP A 4 8.120 -6.933 -1.433 1.00 64.35 C ATOM 56 O TRP A 4 8.486 -6.053 -0.648 1.00 13.23 O ATOM 57 CB TRP A 4 8.578 -7.227 -3.931 1.00 13.51 C ATOM 58 CG TRP A 4 10.060 -7.012 -3.789 1.00 61.30 C ATOM 59 CD1 TRP A 4 10.693 -5.814 -3.779 1.00 14.13 C ATOM 60 CD2 TRP A 4 11.112 -8.017 -3.647 1.00 23.02 C ATOM 61 NE1 TRP A 4 12.051 -6.010 -3.630 1.00 1.42 N ATOM 62 CE2 TRP A 4 12.370 -7.347 -3.558 1.00 73.44 C ATOM 63 CE3 TRP A 4 11.139 -9.433 -3.600 1.00 74.22 C ATOM 64 CZ2 TRP A 4 13.586 -8.040 -3.434 1.00 0.30 C ATOM 65 CZ3 TRP A 4 12.355 -10.140 -3.485 1.00 24.13 C ATOM 66 CH2 TRP A 4 13.577 -9.446 -3.402 1.00 33.03 C ATOM 0 H TRP A 4 7.956 -4.891 -3.994 1.00 61.53 H new ATOM 0 HA TRP A 4 6.656 -7.046 -2.928 1.00 71.12 H new ATOM 0 HB2 TRP A 4 8.396 -8.302 -3.941 1.00 13.51 H new ATOM 0 HB3 TRP A 4 8.277 -6.843 -4.906 1.00 13.51 H new ATOM 0 HD1 TRP A 4 10.209 -4.853 -3.873 1.00 14.13 H new ATOM 0 HE1 TRP A 4 12.735 -5.255 -3.579 1.00 1.42 H new ATOM 0 HE3 TRP A 4 10.211 -9.982 -3.653 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 14.518 -7.499 -3.364 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 12.348 -11.220 -3.461 1.00 24.13 H new ATOM 0 HH2 TRP A 4 14.505 -9.992 -3.314 1.00 33.03 H new ATOM 77 N LYS A 5 8.077 -8.217 -1.074 1.00 51.43 N ATOM 78 CA LYS A 5 8.598 -8.779 0.164 1.00 30.10 C ATOM 79 C LYS A 5 9.656 -9.801 -0.255 1.00 34.24 C ATOM 80 O LYS A 5 9.345 -10.697 -1.042 1.00 4.12 O ATOM 81 CB LYS A 5 7.449 -9.465 0.951 1.00 53.45 C ATOM 82 CG LYS A 5 6.805 -8.626 2.076 1.00 74.44 C ATOM 83 CD LYS A 5 6.198 -7.280 1.630 1.00 32.22 C ATOM 84 CE LYS A 5 7.058 -6.073 2.058 1.00 71.12 C ATOM 85 NZ LYS A 5 6.775 -4.879 1.246 1.00 60.44 N1+ ATOM 0 H LYS A 5 7.655 -8.926 -1.673 1.00 51.43 H new ATOM 0 HA LYS A 5 9.026 -8.016 0.814 1.00 30.10 H new ATOM 0 HB2 LYS A 5 6.669 -9.748 0.244 1.00 53.45 H new ATOM 0 HB3 LYS A 5 7.834 -10.387 1.387 1.00 53.45 H new ATOM 0 HG2 LYS A 5 6.022 -9.220 2.547 1.00 74.44 H new ATOM 0 HG3 LYS A 5 7.559 -8.431 2.838 1.00 74.44 H new ATOM 0 HD2 LYS A 5 6.087 -7.277 0.546 1.00 32.22 H new ATOM 0 HD3 LYS A 5 5.199 -7.178 2.053 1.00 32.22 H new ATOM 0 HE2 LYS A 5 6.872 -5.850 3.108 1.00 71.12 H new ATOM 0 HE3 LYS A 5 8.113 -6.330 1.969 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 7.337 -4.078 1.599 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 7.025 -5.067 0.254 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 5.763 -4.647 1.310 1.00 60.44 H new ATOM 99 N TRP A 6 10.874 -9.678 0.273 1.00 10.01 N ATOM 100 CA TRP A 6 11.931 -10.668 0.123 1.00 33.32 C ATOM 101 C TRP A 6 11.798 -11.669 1.281 1.00 41.55 C ATOM 102 O TRP A 6 11.449 -11.295 2.406 1.00 40.21 O ATOM 103 CB TRP A 6 13.289 -9.947 0.254 1.00 33.41 C ATOM 104 CG TRP A 6 14.524 -10.792 0.119 1.00 50.45 C ATOM 105 CD1 TRP A 6 14.730 -11.755 -0.810 1.00 1.12 C ATOM 106 CD2 TRP A 6 15.731 -10.768 0.941 1.00 13.01 C ATOM 107 NE1 TRP A 6 15.967 -12.330 -0.613 1.00 44.55 N ATOM 108 CE2 TRP A 6 16.637 -11.753 0.445 1.00 71.24 C ATOM 109 CE3 TRP A 6 16.162 -10.008 2.056 1.00 75.32 C ATOM 110 CZ2 TRP A 6 17.905 -11.966 1.013 1.00 60.34 C ATOM 111 CZ3 TRP A 6 17.432 -10.208 2.634 1.00 34.45 C ATOM 112 CH2 TRP A 6 18.305 -11.183 2.114 1.00 61.53 C ATOM 0 H TRP A 6 11.155 -8.869 0.828 1.00 10.01 H new ATOM 0 HA TRP A 6 11.862 -11.175 -0.840 1.00 33.32 H new ATOM 0 HB2 TRP A 6 13.331 -9.163 -0.502 1.00 33.41 H new ATOM 0 HB3 TRP A 6 13.319 -9.455 1.226 1.00 33.41 H new ATOM 0 HD1 TRP A 6 14.032 -12.030 -1.587 1.00 1.12 H new ATOM 0 HE1 TRP A 6 16.341 -13.090 -1.181 1.00 44.55 H new ATOM 0 HE3 TRP A 6 15.504 -9.260 2.472 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 18.565 -12.721 0.610 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 17.737 -9.610 3.480 1.00 34.45 H new ATOM 0 HH2 TRP A 6 19.278 -11.330 2.558 1.00 61.53 H new ATOM 123 N LYS A 7 12.091 -12.940 1.012 1.00 5.03 N ATOM 124 CA LYS A 7 12.260 -14.004 1.984 1.00 10.53 C ATOM 125 C LYS A 7 13.047 -15.108 1.276 1.00 73.35 C ATOM 126 O LYS A 7 12.781 -15.382 0.108 1.00 14.52 O ATOM 127 CB LYS A 7 10.889 -14.485 2.533 1.00 64.53 C ATOM 128 CG LYS A 7 10.993 -15.283 3.848 1.00 45.51 C ATOM 129 CD LYS A 7 9.672 -15.941 4.296 1.00 22.03 C ATOM 130 CE LYS A 7 8.542 -14.977 4.686 1.00 43.21 C ATOM 131 NZ LYS A 7 8.871 -14.204 5.896 1.00 62.12 N1+ ATOM 0 H LYS A 7 12.223 -13.267 0.055 1.00 5.03 H new ATOM 0 HA LYS A 7 12.807 -13.667 2.864 1.00 10.53 H new ATOM 0 HB2 LYS A 7 10.248 -13.618 2.694 1.00 64.53 H new ATOM 0 HB3 LYS A 7 10.403 -15.105 1.780 1.00 64.53 H new ATOM 0 HG2 LYS A 7 11.750 -16.058 3.730 1.00 45.51 H new ATOM 0 HG3 LYS A 7 11.340 -14.616 4.638 1.00 45.51 H new ATOM 0 HD2 LYS A 7 9.315 -16.581 3.489 1.00 22.03 H new ATOM 0 HD3 LYS A 7 9.881 -16.588 5.148 1.00 22.03 H new ATOM 0 HE2 LYS A 7 8.348 -14.293 3.860 1.00 43.21 H new ATOM 0 HE3 LYS A 7 7.625 -15.542 4.854 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 8.083 -13.566 6.125 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 9.032 -14.855 6.691 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 9.731 -13.645 5.727 1.00 62.12 H new ATOM 145 N TRP A 8 13.947 -15.795 1.991 1.00 25.42 N ATOM 146 CA TRP A 8 14.767 -16.915 1.499 1.00 1.54 C ATOM 147 C TRP A 8 13.948 -18.220 1.301 1.00 22.23 C ATOM 148 O TRP A 8 14.504 -19.284 1.065 1.00 32.13 O ATOM 149 CB TRP A 8 15.903 -17.158 2.528 1.00 54.32 C ATOM 150 CG TRP A 8 17.268 -17.395 1.953 1.00 71.22 C ATOM 151 CD1 TRP A 8 17.675 -18.520 1.321 1.00 54.22 C ATOM 152 CD2 TRP A 8 18.431 -16.509 1.978 1.00 43.22 C ATOM 153 NE1 TRP A 8 18.994 -18.385 0.943 1.00 53.12 N ATOM 154 CE2 TRP A 8 19.518 -17.171 1.327 1.00 61.44 C ATOM 155 CE3 TRP A 8 18.687 -15.214 2.491 1.00 22.23 C ATOM 156 CZ2 TRP A 8 20.787 -16.581 1.192 1.00 23.22 C ATOM 157 CZ3 TRP A 8 19.960 -14.617 2.371 1.00 24.30 C ATOM 158 CH2 TRP A 8 21.007 -15.296 1.719 1.00 71.34 C ATOM 0 H TRP A 8 14.133 -15.578 2.970 1.00 25.42 H new ATOM 0 HA TRP A 8 15.164 -16.649 0.519 1.00 1.54 H new ATOM 0 HB2 TRP A 8 15.955 -16.296 3.193 1.00 54.32 H new ATOM 0 HB3 TRP A 8 15.634 -18.018 3.141 1.00 54.32 H new ATOM 0 HD1 TRP A 8 17.061 -19.390 1.140 1.00 54.22 H new ATOM 0 HE1 TRP A 8 19.519 -19.099 0.439 1.00 53.12 H new ATOM 0 HE3 TRP A 8 17.893 -14.673 2.984 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 21.584 -17.109 0.689 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 20.132 -13.633 2.782 1.00 24.30 H new ATOM 0 HH2 TRP A 8 21.977 -14.831 1.624 1.00 71.34 H new ATOM 169 N THR A 9 12.621 -18.139 1.425 1.00 25.21 N ATOM 170 CA THR A 9 11.642 -19.207 1.290 1.00 12.20 C ATOM 171 C THR A 9 10.382 -18.517 0.717 1.00 41.15 C ATOM 172 O THR A 9 9.504 -18.109 1.485 1.00 51.33 O ATOM 173 CB THR A 9 11.579 -19.989 2.638 1.00 24.02 C ATOM 174 OG1 THR A 9 10.805 -21.205 2.519 1.00 31.33 O ATOM 175 CG2 THR A 9 11.230 -19.186 3.909 1.00 64.25 C ATOM 0 H THR A 9 12.172 -17.249 1.640 1.00 25.21 H new ATOM 0 HA THR A 9 11.859 -20.015 0.592 1.00 12.20 H new ATOM 0 HB THR A 9 12.622 -20.251 2.816 1.00 24.02 H new ATOM 0 HG1 THR A 9 10.789 -21.669 3.382 1.00 31.33 H new ATOM 0 HG21 THR A 9 11.221 -19.854 4.770 1.00 64.25 H new ATOM 0 HG22 THR A 9 11.975 -18.406 4.062 1.00 64.25 H new ATOM 0 HG23 THR A 9 10.246 -18.731 3.793 1.00 64.25 H new