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+ -155:sc= -0.794 (180deg=-1.87!) USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= 1.89 (180deg=1.66) 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 11.743 5.136 -4.590 1.00 33.32 N1+ ATOM 2 CA ILE A 1 10.920 4.859 -3.401 1.00 54.53 C ATOM 3 C ILE A 1 10.334 3.455 -3.617 1.00 61.11 C ATOM 4 O ILE A 1 10.179 3.083 -4.777 1.00 5.25 O ATOM 5 CB ILE A 1 9.830 5.959 -3.220 1.00 40.12 C ATOM 6 CG1 ILE A 1 10.419 7.393 -3.128 1.00 32.11 C ATOM 7 CG2 ILE A 1 8.934 5.710 -1.986 1.00 24.31 C ATOM 8 CD1 ILE A 1 10.701 8.093 -4.469 1.00 34.13 C ATOM 0 H1 ILE A 1 12.478 5.831 -4.349 1.00 33.32 H new ATOM 0 H2 ILE A 1 12.192 4.256 -4.914 1.00 33.32 H new ATOM 0 H3 ILE A 1 11.141 5.517 -5.348 1.00 33.32 H new ATOM 0 HA ILE A 1 11.499 4.881 -2.478 1.00 54.53 H new ATOM 0 HB ILE A 1 9.223 5.890 -4.123 1.00 40.12 H new ATOM 0 HG12 ILE A 1 9.728 8.012 -2.556 1.00 32.11 H new ATOM 0 HG13 ILE A 1 11.349 7.347 -2.562 1.00 32.11 H new ATOM 0 HG21 ILE A 1 8.193 6.506 -1.908 1.00 24.31 H new ATOM 0 HG22 ILE A 1 8.427 4.751 -2.092 1.00 24.31 H new ATOM 0 HG23 ILE A 1 9.549 5.698 -1.086 1.00 24.31 H new ATOM 0 HD11 ILE A 1 11.109 9.086 -4.282 1.00 34.13 H new ATOM 0 HD12 ILE A 1 11.420 7.507 -5.041 1.00 34.13 H new ATOM 0 HD13 ILE A 1 9.774 8.183 -5.035 1.00 34.13 H new ATOM 20 N LEU A 2 10.046 2.677 -2.562 1.00 33.43 N ATOM 21 CA LEU A 2 9.477 1.327 -2.669 1.00 2.13 C ATOM 22 C LEU A 2 8.544 1.071 -1.466 1.00 60.11 C ATOM 23 O LEU A 2 9.046 0.653 -0.412 1.00 73.45 O ATOM 24 CB LEU A 2 10.616 0.287 -2.859 1.00 31.44 C ATOM 25 CG LEU A 2 10.183 -1.082 -3.445 1.00 63.14 C ATOM 26 CD1 LEU A 2 11.353 -1.748 -4.188 1.00 3.41 C ATOM 27 CD2 LEU A 2 9.625 -2.059 -2.399 1.00 0.33 C ATOM 0 H LEU A 2 10.204 2.973 -1.599 1.00 33.43 H new ATOM 0 HA LEU A 2 8.851 1.225 -3.555 1.00 2.13 H new ATOM 0 HB2 LEU A 2 11.373 0.719 -3.514 1.00 31.44 H new ATOM 0 HB3 LEU A 2 11.091 0.115 -1.893 1.00 31.44 H new ATOM 0 HG LEU A 2 9.370 -0.858 -4.136 1.00 63.14 H new ATOM 0 HD11 LEU A 2 11.029 -2.707 -4.592 1.00 3.41 H new ATOM 0 HD12 LEU A 2 11.680 -1.103 -5.003 1.00 3.41 H new ATOM 0 HD13 LEU A 2 12.180 -1.906 -3.496 1.00 3.41 H new ATOM 0 HD21 LEU A 2 9.345 -2.993 -2.886 1.00 0.33 H new ATOM 0 HD22 LEU A 2 10.386 -2.258 -1.644 1.00 0.33 H new ATOM 0 HD23 LEU A 2 8.748 -1.621 -1.923 1.00 0.33 H new ATOM 39 N PRO A 3 7.221 1.331 -1.577 1.00 60.51 N ATOM 40 CA PRO A 3 6.245 0.998 -0.528 1.00 64.32 C ATOM 41 C PRO A 3 5.932 -0.512 -0.541 1.00 50.42 C ATOM 42 O PRO A 3 6.162 -1.176 -1.550 1.00 30.13 O ATOM 43 CB PRO A 3 5.003 1.830 -0.880 1.00 71.00 C ATOM 44 CG PRO A 3 5.056 1.973 -2.393 1.00 44.34 C ATOM 45 CD PRO A 3 6.551 1.960 -2.723 1.00 55.53 C ATOM 0 HA PRO A 3 6.612 1.220 0.474 1.00 64.32 H new ATOM 0 HB2 PRO A 3 4.088 1.332 -0.560 1.00 71.00 H new ATOM 0 HB3 PRO A 3 5.025 2.803 -0.388 1.00 71.00 H new ATOM 0 HG2 PRO A 3 4.532 1.155 -2.888 1.00 44.34 H new ATOM 0 HG3 PRO A 3 4.584 2.899 -2.722 1.00 44.34 H new ATOM 0 HD2 PRO A 3 6.742 1.402 -3.639 1.00 55.53 H new ATOM 0 HD3 PRO A 3 6.923 2.972 -2.883 1.00 55.53 H new ATOM 53 N TRP A 4 5.455 -1.046 0.592 1.00 61.53 N ATOM 54 CA TRP A 4 5.115 -2.458 0.827 1.00 71.12 C ATOM 55 C TRP A 4 6.372 -3.344 0.955 1.00 64.35 C ATOM 56 O TRP A 4 7.460 -2.967 0.511 1.00 13.23 O ATOM 57 CB TRP A 4 4.079 -2.997 -0.186 1.00 13.51 C ATOM 58 CG TRP A 4 3.367 -4.249 0.230 1.00 61.30 C ATOM 59 CD1 TRP A 4 2.490 -4.337 1.256 1.00 14.13 C ATOM 60 CD2 TRP A 4 3.454 -5.591 -0.341 1.00 23.02 C ATOM 61 NE1 TRP A 4 2.043 -5.637 1.368 1.00 1.42 N ATOM 62 CE2 TRP A 4 2.589 -6.452 0.399 1.00 73.44 C ATOM 63 CE3 TRP A 4 4.166 -6.170 -1.418 1.00 74.22 C ATOM 64 CZ2 TRP A 4 2.427 -7.812 0.080 1.00 0.30 C ATOM 65 CZ3 TRP A 4 4.008 -7.531 -1.753 1.00 24.13 C ATOM 66 CH2 TRP A 4 3.137 -8.350 -1.008 1.00 33.03 C ATOM 0 H TRP A 4 5.286 -0.471 1.418 1.00 61.53 H new ATOM 0 HA TRP A 4 4.618 -2.507 1.796 1.00 71.12 H new ATOM 0 HB2 TRP A 4 3.336 -2.220 -0.369 1.00 13.51 H new ATOM 0 HB3 TRP A 4 4.585 -3.184 -1.133 1.00 13.51 H new ATOM 0 HD1 TRP A 4 2.187 -3.516 1.889 1.00 14.13 H new ATOM 0 HE1 TRP A 4 1.388 -5.957 2.081 1.00 1.42 H new ATOM 0 HE3 TRP A 4 4.844 -5.558 -1.995 1.00 74.22 H new ATOM 0 HZ2 TRP A 4 1.766 -8.435 0.663 1.00 0.30 H new ATOM 0 HZ3 TRP A 4 4.557 -7.947 -2.585 1.00 24.13 H new ATOM 0 HH2 TRP A 4 3.015 -9.390 -1.272 1.00 33.03 H new ATOM 77 N LYS A 5 6.264 -4.496 1.618 1.00 51.43 N ATOM 78 CA LYS A 5 7.331 -5.476 1.802 1.00 30.10 C ATOM 79 C LYS A 5 6.703 -6.816 2.194 1.00 34.24 C ATOM 80 O LYS A 5 5.627 -6.834 2.790 1.00 4.12 O ATOM 81 CB LYS A 5 8.412 -4.948 2.787 1.00 53.45 C ATOM 82 CG LYS A 5 9.738 -4.556 2.097 1.00 74.44 C ATOM 83 CD LYS A 5 10.470 -3.350 2.726 1.00 32.22 C ATOM 84 CE LYS A 5 9.832 -1.970 2.452 1.00 71.12 C ATOM 85 NZ LYS A 5 9.696 -1.694 1.010 1.00 60.44 N1+ ATOM 0 H LYS A 5 5.391 -4.783 2.060 1.00 51.43 H new ATOM 0 HA LYS A 5 7.874 -5.641 0.871 1.00 30.10 H new ATOM 0 HB2 LYS A 5 8.017 -4.081 3.316 1.00 53.45 H new ATOM 0 HB3 LYS A 5 8.614 -5.714 3.536 1.00 53.45 H new ATOM 0 HG2 LYS A 5 10.407 -5.417 2.113 1.00 74.44 H new ATOM 0 HG3 LYS A 5 9.533 -4.332 1.050 1.00 74.44 H new ATOM 0 HD2 LYS A 5 10.521 -3.500 3.804 1.00 32.22 H new ATOM 0 HD3 LYS A 5 11.496 -3.337 2.357 1.00 32.22 H new ATOM 0 HE2 LYS A 5 8.850 -1.926 2.922 1.00 71.12 H new ATOM 0 HE3 LYS A 5 10.441 -1.192 2.913 1.00 71.12 H new ATOM 0 HZ1 LYS A 5 9.474 -0.688 0.869 1.00 60.44 H new ATOM 0 HZ2 LYS A 5 10.588 -1.923 0.527 1.00 60.44 H new ATOM 0 HZ3 LYS A 5 8.930 -2.276 0.616 1.00 60.44 H new ATOM 99 N TRP A 6 7.363 -7.926 1.847 1.00 10.01 N ATOM 100 CA TRP A 6 6.876 -9.290 2.029 1.00 33.32 C ATOM 101 C TRP A 6 8.076 -10.229 2.247 1.00 41.55 C ATOM 102 O TRP A 6 9.144 -9.769 2.658 1.00 40.21 O ATOM 103 CB TRP A 6 5.929 -9.663 0.863 1.00 33.41 C ATOM 104 CG TRP A 6 4.808 -10.601 1.195 1.00 50.45 C ATOM 105 CD1 TRP A 6 3.878 -10.394 2.154 1.00 1.12 C ATOM 106 CD2 TRP A 6 4.456 -11.868 0.562 1.00 13.01 C ATOM 107 NE1 TRP A 6 2.987 -11.450 2.171 1.00 44.55 N ATOM 108 CE2 TRP A 6 3.290 -12.386 1.206 1.00 71.24 C ATOM 109 CE3 TRP A 6 4.990 -12.633 -0.501 1.00 75.32 C ATOM 110 CZ2 TRP A 6 2.693 -13.600 0.820 1.00 60.34 C ATOM 111 CZ3 TRP A 6 4.408 -13.855 -0.891 1.00 34.45 C ATOM 112 CH2 TRP A 6 3.260 -14.339 -0.235 1.00 61.53 C ATOM 0 H TRP A 6 8.287 -7.893 1.415 1.00 10.01 H new ATOM 0 HA TRP A 6 6.265 -9.392 2.926 1.00 33.32 H new ATOM 0 HB2 TRP A 6 5.500 -8.744 0.463 1.00 33.41 H new ATOM 0 HB3 TRP A 6 6.525 -10.110 0.067 1.00 33.41 H new ATOM 0 HD1 TRP A 6 3.838 -9.535 2.807 1.00 1.12 H new ATOM 0 HE1 TRP A 6 2.202 -11.527 2.818 1.00 44.55 H new ATOM 0 HE3 TRP A 6 5.863 -12.272 -1.025 1.00 75.32 H new ATOM 0 HZ2 TRP A 6 1.810 -13.960 1.327 1.00 60.34 H new ATOM 0 HZ3 TRP A 6 4.845 -14.424 -1.698 1.00 34.45 H new ATOM 0 HH2 TRP A 6 2.816 -15.275 -0.541 1.00 61.53 H new ATOM 123 N LYS A 7 7.911 -11.531 1.997 1.00 5.03 N ATOM 124 CA LYS A 7 8.939 -12.569 2.093 1.00 10.53 C ATOM 125 C LYS A 7 8.820 -13.528 0.897 1.00 73.35 C ATOM 126 O LYS A 7 7.983 -13.319 0.024 1.00 14.52 O ATOM 127 CB LYS A 7 8.899 -13.263 3.479 1.00 64.53 C ATOM 128 CG LYS A 7 9.349 -12.360 4.644 1.00 45.51 C ATOM 129 CD LYS A 7 9.470 -13.107 5.981 1.00 22.03 C ATOM 130 CE LYS A 7 9.918 -12.179 7.125 1.00 43.21 C ATOM 131 NZ LYS A 7 10.035 -12.903 8.407 1.00 62.12 N1+ ATOM 0 H LYS A 7 7.009 -11.908 1.707 1.00 5.03 H new ATOM 0 HA LYS A 7 9.931 -12.123 2.031 1.00 10.53 H new ATOM 0 HB2 LYS A 7 7.883 -13.609 3.672 1.00 64.53 H new ATOM 0 HB3 LYS A 7 9.537 -14.147 3.450 1.00 64.53 H new ATOM 0 HG2 LYS A 7 10.312 -11.913 4.397 1.00 45.51 H new ATOM 0 HG3 LYS A 7 8.637 -11.542 4.756 1.00 45.51 H new ATOM 0 HD2 LYS A 7 8.509 -13.555 6.234 1.00 22.03 H new ATOM 0 HD3 LYS A 7 10.185 -13.923 5.876 1.00 22.03 H new ATOM 0 HE2 LYS A 7 10.878 -11.729 6.873 1.00 43.21 H new ATOM 0 HE3 LYS A 7 9.203 -11.364 7.232 1.00 43.21 H new ATOM 0 HZ1 LYS A 7 10.339 -12.244 9.152 1.00 62.12 H new ATOM 0 HZ2 LYS A 7 9.113 -13.311 8.661 1.00 62.12 H new ATOM 0 HZ3 LYS A 7 10.736 -13.665 8.313 1.00 62.12 H new ATOM 145 N TRP A 8 9.665 -14.568 0.856 1.00 25.42 N ATOM 146 CA TRP A 8 9.698 -15.590 -0.193 1.00 1.54 C ATOM 147 C TRP A 8 8.403 -16.421 -0.218 1.00 22.23 C ATOM 148 O TRP A 8 7.903 -16.805 0.841 1.00 32.13 O ATOM 149 CB TRP A 8 10.899 -16.540 0.057 1.00 54.32 C ATOM 150 CG TRP A 8 12.018 -16.478 -0.938 1.00 71.22 C ATOM 151 CD1 TRP A 8 12.319 -17.440 -1.840 1.00 54.22 C ATOM 152 CD2 TRP A 8 13.028 -15.438 -1.112 1.00 43.22 C ATOM 153 NE1 TRP A 8 13.424 -17.057 -2.577 1.00 53.12 N ATOM 154 CE2 TRP A 8 13.923 -15.844 -2.151 1.00 61.44 C ATOM 155 CE3 TRP A 8 13.300 -14.203 -0.479 1.00 22.23 C ATOM 156 CZ2 TRP A 8 15.036 -15.073 -2.527 1.00 23.22 C ATOM 157 CZ3 TRP A 8 14.415 -13.422 -0.846 1.00 24.30 C ATOM 158 CH2 TRP A 8 15.282 -13.856 -1.867 1.00 71.34 C ATOM 0 H TRP A 8 10.368 -14.724 1.579 1.00 25.42 H new ATOM 0 HA TRP A 8 9.798 -15.083 -1.153 1.00 1.54 H new ATOM 0 HB2 TRP A 8 11.307 -16.322 1.044 1.00 54.32 H new ATOM 0 HB3 TRP A 8 10.525 -17.563 0.086 1.00 54.32 H new ATOM 0 HD1 TRP A 8 11.778 -18.366 -1.965 1.00 54.22 H new ATOM 0 HE1 TRP A 8 13.821 -17.604 -3.341 1.00 53.12 H new ATOM 0 HE3 TRP A 8 12.641 -13.851 0.301 1.00 22.23 H new ATOM 0 HZ2 TRP A 8 15.695 -15.411 -3.313 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 14.605 -12.486 -0.341 1.00 24.30 H new ATOM 0 HH2 TRP A 8 16.135 -13.255 -2.143 1.00 71.34 H new ATOM 169 N THR A 9 7.905 -16.744 -1.416 1.00 25.21 N ATOM 170 CA THR A 9 6.859 -17.744 -1.659 1.00 12.20 C ATOM 171 C THR A 9 7.194 -19.147 -1.081 1.00 41.15 C ATOM 172 O THR A 9 8.359 -19.556 -1.136 1.00 51.33 O ATOM 173 CB THR A 9 6.445 -17.793 -3.161 1.00 24.02 C ATOM 174 OG1 THR A 9 7.463 -18.281 -4.070 1.00 31.33 O ATOM 175 CG2 THR A 9 5.852 -16.479 -3.701 1.00 64.25 C ATOM 0 H THR A 9 8.231 -16.300 -2.275 1.00 25.21 H new ATOM 0 HA THR A 9 5.986 -17.411 -1.098 1.00 12.20 H new ATOM 0 HB THR A 9 5.651 -18.540 -3.141 1.00 24.02 H new ATOM 0 HG1 THR A 9 7.113 -18.277 -4.985 1.00 31.33 H new ATOM 0 HG21 THR A 9 5.592 -16.602 -4.752 1.00 64.25 H new ATOM 0 HG22 THR A 9 4.957 -16.223 -3.133 1.00 64.25 H new ATOM 0 HG23 THR A 9 6.586 -15.680 -3.600 1.00 64.25 H new