USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 3 HIS : no HD1:sc= -0.0522 X(o=-0.052,f=-0.003) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl -138:sc= -0.0975 (180deg=-0.919) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N HIS A 3 2.285 -4.549 -4.197 1.00 73.30 N ATOM 30 CA HIS A 3 2.784 -5.856 -3.785 1.00 23.22 C ATOM 31 C HIS A 3 2.727 -6.849 -4.942 1.00 23.23 C ATOM 32 O HIS A 3 2.005 -6.659 -5.920 1.00 41.54 O ATOM 33 CB HIS A 3 1.973 -6.386 -2.602 1.00 51.02 C ATOM 34 CG HIS A 3 2.583 -6.075 -1.270 1.00 72.10 C ATOM 35 ND1 HIS A 3 2.389 -6.859 -0.152 1.00 64.24 N ATOM 36 CD2 HIS A 3 3.388 -5.059 -0.880 1.00 54.03 C ATOM 37 CE1 HIS A 3 3.047 -6.338 0.868 1.00 45.14 C ATOM 38 NE2 HIS A 3 3.662 -5.245 0.452 1.00 21.03 N ATOM 0 HA HIS A 3 3.824 -5.740 -3.480 1.00 23.22 H new ATOM 0 HB2 HIS A 3 0.970 -5.962 -2.641 1.00 51.02 H new ATOM 0 HB3 HIS A 3 1.866 -7.466 -2.700 1.00 51.02 H new ATOM 0 HD2 HIS A 3 3.748 -4.252 -1.501 1.00 54.03 H new ATOM 0 HE1 HIS A 3 3.077 -6.737 1.871 1.00 45.14 H new ATOM 0 HE2 HIS A 3 4.246 -4.638 1.027 1.00 21.03 H new ATOM 46 N PRO A 4 3.507 -7.935 -4.829 1.00 50.14 N ATOM 47 CA PRO A 4 3.563 -8.979 -5.857 1.00 11.02 C ATOM 48 C PRO A 4 2.274 -9.791 -5.929 1.00 24.23 C ATOM 49 O PRO A 4 2.222 -10.932 -5.471 1.00 14.35 O ATOM 50 CB PRO A 4 4.727 -9.862 -5.402 1.00 22.43 C ATOM 51 CG PRO A 4 4.809 -9.652 -3.929 1.00 70.31 C ATOM 52 CD PRO A 4 4.393 -8.227 -3.690 1.00 65.05 C ATOM 0 HA PRO A 4 3.692 -8.562 -6.856 1.00 11.02 H new ATOM 0 HB2 PRO A 4 4.547 -10.910 -5.643 1.00 22.43 H new ATOM 0 HB3 PRO A 4 5.656 -9.577 -5.895 1.00 22.43 H new ATOM 0 HG2 PRO A 4 4.154 -10.344 -3.399 1.00 70.31 H new ATOM 0 HG3 PRO A 4 5.821 -9.829 -3.565 1.00 70.31 H new ATOM 0 HD2 PRO A 4 3.874 -8.114 -2.738 1.00 65.05 H new ATOM 0 HD3 PRO A 4 5.252 -7.556 -3.667 1.00 65.05 H new ATOM 60 N GLY A 5 1.236 -9.196 -6.508 1.00 1.52 N ATOM 61 CA GLY A 5 -0.038 -9.879 -6.629 1.00 73.12 C ATOM 62 C GLY A 5 -0.212 -10.547 -7.979 1.00 2.21 C ATOM 63 O GLY A 5 -0.978 -11.501 -8.114 1.00 31.44 O ATOM 0 H GLY A 5 1.255 -8.253 -6.896 1.00 1.52 H new ATOM 0 HA2 GLY A 5 -0.121 -10.629 -5.843 1.00 73.12 H new ATOM 0 HA3 GLY A 5 -0.846 -9.164 -6.474 1.00 73.12 H new ATOM 67 N HIS A 6 0.500 -10.044 -8.982 1.00 42.43 N ATOM 68 CA HIS A 6 0.420 -10.597 -10.329 1.00 65.34 C ATOM 69 C HIS A 6 1.215 -11.896 -10.431 1.00 33.11 C ATOM 70 O HIS A 6 0.729 -12.893 -10.968 1.00 1.33 O ATOM 71 CB HIS A 6 0.942 -9.586 -11.351 1.00 34.11 C ATOM 72 CG HIS A 6 0.129 -9.532 -12.608 1.00 1.40 C ATOM 73 ND1 HIS A 6 -0.177 -10.649 -13.355 1.00 34.40 N ATOM 74 CD2 HIS A 6 -0.443 -8.485 -13.248 1.00 3.22 C ATOM 75 CE1 HIS A 6 -0.901 -10.292 -14.401 1.00 32.31 C ATOM 76 NE2 HIS A 6 -1.077 -8.984 -14.359 1.00 3.10 N ATOM 0 H HIS A 6 1.139 -9.254 -8.888 1.00 42.43 H new ATOM 0 HA HIS A 6 -0.626 -10.813 -10.544 1.00 65.34 H new ATOM 0 HB2 HIS A 6 0.958 -8.596 -10.895 1.00 34.11 H new ATOM 0 HB3 HIS A 6 1.972 -9.837 -11.605 1.00 34.11 H new ATOM 0 HD2 HIS A 6 -0.407 -7.450 -12.942 1.00 3.22 H new ATOM 0 HE1 HIS A 6 -1.284 -10.957 -15.161 1.00 32.31 H new ATOM 0 HE2 HIS A 6 -1.599 -8.434 -15.041 1.00 3.10 H new ATOM 84 N LEU A 7 2.438 -11.878 -9.913 1.00 11.30 N ATOM 85 CA LEU A 7 3.300 -13.054 -9.946 1.00 3.13 C ATOM 86 C LEU A 7 2.776 -14.140 -9.012 1.00 53.01 C ATOM 87 O LEU A 7 3.235 -15.282 -9.050 1.00 53.21 O ATOM 88 CB LEU A 7 4.729 -12.674 -9.553 1.00 21.01 C ATOM 89 CG LEU A 7 4.888 -11.957 -8.212 1.00 2.40 C ATOM 90 CD1 LEU A 7 5.769 -12.767 -7.274 1.00 61.31 C ATOM 91 CD2 LEU A 7 5.465 -10.564 -8.418 1.00 2.44 C ATOM 0 H LEU A 7 2.855 -11.062 -9.465 1.00 11.30 H new ATOM 0 HA LEU A 7 3.301 -13.445 -10.963 1.00 3.13 H new ATOM 0 HB2 LEU A 7 5.332 -13.582 -9.531 1.00 21.01 H new ATOM 0 HB3 LEU A 7 5.142 -12.036 -10.335 1.00 21.01 H new ATOM 0 HG LEU A 7 3.903 -11.858 -7.756 1.00 2.40 H new ATOM 0 HD11 LEU A 7 5.870 -12.241 -6.325 1.00 61.31 H new ATOM 0 HD12 LEU A 7 5.315 -13.743 -7.101 1.00 61.31 H new ATOM 0 HD13 LEU A 7 6.754 -12.899 -7.723 1.00 61.31 H new ATOM 0 HD21 LEU A 7 5.571 -10.068 -7.453 1.00 2.44 H new ATOM 0 HD22 LEU A 7 6.442 -10.642 -8.896 1.00 2.44 H new ATOM 0 HD23 LEU A 7 4.796 -9.983 -9.053 1.00 2.44 H new ATOM 103 N LYS A 8 1.810 -13.777 -8.175 1.00 75.41 N ATOM 104 CA LYS A 8 1.219 -14.721 -7.233 1.00 54.43 C ATOM 105 C LYS A 8 1.086 -16.105 -7.860 1.00 44.12 C ATOM 106 O LYS A 8 1.222 -17.121 -7.179 1.00 55.35 O ATOM 107 CB LYS A 8 -0.154 -14.223 -6.775 1.00 73.33 C ATOM 108 CG LYS A 8 -0.097 -13.308 -5.565 1.00 1.23 C ATOM 109 CD LYS A 8 -1.467 -12.747 -5.224 1.00 54.44 C ATOM 110 CE LYS A 8 -2.295 -13.742 -4.426 1.00 61.42 C ATOM 111 NZ LYS A 8 -3.291 -13.062 -3.553 1.00 53.14 N ATOM 0 H LYS A 8 1.420 -12.836 -8.130 1.00 75.41 H new ATOM 0 HA LYS A 8 1.879 -14.795 -6.369 1.00 54.43 H new ATOM 0 HB2 LYS A 8 -0.632 -13.693 -7.599 1.00 73.33 H new ATOM 0 HB3 LYS A 8 -0.783 -15.082 -6.541 1.00 73.33 H new ATOM 0 HG2 LYS A 8 0.295 -13.859 -4.710 1.00 1.23 H new ATOM 0 HG3 LYS A 8 0.594 -12.488 -5.760 1.00 1.23 H new ATOM 0 HD2 LYS A 8 -1.352 -11.826 -4.652 1.00 54.44 H new ATOM 0 HD3 LYS A 8 -1.994 -12.488 -6.142 1.00 54.44 H new ATOM 0 HE2 LYS A 8 -2.812 -14.415 -5.110 1.00 61.42 H new ATOM 0 HE3 LYS A 8 -1.634 -14.355 -3.813 1.00 61.42 H new ATOM 0 HZ1 LYS A 8 -3.835 -13.775 -3.026 1.00 53.14 H new ATOM 0 HZ2 LYS A 8 -2.797 -12.439 -2.883 1.00 53.14 H new ATOM 0 HZ3 LYS A 8 -3.938 -12.497 -4.139 1.00 53.14 H new ATOM 125 N GLY A 9 0.823 -16.137 -9.163 1.00 74.01 N ATOM 126 CA GLY A 9 0.678 -17.402 -9.860 1.00 2.13 C ATOM 127 C GLY A 9 1.949 -18.227 -9.833 1.00 24.02 C ATOM 128 O GLY A 9 2.447 -18.578 -8.763 1.00 3.42 O ATOM 0 H GLY A 9 0.708 -15.310 -9.748 1.00 74.01 H new ATOM 0 HA2 GLY A 9 -0.132 -17.973 -9.406 1.00 2.13 H new ATOM 0 HA3 GLY A 9 0.393 -17.213 -10.895 1.00 2.13 H new ATOM 132 N ARG A 10 2.475 -18.539 -11.013 1.00 23.53 N ATOM 133 CA ARG A 10 3.695 -19.331 -11.120 1.00 73.31 C ATOM 134 C ARG A 10 4.931 -18.451 -10.961 1.00 54.40 C ATOM 135 O ARG A 10 5.954 -18.890 -10.439 1.00 22.44 O ATOM 136 CB ARG A 10 3.741 -20.055 -12.467 1.00 21.31 C ATOM 137 CG ARG A 10 3.395 -21.533 -12.377 1.00 4.45 C ATOM 138 CD ARG A 10 4.462 -22.309 -11.621 1.00 23.13 C ATOM 139 NE ARG A 10 4.217 -23.748 -11.652 1.00 32.43 N ATOM 140 CZ ARG A 10 3.238 -24.342 -10.978 1.00 13.31 C ATOM 141 NH1 ARG A 10 2.417 -23.623 -10.225 1.00 14.01 N ATOM 142 NH2 ARG A 10 3.078 -25.657 -11.057 1.00 3.40 N ATOM 0 H ARG A 10 2.076 -18.256 -11.908 1.00 23.53 H new ATOM 0 HA ARG A 10 3.691 -20.069 -10.318 1.00 73.31 H new ATOM 0 HB2 ARG A 10 3.048 -19.570 -13.154 1.00 21.31 H new ATOM 0 HB3 ARG A 10 4.739 -19.949 -12.893 1.00 21.31 H new ATOM 0 HG2 ARG A 10 2.434 -21.653 -11.878 1.00 4.45 H new ATOM 0 HG3 ARG A 10 3.287 -21.944 -13.381 1.00 4.45 H new ATOM 0 HD2 ARG A 10 5.439 -22.098 -12.055 1.00 23.13 H new ATOM 0 HD3 ARG A 10 4.493 -21.969 -10.586 1.00 23.13 H new ATOM 0 HE ARG A 10 4.831 -24.329 -12.222 1.00 32.43 H new ATOM 0 HH11 ARG A 10 2.536 -22.612 -10.162 1.00 14.01 H new ATOM 0 HH12 ARG A 10 1.666 -24.081 -9.708 1.00 14.01 H new ATOM 0 HH21 ARG A 10 3.707 -26.213 -11.636 1.00 3.40 H new ATOM 0 HH22 ARG A 10 2.326 -26.111 -10.539 1.00 3.40 H new ATOM 156 N GLU A 11 4.826 -17.206 -11.416 1.00 5.22 N ATOM 157 CA GLU A 11 5.937 -16.265 -11.325 1.00 15.33 C ATOM 158 C GLU A 11 6.414 -16.124 -9.882 1.00 73.11 C ATOM 159 O GLU A 11 7.545 -15.709 -9.629 1.00 42.03 O ATOM 160 CB GLU A 11 5.521 -14.897 -11.872 1.00 21.34 C ATOM 161 CG GLU A 11 5.897 -14.684 -13.328 1.00 65.42 C ATOM 162 CD GLU A 11 5.410 -15.805 -14.226 1.00 43.24 C ATOM 163 OE1 GLU A 11 4.194 -16.086 -14.218 1.00 32.52 O ATOM 164 OE2 GLU A 11 6.246 -16.400 -14.938 1.00 44.23 O ATOM 0 H GLU A 11 3.985 -16.826 -11.850 1.00 5.22 H new ATOM 0 HA GLU A 11 6.760 -16.654 -11.925 1.00 15.33 H new ATOM 0 HB2 GLU A 11 4.442 -14.785 -11.764 1.00 21.34 H new ATOM 0 HB3 GLU A 11 5.985 -14.117 -11.268 1.00 21.34 H new ATOM 0 HG2 GLU A 11 5.478 -13.739 -13.673 1.00 65.42 H new ATOM 0 HG3 GLU A 11 6.981 -14.601 -13.411 1.00 65.42 H new ATOM 171 N ILE A 12 5.543 -16.472 -8.941 1.00 21.23 N ATOM 172 CA ILE A 12 5.875 -16.385 -7.524 1.00 62.41 C ATOM 173 C ILE A 12 7.209 -17.063 -7.230 1.00 3.23 C ATOM 174 O ILE A 12 7.885 -16.730 -6.257 1.00 43.23 O ATOM 175 CB ILE A 12 4.782 -17.028 -6.649 1.00 43.53 C ATOM 176 CG1 ILE A 12 5.047 -16.739 -5.170 1.00 65.22 C ATOM 177 CG2 ILE A 12 4.717 -18.527 -6.899 1.00 10.11 C ATOM 178 CD1 ILE A 12 3.806 -16.812 -4.309 1.00 4.35 C ATOM 0 H ILE A 12 4.603 -16.817 -9.134 1.00 21.23 H new ATOM 0 HA ILE A 12 5.947 -15.325 -7.281 1.00 62.41 H new ATOM 0 HB ILE A 12 3.819 -16.593 -6.918 1.00 43.53 H new ATOM 0 HG12 ILE A 12 5.782 -17.451 -4.795 1.00 65.22 H new ATOM 0 HG13 ILE A 12 5.487 -15.746 -5.075 1.00 65.22 H new ATOM 0 HG21 ILE A 12 3.940 -18.967 -6.274 1.00 10.11 H new ATOM 0 HG22 ILE A 12 4.486 -18.711 -7.948 1.00 10.11 H new ATOM 0 HG23 ILE A 12 5.678 -18.979 -6.655 1.00 10.11 H new ATOM 0 HD11 ILE A 12 4.069 -16.596 -3.273 1.00 4.35 H new ATOM 0 HD12 ILE A 12 3.077 -16.081 -4.658 1.00 4.35 H new ATOM 0 HD13 ILE A 12 3.377 -17.812 -4.374 1.00 4.35 H new ATOM 190 N GLY A 13 7.584 -18.015 -8.079 1.00 35.32 N ATOM 191 CA GLY A 13 8.837 -18.724 -7.894 1.00 15.43 C ATOM 192 C GLY A 13 10.018 -17.785 -7.755 1.00 44.42 C ATOM 193 O GLY A 13 10.965 -18.071 -7.023 1.00 32.52 O ATOM 0 H GLY A 13 7.042 -18.308 -8.892 1.00 35.32 H new ATOM 0 HA2 GLY A 13 8.768 -19.351 -7.005 1.00 15.43 H new ATOM 0 HA3 GLY A 13 9.003 -19.389 -8.741 1.00 15.43 H new ATOM 197 N MET A 14 9.965 -16.660 -8.462 1.00 32.32 N ATOM 198 CA MET A 14 11.040 -15.676 -8.414 1.00 61.32 C ATOM 199 C MET A 14 10.929 -14.810 -7.164 1.00 1.32 C ATOM 200 O MET A 14 11.914 -14.225 -6.714 1.00 3.14 O ATOM 201 CB MET A 14 11.009 -14.795 -9.664 1.00 43.23 C ATOM 202 CG MET A 14 11.314 -15.550 -10.948 1.00 13.20 C ATOM 203 SD MET A 14 13.038 -16.063 -11.059 1.00 65.44 S ATOM 204 CE MET A 14 12.922 -17.763 -10.505 1.00 42.40 C ATOM 0 H MET A 14 9.189 -16.408 -9.074 1.00 32.32 H new ATOM 0 HA MET A 14 11.989 -16.212 -8.379 1.00 61.32 H new ATOM 0 HB2 MET A 14 10.025 -14.333 -9.749 1.00 43.23 H new ATOM 0 HB3 MET A 14 11.731 -13.987 -9.547 1.00 43.23 H new ATOM 0 HG2 MET A 14 10.673 -16.429 -11.009 1.00 13.20 H new ATOM 0 HG3 MET A 14 11.071 -14.919 -11.803 1.00 13.20 H new ATOM 0 HE1 MET A 14 13.754 -17.986 -9.837 1.00 42.40 H new ATOM 0 HE2 MET A 14 11.982 -17.909 -9.974 1.00 42.40 H new ATOM 0 HE3 MET A 14 12.959 -18.430 -11.366 1.00 42.40 H new ATOM 214 N TRP A 15 9.725 -14.732 -6.609 1.00 2.23 N ATOM 215 CA TRP A 15 9.487 -13.936 -5.410 1.00 54.21 C ATOM 216 C TRP A 15 10.498 -14.276 -4.321 1.00 12.53 C ATOM 217 O TRP A 15 11.260 -13.416 -3.879 1.00 3.14 O ATOM 218 CB TRP A 15 8.065 -14.167 -4.894 1.00 44.11 C ATOM 219 CG TRP A 15 7.646 -13.181 -3.846 1.00 25.24 C ATOM 220 CD1 TRP A 15 8.110 -11.907 -3.687 1.00 43.51 C ATOM 221 CD2 TRP A 15 6.681 -13.391 -2.809 1.00 51.34 C ATOM 222 NE1 TRP A 15 7.491 -11.311 -2.615 1.00 1.13 N ATOM 223 CE2 TRP A 15 6.609 -12.200 -2.060 1.00 23.21 C ATOM 224 CE3 TRP A 15 5.868 -14.467 -2.443 1.00 65.01 C ATOM 225 CZ2 TRP A 15 5.759 -12.059 -0.967 1.00 34.33 C ATOM 226 CZ3 TRP A 15 5.025 -14.326 -1.358 1.00 0.33 C ATOM 227 CH2 TRP A 15 4.975 -13.129 -0.630 1.00 75.12 C ATOM 0 H TRP A 15 8.899 -15.210 -6.969 1.00 2.23 H new ATOM 0 HA TRP A 15 9.605 -12.885 -5.673 1.00 54.21 H new ATOM 0 HB2 TRP A 15 7.369 -14.114 -5.731 1.00 44.11 H new ATOM 0 HB3 TRP A 15 7.994 -15.174 -4.484 1.00 44.11 H new ATOM 0 HD1 TRP A 15 8.854 -11.437 -4.312 1.00 43.51 H new ATOM 0 HE1 TRP A 15 7.661 -10.361 -2.286 1.00 1.13 H new ATOM 0 HE3 TRP A 15 5.898 -15.393 -2.999 1.00 65.01 H new ATOM 0 HZ2 TRP A 15 5.719 -11.138 -0.405 1.00 34.33 H new ATOM 0 HZ3 TRP A 15 4.394 -15.152 -1.065 1.00 0.33 H new ATOM 0 HH2 TRP A 15 4.305 -13.050 0.213 1.00 75.12 H new ATOM 238 N TYR A 16 10.499 -15.533 -3.892 1.00 41.13 N ATOM 239 CA TYR A 16 11.416 -15.985 -2.853 1.00 31.04 C ATOM 240 C TYR A 16 12.855 -15.612 -3.195 1.00 60.55 C ATOM 241 O TYR A 16 13.597 -15.114 -2.350 1.00 23.21 O ATOM 242 CB TYR A 16 11.300 -17.499 -2.664 1.00 41.42 C ATOM 243 CG TYR A 16 11.411 -17.940 -1.222 1.00 44.43 C ATOM 244 CD1 TYR A 16 10.361 -17.748 -0.333 1.00 40.13 C ATOM 245 CD2 TYR A 16 12.567 -18.549 -0.749 1.00 60.11 C ATOM 246 CE1 TYR A 16 10.459 -18.149 0.985 1.00 12.40 C ATOM 247 CE2 TYR A 16 12.673 -18.954 0.567 1.00 21.44 C ATOM 248 CZ TYR A 16 11.617 -18.752 1.431 1.00 54.54 C ATOM 249 OH TYR A 16 11.717 -19.153 2.743 1.00 64.42 O ATOM 0 H TYR A 16 9.875 -16.257 -4.248 1.00 41.13 H new ATOM 0 HA TYR A 16 11.143 -15.488 -1.922 1.00 31.04 H new ATOM 0 HB2 TYR A 16 10.344 -17.834 -3.065 1.00 41.42 H new ATOM 0 HB3 TYR A 16 12.080 -17.990 -3.246 1.00 41.42 H new ATOM 0 HD1 TYR A 16 9.452 -17.277 -0.678 1.00 40.13 H new ATOM 0 HD2 TYR A 16 13.397 -18.708 -1.422 1.00 60.11 H new ATOM 0 HE1 TYR A 16 9.633 -17.991 1.663 1.00 12.40 H new ATOM 0 HE2 TYR A 16 13.578 -19.427 0.918 1.00 21.44 H new ATOM 0 HH TYR A 16 12.595 -19.561 2.894 1.00 64.42 H new