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= -0.228 K(o=-0.23,f=-0.87) USER MOD Single : A 6 HIS : no HD1:sc= -0.0927 X(o=-0.093,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= -0.145 (180deg=-0.593) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N HIS A 3 1.541 -4.559 -4.414 1.00 41.34 N ATOM 30 CA HIS A 3 1.973 -5.858 -3.913 1.00 22.43 C ATOM 31 C HIS A 3 2.062 -6.876 -5.046 1.00 34.11 C ATOM 32 O HIS A 3 1.475 -6.704 -6.115 1.00 4.22 O ATOM 33 CB HIS A 3 1.010 -6.359 -2.836 1.00 70.00 C ATOM 34 CG HIS A 3 1.420 -5.985 -1.445 1.00 31.01 C ATOM 35 ND1 HIS A 3 2.726 -6.036 -1.006 1.00 0.31 N ATOM 36 CD2 HIS A 3 0.687 -5.551 -0.393 1.00 4.24 C ATOM 37 CE1 HIS A 3 2.779 -5.651 0.257 1.00 41.53 C ATOM 38 NE2 HIS A 3 1.555 -5.350 0.653 1.00 63.35 N ATOM 0 HA HIS A 3 2.965 -5.739 -3.476 1.00 22.43 H new ATOM 0 HB2 HIS A 3 0.016 -5.957 -3.033 1.00 70.00 H new ATOM 0 HB3 HIS A 3 0.934 -7.444 -2.904 1.00 70.00 H new ATOM 0 HD2 HIS A 3 -0.381 -5.392 -0.379 1.00 4.24 H new ATOM 0 HE1 HIS A 3 3.671 -5.592 0.863 1.00 41.53 H new ATOM 0 HE2 HIS A 3 1.297 -5.022 1.584 1.00 63.35 H new ATOM 46 N PRO A 4 2.812 -7.962 -4.809 1.00 62.34 N ATOM 47 CA PRO A 4 2.995 -9.029 -5.798 1.00 43.34 C ATOM 48 C PRO A 4 1.722 -9.837 -6.022 1.00 13.02 C ATOM 49 O PRO A 4 1.587 -10.953 -5.522 1.00 3.25 O ATOM 50 CB PRO A 4 4.084 -9.907 -5.176 1.00 14.21 C ATOM 51 CG PRO A 4 3.973 -9.665 -3.710 1.00 70.10 C ATOM 52 CD PRO A 4 3.540 -8.233 -3.558 1.00 74.20 C ATOM 0 HA PRO A 4 3.256 -8.634 -6.780 1.00 43.34 H new ATOM 0 HB2 PRO A 4 3.930 -10.959 -5.417 1.00 14.21 H new ATOM 0 HB3 PRO A 4 5.072 -9.636 -5.548 1.00 14.21 H new ATOM 0 HG2 PRO A 4 3.249 -10.342 -3.257 1.00 70.10 H new ATOM 0 HG3 PRO A 4 4.927 -9.839 -3.212 1.00 70.10 H new ATOM 0 HD2 PRO A 4 2.902 -8.097 -2.684 1.00 74.20 H new ATOM 0 HD3 PRO A 4 4.393 -7.566 -3.437 1.00 74.20 H new ATOM 60 N GLY A 5 0.788 -9.266 -6.777 1.00 45.14 N ATOM 61 CA GLY A 5 -0.462 -9.948 -7.054 1.00 32.21 C ATOM 62 C GLY A 5 -0.436 -10.695 -8.373 1.00 0.03 C ATOM 63 O GLY A 5 -1.095 -11.724 -8.525 1.00 55.33 O ATOM 0 H GLY A 5 0.875 -8.343 -7.202 1.00 45.14 H new ATOM 0 HA2 GLY A 5 -0.676 -10.649 -6.247 1.00 32.21 H new ATOM 0 HA3 GLY A 5 -1.274 -9.221 -7.068 1.00 32.21 H new ATOM 67 N HIS A 6 0.327 -10.176 -9.330 1.00 33.11 N ATOM 68 CA HIS A 6 0.435 -10.800 -10.644 1.00 22.44 C ATOM 69 C HIS A 6 1.305 -12.052 -10.580 1.00 71.31 C ATOM 70 O HIS A 6 1.028 -13.048 -11.250 1.00 72.11 O ATOM 71 CB HIS A 6 1.017 -9.812 -11.655 1.00 31.02 C ATOM 72 CG HIS A 6 0.743 -10.182 -13.080 1.00 32.20 C ATOM 73 ND1 HIS A 6 1.336 -9.546 -14.150 1.00 55.02 N ATOM 74 CD2 HIS A 6 -0.065 -11.131 -13.609 1.00 12.34 C ATOM 75 CE1 HIS A 6 0.903 -10.086 -15.275 1.00 53.04 C ATOM 76 NE2 HIS A 6 0.052 -11.050 -14.974 1.00 72.44 N ATOM 0 H HIS A 6 0.879 -9.325 -9.220 1.00 33.11 H new ATOM 0 HA HIS A 6 -0.566 -11.089 -10.965 1.00 22.44 H new ATOM 0 HB2 HIS A 6 0.606 -8.821 -11.460 1.00 31.02 H new ATOM 0 HB3 HIS A 6 2.095 -9.745 -11.506 1.00 31.02 H new ATOM 0 HD2 HIS A 6 -0.686 -11.823 -13.059 1.00 12.34 H new ATOM 0 HE1 HIS A 6 1.195 -9.790 -16.272 1.00 53.04 H new ATOM 0 HE2 HIS A 6 -0.439 -11.639 -15.647 1.00 72.44 H new ATOM 84 N LEU A 7 2.357 -11.995 -9.772 1.00 24.14 N ATOM 85 CA LEU A 7 3.269 -13.124 -9.621 1.00 33.31 C ATOM 86 C LEU A 7 2.731 -14.126 -8.604 1.00 3.24 C ATOM 87 O LEU A 7 3.231 -15.246 -8.495 1.00 1.45 O ATOM 88 CB LEU A 7 4.652 -12.634 -9.190 1.00 21.55 C ATOM 89 CG LEU A 7 4.698 -11.789 -7.917 1.00 11.54 C ATOM 90 CD1 LEU A 7 5.465 -12.513 -6.821 1.00 61.05 C ATOM 91 CD2 LEU A 7 5.324 -10.431 -8.201 1.00 22.05 C ATOM 0 H LEU A 7 2.600 -11.179 -9.211 1.00 24.14 H new ATOM 0 HA LEU A 7 3.353 -13.624 -10.586 1.00 33.31 H new ATOM 0 HB2 LEU A 7 5.295 -13.502 -9.049 1.00 21.55 H new ATOM 0 HB3 LEU A 7 5.079 -12.050 -10.005 1.00 21.55 H new ATOM 0 HG LEU A 7 3.676 -11.631 -7.572 1.00 11.54 H new ATOM 0 HD11 LEU A 7 5.487 -11.895 -5.923 1.00 61.05 H new ATOM 0 HD12 LEU A 7 4.974 -13.460 -6.598 1.00 61.05 H new ATOM 0 HD13 LEU A 7 6.485 -12.703 -7.155 1.00 61.05 H new ATOM 0 HD21 LEU A 7 5.349 -9.843 -7.284 1.00 22.05 H new ATOM 0 HD22 LEU A 7 6.340 -10.569 -8.571 1.00 22.05 H new ATOM 0 HD23 LEU A 7 4.732 -9.907 -8.952 1.00 22.05 H new ATOM 103 N LYS A 8 1.708 -13.716 -7.862 1.00 21.15 N ATOM 104 CA LYS A 8 1.099 -14.577 -6.855 1.00 70.40 C ATOM 105 C LYS A 8 1.027 -16.020 -7.345 1.00 24.22 C ATOM 106 O LYS A 8 1.131 -16.959 -6.557 1.00 32.31 O ATOM 107 CB LYS A 8 -0.304 -14.076 -6.506 1.00 51.23 C ATOM 108 CG LYS A 8 -1.349 -14.412 -7.557 1.00 4.33 C ATOM 109 CD LYS A 8 -2.039 -15.731 -7.254 1.00 71.15 C ATOM 110 CE LYS A 8 -3.481 -15.729 -7.739 1.00 20.33 C ATOM 111 NZ LYS A 8 -4.308 -14.725 -7.014 1.00 71.21 N ATOM 0 H LYS A 8 1.283 -12.792 -7.939 1.00 21.15 H new ATOM 0 HA LYS A 8 1.722 -14.545 -5.961 1.00 70.40 H new ATOM 0 HB2 LYS A 8 -0.608 -14.508 -5.552 1.00 51.23 H new ATOM 0 HB3 LYS A 8 -0.271 -12.995 -6.371 1.00 51.23 H new ATOM 0 HG2 LYS A 8 -2.090 -13.614 -7.602 1.00 4.33 H new ATOM 0 HG3 LYS A 8 -0.876 -14.464 -8.538 1.00 4.33 H new ATOM 0 HD2 LYS A 8 -1.495 -16.546 -7.731 1.00 71.15 H new ATOM 0 HD3 LYS A 8 -2.015 -15.917 -6.180 1.00 71.15 H new ATOM 0 HE2 LYS A 8 -3.505 -15.516 -8.808 1.00 20.33 H new ATOM 0 HE3 LYS A 8 -3.912 -16.721 -7.603 1.00 20.33 H new ATOM 0 HZ1 LYS A 8 -5.304 -15.023 -7.024 1.00 71.21 H new ATOM 0 HZ2 LYS A 8 -3.979 -14.649 -6.030 1.00 71.21 H new ATOM 0 HZ3 LYS A 8 -4.219 -13.800 -7.481 1.00 71.21 H new ATOM 125 N GLY A 9 0.851 -16.189 -8.652 1.00 10.20 N ATOM 126 CA GLY A 9 0.770 -17.520 -9.224 1.00 22.11 C ATOM 127 C GLY A 9 2.052 -18.309 -9.040 1.00 55.22 C ATOM 128 O GLY A 9 2.469 -18.574 -7.913 1.00 32.12 O ATOM 0 H GLY A 9 0.763 -15.428 -9.325 1.00 10.20 H new ATOM 0 HA2 GLY A 9 -0.056 -18.061 -8.762 1.00 22.11 H new ATOM 0 HA3 GLY A 9 0.544 -17.442 -10.288 1.00 22.11 H new ATOM 132 N ARG A 10 2.677 -18.686 -10.151 1.00 33.13 N ATOM 133 CA ARG A 10 3.916 -19.452 -10.107 1.00 5.11 C ATOM 134 C ARG A 10 5.119 -18.530 -9.926 1.00 12.05 C ATOM 135 O ARG A 10 6.092 -18.887 -9.262 1.00 72.24 O ATOM 136 CB ARG A 10 4.079 -20.273 -11.387 1.00 71.51 C ATOM 137 CG ARG A 10 3.745 -21.746 -11.212 1.00 62.01 C ATOM 138 CD ARG A 10 2.253 -22.000 -11.359 1.00 22.43 C ATOM 139 NE ARG A 10 1.536 -21.789 -10.104 1.00 61.41 N ATOM 140 CZ ARG A 10 1.478 -22.691 -9.130 1.00 72.03 C ATOM 141 NH1 ARG A 10 2.091 -23.859 -9.266 1.00 3.42 N ATOM 142 NH2 ARG A 10 0.805 -22.425 -8.018 1.00 23.32 N ATOM 0 H ARG A 10 2.345 -18.473 -11.092 1.00 33.13 H new ATOM 0 HA ARG A 10 3.865 -20.128 -9.253 1.00 5.11 H new ATOM 0 HB2 ARG A 10 3.438 -19.853 -12.162 1.00 71.51 H new ATOM 0 HB3 ARG A 10 5.106 -20.181 -11.739 1.00 71.51 H new ATOM 0 HG2 ARG A 10 4.290 -22.334 -11.951 1.00 62.01 H new ATOM 0 HG3 ARG A 10 4.077 -22.081 -10.230 1.00 62.01 H new ATOM 0 HD2 ARG A 10 1.846 -21.339 -12.124 1.00 22.43 H new ATOM 0 HD3 ARG A 10 2.091 -23.022 -11.702 1.00 22.43 H new ATOM 0 HE ARG A 10 1.053 -20.901 -9.968 1.00 61.41 H new ATOM 0 HH11 ARG A 10 2.609 -24.067 -10.120 1.00 3.42 H new ATOM 0 HH12 ARG A 10 2.045 -24.550 -8.517 1.00 3.42 H new ATOM 0 HH21 ARG A 10 0.332 -21.528 -7.911 1.00 23.32 H new ATOM 0 HH22 ARG A 10 0.761 -23.118 -7.271 1.00 23.32 H new ATOM 156 N GLU A 11 5.043 -17.343 -10.520 1.00 63.31 N ATOM 157 CA GLU A 11 6.126 -16.372 -10.425 1.00 3.44 C ATOM 158 C GLU A 11 6.471 -16.083 -8.966 1.00 41.45 C ATOM 159 O GLU A 11 7.571 -15.624 -8.657 1.00 42.11 O ATOM 160 CB GLU A 11 5.740 -15.073 -11.136 1.00 23.01 C ATOM 161 CG GLU A 11 6.193 -15.015 -12.585 1.00 61.02 C ATOM 162 CD GLU A 11 5.774 -16.239 -13.377 1.00 2.33 C ATOM 163 OE1 GLU A 11 4.595 -16.306 -13.783 1.00 63.34 O ATOM 164 OE2 GLU A 11 6.624 -17.128 -13.589 1.00 62.21 O ATOM 0 H GLU A 11 4.244 -17.031 -11.071 1.00 63.31 H new ATOM 0 HA GLU A 11 7.004 -16.797 -10.911 1.00 3.44 H new ATOM 0 HB2 GLU A 11 4.657 -14.956 -11.098 1.00 23.01 H new ATOM 0 HB3 GLU A 11 6.171 -14.231 -10.595 1.00 23.01 H new ATOM 0 HG2 GLU A 11 5.779 -14.123 -13.056 1.00 61.02 H new ATOM 0 HG3 GLU A 11 7.278 -14.919 -12.619 1.00 61.02 H new ATOM 171 N ILE A 12 5.523 -16.354 -8.076 1.00 2.43 N ATOM 172 CA ILE A 12 5.726 -16.123 -6.651 1.00 23.52 C ATOM 173 C ILE A 12 7.045 -16.727 -6.179 1.00 33.11 C ATOM 174 O ILE A 12 7.628 -16.277 -5.193 1.00 71.44 O ATOM 175 CB ILE A 12 4.576 -16.715 -5.815 1.00 74.04 C ATOM 176 CG1 ILE A 12 4.701 -16.279 -4.354 1.00 55.31 C ATOM 177 CG2 ILE A 12 4.569 -18.233 -5.922 1.00 45.40 C ATOM 178 CD1 ILE A 12 3.483 -16.608 -3.519 1.00 22.31 C ATOM 0 H ILE A 12 4.607 -16.734 -8.316 1.00 2.43 H new ATOM 0 HA ILE A 12 5.751 -15.043 -6.507 1.00 23.52 H new ATOM 0 HB ILE A 12 3.631 -16.339 -6.207 1.00 74.04 H new ATOM 0 HG12 ILE A 12 5.574 -16.760 -3.913 1.00 55.31 H new ATOM 0 HG13 ILE A 12 4.877 -15.204 -4.318 1.00 55.31 H new ATOM 0 HG21 ILE A 12 3.750 -18.636 -5.326 1.00 45.40 H new ATOM 0 HG22 ILE A 12 4.436 -18.524 -6.964 1.00 45.40 H new ATOM 0 HG23 ILE A 12 5.516 -18.628 -5.553 1.00 45.40 H new ATOM 0 HD11 ILE A 12 3.642 -16.270 -2.495 1.00 22.31 H new ATOM 0 HD12 ILE A 12 2.610 -16.106 -3.935 1.00 22.31 H new ATOM 0 HD13 ILE A 12 3.318 -17.685 -3.524 1.00 22.31 H new ATOM 190 N GLY A 13 7.510 -17.749 -6.891 1.00 44.33 N ATOM 191 CA GLY A 13 8.758 -18.397 -6.531 1.00 50.42 C ATOM 192 C GLY A 13 9.901 -17.412 -6.384 1.00 62.23 C ATOM 193 O GLY A 13 10.780 -17.593 -5.542 1.00 63.03 O ATOM 0 H GLY A 13 7.045 -18.140 -7.710 1.00 44.33 H new ATOM 0 HA2 GLY A 13 8.626 -18.938 -5.594 1.00 50.42 H new ATOM 0 HA3 GLY A 13 9.014 -19.135 -7.292 1.00 50.42 H new ATOM 197 N MET A 14 9.891 -16.368 -7.207 1.00 34.41 N ATOM 198 CA MET A 14 10.935 -15.352 -7.165 1.00 4.14 C ATOM 199 C MET A 14 10.686 -14.363 -6.030 1.00 62.11 C ATOM 200 O MET A 14 11.611 -13.703 -5.556 1.00 54.41 O ATOM 201 CB MET A 14 11.007 -14.607 -8.499 1.00 72.52 C ATOM 202 CG MET A 14 11.455 -15.481 -9.659 1.00 64.33 C ATOM 203 SD MET A 14 13.209 -15.894 -9.580 1.00 72.04 S ATOM 204 CE MET A 14 13.823 -15.043 -11.032 1.00 74.21 C ATOM 0 H MET A 14 9.171 -16.204 -7.911 1.00 34.41 H new ATOM 0 HA MET A 14 11.886 -15.853 -6.985 1.00 4.14 H new ATOM 0 HB2 MET A 14 10.026 -14.190 -8.727 1.00 72.52 H new ATOM 0 HB3 MET A 14 11.695 -13.767 -8.400 1.00 72.52 H new ATOM 0 HG2 MET A 14 10.869 -16.400 -9.664 1.00 64.33 H new ATOM 0 HG3 MET A 14 11.249 -14.966 -10.597 1.00 64.33 H new ATOM 0 HE1 MET A 14 14.897 -15.204 -11.121 1.00 74.21 H new ATOM 0 HE2 MET A 14 13.323 -15.431 -11.920 1.00 74.21 H new ATOM 0 HE3 MET A 14 13.622 -13.976 -10.940 1.00 74.21 H new ATOM 214 N TRP A 15 9.433 -14.267 -5.600 1.00 44.54 N ATOM 215 CA TRP A 15 9.064 -13.357 -4.521 1.00 73.44 C ATOM 216 C TRP A 15 9.983 -13.537 -3.319 1.00 24.32 C ATOM 217 O TRP A 15 10.702 -12.615 -2.932 1.00 31.44 O ATOM 218 CB TRP A 15 7.610 -13.590 -4.107 1.00 11.14 C ATOM 219 CG TRP A 15 7.105 -12.581 -3.119 1.00 63.34 C ATOM 220 CD1 TRP A 15 7.535 -11.293 -2.972 1.00 35.33 C ATOM 221 CD2 TRP A 15 6.078 -12.779 -2.142 1.00 51.40 C ATOM 222 NE1 TRP A 15 6.836 -10.678 -1.961 1.00 53.12 N ATOM 223 CE2 TRP A 15 5.936 -11.567 -1.437 1.00 33.41 C ATOM 224 CE3 TRP A 15 5.263 -13.859 -1.795 1.00 71.42 C ATOM 225 CZ2 TRP A 15 5.013 -11.410 -0.406 1.00 72.43 C ATOM 226 CZ3 TRP A 15 4.348 -13.702 -0.772 1.00 34.11 C ATOM 227 CH2 TRP A 15 4.228 -12.485 -0.088 1.00 31.14 C ATOM 0 H TRP A 15 8.656 -14.807 -5.981 1.00 44.54 H new ATOM 0 HA TRP A 15 9.172 -12.336 -4.886 1.00 73.44 H new ATOM 0 HB2 TRP A 15 6.978 -13.566 -4.995 1.00 11.14 H new ATOM 0 HB3 TRP A 15 7.517 -14.587 -3.677 1.00 11.14 H new ATOM 0 HD1 TRP A 15 8.310 -10.827 -3.563 1.00 35.33 H new ATOM 0 HE1 TRP A 15 6.967 -9.715 -1.651 1.00 53.12 H new ATOM 0 HE3 TRP A 15 5.347 -14.801 -2.317 1.00 71.42 H new ATOM 0 HZ2 TRP A 15 4.920 -10.473 0.124 1.00 72.43 H new ATOM 0 HZ3 TRP A 15 3.714 -14.531 -0.495 1.00 34.11 H new ATOM 0 HH2 TRP A 15 3.502 -12.393 0.706 1.00 31.14 H new ATOM 238 N TYR A 16 9.957 -14.729 -2.732 1.00 54.31 N ATOM 239 CA TYR A 16 10.787 -15.028 -1.572 1.00 0.04 C ATOM 240 C TYR A 16 12.255 -15.154 -1.969 1.00 55.55 C ATOM 241 O TYR A 16 13.151 -14.919 -1.160 1.00 10.41 O ATOM 242 CB TYR A 16 10.317 -16.320 -0.901 1.00 54.21 C ATOM 243 CG TYR A 16 10.746 -17.572 -1.631 1.00 73.25 C ATOM 244 CD1 TYR A 16 11.975 -18.165 -1.371 1.00 42.10 C ATOM 245 CD2 TYR A 16 9.923 -18.162 -2.583 1.00 34.24 C ATOM 246 CE1 TYR A 16 12.372 -19.309 -2.036 1.00 50.23 C ATOM 247 CE2 TYR A 16 10.310 -19.307 -3.252 1.00 4.24 C ATOM 248 CZ TYR A 16 11.536 -19.876 -2.975 1.00 71.23 C ATOM 249 OH TYR A 16 11.927 -21.016 -3.641 1.00 14.44 O ATOM 0 H TYR A 16 9.370 -15.504 -3.041 1.00 54.31 H new ATOM 0 HA TYR A 16 10.690 -14.203 -0.866 1.00 0.04 H new ATOM 0 HB2 TYR A 16 10.705 -16.352 0.117 1.00 54.21 H new ATOM 0 HB3 TYR A 16 9.230 -16.307 -0.828 1.00 54.21 H new ATOM 0 HD1 TYR A 16 12.632 -17.724 -0.636 1.00 42.10 H new ATOM 0 HD2 TYR A 16 8.964 -17.717 -2.804 1.00 34.24 H new ATOM 0 HE1 TYR A 16 13.331 -19.757 -1.822 1.00 50.23 H new ATOM 0 HE2 TYR A 16 9.657 -19.754 -3.987 1.00 4.24 H new ATOM 0 HH TYR A 16 11.223 -21.287 -4.267 1.00 14.44 H new