USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 hydrogens (5 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 HE2:sc= -2.73 K(o=-2.7,f=-4.1) USER MOD Single : A 9 MET CE :methyl -165:sc= -0.0012 (180deg=-0.252) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -22.130 29.300 -21.361 1.00 0.00 C HETATM 2 O ACE A 1 -21.635 30.039 -22.187 1.00 0.00 O HETATM 3 CH3 ACE A 1 -22.682 29.840 -20.044 1.00 0.00 C HETATM 0 H1 ACE A 1 -23.743 29.602 -19.970 1.00 0.00 H new HETATM 0 H2 ACE A 1 -22.148 29.382 -19.211 1.00 0.00 H new HETATM 0 H3 ACE A 1 -22.549 30.921 -20.010 1.00 0.00 H new ATOM 7 N CYS A 2 -22.213 28.013 -21.561 1.00 0.00 N ATOM 8 CA CYS A 2 -21.696 27.415 -22.826 1.00 0.00 C ATOM 9 C CYS A 2 -20.244 27.832 -23.068 1.00 0.00 C ATOM 10 O CYS A 2 -19.774 27.841 -24.188 1.00 0.00 O ATOM 11 CB CYS A 2 -22.593 27.968 -23.932 1.00 0.00 C ATOM 12 SG CYS A 2 -22.314 27.024 -25.455 1.00 0.00 S ATOM 0 H CYS A 2 -22.617 27.348 -20.902 1.00 0.00 H new ATOM 0 HA CYS A 2 -21.712 26.326 -22.790 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -23.640 27.901 -23.635 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -22.376 29.023 -24.099 1.00 0.00 H new ATOM 17 N HIS A 3 -19.528 28.173 -22.031 1.00 0.00 N ATOM 18 CA HIS A 3 -18.101 28.577 -22.212 1.00 0.00 C ATOM 19 C HIS A 3 -17.230 27.825 -21.213 1.00 0.00 C ATOM 20 O HIS A 3 -16.292 28.364 -20.659 1.00 0.00 O ATOM 21 CB HIS A 3 -18.061 30.087 -21.943 1.00 0.00 C ATOM 22 CG HIS A 3 -18.589 30.375 -20.561 1.00 0.00 C ATOM 23 ND1 HIS A 3 -19.817 30.983 -20.349 1.00 0.00 N ATOM 24 CD2 HIS A 3 -18.066 30.148 -19.312 1.00 0.00 C ATOM 25 CE1 HIS A 3 -19.989 31.100 -19.020 1.00 0.00 C ATOM 26 NE2 HIS A 3 -18.950 30.606 -18.342 1.00 0.00 N ATOM 0 H HIS A 3 -19.866 28.190 -21.069 1.00 0.00 H new ATOM 0 HA HIS A 3 -17.727 28.346 -23.209 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -17.039 30.455 -22.036 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -18.658 30.614 -22.687 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -20.471 31.287 -21.070 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -17.111 29.684 -19.113 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -20.861 31.540 -18.558 1.00 0.00 H new ATOM 34 N TRP A 4 -17.525 26.576 -20.987 1.00 0.00 N ATOM 35 CA TRP A 4 -16.702 25.793 -20.010 1.00 0.00 C ATOM 36 C TRP A 4 -15.532 25.070 -20.687 1.00 0.00 C ATOM 37 O TRP A 4 -15.254 23.915 -20.421 1.00 0.00 O ATOM 38 CB TRP A 4 -17.672 24.826 -19.315 1.00 0.00 C ATOM 39 CG TRP A 4 -17.915 23.579 -20.111 1.00 0.00 C ATOM 40 CD1 TRP A 4 -18.271 22.396 -19.569 1.00 0.00 C ATOM 41 CD2 TRP A 4 -17.844 23.362 -21.546 1.00 0.00 C ATOM 42 NE1 TRP A 4 -18.447 21.472 -20.576 1.00 0.00 N ATOM 43 CE2 TRP A 4 -18.191 22.018 -21.813 1.00 0.00 C ATOM 44 CE3 TRP A 4 -17.523 24.189 -22.632 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -18.220 21.516 -23.109 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -17.550 23.686 -23.941 1.00 0.00 C ATOM 47 CH2 TRP A 4 -17.900 22.354 -24.178 1.00 0.00 C ATOM 0 H TRP A 4 -18.289 26.064 -21.428 1.00 0.00 H new ATOM 0 HA TRP A 4 -16.228 26.450 -19.281 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -17.272 24.556 -18.338 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -18.622 25.332 -19.142 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -18.398 22.204 -18.514 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -18.731 20.504 -20.424 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -17.253 25.220 -22.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -18.488 20.485 -23.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -17.299 24.331 -24.770 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -17.923 21.973 -25.188 1.00 0.00 H new ATOM 58 N LEU A 5 -14.831 25.755 -21.544 1.00 0.00 N ATOM 59 CA LEU A 5 -13.668 25.124 -22.213 1.00 0.00 C ATOM 60 C LEU A 5 -12.362 25.554 -21.534 1.00 0.00 C ATOM 61 O LEU A 5 -11.388 25.861 -22.191 1.00 0.00 O ATOM 62 CB LEU A 5 -13.714 25.622 -23.659 1.00 0.00 C ATOM 63 CG LEU A 5 -14.473 24.614 -24.513 1.00 0.00 C ATOM 64 CD1 LEU A 5 -15.224 25.347 -25.627 1.00 0.00 C ATOM 65 CD2 LEU A 5 -13.479 23.627 -25.130 1.00 0.00 C ATOM 0 H LEU A 5 -15.014 26.723 -21.808 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.707 24.036 -22.159 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -14.202 26.596 -23.705 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.702 25.753 -24.043 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.188 24.074 -23.892 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.766 24.624 -26.237 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -15.929 26.052 -25.187 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.512 25.887 -26.251 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.017 22.903 -25.742 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -12.766 24.169 -25.751 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.945 23.105 -24.336 1.00 0.00 H new ATOM 77 N ARG A 6 -12.334 25.587 -20.227 1.00 0.00 N ATOM 78 CA ARG A 6 -11.088 26.005 -19.512 1.00 0.00 C ATOM 79 C ARG A 6 -10.599 27.366 -20.024 1.00 0.00 C ATOM 80 O ARG A 6 -9.441 27.705 -19.887 1.00 0.00 O ATOM 81 CB ARG A 6 -10.057 24.917 -19.816 1.00 0.00 C ATOM 82 CG ARG A 6 -9.221 24.646 -18.563 1.00 0.00 C ATOM 83 CD ARG A 6 -7.962 23.860 -18.940 1.00 0.00 C ATOM 84 NE ARG A 6 -7.093 24.842 -19.647 1.00 0.00 N ATOM 85 CZ ARG A 6 -5.801 24.658 -19.691 1.00 0.00 C ATOM 86 NH1 ARG A 6 -5.137 24.422 -18.592 1.00 0.00 N ATOM 87 NH2 ARG A 6 -5.173 24.711 -20.833 1.00 0.00 N ATOM 0 H ARG A 6 -13.119 25.343 -19.623 1.00 0.00 H new ATOM 0 HA ARG A 6 -11.258 26.115 -18.441 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.559 24.004 -20.136 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.412 25.231 -20.637 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.945 25.587 -18.088 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.808 24.084 -17.837 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.467 23.460 -18.055 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.203 23.012 -19.581 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.507 25.658 -20.097 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.627 24.381 -17.699 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.128 24.278 -18.627 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.691 24.896 -21.692 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.164 24.567 -20.867 1.00 0.00 H new ATOM 101 N GLY A 7 -11.471 28.154 -20.600 1.00 0.00 N ATOM 102 CA GLY A 7 -11.047 29.498 -21.101 1.00 0.00 C ATOM 103 C GLY A 7 -10.512 29.389 -22.530 1.00 0.00 C ATOM 104 O GLY A 7 -9.598 30.092 -22.909 1.00 0.00 O ATOM 0 H GLY A 7 -12.455 27.927 -20.745 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.891 30.187 -21.073 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.278 29.911 -20.448 1.00 0.00 H new ATOM 108 N ASP A 8 -11.066 28.518 -23.327 1.00 0.00 N ATOM 109 CA ASP A 8 -10.571 28.377 -24.726 1.00 0.00 C ATOM 110 C ASP A 8 -11.589 28.912 -25.732 1.00 0.00 C ATOM 111 O ASP A 8 -12.372 29.795 -25.435 1.00 0.00 O ATOM 112 CB ASP A 8 -10.325 26.876 -24.899 1.00 0.00 C ATOM 113 CG ASP A 8 -9.120 26.669 -25.819 1.00 0.00 C ATOM 114 OD1 ASP A 8 -8.007 26.727 -25.322 1.00 0.00 O ATOM 115 OD2 ASP A 8 -9.330 26.467 -27.003 1.00 0.00 O ATOM 0 H ASP A 8 -11.837 27.900 -23.072 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.665 28.956 -24.907 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.143 26.411 -23.930 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.208 26.397 -25.322 1.00 0.00 H new ATOM 120 N MET A 9 -11.567 28.394 -26.927 1.00 0.00 N ATOM 121 CA MET A 9 -12.513 28.889 -27.969 1.00 0.00 C ATOM 122 C MET A 9 -13.932 28.468 -27.595 1.00 0.00 C ATOM 123 O MET A 9 -14.387 27.389 -27.921 1.00 0.00 O ATOM 124 CB MET A 9 -12.086 28.184 -29.262 1.00 0.00 C ATOM 125 CG MET A 9 -10.803 28.810 -29.816 1.00 0.00 C ATOM 126 SD MET A 9 -10.513 28.173 -31.488 1.00 0.00 S ATOM 127 CE MET A 9 -9.916 26.527 -31.019 1.00 0.00 C ATOM 0 H MET A 9 -10.937 27.651 -27.229 1.00 0.00 H new ATOM 0 HA MET A 9 -12.496 29.974 -28.071 1.00 0.00 H new ATOM 0 HB2 MET A 9 -11.926 27.123 -29.069 1.00 0.00 H new ATOM 0 HB3 MET A 9 -12.882 28.257 -30.003 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.892 29.896 -29.837 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.958 28.572 -29.170 1.00 0.00 H new ATOM 0 HE1 MET A 9 -9.431 26.058 -31.875 1.00 0.00 H new ATOM 0 HE2 MET A 9 -9.201 26.619 -30.202 1.00 0.00 H new ATOM 0 HE3 MET A 9 -10.757 25.913 -30.698 1.00 0.00 H new ATOM 137 N ARG A 10 -14.622 29.320 -26.888 1.00 0.00 N ATOM 138 CA ARG A 10 -16.011 28.997 -26.453 1.00 0.00 C ATOM 139 C ARG A 10 -17.026 29.371 -27.533 1.00 0.00 C ATOM 140 O ARG A 10 -18.025 30.006 -27.262 1.00 0.00 O ATOM 141 CB ARG A 10 -16.232 29.830 -25.186 1.00 0.00 C ATOM 142 CG ARG A 10 -16.063 31.321 -25.501 1.00 0.00 C ATOM 143 CD ARG A 10 -16.898 32.146 -24.519 1.00 0.00 C ATOM 144 NE ARG A 10 -18.289 32.086 -25.048 1.00 0.00 N ATOM 145 CZ ARG A 10 -19.011 33.172 -25.119 1.00 0.00 C ATOM 146 NH1 ARG A 10 -18.923 33.946 -26.166 1.00 0.00 N ATOM 147 NH2 ARG A 10 -19.822 33.484 -24.144 1.00 0.00 N ATOM 0 H ARG A 10 -14.280 30.234 -26.590 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.142 27.930 -26.271 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.230 29.645 -24.789 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -15.522 29.530 -24.415 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.013 31.603 -25.428 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.378 31.526 -26.524 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.841 31.735 -23.511 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.541 33.174 -24.465 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.679 31.195 -25.355 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -18.291 33.703 -26.928 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -19.487 34.794 -26.222 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.892 32.879 -23.326 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -20.385 34.332 -24.201 1.00 0.00 H new ATOM 161 N ARG A 11 -16.783 28.973 -28.746 1.00 0.00 N ATOM 162 CA ARG A 11 -17.742 29.298 -29.842 1.00 0.00 C ATOM 163 C ARG A 11 -18.899 28.293 -29.835 1.00 0.00 C ATOM 164 O ARG A 11 -18.746 27.162 -30.250 1.00 0.00 O ATOM 165 CB ARG A 11 -16.926 29.180 -31.132 1.00 0.00 C ATOM 166 CG ARG A 11 -15.997 30.390 -31.255 1.00 0.00 C ATOM 167 CD ARG A 11 -15.248 30.332 -32.588 1.00 0.00 C ATOM 168 NE ARG A 11 -14.639 31.683 -32.743 1.00 0.00 N ATOM 169 CZ ARG A 11 -13.378 31.799 -33.063 1.00 0.00 C ATOM 170 NH1 ARG A 11 -12.479 31.093 -32.435 1.00 0.00 N ATOM 171 NH2 ARG A 11 -13.018 32.621 -34.011 1.00 0.00 N ATOM 0 H ARG A 11 -15.963 28.437 -29.030 1.00 0.00 H new ATOM 0 HA ARG A 11 -18.181 30.290 -29.734 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -16.343 28.259 -31.124 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -17.592 29.129 -31.994 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -16.575 31.312 -31.191 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.287 30.401 -30.428 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -14.485 29.553 -32.579 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -15.925 30.106 -33.412 1.00 0.00 H new ATOM 0 HE ARG A 11 -15.207 32.518 -32.599 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.761 30.451 -31.694 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.494 31.183 -32.684 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.721 33.173 -34.502 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.033 32.712 -34.261 1.00 0.00 H new ATOM 185 N CYS A 12 -20.050 28.692 -29.362 1.00 0.00 N ATOM 186 CA CYS A 12 -21.207 27.748 -29.327 1.00 0.00 C ATOM 187 C CYS A 12 -21.947 27.773 -30.667 1.00 0.00 C ATOM 188 O CYS A 12 -21.831 28.715 -31.425 1.00 0.00 O ATOM 189 CB CYS A 12 -22.116 28.265 -28.206 1.00 0.00 C ATOM 190 SG CYS A 12 -21.223 28.255 -26.632 1.00 0.00 S ATOM 0 H CYS A 12 -20.239 29.626 -29.000 1.00 0.00 H new ATOM 0 HA CYS A 12 -20.892 26.719 -29.152 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -22.453 29.276 -28.436 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -23.007 27.641 -28.132 1.00 0.00 H new HETATM 195 N NH2 A 13 -22.708 26.765 -30.997 1.00 0.00 N TER 198 NH2 A 13