USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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= -5.41! C(o=-5.4!,f=-6.6!) USER MOD Single : A 9 MET CE :methyl -155:sc= -0.215 (180deg=-1.49) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 11.500 17.844 -29.560 1.00 0.00 N ATOM 18 CA HIS A 3 11.716 17.070 -28.295 1.00 0.00 C ATOM 19 C HIS A 3 11.204 17.876 -27.095 1.00 0.00 C ATOM 20 O HIS A 3 11.395 19.073 -27.015 1.00 0.00 O ATOM 21 CB HIS A 3 13.234 16.864 -28.205 1.00 0.00 C ATOM 22 CG HIS A 3 13.942 18.195 -28.213 1.00 0.00 C ATOM 23 ND1 HIS A 3 13.869 19.075 -27.146 1.00 0.00 N ATOM 24 CD2 HIS A 3 14.741 18.805 -29.147 1.00 0.00 C ATOM 25 CE1 HIS A 3 14.605 20.155 -27.460 1.00 0.00 C ATOM 26 NE2 HIS A 3 15.159 20.043 -28.669 1.00 0.00 N ATOM 0 HA HIS A 3 11.181 16.120 -28.292 1.00 0.00 H new ATOM 0 HB2 HIS A 3 13.481 16.318 -27.294 1.00 0.00 H new ATOM 0 HB3 HIS A 3 13.576 16.257 -29.043 1.00 0.00 H new ATOM 0 HD2 HIS A 3 15.005 18.388 -30.107 1.00 0.00 H new ATOM 0 HE1 HIS A 3 14.733 21.010 -26.812 1.00 0.00 H new ATOM 0 HE2 HIS A 3 15.759 20.719 -29.141 1.00 0.00 H new ATOM 34 N TRP A 4 10.537 17.234 -26.169 1.00 0.00 N ATOM 35 CA TRP A 4 9.990 17.976 -24.987 1.00 0.00 C ATOM 36 C TRP A 4 11.005 18.018 -23.832 1.00 0.00 C ATOM 37 O TRP A 4 11.387 16.999 -23.291 1.00 0.00 O ATOM 38 CB TRP A 4 8.742 17.192 -24.567 1.00 0.00 C ATOM 39 CG TRP A 4 8.039 17.949 -23.487 1.00 0.00 C ATOM 40 CD1 TRP A 4 7.707 17.453 -22.272 1.00 0.00 C ATOM 41 CD2 TRP A 4 7.596 19.335 -23.498 1.00 0.00 C ATOM 42 NE1 TRP A 4 7.100 18.453 -21.534 1.00 0.00 N ATOM 43 CE2 TRP A 4 7.006 19.630 -22.248 1.00 0.00 C ATOM 44 CE3 TRP A 4 7.653 20.358 -24.462 1.00 0.00 C ATOM 45 CZ2 TRP A 4 6.492 20.895 -21.964 1.00 0.00 C ATOM 46 CZ3 TRP A 4 7.137 21.631 -24.179 1.00 0.00 C ATOM 47 CH2 TRP A 4 6.559 21.898 -22.931 1.00 0.00 C ATOM 0 H TRP A 4 10.347 16.232 -26.178 1.00 0.00 H new ATOM 0 HA TRP A 4 9.767 19.013 -25.237 1.00 0.00 H new ATOM 0 HB2 TRP A 4 8.080 17.051 -25.421 1.00 0.00 H new ATOM 0 HB3 TRP A 4 9.021 16.200 -24.212 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.887 16.443 -21.935 1.00 0.00 H new ATOM 0 HE1 TRP A 4 6.763 18.335 -20.579 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.097 20.162 -25.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.045 21.097 -21.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 7.185 22.409 -24.926 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.165 22.881 -22.718 1.00 0.00 H new ATOM 58 N LEU A 5 11.424 19.195 -23.440 1.00 0.00 N ATOM 59 CA LEU A 5 12.391 19.313 -22.306 1.00 0.00 C ATOM 60 C LEU A 5 11.758 20.131 -21.171 1.00 0.00 C ATOM 61 O LEU A 5 12.263 21.166 -20.781 1.00 0.00 O ATOM 62 CB LEU A 5 13.610 20.041 -22.877 1.00 0.00 C ATOM 63 CG LEU A 5 14.453 19.072 -23.708 1.00 0.00 C ATOM 64 CD1 LEU A 5 15.509 19.859 -24.486 1.00 0.00 C ATOM 65 CD2 LEU A 5 15.149 18.074 -22.779 1.00 0.00 C ATOM 0 H LEU A 5 11.138 20.081 -23.857 1.00 0.00 H new ATOM 0 HA LEU A 5 12.665 18.341 -21.896 1.00 0.00 H new ATOM 0 HB2 LEU A 5 13.288 20.879 -23.495 1.00 0.00 H new ATOM 0 HB3 LEU A 5 14.210 20.455 -22.067 1.00 0.00 H new ATOM 0 HG LEU A 5 13.809 18.534 -24.404 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.112 19.171 -25.079 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.017 20.573 -25.147 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.152 20.394 -23.787 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.750 17.384 -23.371 1.00 0.00 H new ATOM 0 HD22 LEU A 5 15.794 18.612 -22.084 1.00 0.00 H new ATOM 0 HD23 LEU A 5 14.400 17.515 -22.219 1.00 0.00 H new ATOM 77 N ARG A 6 10.651 19.674 -20.645 1.00 0.00 N ATOM 78 CA ARG A 6 9.971 20.413 -19.533 1.00 0.00 C ATOM 79 C ARG A 6 9.736 21.889 -19.898 1.00 0.00 C ATOM 80 O ARG A 6 9.531 22.716 -19.032 1.00 0.00 O ATOM 81 CB ARG A 6 10.921 20.303 -18.336 1.00 0.00 C ATOM 82 CG ARG A 6 10.120 19.944 -17.081 1.00 0.00 C ATOM 83 CD ARG A 6 9.785 21.218 -16.300 1.00 0.00 C ATOM 84 NE ARG A 6 10.751 21.242 -15.168 1.00 0.00 N ATOM 85 CZ ARG A 6 11.112 22.380 -14.640 1.00 0.00 C ATOM 86 NH1 ARG A 6 10.207 23.254 -14.293 1.00 0.00 N ATOM 87 NH2 ARG A 6 12.377 22.644 -14.459 1.00 0.00 N ATOM 0 H ARG A 6 10.184 18.816 -20.938 1.00 0.00 H new ATOM 0 HA ARG A 6 8.988 19.992 -19.322 1.00 0.00 H new ATOM 0 HB2 ARG A 6 11.678 19.542 -18.527 1.00 0.00 H new ATOM 0 HB3 ARG A 6 11.447 21.246 -18.187 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.203 19.425 -17.359 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.694 19.262 -16.454 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.889 22.104 -16.927 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.756 21.201 -15.940 1.00 0.00 H new ATOM 0 HE ARG A 6 11.131 20.368 -14.804 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.218 23.048 -14.434 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.489 24.143 -13.880 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.084 21.961 -14.730 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.658 23.533 -14.046 1.00 0.00 H new ATOM 101 N GLY A 7 9.753 22.229 -21.162 1.00 0.00 N ATOM 102 CA GLY A 7 9.520 23.654 -21.547 1.00 0.00 C ATOM 103 C GLY A 7 10.848 24.342 -21.865 1.00 0.00 C ATOM 104 O GLY A 7 10.996 25.536 -21.685 1.00 0.00 O ATOM 0 H GLY A 7 9.917 21.588 -21.938 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.862 23.700 -22.415 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.016 24.179 -20.736 1.00 0.00 H new ATOM 108 N ASP A 8 11.811 23.604 -22.341 1.00 0.00 N ATOM 109 CA ASP A 8 13.125 24.220 -22.676 1.00 0.00 C ATOM 110 C ASP A 8 13.082 24.822 -24.078 1.00 0.00 C ATOM 111 O ASP A 8 12.057 25.294 -24.533 1.00 0.00 O ATOM 112 CB ASP A 8 14.128 23.067 -22.596 1.00 0.00 C ATOM 113 CG ASP A 8 15.464 23.594 -22.071 1.00 0.00 C ATOM 114 OD1 ASP A 8 15.588 23.737 -20.865 1.00 0.00 O ATOM 115 OD2 ASP A 8 16.338 23.851 -22.882 1.00 0.00 O ATOM 0 H ASP A 8 11.745 22.601 -22.513 1.00 0.00 H new ATOM 0 HA ASP A 8 13.393 25.033 -22.001 1.00 0.00 H new ATOM 0 HB2 ASP A 8 13.749 22.285 -21.938 1.00 0.00 H new ATOM 0 HB3 ASP A 8 14.263 22.618 -23.580 1.00 0.00 H new ATOM 120 N MET A 9 14.189 24.817 -24.754 1.00 0.00 N ATOM 121 CA MET A 9 14.235 25.396 -26.127 1.00 0.00 C ATOM 122 C MET A 9 13.618 24.413 -27.124 1.00 0.00 C ATOM 123 O MET A 9 14.305 23.647 -27.770 1.00 0.00 O ATOM 124 CB MET A 9 15.723 25.602 -26.418 1.00 0.00 C ATOM 125 CG MET A 9 16.241 26.795 -25.613 1.00 0.00 C ATOM 126 SD MET A 9 17.919 27.205 -26.156 1.00 0.00 S ATOM 127 CE MET A 9 18.685 25.610 -25.770 1.00 0.00 C ATOM 0 H MET A 9 15.073 24.435 -24.417 1.00 0.00 H new ATOM 0 HA MET A 9 13.675 26.328 -26.209 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.283 24.704 -26.158 1.00 0.00 H new ATOM 0 HB3 MET A 9 15.875 25.775 -27.483 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.583 27.653 -25.750 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.239 26.558 -24.549 1.00 0.00 H new ATOM 0 HE1 MET A 9 19.753 25.751 -25.600 1.00 0.00 H new ATOM 0 HE2 MET A 9 18.227 25.194 -24.873 1.00 0.00 H new ATOM 0 HE3 MET A 9 18.537 24.924 -26.604 1.00 0.00 H new ATOM 137 N ARG A 10 12.317 24.435 -27.243 1.00 0.00 N ATOM 138 CA ARG A 10 11.622 23.515 -28.184 1.00 0.00 C ATOM 139 C ARG A 10 11.544 24.141 -29.575 1.00 0.00 C ATOM 140 O ARG A 10 10.477 24.282 -30.143 1.00 0.00 O ATOM 141 CB ARG A 10 10.221 23.325 -27.599 1.00 0.00 C ATOM 142 CG ARG A 10 9.497 24.675 -27.534 1.00 0.00 C ATOM 143 CD ARG A 10 9.070 24.961 -26.091 1.00 0.00 C ATOM 144 NE ARG A 10 8.853 26.434 -26.037 1.00 0.00 N ATOM 145 CZ ARG A 10 7.726 26.913 -25.585 1.00 0.00 C ATOM 146 NH1 ARG A 10 6.593 26.465 -26.050 1.00 0.00 N ATOM 147 NH2 ARG A 10 7.732 27.842 -24.668 1.00 0.00 N ATOM 0 H ARG A 10 11.701 25.059 -26.721 1.00 0.00 H new ATOM 0 HA ARG A 10 12.147 22.566 -28.293 1.00 0.00 H new ATOM 0 HB2 ARG A 10 9.652 22.626 -28.213 1.00 0.00 H new ATOM 0 HB3 ARG A 10 10.289 22.890 -26.602 1.00 0.00 H new ATOM 0 HG2 ARG A 10 10.152 25.468 -27.894 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.624 24.662 -28.186 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.160 24.419 -25.834 1.00 0.00 H new ATOM 0 HD3 ARG A 10 9.838 24.649 -25.383 1.00 0.00 H new ATOM 0 HE ARG A 10 9.586 27.069 -26.354 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.587 25.740 -26.767 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.713 26.840 -25.696 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.618 28.194 -24.304 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.851 28.216 -24.315 1.00 0.00 H new ATOM 161 N ARG A 11 12.660 24.516 -30.125 1.00 0.00 N ATOM 162 CA ARG A 11 12.645 25.132 -31.484 1.00 0.00 C ATOM 163 C ARG A 11 12.343 24.048 -32.520 1.00 0.00 C ATOM 164 O ARG A 11 13.176 23.222 -32.834 1.00 0.00 O ATOM 165 CB ARG A 11 14.053 25.702 -31.688 1.00 0.00 C ATOM 166 CG ARG A 11 14.000 26.868 -32.680 1.00 0.00 C ATOM 167 CD ARG A 11 15.353 27.002 -33.383 1.00 0.00 C ATOM 168 NE ARG A 11 16.187 27.823 -32.462 1.00 0.00 N ATOM 169 CZ ARG A 11 16.912 27.244 -31.545 1.00 0.00 C ATOM 170 NH1 ARG A 11 17.897 26.460 -31.890 1.00 0.00 N ATOM 171 NH2 ARG A 11 16.653 27.449 -30.283 1.00 0.00 N ATOM 0 H ARG A 11 13.582 24.425 -29.697 1.00 0.00 H new ATOM 0 HA ARG A 11 11.887 25.909 -31.588 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.460 26.041 -30.735 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.720 24.925 -32.061 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.212 26.699 -33.414 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.756 27.793 -32.158 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.804 26.026 -33.559 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.247 27.484 -34.355 1.00 0.00 H new ATOM 0 HE ARG A 11 16.191 28.839 -32.548 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.100 26.300 -32.877 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.464 26.007 -31.173 1.00 0.00 H new ATOM 0 HH21 ARG A 11 15.884 28.062 -30.013 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.220 26.996 -29.566 1.00 0.00 H new ATOM 185 N CYS A 12 11.142 24.039 -33.036 1.00 0.00 N ATOM 186 CA CYS A 12 10.757 23.002 -34.037 1.00 0.00 C ATOM 187 C CYS A 12 9.910 23.635 -35.144 1.00 0.00 C ATOM 188 O CYS A 12 9.262 24.641 -34.935 1.00 0.00 O ATOM 189 CB CYS A 12 9.925 21.992 -33.243 1.00 0.00 C ATOM 190 SG CYS A 12 9.930 20.388 -34.084 1.00 0.00 S ATOM 0 H CYS A 12 10.408 24.709 -32.806 1.00 0.00 H new ATOM 0 HA CYS A 12 11.620 22.540 -34.517 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.330 21.886 -32.237 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.902 22.354 -33.138 1.00 0.00 H new ATOM 0 HG CYS A 12 9.223 19.538 -33.401 1.00 0.00 H new