USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 6 HIS : no HD1:sc= -0.626! C(o=-0.63!,f=-5.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 157:sc= -0.631 (180deg=-1.61) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.442 -29.266 18.318 1.00 0.31 N ATOM 63 CA GLY A 5 8.407 -28.294 19.404 1.00 0.33 C ATOM 64 C GLY A 5 9.653 -27.415 19.390 1.00 0.31 C ATOM 65 O GLY A 5 9.562 -26.191 19.480 1.00 0.31 O ATOM 0 HA2 GLY A 5 7.517 -27.671 19.311 1.00 0.33 H new ATOM 0 HA3 GLY A 5 8.334 -28.813 20.360 1.00 0.33 H new ATOM 69 N HIS A 6 10.816 -28.048 19.276 1.00 0.33 N ATOM 70 CA HIS A 6 12.075 -27.314 19.250 1.00 0.33 C ATOM 71 C HIS A 6 12.644 -27.282 17.835 1.00 0.34 C ATOM 72 O HIS A 6 13.804 -26.923 17.630 1.00 0.47 O ATOM 73 CB HIS A 6 13.084 -27.972 20.194 1.00 0.39 C ATOM 74 CG HIS A 6 12.374 -28.965 21.073 1.00 0.33 C ATOM 75 ND1 HIS A 6 11.648 -30.025 20.555 1.00 0.33 N ATOM 76 CD2 HIS A 6 12.272 -29.072 22.438 1.00 0.42 C ATOM 77 CE1 HIS A 6 11.144 -30.718 21.592 1.00 0.33 C ATOM 78 NE2 HIS A 6 11.495 -30.180 22.764 1.00 0.38 N ATOM 0 H HIS A 6 10.913 -29.061 19.201 1.00 0.33 H new ATOM 0 HA HIS A 6 11.886 -26.292 19.578 1.00 0.33 H new ATOM 0 HB2 HIS A 6 13.864 -28.471 19.619 1.00 0.39 H new ATOM 0 HB3 HIS A 6 13.574 -27.214 20.805 1.00 0.39 H new ATOM 0 HD2 HIS A 6 12.726 -28.399 23.150 1.00 0.42 H new ATOM 0 HE1 HIS A 6 10.531 -31.601 21.490 1.00 0.33 H new ATOM 0 HE2 HIS A 6 11.247 -30.510 23.697 1.00 0.38 H new ATOM 86 N LEU A 7 11.821 -27.661 16.864 1.00 0.32 N ATOM 87 CA LEU A 7 12.251 -27.674 15.471 1.00 0.33 C ATOM 88 C LEU A 7 11.973 -26.327 14.810 1.00 0.30 C ATOM 89 O LEU A 7 11.347 -25.450 15.406 1.00 0.29 O ATOM 90 CB LEU A 7 11.519 -28.780 14.708 1.00 0.37 C ATOM 91 CG LEU A 7 12.358 -30.059 14.732 1.00 0.40 C ATOM 92 CD1 LEU A 7 12.633 -30.463 16.181 1.00 0.44 C ATOM 93 CD2 LEU A 7 11.592 -31.183 14.028 1.00 0.44 C ATOM 0 H LEU A 7 10.858 -27.962 17.014 1.00 0.32 H new ATOM 0 HA LEU A 7 13.324 -27.864 15.444 1.00 0.33 H new ATOM 0 HB2 LEU A 7 10.544 -28.964 15.159 1.00 0.37 H new ATOM 0 HB3 LEU A 7 11.340 -28.469 13.679 1.00 0.37 H new ATOM 0 HG LEU A 7 13.303 -29.883 14.218 1.00 0.40 H new ATOM 0 HD11 LEU A 7 13.231 -31.374 16.197 1.00 0.44 H new ATOM 0 HD12 LEU A 7 13.176 -29.664 16.685 1.00 0.44 H new ATOM 0 HD13 LEU A 7 11.688 -30.640 16.695 1.00 0.44 H new ATOM 0 HD21 LEU A 7 12.188 -32.095 14.044 1.00 0.44 H new ATOM 0 HD22 LEU A 7 10.647 -31.358 14.543 1.00 0.44 H new ATOM 0 HD23 LEU A 7 11.394 -30.897 12.995 1.00 0.44 H new ATOM 105 N LYS A 8 12.443 -26.170 13.577 1.00 0.33 N ATOM 106 CA LYS A 8 12.238 -24.926 12.843 1.00 0.33 C ATOM 107 C LYS A 8 12.397 -25.155 11.344 1.00 0.43 C ATOM 108 O LYS A 8 13.378 -25.752 10.898 1.00 0.53 O ATOM 109 CB LYS A 8 13.245 -23.873 13.309 1.00 0.32 C ATOM 110 CG LYS A 8 12.870 -22.511 12.717 1.00 0.43 C ATOM 111 CD LYS A 8 13.661 -22.278 11.428 1.00 0.51 C ATOM 112 CE LYS A 8 13.369 -20.872 10.898 1.00 0.60 C ATOM 113 NZ LYS A 8 14.351 -19.910 11.475 1.00 1.02 N ATOM 0 H LYS A 8 12.965 -26.883 13.068 1.00 0.33 H new ATOM 0 HA LYS A 8 11.226 -24.573 13.040 1.00 0.33 H new ATOM 0 HB2 LYS A 8 13.253 -23.819 14.398 1.00 0.32 H new ATOM 0 HB3 LYS A 8 14.251 -24.153 12.996 1.00 0.32 H new ATOM 0 HG2 LYS A 8 11.800 -22.474 12.511 1.00 0.43 H new ATOM 0 HG3 LYS A 8 13.084 -21.719 13.435 1.00 0.43 H new ATOM 0 HD2 LYS A 8 14.728 -22.392 11.618 1.00 0.51 H new ATOM 0 HD3 LYS A 8 13.388 -23.024 10.681 1.00 0.51 H new ATOM 0 HE2 LYS A 8 13.430 -20.862 9.810 1.00 0.60 H new ATOM 0 HE3 LYS A 8 12.354 -20.575 11.163 1.00 0.60 H new ATOM 0 HZ1 LYS A 8 14.153 -18.954 11.115 1.00 1.02 H new ATOM 0 HZ2 LYS A 8 14.272 -19.913 12.512 1.00 1.02 H new ATOM 0 HZ3 LYS A 8 15.314 -20.191 11.201 1.00 1.02 H new ATOM 127 N GLY A 9 11.427 -24.679 10.570 1.00 0.47 N ATOM 128 CA GLY A 9 11.470 -24.839 9.123 1.00 0.59 C ATOM 129 C GLY A 9 10.730 -26.098 8.691 1.00 0.44 C ATOM 130 O GLY A 9 10.079 -26.756 9.502 1.00 0.42 O ATOM 0 H GLY A 9 10.607 -24.183 10.919 1.00 0.47 H new ATOM 0 HA2 GLY A 9 11.023 -23.968 8.644 1.00 0.59 H new ATOM 0 HA3 GLY A 9 12.507 -24.890 8.790 1.00 0.59 H new ATOM 134 N ARG A 10 10.833 -26.425 7.408 1.00 0.38 N ATOM 135 CA ARG A 10 10.167 -27.608 6.875 1.00 0.28 C ATOM 136 C ARG A 10 10.410 -28.813 7.778 1.00 0.29 C ATOM 137 O ARG A 10 9.802 -29.868 7.598 1.00 0.32 O ATOM 138 CB ARG A 10 10.687 -27.910 5.467 1.00 0.30 C ATOM 139 CG ARG A 10 10.365 -26.736 4.541 1.00 0.29 C ATOM 140 CD ARG A 10 9.917 -27.267 3.178 1.00 0.29 C ATOM 141 NE ARG A 10 9.679 -26.160 2.259 1.00 0.66 N ATOM 142 CZ ARG A 10 10.688 -25.538 1.657 1.00 0.93 C ATOM 143 NH1 ARG A 10 11.916 -25.915 1.885 1.00 0.96 N ATOM 144 NH2 ARG A 10 10.450 -24.551 0.837 1.00 1.27 N ATOM 0 H ARG A 10 11.367 -25.892 6.722 1.00 0.38 H new ATOM 0 HA ARG A 10 9.096 -27.411 6.833 1.00 0.28 H new ATOM 0 HB2 ARG A 10 11.763 -28.081 5.494 1.00 0.30 H new ATOM 0 HB3 ARG A 10 10.229 -28.823 5.087 1.00 0.30 H new ATOM 0 HG2 ARG A 10 9.580 -26.119 4.978 1.00 0.29 H new ATOM 0 HG3 ARG A 10 11.243 -26.100 4.425 1.00 0.29 H new ATOM 0 HD2 ARG A 10 10.679 -27.930 2.770 1.00 0.29 H new ATOM 0 HD3 ARG A 10 9.008 -27.857 3.291 1.00 0.29 H new ATOM 0 HE ARG A 10 8.722 -25.858 2.075 1.00 0.66 H new ATOM 0 HH11 ARG A 10 12.102 -26.687 2.525 1.00 0.96 H new ATOM 0 HH12 ARG A 10 12.690 -25.438 1.423 1.00 0.96 H new ATOM 0 HH21 ARG A 10 9.490 -24.257 0.658 1.00 1.27 H new ATOM 0 HH22 ARG A 10 11.224 -24.074 0.375 1.00 1.27 H new ATOM 158 N GLU A 11 11.303 -28.649 8.750 1.00 0.34 N ATOM 159 CA GLU A 11 11.617 -29.733 9.675 1.00 0.42 C ATOM 160 C GLU A 11 10.372 -30.160 10.446 1.00 0.37 C ATOM 161 O GLU A 11 10.103 -31.351 10.598 1.00 0.46 O ATOM 162 CB GLU A 11 12.698 -29.282 10.660 1.00 0.54 C ATOM 163 CG GLU A 11 13.917 -28.774 9.886 1.00 0.37 C ATOM 164 CD GLU A 11 15.160 -28.848 10.766 1.00 0.56 C ATOM 165 OE1 GLU A 11 15.173 -29.664 11.673 1.00 1.06 O ATOM 166 OE2 GLU A 11 16.082 -28.089 10.519 1.00 1.39 O ATOM 0 H GLU A 11 11.818 -27.784 8.917 1.00 0.34 H new ATOM 0 HA GLU A 11 11.981 -30.582 9.097 1.00 0.42 H new ATOM 0 HB2 GLU A 11 12.310 -28.494 11.306 1.00 0.54 H new ATOM 0 HB3 GLU A 11 12.985 -30.112 11.306 1.00 0.54 H new ATOM 0 HG2 GLU A 11 14.062 -29.372 8.986 1.00 0.37 H new ATOM 0 HG3 GLU A 11 13.751 -27.746 9.563 1.00 0.37 H new ATOM 173 N ILE A 12 9.616 -29.180 10.931 1.00 0.30 N ATOM 174 CA ILE A 12 8.401 -29.468 11.685 1.00 0.24 C ATOM 175 C ILE A 12 7.216 -29.651 10.742 1.00 0.23 C ATOM 176 O ILE A 12 6.250 -30.338 11.071 1.00 0.29 O ATOM 177 CB ILE A 12 8.109 -28.326 12.660 1.00 0.23 C ATOM 178 CG1 ILE A 12 6.918 -28.706 13.544 1.00 0.24 C ATOM 179 CG2 ILE A 12 7.775 -27.056 11.876 1.00 0.24 C ATOM 180 CD1 ILE A 12 6.873 -27.786 14.765 1.00 0.24 C ATOM 0 H ILE A 12 9.821 -28.187 10.817 1.00 0.30 H new ATOM 0 HA ILE A 12 8.552 -30.392 12.243 1.00 0.24 H new ATOM 0 HB ILE A 12 8.985 -28.147 13.283 1.00 0.23 H new ATOM 0 HG12 ILE A 12 5.990 -28.622 12.978 1.00 0.24 H new ATOM 0 HG13 ILE A 12 7.005 -29.745 13.862 1.00 0.24 H new ATOM 0 HG21 ILE A 12 7.567 -26.243 12.572 1.00 0.24 H new ATOM 0 HG22 ILE A 12 8.621 -26.785 11.244 1.00 0.24 H new ATOM 0 HG23 ILE A 12 6.899 -27.233 11.253 1.00 0.24 H new ATOM 0 HD11 ILE A 12 6.025 -28.057 15.394 1.00 0.24 H new ATOM 0 HD12 ILE A 12 7.796 -27.892 15.335 1.00 0.24 H new ATOM 0 HD13 ILE A 12 6.766 -26.752 14.438 1.00 0.24 H new ATOM 192 N GLY A 13 7.298 -29.028 9.572 1.00 0.22 N ATOM 193 CA GLY A 13 6.225 -29.125 8.589 1.00 0.23 C ATOM 194 C GLY A 13 6.270 -30.461 7.855 1.00 0.25 C ATOM 195 O GLY A 13 5.286 -30.876 7.242 1.00 0.28 O ATOM 0 H GLY A 13 8.090 -28.454 9.282 1.00 0.22 H new ATOM 0 HA2 GLY A 13 5.261 -29.012 9.086 1.00 0.23 H new ATOM 0 HA3 GLY A 13 6.311 -28.309 7.871 1.00 0.23 H new ATOM 199 N MET A 14 7.417 -31.131 7.917 1.00 0.32 N ATOM 200 CA MET A 14 7.574 -32.419 7.249 1.00 0.36 C ATOM 201 C MET A 14 7.840 -33.525 8.265 1.00 0.44 C ATOM 202 O MET A 14 8.216 -34.639 7.899 1.00 0.87 O ATOM 203 CB MET A 14 8.731 -32.352 6.252 1.00 0.42 C ATOM 204 CG MET A 14 8.306 -31.533 5.030 1.00 0.45 C ATOM 205 SD MET A 14 7.949 -29.833 5.537 1.00 0.46 S ATOM 206 CE MET A 14 6.335 -29.690 4.732 1.00 0.53 C ATOM 0 H MET A 14 8.244 -30.807 8.418 1.00 0.32 H new ATOM 0 HA MET A 14 6.649 -32.645 6.719 1.00 0.36 H new ATOM 0 HB2 MET A 14 9.604 -31.898 6.722 1.00 0.42 H new ATOM 0 HB3 MET A 14 9.020 -33.357 5.946 1.00 0.42 H new ATOM 0 HG2 MET A 14 9.097 -31.542 4.280 1.00 0.45 H new ATOM 0 HG3 MET A 14 7.425 -31.979 4.569 1.00 0.45 H new ATOM 0 HE1 MET A 14 5.751 -28.912 5.223 1.00 0.53 H new ATOM 0 HE2 MET A 14 6.474 -29.431 3.682 1.00 0.53 H new ATOM 0 HE3 MET A 14 5.807 -30.641 4.805 1.00 0.53 H new