USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 1 ASP N :NH3+ -162:sc= -0.0496 (180deg=-0.407) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 10 MET CE :methyl 171:sc= 0 (180deg=-0.0581) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 2.288 1.443 -1.706 1.00 0.00 C ATOM 4 O ASP A 1 3.336 1.772 -2.259 1.00 0.00 O ATOM 5 CB ASP A 1 1.310 -0.739 -2.346 1.00 0.00 C ATOM 6 CG ASP A 1 1.850 -2.130 -2.685 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.411 -3.142 -2.117 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.774 -2.152 -3.586 1.00 0.00 O ATOM 0 H1 ASP A 1 1.435 -0.921 0.471 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.685 0.752 0.621 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.318 0.168 -0.200 1.00 0.00 H new ATOM 0 HA ASP A 1 3.024 -0.501 -1.067 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.267 -0.834 -2.043 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.325 -0.130 -3.250 1.00 0.00 H new ATOM 13 N MET A 2 1.278 2.265 -1.462 1.00 0.00 N ATOM 14 CA MET A 2 1.343 3.665 -1.845 1.00 0.00 C ATOM 15 C MET A 2 2.270 4.446 -0.912 1.00 0.00 C ATOM 16 O MET A 2 2.671 5.567 -1.224 1.00 0.00 O ATOM 17 CB MET A 2 -0.060 4.273 -1.798 1.00 0.00 C ATOM 18 CG MET A 2 -0.187 5.437 -2.784 1.00 0.00 C ATOM 19 SD MET A 2 -0.952 4.877 -4.296 1.00 0.00 S ATOM 20 CE MET A 2 0.310 5.337 -5.471 1.00 0.00 C ATOM 0 H MET A 2 0.410 1.988 -1.004 1.00 0.00 H new ATOM 0 HA MET A 2 1.741 3.727 -2.858 1.00 0.00 H new ATOM 0 HB2 MET A 2 -0.800 3.508 -2.035 1.00 0.00 H new ATOM 0 HB3 MET A 2 -0.275 4.622 -0.788 1.00 0.00 H new ATOM 0 HG2 MET A 2 -0.781 6.236 -2.341 1.00 0.00 H new ATOM 0 HG3 MET A 2 0.798 5.852 -2.997 1.00 0.00 H new ATOM 0 HE1 MET A 2 -0.008 5.057 -6.475 1.00 0.00 H new ATOM 0 HE2 MET A 2 0.471 6.414 -5.429 1.00 0.00 H new ATOM 0 HE3 MET A 2 1.239 4.821 -5.228 1.00 0.00 H new ATOM 30 N HIS A 3 2.583 3.825 0.215 1.00 0.00 N ATOM 31 CA HIS A 3 3.455 4.448 1.196 1.00 0.00 C ATOM 32 C HIS A 3 4.895 4.445 0.679 1.00 0.00 C ATOM 33 O HIS A 3 5.730 5.214 1.151 1.00 0.00 O ATOM 34 CB HIS A 3 3.314 3.767 2.559 1.00 0.00 C ATOM 35 CG HIS A 3 3.325 4.724 3.728 1.00 0.00 C ATOM 36 ND1 HIS A 3 4.279 5.716 3.875 1.00 0.00 N ATOM 37 CD2 HIS A 3 2.490 4.830 4.801 1.00 0.00 C ATOM 38 CE1 HIS A 3 4.020 6.382 4.990 1.00 0.00 C ATOM 39 NE2 HIS A 3 2.912 5.831 5.563 1.00 0.00 N ATOM 0 H HIS A 3 2.248 2.896 0.471 1.00 0.00 H new ATOM 0 HA HIS A 3 3.160 5.487 1.341 1.00 0.00 H new ATOM 0 HB2 HIS A 3 2.383 3.200 2.576 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.126 3.051 2.682 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.631 4.205 4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.587 7.215 5.378 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.479 6.138 6.434 1.00 0.00 H new ATOM 47 N ASP A 4 5.141 3.570 -0.285 1.00 0.00 N ATOM 48 CA ASP A 4 6.466 3.456 -0.872 1.00 0.00 C ATOM 49 C ASP A 4 6.805 4.753 -1.609 1.00 0.00 C ATOM 50 O ASP A 4 7.970 5.140 -1.687 1.00 0.00 O ATOM 51 CB ASP A 4 6.523 2.309 -1.883 1.00 0.00 C ATOM 52 CG ASP A 4 7.132 1.010 -1.353 1.00 0.00 C ATOM 53 OD1 ASP A 4 6.428 0.008 -1.158 1.00 0.00 O ATOM 54 OD2 ASP A 4 8.403 1.052 -1.136 1.00 0.00 O ATOM 0 H ASP A 4 4.446 2.933 -0.674 1.00 0.00 H new ATOM 0 HA ASP A 4 7.176 3.264 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.512 2.102 -2.233 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.099 2.636 -2.749 1.00 0.00 H new ATOM 60 N PHE A 5 5.767 5.390 -2.130 1.00 0.00 N ATOM 61 CA PHE A 5 5.941 6.635 -2.858 1.00 0.00 C ATOM 62 C PHE A 5 6.211 7.797 -1.899 1.00 0.00 C ATOM 63 O PHE A 5 6.810 8.799 -2.287 1.00 0.00 O ATOM 64 CB PHE A 5 4.633 6.902 -3.607 1.00 0.00 C ATOM 65 CG PHE A 5 4.276 8.385 -3.727 1.00 0.00 C ATOM 66 CD1 PHE A 5 5.118 9.237 -4.371 1.00 0.00 C ATOM 67 CD2 PHE A 5 3.117 8.851 -3.190 1.00 0.00 C ATOM 68 CE1 PHE A 5 4.787 10.613 -4.482 1.00 0.00 C ATOM 69 CE2 PHE A 5 2.785 10.227 -3.302 1.00 0.00 C ATOM 70 CZ PHE A 5 3.627 11.079 -3.945 1.00 0.00 C ATOM 0 H PHE A 5 4.802 5.067 -2.062 1.00 0.00 H new ATOM 0 HA PHE A 5 6.790 6.554 -3.537 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.705 6.474 -4.607 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.821 6.384 -3.096 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.038 8.867 -4.798 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.449 8.174 -2.678 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.456 11.290 -4.993 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.864 10.597 -2.876 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.375 12.126 -4.030 1.00 0.00 H new ATOM 80 N PHE A 6 5.757 7.623 -0.667 1.00 0.00 N ATOM 81 CA PHE A 6 5.943 8.644 0.350 1.00 0.00 C ATOM 82 C PHE A 6 7.386 8.656 0.858 1.00 0.00 C ATOM 83 O PHE A 6 7.903 9.702 1.247 1.00 0.00 O ATOM 84 CB PHE A 6 5.009 8.295 1.510 1.00 0.00 C ATOM 85 CG PHE A 6 3.539 8.631 1.248 1.00 0.00 C ATOM 86 CD1 PHE A 6 2.916 8.140 0.144 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.856 9.420 2.120 1.00 0.00 C ATOM 88 CE1 PHE A 6 1.552 8.451 -0.099 1.00 0.00 C ATOM 89 CE2 PHE A 6 1.492 9.731 1.877 1.00 0.00 C ATOM 90 CZ PHE A 6 0.869 9.240 0.772 1.00 0.00 C ATOM 0 H PHE A 6 5.261 6.790 -0.350 1.00 0.00 H new ATOM 0 HA PHE A 6 5.725 9.628 -0.066 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.095 7.230 1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.339 8.827 2.402 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.459 7.513 -0.548 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.351 9.810 2.997 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.057 8.061 -0.976 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.949 10.357 2.569 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.168 9.477 0.587 1.00 0.00 H new ATOM 100 N VAL A 7 7.996 7.480 0.839 1.00 0.00 N ATOM 101 CA VAL A 7 9.369 7.342 1.293 1.00 0.00 C ATOM 102 C VAL A 7 10.298 8.080 0.327 1.00 0.00 C ATOM 103 O VAL A 7 11.358 8.560 0.724 1.00 0.00 O ATOM 104 CB VAL A 7 9.722 5.861 1.448 1.00 0.00 C ATOM 105 CG1 VAL A 7 11.204 5.683 1.785 1.00 0.00 C ATOM 106 CG2 VAL A 7 8.836 5.194 2.502 1.00 0.00 C ATOM 0 H VAL A 7 7.564 6.614 0.516 1.00 0.00 H new ATOM 0 HA VAL A 7 9.494 7.797 2.275 1.00 0.00 H new ATOM 0 HB VAL A 7 9.534 5.370 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.428 4.621 1.890 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.812 6.105 0.985 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.428 6.195 2.721 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.107 4.142 2.593 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.978 5.689 3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.791 5.275 2.203 1.00 0.00 H new ATOM 116 N GLY A 8 9.866 8.147 -0.924 1.00 0.00 N ATOM 117 CA GLY A 8 10.646 8.818 -1.950 1.00 0.00 C ATOM 118 C GLY A 8 10.553 10.338 -1.802 1.00 0.00 C ATOM 119 O GLY A 8 11.365 11.071 -2.366 1.00 0.00 O ATOM 0 H GLY A 8 8.986 7.748 -1.250 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.688 8.505 -1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 8 10.288 8.522 -2.936 1.00 0.00 H new ATOM 123 N LEU A 9 9.558 10.767 -1.040 1.00 0.00 N ATOM 124 CA LEU A 9 9.349 12.187 -0.810 1.00 0.00 C ATOM 125 C LEU A 9 10.239 12.648 0.346 1.00 0.00 C ATOM 126 O LEU A 9 10.555 13.832 0.457 1.00 0.00 O ATOM 127 CB LEU A 9 7.863 12.483 -0.599 1.00 0.00 C ATOM 128 CG LEU A 9 7.275 13.609 -1.452 1.00 0.00 C ATOM 129 CD1 LEU A 9 7.716 14.978 -0.931 1.00 0.00 C ATOM 130 CD2 LEU A 9 7.625 13.417 -2.929 1.00 0.00 C ATOM 0 H LEU A 9 8.887 10.156 -0.574 1.00 0.00 H new ATOM 0 HA LEU A 9 9.643 12.763 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.300 11.571 -0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.708 12.731 0.451 1.00 0.00 H new ATOM 0 HG LEU A 9 6.189 13.569 -1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.285 15.761 -1.555 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.375 15.103 0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.803 15.047 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.195 14.231 -3.513 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.708 13.417 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.221 12.467 -3.278 1.00 0.00 H new ATOM 142 N MET A 10 10.618 11.690 1.178 1.00 0.00 N ATOM 143 CA MET A 10 11.465 11.983 2.322 1.00 0.00 C ATOM 144 C MET A 10 12.910 12.231 1.885 1.00 0.00 C ATOM 145 O MET A 10 13.230 13.298 1.364 1.00 0.00 O ATOM 146 CB MET A 10 11.422 10.810 3.303 1.00 0.00 C ATOM 147 CG MET A 10 11.136 11.295 4.726 1.00 0.00 C ATOM 148 SD MET A 10 10.214 10.054 5.620 1.00 0.00 S ATOM 149 CE MET A 10 11.457 8.779 5.750 1.00 0.00 C ATOM 0 H MET A 10 10.354 10.709 1.083 1.00 0.00 H new ATOM 0 HA MET A 10 11.091 12.886 2.805 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.653 10.102 2.995 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.373 10.278 3.281 1.00 0.00 H new ATOM 0 HG2 MET A 10 12.072 11.506 5.242 1.00 0.00 H new ATOM 0 HG3 MET A 10 10.572 12.227 4.695 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.104 7.994 6.418 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.650 8.357 4.764 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.377 9.207 6.147 1.00 0.00 H new