USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 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+ -165:sc= -0.018 (180deg=-0.42) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.0662 X(o=-0.066,f=-0.2) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) 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 1.587 -1.152 -2.128 1.00 0.00 C ATOM 4 O ASP A 1 1.523 -1.018 -3.349 1.00 0.00 O ATOM 5 CB ASP A 1 3.568 -0.199 -0.990 1.00 0.00 C ATOM 6 CG ASP A 1 4.424 1.060 -1.139 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.631 1.563 -2.254 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.894 1.535 -0.035 1.00 0.00 O ATOM 0 H1 ASP A 1 1.462 0.908 0.488 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.314 -0.135 -0.203 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.662 -0.774 0.608 1.00 0.00 H new ATOM 0 HA ASP A 1 1.915 0.962 -1.732 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.700 -0.592 0.018 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.941 -0.957 -1.679 1.00 0.00 H new ATOM 14 N MET A 2 1.257 -2.256 -1.475 1.00 0.00 N ATOM 15 CA MET A 2 0.779 -3.430 -2.185 1.00 0.00 C ATOM 16 C MET A 2 -0.638 -3.209 -2.718 1.00 0.00 C ATOM 17 O MET A 2 -1.106 -3.957 -3.575 1.00 0.00 O ATOM 18 CB MET A 2 0.787 -4.636 -1.242 1.00 0.00 C ATOM 19 CG MET A 2 0.998 -5.937 -2.018 1.00 0.00 C ATOM 20 SD MET A 2 2.737 -6.333 -2.085 1.00 0.00 S ATOM 21 CE MET A 2 2.660 -7.939 -2.861 1.00 0.00 C ATOM 0 H MET A 2 1.311 -2.363 -0.462 1.00 0.00 H new ATOM 0 HA MET A 2 1.441 -3.614 -3.031 1.00 0.00 H new ATOM 0 HB2 MET A 2 1.578 -4.518 -0.501 1.00 0.00 H new ATOM 0 HB3 MET A 2 -0.156 -4.682 -0.697 1.00 0.00 H new ATOM 0 HG2 MET A 2 0.450 -6.749 -1.539 1.00 0.00 H new ATOM 0 HG3 MET A 2 0.600 -5.836 -3.028 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.669 -8.335 -2.979 1.00 0.00 H new ATOM 0 HE2 MET A 2 2.075 -8.616 -2.238 1.00 0.00 H new ATOM 0 HE3 MET A 2 2.189 -7.848 -3.840 1.00 0.00 H new ATOM 30 N HIS A 3 -1.281 -2.179 -2.189 1.00 0.00 N ATOM 31 CA HIS A 3 -2.635 -1.849 -2.601 1.00 0.00 C ATOM 32 C HIS A 3 -2.616 -1.288 -4.024 1.00 0.00 C ATOM 33 O HIS A 3 -3.625 -1.333 -4.726 1.00 0.00 O ATOM 34 CB HIS A 3 -3.293 -0.900 -1.597 1.00 0.00 C ATOM 35 CG HIS A 3 -4.543 -1.454 -0.957 1.00 0.00 C ATOM 36 ND1 HIS A 3 -4.613 -2.731 -0.429 1.00 0.00 N ATOM 37 CD2 HIS A 3 -5.770 -0.890 -0.765 1.00 0.00 C ATOM 38 CE1 HIS A 3 -5.832 -2.918 0.056 1.00 0.00 C ATOM 39 NE2 HIS A 3 -6.548 -1.776 -0.154 1.00 0.00 N ATOM 0 H HIS A 3 -0.889 -1.561 -1.478 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.246 -2.752 -2.612 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.573 -0.659 -0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.539 0.034 -2.103 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -6.060 0.108 -1.060 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -6.195 -3.816 0.533 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -7.521 -1.627 0.114 1.00 0.00 H new ATOM 47 N ASP A 4 -1.457 -0.771 -4.406 1.00 0.00 N ATOM 48 CA ASP A 4 -1.294 -0.201 -5.733 1.00 0.00 C ATOM 49 C ASP A 4 -1.443 -1.306 -6.780 1.00 0.00 C ATOM 50 O ASP A 4 -1.901 -1.054 -7.893 1.00 0.00 O ATOM 51 CB ASP A 4 0.094 0.422 -5.897 1.00 0.00 C ATOM 52 CG ASP A 4 0.135 1.948 -5.785 1.00 0.00 C ATOM 53 OD1 ASP A 4 -0.638 2.658 -6.445 1.00 0.00 O ATOM 54 OD2 ASP A 4 1.020 2.411 -4.968 1.00 0.00 O ATOM 0 H ASP A 4 -0.623 -0.735 -3.820 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.054 0.569 -5.865 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.757 -0.001 -5.142 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.493 0.133 -6.869 1.00 0.00 H new ATOM 60 N PHE A 5 -1.046 -2.507 -6.386 1.00 0.00 N ATOM 61 CA PHE A 5 -1.130 -3.652 -7.277 1.00 0.00 C ATOM 62 C PHE A 5 -2.575 -4.137 -7.412 1.00 0.00 C ATOM 63 O PHE A 5 -2.932 -4.765 -8.408 1.00 0.00 O ATOM 64 CB PHE A 5 -0.286 -4.766 -6.654 1.00 0.00 C ATOM 65 CG PHE A 5 -0.837 -6.173 -6.897 1.00 0.00 C ATOM 66 CD1 PHE A 5 -0.783 -6.719 -8.141 1.00 0.00 C ATOM 67 CD2 PHE A 5 -1.380 -6.877 -5.868 1.00 0.00 C ATOM 68 CE1 PHE A 5 -1.294 -8.025 -8.366 1.00 0.00 C ATOM 69 CE2 PHE A 5 -1.891 -8.183 -6.093 1.00 0.00 C ATOM 70 CZ PHE A 5 -1.837 -8.729 -7.337 1.00 0.00 C ATOM 0 H PHE A 5 -0.665 -2.712 -5.462 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.773 -3.378 -8.270 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.726 -4.709 -7.055 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.213 -4.596 -5.580 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.352 -6.160 -8.958 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.423 -6.443 -4.880 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.251 -8.459 -9.354 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.322 -8.742 -5.276 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.225 -9.722 -7.508 1.00 0.00 H new ATOM 80 N PHE A 6 -3.366 -3.829 -6.396 1.00 0.00 N ATOM 81 CA PHE A 6 -4.764 -4.225 -6.388 1.00 0.00 C ATOM 82 C PHE A 6 -5.589 -3.346 -7.330 1.00 0.00 C ATOM 83 O PHE A 6 -6.564 -3.807 -7.921 1.00 0.00 O ATOM 84 CB PHE A 6 -5.274 -4.039 -4.958 1.00 0.00 C ATOM 85 CG PHE A 6 -5.119 -5.279 -4.075 1.00 0.00 C ATOM 86 CD1 PHE A 6 -3.896 -5.616 -3.585 1.00 0.00 C ATOM 87 CD2 PHE A 6 -6.204 -6.045 -3.781 1.00 0.00 C ATOM 88 CE1 PHE A 6 -3.751 -6.766 -2.766 1.00 0.00 C ATOM 89 CE2 PHE A 6 -6.059 -7.195 -2.961 1.00 0.00 C ATOM 90 CZ PHE A 6 -4.836 -7.532 -2.471 1.00 0.00 C ATOM 0 H PHE A 6 -3.066 -3.309 -5.571 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.859 -5.258 -6.723 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.739 -3.209 -4.498 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.327 -3.760 -4.992 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.035 -5.008 -3.819 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.175 -5.779 -4.171 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.780 -7.033 -2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.921 -7.803 -2.726 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.726 -8.407 -1.848 1.00 0.00 H new ATOM 100 N VAL A 7 -5.167 -2.095 -7.441 1.00 0.00 N ATOM 101 CA VAL A 7 -5.854 -1.146 -8.301 1.00 0.00 C ATOM 102 C VAL A 7 -5.716 -1.592 -9.758 1.00 0.00 C ATOM 103 O VAL A 7 -6.594 -1.330 -10.577 1.00 0.00 O ATOM 104 CB VAL A 7 -5.320 0.266 -8.055 1.00 0.00 C ATOM 105 CG1 VAL A 7 -5.910 1.258 -9.059 1.00 0.00 C ATOM 106 CG2 VAL A 7 -5.593 0.713 -6.617 1.00 0.00 C ATOM 0 H VAL A 7 -4.357 -1.716 -6.949 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.918 -1.121 -8.068 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.240 0.245 -8.200 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.514 2.254 -8.862 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.642 0.955 -10.071 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.995 1.273 -8.961 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.203 1.720 -6.469 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.667 0.709 -6.432 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.103 0.029 -5.924 1.00 0.00 H new ATOM 116 N GLY A 8 -4.605 -2.260 -10.036 1.00 0.00 N ATOM 117 CA GLY A 8 -4.341 -2.745 -11.380 1.00 0.00 C ATOM 118 C GLY A 8 -5.196 -3.972 -11.698 1.00 0.00 C ATOM 119 O GLY A 8 -5.351 -4.341 -12.862 1.00 0.00 O ATOM 0 H GLY A 8 -3.878 -2.476 -9.354 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.549 -1.956 -12.103 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.285 -2.998 -11.478 1.00 0.00 H new ATOM 123 N LEU A 9 -5.730 -4.572 -10.644 1.00 0.00 N ATOM 124 CA LEU A 9 -6.566 -5.750 -10.796 1.00 0.00 C ATOM 125 C LEU A 9 -7.980 -5.319 -11.191 1.00 0.00 C ATOM 126 O LEU A 9 -8.734 -6.102 -11.767 1.00 0.00 O ATOM 127 CB LEU A 9 -6.516 -6.610 -9.532 1.00 0.00 C ATOM 128 CG LEU A 9 -7.264 -7.943 -9.598 1.00 0.00 C ATOM 129 CD1 LEU A 9 -6.403 -9.023 -10.258 1.00 0.00 C ATOM 130 CD2 LEU A 9 -7.751 -8.367 -8.211 1.00 0.00 C ATOM 0 H LEU A 9 -5.599 -4.264 -9.681 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.189 -6.383 -11.599 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.471 -6.813 -9.296 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.922 -6.029 -8.704 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.147 -7.809 -10.223 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.958 -9.960 -10.292 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.147 -8.715 -11.272 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.489 -9.163 -9.680 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.279 -9.317 -8.286 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.896 -8.478 -7.544 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.425 -7.608 -7.814 1.00 0.00 H new ATOM 142 N MET A 10 -8.298 -4.075 -10.866 1.00 0.00 N ATOM 143 CA MET A 10 -9.608 -3.530 -11.179 1.00 0.00 C ATOM 144 C MET A 10 -9.686 -3.097 -12.644 1.00 0.00 C ATOM 145 O MET A 10 -9.154 -2.051 -13.015 1.00 0.00 O ATOM 146 CB MET A 10 -9.891 -2.329 -10.275 1.00 0.00 C ATOM 147 CG MET A 10 -11.359 -1.907 -10.368 1.00 0.00 C ATOM 148 SD MET A 10 -11.472 -0.145 -10.634 1.00 0.00 S ATOM 149 CE MET A 10 -13.187 0.122 -10.218 1.00 0.00 C ATOM 0 H MET A 10 -7.670 -3.428 -10.389 1.00 0.00 H new ATOM 0 HA MET A 10 -10.354 -4.307 -11.009 1.00 0.00 H new ATOM 0 HB2 MET A 10 -9.646 -2.580 -9.243 1.00 0.00 H new ATOM 0 HB3 MET A 10 -9.250 -1.495 -10.561 1.00 0.00 H new ATOM 0 HG2 MET A 10 -11.848 -2.438 -11.185 1.00 0.00 H new ATOM 0 HG3 MET A 10 -11.883 -2.179 -9.452 1.00 0.00 H new ATOM 0 HE1 MET A 10 -13.428 1.179 -10.331 1.00 0.00 H new ATOM 0 HE2 MET A 10 -13.819 -0.468 -10.883 1.00 0.00 H new ATOM 0 HE3 MET A 10 -13.363 -0.182 -9.186 1.00 0.00 H new TER 159 MET A 10