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+ -164:sc= -0.0261 (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= -0.0346 X(o=-0.035,f=0) 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 1.950 -1.373 -1.910 1.00 0.00 C ATOM 4 O ASP A 1 1.880 -1.470 -3.134 1.00 0.00 O ATOM 5 CB ASP A 1 3.558 0.273 -0.996 1.00 0.00 C ATOM 6 CG ASP A 1 4.030 1.678 -1.376 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.424 2.347 -2.226 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.082 2.087 -0.751 1.00 0.00 O ATOM 0 H1 ASP A 1 1.176 0.980 0.316 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.404 -0.459 -0.148 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.858 -0.520 0.725 1.00 0.00 H new ATOM 0 HA ASP A 1 1.664 0.783 -1.883 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.770 0.108 0.060 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.145 -0.455 -1.556 1.00 0.00 H new ATOM 13 N MET A 2 1.926 -2.400 -1.073 1.00 0.00 N ATOM 14 CA MET A 2 1.813 -3.763 -1.563 1.00 0.00 C ATOM 15 C MET A 2 0.385 -4.061 -2.027 1.00 0.00 C ATOM 16 O MET A 2 0.155 -5.022 -2.759 1.00 0.00 O ATOM 17 CB MET A 2 2.203 -4.740 -0.453 1.00 0.00 C ATOM 18 CG MET A 2 2.680 -6.071 -1.036 1.00 0.00 C ATOM 19 SD MET A 2 3.429 -7.065 0.243 1.00 0.00 S ATOM 20 CE MET A 2 5.097 -7.172 -0.384 1.00 0.00 C ATOM 0 H MET A 2 1.983 -2.315 -0.058 1.00 0.00 H new ATOM 0 HA MET A 2 2.485 -3.880 -2.414 1.00 0.00 H new ATOM 0 HB2 MET A 2 2.992 -4.304 0.159 1.00 0.00 H new ATOM 0 HB3 MET A 2 1.349 -4.911 0.202 1.00 0.00 H new ATOM 0 HG2 MET A 2 1.839 -6.606 -1.478 1.00 0.00 H new ATOM 0 HG3 MET A 2 3.399 -5.890 -1.835 1.00 0.00 H new ATOM 0 HE1 MET A 2 5.705 -7.764 0.300 1.00 0.00 H new ATOM 0 HE2 MET A 2 5.087 -7.647 -1.365 1.00 0.00 H new ATOM 0 HE3 MET A 2 5.518 -6.170 -0.470 1.00 0.00 H new ATOM 30 N HIS A 3 -0.536 -3.219 -1.582 1.00 0.00 N ATOM 31 CA HIS A 3 -1.934 -3.380 -1.942 1.00 0.00 C ATOM 32 C HIS A 3 -2.114 -3.108 -3.437 1.00 0.00 C ATOM 33 O HIS A 3 -3.099 -3.537 -4.036 1.00 0.00 O ATOM 34 CB HIS A 3 -2.826 -2.497 -1.067 1.00 0.00 C ATOM 35 CG HIS A 3 -4.008 -3.221 -0.469 1.00 0.00 C ATOM 36 ND1 HIS A 3 -5.316 -2.815 -0.671 1.00 0.00 N ATOM 37 CD2 HIS A 3 -4.067 -4.327 0.327 1.00 0.00 C ATOM 38 CE1 HIS A 3 -6.117 -3.647 -0.021 1.00 0.00 C ATOM 39 NE2 HIS A 3 -5.341 -4.583 0.597 1.00 0.00 N ATOM 0 H HIS A 3 -0.341 -2.423 -0.975 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.245 -4.408 -1.755 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -2.225 -2.076 -0.261 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -3.189 -1.660 -1.664 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.220 -4.898 0.678 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -7.195 -3.593 0.013 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.683 -5.353 1.172 1.00 0.00 H new ATOM 47 N ASP A 4 -1.146 -2.396 -3.996 1.00 0.00 N ATOM 48 CA ASP A 4 -1.185 -2.061 -5.410 1.00 0.00 C ATOM 49 C ASP A 4 -1.072 -3.343 -6.237 1.00 0.00 C ATOM 50 O ASP A 4 -1.619 -3.428 -7.335 1.00 0.00 O ATOM 51 CB ASP A 4 -0.018 -1.148 -5.792 1.00 0.00 C ATOM 52 CG ASP A 4 -0.403 0.302 -6.093 1.00 0.00 C ATOM 53 OD1 ASP A 4 -0.464 1.147 -5.188 1.00 0.00 O ATOM 54 OD2 ASP A 4 -0.650 0.553 -7.334 1.00 0.00 O ATOM 0 H ASP A 4 -0.331 -2.042 -3.496 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.125 -1.547 -5.609 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.709 -1.154 -4.980 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.479 -1.566 -6.668 1.00 0.00 H new ATOM 60 N PHE A 5 -0.359 -4.310 -5.677 1.00 0.00 N ATOM 61 CA PHE A 5 -0.168 -5.584 -6.349 1.00 0.00 C ATOM 62 C PHE A 5 -1.436 -6.437 -6.278 1.00 0.00 C ATOM 63 O PHE A 5 -1.650 -7.309 -7.119 1.00 0.00 O ATOM 64 CB PHE A 5 0.963 -6.310 -5.617 1.00 0.00 C ATOM 65 CG PHE A 5 0.798 -7.830 -5.569 1.00 0.00 C ATOM 66 CD1 PHE A 5 0.929 -8.565 -6.706 1.00 0.00 C ATOM 67 CD2 PHE A 5 0.519 -8.447 -4.389 1.00 0.00 C ATOM 68 CE1 PHE A 5 0.775 -9.976 -6.661 1.00 0.00 C ATOM 69 CE2 PHE A 5 0.365 -9.858 -4.345 1.00 0.00 C ATOM 70 CZ PHE A 5 0.497 -10.592 -5.481 1.00 0.00 C ATOM 0 H PHE A 5 0.093 -4.236 -4.766 1.00 0.00 H new ATOM 0 HA PHE A 5 0.068 -5.419 -7.400 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.909 -6.073 -6.104 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.025 -5.929 -4.598 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.150 -8.076 -7.643 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.415 -7.864 -3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.879 -10.560 -7.564 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.143 -10.348 -3.408 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.381 -11.665 -5.447 1.00 0.00 H new ATOM 80 N PHE A 6 -2.244 -6.156 -5.266 1.00 0.00 N ATOM 81 CA PHE A 6 -3.485 -6.887 -5.074 1.00 0.00 C ATOM 82 C PHE A 6 -4.547 -6.436 -6.078 1.00 0.00 C ATOM 83 O PHE A 6 -5.367 -7.238 -6.523 1.00 0.00 O ATOM 84 CB PHE A 6 -3.973 -6.576 -3.658 1.00 0.00 C ATOM 85 CG PHE A 6 -3.208 -7.316 -2.559 1.00 0.00 C ATOM 86 CD1 PHE A 6 -1.854 -7.215 -2.487 1.00 0.00 C ATOM 87 CD2 PHE A 6 -3.883 -8.076 -1.655 1.00 0.00 C ATOM 88 CE1 PHE A 6 -1.144 -7.903 -1.467 1.00 0.00 C ATOM 89 CE2 PHE A 6 -3.173 -8.763 -0.635 1.00 0.00 C ATOM 90 CZ PHE A 6 -1.819 -8.662 -0.563 1.00 0.00 C ATOM 0 H PHE A 6 -2.063 -5.432 -4.570 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.315 -7.954 -5.220 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.891 -5.503 -3.484 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.030 -6.831 -3.585 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.318 -6.612 -3.205 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.958 -8.157 -1.713 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.068 -7.823 -1.410 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.709 -9.366 0.084 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.279 -9.185 0.213 1.00 0.00 H new ATOM 100 N VAL A 7 -4.499 -5.153 -6.406 1.00 0.00 N ATOM 101 CA VAL A 7 -5.448 -4.585 -7.349 1.00 0.00 C ATOM 102 C VAL A 7 -5.218 -5.202 -8.730 1.00 0.00 C ATOM 103 O VAL A 7 -6.132 -5.251 -9.552 1.00 0.00 O ATOM 104 CB VAL A 7 -5.336 -3.059 -7.349 1.00 0.00 C ATOM 105 CG1 VAL A 7 -4.034 -2.605 -8.014 1.00 0.00 C ATOM 106 CG2 VAL A 7 -6.549 -2.421 -8.027 1.00 0.00 C ATOM 0 H VAL A 7 -3.818 -4.491 -6.035 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.470 -4.822 -7.053 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.317 -2.724 -6.312 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.979 -1.516 -8.001 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.184 -3.018 -7.470 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.010 -2.957 -9.045 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.445 -1.336 -8.014 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.613 -2.767 -9.059 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.456 -2.705 -7.493 1.00 0.00 H new ATOM 116 N GLY A 8 -3.992 -5.657 -8.943 1.00 0.00 N ATOM 117 CA GLY A 8 -3.631 -6.269 -10.211 1.00 0.00 C ATOM 118 C GLY A 8 -4.209 -7.681 -10.323 1.00 0.00 C ATOM 119 O GLY A 8 -4.298 -8.234 -11.418 1.00 0.00 O ATOM 0 H GLY A 8 -3.236 -5.614 -8.259 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.999 -5.655 -11.033 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.546 -6.308 -10.304 1.00 0.00 H new ATOM 123 N LEU A 9 -4.588 -8.224 -9.175 1.00 0.00 N ATOM 124 CA LEU A 9 -5.155 -9.561 -9.131 1.00 0.00 C ATOM 125 C LEU A 9 -6.657 -9.482 -9.413 1.00 0.00 C ATOM 126 O LEU A 9 -7.264 -10.464 -9.838 1.00 0.00 O ATOM 127 CB LEU A 9 -4.813 -10.244 -7.805 1.00 0.00 C ATOM 128 CG LEU A 9 -4.256 -11.665 -7.908 1.00 0.00 C ATOM 129 CD1 LEU A 9 -5.294 -12.619 -8.502 1.00 0.00 C ATOM 130 CD2 LEU A 9 -2.944 -11.685 -8.693 1.00 0.00 C ATOM 0 H LEU A 9 -4.513 -7.762 -8.269 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.717 -10.187 -9.908 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.085 -9.627 -7.278 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.713 -10.271 -7.190 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.033 -12.018 -6.901 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.873 -13.622 -8.564 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.179 -12.636 -7.866 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.571 -12.279 -9.500 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.570 -12.707 -8.751 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.116 -11.304 -9.700 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.209 -11.058 -8.189 1.00 0.00 H new ATOM 142 N MET A 10 -7.212 -8.305 -9.166 1.00 0.00 N ATOM 143 CA MET A 10 -8.631 -8.086 -9.388 1.00 0.00 C ATOM 144 C MET A 10 -8.957 -8.076 -10.883 1.00 0.00 C ATOM 145 O MET A 10 -8.849 -9.102 -11.552 1.00 0.00 O ATOM 146 CB MET A 10 -9.045 -6.751 -8.766 1.00 0.00 C ATOM 147 CG MET A 10 -9.997 -6.967 -7.587 1.00 0.00 C ATOM 148 SD MET A 10 -11.641 -7.319 -8.187 1.00 0.00 S ATOM 149 CE MET A 10 -12.413 -5.730 -7.926 1.00 0.00 C ATOM 0 H MET A 10 -6.705 -7.493 -8.814 1.00 0.00 H new ATOM 0 HA MET A 10 -9.183 -8.901 -8.920 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.159 -6.213 -8.429 1.00 0.00 H new ATOM 0 HB3 MET A 10 -9.529 -6.129 -9.519 1.00 0.00 H new ATOM 0 HG2 MET A 10 -9.642 -7.792 -6.969 1.00 0.00 H new ATOM 0 HG3 MET A 10 -10.014 -6.079 -6.955 1.00 0.00 H new ATOM 0 HE1 MET A 10 -13.453 -5.773 -8.250 1.00 0.00 H new ATOM 0 HE2 MET A 10 -12.373 -5.476 -6.867 1.00 0.00 H new ATOM 0 HE3 MET A 10 -11.885 -4.970 -8.502 1.00 0.00 H new