USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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=-0.00176 (180deg=-0.435) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.054) 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 2.830 -1.323 -1.381 1.00 0.00 C ATOM 4 O ASP A 1 2.966 -1.855 -2.481 1.00 0.00 O ATOM 5 CB ASP A 1 3.098 1.136 -1.272 1.00 0.00 C ATOM 6 CG ASP A 1 2.723 2.324 -2.161 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.516 3.445 -1.675 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.646 2.058 -3.421 1.00 0.00 O ATOM 0 H1 ASP A 1 0.588 0.733 -0.038 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.882 -0.930 0.139 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.969 0.198 0.792 1.00 0.00 H new ATOM 0 HA ASP A 1 1.365 0.133 -2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.246 1.496 -0.254 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.053 0.735 -1.611 1.00 0.00 H new ATOM 14 N MET A 2 3.303 -1.816 -0.245 1.00 0.00 N ATOM 15 CA MET A 2 4.043 -3.066 -0.223 1.00 0.00 C ATOM 16 C MET A 2 3.109 -4.259 -0.436 1.00 0.00 C ATOM 17 O MET A 2 3.565 -5.366 -0.720 1.00 0.00 O ATOM 18 CB MET A 2 4.760 -3.212 1.121 1.00 0.00 C ATOM 19 CG MET A 2 6.032 -4.049 0.976 1.00 0.00 C ATOM 20 SD MET A 2 7.437 -2.983 0.702 1.00 0.00 S ATOM 21 CE MET A 2 8.738 -4.007 1.368 1.00 0.00 C ATOM 0 H MET A 2 3.188 -1.372 0.666 1.00 0.00 H new ATOM 0 HA MET A 2 4.772 -3.050 -1.033 1.00 0.00 H new ATOM 0 HB2 MET A 2 5.012 -2.226 1.512 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.093 -3.681 1.844 1.00 0.00 H new ATOM 0 HG2 MET A 2 6.188 -4.646 1.874 1.00 0.00 H new ATOM 0 HG3 MET A 2 5.926 -4.745 0.144 1.00 0.00 H new ATOM 0 HE1 MET A 2 9.692 -3.488 1.276 1.00 0.00 H new ATOM 0 HE2 MET A 2 8.537 -4.213 2.419 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.781 -4.946 0.816 1.00 0.00 H new ATOM 31 N HIS A 3 1.819 -3.994 -0.290 1.00 0.00 N ATOM 32 CA HIS A 3 0.817 -5.032 -0.463 1.00 0.00 C ATOM 33 C HIS A 3 0.792 -5.483 -1.925 1.00 0.00 C ATOM 34 O HIS A 3 0.158 -6.483 -2.259 1.00 0.00 O ATOM 35 CB HIS A 3 -0.549 -4.557 0.035 1.00 0.00 C ATOM 36 CG HIS A 3 -1.265 -5.556 0.912 1.00 0.00 C ATOM 37 ND1 HIS A 3 -2.170 -5.182 1.890 1.00 0.00 N ATOM 38 CD2 HIS A 3 -1.201 -6.918 0.947 1.00 0.00 C ATOM 39 CE1 HIS A 3 -2.623 -6.277 2.482 1.00 0.00 C ATOM 40 NE2 HIS A 3 -2.021 -7.352 1.896 1.00 0.00 N ATOM 0 H HIS A 3 1.445 -3.075 -0.054 1.00 0.00 H new ATOM 0 HA HIS A 3 1.078 -5.899 0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.419 -3.629 0.591 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.178 -4.328 -0.825 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.587 -7.538 0.310 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.342 -6.313 3.287 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.176 -8.329 2.146 1.00 0.00 H new ATOM 48 N ASP A 4 1.490 -4.724 -2.757 1.00 0.00 N ATOM 49 CA ASP A 4 1.555 -5.032 -4.175 1.00 0.00 C ATOM 50 C ASP A 4 2.279 -6.366 -4.369 1.00 0.00 C ATOM 51 O ASP A 4 2.185 -6.979 -5.432 1.00 0.00 O ATOM 52 CB ASP A 4 2.333 -3.958 -4.937 1.00 0.00 C ATOM 53 CG ASP A 4 1.474 -2.848 -5.547 1.00 0.00 C ATOM 54 OD1 ASP A 4 0.393 -2.523 -5.034 1.00 0.00 O ATOM 55 OD2 ASP A 4 1.962 -2.302 -6.609 1.00 0.00 O ATOM 0 H ASP A 4 2.015 -3.896 -2.476 1.00 0.00 H new ATOM 0 HA ASP A 4 0.535 -5.078 -4.557 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.057 -3.506 -4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.900 -4.438 -5.735 1.00 0.00 H new ATOM 61 N PHE A 5 2.985 -6.778 -3.326 1.00 0.00 N ATOM 62 CA PHE A 5 3.724 -8.028 -3.369 1.00 0.00 C ATOM 63 C PHE A 5 2.807 -9.194 -3.742 1.00 0.00 C ATOM 64 O PHE A 5 3.267 -10.204 -4.274 1.00 0.00 O ATOM 65 CB PHE A 5 4.284 -8.264 -1.965 1.00 0.00 C ATOM 66 CG PHE A 5 3.331 -9.015 -1.033 1.00 0.00 C ATOM 67 CD1 PHE A 5 3.301 -10.375 -1.043 1.00 0.00 C ATOM 68 CD2 PHE A 5 2.514 -8.323 -0.194 1.00 0.00 C ATOM 69 CE1 PHE A 5 2.416 -11.072 -0.178 1.00 0.00 C ATOM 70 CE2 PHE A 5 1.629 -9.020 0.671 1.00 0.00 C ATOM 71 CZ PHE A 5 1.599 -10.380 0.660 1.00 0.00 C ATOM 0 H PHE A 5 3.061 -6.268 -2.446 1.00 0.00 H new ATOM 0 HA PHE A 5 4.514 -7.968 -4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.215 -8.826 -2.046 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.531 -7.302 -1.517 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.950 -10.925 -1.709 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.538 -7.243 -0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.392 -12.152 -0.186 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.980 -8.471 1.337 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.926 -10.910 1.317 1.00 0.00 H new ATOM 81 N PHE A 6 1.527 -9.017 -3.449 1.00 0.00 N ATOM 82 CA PHE A 6 0.542 -10.042 -3.748 1.00 0.00 C ATOM 83 C PHE A 6 0.224 -10.078 -5.244 1.00 0.00 C ATOM 84 O PHE A 6 0.028 -11.150 -5.815 1.00 0.00 O ATOM 85 CB PHE A 6 -0.729 -9.679 -2.977 1.00 0.00 C ATOM 86 CG PHE A 6 -1.315 -10.835 -2.165 1.00 0.00 C ATOM 87 CD1 PHE A 6 -0.489 -11.696 -1.512 1.00 0.00 C ATOM 88 CD2 PHE A 6 -2.663 -11.001 -2.094 1.00 0.00 C ATOM 89 CE1 PHE A 6 -1.034 -12.768 -0.758 1.00 0.00 C ATOM 90 CE2 PHE A 6 -3.208 -12.074 -1.340 1.00 0.00 C ATOM 91 CZ PHE A 6 -2.382 -12.935 -0.688 1.00 0.00 C ATOM 0 H PHE A 6 1.149 -8.179 -3.007 1.00 0.00 H new ATOM 0 HA PHE A 6 0.926 -11.021 -3.462 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.509 -8.850 -2.304 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.481 -9.326 -3.682 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.581 -11.564 -1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.319 -10.317 -2.611 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.378 -13.451 -0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.278 -12.206 -1.284 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.796 -13.751 -0.115 1.00 0.00 H new ATOM 101 N VAL A 7 0.184 -8.894 -5.836 1.00 0.00 N ATOM 102 CA VAL A 7 -0.107 -8.776 -7.255 1.00 0.00 C ATOM 103 C VAL A 7 0.917 -9.589 -8.050 1.00 0.00 C ATOM 104 O VAL A 7 0.598 -10.134 -9.106 1.00 0.00 O ATOM 105 CB VAL A 7 -0.145 -7.301 -7.661 1.00 0.00 C ATOM 106 CG1 VAL A 7 -0.296 -7.154 -9.177 1.00 0.00 C ATOM 107 CG2 VAL A 7 -1.261 -6.558 -6.924 1.00 0.00 C ATOM 0 H VAL A 7 0.348 -8.007 -5.359 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.092 -9.186 -7.478 1.00 0.00 H new ATOM 0 HB VAL A 7 0.804 -6.849 -7.373 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.320 -6.096 -9.439 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.548 -7.632 -9.675 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.223 -7.629 -9.498 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.266 -5.512 -7.231 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.222 -7.012 -7.166 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.091 -6.620 -5.849 1.00 0.00 H new ATOM 117 N GLY A 8 2.127 -9.644 -7.513 1.00 0.00 N ATOM 118 CA GLY A 8 3.200 -10.381 -8.159 1.00 0.00 C ATOM 119 C GLY A 8 3.016 -11.889 -7.976 1.00 0.00 C ATOM 120 O GLY A 8 3.607 -12.683 -8.708 1.00 0.00 O ATOM 0 H GLY A 8 2.388 -9.190 -6.638 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.223 -10.140 -9.222 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.159 -10.075 -7.742 1.00 0.00 H new ATOM 124 N LEU A 9 2.196 -12.239 -6.997 1.00 0.00 N ATOM 125 CA LEU A 9 1.927 -13.637 -6.709 1.00 0.00 C ATOM 126 C LEU A 9 0.961 -14.193 -7.756 1.00 0.00 C ATOM 127 O LEU A 9 0.888 -15.404 -7.959 1.00 0.00 O ATOM 128 CB LEU A 9 1.436 -13.803 -5.269 1.00 0.00 C ATOM 129 CG LEU A 9 2.196 -14.820 -4.414 1.00 0.00 C ATOM 130 CD1 LEU A 9 1.772 -14.727 -2.947 1.00 0.00 C ATOM 131 CD2 LEU A 9 2.031 -16.236 -4.970 1.00 0.00 C ATOM 0 H LEU A 9 1.708 -11.578 -6.392 1.00 0.00 H new ATOM 0 HA LEU A 9 2.844 -14.223 -6.778 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.486 -12.833 -4.775 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.386 -14.093 -5.295 1.00 0.00 H new ATOM 0 HG LEU A 9 3.258 -14.579 -4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.326 -15.460 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.983 -13.726 -2.570 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.704 -14.929 -2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.581 -16.939 -4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.974 -16.504 -4.975 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.420 -16.275 -5.987 1.00 0.00 H new ATOM 143 N MET A 10 0.242 -13.281 -8.394 1.00 0.00 N ATOM 144 CA MET A 10 -0.717 -13.665 -9.416 1.00 0.00 C ATOM 145 C MET A 10 -0.027 -13.877 -10.765 1.00 0.00 C ATOM 146 O MET A 10 0.087 -12.947 -11.561 1.00 0.00 O ATOM 147 CB MET A 10 -1.781 -12.573 -9.554 1.00 0.00 C ATOM 148 CG MET A 10 -2.858 -12.719 -8.477 1.00 0.00 C ATOM 149 SD MET A 10 -3.719 -11.170 -8.262 1.00 0.00 S ATOM 150 CE MET A 10 -4.752 -11.185 -9.718 1.00 0.00 C ATOM 0 H MET A 10 0.304 -12.277 -8.223 1.00 0.00 H new ATOM 0 HA MET A 10 -1.182 -14.604 -9.116 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.313 -11.592 -9.475 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.239 -12.629 -10.542 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.563 -13.501 -8.760 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.403 -13.026 -7.535 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.361 -10.281 -9.741 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.125 -11.223 -10.609 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.402 -12.060 -9.694 1.00 0.00 H new