USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 PHE N :NH3+ -104:sc= 0.0111 (180deg=0) USER MOD Single : A 4 MET CE :methyl 166:sc=-0.00268 (180deg=-0.0863) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.547 0.410 -0.165 1.00 0.00 N ATOM 2 CA PHE A 1 2.285 0.281 -1.416 1.00 0.00 C ATOM 3 C PHE A 1 1.390 -0.274 -2.520 1.00 0.00 C ATOM 4 O PHE A 1 0.555 -1.146 -2.278 1.00 0.00 O ATOM 5 CB PHE A 1 3.501 -0.628 -1.225 1.00 0.00 C ATOM 6 CG PHE A 1 4.561 -0.440 -2.273 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.366 -0.902 -3.564 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.752 0.198 -1.966 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.339 -0.731 -4.531 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.728 0.372 -2.928 1.00 0.00 C ATOM 11 CZ PHE A 1 6.522 -0.093 -4.212 1.00 0.00 C ATOM 0 H1 PHE A 1 1.313 1.410 -0.001 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.670 -0.146 -0.221 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.131 0.058 0.620 1.00 0.00 H new ATOM 0 HA PHE A 1 2.625 1.273 -1.712 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.935 -0.439 -0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.173 -1.667 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.443 -1.402 -3.818 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.919 0.563 -0.963 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.175 -1.096 -5.534 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.652 0.871 -2.676 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.284 0.042 -4.965 1.00 0.00 H new ATOM 21 N ARG A 2 1.570 0.239 -3.733 1.00 0.00 N ATOM 22 CA ARG A 2 0.779 -0.203 -4.875 1.00 0.00 C ATOM 23 C ARG A 2 1.395 -1.443 -5.516 1.00 0.00 C ATOM 24 O ARG A 2 1.818 -1.411 -6.672 1.00 0.00 O ATOM 25 CB ARG A 2 0.668 0.917 -5.910 1.00 0.00 C ATOM 26 CG ARG A 2 2.009 1.504 -6.320 1.00 0.00 C ATOM 27 CD ARG A 2 1.972 2.040 -7.742 1.00 0.00 C ATOM 28 NE ARG A 2 0.794 2.869 -7.984 1.00 0.00 N ATOM 29 CZ ARG A 2 0.647 4.097 -7.499 1.00 0.00 C ATOM 30 NH1 ARG A 2 1.599 4.636 -6.751 1.00 0.00 N ATOM 31 NH2 ARG A 2 -0.454 4.788 -7.764 1.00 0.00 N ATOM 0 H ARG A 2 2.257 0.961 -3.950 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.219 -0.458 -4.517 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.163 0.532 -6.796 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.041 1.712 -5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.281 2.307 -5.635 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.782 0.740 -6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.872 2.625 -7.933 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.979 1.206 -8.444 1.00 0.00 H new ATOM 0 HE ARG A 2 0.043 2.484 -8.557 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.447 4.108 -6.546 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.483 5.579 -6.380 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.188 4.376 -8.340 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.566 5.731 -7.391 1.00 0.00 H new ATOM 45 N ILE A 3 1.442 -2.534 -4.758 1.00 0.00 N ATOM 46 CA ILE A 3 2.006 -3.783 -5.253 1.00 0.00 C ATOM 47 C ILE A 3 1.144 -4.374 -6.364 1.00 0.00 C ATOM 48 O ILE A 3 1.620 -4.611 -7.473 1.00 0.00 O ATOM 49 CB ILE A 3 2.151 -4.821 -4.124 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.987 -4.248 -2.979 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.779 -6.100 -4.658 1.00 0.00 C ATOM 52 CD1 ILE A 3 2.194 -4.004 -1.714 1.00 0.00 C ATOM 0 H ILE A 3 1.096 -2.578 -3.799 1.00 0.00 H new ATOM 0 HA ILE A 3 2.994 -3.548 -5.649 1.00 0.00 H new ATOM 0 HB ILE A 3 1.159 -5.059 -3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.805 -4.934 -2.759 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.437 -3.309 -3.303 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.875 -6.824 -3.849 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.147 -6.515 -5.443 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.765 -5.878 -5.065 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.851 -3.598 -0.945 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.392 -3.294 -1.918 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.766 -4.944 -1.366 1.00 0.00 H new ATOM 64 N MET A 4 -0.128 -4.607 -6.057 1.00 0.00 N ATOM 65 CA MET A 4 -1.058 -5.167 -7.031 1.00 0.00 C ATOM 66 C MET A 4 -0.993 -4.401 -8.348 1.00 0.00 C ATOM 67 O MET A 4 -1.073 -4.991 -9.425 1.00 0.00 O ATOM 68 CB MET A 4 -2.485 -5.137 -6.481 1.00 0.00 C ATOM 69 CG MET A 4 -2.609 -5.718 -5.081 1.00 0.00 C ATOM 70 SD MET A 4 -3.857 -7.015 -4.976 1.00 0.00 S ATOM 71 CE MET A 4 -3.102 -8.293 -5.978 1.00 0.00 C ATOM 0 H MET A 4 -0.538 -4.417 -5.143 1.00 0.00 H new ATOM 0 HA MET A 4 -0.770 -6.201 -7.218 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.840 -4.107 -6.471 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.137 -5.692 -7.155 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.645 -6.121 -4.772 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.860 -4.920 -4.382 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.620 -9.238 -5.813 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.173 -8.019 -7.031 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.053 -8.401 -5.701 1.00 0.00 H new ATOM 81 N ARG A 5 -0.847 -3.083 -8.255 1.00 0.00 N ATOM 82 CA ARG A 5 -0.772 -2.236 -9.439 1.00 0.00 C ATOM 83 C ARG A 5 0.412 -2.632 -10.316 1.00 0.00 C ATOM 84 O ARG A 5 0.317 -2.626 -11.544 1.00 0.00 O ATOM 85 CB ARG A 5 -0.651 -0.766 -9.035 1.00 0.00 C ATOM 86 CG ARG A 5 -1.816 -0.268 -8.196 1.00 0.00 C ATOM 87 CD ARG A 5 -3.149 -0.545 -8.873 1.00 0.00 C ATOM 88 NE ARG A 5 -4.019 0.628 -8.870 1.00 0.00 N ATOM 89 CZ ARG A 5 -4.765 0.988 -7.832 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.746 0.270 -6.717 1.00 0.00 N ATOM 91 NH2 ARG A 5 -5.531 2.068 -7.906 1.00 0.00 N ATOM 0 H ARG A 5 -0.778 -2.579 -7.371 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.689 -2.374 -10.011 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.274 -0.626 -8.476 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.575 -0.156 -9.935 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.795 -0.752 -7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.710 0.803 -8.024 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.974 -0.864 -9.901 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.650 -1.369 -8.364 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.056 1.203 -9.712 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.157 -0.561 -6.655 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.320 0.549 -5.921 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.548 2.624 -8.761 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -6.103 2.343 -7.108 1.00 0.00 H new ATOM 105 N ILE A 6 1.526 -2.975 -9.678 1.00 0.00 N ATOM 106 CA ILE A 6 2.728 -3.374 -10.400 1.00 0.00 C ATOM 107 C ILE A 6 2.537 -4.725 -11.081 1.00 0.00 C ATOM 108 O ILE A 6 2.846 -4.887 -12.262 1.00 0.00 O ATOM 109 CB ILE A 6 3.948 -3.451 -9.464 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.239 -2.078 -8.855 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.163 -3.970 -10.219 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.429 -2.070 -7.922 1.00 0.00 C ATOM 0 H ILE A 6 1.621 -2.985 -8.662 1.00 0.00 H new ATOM 0 HA ILE A 6 2.909 -2.611 -11.157 1.00 0.00 H new ATOM 0 HB ILE A 6 3.723 -4.146 -8.655 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.413 -1.363 -9.659 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.358 -1.737 -8.310 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.017 -4.019 -9.544 1.00 0.00 H new ATOM 0 HG22 ILE A 6 4.951 -4.966 -10.609 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.392 -3.298 -11.046 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.576 -1.064 -7.528 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.250 -2.760 -7.098 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.321 -2.380 -8.467 1.00 0.00 H new ATOM 124 N LEU A 7 2.025 -5.693 -10.328 1.00 0.00 N ATOM 125 CA LEU A 7 1.790 -7.032 -10.859 1.00 0.00 C ATOM 126 C LEU A 7 0.918 -6.977 -12.109 1.00 0.00 C ATOM 127 O LEU A 7 1.095 -7.766 -13.037 1.00 0.00 O ATOM 128 CB LEU A 7 1.128 -7.913 -9.799 1.00 0.00 C ATOM 129 CG LEU A 7 1.734 -7.846 -8.396 1.00 0.00 C ATOM 130 CD1 LEU A 7 1.218 -8.989 -7.536 1.00 0.00 C ATOM 131 CD2 LEU A 7 3.254 -7.877 -8.470 1.00 0.00 C ATOM 0 H LEU A 7 1.765 -5.576 -9.349 1.00 0.00 H new ATOM 0 HA LEU A 7 2.754 -7.463 -11.130 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.076 -7.637 -9.732 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.165 -8.948 -10.140 1.00 0.00 H new ATOM 0 HG LEU A 7 1.431 -6.906 -7.935 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.660 -8.925 -6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.133 -8.923 -7.456 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.490 -9.940 -7.993 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.668 -7.829 -7.463 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.576 -8.801 -8.951 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.608 -7.024 -9.049 1.00 0.00 H new ATOM 143 N ARG A 8 -0.024 -6.039 -12.126 1.00 0.00 N ATOM 144 CA ARG A 8 -0.924 -5.881 -13.262 1.00 0.00 C ATOM 145 C ARG A 8 -0.139 -5.767 -14.565 1.00 0.00 C ATOM 146 O ARG A 8 -0.633 -6.128 -15.633 1.00 0.00 O ATOM 147 CB ARG A 8 -1.804 -4.644 -13.074 1.00 0.00 C ATOM 148 CG ARG A 8 -2.720 -4.726 -11.863 1.00 0.00 C ATOM 149 CD ARG A 8 -4.177 -4.874 -12.276 1.00 0.00 C ATOM 150 NE ARG A 8 -4.874 -5.876 -11.475 1.00 0.00 N ATOM 151 CZ ARG A 8 -6.154 -6.190 -11.641 1.00 0.00 C ATOM 152 NH1 ARG A 8 -6.872 -5.582 -12.575 1.00 0.00 N ATOM 153 NH2 ARG A 8 -6.717 -7.113 -10.872 1.00 0.00 N ATOM 0 H ARG A 8 -0.183 -5.377 -11.366 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.559 -6.765 -13.317 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.166 -3.766 -12.977 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.410 -4.500 -13.968 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.429 -5.573 -11.242 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.602 -3.829 -11.255 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.682 -3.913 -12.174 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.229 -5.151 -13.329 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.349 -6.362 -10.748 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.442 -4.872 -13.167 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.855 -5.824 -12.701 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.167 -7.582 -10.153 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.700 -7.353 -11.000 1.00 0.00 H new ATOM 167 N VAL A 9 1.086 -5.261 -14.470 1.00 0.00 N ATOM 168 CA VAL A 9 1.940 -5.099 -15.640 1.00 0.00 C ATOM 169 C VAL A 9 2.157 -6.431 -16.350 1.00 0.00 C ATOM 170 O VAL A 9 2.175 -6.495 -17.580 1.00 0.00 O ATOM 171 CB VAL A 9 3.309 -4.504 -15.259 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.195 -4.373 -16.488 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.132 -3.158 -14.573 1.00 0.00 C ATOM 0 H VAL A 9 1.510 -4.956 -13.594 1.00 0.00 H new ATOM 0 HA VAL A 9 1.428 -4.411 -16.312 1.00 0.00 H new ATOM 0 HB VAL A 9 3.798 -5.181 -14.559 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.158 -3.951 -16.199 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.348 -5.356 -16.932 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.715 -3.718 -17.215 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.109 -2.752 -14.311 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.622 -2.470 -15.248 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.538 -3.286 -13.668 1.00 0.00 H new