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+ 141:sc= 0.00701 (180deg=0) USER MOD Single : A 4 MET CE :methyl 162:sc=-0.00554 (180deg=-0.141) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA PHE A 1 2.093 0.000 -1.242 1.00 0.00 C ATOM 3 C PHE A 1 1.252 -0.532 -2.398 1.00 0.00 C ATOM 4 O PHE A 1 0.537 -1.524 -2.255 1.00 0.00 O ATOM 5 CB PHE A 1 3.359 -0.846 -1.086 1.00 0.00 C ATOM 6 CG PHE A 1 4.346 -0.659 -2.203 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.087 -1.166 -3.466 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.533 0.024 -1.990 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.993 -0.996 -4.496 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.442 0.198 -3.016 1.00 0.00 C ATOM 11 CZ PHE A 1 6.172 -0.313 -4.270 1.00 0.00 C ATOM 0 H1 PHE A 1 1.945 -0.288 0.787 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.960 0.956 0.181 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.536 -0.668 -0.080 1.00 0.00 H new ATOM 0 HA PHE A 1 2.376 1.029 -1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.840 -0.595 -0.141 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.079 -1.898 -1.031 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.166 -1.700 -3.648 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.750 0.425 -1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.779 -1.397 -5.476 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.363 0.733 -2.837 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.882 -0.179 -5.073 1.00 0.00 H new ATOM 21 N ARG A 2 1.343 0.135 -3.544 1.00 0.00 N ATOM 22 CA ARG A 2 0.589 -0.268 -4.725 1.00 0.00 C ATOM 23 C ARG A 2 1.249 -1.462 -5.409 1.00 0.00 C ATOM 24 O ARG A 2 1.792 -1.339 -6.507 1.00 0.00 O ATOM 25 CB ARG A 2 0.478 0.898 -5.708 1.00 0.00 C ATOM 26 CG ARG A 2 1.820 1.482 -6.116 1.00 0.00 C ATOM 27 CD ARG A 2 1.769 3.000 -6.187 1.00 0.00 C ATOM 28 NE ARG A 2 1.529 3.476 -7.547 1.00 0.00 N ATOM 29 CZ ARG A 2 1.689 4.740 -7.922 1.00 0.00 C ATOM 30 NH1 ARG A 2 2.088 5.651 -7.045 1.00 0.00 N ATOM 31 NH2 ARG A 2 1.450 5.096 -9.178 1.00 0.00 N ATOM 0 H ARG A 2 1.931 0.957 -3.680 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.411 -0.561 -4.405 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.048 0.560 -6.601 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.129 1.684 -5.259 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.584 1.176 -5.401 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.113 1.081 -7.086 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.981 3.367 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.709 3.412 -5.819 1.00 0.00 H new ATOM 0 HE ARG A 2 1.222 2.801 -8.247 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.273 5.382 -6.079 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.210 6.621 -7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.143 4.399 -9.856 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.573 6.067 -9.465 1.00 0.00 H new ATOM 45 N ILE A 3 1.198 -2.616 -4.752 1.00 0.00 N ATOM 46 CA ILE A 3 1.790 -3.832 -5.297 1.00 0.00 C ATOM 47 C ILE A 3 1.046 -4.294 -6.545 1.00 0.00 C ATOM 48 O ILE A 3 1.653 -4.533 -7.588 1.00 0.00 O ATOM 49 CB ILE A 3 1.790 -4.971 -4.261 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.472 -4.516 -2.969 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.482 -6.202 -4.827 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.504 -4.222 -1.845 1.00 0.00 C ATOM 0 H ILE A 3 0.753 -2.735 -3.842 1.00 0.00 H new ATOM 0 HA ILE A 3 2.820 -3.591 -5.560 1.00 0.00 H new ATOM 0 HB ILE A 3 0.757 -5.232 -4.031 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.169 -5.289 -2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.060 -3.622 -3.174 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.474 -6.998 -4.083 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.956 -6.536 -5.722 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.512 -5.955 -5.083 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.058 -3.905 -0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.822 -3.428 -2.150 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.933 -5.121 -1.612 1.00 0.00 H new ATOM 64 N MET A 4 -0.272 -4.415 -6.430 1.00 0.00 N ATOM 65 CA MET A 4 -1.100 -4.846 -7.551 1.00 0.00 C ATOM 66 C MET A 4 -0.813 -4.007 -8.792 1.00 0.00 C ATOM 67 O MET A 4 -0.843 -4.512 -9.914 1.00 0.00 O ATOM 68 CB MET A 4 -2.582 -4.747 -7.185 1.00 0.00 C ATOM 69 CG MET A 4 -2.930 -5.423 -5.869 1.00 0.00 C ATOM 70 SD MET A 4 -4.192 -6.697 -6.054 1.00 0.00 S ATOM 71 CE MET A 4 -3.329 -7.880 -7.087 1.00 0.00 C ATOM 0 H MET A 4 -0.790 -4.221 -5.573 1.00 0.00 H new ATOM 0 HA MET A 4 -0.857 -5.885 -7.773 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.865 -3.696 -7.130 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.175 -5.195 -7.982 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.030 -5.868 -5.445 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.279 -4.672 -5.160 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.831 -8.846 -7.031 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.329 -7.530 -8.119 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.301 -7.985 -6.740 1.00 0.00 H new ATOM 81 N ARG A 5 -0.537 -2.724 -8.583 1.00 0.00 N ATOM 82 CA ARG A 5 -0.246 -1.815 -9.685 1.00 0.00 C ATOM 83 C ARG A 5 0.953 -2.305 -10.492 1.00 0.00 C ATOM 84 O ARG A 5 1.024 -2.098 -11.704 1.00 0.00 O ATOM 85 CB ARG A 5 0.024 -0.406 -9.155 1.00 0.00 C ATOM 86 CG ARG A 5 -1.236 0.420 -8.952 1.00 0.00 C ATOM 87 CD ARG A 5 -2.160 -0.218 -7.926 1.00 0.00 C ATOM 88 NE ARG A 5 -2.930 0.779 -7.188 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.978 0.483 -6.427 1.00 0.00 C ATOM 90 NH1 ARG A 5 -4.379 -0.775 -6.305 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.627 1.447 -5.786 1.00 0.00 N ATOM 0 H ARG A 5 -0.509 -2.290 -7.660 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.117 -1.788 -10.340 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.557 -0.479 -8.207 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.682 0.115 -9.851 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.966 1.424 -8.625 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.761 0.524 -9.901 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.842 -0.903 -8.429 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.571 -0.811 -7.227 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.648 1.757 -7.261 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.883 -1.518 -6.796 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.184 -0.999 -5.720 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.321 2.416 -5.877 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.432 1.219 -5.202 1.00 0.00 H new ATOM 105 N ILE A 6 1.891 -2.955 -9.812 1.00 0.00 N ATOM 106 CA ILE A 6 3.086 -3.474 -10.466 1.00 0.00 C ATOM 107 C ILE A 6 2.833 -4.856 -11.057 1.00 0.00 C ATOM 108 O ILE A 6 3.190 -5.128 -12.204 1.00 0.00 O ATOM 109 CB ILE A 6 4.273 -3.557 -9.487 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.415 -2.245 -8.712 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.557 -3.877 -10.237 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.612 -2.216 -7.788 1.00 0.00 C ATOM 0 H ILE A 6 1.847 -3.135 -8.809 1.00 0.00 H new ATOM 0 HA ILE A 6 3.334 -2.778 -11.267 1.00 0.00 H new ATOM 0 HB ILE A 6 4.082 -4.360 -8.775 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.493 -1.420 -9.421 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.510 -2.078 -8.127 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.386 -3.932 -9.532 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.451 -4.834 -10.748 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.755 -3.094 -10.969 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.650 -1.257 -7.272 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.526 -3.019 -7.056 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.524 -2.351 -8.370 1.00 0.00 H new ATOM 124 N LEU A 7 2.212 -5.727 -10.268 1.00 0.00 N ATOM 125 CA LEU A 7 1.908 -7.082 -10.714 1.00 0.00 C ATOM 126 C LEU A 7 1.008 -7.061 -11.945 1.00 0.00 C ATOM 127 O LEU A 7 1.231 -7.803 -12.902 1.00 0.00 O ATOM 128 CB LEU A 7 1.235 -7.871 -9.589 1.00 0.00 C ATOM 129 CG LEU A 7 1.897 -7.776 -8.214 1.00 0.00 C ATOM 130 CD1 LEU A 7 1.370 -8.865 -7.292 1.00 0.00 C ATOM 131 CD2 LEU A 7 3.410 -7.869 -8.342 1.00 0.00 C ATOM 0 H LEU A 7 1.909 -5.519 -9.316 1.00 0.00 H new ATOM 0 HA LEU A 7 2.846 -7.569 -10.981 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.204 -7.528 -9.498 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.198 -8.921 -9.880 1.00 0.00 H new ATOM 0 HG LEU A 7 1.649 -6.808 -7.779 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.852 -8.782 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.292 -8.752 -7.174 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.587 -9.843 -7.722 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.864 -7.799 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.679 -8.822 -8.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.773 -7.053 -8.966 1.00 0.00 H new ATOM 143 N ARG A 8 -0.008 -6.205 -11.914 1.00 0.00 N ATOM 144 CA ARG A 8 -0.942 -6.087 -13.028 1.00 0.00 C ATOM 145 C ARG A 8 -0.197 -5.846 -14.338 1.00 0.00 C ATOM 146 O ARG A 8 -0.684 -6.192 -15.414 1.00 0.00 O ATOM 147 CB ARG A 8 -1.931 -4.948 -12.774 1.00 0.00 C ATOM 148 CG ARG A 8 -1.277 -3.577 -12.711 1.00 0.00 C ATOM 149 CD ARG A 8 -1.758 -2.679 -13.841 1.00 0.00 C ATOM 150 NE ARG A 8 -0.861 -2.720 -14.992 1.00 0.00 N ATOM 151 CZ ARG A 8 -1.211 -2.324 -16.211 1.00 0.00 C ATOM 152 NH1 ARG A 8 -2.433 -1.859 -16.435 1.00 0.00 N ATOM 153 NH2 ARG A 8 -0.338 -2.391 -17.208 1.00 0.00 N ATOM 0 H ARG A 8 -0.206 -5.583 -11.130 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.492 -7.025 -13.110 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.682 -4.947 -13.564 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.455 -5.135 -11.837 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.501 -3.109 -11.752 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.194 -3.686 -12.767 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.757 -2.987 -14.149 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.838 -1.654 -13.480 1.00 0.00 H new ATOM 0 HE ARG A 8 0.086 -3.072 -14.853 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.106 -1.805 -15.671 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.699 -1.556 -17.372 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.603 -2.747 -17.039 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.608 -2.087 -18.143 1.00 0.00 H new ATOM 167 N VAL A 9 0.987 -5.249 -14.238 1.00 0.00 N ATOM 168 CA VAL A 9 1.799 -4.961 -15.414 1.00 0.00 C ATOM 169 C VAL A 9 2.105 -6.234 -16.196 1.00 0.00 C ATOM 170 O VAL A 9 2.085 -6.240 -17.427 1.00 0.00 O ATOM 171 CB VAL A 9 3.124 -4.279 -15.028 1.00 0.00 C ATOM 172 CG1 VAL A 9 3.927 -3.928 -16.271 1.00 0.00 C ATOM 173 CG2 VAL A 9 2.859 -3.039 -14.187 1.00 0.00 C ATOM 0 H VAL A 9 1.405 -4.956 -13.355 1.00 0.00 H new ATOM 0 HA VAL A 9 1.219 -4.283 -16.040 1.00 0.00 H new ATOM 0 HB VAL A 9 3.711 -4.977 -14.431 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.860 -3.447 -15.978 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.148 -4.837 -16.830 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.349 -3.248 -16.897 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.806 -2.569 -13.923 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.252 -2.336 -14.757 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.329 -3.322 -13.278 1.00 0.00 H new