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+ -108:sc= 0.0277 (180deg=0) USER MOD Single : A 4 MET CE :methyl 166:sc= 0 (180deg=-0.0741) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.019 -1.056 0.397 1.00 0.00 N ATOM 2 CA PHE A 1 1.910 -1.071 -0.757 1.00 0.00 C ATOM 3 C PHE A 1 1.119 -1.208 -2.054 1.00 0.00 C ATOM 4 O PHE A 1 0.102 -1.900 -2.103 1.00 0.00 O ATOM 5 CB PHE A 1 2.917 -2.217 -0.637 1.00 0.00 C ATOM 6 CG PHE A 1 4.137 -2.036 -1.494 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.076 -2.244 -2.862 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.345 -1.658 -0.931 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.196 -2.078 -3.654 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.469 -1.490 -1.717 1.00 0.00 C ATOM 11 CZ PHE A 1 6.395 -1.701 -3.080 1.00 0.00 C ATOM 0 H1 PHE A 1 0.984 -0.096 0.796 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.064 -1.344 0.102 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.373 -1.717 1.117 1.00 0.00 H new ATOM 0 HA PHE A 1 2.449 -0.124 -0.779 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.225 -2.312 0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.426 -3.151 -0.910 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.141 -2.540 -3.315 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.409 -1.493 0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.134 -2.243 -4.720 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.405 -1.194 -1.266 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.273 -1.572 -3.696 1.00 0.00 H new ATOM 21 N ARG A 2 1.592 -0.543 -3.103 1.00 0.00 N ATOM 22 CA ARG A 2 0.929 -0.589 -4.400 1.00 0.00 C ATOM 23 C ARG A 2 1.422 -1.777 -5.222 1.00 0.00 C ATOM 24 O ARG A 2 2.046 -1.604 -6.269 1.00 0.00 O ATOM 25 CB ARG A 2 1.172 0.711 -5.168 1.00 0.00 C ATOM 26 CG ARG A 2 2.643 1.067 -5.313 1.00 0.00 C ATOM 27 CD ARG A 2 2.895 1.893 -6.565 1.00 0.00 C ATOM 28 NE ARG A 2 3.282 1.061 -7.701 1.00 0.00 N ATOM 29 CZ ARG A 2 3.875 1.536 -8.791 1.00 0.00 C ATOM 30 NH1 ARG A 2 4.148 2.830 -8.891 1.00 0.00 N ATOM 31 NH2 ARG A 2 4.197 0.716 -9.783 1.00 0.00 N ATOM 0 H ARG A 2 2.433 0.034 -3.080 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.141 -0.707 -4.228 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.728 0.626 -6.160 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.658 1.526 -4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.972 1.624 -4.436 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.237 0.154 -5.352 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.995 2.454 -6.816 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.680 2.623 -6.366 1.00 0.00 H new ATOM 0 HE ARG A 2 3.086 0.061 -7.655 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.903 3.463 -8.130 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.603 3.192 -9.729 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.989 -0.280 -9.709 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.652 1.081 -10.619 1.00 0.00 H new ATOM 45 N ILE A 3 1.137 -2.982 -4.739 1.00 0.00 N ATOM 46 CA ILE A 3 1.552 -4.198 -5.429 1.00 0.00 C ATOM 47 C ILE A 3 0.808 -4.361 -6.750 1.00 0.00 C ATOM 48 O ILE A 3 1.419 -4.579 -7.795 1.00 0.00 O ATOM 49 CB ILE A 3 1.313 -5.447 -4.560 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.004 -5.291 -3.204 1.00 0.00 C ATOM 51 CG2 ILE A 3 1.812 -6.693 -5.276 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.044 -5.047 -2.061 1.00 0.00 C ATOM 0 H ILE A 3 0.621 -3.142 -3.874 1.00 0.00 H new ATOM 0 HA ILE A 3 2.620 -4.101 -5.626 1.00 0.00 H new ATOM 0 HB ILE A 3 0.242 -5.555 -4.390 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.584 -6.190 -2.995 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.710 -4.462 -3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.636 -7.568 -4.650 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.278 -6.809 -6.219 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.880 -6.596 -5.473 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.604 -4.946 -1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.482 -4.132 -2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.354 -5.887 -1.980 1.00 0.00 H new ATOM 64 N MET A 4 -0.516 -4.253 -6.694 1.00 0.00 N ATOM 65 CA MET A 4 -1.343 -4.385 -7.888 1.00 0.00 C ATOM 66 C MET A 4 -0.822 -3.496 -9.012 1.00 0.00 C ATOM 67 O MET A 4 -0.786 -3.905 -10.173 1.00 0.00 O ATOM 68 CB MET A 4 -2.796 -4.026 -7.570 1.00 0.00 C ATOM 69 CG MET A 4 -3.333 -4.712 -6.324 1.00 0.00 C ATOM 70 SD MET A 4 -4.891 -5.570 -6.620 1.00 0.00 S ATOM 71 CE MET A 4 -4.347 -6.898 -7.692 1.00 0.00 C ATOM 0 H MET A 4 -1.038 -4.075 -5.836 1.00 0.00 H new ATOM 0 HA MET A 4 -1.296 -5.423 -8.219 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.875 -2.946 -7.443 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.422 -4.294 -8.421 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.594 -5.425 -5.959 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.475 -3.970 -5.538 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.131 -7.652 -7.763 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.135 -6.501 -8.685 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.444 -7.350 -7.282 1.00 0.00 H new ATOM 81 N ARG A 5 -0.419 -2.280 -8.661 1.00 0.00 N ATOM 82 CA ARG A 5 0.098 -1.333 -9.641 1.00 0.00 C ATOM 83 C ARG A 5 1.299 -1.918 -10.380 1.00 0.00 C ATOM 84 O ARG A 5 1.537 -1.600 -11.546 1.00 0.00 O ATOM 85 CB ARG A 5 0.496 -0.024 -8.957 1.00 0.00 C ATOM 86 CG ARG A 5 -0.525 1.089 -9.131 1.00 0.00 C ATOM 87 CD ARG A 5 -1.010 1.615 -7.789 1.00 0.00 C ATOM 88 NE ARG A 5 -1.659 0.575 -6.995 1.00 0.00 N ATOM 89 CZ ARG A 5 -2.922 0.201 -7.167 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.667 0.778 -8.099 1.00 0.00 N ATOM 91 NH2 ARG A 5 -3.441 -0.754 -6.405 1.00 0.00 N ATOM 0 H ARG A 5 -0.441 -1.927 -7.704 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.691 -1.131 -10.365 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.641 -0.209 -7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.454 0.308 -9.356 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.082 1.904 -9.704 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.374 0.719 -9.706 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.166 2.022 -7.233 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.709 2.435 -7.952 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.113 0.111 -6.269 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.271 1.512 -8.687 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.636 0.489 -8.229 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.870 -1.201 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.411 -1.041 -6.537 1.00 0.00 H new ATOM 105 N ILE A 6 2.050 -2.773 -9.695 1.00 0.00 N ATOM 106 CA ILE A 6 3.224 -3.401 -10.286 1.00 0.00 C ATOM 107 C ILE A 6 2.840 -4.644 -11.082 1.00 0.00 C ATOM 108 O ILE A 6 3.287 -4.832 -12.215 1.00 0.00 O ATOM 109 CB ILE A 6 4.255 -3.793 -9.211 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.520 -2.613 -8.273 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.549 -4.259 -9.862 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.550 -2.908 -7.206 1.00 0.00 C ATOM 0 H ILE A 6 1.866 -3.047 -8.730 1.00 0.00 H new ATOM 0 HA ILE A 6 3.671 -2.666 -10.956 1.00 0.00 H new ATOM 0 HB ILE A 6 3.849 -4.617 -8.624 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.854 -1.759 -8.862 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.585 -2.324 -7.794 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.267 -4.532 -9.089 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.348 -5.125 -10.493 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.960 -3.454 -10.471 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.687 -2.027 -6.579 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.209 -3.742 -6.592 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.498 -3.168 -7.677 1.00 0.00 H new ATOM 124 N LEU A 7 2.008 -5.489 -10.484 1.00 0.00 N ATOM 125 CA LEU A 7 1.561 -6.714 -11.138 1.00 0.00 C ATOM 126 C LEU A 7 0.830 -6.401 -12.440 1.00 0.00 C ATOM 127 O LEU A 7 1.065 -7.042 -13.465 1.00 0.00 O ATOM 128 CB LEU A 7 0.646 -7.509 -10.205 1.00 0.00 C ATOM 129 CG LEU A 7 1.152 -7.703 -8.775 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.369 -8.804 -8.077 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.640 -8.021 -8.774 1.00 0.00 C ATOM 0 H LEU A 7 1.629 -5.349 -9.547 1.00 0.00 H new ATOM 0 HA LEU A 7 2.441 -7.313 -11.372 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.321 -7.007 -10.162 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.476 -8.491 -10.646 1.00 0.00 H new ATOM 0 HG LEU A 7 1.000 -6.773 -8.227 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.743 -8.928 -7.061 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.687 -8.535 -8.045 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.489 -9.739 -8.624 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.983 -8.156 -7.748 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.817 -8.936 -9.339 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.188 -7.199 -9.234 1.00 0.00 H new ATOM 143 N ARG A 8 -0.055 -5.411 -12.392 1.00 0.00 N ATOM 144 CA ARG A 8 -0.819 -5.012 -13.568 1.00 0.00 C ATOM 145 C ARG A 8 0.106 -4.727 -14.747 1.00 0.00 C ATOM 146 O ARG A 8 -0.290 -4.855 -15.906 1.00 0.00 O ATOM 147 CB ARG A 8 -1.664 -3.775 -13.258 1.00 0.00 C ATOM 148 CG ARG A 8 -0.840 -2.527 -12.987 1.00 0.00 C ATOM 149 CD ARG A 8 -1.042 -1.479 -14.070 1.00 0.00 C ATOM 150 NE ARG A 8 -2.345 -0.827 -13.964 1.00 0.00 N ATOM 151 CZ ARG A 8 -2.857 -0.051 -14.912 1.00 0.00 C ATOM 152 NH1 ARG A 8 -2.181 0.169 -16.031 1.00 0.00 N ATOM 153 NH2 ARG A 8 -4.049 0.507 -14.742 1.00 0.00 N ATOM 0 H ARG A 8 -0.261 -4.871 -11.552 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.479 -5.836 -13.838 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.333 -3.583 -14.097 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.291 -3.982 -12.391 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.118 -2.110 -12.019 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.216 -2.792 -12.929 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.254 -0.729 -14.000 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.950 -1.948 -15.050 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.891 -0.976 -13.116 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.265 -0.258 -16.166 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.577 0.766 -16.757 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.572 0.340 -13.883 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.442 1.103 -15.471 1.00 0.00 H new ATOM 167 N VAL A 9 1.341 -4.339 -14.444 1.00 0.00 N ATOM 168 CA VAL A 9 2.323 -4.036 -15.478 1.00 0.00 C ATOM 169 C VAL A 9 2.553 -5.239 -16.386 1.00 0.00 C ATOM 170 O VAL A 9 2.733 -5.092 -17.596 1.00 0.00 O ATOM 171 CB VAL A 9 3.668 -3.604 -14.865 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.652 -3.213 -15.958 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.464 -2.458 -13.886 1.00 0.00 C ATOM 0 H VAL A 9 1.685 -4.227 -13.490 1.00 0.00 H new ATOM 0 HA VAL A 9 1.920 -3.212 -16.067 1.00 0.00 H new ATOM 0 HB VAL A 9 4.086 -4.449 -14.318 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.597 -2.911 -15.506 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.821 -4.065 -16.617 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.244 -2.383 -16.535 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.425 -2.166 -13.463 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.024 -1.608 -14.407 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.797 -2.778 -13.085 1.00 0.00 H new