USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 79 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -4.415 3.723 2.216 1.00 0.00 N ATOM 12 CA LYS A 2 -5.682 3.023 2.092 1.00 0.00 C ATOM 13 C LYS A 2 -5.465 1.716 1.328 1.00 0.00 C ATOM 14 O LYS A 2 -6.262 0.786 1.441 1.00 0.00 O ATOM 15 CB LYS A 2 -6.738 3.935 1.463 1.00 0.00 C ATOM 16 CG LYS A 2 -7.466 4.750 2.534 1.00 0.00 C ATOM 17 CD LYS A 2 -7.763 6.166 2.037 1.00 0.00 C ATOM 18 CE LYS A 2 -7.133 7.214 2.957 1.00 0.00 C ATOM 19 NZ LYS A 2 -5.790 7.595 2.467 1.00 0.00 N ATOM 0 HA LYS A 2 -6.068 2.757 3.076 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.264 4.608 0.749 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.457 3.335 0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.398 4.253 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.857 4.798 3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.379 6.288 1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.841 6.320 1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.772 8.095 3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.058 6.819 3.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.377 8.307 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.178 6.755 2.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.870 7.992 1.509 1.00 0.00 H new ATOM 32 N PHE A 3 -4.380 1.686 0.566 1.00 0.00 N ATOM 33 CA PHE A 3 -4.047 0.508 -0.216 1.00 0.00 C ATOM 34 C PHE A 3 -3.585 -0.638 0.687 1.00 0.00 C ATOM 35 O PHE A 3 -3.719 -1.807 0.329 1.00 0.00 O ATOM 36 CB PHE A 3 -2.901 0.900 -1.150 1.00 0.00 C ATOM 37 CG PHE A 3 -3.350 1.277 -2.563 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.666 0.303 -3.458 1.00 0.00 C ATOM 39 CD2 PHE A 3 -3.433 2.585 -2.924 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.084 0.653 -4.770 1.00 0.00 C ATOM 41 CE2 PHE A 3 -3.850 2.935 -4.235 1.00 0.00 C ATOM 42 CZ PHE A 3 -4.167 1.962 -5.131 1.00 0.00 C ATOM 0 H PHE A 3 -3.721 2.459 0.474 1.00 0.00 H new ATOM 0 HA PHE A 3 -4.923 0.168 -0.768 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.363 1.742 -0.714 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.197 0.070 -1.213 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.599 -0.736 -3.172 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.182 3.358 -2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.336 -0.120 -5.481 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.916 3.974 -4.521 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.484 2.228 -6.128 1.00 0.00 H new ATOM 52 N ASP A 4 -3.051 -0.261 1.839 1.00 0.00 N ATOM 53 CA ASP A 4 -2.568 -1.243 2.796 1.00 0.00 C ATOM 54 C ASP A 4 -3.732 -1.714 3.669 1.00 0.00 C ATOM 55 O ASP A 4 -3.679 -2.796 4.250 1.00 0.00 O ATOM 56 CB ASP A 4 -1.504 -0.639 3.714 1.00 0.00 C ATOM 57 CG ASP A 4 -0.261 -1.507 3.922 1.00 0.00 C ATOM 58 OD1 ASP A 4 0.443 -1.856 2.961 1.00 0.00 O ATOM 59 OD2 ASP A 4 -0.019 -1.831 5.146 1.00 0.00 O ATOM 0 H ASP A 4 -2.942 0.710 2.132 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.135 -2.073 2.238 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.193 0.321 3.302 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.955 -0.438 4.686 1.00 0.00 H new ATOM 65 N LYS A 5 -4.759 -0.878 3.732 1.00 0.00 N ATOM 66 CA LYS A 5 -5.935 -1.195 4.525 1.00 0.00 C ATOM 67 C LYS A 5 -6.768 -2.249 3.792 1.00 0.00 C ATOM 68 O LYS A 5 -7.469 -3.039 4.422 1.00 0.00 O ATOM 69 CB LYS A 5 -6.713 0.078 4.862 1.00 0.00 C ATOM 70 CG LYS A 5 -7.675 -0.160 6.028 1.00 0.00 C ATOM 71 CD LYS A 5 -6.969 0.043 7.371 1.00 0.00 C ATOM 72 CE LYS A 5 -6.652 1.522 7.605 1.00 0.00 C ATOM 73 NZ LYS A 5 -5.334 1.672 8.260 1.00 0.00 N ATOM 0 H LYS A 5 -4.801 0.018 3.247 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.645 -1.626 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.017 0.877 5.117 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.272 0.410 3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -8.521 0.523 5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.076 -1.172 5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.600 -0.330 8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.047 -0.538 7.393 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.655 2.055 6.654 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.427 1.972 8.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.134 2.681 8.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.344 1.180 9.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.596 1.260 7.654 1.00 0.00 H new ATOM 86 N PHE A 6 -6.664 -2.228 2.472 1.00 0.00 N ATOM 87 CA PHE A 6 -7.398 -3.171 1.647 1.00 0.00 C ATOM 88 C PHE A 6 -6.976 -4.610 1.951 1.00 0.00 C ATOM 89 O PHE A 6 -7.796 -5.526 1.898 1.00 0.00 O ATOM 90 CB PHE A 6 -7.061 -2.850 0.189 1.00 0.00 C ATOM 91 CG PHE A 6 -8.123 -2.012 -0.525 1.00 0.00 C ATOM 92 CD1 PHE A 6 -9.430 -2.385 -0.475 1.00 0.00 C ATOM 93 CD2 PHE A 6 -7.760 -0.896 -1.212 1.00 0.00 C ATOM 94 CE1 PHE A 6 -10.416 -1.608 -1.139 1.00 0.00 C ATOM 95 CE2 PHE A 6 -8.746 -0.119 -1.875 1.00 0.00 C ATOM 96 CZ PHE A 6 -10.052 -0.491 -1.825 1.00 0.00 C ATOM 0 H PHE A 6 -6.081 -1.571 1.953 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.466 -3.084 1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.110 -2.318 0.155 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.923 -3.784 -0.356 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.718 -3.272 0.070 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.722 -0.601 -1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.454 -1.904 -1.099 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.458 0.768 -2.419 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.801 0.100 -2.330 1.00 0.00 H new ATOM 106 N TYR A 7 -5.698 -4.764 2.263 1.00 0.00 N ATOM 107 CA TYR A 7 -5.156 -6.076 2.576 1.00 0.00 C ATOM 108 C TYR A 7 -5.577 -6.523 3.977 1.00 0.00 C ATOM 109 O TYR A 7 -5.630 -7.719 4.260 1.00 0.00 O ATOM 110 CB TYR A 7 -3.634 -5.924 2.537 1.00 0.00 C ATOM 111 CG TYR A 7 -2.901 -7.141 1.972 1.00 0.00 C ATOM 112 CD1 TYR A 7 -2.694 -8.252 2.764 1.00 0.00 C ATOM 113 CD2 TYR A 7 -2.447 -7.129 0.668 1.00 0.00 C ATOM 114 CE1 TYR A 7 -2.004 -9.398 2.232 1.00 0.00 C ATOM 115 CE2 TYR A 7 -1.757 -8.275 0.136 1.00 0.00 C ATOM 116 CZ TYR A 7 -1.569 -9.353 0.944 1.00 0.00 C ATOM 117 OH TYR A 7 -0.918 -10.436 0.441 1.00 0.00 O ATOM 0 H TYR A 7 -5.021 -4.002 2.306 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.520 -6.821 1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -3.382 -5.050 1.937 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -3.272 -5.732 3.547 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.050 -8.262 3.784 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.609 -6.260 0.047 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -1.836 -10.273 2.842 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.397 -8.279 -0.882 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.666 -10.263 -0.490 1.00 0.00 H new ATOM 127 N GLY A 8 -5.865 -5.539 4.815 1.00 0.00 N ATOM 128 CA GLY A 8 -6.281 -5.816 6.180 1.00 0.00 C ATOM 129 C GLY A 8 -7.734 -6.293 6.225 1.00 0.00 C ATOM 130 O GLY A 8 -8.116 -7.049 7.118 1.00 0.00 O ATOM 0 H GLY A 8 -5.819 -4.549 4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.632 -6.576 6.615 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.171 -4.917 6.787 1.00 0.00 H new ATOM 134 N LEU A 9 -8.505 -5.831 5.251 1.00 0.00 N ATOM 135 CA LEU A 9 -9.908 -6.202 5.169 1.00 0.00 C ATOM 136 C LEU A 9 -10.037 -7.529 4.420 1.00 0.00 C ATOM 137 O LEU A 9 -11.045 -8.224 4.550 1.00 0.00 O ATOM 138 CB LEU A 9 -10.726 -5.065 4.553 1.00 0.00 C ATOM 139 CG LEU A 9 -11.671 -5.460 3.415 1.00 0.00 C ATOM 140 CD1 LEU A 9 -10.895 -6.058 2.241 1.00 0.00 C ATOM 141 CD2 LEU A 9 -12.769 -6.401 3.916 1.00 0.00 C ATOM 0 H LEU A 9 -8.185 -5.204 4.513 1.00 0.00 H new ATOM 0 HA LEU A 9 -10.321 -6.358 6.166 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.315 -4.598 5.343 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.036 -4.308 4.180 1.00 0.00 H new ATOM 0 HG LEU A 9 -12.162 -4.558 3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.590 -6.330 1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.182 -5.324 1.864 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.359 -6.947 2.574 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.427 -6.666 3.088 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.316 -7.305 4.323 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.348 -5.903 4.694 1.00 0.00 H new ATOM 153 N MET A 10 -9.004 -7.842 3.652 1.00 0.00 N ATOM 154 CA MET A 10 -8.990 -9.075 2.882 1.00 0.00 C ATOM 155 C MET A 10 -8.848 -10.292 3.799 1.00 0.00 C ATOM 156 O MET A 10 -9.187 -10.227 4.979 1.00 0.00 O ATOM 157 CB MET A 10 -7.825 -9.043 1.891 1.00 0.00 C ATOM 158 CG MET A 10 -8.253 -8.420 0.561 1.00 0.00 C ATOM 159 SD MET A 10 -8.970 -9.667 -0.496 1.00 0.00 S ATOM 160 CE MET A 10 -10.212 -8.693 -1.328 1.00 0.00 C ATOM 0 H MET A 10 -8.171 -7.264 3.546 1.00 0.00 H new ATOM 0 HA MET A 10 -9.934 -9.158 2.344 1.00 0.00 H new ATOM 0 HB2 MET A 10 -6.998 -8.473 2.314 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.459 -10.056 1.721 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.976 -7.624 0.739 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.393 -7.966 0.069 1.00 0.00 H new ATOM 0 HE1 MET A 10 -10.758 -9.323 -2.031 1.00 0.00 H new ATOM 0 HE2 MET A 10 -10.905 -8.283 -0.594 1.00 0.00 H new ATOM 0 HE3 MET A 10 -9.733 -7.877 -1.869 1.00 0.00 H new