USER MOD reduce.3.24.130724 H: found=0, std=0, add=83, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 84 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 5 -3.900 4.457 1.836 1.00 0.00 N ATOM 78 CA SER A 5 -2.846 4.534 2.834 1.00 0.00 C ATOM 79 C SER A 5 -2.712 3.192 3.558 1.00 0.00 C ATOM 80 O SER A 5 -1.626 2.618 3.611 1.00 0.00 O ATOM 81 CB SER A 5 -3.120 5.655 3.839 1.00 0.00 C ATOM 82 OG SER A 5 -2.769 5.278 5.167 1.00 0.00 O ATOM 0 HA SER A 5 -1.909 4.760 2.325 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.557 6.544 3.554 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.176 5.922 3.805 1.00 0.00 H new ATOM 0 HG SER A 5 -2.957 6.020 5.778 1.00 0.00 H new ATOM 88 N LYS A 6 -3.832 2.734 4.097 1.00 0.00 N ATOM 89 CA LYS A 6 -3.853 1.471 4.816 1.00 0.00 C ATOM 90 C LYS A 6 -3.695 0.320 3.821 1.00 0.00 C ATOM 91 O LYS A 6 -2.924 -0.610 4.058 1.00 0.00 O ATOM 92 CB LYS A 6 -5.111 1.368 5.681 1.00 0.00 C ATOM 93 CG LYS A 6 -4.819 0.622 6.985 1.00 0.00 C ATOM 94 CD LYS A 6 -4.322 -0.798 6.705 1.00 0.00 C ATOM 95 CE LYS A 6 -5.314 -1.564 5.828 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.563 -2.913 6.382 1.00 0.00 N ATOM 0 H LYS A 6 -4.731 3.214 4.051 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.013 1.412 5.508 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.486 2.367 5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.895 0.850 5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.070 1.167 7.560 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.721 0.582 7.595 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.351 -0.756 6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.178 -1.329 7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.252 -1.013 5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.923 -1.648 4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.239 -3.419 5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.669 -3.443 6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.957 -2.827 7.341 1.00 0.00 H new ATOM 110 N PHE A 7 -4.437 0.420 2.728 1.00 0.00 N ATOM 111 CA PHE A 7 -4.389 -0.602 1.696 1.00 0.00 C ATOM 112 C PHE A 7 -3.143 -0.440 0.822 1.00 0.00 C ATOM 113 O PHE A 7 -2.662 -1.409 0.235 1.00 0.00 O ATOM 114 CB PHE A 7 -5.634 -0.418 0.825 1.00 0.00 C ATOM 115 CG PHE A 7 -5.501 -0.999 -0.583 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.977 -0.242 -1.584 1.00 0.00 C ATOM 117 CD2 PHE A 7 -5.907 -2.273 -0.835 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.853 -0.782 -2.892 1.00 0.00 C ATOM 119 CE2 PHE A 7 -5.783 -2.812 -2.142 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.258 -2.055 -3.144 1.00 0.00 C ATOM 0 H PHE A 7 -5.074 1.192 2.535 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.355 -1.591 2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.484 -0.886 1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.857 0.646 0.748 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.655 0.769 -1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.324 -2.874 -0.040 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.437 -0.181 -3.687 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.105 -3.823 -2.342 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.163 -2.465 -4.138 1.00 0.00 H new ATOM 130 N PHE A 8 -2.656 0.790 0.763 1.00 0.00 N ATOM 131 CA PHE A 8 -1.475 1.090 -0.029 1.00 0.00 C ATOM 132 C PHE A 8 -0.213 0.538 0.637 1.00 0.00 C ATOM 133 O PHE A 8 0.594 -0.126 -0.012 1.00 0.00 O ATOM 134 CB PHE A 8 -1.368 2.614 -0.111 1.00 0.00 C ATOM 135 CG PHE A 8 -0.353 3.112 -1.142 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.626 3.009 -2.470 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.823 3.658 -0.730 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.317 3.470 -3.427 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.765 4.119 -1.687 1.00 0.00 C ATOM 140 CZ PHE A 8 1.492 4.016 -3.015 1.00 0.00 C ATOM 0 H PHE A 8 -3.057 1.591 1.251 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.562 0.634 -1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.348 3.024 -0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.094 3.002 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.560 2.577 -2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.040 3.741 0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.101 3.387 -4.482 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.699 4.552 -1.360 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.208 4.368 -3.743 1.00 0.00 H new ATOM 150 N ARG A 9 -0.083 0.832 1.922 1.00 0.00 N ATOM 151 CA ARG A 9 1.066 0.372 2.682 1.00 0.00 C ATOM 152 C ARG A 9 0.921 -1.113 3.019 1.00 0.00 C ATOM 153 O ARG A 9 1.907 -1.784 3.323 1.00 0.00 O ATOM 154 CB ARG A 9 1.224 1.168 3.978 1.00 0.00 C ATOM 155 CG ARG A 9 2.507 2.000 3.959 1.00 0.00 C ATOM 156 CD ARG A 9 2.507 2.981 2.784 1.00 0.00 C ATOM 157 NE ARG A 9 2.220 4.349 3.266 1.00 0.00 N ATOM 158 CZ ARG A 9 2.990 5.018 4.135 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.099 4.446 4.624 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.651 6.256 4.517 1.00 0.00 N ATOM 0 H ARG A 9 -0.755 1.383 2.456 1.00 0.00 H new ATOM 0 HA ARG A 9 1.952 0.523 2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.364 1.823 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.242 0.486 4.828 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.603 2.549 4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.372 1.340 3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.474 2.959 2.282 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.759 2.681 2.050 1.00 0.00 H new ATOM 0 HE ARG A 9 1.382 4.813 2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.356 3.502 4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.686 4.954 5.286 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.806 6.691 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.238 6.764 5.179 1.00 0.00 H new ATOM 174 N ASP A 10 -0.316 -1.584 2.953 1.00 0.00 N ATOM 175 CA ASP A 10 -0.603 -2.978 3.246 1.00 0.00 C ATOM 176 C ASP A 10 0.062 -3.864 2.191 1.00 0.00 C ATOM 177 O ASP A 10 0.204 -5.070 2.389 1.00 0.00 O ATOM 178 CB ASP A 10 -2.108 -3.249 3.212 1.00 0.00 C ATOM 179 CG ASP A 10 -2.498 -4.728 3.152 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.539 -5.257 2.021 1.00 0.00 O ATOM 181 OD2 ASP A 10 -2.745 -5.295 4.239 1.00 0.00 O ATOM 0 H ASP A 10 -1.131 -1.025 2.701 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.220 -3.199 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.562 -2.805 4.098 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.534 -2.741 2.347 1.00 0.00 H new ATOM 186 N PHE A 11 0.450 -3.233 1.093 1.00 0.00 N ATOM 187 CA PHE A 11 1.095 -3.949 0.006 1.00 0.00 C ATOM 188 C PHE A 11 2.413 -3.277 -0.386 1.00 0.00 C ATOM 189 O PHE A 11 3.419 -3.953 -0.600 1.00 0.00 O ATOM 190 CB PHE A 11 0.139 -3.907 -1.188 1.00 0.00 C ATOM 191 CG PHE A 11 0.825 -4.103 -2.541 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.275 -5.335 -2.904 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.986 -3.046 -3.382 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.911 -5.517 -4.160 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.622 -3.229 -4.638 1.00 0.00 C ATOM 196 CZ PHE A 11 2.072 -4.460 -5.000 1.00 0.00 C ATOM 0 H PHE A 11 0.330 -2.233 0.933 1.00 0.00 H new ATOM 0 HA PHE A 11 1.316 -4.971 0.313 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.619 -4.680 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.381 -2.949 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.148 -6.174 -2.236 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.630 -2.068 -3.094 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.267 -6.495 -4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.748 -2.390 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.557 -4.598 -5.955 1.00 0.00 H new ATOM 206 N ILE A 12 2.365 -1.956 -0.470 1.00 0.00 N ATOM 207 CA ILE A 12 3.543 -1.186 -0.833 1.00 0.00 C ATOM 208 C ILE A 12 4.728 -1.643 0.019 1.00 0.00 C ATOM 209 O ILE A 12 5.849 -1.750 -0.477 1.00 0.00 O ATOM 210 CB ILE A 12 3.255 0.313 -0.731 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.377 0.783 -1.894 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.553 1.116 -0.633 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.168 0.801 -3.204 1.00 0.00 C ATOM 0 H ILE A 12 1.529 -1.399 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 12 3.810 -1.366 -1.874 1.00 0.00 H new ATOM 0 HB ILE A 12 2.696 0.491 0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.515 0.123 -1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.992 1.781 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.319 2.178 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.107 0.806 0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.160 0.937 -1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.522 1.138 -4.015 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.015 1.480 -3.108 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.531 -0.203 -3.424 1.00 0.00 H new ATOM 225 N LEU A 13 4.442 -1.901 1.286 1.00 0.00 N ATOM 226 CA LEU A 13 5.471 -2.345 2.211 1.00 0.00 C ATOM 227 C LEU A 13 6.258 -3.493 1.579 1.00 0.00 C ATOM 228 O LEU A 13 7.435 -3.685 1.882 1.00 0.00 O ATOM 229 CB LEU A 13 4.856 -2.694 3.568 1.00 0.00 C ATOM 230 CG LEU A 13 4.306 -4.115 3.709 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.967 -4.430 5.168 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.109 -4.334 2.783 1.00 0.00 C ATOM 0 H LEU A 13 3.512 -1.811 1.694 1.00 0.00 H new ATOM 0 HA LEU A 13 6.181 -1.541 2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.612 -2.540 4.338 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.048 -1.991 3.770 1.00 0.00 H new ATOM 0 HG LEU A 13 5.084 -4.814 3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.578 -5.446 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.866 -4.342 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.215 -3.727 5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.738 -5.352 2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.319 -3.627 3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.416 -4.180 1.749 1.00 0.00 H new