USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 131 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 VAL N :NH3+ -156:sc= -0.0152 (180deg=-0.642) USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= -0.0456 (180deg=-0.378) USER MOD Single : A 12 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00984) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.672 -0.011 -1.973 1.00 0.00 N ATOM 2 CA VAL A 1 11.384 0.488 -1.496 1.00 0.00 C ATOM 3 C VAL A 1 10.344 0.702 -2.624 1.00 0.00 C ATOM 4 O VAL A 1 10.501 1.560 -3.491 1.00 0.00 O ATOM 5 CB VAL A 1 11.509 1.649 -0.463 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.695 1.498 0.509 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.630 3.035 -1.105 1.00 0.00 C ATOM 0 H1 VAL A 1 13.161 -0.506 -1.200 1.00 0.00 H new ATOM 0 H2 VAL A 1 12.518 -0.670 -2.763 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.255 0.787 -2.297 1.00 0.00 H new ATOM 0 HA VAL A 1 10.950 -0.322 -0.910 1.00 0.00 H new ATOM 0 HB VAL A 1 10.571 1.573 0.087 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.713 2.345 1.195 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.585 0.574 1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.627 1.469 -0.056 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.713 3.791 -0.325 1.00 0.00 H new ATOM 0 HG22 VAL A 1 12.517 3.067 -1.737 1.00 0.00 H new ATOM 0 HG23 VAL A 1 10.746 3.234 -1.711 1.00 0.00 H new ATOM 17 N ARG A 2 9.278 -0.126 -2.632 1.00 0.00 N ATOM 18 CA ARG A 2 8.065 0.021 -3.487 1.00 0.00 C ATOM 19 C ARG A 2 6.836 -0.763 -2.975 1.00 0.00 C ATOM 20 O ARG A 2 5.738 -0.522 -3.445 1.00 0.00 O ATOM 21 CB ARG A 2 8.407 -0.275 -4.985 1.00 0.00 C ATOM 22 CG ARG A 2 7.225 -0.219 -5.980 1.00 0.00 C ATOM 23 CD ARG A 2 6.517 1.150 -5.929 1.00 0.00 C ATOM 24 NE ARG A 2 5.951 1.462 -7.248 1.00 0.00 N ATOM 25 CZ ARG A 2 5.141 2.449 -7.566 1.00 0.00 C ATOM 26 NH1 ARG A 2 4.617 3.248 -6.679 1.00 0.00 N ATOM 27 NH2 ARG A 2 4.855 2.664 -8.820 1.00 0.00 N ATOM 0 H ARG A 2 9.229 -0.945 -2.026 1.00 0.00 H new ATOM 0 HA ARG A 2 7.755 1.064 -3.418 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.163 0.439 -5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.858 -1.266 -5.044 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.588 -0.406 -6.991 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.512 -1.009 -5.746 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.727 1.134 -5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.224 1.925 -5.633 1.00 0.00 H new ATOM 0 HE ARG A 2 6.218 0.838 -8.009 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.830 3.121 -5.690 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.994 4.000 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.258 2.070 -9.544 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.228 3.427 -9.077 1.00 0.00 H new ATOM 41 N ARG A 3 6.947 -1.687 -2.005 1.00 0.00 N ATOM 42 CA ARG A 3 5.843 -2.570 -1.598 1.00 0.00 C ATOM 43 C ARG A 3 5.984 -2.833 -0.100 1.00 0.00 C ATOM 44 O ARG A 3 7.050 -3.342 0.240 1.00 0.00 O ATOM 45 CB ARG A 3 5.769 -3.793 -2.572 1.00 0.00 C ATOM 46 CG ARG A 3 5.638 -5.189 -1.925 1.00 0.00 C ATOM 47 CD ARG A 3 6.504 -6.307 -2.534 1.00 0.00 C ATOM 48 NE ARG A 3 6.307 -6.458 -3.993 1.00 0.00 N ATOM 49 CZ ARG A 3 5.215 -6.925 -4.572 1.00 0.00 C ATOM 50 NH1 ARG A 3 4.228 -7.389 -3.862 1.00 0.00 N ATOM 51 NH2 ARG A 3 5.074 -6.913 -5.865 1.00 0.00 N ATOM 0 H ARG A 3 7.808 -1.842 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 3 4.851 -2.129 -1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.919 -3.646 -3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.665 -3.788 -3.192 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.887 -5.101 -0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.594 -5.496 -1.982 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.554 -6.096 -2.334 1.00 0.00 H new ATOM 0 HD3 ARG A 3 6.270 -7.251 -2.041 1.00 0.00 H new ATOM 0 HE ARG A 3 7.077 -6.179 -4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.291 -7.396 -2.844 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.391 -7.746 -4.324 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.816 -6.537 -6.455 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.221 -7.279 -6.288 1.00 0.00 H new ATOM 65 N PHE A 4 5.456 -1.864 0.637 1.00 0.00 N ATOM 66 CA PHE A 4 4.221 -2.004 1.455 1.00 0.00 C ATOM 67 C PHE A 4 3.764 -0.771 2.221 1.00 0.00 C ATOM 68 O PHE A 4 3.133 -0.906 3.267 1.00 0.00 O ATOM 69 CB PHE A 4 3.980 -3.360 2.151 1.00 0.00 C ATOM 70 CG PHE A 4 3.538 -4.520 1.263 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.968 -4.316 -0.018 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.540 -5.822 1.803 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.359 -5.368 -0.714 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.947 -6.885 1.097 1.00 0.00 C ATOM 75 CZ PHE A 4 2.345 -6.651 -0.151 1.00 0.00 C ATOM 0 H PHE A 4 5.870 -0.934 0.695 1.00 0.00 H new ATOM 0 HA PHE A 4 3.482 -2.055 0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.901 -3.651 2.657 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.224 -3.216 2.923 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.004 -3.334 -0.465 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.999 -6.005 2.763 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.904 -5.192 -1.677 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.955 -7.881 1.514 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.869 -7.464 -0.679 1.00 0.00 H new ATOM 85 N ASP A 5 3.506 0.243 1.396 1.00 0.00 N ATOM 86 CA ASP A 5 2.480 1.241 1.585 1.00 0.00 C ATOM 87 C ASP A 5 1.740 1.583 0.284 1.00 0.00 C ATOM 88 O ASP A 5 1.062 2.597 0.230 1.00 0.00 O ATOM 89 CB ASP A 5 3.062 2.531 2.176 1.00 0.00 C ATOM 90 CG ASP A 5 4.130 3.158 1.245 1.00 0.00 C ATOM 91 OD1 ASP A 5 4.740 2.411 0.442 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.995 4.374 1.004 1.00 0.00 O ATOM 0 H ASP A 5 4.039 0.389 0.539 1.00 0.00 H new ATOM 0 HA ASP A 5 1.765 0.803 2.282 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.259 3.249 2.344 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.507 2.317 3.148 1.00 0.00 H new ATOM 97 N LEU A 6 1.692 0.671 -0.691 1.00 0.00 N ATOM 98 CA LEU A 6 0.684 0.761 -1.757 1.00 0.00 C ATOM 99 C LEU A 6 -0.529 -0.179 -1.588 1.00 0.00 C ATOM 100 O LEU A 6 -1.652 0.265 -1.812 1.00 0.00 O ATOM 101 CB LEU A 6 1.320 0.809 -3.147 1.00 0.00 C ATOM 102 CG LEU A 6 2.423 -0.211 -3.475 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.146 -1.654 -3.032 1.00 0.00 C ATOM 104 CD2 LEU A 6 2.541 -0.215 -5.002 1.00 0.00 C ATOM 0 H LEU A 6 2.325 -0.125 -0.767 1.00 0.00 H new ATOM 0 HA LEU A 6 0.203 1.733 -1.644 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.524 0.687 -3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.736 1.807 -3.289 1.00 0.00 H new ATOM 0 HG LEU A 6 3.319 0.094 -2.935 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.987 -2.288 -3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.014 -1.684 -1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.240 -2.016 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.312 -0.923 -5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.587 -0.508 -5.440 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.808 0.783 -5.349 1.00 0.00 H new ATOM 116 N LEU A 7 -0.374 -1.334 -0.908 1.00 0.00 N ATOM 117 CA LEU A 7 -1.560 -2.162 -0.623 1.00 0.00 C ATOM 118 C LEU A 7 -2.490 -1.581 0.462 1.00 0.00 C ATOM 119 O LEU A 7 -3.685 -1.476 0.200 1.00 0.00 O ATOM 120 CB LEU A 7 -1.224 -3.662 -0.501 1.00 0.00 C ATOM 121 CG LEU A 7 -1.228 -4.283 0.903 1.00 0.00 C ATOM 122 CD1 LEU A 7 -1.222 -5.792 0.719 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.019 -3.805 1.726 1.00 0.00 C ATOM 0 H LEU A 7 0.513 -1.700 -0.562 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.192 -2.110 -1.510 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.935 -4.216 -1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.237 -3.821 -0.935 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.112 -3.974 1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.225 -6.278 1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.108 -6.094 0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.329 -6.088 0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.049 -4.261 2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.902 -4.094 1.221 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.053 -2.720 1.826 1.00 0.00 H new ATOM 135 N LYS A 8 -1.977 -0.912 1.513 1.00 0.00 N ATOM 136 CA LYS A 8 -2.823 -0.097 2.423 1.00 0.00 C ATOM 137 C LYS A 8 -3.170 1.307 1.905 1.00 0.00 C ATOM 138 O LYS A 8 -3.614 2.152 2.670 1.00 0.00 O ATOM 139 CB LYS A 8 -2.408 -0.133 3.912 1.00 0.00 C ATOM 140 CG LYS A 8 -1.087 0.568 4.281 1.00 0.00 C ATOM 141 CD LYS A 8 0.126 -0.366 4.159 1.00 0.00 C ATOM 142 CE LYS A 8 0.074 -1.489 5.204 1.00 0.00 C ATOM 143 NZ LYS A 8 0.136 -0.927 6.576 1.00 0.00 N ATOM 0 H LYS A 8 -0.987 -0.916 1.757 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.774 -0.629 2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.208 0.319 4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.337 -1.176 4.220 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.944 1.432 3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.151 0.944 5.302 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.155 -0.798 3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.044 0.208 4.285 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.843 -2.065 5.082 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.905 -2.177 5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.405 -1.676 7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.843 -0.165 6.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.796 -0.546 6.838 1.00 0.00 H new ATOM 157 N ARG A 9 -3.092 1.508 0.582 1.00 0.00 N ATOM 158 CA ARG A 9 -3.854 2.562 -0.121 1.00 0.00 C ATOM 159 C ARG A 9 -5.004 1.994 -0.943 1.00 0.00 C ATOM 160 O ARG A 9 -6.094 2.554 -0.906 1.00 0.00 O ATOM 161 CB ARG A 9 -2.934 3.397 -1.012 1.00 0.00 C ATOM 162 CG ARG A 9 -1.739 3.972 -0.238 1.00 0.00 C ATOM 163 CD ARG A 9 -1.585 5.485 -0.387 1.00 0.00 C ATOM 164 NE ARG A 9 -1.372 5.882 -1.793 1.00 0.00 N ATOM 165 CZ ARG A 9 -0.313 5.628 -2.539 1.00 0.00 C ATOM 166 NH1 ARG A 9 0.737 4.986 -2.100 1.00 0.00 N ATOM 167 NH2 ARG A 9 -0.313 6.012 -3.784 1.00 0.00 N ATOM 0 H ARG A 9 -2.502 0.949 -0.034 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.285 3.203 0.648 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.569 2.780 -1.833 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.504 4.214 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.850 3.729 0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.826 3.486 -0.583 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.476 5.980 -0.001 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.744 5.825 0.217 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.124 6.410 -2.236 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.765 4.653 -1.136 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.528 4.817 -2.721 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.122 6.500 -4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.497 5.824 -4.376 1.00 0.00 H new ATOM 181 N ILE A 10 -4.826 0.798 -1.513 1.00 0.00 N ATOM 182 CA ILE A 10 -5.906 0.038 -2.163 1.00 0.00 C ATOM 183 C ILE A 10 -6.981 -0.327 -1.138 1.00 0.00 C ATOM 184 O ILE A 10 -8.163 -0.120 -1.398 1.00 0.00 O ATOM 185 CB ILE A 10 -5.360 -1.241 -2.836 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.354 -0.887 -3.952 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.494 -2.137 -3.376 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.525 -2.098 -4.392 1.00 0.00 C ATOM 0 H ILE A 10 -3.923 0.324 -1.538 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.346 0.667 -2.937 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.836 -1.813 -2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.893 -0.487 -4.811 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.686 -0.101 -3.600 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.066 -3.025 -3.841 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.144 -2.436 -2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.074 -1.584 -4.115 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.832 -1.798 -5.178 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.963 -2.483 -3.541 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.189 -2.875 -4.770 1.00 0.00 H new ATOM 200 N LEU A 11 -6.567 -0.766 0.058 1.00 0.00 N ATOM 201 CA LEU A 11 -7.482 -1.153 1.143 1.00 0.00 C ATOM 202 C LEU A 11 -8.156 0.050 1.841 1.00 0.00 C ATOM 203 O LEU A 11 -9.100 -0.185 2.584 1.00 0.00 O ATOM 204 CB LEU A 11 -6.800 -2.186 2.094 1.00 0.00 C ATOM 205 CG LEU A 11 -6.505 -1.748 3.552 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.627 -2.147 4.524 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.243 -2.397 4.111 1.00 0.00 C ATOM 0 H LEU A 11 -5.582 -0.864 0.303 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.333 -1.672 0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.433 -3.073 2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.857 -2.487 1.638 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.401 -0.665 3.486 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.371 -1.817 5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.561 -1.677 4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.746 -3.230 4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.082 -2.057 5.134 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.357 -3.481 4.102 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.387 -2.117 3.497 1.00 0.00 H new ATOM 219 N LYS A 12 -7.811 1.315 1.535 1.00 0.00 N ATOM 220 CA LYS A 12 -8.262 2.485 2.322 1.00 0.00 C ATOM 221 C LYS A 12 -7.798 2.380 3.786 1.00 0.00 C ATOM 222 O LYS A 12 -6.744 1.804 4.064 1.00 0.00 O ATOM 223 CB LYS A 12 -9.796 2.708 2.230 1.00 0.00 C ATOM 224 CG LYS A 12 -10.300 3.032 0.813 1.00 0.00 C ATOM 225 CD LYS A 12 -10.419 1.761 -0.047 1.00 0.00 C ATOM 226 CE LYS A 12 -11.599 1.784 -1.020 1.00 0.00 C ATOM 227 NZ LYS A 12 -11.512 2.921 -1.964 1.00 0.00 N ATOM 0 H LYS A 12 -7.217 1.557 0.742 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.793 3.364 1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -10.305 1.813 2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.075 3.523 2.898 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.271 3.523 0.874 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.617 3.734 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.496 1.628 -0.612 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.518 0.897 0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.627 0.849 -1.579 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.531 1.848 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.292 2.864 -2.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.579 3.815 -1.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.604 2.884 -2.469 1.00 0.00 H new TER 241 LYS A 12