USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 12.086 -1.975 -5.196 1.00 0.00 N ATOM 2 CA VAL A 1 11.212 -1.891 -4.030 1.00 0.00 C ATOM 3 C VAL A 1 9.825 -1.310 -4.353 1.00 0.00 C ATOM 4 O VAL A 1 8.977 -2.018 -4.863 1.00 0.00 O ATOM 5 CB VAL A 1 11.976 -1.300 -2.818 1.00 0.00 C ATOM 6 CG1 VAL A 1 12.429 0.175 -2.924 1.00 0.00 C ATOM 7 CG2 VAL A 1 11.171 -1.510 -1.522 1.00 0.00 C ATOM 0 H1 VAL A 1 13.004 -2.374 -4.914 1.00 0.00 H new ATOM 0 H2 VAL A 1 11.649 -2.587 -5.914 1.00 0.00 H new ATOM 0 H3 VAL A 1 12.229 -1.024 -5.592 1.00 0.00 H new ATOM 0 HA VAL A 1 10.940 -2.895 -3.705 1.00 0.00 H new ATOM 0 HB VAL A 1 12.909 -1.863 -2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.951 0.462 -2.011 1.00 0.00 H new ATOM 0 HG12 VAL A 1 13.099 0.289 -3.776 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.557 0.815 -3.060 1.00 0.00 H new ATOM 0 HG21 VAL A 1 11.721 -1.090 -0.680 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.205 -1.013 -1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 1 11.017 -2.577 -1.358 1.00 0.00 H new ATOM 17 N ARG A 2 9.518 -0.130 -3.790 1.00 0.00 N ATOM 18 CA ARG A 2 8.226 0.581 -3.843 1.00 0.00 C ATOM 19 C ARG A 2 7.028 -0.292 -3.463 1.00 0.00 C ATOM 20 O ARG A 2 5.930 -0.161 -4.005 1.00 0.00 O ATOM 21 CB ARG A 2 8.116 1.338 -5.187 1.00 0.00 C ATOM 22 CG ARG A 2 7.295 2.638 -5.140 1.00 0.00 C ATOM 23 CD ARG A 2 7.669 3.532 -3.939 1.00 0.00 C ATOM 24 NE ARG A 2 7.456 4.968 -4.203 1.00 0.00 N ATOM 25 CZ ARG A 2 6.343 5.664 -4.056 1.00 0.00 C ATOM 26 NH1 ARG A 2 5.233 5.136 -3.622 1.00 0.00 N ATOM 27 NH2 ARG A 2 6.334 6.932 -4.356 1.00 0.00 N ATOM 0 H ARG A 2 10.210 0.389 -3.249 1.00 0.00 H new ATOM 0 HA ARG A 2 8.197 1.337 -3.058 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.121 1.574 -5.536 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.670 0.672 -5.926 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.449 3.194 -6.065 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.234 2.392 -5.089 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.077 3.235 -3.073 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.715 3.366 -3.681 1.00 0.00 H new ATOM 0 HE ARG A 2 8.267 5.486 -4.540 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.200 4.146 -3.380 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.398 5.713 -3.525 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.182 7.380 -4.702 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.478 7.476 -4.245 1.00 0.00 H new ATOM 41 N ARG A 3 7.242 -1.102 -2.417 1.00 0.00 N ATOM 42 CA ARG A 3 6.176 -1.881 -1.769 1.00 0.00 C ATOM 43 C ARG A 3 5.709 -1.266 -0.434 1.00 0.00 C ATOM 44 O ARG A 3 5.227 -0.152 -0.520 1.00 0.00 O ATOM 45 CB ARG A 3 6.445 -3.410 -1.961 1.00 0.00 C ATOM 46 CG ARG A 3 5.313 -4.060 -2.805 1.00 0.00 C ATOM 47 CD ARG A 3 5.596 -5.099 -3.896 1.00 0.00 C ATOM 48 NE ARG A 3 6.572 -6.143 -3.549 1.00 0.00 N ATOM 49 CZ ARG A 3 6.614 -7.365 -4.056 1.00 0.00 C ATOM 50 NH1 ARG A 3 5.773 -7.797 -4.955 1.00 0.00 N ATOM 51 NH2 ARG A 3 7.543 -8.192 -3.679 1.00 0.00 N ATOM 0 H ARG A 3 8.161 -1.236 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 3 5.207 -1.801 -2.262 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.405 -3.557 -2.455 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.509 -3.899 -0.989 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.626 -4.527 -2.099 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.772 -3.244 -3.284 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.656 -5.582 -4.164 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.951 -4.577 -4.785 1.00 0.00 H new ATOM 0 HE ARG A 3 7.280 -5.904 -2.855 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.037 -7.182 -5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.852 -8.749 -5.311 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.239 -7.899 -2.993 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.576 -9.134 -4.069 1.00 0.00 H new ATOM 65 N PHE A 4 5.341 -2.094 0.551 1.00 0.00 N ATOM 66 CA PHE A 4 4.211 -1.933 1.496 1.00 0.00 C ATOM 67 C PHE A 4 3.969 -0.676 2.418 1.00 0.00 C ATOM 68 O PHE A 4 3.516 -0.880 3.544 1.00 0.00 O ATOM 69 CB PHE A 4 4.071 -3.281 2.246 1.00 0.00 C ATOM 70 CG PHE A 4 3.446 -4.474 1.542 1.00 0.00 C ATOM 71 CD1 PHE A 4 2.959 -4.431 0.218 1.00 0.00 C ATOM 72 CD2 PHE A 4 3.376 -5.682 2.256 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.477 -5.602 -0.388 1.00 0.00 C ATOM 74 CE2 PHE A 4 2.864 -6.841 1.656 1.00 0.00 C ATOM 75 CZ PHE A 4 2.437 -6.809 0.324 1.00 0.00 C ATOM 0 H PHE A 4 5.856 -2.957 0.728 1.00 0.00 H new ATOM 0 HA PHE A 4 3.402 -1.649 0.824 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.069 -3.579 2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.488 -3.093 3.147 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.957 -3.499 -0.328 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.721 -5.718 3.279 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.134 -5.573 -1.412 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.799 -7.759 2.222 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.079 -7.709 -0.153 1.00 0.00 H new ATOM 85 N ASP A 5 3.594 0.466 1.804 1.00 0.00 N ATOM 86 CA ASP A 5 2.374 1.225 2.132 1.00 0.00 C ATOM 87 C ASP A 5 1.320 1.121 1.005 1.00 0.00 C ATOM 88 O ASP A 5 0.226 1.626 1.121 1.00 0.00 O ATOM 89 CB ASP A 5 2.638 2.692 2.496 1.00 0.00 C ATOM 90 CG ASP A 5 3.302 3.509 1.405 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.758 2.938 0.400 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.000 4.731 1.403 1.00 0.00 O ATOM 0 H ASP A 5 4.141 0.891 1.055 1.00 0.00 H new ATOM 0 HA ASP A 5 1.974 0.755 3.030 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.690 3.163 2.757 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.266 2.723 3.387 1.00 0.00 H new ATOM 97 N LEU A 6 1.549 0.282 -0.033 1.00 0.00 N ATOM 98 CA LEU A 6 0.654 0.255 -1.245 1.00 0.00 C ATOM 99 C LEU A 6 -0.464 -0.806 -1.242 1.00 0.00 C ATOM 100 O LEU A 6 -1.508 -0.585 -1.834 1.00 0.00 O ATOM 101 CB LEU A 6 1.506 0.367 -2.551 1.00 0.00 C ATOM 102 CG LEU A 6 1.895 -0.856 -3.408 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.311 -2.067 -2.584 1.00 0.00 C ATOM 104 CD2 LEU A 6 0.804 -1.266 -4.405 1.00 0.00 C ATOM 0 H LEU A 6 2.326 -0.378 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 6 0.035 1.151 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.972 1.050 -3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.438 0.858 -2.271 1.00 0.00 H new ATOM 0 HG LEU A 6 2.764 -0.516 -3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.571 -2.889 -3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.175 -1.810 -1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.486 -2.370 -1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.140 -2.131 -4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.107 -1.520 -3.863 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.603 -0.438 -5.085 1.00 0.00 H new ATOM 116 N LEU A 7 -0.436 -1.758 -0.293 1.00 0.00 N ATOM 117 CA LEU A 7 -1.681 -2.424 0.171 1.00 0.00 C ATOM 118 C LEU A 7 -2.380 -1.573 1.234 1.00 0.00 C ATOM 119 O LEU A 7 -3.606 -1.503 1.261 1.00 0.00 O ATOM 120 CB LEU A 7 -1.371 -3.830 0.711 1.00 0.00 C ATOM 121 CG LEU A 7 -1.538 -4.938 -0.345 1.00 0.00 C ATOM 122 CD1 LEU A 7 -0.721 -4.672 -1.612 1.00 0.00 C ATOM 123 CD2 LEU A 7 -1.078 -6.241 0.306 1.00 0.00 C ATOM 0 H LEU A 7 0.415 -2.084 0.165 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.356 -2.528 -0.679 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.349 -3.849 1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.027 -4.040 1.555 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.581 -4.983 -0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.876 -5.484 -2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.041 -3.732 -2.061 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.337 -4.610 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.178 -7.059 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.035 -6.148 0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.692 -6.446 1.183 1.00 0.00 H new ATOM 135 N LYS A 8 -1.603 -0.745 1.937 1.00 0.00 N ATOM 136 CA LYS A 8 -2.115 0.384 2.707 1.00 0.00 C ATOM 137 C LYS A 8 -2.557 1.570 1.791 1.00 0.00 C ATOM 138 O LYS A 8 -3.222 2.484 2.264 1.00 0.00 O ATOM 139 CB LYS A 8 -1.130 0.696 3.868 1.00 0.00 C ATOM 140 CG LYS A 8 -0.873 -0.395 4.957 1.00 0.00 C ATOM 141 CD LYS A 8 -1.474 -1.812 4.790 1.00 0.00 C ATOM 142 CE LYS A 8 -1.293 -2.691 6.045 1.00 0.00 C ATOM 143 NZ LYS A 8 -1.865 -4.057 5.875 1.00 0.00 N ATOM 0 H LYS A 8 -0.589 -0.844 1.986 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.055 0.134 3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.168 0.951 3.424 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.493 1.589 4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.207 -0.510 5.052 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.236 0.001 5.905 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.537 -1.726 4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.004 -2.303 3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.231 -2.772 6.277 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.769 -2.205 6.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.717 -4.606 6.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.884 -3.985 5.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.394 -4.534 5.080 1.00 0.00 H new ATOM 157 N ARG A 9 -2.465 1.405 0.450 1.00 0.00 N ATOM 158 CA ARG A 9 -3.190 2.169 -0.589 1.00 0.00 C ATOM 159 C ARG A 9 -4.433 1.437 -1.102 1.00 0.00 C ATOM 160 O ARG A 9 -5.441 2.103 -1.295 1.00 0.00 O ATOM 161 CB ARG A 9 -2.257 2.609 -1.741 1.00 0.00 C ATOM 162 CG ARG A 9 -2.918 3.556 -2.770 1.00 0.00 C ATOM 163 CD ARG A 9 -2.040 4.770 -3.133 1.00 0.00 C ATOM 164 NE ARG A 9 -1.852 5.673 -1.973 1.00 0.00 N ATOM 165 CZ ARG A 9 -0.737 5.906 -1.306 1.00 0.00 C ATOM 166 NH1 ARG A 9 0.416 5.447 -1.695 1.00 0.00 N ATOM 167 NH2 ARG A 9 -0.755 6.575 -0.193 1.00 0.00 N ATOM 0 H ARG A 9 -1.851 0.699 0.045 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.550 3.077 -0.106 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.384 3.105 -1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.897 1.721 -2.261 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.143 2.995 -3.677 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.868 3.910 -2.370 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.069 4.425 -3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.501 5.321 -3.953 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.681 6.173 -1.653 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.481 4.885 -2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.255 5.649 -1.152 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.638 6.928 0.176 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.114 6.748 0.312 1.00 0.00 H new ATOM 181 N ILE A 10 -4.433 0.105 -1.253 1.00 0.00 N ATOM 182 CA ILE A 10 -5.658 -0.625 -1.659 1.00 0.00 C ATOM 183 C ILE A 10 -6.762 -0.582 -0.572 1.00 0.00 C ATOM 184 O ILE A 10 -7.916 -0.385 -0.930 1.00 0.00 O ATOM 185 CB ILE A 10 -5.360 -2.052 -2.203 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.388 -1.993 -3.412 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.649 -2.749 -2.688 1.00 0.00 C ATOM 188 CD1 ILE A 10 -3.771 -3.342 -3.810 1.00 0.00 C ATOM 0 H ILE A 10 -3.616 -0.487 -1.105 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.073 -0.085 -2.510 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.916 -2.610 -1.379 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.923 -1.587 -4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.583 -1.296 -3.179 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.406 -3.744 -3.062 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.351 -2.834 -1.858 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.102 -2.162 -3.487 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.107 -3.201 -4.663 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.203 -3.744 -2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.564 -4.040 -4.079 1.00 0.00 H new ATOM 200 N LEU A 11 -6.415 -0.442 0.722 1.00 0.00 N ATOM 201 CA LEU A 11 -7.391 -0.217 1.818 1.00 0.00 C ATOM 202 C LEU A 11 -8.115 1.143 1.793 1.00 0.00 C ATOM 203 O LEU A 11 -9.008 1.367 2.609 1.00 0.00 O ATOM 204 CB LEU A 11 -6.721 -0.534 3.195 1.00 0.00 C ATOM 205 CG LEU A 11 -6.540 0.614 4.235 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.487 0.449 5.423 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.125 0.664 4.814 1.00 0.00 C ATOM 0 H LEU A 11 -5.448 -0.481 1.043 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.209 -0.918 1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.307 -1.319 3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.735 -0.951 2.992 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.754 1.529 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.333 1.267 6.127 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.518 0.463 5.071 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.286 -0.500 5.919 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.054 1.481 5.532 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.903 -0.279 5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.408 0.825 4.009 1.00 0.00 H new ATOM 219 N LYS A 12 -7.602 2.131 1.032 1.00 0.00 N ATOM 220 CA LYS A 12 -7.793 3.573 1.270 1.00 0.00 C ATOM 221 C LYS A 12 -9.251 3.950 1.586 1.00 0.00 C ATOM 222 O LYS A 12 -9.744 4.965 1.066 1.00 0.00 O ATOM 223 CB LYS A 12 -7.156 4.376 0.101 1.00 0.00 C ATOM 224 CG LYS A 12 -7.893 4.174 -1.245 1.00 0.00 C ATOM 225 CD LYS A 12 -7.090 4.609 -2.482 1.00 0.00 C ATOM 226 CE LYS A 12 -8.110 5.065 -3.534 1.00 0.00 C ATOM 227 NZ LYS A 12 -7.503 5.477 -4.824 1.00 0.00 N ATOM 0 H LYS A 12 -7.027 1.940 0.211 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.267 3.853 2.183 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.157 5.436 0.353 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.114 4.076 -0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.153 3.120 -1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.829 4.732 -1.220 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.404 5.418 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.486 3.784 -2.861 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.814 4.254 -3.718 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.684 5.900 -3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.253 5.771 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.852 6.272 -4.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.978 4.677 -5.232 1.00 0.00 H new TER 241 LYS A 12