USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 127 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -159:sc= 0.0189 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N LEU A 2 8.556 0.464 5.526 1.00 0.00 N ATOM 25 CA LEU A 2 9.784 -0.170 5.023 1.00 0.00 C ATOM 26 C LEU A 2 9.494 -0.930 3.742 1.00 0.00 C ATOM 27 O LEU A 2 10.373 -1.221 2.975 1.00 0.00 O ATOM 28 CB LEU A 2 10.236 -1.080 6.133 1.00 0.00 C ATOM 29 CG LEU A 2 10.951 -0.207 7.145 1.00 0.00 C ATOM 30 CD1 LEU A 2 10.059 -0.006 8.361 1.00 0.00 C ATOM 31 CD2 LEU A 2 12.259 -0.868 7.567 1.00 0.00 C ATOM 0 HA LEU A 2 10.561 0.552 4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.385 -1.586 6.590 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.901 -1.855 5.752 1.00 0.00 H new ATOM 0 HG LEU A 2 11.172 0.761 6.695 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.573 0.622 9.089 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.131 0.477 8.056 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.833 -0.973 8.811 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.768 -0.236 8.294 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.048 -1.839 8.015 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.897 -1.002 6.694 1.00 0.00 H new ATOM 43 N ARG A 3 8.264 -1.233 3.479 1.00 0.00 N ATOM 44 CA ARG A 3 7.967 -1.935 2.216 1.00 0.00 C ATOM 45 C ARG A 3 8.494 -1.079 1.071 1.00 0.00 C ATOM 46 O ARG A 3 9.128 -1.565 0.157 1.00 0.00 O ATOM 47 CB ARG A 3 6.446 -2.069 2.171 1.00 0.00 C ATOM 48 CG ARG A 3 5.993 -3.046 3.259 1.00 0.00 C ATOM 49 CD ARG A 3 6.846 -4.318 3.192 1.00 0.00 C ATOM 50 NE ARG A 3 7.975 -4.082 4.138 1.00 0.00 N ATOM 51 CZ ARG A 3 7.919 -4.557 5.353 1.00 0.00 C ATOM 52 NH1 ARG A 3 7.368 -3.854 6.305 1.00 0.00 N ATOM 53 NH2 ARG A 3 8.420 -5.735 5.616 1.00 0.00 N ATOM 0 H ARG A 3 7.462 -1.028 4.075 1.00 0.00 H new ATOM 0 HA ARG A 3 8.431 -2.918 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 3 5.979 -1.096 2.322 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.129 -2.426 1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.088 -2.583 4.241 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.940 -3.294 3.124 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.268 -5.196 3.480 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.211 -4.495 2.180 1.00 0.00 H new ATOM 0 HE ARG A 3 8.791 -3.550 3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.981 -2.933 6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.325 -4.226 7.254 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.854 -6.282 4.873 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.377 -6.107 6.565 1.00 0.00 H new ATOM 67 N ARG A 4 8.254 0.204 1.126 1.00 0.00 N ATOM 68 CA ARG A 4 8.760 1.092 0.052 1.00 0.00 C ATOM 69 C ARG A 4 10.114 1.701 0.438 1.00 0.00 C ATOM 70 O ARG A 4 10.867 2.150 -0.403 1.00 0.00 O ATOM 71 CB ARG A 4 7.687 2.171 -0.119 1.00 0.00 C ATOM 72 CG ARG A 4 7.864 3.255 0.947 1.00 0.00 C ATOM 73 CD ARG A 4 6.533 3.499 1.656 1.00 0.00 C ATOM 74 NE ARG A 4 6.908 3.908 3.038 1.00 0.00 N ATOM 75 CZ ARG A 4 6.357 4.960 3.578 1.00 0.00 C ATOM 76 NH1 ARG A 4 6.878 6.140 3.387 1.00 0.00 N ATOM 77 NH2 ARG A 4 5.283 4.831 4.306 1.00 0.00 N ATOM 0 H ARG A 4 7.731 0.670 1.868 1.00 0.00 H new ATOM 0 HA ARG A 4 8.932 0.551 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.757 2.612 -1.113 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.695 1.726 -0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.621 2.949 1.669 1.00 0.00 H new ATOM 0 HG3 ARG A 4 8.217 4.178 0.487 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.955 4.277 1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.918 2.599 1.663 1.00 0.00 H new ATOM 0 HE ARG A 4 7.595 3.366 3.562 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.717 6.241 2.815 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.447 6.962 3.809 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.874 3.908 4.453 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.852 5.653 4.729 1.00 0.00 H new ATOM 91 N PHE A 5 10.425 1.717 1.701 1.00 0.00 N ATOM 92 CA PHE A 5 11.700 2.279 2.161 1.00 0.00 C ATOM 93 C PHE A 5 12.811 1.251 1.948 1.00 0.00 C ATOM 94 O PHE A 5 13.985 1.560 1.987 1.00 0.00 O ATOM 95 CB PHE A 5 11.422 2.550 3.644 1.00 0.00 C ATOM 96 CG PHE A 5 12.539 2.024 4.525 1.00 0.00 C ATOM 97 CD1 PHE A 5 12.773 0.646 4.595 1.00 0.00 C ATOM 98 CD2 PHE A 5 13.327 2.909 5.268 1.00 0.00 C ATOM 99 CE1 PHE A 5 13.799 0.150 5.410 1.00 0.00 C ATOM 100 CE2 PHE A 5 14.352 2.414 6.085 1.00 0.00 C ATOM 101 CZ PHE A 5 14.588 1.035 6.155 1.00 0.00 C ATOM 0 H PHE A 5 9.828 1.353 2.443 1.00 0.00 H new ATOM 0 HA PHE A 5 12.030 3.175 1.636 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.306 3.622 3.803 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.480 2.081 3.930 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.163 -0.035 4.021 1.00 0.00 H new ATOM 0 HD2 PHE A 5 13.146 3.972 5.212 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.981 -0.913 5.464 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.960 3.096 6.661 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.379 0.654 6.784 1.00 0.00 H new ATOM 111 N PHE A 6 12.429 0.025 1.748 1.00 0.00 N ATOM 112 CA PHE A 6 13.428 -1.050 1.557 1.00 0.00 C ATOM 113 C PHE A 6 13.768 -1.187 0.076 1.00 0.00 C ATOM 114 O PHE A 6 14.864 -0.880 -0.350 1.00 0.00 O ATOM 115 CB PHE A 6 12.734 -2.294 2.081 1.00 0.00 C ATOM 116 CG PHE A 6 13.746 -3.369 2.415 1.00 0.00 C ATOM 117 CD1 PHE A 6 15.101 -3.192 2.104 1.00 0.00 C ATOM 118 CD2 PHE A 6 13.322 -4.548 3.039 1.00 0.00 C ATOM 119 CE1 PHE A 6 16.027 -4.192 2.416 1.00 0.00 C ATOM 120 CE2 PHE A 6 14.249 -5.548 3.352 1.00 0.00 C ATOM 121 CZ PHE A 6 15.601 -5.371 3.040 1.00 0.00 C ATOM 0 H PHE A 6 11.456 -0.279 1.709 1.00 0.00 H new ATOM 0 HA PHE A 6 14.370 -0.860 2.071 1.00 0.00 H new ATOM 0 HB2 PHE A 6 12.153 -2.046 2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.032 -2.667 1.335 1.00 0.00 H new ATOM 0 HD1 PHE A 6 15.430 -2.283 1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.278 -4.686 3.279 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.071 -4.055 2.176 1.00 0.00 H new ATOM 0 HE2 PHE A 6 13.921 -6.457 3.835 1.00 0.00 H new ATOM 0 HZ PHE A 6 16.316 -6.144 3.280 1.00 0.00 H new ATOM 131 N LYS A 7 12.832 -1.629 -0.718 1.00 0.00 N ATOM 132 CA LYS A 7 13.096 -1.763 -2.170 1.00 0.00 C ATOM 133 C LYS A 7 13.735 -0.479 -2.699 1.00 0.00 C ATOM 134 O LYS A 7 14.486 -0.495 -3.654 1.00 0.00 O ATOM 135 CB LYS A 7 11.730 -1.980 -2.797 1.00 0.00 C ATOM 136 CG LYS A 7 11.893 -2.588 -4.193 1.00 0.00 C ATOM 137 CD LYS A 7 10.869 -3.708 -4.384 1.00 0.00 C ATOM 138 CE LYS A 7 11.378 -4.693 -5.439 1.00 0.00 C ATOM 139 NZ LYS A 7 12.197 -5.683 -4.684 1.00 0.00 N ATOM 0 H LYS A 7 11.896 -1.902 -0.419 1.00 0.00 H new ATOM 0 HA LYS A 7 13.780 -2.580 -2.399 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.132 -2.641 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.195 -1.033 -2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.754 -1.820 -4.954 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.903 -2.979 -4.315 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.700 -4.226 -3.440 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.911 -3.290 -4.694 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.551 -5.179 -5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.974 -4.185 -6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.580 -6.391 -5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.981 -5.193 -4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.602 -6.156 -3.974 1.00 0.00 H new ATOM 153 N ALA A 8 13.443 0.637 -2.083 1.00 0.00 N ATOM 154 CA ALA A 8 14.029 1.915 -2.545 1.00 0.00 C ATOM 155 C ALA A 8 15.520 1.949 -2.244 1.00 0.00 C ATOM 156 O ALA A 8 16.305 1.478 -3.026 1.00 0.00 O ATOM 157 CB ALA A 8 13.290 3.006 -1.771 1.00 0.00 C ATOM 0 H ALA A 8 12.821 0.711 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 8 13.923 2.050 -3.621 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.674 3.983 -2.064 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.225 2.953 -1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.444 2.861 -0.702 1.00 0.00 H new ATOM 163 N LYS A 9 15.913 2.508 -1.127 1.00 0.00 N ATOM 164 CA LYS A 9 17.356 2.593 -0.784 1.00 0.00 C ATOM 165 C LYS A 9 18.122 1.382 -1.326 1.00 0.00 C ATOM 166 O LYS A 9 19.169 1.529 -1.921 1.00 0.00 O ATOM 167 CB LYS A 9 17.378 2.604 0.746 1.00 0.00 C ATOM 168 CG LYS A 9 17.678 4.018 1.248 1.00 0.00 C ATOM 169 CD LYS A 9 16.489 4.527 2.066 1.00 0.00 C ATOM 170 CE LYS A 9 16.563 6.051 2.191 1.00 0.00 C ATOM 171 NZ LYS A 9 15.205 6.462 2.644 1.00 0.00 N ATOM 0 H LYS A 9 15.284 2.912 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 9 17.834 3.471 -1.218 1.00 0.00 H new ATOM 0 HB2 LYS A 9 16.418 2.266 1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 9 18.134 1.909 1.113 1.00 0.00 H new ATOM 0 HG2 LYS A 9 18.580 4.015 1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 9 17.866 4.683 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.554 4.237 1.586 1.00 0.00 H new ATOM 0 HD3 LYS A 9 16.494 4.071 3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.327 6.352 2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.819 6.514 1.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.174 7.496 2.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.500 6.167 1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.992 6.011 3.556 1.00 0.00 H new ATOM 185 N LYS A 10 17.605 0.199 -1.143 1.00 0.00 N ATOM 186 CA LYS A 10 18.306 -1.015 -1.660 1.00 0.00 C ATOM 187 C LYS A 10 18.986 -0.719 -3.004 1.00 0.00 C ATOM 188 O LYS A 10 20.181 -0.893 -3.156 1.00 0.00 O ATOM 189 CB LYS A 10 17.200 -2.055 -1.839 1.00 0.00 C ATOM 190 CG LYS A 10 17.820 -3.451 -1.925 1.00 0.00 C ATOM 191 CD LYS A 10 17.579 -4.196 -0.612 1.00 0.00 C ATOM 192 CE LYS A 10 18.348 -5.518 -0.628 1.00 0.00 C ATOM 193 NZ LYS A 10 17.400 -6.520 -0.068 1.00 0.00 N ATOM 0 H LYS A 10 16.726 0.018 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 10 19.090 -1.355 -0.984 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.502 -2.007 -1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.630 -1.843 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.382 -4.005 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.889 -3.374 -2.121 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.903 -3.585 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.514 -4.384 -0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.653 -5.785 -1.640 1.00 0.00 H new ATOM 0 HE3 LYS A 10 19.256 -5.454 -0.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.931 -7.342 0.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.865 -6.092 0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 16.740 -6.827 -0.811 1.00 0.00 H new ATOM 207 N LEU A 11 18.239 -0.280 -3.981 1.00 0.00 N ATOM 208 CA LEU A 11 18.837 0.019 -5.309 1.00 0.00 C ATOM 209 C LEU A 11 19.103 1.526 -5.459 1.00 0.00 C ATOM 210 O LEU A 11 19.827 1.957 -6.335 1.00 0.00 O ATOM 211 CB LEU A 11 17.792 -0.437 -6.336 1.00 0.00 C ATOM 212 CG LEU A 11 17.049 -1.675 -5.823 1.00 0.00 C ATOM 213 CD1 LEU A 11 16.254 -2.300 -6.964 1.00 0.00 C ATOM 214 CD2 LEU A 11 18.054 -2.696 -5.286 1.00 0.00 C ATOM 0 H LEU A 11 17.235 -0.116 -3.913 1.00 0.00 H new ATOM 0 HA LEU A 11 19.793 -0.487 -5.442 1.00 0.00 H new ATOM 0 HB2 LEU A 11 17.083 0.369 -6.526 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.279 -0.663 -7.285 1.00 0.00 H new ATOM 0 HG LEU A 11 16.371 -1.380 -5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.725 -3.181 -6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.534 -1.576 -7.345 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.934 -2.591 -7.765 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.521 -3.575 -4.922 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.736 -2.990 -6.084 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.622 -2.252 -4.468 1.00 0.00 H new ATOM 226 N ILE A 12 18.501 2.326 -4.622 1.00 0.00 N ATOM 227 CA ILE A 12 18.676 3.796 -4.707 1.00 0.00 C ATOM 228 C ILE A 12 19.000 4.381 -3.340 1.00 0.00 C ATOM 229 O ILE A 12 18.445 5.384 -2.932 1.00 0.00 O ATOM 230 CB ILE A 12 17.330 4.297 -5.192 1.00 0.00 C ATOM 231 CG1 ILE A 12 16.288 4.121 -4.086 1.00 0.00 C ATOM 232 CG2 ILE A 12 16.903 3.484 -6.413 1.00 0.00 C ATOM 233 CD1 ILE A 12 15.238 5.206 -4.247 1.00 0.00 C ATOM 0 H ILE A 12 17.885 2.013 -3.871 1.00 0.00 H new ATOM 0 HA ILE A 12 19.497 4.082 -5.365 1.00 0.00 H new ATOM 0 HB ILE A 12 17.408 5.352 -5.455 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.828 3.135 -4.150 1.00 0.00 H new ATOM 0 HG13 ILE A 12 16.759 4.190 -3.105 1.00 0.00 H new ATOM 0 HG21 ILE A 12 15.935 3.840 -6.767 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.644 3.600 -7.204 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.825 2.432 -6.140 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.483 5.100 -3.468 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.711 6.185 -4.164 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.766 5.113 -5.225 1.00 0.00 H new ATOM 245 N GLU A 13 19.867 3.757 -2.618 1.00 0.00 N ATOM 246 CA GLU A 13 20.189 4.270 -1.267 1.00 0.00 C ATOM 247 C GLU A 13 20.626 5.736 -1.322 1.00 0.00 C ATOM 248 O GLU A 13 19.824 6.587 -0.972 1.00 0.00 O ATOM 249 CB GLU A 13 21.304 3.385 -0.759 1.00 0.00 C ATOM 250 CG GLU A 13 20.637 2.252 -0.005 1.00 0.00 C ATOM 251 CD GLU A 13 21.284 2.078 1.371 1.00 0.00 C ATOM 252 OE1 GLU A 13 21.859 3.037 1.859 1.00 0.00 O ATOM 253 OE2 GLU A 13 21.193 0.989 1.912 1.00 0.00 O ATOM 254 OXT GLU A 13 21.755 5.982 -1.714 1.00 0.00 O ATOM 0 H GLU A 13 20.369 2.915 -2.900 1.00 0.00 H new ATOM 0 HA GLU A 13 19.321 4.242 -0.608 1.00 0.00 H new ATOM 0 HB2 GLU A 13 21.904 3.003 -1.585 1.00 0.00 H new ATOM 0 HB3 GLU A 13 21.977 3.943 -0.108 1.00 0.00 H new ATOM 0 HG2 GLU A 13 19.573 2.459 0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 13 20.723 1.327 -0.575 1.00 0.00 H new