USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 91 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 11.685 5.893 14.147 1.00 0.00 N ATOM 30 CA LEU A 3 12.472 5.564 12.959 1.00 0.00 C ATOM 31 C LEU A 3 11.570 5.410 11.734 1.00 0.00 C ATOM 32 O LEU A 3 11.962 5.747 10.616 1.00 0.00 O ATOM 33 CB LEU A 3 13.235 4.255 13.221 1.00 0.00 C ATOM 34 CG LEU A 3 14.050 3.838 11.990 1.00 0.00 C ATOM 35 CD1 LEU A 3 15.060 4.937 11.625 1.00 0.00 C ATOM 36 CD2 LEU A 3 14.790 2.535 12.314 1.00 0.00 C ATOM 0 HA LEU A 3 13.175 6.373 12.757 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.900 4.382 14.076 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.530 3.465 13.480 1.00 0.00 H new ATOM 0 HG LEU A 3 13.384 3.688 11.140 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.632 4.629 10.750 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.527 5.862 11.403 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.738 5.101 12.463 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.375 2.224 11.449 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.455 2.696 13.163 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.067 1.758 12.561 1.00 0.00 H new ATOM 48 N ASP A 4 10.374 4.889 11.960 1.00 0.00 N ATOM 49 CA ASP A 4 9.413 4.660 10.885 1.00 0.00 C ATOM 50 C ASP A 4 8.979 5.975 10.241 1.00 0.00 C ATOM 51 O ASP A 4 8.868 6.073 9.018 1.00 0.00 O ATOM 52 CB ASP A 4 8.198 3.928 11.467 1.00 0.00 C ATOM 53 CG ASP A 4 7.313 3.377 10.358 1.00 0.00 C ATOM 54 OD1 ASP A 4 6.181 3.821 10.257 1.00 0.00 O ATOM 55 OD2 ASP A 4 7.772 2.510 9.633 1.00 0.00 O ATOM 0 H ASP A 4 10.041 4.614 12.884 1.00 0.00 H new ATOM 0 HA ASP A 4 9.881 4.055 10.108 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.533 3.113 12.109 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.622 4.611 12.092 1.00 0.00 H new ATOM 60 N ALA A 5 8.727 6.970 11.081 1.00 0.00 N ATOM 61 CA ALA A 5 8.290 8.280 10.617 1.00 0.00 C ATOM 62 C ALA A 5 9.379 8.981 9.811 1.00 0.00 C ATOM 63 O ALA A 5 9.104 9.594 8.782 1.00 0.00 O ATOM 64 CB ALA A 5 7.912 9.128 11.834 1.00 0.00 C ATOM 0 H ALA A 5 8.819 6.894 12.094 1.00 0.00 H new ATOM 0 HA ALA A 5 7.429 8.152 9.960 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.582 10.113 11.503 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.105 8.640 12.381 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.779 9.236 12.486 1.00 0.00 H new ATOM 70 N ILE A 6 10.612 8.892 10.290 1.00 0.00 N ATOM 71 CA ILE A 6 11.745 9.527 9.630 1.00 0.00 C ATOM 72 C ILE A 6 11.954 8.956 8.227 1.00 0.00 C ATOM 73 O ILE A 6 12.195 9.697 7.274 1.00 0.00 O ATOM 74 CB ILE A 6 12.985 9.296 10.496 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.822 10.077 11.803 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.242 9.771 9.769 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.889 9.627 12.800 1.00 0.00 C ATOM 0 H ILE A 6 10.854 8.382 11.140 1.00 0.00 H new ATOM 0 HA ILE A 6 11.557 10.595 9.517 1.00 0.00 H new ATOM 0 HB ILE A 6 13.088 8.231 10.702 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.913 11.147 11.614 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.828 9.910 12.218 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.114 9.599 10.400 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.354 9.218 8.836 1.00 0.00 H new ATOM 0 HG23 ILE A 6 14.156 10.836 9.551 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.774 10.182 13.731 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.776 8.561 12.997 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.879 9.817 12.384 1.00 0.00 H new ATOM 89 N LYS A 7 11.863 7.638 8.119 1.00 0.00 N ATOM 90 CA LYS A 7 12.048 6.957 6.849 1.00 0.00 C ATOM 91 C LYS A 7 10.995 7.381 5.830 1.00 0.00 C ATOM 92 O LYS A 7 11.307 7.621 4.664 1.00 0.00 O ATOM 93 CB LYS A 7 11.958 5.456 7.114 1.00 0.00 C ATOM 94 CG LYS A 7 13.156 5.001 7.972 1.00 0.00 C ATOM 95 CD LYS A 7 14.364 4.756 7.075 1.00 0.00 C ATOM 96 CE LYS A 7 15.549 4.274 7.898 1.00 0.00 C ATOM 97 NZ LYS A 7 16.684 4.043 6.969 1.00 0.00 N ATOM 0 H LYS A 7 11.661 7.017 8.902 1.00 0.00 H new ATOM 0 HA LYS A 7 13.019 7.219 6.428 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.024 5.224 7.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.948 4.911 6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.392 5.761 8.717 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.903 4.090 8.515 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.116 4.015 6.315 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.627 5.675 6.551 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.817 5.015 8.652 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.297 3.356 8.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.511 3.712 7.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.417 3.324 6.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.921 4.931 6.482 1.00 0.00 H new ATOM 111 N ALA A 8 9.752 7.464 6.281 1.00 0.00 N ATOM 112 CA ALA A 8 8.646 7.846 5.416 1.00 0.00 C ATOM 113 C ALA A 8 8.807 9.279 4.905 1.00 0.00 C ATOM 114 O ALA A 8 8.545 9.562 3.736 1.00 0.00 O ATOM 115 CB ALA A 8 7.346 7.713 6.208 1.00 0.00 C ATOM 0 H ALA A 8 9.483 7.271 7.246 1.00 0.00 H new ATOM 0 HA ALA A 8 8.630 7.190 4.546 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.504 7.995 5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.224 6.681 6.536 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.382 8.368 7.078 1.00 0.00 H new ATOM 121 N ILE A 9 9.230 10.172 5.792 1.00 0.00 N ATOM 122 CA ILE A 9 9.416 11.576 5.444 1.00 0.00 C ATOM 123 C ILE A 9 10.493 11.739 4.371 1.00 0.00 C ATOM 124 O ILE A 9 10.321 12.493 3.415 1.00 0.00 O ATOM 125 CB ILE A 9 9.810 12.328 6.720 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.606 12.365 7.665 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.244 13.756 6.390 1.00 0.00 C ATOM 128 CD1 ILE A 9 9.072 12.745 9.072 1.00 0.00 C ATOM 0 H ILE A 9 9.452 9.947 6.762 1.00 0.00 H new ATOM 0 HA ILE A 9 8.491 11.981 5.034 1.00 0.00 H new ATOM 0 HB ILE A 9 10.646 11.813 7.194 1.00 0.00 H new ATOM 0 HG12 ILE A 9 7.871 13.086 7.307 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.115 11.392 7.684 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.520 14.274 7.309 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.101 13.729 5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.421 14.284 5.909 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.215 12.771 9.745 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.791 12.007 9.429 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.543 13.728 9.046 1.00 0.00 H new ATOM 140 N ALA A 10 11.597 11.023 4.545 1.00 0.00 N ATOM 141 CA ALA A 10 12.708 11.086 3.605 1.00 0.00 C ATOM 142 C ALA A 10 12.305 10.546 2.238 1.00 0.00 C ATOM 143 O ALA A 10 12.690 11.089 1.203 1.00 0.00 O ATOM 144 CB ALA A 10 13.875 10.273 4.168 1.00 0.00 C ATOM 0 H ALA A 10 11.746 10.390 5.331 1.00 0.00 H new ATOM 0 HA ALA A 10 13.004 12.127 3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.714 10.312 3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.179 10.690 5.128 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.564 9.237 4.304 1.00 0.00 H new ATOM 150 N LYS A 11 11.539 9.468 2.250 1.00 0.00 N ATOM 151 CA LYS A 11 11.092 8.831 1.020 1.00 0.00 C ATOM 152 C LYS A 11 10.264 9.793 0.172 1.00 0.00 C ATOM 153 O LYS A 11 10.466 9.903 -1.037 1.00 0.00 O ATOM 154 CB LYS A 11 10.255 7.600 1.398 1.00 0.00 C ATOM 155 CG LYS A 11 9.799 6.830 0.149 1.00 0.00 C ATOM 156 CD LYS A 11 11.013 6.227 -0.555 1.00 0.00 C ATOM 157 CE LYS A 11 10.577 5.117 -1.499 1.00 0.00 C ATOM 158 NZ LYS A 11 11.793 4.564 -2.146 1.00 0.00 N ATOM 0 H LYS A 11 11.212 9.013 3.102 1.00 0.00 H new ATOM 0 HA LYS A 11 11.957 8.536 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.841 6.942 2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.384 7.913 1.973 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.101 6.042 0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.268 7.499 -0.529 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.541 7.001 -1.112 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.712 5.833 0.183 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.048 4.337 -0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.888 5.503 -2.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.522 3.801 -2.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.277 5.317 -2.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.432 4.186 -1.418 1.00 0.00 H new ATOM 172 N ALA A 12 9.332 10.480 0.819 1.00 0.00 N ATOM 173 CA ALA A 12 8.460 11.423 0.135 1.00 0.00 C ATOM 174 C ALA A 12 9.261 12.594 -0.429 1.00 0.00 C ATOM 175 O ALA A 12 9.008 13.055 -1.542 1.00 0.00 O ATOM 176 CB ALA A 12 7.414 11.928 1.129 1.00 0.00 C ATOM 0 H ALA A 12 9.161 10.401 1.821 1.00 0.00 H new ATOM 0 HA ALA A 12 7.971 10.923 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.752 12.637 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.830 11.086 1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.913 12.422 1.963 1.00 0.00 H new ATOM 182 N ALA A 13 10.220 13.065 0.357 1.00 0.00 N ATOM 183 CA ALA A 13 11.060 14.184 -0.039 1.00 0.00 C ATOM 184 C ALA A 13 11.894 13.848 -1.272 1.00 0.00 C ATOM 185 O ALA A 13 12.091 14.695 -2.142 1.00 0.00 O ATOM 186 CB ALA A 13 11.981 14.546 1.124 1.00 0.00 C ATOM 0 H ALA A 13 10.435 12.685 1.279 1.00 0.00 H new ATOM 0 HA ALA A 13 10.419 15.028 -0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.616 15.385 0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.381 14.824 1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.605 13.688 1.375 1.00 0.00 H new ATOM 192 N GLY A 14 12.379 12.614 -1.342 1.00 0.00 N ATOM 193 CA GLY A 14 13.188 12.186 -2.476 1.00 0.00 C ATOM 194 C GLY A 14 14.443 13.046 -2.594 1.00 0.00 C ATOM 195 O GLY A 14 15.478 12.721 -2.014 1.00 0.00 O ATOM 0 H GLY A 14 12.228 11.897 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 14 13.468 11.139 -2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 14 12.604 12.257 -3.394 1.00 0.00 H new