USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 102 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 10 N ILE A 2 7.360 8.325 -10.363 1.00 0.00 N ATOM 11 CA ILE A 2 8.518 7.552 -9.926 1.00 0.00 C ATOM 12 C ILE A 2 9.354 8.337 -8.924 1.00 0.00 C ATOM 13 O ILE A 2 10.121 7.767 -8.149 1.00 0.00 O ATOM 14 CB ILE A 2 9.362 7.195 -11.144 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.485 6.439 -12.153 1.00 0.00 C ATOM 16 CG2 ILE A 2 10.576 6.349 -10.739 1.00 0.00 C ATOM 17 CD1 ILE A 2 7.913 5.150 -11.543 1.00 0.00 C ATOM 0 HA ILE A 2 8.172 6.644 -9.433 1.00 0.00 H new ATOM 0 HB ILE A 2 9.739 8.109 -11.603 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.668 7.082 -12.481 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.073 6.195 -13.038 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.163 6.107 -11.625 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.193 6.910 -10.038 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.236 5.428 -10.266 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.297 4.639 -12.283 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.731 4.497 -11.239 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.304 5.398 -10.674 1.00 0.00 H new ATOM 29 N LEU A 3 9.198 9.650 -8.956 1.00 0.00 N ATOM 30 CA LEU A 3 9.929 10.534 -8.058 1.00 0.00 C ATOM 31 C LEU A 3 9.573 10.232 -6.600 1.00 0.00 C ATOM 32 O LEU A 3 10.446 10.179 -5.733 1.00 0.00 O ATOM 33 CB LEU A 3 9.559 11.983 -8.398 1.00 0.00 C ATOM 34 CG LEU A 3 10.583 12.980 -7.802 1.00 0.00 C ATOM 35 CD1 LEU A 3 10.574 14.263 -8.633 1.00 0.00 C ATOM 36 CD2 LEU A 3 10.225 13.325 -6.344 1.00 0.00 C ATOM 0 H LEU A 3 8.568 10.131 -9.598 1.00 0.00 H new ATOM 0 HA LEU A 3 11.001 10.379 -8.184 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.517 12.105 -9.480 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.564 12.206 -8.013 1.00 0.00 H new ATOM 0 HG LEU A 3 11.571 12.519 -7.822 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.293 14.970 -8.219 1.00 0.00 H new ATOM 0 HD12 LEU A 3 10.845 14.031 -9.663 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.577 14.704 -8.611 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.958 14.027 -5.946 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.234 13.777 -6.310 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.230 12.416 -5.743 1.00 0.00 H new ATOM 48 N ASP A 4 8.283 10.042 -6.349 1.00 0.00 N ATOM 49 CA ASP A 4 7.797 9.753 -5.001 1.00 0.00 C ATOM 50 C ASP A 4 8.369 8.439 -4.480 1.00 0.00 C ATOM 51 O ASP A 4 8.751 8.332 -3.315 1.00 0.00 O ATOM 52 CB ASP A 4 6.269 9.678 -5.019 1.00 0.00 C ATOM 53 CG ASP A 4 5.683 11.071 -5.223 1.00 0.00 C ATOM 54 OD1 ASP A 4 6.426 12.030 -5.084 1.00 0.00 O ATOM 55 OD2 ASP A 4 4.505 11.159 -5.519 1.00 0.00 O ATOM 0 H ASP A 4 7.553 10.082 -7.060 1.00 0.00 H new ATOM 0 HA ASP A 4 8.124 10.553 -4.337 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.938 9.014 -5.818 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.906 9.255 -4.082 1.00 0.00 H new ATOM 60 N ALA A 5 8.410 7.440 -5.355 1.00 0.00 N ATOM 61 CA ALA A 5 8.925 6.125 -4.987 1.00 0.00 C ATOM 62 C ALA A 5 10.400 6.204 -4.599 1.00 0.00 C ATOM 63 O ALA A 5 10.834 5.598 -3.620 1.00 0.00 O ATOM 64 CB ALA A 5 8.768 5.171 -6.173 1.00 0.00 C ATOM 0 H ALA A 5 8.094 7.515 -6.322 1.00 0.00 H new ATOM 0 HA ALA A 5 8.359 5.760 -4.130 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.152 4.187 -5.902 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.714 5.089 -6.437 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.327 5.556 -7.026 1.00 0.00 H new ATOM 70 N ILE A 6 11.163 6.951 -5.384 1.00 0.00 N ATOM 71 CA ILE A 6 12.597 7.114 -5.145 1.00 0.00 C ATOM 72 C ILE A 6 12.853 7.810 -3.813 1.00 0.00 C ATOM 73 O ILE A 6 13.747 7.428 -3.056 1.00 0.00 O ATOM 74 CB ILE A 6 13.193 7.940 -6.287 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.137 7.112 -7.571 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.648 8.313 -5.979 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.412 8.011 -8.775 1.00 0.00 C ATOM 0 H ILE A 6 10.814 7.458 -6.197 1.00 0.00 H new ATOM 0 HA ILE A 6 13.067 6.131 -5.105 1.00 0.00 H new ATOM 0 HB ILE A 6 12.619 8.859 -6.405 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.872 6.308 -7.529 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.158 6.643 -7.671 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.055 8.900 -6.802 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.687 8.899 -5.061 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.238 7.405 -5.855 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.371 7.418 -9.689 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.660 8.799 -8.820 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.401 8.459 -8.677 1.00 0.00 H new ATOM 89 N LYS A 7 12.068 8.842 -3.551 1.00 0.00 N ATOM 90 CA LYS A 7 12.197 9.620 -2.326 1.00 0.00 C ATOM 91 C LYS A 7 11.961 8.735 -1.102 1.00 0.00 C ATOM 92 O LYS A 7 12.700 8.813 -0.119 1.00 0.00 O ATOM 93 CB LYS A 7 11.171 10.768 -2.376 1.00 0.00 C ATOM 94 CG LYS A 7 11.359 11.748 -1.191 1.00 0.00 C ATOM 95 CD LYS A 7 10.434 11.359 -0.033 1.00 0.00 C ATOM 96 CE LYS A 7 10.592 12.350 1.118 1.00 0.00 C ATOM 97 NZ LYS A 7 9.685 11.944 2.228 1.00 0.00 N ATOM 0 H LYS A 7 11.328 9.164 -4.175 1.00 0.00 H new ATOM 0 HA LYS A 7 13.205 10.028 -2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.274 11.309 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.162 10.357 -2.353 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.397 11.733 -0.858 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.142 12.766 -1.513 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.398 11.346 -0.373 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.670 10.351 0.309 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.626 12.367 1.462 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.351 13.359 0.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.784 12.612 3.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.701 11.949 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.936 10.987 2.550 1.00 0.00 H new ATOM 111 N ALA A 8 10.925 7.905 -1.168 1.00 0.00 N ATOM 112 CA ALA A 8 10.590 7.018 -0.054 1.00 0.00 C ATOM 113 C ALA A 8 11.715 6.021 0.212 1.00 0.00 C ATOM 114 O ALA A 8 12.064 5.743 1.361 1.00 0.00 O ATOM 115 CB ALA A 8 9.305 6.251 -0.384 1.00 0.00 C ATOM 0 H ALA A 8 10.305 7.826 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 8 10.448 7.627 0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.053 5.589 0.445 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.491 6.957 -0.545 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.456 5.660 -1.287 1.00 0.00 H new ATOM 121 N ILE A 9 12.270 5.492 -0.864 1.00 0.00 N ATOM 122 CA ILE A 9 13.357 4.519 -0.781 1.00 0.00 C ATOM 123 C ILE A 9 14.602 5.144 -0.152 1.00 0.00 C ATOM 124 O ILE A 9 15.268 4.526 0.679 1.00 0.00 O ATOM 125 CB ILE A 9 13.673 4.025 -2.196 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.497 3.185 -2.698 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.947 3.173 -2.195 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.612 2.986 -4.210 1.00 0.00 C ATOM 0 H ILE A 9 11.986 5.720 -1.817 1.00 0.00 H new ATOM 0 HA ILE A 9 13.050 3.685 -0.150 1.00 0.00 H new ATOM 0 HB ILE A 9 13.831 4.883 -2.850 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.487 2.218 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.556 3.679 -2.457 1.00 0.00 H new ATOM 0 HG21 ILE A 9 15.156 2.830 -3.208 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.784 3.770 -1.834 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.808 2.311 -1.542 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.772 2.387 -4.563 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.600 3.956 -4.707 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.546 2.473 -4.439 1.00 0.00 H new ATOM 140 N ALA A 10 14.908 6.365 -0.570 1.00 0.00 N ATOM 141 CA ALA A 10 16.080 7.073 -0.064 1.00 0.00 C ATOM 142 C ALA A 10 15.978 7.270 1.444 1.00 0.00 C ATOM 143 O ALA A 10 16.953 7.100 2.178 1.00 0.00 O ATOM 144 CB ALA A 10 16.185 8.439 -0.752 1.00 0.00 C ATOM 0 H ALA A 10 14.363 6.886 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 10 16.969 6.479 -0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.060 8.970 -0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.282 8.298 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.288 9.022 -0.542 1.00 0.00 H new ATOM 150 N LYS A 11 14.790 7.641 1.888 1.00 0.00 N ATOM 151 CA LYS A 11 14.538 7.875 3.303 1.00 0.00 C ATOM 152 C LYS A 11 14.733 6.607 4.122 1.00 0.00 C ATOM 153 O LYS A 11 15.302 6.635 5.212 1.00 0.00 O ATOM 154 CB LYS A 11 13.119 8.400 3.464 1.00 0.00 C ATOM 155 CG LYS A 11 13.103 9.912 3.178 1.00 0.00 C ATOM 156 CD LYS A 11 13.371 10.677 4.478 1.00 0.00 C ATOM 157 CE LYS A 11 13.404 12.178 4.211 1.00 0.00 C ATOM 158 NZ LYS A 11 13.644 12.889 5.496 1.00 0.00 N ATOM 0 H LYS A 11 13.979 7.788 1.287 1.00 0.00 H new ATOM 0 HA LYS A 11 15.253 8.609 3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.447 7.881 2.780 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.759 8.205 4.474 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.860 10.161 2.434 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.139 10.205 2.763 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.596 10.448 5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 14.320 10.356 4.908 1.00 0.00 H new ATOM 0 HE2 LYS A 11 14.191 12.417 3.495 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.462 12.504 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.669 13.915 5.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.878 12.667 6.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.553 12.583 5.898 1.00 0.00 H new ATOM 172 N ALA A 12 14.245 5.505 3.581 1.00 0.00 N ATOM 173 CA ALA A 12 14.348 4.215 4.249 1.00 0.00 C ATOM 174 C ALA A 12 15.807 3.786 4.361 1.00 0.00 C ATOM 175 O ALA A 12 16.231 3.224 5.370 1.00 0.00 O ATOM 176 CB ALA A 12 13.569 3.169 3.452 1.00 0.00 C ATOM 0 H ALA A 12 13.772 5.475 2.678 1.00 0.00 H new ATOM 0 HA ALA A 12 13.931 4.303 5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.644 2.202 3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.522 3.465 3.390 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.985 3.093 2.447 1.00 0.00 H new ATOM 182 N ALA A 13 16.563 4.051 3.303 1.00 0.00 N ATOM 183 CA ALA A 13 17.977 3.688 3.257 1.00 0.00 C ATOM 184 C ALA A 13 18.766 4.423 4.334 1.00 0.00 C ATOM 185 O ALA A 13 19.646 3.851 4.977 1.00 0.00 O ATOM 186 CB ALA A 13 18.552 4.031 1.880 1.00 0.00 C ATOM 0 H ALA A 13 16.221 4.517 2.463 1.00 0.00 H new ATOM 0 HA ALA A 13 18.061 2.616 3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.607 3.759 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.012 3.478 1.112 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.447 5.101 1.698 1.00 0.00 H new ATOM 192 N GLY A 14 18.445 5.694 4.523 1.00 0.00 N ATOM 193 CA GLY A 14 19.123 6.512 5.523 1.00 0.00 C ATOM 194 C GLY A 14 18.285 7.733 5.885 1.00 0.00 C ATOM 195 O GLY A 14 17.553 7.716 6.870 1.00 0.00 O ATOM 0 H GLY A 14 17.720 6.183 3.998 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.313 5.918 6.417 1.00 0.00 H new ATOM 0 HA3 GLY A 14 20.093 6.831 5.141 1.00 0.00 H new