USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 80 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 11 SER OG : rot 93:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 48 N PRO A 4 -0.160 9.414 -6.880 1.00 0.00 N ATOM 49 CA PRO A 4 0.965 8.716 -6.248 1.00 0.00 C ATOM 50 C PRO A 4 0.671 8.275 -4.815 1.00 0.00 C ATOM 51 O PRO A 4 1.494 7.612 -4.184 1.00 0.00 O ATOM 52 CB PRO A 4 2.085 9.752 -6.267 1.00 0.00 C ATOM 53 CG PRO A 4 1.378 11.056 -6.279 1.00 0.00 C ATOM 54 CD PRO A 4 0.135 10.842 -7.094 1.00 0.00 C ATOM 0 HA PRO A 4 1.205 7.793 -6.775 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.730 9.657 -5.393 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.720 9.636 -7.145 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.131 11.376 -5.267 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.003 11.835 -6.716 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.683 11.478 -6.757 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.300 11.067 -8.148 1.00 0.00 H new ATOM 62 N VAL A 5 -0.510 8.623 -4.309 1.00 0.00 N ATOM 63 CA VAL A 5 -0.903 8.237 -2.960 1.00 0.00 C ATOM 64 C VAL A 5 -1.498 6.842 -2.988 1.00 0.00 C ATOM 65 O VAL A 5 -1.311 6.042 -2.071 1.00 0.00 O ATOM 66 CB VAL A 5 -1.931 9.218 -2.363 1.00 0.00 C ATOM 67 CG1 VAL A 5 -2.240 8.858 -0.917 1.00 0.00 C ATOM 68 CG2 VAL A 5 -1.424 10.648 -2.465 1.00 0.00 C ATOM 0 H VAL A 5 -1.208 9.170 -4.813 1.00 0.00 H new ATOM 0 HA VAL A 5 -0.012 8.258 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.854 9.140 -2.937 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.968 9.563 -0.514 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.649 7.849 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.325 8.905 -0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.162 11.327 -2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.486 10.741 -1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.259 10.902 -3.512 1.00 0.00 H new ATOM 78 N LEU A 6 -2.207 6.567 -4.071 1.00 0.00 N ATOM 79 CA LEU A 6 -2.842 5.283 -4.283 1.00 0.00 C ATOM 80 C LEU A 6 -1.793 4.179 -4.374 1.00 0.00 C ATOM 81 O LEU A 6 -1.895 3.152 -3.702 1.00 0.00 O ATOM 82 CB LEU A 6 -3.663 5.357 -5.569 1.00 0.00 C ATOM 83 CG LEU A 6 -4.170 4.020 -6.116 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.605 3.774 -5.676 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.063 3.994 -7.633 1.00 0.00 C ATOM 0 H LEU A 6 -2.357 7.233 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.496 5.048 -3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.522 6.004 -5.392 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.056 5.835 -6.338 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.547 3.222 -5.713 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.949 2.819 -6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.653 3.752 -4.587 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.243 4.574 -6.051 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.427 3.037 -8.007 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.663 4.800 -8.054 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.022 4.126 -7.927 1.00 0.00 H new ATOM 97 N GLY A 7 -0.779 4.407 -5.202 1.00 0.00 N ATOM 98 CA GLY A 7 0.285 3.433 -5.361 1.00 0.00 C ATOM 99 C GLY A 7 1.159 3.336 -4.126 1.00 0.00 C ATOM 100 O GLY A 7 1.815 2.323 -3.899 1.00 0.00 O ATOM 0 H GLY A 7 -0.675 5.250 -5.767 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.148 2.456 -5.576 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.900 3.705 -6.219 1.00 0.00 H new ATOM 104 N LEU A 8 1.153 4.396 -3.323 1.00 0.00 N ATOM 105 CA LEU A 8 1.927 4.454 -2.097 1.00 0.00 C ATOM 106 C LEU A 8 1.249 3.625 -1.017 1.00 0.00 C ATOM 107 O LEU A 8 1.895 2.961 -0.207 1.00 0.00 O ATOM 108 CB LEU A 8 2.019 5.917 -1.658 1.00 0.00 C ATOM 109 CG LEU A 8 1.674 6.185 -0.202 1.00 0.00 C ATOM 110 CD1 LEU A 8 2.690 5.536 0.728 1.00 0.00 C ATOM 111 CD2 LEU A 8 1.576 7.681 0.060 1.00 0.00 C ATOM 0 H LEU A 8 0.609 5.238 -3.509 1.00 0.00 H new ATOM 0 HA LEU A 8 2.926 4.051 -2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.033 6.271 -1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.354 6.509 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 8 0.701 5.739 0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.420 5.743 1.763 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.698 4.459 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.681 5.941 0.524 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.328 7.851 1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.531 8.154 -0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.798 8.111 -0.571 1.00 0.00 H new ATOM 123 N VAL A 9 -0.069 3.687 -1.036 1.00 0.00 N ATOM 124 CA VAL A 9 -0.907 2.981 -0.092 1.00 0.00 C ATOM 125 C VAL A 9 -0.979 1.518 -0.484 1.00 0.00 C ATOM 126 O VAL A 9 -0.745 0.626 0.330 1.00 0.00 O ATOM 127 CB VAL A 9 -2.303 3.642 -0.056 1.00 0.00 C ATOM 128 CG1 VAL A 9 -3.360 2.814 -0.782 1.00 0.00 C ATOM 129 CG2 VAL A 9 -2.727 3.916 1.379 1.00 0.00 C ATOM 0 H VAL A 9 -0.592 4.237 -1.717 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.487 3.036 0.912 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.222 4.589 -0.589 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.322 3.323 -0.727 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.073 2.693 -1.827 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.441 1.834 -0.312 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.713 4.382 1.385 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.766 2.978 1.932 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.007 4.585 1.850 1.00 0.00 H new ATOM 139 N GLY A 10 -1.247 1.290 -1.761 1.00 0.00 N ATOM 140 CA GLY A 10 -1.284 -0.056 -2.275 1.00 0.00 C ATOM 141 C GLY A 10 0.098 -0.660 -2.230 1.00 0.00 C ATOM 142 O GLY A 10 0.256 -1.881 -2.224 1.00 0.00 O ATOM 0 H GLY A 10 -1.440 2.018 -2.449 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.974 -0.661 -1.687 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.656 -0.053 -3.299 1.00 0.00 H new ATOM 146 N SER A 11 1.110 0.213 -2.170 1.00 0.00 N ATOM 147 CA SER A 11 2.492 -0.242 -2.094 1.00 0.00 C ATOM 148 C SER A 11 2.739 -0.872 -0.733 1.00 0.00 C ATOM 149 O SER A 11 3.314 -1.956 -0.626 1.00 0.00 O ATOM 150 CB SER A 11 3.462 0.921 -2.315 1.00 0.00 C ATOM 151 OG SER A 11 3.883 0.986 -3.667 1.00 0.00 O ATOM 0 H SER A 11 0.995 1.226 -2.173 1.00 0.00 H new ATOM 0 HA SER A 11 2.663 -0.980 -2.878 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.980 1.858 -2.036 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.330 0.803 -1.666 1.00 0.00 H new ATOM 0 HG SER A 11 3.300 1.599 -4.162 1.00 0.00 H new ATOM 157 N ALA A 12 2.276 -0.186 0.306 1.00 0.00 N ATOM 158 CA ALA A 12 2.417 -0.667 1.669 1.00 0.00 C ATOM 159 C ALA A 12 1.323 -1.676 1.998 1.00 0.00 C ATOM 160 O ALA A 12 1.500 -2.540 2.856 1.00 0.00 O ATOM 161 CB ALA A 12 2.378 0.498 2.648 1.00 0.00 C ATOM 0 H ALA A 12 1.797 0.711 0.226 1.00 0.00 H new ATOM 0 HA ALA A 12 3.382 -1.166 1.760 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.485 0.122 3.665 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.194 1.186 2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.427 1.022 2.553 1.00 0.00 H new ATOM 167 N LEU A 13 0.187 -1.562 1.307 1.00 0.00 N ATOM 168 CA LEU A 13 -0.932 -2.473 1.529 1.00 0.00 C ATOM 169 C LEU A 13 -0.498 -3.914 1.316 1.00 0.00 C ATOM 170 O LEU A 13 -0.692 -4.770 2.179 1.00 0.00 O ATOM 171 CB LEU A 13 -2.056 -2.148 0.561 1.00 0.00 C ATOM 172 CG LEU A 13 -3.412 -2.767 0.903 1.00 0.00 C ATOM 173 CD1 LEU A 13 -4.076 -2.003 2.039 1.00 0.00 C ATOM 174 CD2 LEU A 13 -4.311 -2.789 -0.324 1.00 0.00 C ATOM 0 H LEU A 13 0.020 -0.852 0.594 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.276 -2.351 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.171 -1.065 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.764 -2.481 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.250 -3.794 1.229 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.040 -2.458 2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.438 -2.038 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.226 -0.965 1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.272 -3.233 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.466 -1.770 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.840 -3.380 -1.110 1.00 0.00 H new ATOM 186 N GLY A 14 0.119 -4.163 0.168 1.00 0.00 N ATOM 187 CA GLY A 14 0.606 -5.491 -0.133 1.00 0.00 C ATOM 188 C GLY A 14 1.722 -5.876 0.809 1.00 0.00 C ATOM 189 O GLY A 14 2.025 -7.056 0.991 1.00 0.00 O ATOM 0 H GLY A 14 0.290 -3.468 -0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.209 -6.210 -0.052 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.963 -5.528 -1.162 1.00 0.00 H new ATOM 193 N GLY A 15 2.331 -4.860 1.412 1.00 0.00 N ATOM 194 CA GLY A 15 3.418 -5.087 2.346 1.00 0.00 C ATOM 195 C GLY A 15 2.942 -5.718 3.637 1.00 0.00 C ATOM 196 O GLY A 15 3.671 -6.483 4.268 1.00 0.00 O ATOM 0 H GLY A 15 2.089 -3.879 1.269 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.164 -5.732 1.882 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.909 -4.139 2.567 1.00 0.00 H new