USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 101.830 111.449 71.207 1.00 0.00 N ATOM 32 CA GLY A 3 102.562 112.663 70.812 1.00 0.00 C ATOM 33 C GLY A 3 103.780 112.354 69.944 1.00 0.00 C ATOM 34 O GLY A 3 103.790 112.653 68.753 1.00 0.00 O ATOM 0 HA2 GLY A 3 101.891 113.327 70.268 1.00 0.00 H new ATOM 0 HA3 GLY A 3 102.883 113.197 71.706 1.00 0.00 H new ATOM 38 N PHE A 4 104.790 111.687 70.513 1.00 0.00 N ATOM 39 CA PHE A 4 105.986 111.233 69.786 1.00 0.00 C ATOM 40 C PHE A 4 105.689 110.113 68.762 1.00 0.00 C ATOM 41 O PHE A 4 106.566 109.691 68.009 1.00 0.00 O ATOM 42 CB PHE A 4 107.061 110.831 70.810 1.00 0.00 C ATOM 43 CG PHE A 4 108.452 110.688 70.220 1.00 0.00 C ATOM 44 CD1 PHE A 4 109.115 111.818 69.704 1.00 0.00 C ATOM 45 CD2 PHE A 4 109.082 109.429 70.172 1.00 0.00 C ATOM 46 CE1 PHE A 4 110.393 111.690 69.133 1.00 0.00 C ATOM 47 CE2 PHE A 4 110.362 109.303 69.602 1.00 0.00 C ATOM 48 CZ PHE A 4 111.017 110.432 69.079 1.00 0.00 C ATOM 0 H PHE A 4 104.802 111.443 71.503 1.00 0.00 H new ATOM 0 HA PHE A 4 106.359 112.058 69.179 1.00 0.00 H new ATOM 0 HB2 PHE A 4 107.089 111.577 71.604 1.00 0.00 H new ATOM 0 HB3 PHE A 4 106.774 109.886 71.271 1.00 0.00 H new ATOM 0 HD1 PHE A 4 108.640 112.787 69.747 1.00 0.00 H new ATOM 0 HD2 PHE A 4 108.582 108.560 70.573 1.00 0.00 H new ATOM 0 HE1 PHE A 4 110.896 112.559 68.735 1.00 0.00 H new ATOM 0 HE2 PHE A 4 110.843 108.337 69.566 1.00 0.00 H new ATOM 0 HZ PHE A 4 111.997 110.333 68.637 1.00 0.00 H new ATOM 58 N LEU A 5 104.433 109.653 68.696 1.00 0.00 N ATOM 59 CA LEU A 5 103.928 108.732 67.676 1.00 0.00 C ATOM 60 C LEU A 5 103.675 109.440 66.329 1.00 0.00 C ATOM 61 O LEU A 5 103.554 108.767 65.310 1.00 0.00 O ATOM 62 CB LEU A 5 102.666 108.022 68.205 1.00 0.00 C ATOM 63 CG LEU A 5 102.782 107.457 69.639 1.00 0.00 C ATOM 64 CD1 LEU A 5 101.495 106.729 70.024 1.00 0.00 C ATOM 65 CD2 LEU A 5 103.970 106.504 69.828 1.00 0.00 C ATOM 0 H LEU A 5 103.720 109.922 69.374 1.00 0.00 H new ATOM 0 HA LEU A 5 104.692 107.980 67.476 1.00 0.00 H new ATOM 0 HB2 LEU A 5 101.833 108.725 68.175 1.00 0.00 H new ATOM 0 HB3 LEU A 5 102.418 107.204 67.528 1.00 0.00 H new ATOM 0 HG LEU A 5 102.950 108.316 70.288 1.00 0.00 H new ATOM 0 HD11 LEU A 5 101.589 106.335 71.036 1.00 0.00 H new ATOM 0 HD12 LEU A 5 100.657 107.425 69.981 1.00 0.00 H new ATOM 0 HD13 LEU A 5 101.320 105.907 69.330 1.00 0.00 H new ATOM 0 HD21 LEU A 5 103.989 106.146 70.857 1.00 0.00 H new ATOM 0 HD22 LEU A 5 103.867 105.656 69.151 1.00 0.00 H new ATOM 0 HD23 LEU A 5 104.898 107.032 69.610 1.00 0.00 H new ATOM 77 N ARG A 6 103.715 110.784 66.278 1.00 0.00 N ATOM 78 CA ARG A 6 103.707 111.595 65.042 1.00 0.00 C ATOM 79 C ARG A 6 105.015 111.503 64.217 1.00 0.00 C ATOM 80 O ARG A 6 105.390 112.427 63.490 1.00 0.00 O ATOM 81 CB ARG A 6 103.345 113.058 65.376 1.00 0.00 C ATOM 82 CG ARG A 6 101.939 113.286 65.954 1.00 0.00 C ATOM 83 CD ARG A 6 100.821 112.647 65.118 1.00 0.00 C ATOM 84 NE ARG A 6 100.483 111.310 65.627 1.00 0.00 N ATOM 85 CZ ARG A 6 100.068 110.265 64.929 1.00 0.00 C ATOM 86 NH1 ARG A 6 100.162 110.190 63.620 1.00 0.00 N1+ ATOM 87 NH2 ARG A 6 99.527 109.267 65.587 1.00 0.00 N ATOM 0 H ARG A 6 103.755 111.356 67.122 1.00 0.00 H new ATOM 0 HA ARG A 6 102.940 111.171 64.394 1.00 0.00 H new ATOM 0 HB2 ARG A 6 104.076 113.439 66.089 1.00 0.00 H new ATOM 0 HB3 ARG A 6 103.445 113.653 64.468 1.00 0.00 H new ATOM 0 HG2 ARG A 6 101.901 112.882 66.966 1.00 0.00 H new ATOM 0 HG3 ARG A 6 101.756 114.358 66.032 1.00 0.00 H new ATOM 0 HD2 ARG A 6 99.936 113.283 65.140 1.00 0.00 H new ATOM 0 HD3 ARG A 6 101.136 112.575 64.077 1.00 0.00 H new ATOM 0 HE ARG A 6 100.579 111.172 66.633 1.00 0.00 H new ATOM 0 HH11 ARG A 6 100.571 110.962 63.093 1.00 0.00 H new ATOM 0 HH12 ARG A 6 99.826 109.360 63.131 1.00 0.00 H new ATOM 0 HH21 ARG A 6 99.438 109.314 66.602 1.00 0.00 H new ATOM 0 HH22 ARG A 6 99.195 108.444 65.083 1.00 0.00 H new ATOM 101 N ARG A 7 105.736 110.388 64.338 1.00 0.00 N ATOM 102 CA ARG A 7 107.049 110.075 63.757 1.00 0.00 C ATOM 103 C ARG A 7 106.986 109.714 62.257 1.00 0.00 C ATOM 104 O ARG A 7 107.580 108.723 61.843 1.00 0.00 O ATOM 105 CB ARG A 7 107.703 108.955 64.601 1.00 0.00 C ATOM 106 CG ARG A 7 106.784 107.727 64.741 1.00 0.00 C ATOM 107 CD ARG A 7 107.511 106.482 65.241 1.00 0.00 C ATOM 108 NE ARG A 7 106.548 105.390 65.441 1.00 0.00 N ATOM 109 CZ ARG A 7 106.035 104.599 64.511 1.00 0.00 C ATOM 110 NH1 ARG A 7 106.463 104.587 63.267 1.00 0.00 N1+ ATOM 111 NH2 ARG A 7 105.045 103.798 64.820 1.00 0.00 N ATOM 0 H ARG A 7 105.387 109.608 64.895 1.00 0.00 H new ATOM 0 HA ARG A 7 107.666 110.973 63.794 1.00 0.00 H new ATOM 0 HB2 ARG A 7 108.643 108.654 64.138 1.00 0.00 H new ATOM 0 HB3 ARG A 7 107.945 109.341 65.591 1.00 0.00 H new ATOM 0 HG2 ARG A 7 105.972 107.966 65.428 1.00 0.00 H new ATOM 0 HG3 ARG A 7 106.329 107.510 63.774 1.00 0.00 H new ATOM 0 HD2 ARG A 7 108.272 106.181 64.521 1.00 0.00 H new ATOM 0 HD3 ARG A 7 108.026 106.701 66.177 1.00 0.00 H new ATOM 0 HE ARG A 7 106.242 105.223 66.400 1.00 0.00 H new ATOM 0 HH11 ARG A 7 107.223 105.206 62.983 1.00 0.00 H new ATOM 0 HH12 ARG A 7 106.035 103.959 62.587 1.00 0.00 H new ATOM 0 HH21 ARG A 7 104.675 103.787 65.771 1.00 0.00 H new ATOM 0 HH22 ARG A 7 104.644 103.185 64.110 1.00 0.00 H new ATOM 125 N ILE A 8 106.238 110.478 61.456 1.00 0.00 N ATOM 126 CA ILE A 8 105.973 110.271 60.013 1.00 0.00 C ATOM 127 C ILE A 8 105.476 108.855 59.654 1.00 0.00 C ATOM 128 O ILE A 8 106.226 107.990 59.203 1.00 0.00 O ATOM 129 CB ILE A 8 107.105 110.808 59.093 1.00 0.00 C ATOM 130 CG1 ILE A 8 108.516 110.223 59.353 1.00 0.00 C ATOM 131 CG2 ILE A 8 107.122 112.347 59.189 1.00 0.00 C ATOM 132 CD1 ILE A 8 109.548 110.593 58.281 1.00 0.00 C ATOM 0 H ILE A 8 105.768 111.311 61.811 1.00 0.00 H new ATOM 0 HA ILE A 8 105.114 110.906 59.794 1.00 0.00 H new ATOM 0 HB ILE A 8 106.868 110.470 58.084 1.00 0.00 H new ATOM 0 HG12 ILE A 8 108.871 110.574 60.322 1.00 0.00 H new ATOM 0 HG13 ILE A 8 108.443 109.137 59.414 1.00 0.00 H new ATOM 0 HG21 ILE A 8 107.911 112.743 58.549 1.00 0.00 H new ATOM 0 HG22 ILE A 8 106.159 112.742 58.865 1.00 0.00 H new ATOM 0 HG23 ILE A 8 107.308 112.645 60.221 1.00 0.00 H new ATOM 0 HD11 ILE A 8 110.510 110.147 58.533 1.00 0.00 H new ATOM 0 HD12 ILE A 8 109.217 110.218 57.312 1.00 0.00 H new ATOM 0 HD13 ILE A 8 109.652 111.677 58.235 1.00 0.00 H new ATOM 144 N ARG A 9 104.166 108.650 59.836 1.00 0.00 N ATOM 145 CA ARG A 9 103.341 107.536 59.337 1.00 0.00 C ATOM 146 C ARG A 9 103.413 106.282 60.241 1.00 0.00 C ATOM 147 O ARG A 9 104.004 105.266 59.847 1.00 0.00 O ATOM 148 CB ARG A 9 103.598 107.206 57.847 1.00 0.00 C ATOM 149 CG ARG A 9 103.533 108.391 56.863 1.00 0.00 C ATOM 150 CD ARG A 9 102.322 109.316 57.039 1.00 0.00 C ATOM 151 NE ARG A 9 101.039 108.620 56.858 1.00 0.00 N ATOM 152 CZ ARG A 9 99.875 108.989 57.379 1.00 0.00 C ATOM 153 NH1 ARG A 9 99.747 110.083 58.097 1.00 0.00 N1+ ATOM 154 NH2 ARG A 9 98.807 108.253 57.178 1.00 0.00 N ATOM 0 H ARG A 9 103.608 109.309 60.379 1.00 0.00 H new ATOM 0 HA ARG A 9 102.312 107.892 59.390 1.00 0.00 H new ATOM 0 HB2 ARG A 9 104.583 106.746 57.764 1.00 0.00 H new ATOM 0 HB3 ARG A 9 102.869 106.459 57.532 1.00 0.00 H new ATOM 0 HG2 ARG A 9 104.442 108.983 56.971 1.00 0.00 H new ATOM 0 HG3 ARG A 9 103.527 107.999 55.846 1.00 0.00 H new ATOM 0 HD2 ARG A 9 102.352 109.760 58.034 1.00 0.00 H new ATOM 0 HD3 ARG A 9 102.390 110.135 56.323 1.00 0.00 H new ATOM 0 HE ARG A 9 101.044 107.779 56.281 1.00 0.00 H new ATOM 0 HH11 ARG A 9 100.557 110.678 58.269 1.00 0.00 H new ATOM 0 HH12 ARG A 9 98.837 110.337 58.482 1.00 0.00 H new ATOM 0 HH21 ARG A 9 98.873 107.400 56.623 1.00 0.00 H new ATOM 0 HH22 ARG A 9 97.911 108.534 57.577 1.00 0.00 H new ATOM 168 N PRO A 10 102.830 106.322 61.460 1.00 0.00 N ATOM 169 CA PRO A 10 102.865 105.224 62.432 1.00 0.00 C ATOM 170 C PRO A 10 102.000 104.001 62.068 1.00 0.00 C ATOM 171 O PRO A 10 101.868 103.091 62.883 1.00 0.00 O ATOM 172 CB PRO A 10 102.445 105.857 63.764 1.00 0.00 C ATOM 173 CG PRO A 10 101.492 106.959 63.320 1.00 0.00 C ATOM 174 CD PRO A 10 102.152 107.473 62.046 1.00 0.00 C ATOM 0 HA PRO A 10 103.866 104.795 62.467 1.00 0.00 H new ATOM 0 HB2 PRO A 10 101.955 105.136 64.419 1.00 0.00 H new ATOM 0 HB3 PRO A 10 103.299 106.256 64.311 1.00 0.00 H new ATOM 0 HG2 PRO A 10 100.489 106.576 63.131 1.00 0.00 H new ATOM 0 HG3 PRO A 10 101.398 107.742 64.073 1.00 0.00 H new ATOM 0 HD2 PRO A 10 101.411 107.882 61.359 1.00 0.00 H new ATOM 0 HD3 PRO A 10 102.859 108.273 62.267 1.00 0.00 H new ATOM 182 N LYS A 11 101.410 103.949 60.869 1.00 0.00 N ATOM 183 CA LYS A 11 100.785 102.756 60.282 1.00 0.00 C ATOM 184 C LYS A 11 101.066 102.641 58.763 1.00 0.00 C ATOM 185 O LYS A 11 100.233 102.184 57.983 1.00 0.00 O ATOM 186 CB LYS A 11 99.293 102.698 60.685 1.00 0.00 C ATOM 187 CG LYS A 11 98.492 101.456 60.239 1.00 0.00 C ATOM 188 CD LYS A 11 99.266 100.137 60.355 1.00 0.00 C ATOM 189 CE LYS A 11 98.422 98.987 59.819 1.00 0.00 C ATOM 190 NZ LYS A 11 99.176 97.718 59.832 1.00 0.00 N1+ ATOM 0 H LYS A 11 101.352 104.764 60.258 1.00 0.00 H new ATOM 0 HA LYS A 11 101.244 101.857 60.693 1.00 0.00 H new ATOM 0 HB2 LYS A 11 99.233 102.767 61.771 1.00 0.00 H new ATOM 0 HB3 LYS A 11 98.799 103.582 60.282 1.00 0.00 H new ATOM 0 HG2 LYS A 11 97.585 101.387 60.840 1.00 0.00 H new ATOM 0 HG3 LYS A 11 98.179 101.591 59.204 1.00 0.00 H new ATOM 0 HD2 LYS A 11 100.200 100.204 59.797 1.00 0.00 H new ATOM 0 HD3 LYS A 11 99.529 99.951 61.396 1.00 0.00 H new ATOM 0 HE2 LYS A 11 97.520 98.883 60.422 1.00 0.00 H new ATOM 0 HE3 LYS A 11 98.101 99.212 58.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 98.576 96.954 59.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 100.024 97.812 59.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 99.461 97.493 60.807 1.00 0.00 H new