USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=1 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+ -176:sc= 0 (180deg=-0.0116) USER MOD ----------------------------------------------------------------- ATOM 31 N GLY A 3 100.551 109.953 70.067 1.00 0.00 N ATOM 32 CA GLY A 3 101.486 110.970 70.560 1.00 0.00 C ATOM 33 C GLY A 3 102.771 110.956 69.744 1.00 0.00 C ATOM 34 O GLY A 3 102.802 111.478 68.631 1.00 0.00 O ATOM 0 HA2 GLY A 3 101.023 111.955 70.503 1.00 0.00 H new ATOM 0 HA3 GLY A 3 101.713 110.785 71.610 1.00 0.00 H new ATOM 38 N PHE A 4 103.831 110.332 70.270 1.00 0.00 N ATOM 39 CA PHE A 4 105.151 110.300 69.624 1.00 0.00 C ATOM 40 C PHE A 4 105.156 109.632 68.230 1.00 0.00 C ATOM 41 O PHE A 4 106.041 109.909 67.419 1.00 0.00 O ATOM 42 CB PHE A 4 106.186 109.681 70.576 1.00 0.00 C ATOM 43 CG PHE A 4 107.585 109.686 69.992 1.00 0.00 C ATOM 44 CD1 PHE A 4 108.161 110.894 69.552 1.00 0.00 C ATOM 45 CD2 PHE A 4 108.272 108.477 69.784 1.00 0.00 C ATOM 46 CE1 PHE A 4 109.393 110.891 68.877 1.00 0.00 C ATOM 47 CE2 PHE A 4 109.506 108.477 69.115 1.00 0.00 C ATOM 48 CZ PHE A 4 110.056 109.675 68.648 1.00 0.00 C ATOM 0 H PHE A 4 103.799 109.833 71.159 1.00 0.00 H new ATOM 0 HA PHE A 4 105.432 111.334 69.424 1.00 0.00 H new ATOM 0 HB2 PHE A 4 106.186 110.232 71.516 1.00 0.00 H new ATOM 0 HB3 PHE A 4 105.896 108.656 70.807 1.00 0.00 H new ATOM 0 HD1 PHE A 4 107.652 111.829 69.735 1.00 0.00 H new ATOM 0 HD2 PHE A 4 107.850 107.548 70.139 1.00 0.00 H new ATOM 0 HE1 PHE A 4 109.828 111.819 68.536 1.00 0.00 H new ATOM 0 HE2 PHE A 4 110.033 107.547 68.960 1.00 0.00 H new ATOM 0 HZ PHE A 4 110.993 109.665 68.110 1.00 0.00 H new ATOM 58 N LEU A 5 104.111 108.868 67.883 1.00 0.00 N ATOM 59 CA LEU A 5 103.826 108.410 66.513 1.00 0.00 C ATOM 60 C LEU A 5 103.762 109.558 65.476 1.00 0.00 C ATOM 61 O LEU A 5 103.874 109.300 64.278 1.00 0.00 O ATOM 62 CB LEU A 5 102.533 107.568 66.522 1.00 0.00 C ATOM 63 CG LEU A 5 102.583 106.284 67.379 1.00 0.00 C ATOM 64 CD1 LEU A 5 101.211 105.602 67.393 1.00 0.00 C ATOM 65 CD2 LEU A 5 103.621 105.272 66.871 1.00 0.00 C ATOM 0 H LEU A 5 103.423 108.543 68.562 1.00 0.00 H new ATOM 0 HA LEU A 5 104.663 107.792 66.188 1.00 0.00 H new ATOM 0 HB2 LEU A 5 101.716 108.193 66.882 1.00 0.00 H new ATOM 0 HB3 LEU A 5 102.294 107.290 65.496 1.00 0.00 H new ATOM 0 HG LEU A 5 102.872 106.596 68.383 1.00 0.00 H new ATOM 0 HD11 LEU A 5 101.260 104.698 68.001 1.00 0.00 H new ATOM 0 HD12 LEU A 5 100.471 106.282 67.814 1.00 0.00 H new ATOM 0 HD13 LEU A 5 100.925 105.339 66.375 1.00 0.00 H new ATOM 0 HD21 LEU A 5 103.612 104.390 67.511 1.00 0.00 H new ATOM 0 HD22 LEU A 5 103.376 104.982 65.849 1.00 0.00 H new ATOM 0 HD23 LEU A 5 104.612 105.726 66.892 1.00 0.00 H new ATOM 77 N ARG A 6 103.713 110.831 65.909 1.00 0.00 N ATOM 78 CA ARG A 6 104.033 112.023 65.099 1.00 0.00 C ATOM 79 C ARG A 6 105.369 111.945 64.339 1.00 0.00 C ATOM 80 O ARG A 6 105.589 112.725 63.413 1.00 0.00 O ATOM 81 CB ARG A 6 104.021 113.286 65.978 1.00 0.00 C ATOM 82 CG ARG A 6 105.181 113.356 66.986 1.00 0.00 C ATOM 83 CD ARG A 6 105.213 114.689 67.739 1.00 0.00 C ATOM 84 NE ARG A 6 106.185 114.638 68.844 1.00 0.00 N ATOM 85 CZ ARG A 6 107.499 114.813 68.781 1.00 0.00 C ATOM 86 NH1 ARG A 6 108.110 115.168 67.673 1.00 0.00 N ATOM 87 NH2 ARG A 6 108.232 114.608 69.851 1.00 0.00 N1+ ATOM 0 H ARG A 6 103.441 111.067 66.863 1.00 0.00 H new ATOM 0 HA ARG A 6 103.252 112.068 64.340 1.00 0.00 H new ATOM 0 HB2 ARG A 6 104.059 114.165 65.334 1.00 0.00 H new ATOM 0 HB3 ARG A 6 103.077 113.329 66.522 1.00 0.00 H new ATOM 0 HG2 ARG A 6 105.088 112.539 67.701 1.00 0.00 H new ATOM 0 HG3 ARG A 6 106.126 113.215 66.461 1.00 0.00 H new ATOM 0 HD2 ARG A 6 105.476 115.494 67.053 1.00 0.00 H new ATOM 0 HD3 ARG A 6 104.221 114.915 68.130 1.00 0.00 H new ATOM 0 HE ARG A 6 105.802 114.445 69.769 1.00 0.00 H new ATOM 0 HH11 ARG A 6 107.572 115.319 66.820 1.00 0.00 H new ATOM 0 HH12 ARG A 6 109.122 115.292 67.666 1.00 0.00 H new ATOM 0 HH21 ARG A 6 107.791 114.316 70.723 1.00 0.00 H new ATOM 0 HH22 ARG A 6 109.243 114.741 69.810 1.00 0.00 H new ATOM 101 N ARG A 7 106.262 111.014 64.705 1.00 0.00 N ATOM 102 CA ARG A 7 107.471 110.680 63.949 1.00 0.00 C ATOM 103 C ARG A 7 107.170 110.264 62.497 1.00 0.00 C ATOM 104 O ARG A 7 107.995 110.522 61.624 1.00 0.00 O ATOM 105 CB ARG A 7 108.244 109.598 64.723 1.00 0.00 C ATOM 106 CG ARG A 7 109.572 109.191 64.064 1.00 0.00 C ATOM 107 CD ARG A 7 110.512 110.365 63.740 1.00 0.00 C ATOM 108 NE ARG A 7 110.887 111.126 64.939 1.00 0.00 N ATOM 109 CZ ARG A 7 111.827 110.793 65.811 1.00 0.00 C ATOM 110 NH1 ARG A 7 112.526 109.685 65.704 1.00 0.00 N1+ ATOM 111 NH2 ARG A 7 112.087 111.586 66.823 1.00 0.00 N ATOM 0 H ARG A 7 106.158 110.461 65.556 1.00 0.00 H new ATOM 0 HA ARG A 7 108.091 111.572 63.858 1.00 0.00 H new ATOM 0 HB2 ARG A 7 108.446 109.960 65.731 1.00 0.00 H new ATOM 0 HB3 ARG A 7 107.613 108.715 64.822 1.00 0.00 H new ATOM 0 HG2 ARG A 7 110.093 108.497 64.724 1.00 0.00 H new ATOM 0 HG3 ARG A 7 109.355 108.651 63.142 1.00 0.00 H new ATOM 0 HD2 ARG A 7 111.412 109.984 63.258 1.00 0.00 H new ATOM 0 HD3 ARG A 7 110.026 111.031 63.027 1.00 0.00 H new ATOM 0 HE ARG A 7 110.376 111.991 65.117 1.00 0.00 H new ATOM 0 HH11 ARG A 7 112.353 109.046 64.928 1.00 0.00 H new ATOM 0 HH12 ARG A 7 113.242 109.465 66.397 1.00 0.00 H new ATOM 0 HH21 ARG A 7 111.566 112.456 66.936 1.00 0.00 H new ATOM 0 HH22 ARG A 7 112.810 111.333 67.497 1.00 0.00 H new ATOM 125 N ILE A 8 105.988 109.692 62.240 1.00 0.00 N ATOM 126 CA ILE A 8 105.328 109.560 60.927 1.00 0.00 C ATOM 127 C ILE A 8 103.889 109.074 61.122 1.00 0.00 C ATOM 128 O ILE A 8 103.680 107.926 61.517 1.00 0.00 O ATOM 129 CB ILE A 8 106.041 108.614 59.920 1.00 0.00 C ATOM 130 CG1 ILE A 8 106.778 107.426 60.581 1.00 0.00 C ATOM 131 CG2 ILE A 8 106.935 109.379 58.933 1.00 0.00 C ATOM 132 CD1 ILE A 8 107.103 106.303 59.594 1.00 0.00 C ATOM 0 H ILE A 8 105.428 109.282 62.987 1.00 0.00 H new ATOM 0 HA ILE A 8 105.368 110.556 60.487 1.00 0.00 H new ATOM 0 HB ILE A 8 105.237 108.161 59.340 1.00 0.00 H new ATOM 0 HG12 ILE A 8 107.703 107.785 61.033 1.00 0.00 H new ATOM 0 HG13 ILE A 8 106.163 107.027 61.388 1.00 0.00 H new ATOM 0 HG21 ILE A 8 107.410 108.674 58.251 1.00 0.00 H new ATOM 0 HG22 ILE A 8 106.328 110.083 58.363 1.00 0.00 H new ATOM 0 HG23 ILE A 8 107.702 109.924 59.484 1.00 0.00 H new ATOM 0 HD11 ILE A 8 107.620 105.498 60.116 1.00 0.00 H new ATOM 0 HD12 ILE A 8 106.179 105.920 59.161 1.00 0.00 H new ATOM 0 HD13 ILE A 8 107.742 106.690 58.801 1.00 0.00 H new ATOM 144 N ARG A 9 102.909 109.923 60.799 1.00 0.00 N ATOM 145 CA ARG A 9 101.476 109.605 60.703 1.00 0.00 C ATOM 146 C ARG A 9 100.916 109.020 62.020 1.00 0.00 C ATOM 147 O ARG A 9 100.824 107.792 62.154 1.00 0.00 O ATOM 148 CB ARG A 9 101.184 108.687 59.501 1.00 0.00 C ATOM 149 CG ARG A 9 101.153 109.382 58.135 1.00 0.00 C ATOM 150 CD ARG A 9 102.461 110.061 57.723 1.00 0.00 C ATOM 151 NE ARG A 9 102.390 110.502 56.327 1.00 0.00 N ATOM 152 CZ ARG A 9 102.836 109.848 55.262 1.00 0.00 C ATOM 153 NH1 ARG A 9 103.392 108.660 55.330 1.00 0.00 N ATOM 154 NH2 ARG A 9 102.727 110.411 54.087 1.00 0.00 N1+ ATOM 0 H ARG A 9 103.101 110.902 60.586 1.00 0.00 H new ATOM 0 HA ARG A 9 100.952 110.546 60.533 1.00 0.00 H new ATOM 0 HB2 ARG A 9 101.940 107.902 59.473 1.00 0.00 H new ATOM 0 HB3 ARG A 9 100.223 108.199 59.663 1.00 0.00 H new ATOM 0 HG2 ARG A 9 100.889 108.646 57.376 1.00 0.00 H new ATOM 0 HG3 ARG A 9 100.360 110.130 58.143 1.00 0.00 H new ATOM 0 HD2 ARG A 9 102.655 110.915 58.372 1.00 0.00 H new ATOM 0 HD3 ARG A 9 103.293 109.369 57.851 1.00 0.00 H new ATOM 0 HE ARG A 9 101.952 111.407 56.156 1.00 0.00 H new ATOM 0 HH11 ARG A 9 103.497 108.197 56.233 1.00 0.00 H new ATOM 0 HH12 ARG A 9 103.718 108.200 54.480 1.00 0.00 H new ATOM 0 HH21 ARG A 9 102.305 111.336 54.002 1.00 0.00 H new ATOM 0 HH22 ARG A 9 103.064 109.925 53.256 1.00 0.00 H new ATOM 168 N PRO A 10 100.538 109.872 62.998 1.00 0.00 N ATOM 169 CA PRO A 10 100.093 109.453 64.326 1.00 0.00 C ATOM 170 C PRO A 10 98.733 108.739 64.384 1.00 0.00 C ATOM 171 O PRO A 10 98.319 108.370 65.477 1.00 0.00 O ATOM 172 CB PRO A 10 100.112 110.712 65.198 1.00 0.00 C ATOM 173 CG PRO A 10 100.021 111.862 64.208 1.00 0.00 C ATOM 174 CD PRO A 10 100.683 111.319 62.950 1.00 0.00 C ATOM 0 HA PRO A 10 100.773 108.682 64.687 1.00 0.00 H new ATOM 0 HB2 PRO A 10 99.276 110.723 65.897 1.00 0.00 H new ATOM 0 HB3 PRO A 10 101.025 110.770 65.791 1.00 0.00 H new ATOM 0 HG2 PRO A 10 98.986 112.148 64.022 1.00 0.00 H new ATOM 0 HG3 PRO A 10 100.535 112.749 64.578 1.00 0.00 H new ATOM 0 HD2 PRO A 10 100.211 111.727 62.056 1.00 0.00 H new ATOM 0 HD3 PRO A 10 101.735 111.602 62.912 1.00 0.00 H new ATOM 182 N LYS A 11 98.043 108.505 63.263 1.00 0.00 N ATOM 183 CA LYS A 11 96.906 107.567 63.154 1.00 0.00 C ATOM 184 C LYS A 11 97.021 106.641 61.918 1.00 0.00 C ATOM 185 O LYS A 11 96.029 106.332 61.254 1.00 0.00 O ATOM 186 CB LYS A 11 95.572 108.332 63.250 1.00 0.00 C ATOM 187 CG LYS A 11 95.326 109.264 62.060 1.00 0.00 C ATOM 188 CD LYS A 11 94.032 110.056 62.210 1.00 0.00 C ATOM 189 CE LYS A 11 93.560 110.672 60.889 1.00 0.00 C ATOM 190 NZ LYS A 11 94.600 111.442 60.169 1.00 0.00 N1+ ATOM 0 H LYS A 11 98.260 108.971 62.382 1.00 0.00 H new ATOM 0 HA LYS A 11 96.935 106.884 64.003 1.00 0.00 H new ATOM 0 HB2 LYS A 11 94.753 107.615 63.318 1.00 0.00 H new ATOM 0 HB3 LYS A 11 95.561 108.917 64.170 1.00 0.00 H new ATOM 0 HG2 LYS A 11 96.164 109.954 61.962 1.00 0.00 H new ATOM 0 HG3 LYS A 11 95.287 108.677 61.142 1.00 0.00 H new ATOM 0 HD2 LYS A 11 93.253 109.401 62.600 1.00 0.00 H new ATOM 0 HD3 LYS A 11 94.179 110.848 62.944 1.00 0.00 H new ATOM 0 HE2 LYS A 11 93.199 109.875 60.239 1.00 0.00 H new ATOM 0 HE3 LYS A 11 92.713 111.328 61.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 94.184 111.881 59.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 94.978 112.183 60.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 95.370 110.803 59.884 1.00 0.00 H new