USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 131 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 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 101.309 106.350 73.778 1.00 0.00 N ATOM 2 CA TYR A 1 100.202 106.870 72.957 1.00 0.00 C ATOM 3 C TYR A 1 99.766 108.239 73.490 1.00 0.00 C ATOM 4 O TYR A 1 98.738 108.374 74.161 1.00 0.00 O ATOM 5 CB TYR A 1 99.065 105.836 72.894 1.00 0.00 C ATOM 6 CG TYR A 1 98.167 105.978 71.681 1.00 0.00 C ATOM 7 CD1 TYR A 1 97.080 106.874 71.690 1.00 0.00 C ATOM 8 CD2 TYR A 1 98.423 105.197 70.538 1.00 0.00 C ATOM 9 CE1 TYR A 1 96.265 107.002 70.550 1.00 0.00 C ATOM 10 CE2 TYR A 1 97.611 105.325 69.396 1.00 0.00 C ATOM 11 CZ TYR A 1 96.530 106.231 69.396 1.00 0.00 C ATOM 12 OH TYR A 1 95.748 106.351 68.289 1.00 0.00 O ATOM 0 H1 TYR A 1 101.604 105.421 73.415 1.00 0.00 H new ATOM 0 H2 TYR A 1 102.112 107.009 73.735 1.00 0.00 H new ATOM 0 H3 TYR A 1 100.994 106.252 74.764 1.00 0.00 H new ATOM 0 HA TYR A 1 100.526 107.027 71.928 1.00 0.00 H new ATOM 0 HB2 TYR A 1 99.497 104.835 72.898 1.00 0.00 H new ATOM 0 HB3 TYR A 1 98.458 105.924 73.795 1.00 0.00 H new ATOM 0 HD1 TYR A 1 96.872 107.462 72.571 1.00 0.00 H new ATOM 0 HD2 TYR A 1 99.246 104.497 70.538 1.00 0.00 H new ATOM 0 HE1 TYR A 1 95.434 107.692 70.557 1.00 0.00 H new ATOM 0 HE2 TYR A 1 97.816 104.729 68.519 1.00 0.00 H new ATOM 0 HH TYR A 1 96.075 105.747 67.590 1.00 0.00 H new ATOM 24 N GLY A 2 100.573 109.274 73.235 1.00 0.00 N ATOM 25 CA GLY A 2 100.447 110.615 73.819 1.00 0.00 C ATOM 26 C GLY A 2 101.069 111.762 73.015 1.00 0.00 C ATOM 27 O GLY A 2 101.253 112.841 73.584 1.00 0.00 O ATOM 0 H GLY A 2 101.362 109.199 72.592 1.00 0.00 H new ATOM 0 HA2 GLY A 2 99.388 110.830 73.960 1.00 0.00 H new ATOM 0 HA3 GLY A 2 100.904 110.603 74.809 1.00 0.00 H new ATOM 31 N GLY A 3 101.375 111.565 71.726 1.00 0.00 N ATOM 32 CA GLY A 3 101.845 112.628 70.820 1.00 0.00 C ATOM 33 C GLY A 3 103.224 112.441 70.177 1.00 0.00 C ATOM 34 O GLY A 3 103.580 113.265 69.336 1.00 0.00 O ATOM 0 H GLY A 3 101.303 110.653 71.275 1.00 0.00 H new ATOM 0 HA2 GLY A 3 101.112 112.740 70.021 1.00 0.00 H new ATOM 0 HA3 GLY A 3 101.856 113.566 71.376 1.00 0.00 H new ATOM 38 N PHE A 4 104.003 111.408 70.532 1.00 0.00 N ATOM 39 CA PHE A 4 105.307 111.112 69.906 1.00 0.00 C ATOM 40 C PHE A 4 105.225 110.012 68.824 1.00 0.00 C ATOM 41 O PHE A 4 106.194 109.762 68.103 1.00 0.00 O ATOM 42 CB PHE A 4 106.344 110.799 70.999 1.00 0.00 C ATOM 43 CG PHE A 4 107.769 110.612 70.503 1.00 0.00 C ATOM 44 CD1 PHE A 4 108.414 111.644 69.791 1.00 0.00 C ATOM 45 CD2 PHE A 4 108.450 109.401 70.740 1.00 0.00 C ATOM 46 CE1 PHE A 4 109.722 111.459 69.308 1.00 0.00 C ATOM 47 CE2 PHE A 4 109.760 109.220 70.261 1.00 0.00 C ATOM 48 CZ PHE A 4 110.396 110.248 69.542 1.00 0.00 C ATOM 0 H PHE A 4 103.747 110.748 71.266 1.00 0.00 H new ATOM 0 HA PHE A 4 105.633 112.001 69.366 1.00 0.00 H new ATOM 0 HB2 PHE A 4 106.334 111.608 71.730 1.00 0.00 H new ATOM 0 HB3 PHE A 4 106.036 109.893 71.521 1.00 0.00 H new ATOM 0 HD1 PHE A 4 107.902 112.579 69.616 1.00 0.00 H new ATOM 0 HD2 PHE A 4 107.964 108.609 71.291 1.00 0.00 H new ATOM 0 HE1 PHE A 4 110.209 112.249 68.756 1.00 0.00 H new ATOM 0 HE2 PHE A 4 110.278 108.291 70.446 1.00 0.00 H new ATOM 0 HZ PHE A 4 111.400 110.107 69.170 1.00 0.00 H new ATOM 58 N LEU A 5 104.050 109.404 68.621 1.00 0.00 N ATOM 59 CA LEU A 5 103.760 108.576 67.440 1.00 0.00 C ATOM 60 C LEU A 5 103.675 109.411 66.145 1.00 0.00 C ATOM 61 O LEU A 5 103.658 108.843 65.055 1.00 0.00 O ATOM 62 CB LEU A 5 102.484 107.753 67.699 1.00 0.00 C ATOM 63 CG LEU A 5 102.650 106.646 68.759 1.00 0.00 C ATOM 64 CD1 LEU A 5 101.281 106.085 69.153 1.00 0.00 C ATOM 65 CD2 LEU A 5 103.535 105.497 68.255 1.00 0.00 C ATOM 0 H LEU A 5 103.269 109.472 69.273 1.00 0.00 H new ATOM 0 HA LEU A 5 104.590 107.887 67.281 1.00 0.00 H new ATOM 0 HB2 LEU A 5 101.688 108.427 68.016 1.00 0.00 H new ATOM 0 HB3 LEU A 5 102.162 107.298 66.762 1.00 0.00 H new ATOM 0 HG LEU A 5 103.135 107.098 69.624 1.00 0.00 H new ATOM 0 HD11 LEU A 5 101.410 105.304 69.902 1.00 0.00 H new ATOM 0 HD12 LEU A 5 100.665 106.884 69.565 1.00 0.00 H new ATOM 0 HD13 LEU A 5 100.792 105.667 68.273 1.00 0.00 H new ATOM 0 HD21 LEU A 5 103.625 104.739 69.033 1.00 0.00 H new ATOM 0 HD22 LEU A 5 103.085 105.053 67.367 1.00 0.00 H new ATOM 0 HD23 LEU A 5 104.524 105.882 68.007 1.00 0.00 H new ATOM 77 N ARG A 6 103.717 110.744 66.243 1.00 0.00 N ATOM 78 CA ARG A 6 103.855 111.721 65.149 1.00 0.00 C ATOM 79 C ARG A 6 105.131 111.598 64.285 1.00 0.00 C ATOM 80 O ARG A 6 105.366 112.439 63.414 1.00 0.00 O ATOM 81 CB ARG A 6 103.721 113.137 65.758 1.00 0.00 C ATOM 82 CG ARG A 6 102.291 113.691 65.624 1.00 0.00 C ATOM 83 CD ARG A 6 102.165 114.717 64.491 1.00 0.00 C ATOM 84 NE ARG A 6 102.615 114.192 63.189 1.00 0.00 N ATOM 85 CZ ARG A 6 103.118 114.902 62.189 1.00 0.00 C ATOM 86 NH1 ARG A 6 103.124 116.216 62.188 1.00 0.00 N ATOM 87 NH2 ARG A 6 103.627 114.271 61.159 1.00 0.00 N1+ ATOM 0 H ARG A 6 103.651 111.204 67.151 1.00 0.00 H new ATOM 0 HA ARG A 6 103.058 111.508 64.436 1.00 0.00 H new ATOM 0 HB2 ARG A 6 104.000 113.106 66.811 1.00 0.00 H new ATOM 0 HB3 ARG A 6 104.419 113.812 65.263 1.00 0.00 H new ATOM 0 HG2 ARG A 6 101.601 112.867 65.443 1.00 0.00 H new ATOM 0 HG3 ARG A 6 101.994 114.155 66.565 1.00 0.00 H new ATOM 0 HD2 ARG A 6 101.126 115.035 64.409 1.00 0.00 H new ATOM 0 HD3 ARG A 6 102.750 115.602 64.742 1.00 0.00 H new ATOM 0 HE ARG A 6 102.531 113.186 63.044 1.00 0.00 H new ATOM 0 HH11 ARG A 6 102.731 116.728 62.978 1.00 0.00 H new ATOM 0 HH12 ARG A 6 103.521 116.724 61.398 1.00 0.00 H new ATOM 0 HH21 ARG A 6 103.631 113.251 61.137 1.00 0.00 H new ATOM 0 HH22 ARG A 6 104.019 114.800 60.380 1.00 0.00 H new ATOM 101 N ARG A 7 105.975 110.577 64.478 1.00 0.00 N ATOM 102 CA ARG A 7 107.244 110.371 63.756 1.00 0.00 C ATOM 103 C ARG A 7 107.096 109.843 62.309 1.00 0.00 C ATOM 104 O ARG A 7 107.847 108.967 61.881 1.00 0.00 O ATOM 105 CB ARG A 7 108.213 109.548 64.629 1.00 0.00 C ATOM 106 CG ARG A 7 107.753 108.124 64.976 1.00 0.00 C ATOM 107 CD ARG A 7 108.853 107.421 65.784 1.00 0.00 C ATOM 108 NE ARG A 7 108.488 106.037 66.111 1.00 0.00 N ATOM 109 CZ ARG A 7 108.767 104.936 65.426 1.00 0.00 C ATOM 110 NH1 ARG A 7 109.463 104.942 64.312 1.00 0.00 N1+ ATOM 111 NH2 ARG A 7 108.321 103.790 65.878 1.00 0.00 N ATOM 0 H ARG A 7 105.790 109.845 65.164 1.00 0.00 H new ATOM 0 HA ARG A 7 107.683 111.355 63.594 1.00 0.00 H new ATOM 0 HB2 ARG A 7 109.172 109.485 64.114 1.00 0.00 H new ATOM 0 HB3 ARG A 7 108.385 110.091 65.558 1.00 0.00 H new ATOM 0 HG2 ARG A 7 106.828 108.158 65.551 1.00 0.00 H new ATOM 0 HG3 ARG A 7 107.541 107.565 64.064 1.00 0.00 H new ATOM 0 HD2 ARG A 7 109.783 107.427 65.215 1.00 0.00 H new ATOM 0 HD3 ARG A 7 109.039 107.975 66.704 1.00 0.00 H new ATOM 0 HE ARG A 7 107.954 105.906 66.970 1.00 0.00 H new ATOM 0 HH11 ARG A 7 109.816 105.822 63.936 1.00 0.00 H new ATOM 0 HH12 ARG A 7 109.650 104.067 63.823 1.00 0.00 H new ATOM 0 HH21 ARG A 7 107.773 103.759 66.738 1.00 0.00 H new ATOM 0 HH22 ARG A 7 108.522 102.929 65.370 1.00 0.00 H new ATOM 125 N ILE A 8 106.116 110.345 61.549 1.00 0.00 N ATOM 126 CA ILE A 8 105.799 110.005 60.142 1.00 0.00 C ATOM 127 C ILE A 8 105.659 108.496 59.866 1.00 0.00 C ATOM 128 O ILE A 8 106.497 107.887 59.196 1.00 0.00 O ATOM 129 CB ILE A 8 106.640 110.807 59.113 1.00 0.00 C ATOM 130 CG1 ILE A 8 108.168 110.640 59.251 1.00 0.00 C ATOM 131 CG2 ILE A 8 106.242 112.295 59.197 1.00 0.00 C ATOM 132 CD1 ILE A 8 108.959 111.155 58.042 1.00 0.00 C ATOM 0 H ILE A 8 105.475 111.048 61.918 1.00 0.00 H new ATOM 0 HA ILE A 8 104.782 110.362 59.978 1.00 0.00 H new ATOM 0 HB ILE A 8 106.408 110.394 58.131 1.00 0.00 H new ATOM 0 HG12 ILE A 8 108.503 111.168 60.144 1.00 0.00 H new ATOM 0 HG13 ILE A 8 108.397 109.585 59.400 1.00 0.00 H new ATOM 0 HG21 ILE A 8 106.827 112.869 58.478 1.00 0.00 H new ATOM 0 HG22 ILE A 8 105.181 112.401 58.970 1.00 0.00 H new ATOM 0 HG23 ILE A 8 106.436 112.667 60.203 1.00 0.00 H new ATOM 0 HD11 ILE A 8 110.025 111.003 58.213 1.00 0.00 H new ATOM 0 HD12 ILE A 8 108.654 110.610 57.149 1.00 0.00 H new ATOM 0 HD13 ILE A 8 108.761 112.218 57.904 1.00 0.00 H new ATOM 144 N ARG A 9 104.549 107.919 60.355 1.00 0.00 N ATOM 145 CA ARG A 9 103.985 106.589 60.027 1.00 0.00 C ATOM 146 C ARG A 9 104.710 105.424 60.747 1.00 0.00 C ATOM 147 O ARG A 9 105.331 104.599 60.072 1.00 0.00 O ATOM 148 CB ARG A 9 103.860 106.341 58.499 1.00 0.00 C ATOM 149 CG ARG A 9 102.762 107.100 57.730 1.00 0.00 C ATOM 150 CD ARG A 9 102.619 108.588 58.067 1.00 0.00 C ATOM 151 NE ARG A 9 101.759 109.299 57.114 1.00 0.00 N ATOM 152 CZ ARG A 9 100.437 109.297 57.028 1.00 0.00 C ATOM 153 NH1 ARG A 9 99.670 108.520 57.759 1.00 0.00 N ATOM 154 NH2 ARG A 9 99.876 110.114 56.168 1.00 0.00 N1+ ATOM 0 H ARG A 9 103.974 108.404 61.044 1.00 0.00 H new ATOM 0 HA ARG A 9 102.969 106.607 60.421 1.00 0.00 H new ATOM 0 HB2 ARG A 9 104.818 106.586 58.042 1.00 0.00 H new ATOM 0 HB3 ARG A 9 103.698 105.274 58.346 1.00 0.00 H new ATOM 0 HG2 ARG A 9 102.961 107.006 56.663 1.00 0.00 H new ATOM 0 HG3 ARG A 9 101.807 106.610 57.920 1.00 0.00 H new ATOM 0 HD2 ARG A 9 102.207 108.692 59.071 1.00 0.00 H new ATOM 0 HD3 ARG A 9 103.605 109.051 58.077 1.00 0.00 H new ATOM 0 HE ARG A 9 102.245 109.872 56.424 1.00 0.00 H new ATOM 0 HH11 ARG A 9 100.088 107.878 58.433 1.00 0.00 H new ATOM 0 HH12 ARG A 9 98.656 108.558 57.653 1.00 0.00 H new ATOM 0 HH21 ARG A 9 100.455 110.724 55.592 1.00 0.00 H new ATOM 0 HH22 ARG A 9 98.860 110.139 56.076 1.00 0.00 H new ATOM 168 N PRO A 10 104.638 105.312 62.092 1.00 0.00 N ATOM 169 CA PRO A 10 105.291 104.250 62.867 1.00 0.00 C ATOM 170 C PRO A 10 104.504 102.924 62.906 1.00 0.00 C ATOM 171 O PRO A 10 104.865 102.032 63.671 1.00 0.00 O ATOM 172 CB PRO A 10 105.429 104.846 64.269 1.00 0.00 C ATOM 173 CG PRO A 10 104.128 105.624 64.403 1.00 0.00 C ATOM 174 CD PRO A 10 103.969 106.231 63.007 1.00 0.00 C ATOM 0 HA PRO A 10 106.242 103.971 62.412 1.00 0.00 H new ATOM 0 HB2 PRO A 10 105.526 104.075 65.034 1.00 0.00 H new ATOM 0 HB3 PRO A 10 106.303 105.492 64.355 1.00 0.00 H new ATOM 0 HG2 PRO A 10 103.291 104.976 64.663 1.00 0.00 H new ATOM 0 HG3 PRO A 10 104.190 106.390 65.176 1.00 0.00 H new ATOM 0 HD2 PRO A 10 102.916 106.343 62.748 1.00 0.00 H new ATOM 0 HD3 PRO A 10 104.416 107.224 62.960 1.00 0.00 H new ATOM 182 N LYS A 11 103.412 102.779 62.143 1.00 0.00 N ATOM 183 CA LYS A 11 102.617 101.542 62.052 1.00 0.00 C ATOM 184 C LYS A 11 102.544 101.019 60.595 1.00 0.00 C ATOM 185 O LYS A 11 101.577 100.359 60.208 1.00 0.00 O ATOM 186 CB LYS A 11 101.234 101.805 62.687 1.00 0.00 C ATOM 187 CG LYS A 11 100.449 100.552 63.121 1.00 0.00 C ATOM 188 CD LYS A 11 100.999 99.884 64.388 1.00 0.00 C ATOM 189 CE LYS A 11 100.177 98.637 64.727 1.00 0.00 C ATOM 190 NZ LYS A 11 100.653 97.969 65.959 1.00 0.00 N1+ ATOM 0 H LYS A 11 103.048 103.532 61.559 1.00 0.00 H new ATOM 0 HA LYS A 11 103.098 100.739 62.610 1.00 0.00 H new ATOM 0 HB2 LYS A 11 101.371 102.446 63.558 1.00 0.00 H new ATOM 0 HB3 LYS A 11 100.627 102.362 61.974 1.00 0.00 H new ATOM 0 HG2 LYS A 11 99.408 100.827 63.290 1.00 0.00 H new ATOM 0 HG3 LYS A 11 100.459 99.828 62.306 1.00 0.00 H new ATOM 0 HD2 LYS A 11 102.044 99.611 64.240 1.00 0.00 H new ATOM 0 HD3 LYS A 11 100.968 100.586 65.221 1.00 0.00 H new ATOM 0 HE2 LYS A 11 99.130 98.916 64.849 1.00 0.00 H new ATOM 0 HE3 LYS A 11 100.225 97.935 63.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 100.067 97.131 66.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 101.644 97.678 65.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 100.583 98.628 66.760 1.00 0.00 H new ATOM 204 N LEU A 12 103.521 101.359 59.740 1.00 0.00 N ATOM 205 CA LEU A 12 103.441 101.145 58.285 1.00 0.00 C ATOM 206 C LEU A 12 103.758 99.705 57.837 1.00 0.00 C ATOM 207 O LEU A 12 103.484 99.356 56.685 1.00 0.00 O ATOM 208 CB LEU A 12 104.342 102.193 57.600 1.00 0.00 C ATOM 209 CG LEU A 12 104.082 102.440 56.098 1.00 0.00 C ATOM 210 CD1 LEU A 12 102.630 102.851 55.802 1.00 0.00 C ATOM 211 CD2 LEU A 12 105.022 103.548 55.601 1.00 0.00 C ATOM 0 H LEU A 12 104.394 101.793 60.040 1.00 0.00 H new ATOM 0 HA LEU A 12 102.405 101.280 57.974 1.00 0.00 H new ATOM 0 HB2 LEU A 12 104.228 103.140 58.127 1.00 0.00 H new ATOM 0 HB3 LEU A 12 105.380 101.884 57.721 1.00 0.00 H new ATOM 0 HG LEU A 12 104.268 101.499 55.580 1.00 0.00 H new ATOM 0 HD11 LEU A 12 102.508 103.011 54.731 1.00 0.00 H new ATOM 0 HD12 LEU A 12 101.954 102.061 56.130 1.00 0.00 H new ATOM 0 HD13 LEU A 12 102.397 103.773 56.335 1.00 0.00 H new ATOM 0 HD21 LEU A 12 104.844 103.728 54.541 1.00 0.00 H new ATOM 0 HD22 LEU A 12 104.833 104.464 56.161 1.00 0.00 H new ATOM 0 HD23 LEU A 12 106.057 103.240 55.748 1.00 0.00 H new ATOM 223 N LYS A 13 104.288 98.850 58.724 1.00 0.00 N ATOM 224 CA LYS A 13 104.618 97.441 58.434 1.00 0.00 C ATOM 225 C LYS A 13 104.332 96.499 59.596 1.00 0.00 C ATOM 226 O LYS A 13 103.590 95.516 59.380 1.00 0.00 O ATOM 227 CB LYS A 13 106.038 97.299 57.831 1.00 0.00 C ATOM 228 CG LYS A 13 107.180 98.197 58.344 1.00 0.00 C ATOM 229 CD LYS A 13 107.635 97.895 59.772 1.00 0.00 C ATOM 230 CE LYS A 13 108.849 98.747 60.151 1.00 0.00 C ATOM 231 NZ LYS A 13 109.156 98.607 61.592 1.00 0.00 N1+ ATOM 232 OXT LYS A 13 104.789 96.728 60.733 1.00 0.00 O1- ATOM 0 H LYS A 13 104.505 99.121 59.683 1.00 0.00 H new ATOM 0 HA LYS A 13 103.930 97.108 57.657 1.00 0.00 H new ATOM 0 HB2 LYS A 13 106.349 96.264 57.972 1.00 0.00 H new ATOM 0 HB3 LYS A 13 105.953 97.462 56.757 1.00 0.00 H new ATOM 0 HG2 LYS A 13 108.034 98.094 57.675 1.00 0.00 H new ATOM 0 HG3 LYS A 13 106.858 99.237 58.292 1.00 0.00 H new ATOM 0 HD2 LYS A 13 106.818 98.090 60.467 1.00 0.00 H new ATOM 0 HD3 LYS A 13 107.885 96.838 59.862 1.00 0.00 H new ATOM 0 HE2 LYS A 13 109.712 98.443 59.559 1.00 0.00 H new ATOM 0 HE3 LYS A 13 108.653 99.793 59.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 109.982 99.192 61.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 108.338 98.919 62.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 109.364 97.611 61.807 1.00 0.00 H new TER 246 LYS A 13