USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 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+ -134:sc= 1.06 (180deg=-0.185) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00374) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -0.0603 (180deg=-0.335) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 97.642 109.637 73.146 1.00 0.00 N ATOM 2 CA TYR A 1 97.014 109.294 71.860 1.00 0.00 C ATOM 3 C TYR A 1 97.840 109.858 70.703 1.00 0.00 C ATOM 4 O TYR A 1 97.538 110.915 70.143 1.00 0.00 O ATOM 5 CB TYR A 1 95.526 109.691 71.816 1.00 0.00 C ATOM 6 CG TYR A 1 95.205 111.117 72.233 1.00 0.00 C ATOM 7 CD1 TYR A 1 95.143 111.452 73.602 1.00 0.00 C ATOM 8 CD2 TYR A 1 94.960 112.107 71.259 1.00 0.00 C ATOM 9 CE1 TYR A 1 94.937 112.788 73.992 1.00 0.00 C ATOM 10 CE2 TYR A 1 94.734 113.440 71.651 1.00 0.00 C ATOM 11 CZ TYR A 1 94.764 113.791 73.016 1.00 0.00 C ATOM 12 OH TYR A 1 94.666 115.094 73.390 1.00 0.00 O ATOM 0 H1 TYR A 1 97.666 108.795 73.756 1.00 0.00 H new ATOM 0 H2 TYR A 1 98.612 109.972 72.980 1.00 0.00 H new ATOM 0 H3 TYR A 1 97.092 110.386 73.612 1.00 0.00 H new ATOM 0 HA TYR A 1 97.013 108.210 71.748 1.00 0.00 H new ATOM 0 HB2 TYR A 1 95.160 109.539 70.801 1.00 0.00 H new ATOM 0 HB3 TYR A 1 94.970 109.011 72.461 1.00 0.00 H new ATOM 0 HD1 TYR A 1 95.254 110.682 74.351 1.00 0.00 H new ATOM 0 HD2 TYR A 1 94.946 111.842 70.212 1.00 0.00 H new ATOM 0 HE1 TYR A 1 94.911 113.046 75.040 1.00 0.00 H new ATOM 0 HE2 TYR A 1 94.537 114.195 70.905 1.00 0.00 H new ATOM 0 HH TYR A 1 94.551 115.655 72.595 1.00 0.00 H new ATOM 24 N GLY A 2 98.908 109.153 70.321 1.00 0.00 N ATOM 25 CA GLY A 2 99.679 109.401 69.098 1.00 0.00 C ATOM 26 C GLY A 2 100.661 110.575 69.147 1.00 0.00 C ATOM 27 O GLY A 2 101.225 110.912 68.108 1.00 0.00 O ATOM 0 H GLY A 2 99.271 108.372 70.868 1.00 0.00 H new ATOM 0 HA2 GLY A 2 100.237 108.497 68.855 1.00 0.00 H new ATOM 0 HA3 GLY A 2 98.979 109.573 68.280 1.00 0.00 H new ATOM 31 N GLY A 3 100.862 111.206 70.311 1.00 0.00 N ATOM 32 CA GLY A 3 101.522 112.515 70.441 1.00 0.00 C ATOM 33 C GLY A 3 102.995 112.563 70.022 1.00 0.00 C ATOM 34 O GLY A 3 103.470 113.626 69.628 1.00 0.00 O ATOM 0 H GLY A 3 100.566 110.816 71.206 1.00 0.00 H new ATOM 0 HA2 GLY A 3 100.970 113.240 69.843 1.00 0.00 H new ATOM 0 HA3 GLY A 3 101.449 112.836 71.480 1.00 0.00 H new ATOM 38 N PHE A 4 103.704 111.433 70.056 1.00 0.00 N ATOM 39 CA PHE A 4 105.071 111.261 69.546 1.00 0.00 C ATOM 40 C PHE A 4 105.124 110.260 68.378 1.00 0.00 C ATOM 41 O PHE A 4 106.010 110.350 67.528 1.00 0.00 O ATOM 42 CB PHE A 4 105.988 110.829 70.698 1.00 0.00 C ATOM 43 CG PHE A 4 107.454 110.814 70.309 1.00 0.00 C ATOM 44 CD1 PHE A 4 108.153 112.029 70.175 1.00 0.00 C ATOM 45 CD2 PHE A 4 108.108 109.598 70.030 1.00 0.00 C ATOM 46 CE1 PHE A 4 109.497 112.030 69.761 1.00 0.00 C ATOM 47 CE2 PHE A 4 109.453 109.599 69.619 1.00 0.00 C ATOM 48 CZ PHE A 4 110.147 110.815 69.482 1.00 0.00 C ATOM 0 H PHE A 4 103.327 110.574 70.457 1.00 0.00 H new ATOM 0 HA PHE A 4 105.420 112.214 69.149 1.00 0.00 H new ATOM 0 HB2 PHE A 4 105.848 111.505 71.541 1.00 0.00 H new ATOM 0 HB3 PHE A 4 105.696 109.834 71.035 1.00 0.00 H new ATOM 0 HD1 PHE A 4 107.655 112.963 70.391 1.00 0.00 H new ATOM 0 HD2 PHE A 4 107.576 108.664 70.132 1.00 0.00 H new ATOM 0 HE1 PHE A 4 110.030 112.964 69.657 1.00 0.00 H new ATOM 0 HE2 PHE A 4 109.953 108.665 69.408 1.00 0.00 H new ATOM 0 HZ PHE A 4 111.179 110.815 69.163 1.00 0.00 H new ATOM 58 N LEU A 5 104.121 109.380 68.239 1.00 0.00 N ATOM 59 CA LEU A 5 103.900 108.567 67.028 1.00 0.00 C ATOM 60 C LEU A 5 103.714 109.422 65.752 1.00 0.00 C ATOM 61 O LEU A 5 103.871 108.918 64.639 1.00 0.00 O ATOM 62 CB LEU A 5 102.744 107.584 67.275 1.00 0.00 C ATOM 63 CG LEU A 5 103.054 106.540 68.372 1.00 0.00 C ATOM 64 CD1 LEU A 5 101.773 105.803 68.763 1.00 0.00 C ATOM 65 CD2 LEU A 5 104.094 105.501 67.932 1.00 0.00 C ATOM 0 H LEU A 5 103.432 109.209 68.971 1.00 0.00 H new ATOM 0 HA LEU A 5 104.802 107.987 66.832 1.00 0.00 H new ATOM 0 HB2 LEU A 5 101.853 108.145 67.558 1.00 0.00 H new ATOM 0 HB3 LEU A 5 102.512 107.066 66.345 1.00 0.00 H new ATOM 0 HG LEU A 5 103.466 107.092 69.217 1.00 0.00 H new ATOM 0 HD11 LEU A 5 101.997 105.068 69.536 1.00 0.00 H new ATOM 0 HD12 LEU A 5 101.043 106.518 69.143 1.00 0.00 H new ATOM 0 HD13 LEU A 5 101.364 105.296 67.889 1.00 0.00 H new ATOM 0 HD21 LEU A 5 104.270 104.796 68.744 1.00 0.00 H new ATOM 0 HD22 LEU A 5 103.725 104.964 67.058 1.00 0.00 H new ATOM 0 HD23 LEU A 5 105.027 106.004 67.681 1.00 0.00 H new ATOM 77 N ARG A 6 103.539 110.739 65.909 1.00 0.00 N ATOM 78 CA ARG A 6 103.864 111.796 64.935 1.00 0.00 C ATOM 79 C ARG A 6 105.197 111.632 64.174 1.00 0.00 C ATOM 80 O ARG A 6 105.344 112.249 63.121 1.00 0.00 O ATOM 81 CB ARG A 6 103.897 113.137 65.682 1.00 0.00 C ATOM 82 CG ARG A 6 102.495 113.598 66.088 1.00 0.00 C ATOM 83 CD ARG A 6 102.537 114.958 66.782 1.00 0.00 C ATOM 84 NE ARG A 6 101.299 115.175 67.538 1.00 0.00 N ATOM 85 CZ ARG A 6 101.174 115.815 68.688 1.00 0.00 C ATOM 86 NH1 ARG A 6 102.124 116.568 69.193 1.00 0.00 N1+ ATOM 87 NH2 ARG A 6 100.062 115.692 69.369 1.00 0.00 N ATOM 0 H ARG A 6 103.144 111.121 66.768 1.00 0.00 H new ATOM 0 HA ARG A 6 103.089 111.738 64.171 1.00 0.00 H new ATOM 0 HB2 ARG A 6 104.520 113.042 66.571 1.00 0.00 H new ATOM 0 HB3 ARG A 6 104.359 113.894 65.049 1.00 0.00 H new ATOM 0 HG2 ARG A 6 101.859 113.658 65.204 1.00 0.00 H new ATOM 0 HG3 ARG A 6 102.046 112.861 66.754 1.00 0.00 H new ATOM 0 HD2 ARG A 6 103.395 115.007 67.452 1.00 0.00 H new ATOM 0 HD3 ARG A 6 102.664 115.749 66.043 1.00 0.00 H new ATOM 0 HE ARG A 6 100.444 114.792 67.134 1.00 0.00 H new ATOM 0 HH11 ARG A 6 103.006 116.679 68.694 1.00 0.00 H new ATOM 0 HH12 ARG A 6 101.979 117.042 70.085 1.00 0.00 H new ATOM 0 HH21 ARG A 6 99.306 115.108 69.011 1.00 0.00 H new ATOM 0 HH22 ARG A 6 99.952 116.180 70.258 1.00 0.00 H new ATOM 101 N ARG A 7 106.126 110.766 64.624 1.00 0.00 N ATOM 102 CA ARG A 7 107.362 110.363 63.920 1.00 0.00 C ATOM 103 C ARG A 7 107.195 109.995 62.433 1.00 0.00 C ATOM 104 O ARG A 7 108.173 110.013 61.693 1.00 0.00 O ATOM 105 CB ARG A 7 108.101 109.248 64.697 1.00 0.00 C ATOM 106 CG ARG A 7 107.319 107.982 65.108 1.00 0.00 C ATOM 107 CD ARG A 7 106.640 107.192 63.977 1.00 0.00 C ATOM 108 NE ARG A 7 106.089 105.908 64.447 1.00 0.00 N ATOM 109 CZ ARG A 7 104.832 105.477 64.373 1.00 0.00 C ATOM 110 NH1 ARG A 7 103.824 106.224 63.986 1.00 0.00 N1+ ATOM 111 NH2 ARG A 7 104.529 104.251 64.719 1.00 0.00 N ATOM 0 H ARG A 7 106.032 110.307 65.530 1.00 0.00 H new ATOM 0 HA ARG A 7 107.974 111.265 63.902 1.00 0.00 H new ATOM 0 HB2 ARG A 7 108.949 108.929 64.090 1.00 0.00 H new ATOM 0 HB3 ARG A 7 108.508 109.693 65.605 1.00 0.00 H new ATOM 0 HG2 ARG A 7 108.005 107.312 65.627 1.00 0.00 H new ATOM 0 HG3 ARG A 7 106.553 108.274 65.827 1.00 0.00 H new ATOM 0 HD2 ARG A 7 105.839 107.793 63.546 1.00 0.00 H new ATOM 0 HD3 ARG A 7 107.362 107.006 63.182 1.00 0.00 H new ATOM 0 HE ARG A 7 106.754 105.270 64.884 1.00 0.00 H new ATOM 0 HH11 ARG A 7 103.982 107.196 63.720 1.00 0.00 H new ATOM 0 HH12 ARG A 7 102.883 105.832 63.951 1.00 0.00 H new ATOM 0 HH21 ARG A 7 105.259 103.619 65.048 1.00 0.00 H new ATOM 0 HH22 ARG A 7 103.563 103.928 64.659 1.00 0.00 H new ATOM 125 N ILE A 8 105.976 109.700 61.979 1.00 0.00 N ATOM 126 CA ILE A 8 105.532 109.947 60.603 1.00 0.00 C ATOM 127 C ILE A 8 104.204 110.706 60.686 1.00 0.00 C ATOM 128 O ILE A 8 103.357 110.376 61.518 1.00 0.00 O ATOM 129 CB ILE A 8 105.425 108.650 59.763 1.00 0.00 C ATOM 130 CG1 ILE A 8 104.591 107.536 60.441 1.00 0.00 C ATOM 131 CG2 ILE A 8 106.838 108.156 59.406 1.00 0.00 C ATOM 132 CD1 ILE A 8 104.343 106.312 59.551 1.00 0.00 C ATOM 0 H ILE A 8 105.257 109.276 62.565 1.00 0.00 H new ATOM 0 HA ILE A 8 106.275 110.545 60.075 1.00 0.00 H new ATOM 0 HB ILE A 8 104.879 108.897 58.852 1.00 0.00 H new ATOM 0 HG12 ILE A 8 105.103 107.215 61.348 1.00 0.00 H new ATOM 0 HG13 ILE A 8 103.630 107.951 60.747 1.00 0.00 H new ATOM 0 HG21 ILE A 8 106.766 107.243 58.815 1.00 0.00 H new ATOM 0 HG22 ILE A 8 107.356 108.922 58.829 1.00 0.00 H new ATOM 0 HG23 ILE A 8 107.394 107.953 60.321 1.00 0.00 H new ATOM 0 HD11 ILE A 8 103.752 105.578 60.099 1.00 0.00 H new ATOM 0 HD12 ILE A 8 103.803 106.617 58.655 1.00 0.00 H new ATOM 0 HD13 ILE A 8 105.298 105.870 59.266 1.00 0.00 H new ATOM 144 N ARG A 9 104.038 111.730 59.846 1.00 0.00 N ATOM 145 CA ARG A 9 102.865 112.619 59.771 1.00 0.00 C ATOM 146 C ARG A 9 102.716 113.550 61.011 1.00 0.00 C ATOM 147 O ARG A 9 101.668 113.526 61.666 1.00 0.00 O ATOM 148 CB ARG A 9 101.576 111.822 59.458 1.00 0.00 C ATOM 149 CG ARG A 9 101.701 110.715 58.388 1.00 0.00 C ATOM 150 CD ARG A 9 102.440 111.107 57.103 1.00 0.00 C ATOM 151 NE ARG A 9 101.884 112.323 56.497 1.00 0.00 N ATOM 152 CZ ARG A 9 102.558 113.294 55.894 1.00 0.00 C ATOM 153 NH1 ARG A 9 103.874 113.336 55.827 1.00 0.00 N1+ ATOM 154 NH2 ARG A 9 101.903 114.283 55.339 1.00 0.00 N ATOM 0 H ARG A 9 104.753 111.979 59.162 1.00 0.00 H new ATOM 0 HA ARG A 9 103.037 113.295 58.934 1.00 0.00 H new ATOM 0 HB2 ARG A 9 101.222 111.366 60.383 1.00 0.00 H new ATOM 0 HB3 ARG A 9 100.808 112.525 59.135 1.00 0.00 H new ATOM 0 HG2 ARG A 9 102.213 109.862 58.833 1.00 0.00 H new ATOM 0 HG3 ARG A 9 100.699 110.380 58.120 1.00 0.00 H new ATOM 0 HD2 ARG A 9 103.496 111.263 57.325 1.00 0.00 H new ATOM 0 HD3 ARG A 9 102.383 110.287 56.387 1.00 0.00 H new ATOM 0 HE ARG A 9 100.871 112.433 56.545 1.00 0.00 H new ATOM 0 HH11 ARG A 9 104.430 112.595 56.253 1.00 0.00 H new ATOM 0 HH12 ARG A 9 104.336 114.110 55.349 1.00 0.00 H new ATOM 0 HH21 ARG A 9 100.884 114.302 55.373 1.00 0.00 H new ATOM 0 HH22 ARG A 9 102.412 115.034 54.873 1.00 0.00 H new ATOM 168 N PRO A 10 103.720 114.399 61.333 1.00 0.00 N ATOM 169 CA PRO A 10 103.769 115.298 62.500 1.00 0.00 C ATOM 170 C PRO A 10 102.859 116.538 62.397 1.00 0.00 C ATOM 171 O PRO A 10 103.236 117.644 62.783 1.00 0.00 O ATOM 172 CB PRO A 10 105.254 115.664 62.647 1.00 0.00 C ATOM 173 CG PRO A 10 105.712 115.697 61.195 1.00 0.00 C ATOM 174 CD PRO A 10 104.989 114.482 60.631 1.00 0.00 C ATOM 0 HA PRO A 10 103.372 114.797 63.383 1.00 0.00 H new ATOM 0 HB2 PRO A 10 105.391 116.626 63.141 1.00 0.00 H new ATOM 0 HB3 PRO A 10 105.801 114.925 63.232 1.00 0.00 H new ATOM 0 HG2 PRO A 10 105.421 116.619 60.692 1.00 0.00 H new ATOM 0 HG3 PRO A 10 106.795 115.612 61.103 1.00 0.00 H new ATOM 0 HD2 PRO A 10 104.833 114.586 59.557 1.00 0.00 H new ATOM 0 HD3 PRO A 10 105.576 113.576 60.781 1.00 0.00 H new ATOM 182 N LYS A 11 101.648 116.348 61.879 1.00 0.00 N ATOM 183 CA LYS A 11 100.569 117.341 61.759 1.00 0.00 C ATOM 184 C LYS A 11 99.216 116.669 61.435 1.00 0.00 C ATOM 185 O LYS A 11 98.339 117.265 60.799 1.00 0.00 O ATOM 186 CB LYS A 11 100.958 118.473 60.785 1.00 0.00 C ATOM 187 CG LYS A 11 101.452 117.962 59.425 1.00 0.00 C ATOM 188 CD LYS A 11 101.650 119.139 58.466 1.00 0.00 C ATOM 189 CE LYS A 11 102.251 118.680 57.139 1.00 0.00 C ATOM 190 NZ LYS A 11 101.319 117.843 56.350 1.00 0.00 N1+ ATOM 0 H LYS A 11 101.370 115.440 61.506 1.00 0.00 H new ATOM 0 HA LYS A 11 100.429 117.821 62.728 1.00 0.00 H new ATOM 0 HB2 LYS A 11 100.096 119.122 60.630 1.00 0.00 H new ATOM 0 HB3 LYS A 11 101.738 119.083 61.241 1.00 0.00 H new ATOM 0 HG2 LYS A 11 102.390 117.421 59.549 1.00 0.00 H new ATOM 0 HG3 LYS A 11 100.731 117.259 59.007 1.00 0.00 H new ATOM 0 HD2 LYS A 11 100.693 119.627 58.284 1.00 0.00 H new ATOM 0 HD3 LYS A 11 102.304 119.880 58.927 1.00 0.00 H new ATOM 0 HE2 LYS A 11 102.535 119.553 56.552 1.00 0.00 H new ATOM 0 HE3 LYS A 11 103.163 118.116 57.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 101.763 117.587 55.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 101.094 116.978 56.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 100.444 118.375 56.168 1.00 0.00 H new ATOM 204 N LEU A 12 99.064 115.405 61.847 1.00 0.00 N ATOM 205 CA LEU A 12 97.896 114.544 61.622 1.00 0.00 C ATOM 206 C LEU A 12 97.840 113.418 62.677 1.00 0.00 C ATOM 207 O LEU A 12 97.482 112.277 62.379 1.00 0.00 O ATOM 208 CB LEU A 12 97.895 114.046 60.151 1.00 0.00 C ATOM 209 CG LEU A 12 96.516 113.950 59.457 1.00 0.00 C ATOM 210 CD1 LEU A 12 95.517 113.031 60.172 1.00 0.00 C ATOM 211 CD2 LEU A 12 95.877 115.335 59.263 1.00 0.00 C ATOM 0 H LEU A 12 99.794 114.928 62.376 1.00 0.00 H new ATOM 0 HA LEU A 12 96.973 115.108 61.757 1.00 0.00 H new ATOM 0 HB2 LEU A 12 98.527 114.713 59.564 1.00 0.00 H new ATOM 0 HB3 LEU A 12 98.360 113.061 60.124 1.00 0.00 H new ATOM 0 HG LEU A 12 96.732 113.502 58.487 1.00 0.00 H new ATOM 0 HD11 LEU A 12 94.576 113.019 59.622 1.00 0.00 H new ATOM 0 HD12 LEU A 12 95.922 112.020 60.220 1.00 0.00 H new ATOM 0 HD13 LEU A 12 95.342 113.400 61.183 1.00 0.00 H new ATOM 0 HD21 LEU A 12 94.910 115.224 58.772 1.00 0.00 H new ATOM 0 HD22 LEU A 12 95.739 115.811 60.234 1.00 0.00 H new ATOM 0 HD23 LEU A 12 96.528 115.953 58.645 1.00 0.00 H new ATOM 223 N LYS A 13 98.219 113.729 63.922 1.00 0.00 N ATOM 224 CA LYS A 13 98.204 112.821 65.084 1.00 0.00 C ATOM 225 C LYS A 13 98.072 113.561 66.403 1.00 0.00 C ATOM 226 O LYS A 13 98.752 114.590 66.607 1.00 0.00 O ATOM 227 CB LYS A 13 99.444 111.901 65.072 1.00 0.00 C ATOM 228 CG LYS A 13 98.997 110.443 64.958 1.00 0.00 C ATOM 229 CD LYS A 13 100.179 109.479 64.814 1.00 0.00 C ATOM 230 CE LYS A 13 99.701 108.043 64.552 1.00 0.00 C ATOM 231 NZ LYS A 13 98.897 107.926 63.310 1.00 0.00 N1+ ATOM 232 OXT LYS A 13 97.276 113.102 67.248 1.00 0.00 O1- ATOM 0 H LYS A 13 98.560 114.660 64.162 1.00 0.00 H new ATOM 0 HA LYS A 13 97.313 112.199 64.994 1.00 0.00 H new ATOM 0 HB2 LYS A 13 100.094 112.160 64.236 1.00 0.00 H new ATOM 0 HB3 LYS A 13 100.025 112.044 65.983 1.00 0.00 H new ATOM 0 HG2 LYS A 13 98.417 110.173 65.841 1.00 0.00 H new ATOM 0 HG3 LYS A 13 98.336 110.335 64.098 1.00 0.00 H new ATOM 0 HD2 LYS A 13 100.820 109.806 63.995 1.00 0.00 H new ATOM 0 HD3 LYS A 13 100.783 109.503 65.721 1.00 0.00 H new ATOM 0 HE2 LYS A 13 100.566 107.383 64.484 1.00 0.00 H new ATOM 0 HE3 LYS A 13 99.106 107.702 65.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 98.829 106.926 63.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 97.943 108.304 63.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 99.355 108.466 62.548 1.00 0.00 H new TER 246 LYS A 13