USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=2 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 Set 1.1: A 1 TYR OH : rot 180:sc= 0.875 USER MOD Set 1.2: A 11 LYS NZ :NH3+ 164:sc= 1.01 (180deg=0) USER MOD Single : A 1 TYR N :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 96.028 109.023 70.416 1.00 0.00 N ATOM 2 CA TYR A 1 96.737 110.306 70.258 1.00 0.00 C ATOM 3 C TYR A 1 97.895 110.382 71.265 1.00 0.00 C ATOM 4 O TYR A 1 97.945 111.272 72.114 1.00 0.00 O ATOM 5 CB TYR A 1 95.721 111.461 70.365 1.00 0.00 C ATOM 6 CG TYR A 1 96.022 112.728 69.585 1.00 0.00 C ATOM 7 CD1 TYR A 1 97.092 113.566 69.950 1.00 0.00 C ATOM 8 CD2 TYR A 1 95.157 113.121 68.541 1.00 0.00 C ATOM 9 CE1 TYR A 1 97.299 114.780 69.272 1.00 0.00 C ATOM 10 CE2 TYR A 1 95.364 114.337 67.861 1.00 0.00 C ATOM 11 CZ TYR A 1 96.447 115.164 68.221 1.00 0.00 C ATOM 12 OH TYR A 1 96.671 116.339 67.581 1.00 0.00 O ATOM 0 H1 TYR A 1 95.245 108.973 69.734 1.00 0.00 H new ATOM 0 H2 TYR A 1 96.688 108.238 70.243 1.00 0.00 H new ATOM 0 H3 TYR A 1 95.651 108.952 71.382 1.00 0.00 H new ATOM 0 HA TYR A 1 97.194 110.391 69.272 1.00 0.00 H new ATOM 0 HB2 TYR A 1 94.750 111.087 70.040 1.00 0.00 H new ATOM 0 HB3 TYR A 1 95.623 111.728 71.417 1.00 0.00 H new ATOM 0 HD1 TYR A 1 97.755 113.276 70.752 1.00 0.00 H new ATOM 0 HD2 TYR A 1 94.330 112.485 68.262 1.00 0.00 H new ATOM 0 HE1 TYR A 1 98.118 115.422 69.560 1.00 0.00 H new ATOM 0 HE2 TYR A 1 94.695 114.635 67.067 1.00 0.00 H new ATOM 0 HH TYR A 1 95.999 116.462 66.879 1.00 0.00 H new ATOM 24 N GLY A 2 98.849 109.443 71.201 1.00 0.00 N ATOM 25 CA GLY A 2 99.920 109.278 72.198 1.00 0.00 C ATOM 26 C GLY A 2 100.942 110.419 72.242 1.00 0.00 C ATOM 27 O GLY A 2 101.557 110.637 73.287 1.00 0.00 O ATOM 0 H GLY A 2 98.900 108.764 70.442 1.00 0.00 H new ATOM 0 HA2 GLY A 2 99.466 109.178 73.184 1.00 0.00 H new ATOM 0 HA3 GLY A 2 100.447 108.346 71.993 1.00 0.00 H new ATOM 31 N GLY A 3 101.107 111.168 71.146 1.00 0.00 N ATOM 32 CA GLY A 3 101.857 112.429 71.081 1.00 0.00 C ATOM 33 C GLY A 3 103.233 112.362 70.412 1.00 0.00 C ATOM 34 O GLY A 3 103.838 113.415 70.209 1.00 0.00 O ATOM 0 H GLY A 3 100.707 110.903 70.246 1.00 0.00 H new ATOM 0 HA2 GLY A 3 101.251 113.161 70.547 1.00 0.00 H new ATOM 0 HA3 GLY A 3 101.987 112.803 72.096 1.00 0.00 H new ATOM 38 N PHE A 4 103.737 111.175 70.061 1.00 0.00 N ATOM 39 CA PHE A 4 105.058 110.987 69.440 1.00 0.00 C ATOM 40 C PHE A 4 105.087 109.939 68.307 1.00 0.00 C ATOM 41 O PHE A 4 106.041 109.896 67.527 1.00 0.00 O ATOM 42 CB PHE A 4 106.101 110.688 70.531 1.00 0.00 C ATOM 43 CG PHE A 4 107.497 110.543 69.962 1.00 0.00 C ATOM 44 CD1 PHE A 4 108.091 111.632 69.298 1.00 0.00 C ATOM 45 CD2 PHE A 4 108.128 109.286 69.950 1.00 0.00 C ATOM 46 CE1 PHE A 4 109.288 111.457 68.585 1.00 0.00 C ATOM 47 CE2 PHE A 4 109.331 109.115 69.245 1.00 0.00 C ATOM 48 CZ PHE A 4 109.902 110.196 68.554 1.00 0.00 C ATOM 0 H PHE A 4 103.232 110.300 70.202 1.00 0.00 H new ATOM 0 HA PHE A 4 105.310 111.923 68.942 1.00 0.00 H new ATOM 0 HB2 PHE A 4 106.093 111.490 71.269 1.00 0.00 H new ATOM 0 HB3 PHE A 4 105.826 109.771 71.053 1.00 0.00 H new ATOM 0 HD1 PHE A 4 107.625 112.605 69.337 1.00 0.00 H new ATOM 0 HD2 PHE A 4 107.689 108.455 70.481 1.00 0.00 H new ATOM 0 HE1 PHE A 4 109.734 112.290 68.062 1.00 0.00 H new ATOM 0 HE2 PHE A 4 109.817 108.151 69.234 1.00 0.00 H new ATOM 0 HZ PHE A 4 110.817 110.056 67.997 1.00 0.00 H new ATOM 58 N LEU A 5 104.008 109.177 68.081 1.00 0.00 N ATOM 59 CA LEU A 5 103.805 108.467 66.803 1.00 0.00 C ATOM 60 C LEU A 5 103.750 109.435 65.593 1.00 0.00 C ATOM 61 O LEU A 5 103.890 109.002 64.448 1.00 0.00 O ATOM 62 CB LEU A 5 102.560 107.568 66.909 1.00 0.00 C ATOM 63 CG LEU A 5 102.674 106.395 67.904 1.00 0.00 C ATOM 64 CD1 LEU A 5 101.321 105.676 67.995 1.00 0.00 C ATOM 65 CD2 LEU A 5 103.762 105.388 67.501 1.00 0.00 C ATOM 0 H LEU A 5 103.262 109.034 68.762 1.00 0.00 H new ATOM 0 HA LEU A 5 104.669 107.830 66.614 1.00 0.00 H new ATOM 0 HB2 LEU A 5 101.710 108.186 67.198 1.00 0.00 H new ATOM 0 HB3 LEU A 5 102.339 107.164 65.921 1.00 0.00 H new ATOM 0 HG LEU A 5 102.956 106.810 68.872 1.00 0.00 H new ATOM 0 HD11 LEU A 5 101.397 104.846 68.697 1.00 0.00 H new ATOM 0 HD12 LEU A 5 100.560 106.375 68.341 1.00 0.00 H new ATOM 0 HD13 LEU A 5 101.044 105.295 67.012 1.00 0.00 H new ATOM 0 HD21 LEU A 5 103.801 104.582 68.234 1.00 0.00 H new ATOM 0 HD22 LEU A 5 103.530 104.975 66.519 1.00 0.00 H new ATOM 0 HD23 LEU A 5 104.728 105.892 67.463 1.00 0.00 H new ATOM 77 N ARG A 6 103.672 110.750 65.850 1.00 0.00 N ATOM 78 CA ARG A 6 103.988 111.866 64.941 1.00 0.00 C ATOM 79 C ARG A 6 105.343 111.786 64.222 1.00 0.00 C ATOM 80 O ARG A 6 105.540 112.506 63.240 1.00 0.00 O ATOM 81 CB ARG A 6 103.976 113.174 65.747 1.00 0.00 C ATOM 82 CG ARG A 6 102.621 113.541 66.356 1.00 0.00 C ATOM 83 CD ARG A 6 101.536 113.706 65.287 1.00 0.00 C ATOM 84 NE ARG A 6 100.806 112.447 65.048 1.00 0.00 N ATOM 85 CZ ARG A 6 100.012 112.204 64.014 1.00 0.00 C ATOM 86 NH1 ARG A 6 100.026 112.938 62.932 1.00 0.00 N1+ ATOM 87 NH2 ARG A 6 99.172 111.202 64.056 1.00 0.00 N ATOM 0 H ARG A 6 103.365 111.087 66.763 1.00 0.00 H new ATOM 0 HA ARG A 6 103.226 111.818 64.163 1.00 0.00 H new ATOM 0 HB2 ARG A 6 104.710 113.097 66.549 1.00 0.00 H new ATOM 0 HB3 ARG A 6 104.299 113.988 65.097 1.00 0.00 H new ATOM 0 HG2 ARG A 6 102.319 112.767 67.062 1.00 0.00 H new ATOM 0 HG3 ARG A 6 102.717 114.468 66.921 1.00 0.00 H new ATOM 0 HD2 ARG A 6 100.834 114.480 65.598 1.00 0.00 H new ATOM 0 HD3 ARG A 6 101.991 114.044 64.356 1.00 0.00 H new ATOM 0 HE ARG A 6 100.921 111.702 65.735 1.00 0.00 H new ATOM 0 HH11 ARG A 6 100.664 113.731 62.862 1.00 0.00 H new ATOM 0 HH12 ARG A 6 99.399 112.718 62.158 1.00 0.00 H new ATOM 0 HH21 ARG A 6 99.128 110.608 64.884 1.00 0.00 H new ATOM 0 HH22 ARG A 6 98.561 111.015 63.261 1.00 0.00 H new ATOM 101 N ARG A 7 106.260 110.906 64.649 1.00 0.00 N ATOM 102 CA ARG A 7 107.483 110.561 63.905 1.00 0.00 C ATOM 103 C ARG A 7 107.194 110.019 62.486 1.00 0.00 C ATOM 104 O ARG A 7 108.078 110.031 61.633 1.00 0.00 O ATOM 105 CB ARG A 7 108.326 109.594 64.753 1.00 0.00 C ATOM 106 CG ARG A 7 109.701 109.221 64.169 1.00 0.00 C ATOM 107 CD ARG A 7 110.589 110.405 63.751 1.00 0.00 C ATOM 108 NE ARG A 7 111.008 111.253 64.880 1.00 0.00 N ATOM 109 CZ ARG A 7 111.996 110.988 65.728 1.00 0.00 C ATOM 110 NH1 ARG A 7 112.613 109.829 65.757 1.00 0.00 N1+ ATOM 111 NH2 ARG A 7 112.396 111.886 66.595 1.00 0.00 N ATOM 0 H ARG A 7 106.173 110.406 65.534 1.00 0.00 H new ATOM 0 HA ARG A 7 108.057 111.472 63.735 1.00 0.00 H new ATOM 0 HB2 ARG A 7 108.478 110.039 65.736 1.00 0.00 H new ATOM 0 HB3 ARG A 7 107.754 108.678 64.903 1.00 0.00 H new ATOM 0 HG2 ARG A 7 110.241 108.628 64.908 1.00 0.00 H new ATOM 0 HG3 ARG A 7 109.545 108.582 63.300 1.00 0.00 H new ATOM 0 HD2 ARG A 7 111.476 110.023 63.245 1.00 0.00 H new ATOM 0 HD3 ARG A 7 110.049 111.017 63.028 1.00 0.00 H new ATOM 0 HE ARG A 7 110.493 112.122 65.024 1.00 0.00 H new ATOM 0 HH11 ARG A 7 112.338 109.089 65.111 1.00 0.00 H new ATOM 0 HH12 ARG A 7 113.367 109.669 66.425 1.00 0.00 H new ATOM 0 HH21 ARG A 7 111.948 112.802 66.624 1.00 0.00 H new ATOM 0 HH22 ARG A 7 113.156 111.669 67.240 1.00 0.00 H new ATOM 125 N ILE A 8 105.949 109.626 62.189 1.00 0.00 N ATOM 126 CA ILE A 8 105.382 109.779 60.838 1.00 0.00 C ATOM 127 C ILE A 8 104.218 110.782 60.878 1.00 0.00 C ATOM 128 O ILE A 8 103.264 110.620 61.638 1.00 0.00 O ATOM 129 CB ILE A 8 105.000 108.419 60.205 1.00 0.00 C ATOM 130 CG1 ILE A 8 104.073 107.556 61.093 1.00 0.00 C ATOM 131 CG2 ILE A 8 106.293 107.671 59.832 1.00 0.00 C ATOM 132 CD1 ILE A 8 103.633 106.235 60.450 1.00 0.00 C ATOM 0 H ILE A 8 105.314 109.200 62.863 1.00 0.00 H new ATOM 0 HA ILE A 8 106.147 110.187 60.178 1.00 0.00 H new ATOM 0 HB ILE A 8 104.411 108.619 59.310 1.00 0.00 H new ATOM 0 HG12 ILE A 8 104.587 107.337 62.029 1.00 0.00 H new ATOM 0 HG13 ILE A 8 103.186 108.137 61.344 1.00 0.00 H new ATOM 0 HG21 ILE A 8 106.041 106.710 59.384 1.00 0.00 H new ATOM 0 HG22 ILE A 8 106.864 108.265 59.118 1.00 0.00 H new ATOM 0 HG23 ILE A 8 106.891 107.508 60.729 1.00 0.00 H new ATOM 0 HD11 ILE A 8 102.986 105.692 61.139 1.00 0.00 H new ATOM 0 HD12 ILE A 8 103.089 106.442 59.529 1.00 0.00 H new ATOM 0 HD13 ILE A 8 104.511 105.630 60.224 1.00 0.00 H new ATOM 144 N ARG A 9 104.320 111.829 60.058 1.00 0.00 N ATOM 145 CA ARG A 9 103.344 112.893 59.795 1.00 0.00 C ATOM 146 C ARG A 9 103.271 113.897 60.970 1.00 0.00 C ATOM 147 O ARG A 9 102.378 113.792 61.816 1.00 0.00 O ATOM 148 CB ARG A 9 101.962 112.345 59.377 1.00 0.00 C ATOM 149 CG ARG A 9 101.966 111.172 58.376 1.00 0.00 C ATOM 150 CD ARG A 9 102.935 111.285 57.189 1.00 0.00 C ATOM 151 NE ARG A 9 102.694 112.482 56.376 1.00 0.00 N ATOM 152 CZ ARG A 9 103.451 112.908 55.377 1.00 0.00 C ATOM 153 NH1 ARG A 9 104.584 112.332 55.042 1.00 0.00 N ATOM 154 NH2 ARG A 9 103.061 113.954 54.693 1.00 0.00 N1+ ATOM 0 H ARG A 9 105.168 111.969 59.508 1.00 0.00 H new ATOM 0 HA ARG A 9 103.703 113.451 58.930 1.00 0.00 H new ATOM 0 HB2 ARG A 9 101.434 112.026 60.276 1.00 0.00 H new ATOM 0 HB3 ARG A 9 101.387 113.163 58.943 1.00 0.00 H new ATOM 0 HG2 ARG A 9 102.201 110.259 58.922 1.00 0.00 H new ATOM 0 HG3 ARG A 9 100.956 111.057 57.982 1.00 0.00 H new ATOM 0 HD2 ARG A 9 103.959 111.303 57.561 1.00 0.00 H new ATOM 0 HD3 ARG A 9 102.840 110.399 56.561 1.00 0.00 H new ATOM 0 HE ARG A 9 101.868 113.037 56.601 1.00 0.00 H new ATOM 0 HH11 ARG A 9 104.915 111.519 55.561 1.00 0.00 H new ATOM 0 HH12 ARG A 9 105.132 112.698 54.263 1.00 0.00 H new ATOM 0 HH21 ARG A 9 102.189 114.424 54.934 1.00 0.00 H new ATOM 0 HH22 ARG A 9 103.630 114.298 53.919 1.00 0.00 H new ATOM 168 N PRO A 10 104.182 114.885 61.060 1.00 0.00 N ATOM 169 CA PRO A 10 104.263 115.848 62.165 1.00 0.00 C ATOM 170 C PRO A 10 103.175 116.947 62.126 1.00 0.00 C ATOM 171 O PRO A 10 103.433 118.082 62.515 1.00 0.00 O ATOM 172 CB PRO A 10 105.691 116.405 62.072 1.00 0.00 C ATOM 173 CG PRO A 10 105.976 116.379 60.576 1.00 0.00 C ATOM 174 CD PRO A 10 105.300 115.080 60.148 1.00 0.00 C ATOM 0 HA PRO A 10 104.067 115.370 63.125 1.00 0.00 H new ATOM 0 HB2 PRO A 10 105.757 117.415 62.477 1.00 0.00 H new ATOM 0 HB3 PRO A 10 106.400 115.791 62.628 1.00 0.00 H new ATOM 0 HG2 PRO A 10 105.556 117.245 60.065 1.00 0.00 H new ATOM 0 HG3 PRO A 10 107.045 116.372 60.364 1.00 0.00 H new ATOM 0 HD2 PRO A 10 104.954 115.143 59.116 1.00 0.00 H new ATOM 0 HD3 PRO A 10 105.996 114.243 60.201 1.00 0.00 H new ATOM 182 N LYS A 11 101.970 116.652 61.616 1.00 0.00 N ATOM 183 CA LYS A 11 100.824 117.576 61.476 1.00 0.00 C ATOM 184 C LYS A 11 101.097 118.816 60.591 1.00 0.00 C ATOM 185 O LYS A 11 100.281 119.744 60.534 1.00 0.00 O ATOM 186 CB LYS A 11 100.246 117.942 62.861 1.00 0.00 C ATOM 187 CG LYS A 11 99.600 116.727 63.551 1.00 0.00 C ATOM 188 CD LYS A 11 98.811 117.132 64.803 1.00 0.00 C ATOM 189 CE LYS A 11 99.732 117.518 65.964 1.00 0.00 C ATOM 190 NZ LYS A 11 98.965 118.029 67.122 1.00 0.00 N1+ ATOM 0 H LYS A 11 101.753 115.717 61.271 1.00 0.00 H new ATOM 0 HA LYS A 11 100.061 117.030 60.922 1.00 0.00 H new ATOM 0 HB2 LYS A 11 101.041 118.339 63.493 1.00 0.00 H new ATOM 0 HB3 LYS A 11 99.504 118.732 62.748 1.00 0.00 H new ATOM 0 HG2 LYS A 11 98.935 116.223 62.850 1.00 0.00 H new ATOM 0 HG3 LYS A 11 100.375 116.011 63.826 1.00 0.00 H new ATOM 0 HD2 LYS A 11 98.158 117.972 64.564 1.00 0.00 H new ATOM 0 HD3 LYS A 11 98.169 116.306 65.109 1.00 0.00 H new ATOM 0 HE2 LYS A 11 100.317 116.650 66.269 1.00 0.00 H new ATOM 0 HE3 LYS A 11 100.439 118.278 65.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 99.570 118.024 67.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 98.649 119.001 66.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 98.137 117.422 67.285 1.00 0.00 H new ATOM 204 N LEU A 12 102.244 118.849 59.911 1.00 0.00 N ATOM 205 CA LEU A 12 102.792 120.002 59.190 1.00 0.00 C ATOM 206 C LEU A 12 103.731 119.509 58.073 1.00 0.00 C ATOM 207 O LEU A 12 104.875 119.955 57.934 1.00 0.00 O ATOM 208 CB LEU A 12 103.429 120.960 60.225 1.00 0.00 C ATOM 209 CG LEU A 12 103.815 122.362 59.707 1.00 0.00 C ATOM 210 CD1 LEU A 12 102.604 123.134 59.158 1.00 0.00 C ATOM 211 CD2 LEU A 12 104.451 123.161 60.855 1.00 0.00 C ATOM 0 H LEU A 12 102.848 118.030 59.844 1.00 0.00 H new ATOM 0 HA LEU A 12 102.025 120.579 58.674 1.00 0.00 H new ATOM 0 HB2 LEU A 12 102.732 121.081 61.055 1.00 0.00 H new ATOM 0 HB3 LEU A 12 104.324 120.485 60.627 1.00 0.00 H new ATOM 0 HG LEU A 12 104.521 122.233 58.886 1.00 0.00 H new ATOM 0 HD11 LEU A 12 102.926 124.114 58.806 1.00 0.00 H new ATOM 0 HD12 LEU A 12 102.163 122.578 58.331 1.00 0.00 H new ATOM 0 HD13 LEU A 12 101.863 123.258 59.948 1.00 0.00 H new ATOM 0 HD21 LEU A 12 104.727 124.153 60.498 1.00 0.00 H new ATOM 0 HD22 LEU A 12 103.736 123.255 61.672 1.00 0.00 H new ATOM 0 HD23 LEU A 12 105.342 122.642 61.210 1.00 0.00 H new ATOM 223 N LYS A 13 103.248 118.512 57.325 1.00 0.00 N ATOM 224 CA LYS A 13 103.924 117.792 56.235 1.00 0.00 C ATOM 225 C LYS A 13 102.900 117.007 55.429 1.00 0.00 C ATOM 226 O LYS A 13 102.903 117.131 54.186 1.00 0.00 O ATOM 227 CB LYS A 13 105.011 116.868 56.809 1.00 0.00 C ATOM 228 CG LYS A 13 105.955 116.320 55.727 1.00 0.00 C ATOM 229 CD LYS A 13 107.046 115.404 56.296 1.00 0.00 C ATOM 230 CE LYS A 13 107.957 116.132 57.291 1.00 0.00 C ATOM 231 NZ LYS A 13 109.124 115.314 57.689 1.00 0.00 N1+ ATOM 232 OXT LYS A 13 102.083 116.281 56.040 1.00 0.00 O1- ATOM 0 H LYS A 13 102.303 118.159 57.475 1.00 0.00 H new ATOM 0 HA LYS A 13 104.409 118.506 55.570 1.00 0.00 H new ATOM 0 HB2 LYS A 13 105.593 117.415 57.550 1.00 0.00 H new ATOM 0 HB3 LYS A 13 104.537 116.035 57.328 1.00 0.00 H new ATOM 0 HG2 LYS A 13 105.373 115.768 54.989 1.00 0.00 H new ATOM 0 HG3 LYS A 13 106.424 117.154 55.204 1.00 0.00 H new ATOM 0 HD2 LYS A 13 106.580 114.551 56.790 1.00 0.00 H new ATOM 0 HD3 LYS A 13 107.648 115.008 55.478 1.00 0.00 H new ATOM 0 HE2 LYS A 13 108.305 117.064 56.846 1.00 0.00 H new ATOM 0 HE3 LYS A 13 107.383 116.397 58.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 109.709 115.849 58.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 108.795 114.435 58.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 109.689 115.082 56.847 1.00 0.00 H new TER 246 LYS A 13