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 Single : A 1 TYR N :NH3+ -127:sc= 1.08 (180deg=-0.165) 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 1 100.186 110.212 74.499 1.00 0.00 N ATOM 2 CA TYR A 1 99.319 109.307 73.734 1.00 0.00 C ATOM 3 C TYR A 1 99.030 109.924 72.369 1.00 0.00 C ATOM 4 O TYR A 1 98.207 110.830 72.252 1.00 0.00 O ATOM 5 CB TYR A 1 98.052 108.942 74.532 1.00 0.00 C ATOM 6 CG TYR A 1 97.339 110.114 75.188 1.00 0.00 C ATOM 7 CD1 TYR A 1 97.763 110.585 76.447 1.00 0.00 C ATOM 8 CD2 TYR A 1 96.274 110.758 74.526 1.00 0.00 C ATOM 9 CE1 TYR A 1 97.168 111.729 77.009 1.00 0.00 C ATOM 10 CE2 TYR A 1 95.689 111.913 75.076 1.00 0.00 C ATOM 11 CZ TYR A 1 96.146 112.412 76.313 1.00 0.00 C ATOM 12 OH TYR A 1 95.616 113.553 76.828 1.00 0.00 O ATOM 0 H1 TYR A 1 101.020 109.691 74.837 1.00 0.00 H new ATOM 0 H2 TYR A 1 100.492 110.997 73.890 1.00 0.00 H new ATOM 0 H3 TYR A 1 99.661 110.590 75.313 1.00 0.00 H new ATOM 0 HA TYR A 1 99.828 108.359 73.560 1.00 0.00 H new ATOM 0 HB2 TYR A 1 97.353 108.441 73.863 1.00 0.00 H new ATOM 0 HB3 TYR A 1 98.324 108.224 75.306 1.00 0.00 H new ATOM 0 HD1 TYR A 1 98.546 110.067 76.981 1.00 0.00 H new ATOM 0 HD2 TYR A 1 95.905 110.362 73.591 1.00 0.00 H new ATOM 0 HE1 TYR A 1 97.493 112.086 77.975 1.00 0.00 H new ATOM 0 HE2 TYR A 1 94.891 112.417 74.551 1.00 0.00 H new ATOM 0 HH TYR A 1 94.926 113.895 76.223 1.00 0.00 H new ATOM 24 N GLY A 2 99.724 109.481 71.315 1.00 0.00 N ATOM 25 CA GLY A 2 99.521 109.980 69.945 1.00 0.00 C ATOM 26 C GLY A 2 100.143 111.352 69.651 1.00 0.00 C ATOM 27 O GLY A 2 99.722 112.004 68.697 1.00 0.00 O ATOM 0 H GLY A 2 100.446 108.764 71.385 1.00 0.00 H new ATOM 0 HA2 GLY A 2 99.935 109.254 69.246 1.00 0.00 H new ATOM 0 HA3 GLY A 2 98.450 110.035 69.750 1.00 0.00 H new ATOM 31 N GLY A 3 101.103 111.808 70.464 1.00 0.00 N ATOM 32 CA GLY A 3 101.799 113.091 70.317 1.00 0.00 C ATOM 33 C GLY A 3 103.157 112.914 69.643 1.00 0.00 C ATOM 34 O GLY A 3 103.311 113.250 68.470 1.00 0.00 O ATOM 0 H GLY A 3 101.428 111.275 71.271 1.00 0.00 H new ATOM 0 HA2 GLY A 3 101.186 113.774 69.729 1.00 0.00 H new ATOM 0 HA3 GLY A 3 101.934 113.548 71.297 1.00 0.00 H new ATOM 38 N PHE A 4 104.133 112.352 70.362 1.00 0.00 N ATOM 39 CA PHE A 4 105.441 111.978 69.807 1.00 0.00 C ATOM 40 C PHE A 4 105.328 110.827 68.791 1.00 0.00 C ATOM 41 O PHE A 4 106.123 110.745 67.857 1.00 0.00 O ATOM 42 CB PHE A 4 106.386 111.613 70.961 1.00 0.00 C ATOM 43 CG PHE A 4 107.784 111.239 70.507 1.00 0.00 C ATOM 44 CD1 PHE A 4 108.687 112.243 70.106 1.00 0.00 C ATOM 45 CD2 PHE A 4 108.175 109.887 70.446 1.00 0.00 C ATOM 46 CE1 PHE A 4 109.971 111.896 69.649 1.00 0.00 C ATOM 47 CE2 PHE A 4 109.460 109.544 69.988 1.00 0.00 C ATOM 48 CZ PHE A 4 110.358 110.547 69.588 1.00 0.00 C ATOM 0 H PHE A 4 104.038 112.141 71.355 1.00 0.00 H new ATOM 0 HA PHE A 4 105.847 112.829 69.260 1.00 0.00 H new ATOM 0 HB2 PHE A 4 106.450 112.457 71.648 1.00 0.00 H new ATOM 0 HB3 PHE A 4 105.959 110.780 71.519 1.00 0.00 H new ATOM 0 HD1 PHE A 4 108.393 113.281 70.150 1.00 0.00 H new ATOM 0 HD2 PHE A 4 107.487 109.113 70.751 1.00 0.00 H new ATOM 0 HE1 PHE A 4 110.661 112.669 69.344 1.00 0.00 H new ATOM 0 HE2 PHE A 4 109.757 108.507 69.944 1.00 0.00 H new ATOM 0 HZ PHE A 4 111.343 110.282 69.234 1.00 0.00 H new ATOM 58 N LEU A 5 104.292 109.984 68.916 1.00 0.00 N ATOM 59 CA LEU A 5 103.980 108.919 67.954 1.00 0.00 C ATOM 60 C LEU A 5 103.668 109.426 66.531 1.00 0.00 C ATOM 61 O LEU A 5 103.632 108.605 65.614 1.00 0.00 O ATOM 62 CB LEU A 5 102.844 108.033 68.496 1.00 0.00 C ATOM 63 CG LEU A 5 103.133 107.320 69.836 1.00 0.00 C ATOM 64 CD1 LEU A 5 101.918 106.470 70.229 1.00 0.00 C ATOM 65 CD2 LEU A 5 104.387 106.434 69.784 1.00 0.00 C ATOM 0 H LEU A 5 103.639 110.024 69.699 1.00 0.00 H new ATOM 0 HA LEU A 5 104.887 108.323 67.849 1.00 0.00 H new ATOM 0 HB2 LEU A 5 101.954 108.650 68.618 1.00 0.00 H new ATOM 0 HB3 LEU A 5 102.608 107.277 67.747 1.00 0.00 H new ATOM 0 HG LEU A 5 103.321 108.093 70.581 1.00 0.00 H new ATOM 0 HD11 LEU A 5 102.118 105.965 71.174 1.00 0.00 H new ATOM 0 HD12 LEU A 5 101.044 107.113 70.338 1.00 0.00 H new ATOM 0 HD13 LEU A 5 101.727 105.727 69.454 1.00 0.00 H new ATOM 0 HD21 LEU A 5 104.538 105.960 70.754 1.00 0.00 H new ATOM 0 HD22 LEU A 5 104.259 105.666 69.021 1.00 0.00 H new ATOM 0 HD23 LEU A 5 105.255 107.046 69.540 1.00 0.00 H new ATOM 77 N ARG A 6 103.520 110.743 66.308 1.00 0.00 N ATOM 78 CA ARG A 6 103.613 111.356 64.974 1.00 0.00 C ATOM 79 C ARG A 6 105.066 111.336 64.468 1.00 0.00 C ATOM 80 O ARG A 6 105.757 112.357 64.445 1.00 0.00 O ATOM 81 CB ARG A 6 103.043 112.784 64.965 1.00 0.00 C ATOM 82 CG ARG A 6 101.532 112.831 65.217 1.00 0.00 C ATOM 83 CD ARG A 6 100.998 114.220 64.849 1.00 0.00 C ATOM 84 NE ARG A 6 99.540 114.290 65.009 1.00 0.00 N ATOM 85 CZ ARG A 6 98.871 114.669 66.088 1.00 0.00 C ATOM 86 NH1 ARG A 6 99.464 115.121 67.169 1.00 0.00 N1+ ATOM 87 NH2 ARG A 6 97.561 114.597 66.096 1.00 0.00 N ATOM 0 H ARG A 6 103.332 111.415 67.052 1.00 0.00 H new ATOM 0 HA ARG A 6 103.005 110.761 64.292 1.00 0.00 H new ATOM 0 HB2 ARG A 6 103.551 113.376 65.727 1.00 0.00 H new ATOM 0 HB3 ARG A 6 103.259 113.249 64.003 1.00 0.00 H new ATOM 0 HG2 ARG A 6 101.029 112.067 64.624 1.00 0.00 H new ATOM 0 HG3 ARG A 6 101.320 112.613 66.264 1.00 0.00 H new ATOM 0 HD2 ARG A 6 101.472 114.973 65.479 1.00 0.00 H new ATOM 0 HD3 ARG A 6 101.265 114.453 63.818 1.00 0.00 H new ATOM 0 HE ARG A 6 98.981 114.017 64.201 1.00 0.00 H new ATOM 0 HH11 ARG A 6 100.481 115.192 67.201 1.00 0.00 H new ATOM 0 HH12 ARG A 6 98.908 115.401 67.977 1.00 0.00 H new ATOM 0 HH21 ARG A 6 97.064 114.251 65.275 1.00 0.00 H new ATOM 0 HH22 ARG A 6 97.039 114.887 66.923 1.00 0.00 H new ATOM 101 N ARG A 7 105.539 110.153 64.079 1.00 0.00 N ATOM 102 CA ARG A 7 106.916 109.859 63.662 1.00 0.00 C ATOM 103 C ARG A 7 107.150 110.039 62.151 1.00 0.00 C ATOM 104 O ARG A 7 108.260 109.780 61.687 1.00 0.00 O ATOM 105 CB ARG A 7 107.268 108.421 64.088 1.00 0.00 C ATOM 106 CG ARG A 7 107.225 108.222 65.615 1.00 0.00 C ATOM 107 CD ARG A 7 107.659 106.823 66.071 1.00 0.00 C ATOM 108 NE ARG A 7 106.875 105.748 65.435 1.00 0.00 N ATOM 109 CZ ARG A 7 107.281 104.924 64.477 1.00 0.00 C ATOM 110 NH1 ARG A 7 108.462 104.988 63.912 1.00 0.00 N1+ ATOM 111 NH2 ARG A 7 106.488 103.977 64.045 1.00 0.00 N ATOM 0 H ARG A 7 104.942 109.327 64.043 1.00 0.00 H new ATOM 0 HA ARG A 7 107.568 110.580 64.155 1.00 0.00 H new ATOM 0 HB2 ARG A 7 106.572 107.727 63.616 1.00 0.00 H new ATOM 0 HB3 ARG A 7 108.264 108.172 63.722 1.00 0.00 H new ATOM 0 HG2 ARG A 7 107.870 108.964 66.087 1.00 0.00 H new ATOM 0 HG3 ARG A 7 106.211 108.410 65.968 1.00 0.00 H new ATOM 0 HD2 ARG A 7 108.715 106.682 65.841 1.00 0.00 H new ATOM 0 HD3 ARG A 7 107.556 106.750 67.154 1.00 0.00 H new ATOM 0 HE ARG A 7 105.918 105.625 65.767 1.00 0.00 H new ATOM 0 HH11 ARG A 7 109.129 105.702 64.205 1.00 0.00 H new ATOM 0 HH12 ARG A 7 108.714 104.324 63.180 1.00 0.00 H new ATOM 0 HH21 ARG A 7 105.556 103.871 64.445 1.00 0.00 H new ATOM 0 HH22 ARG A 7 106.802 103.345 63.309 1.00 0.00 H new ATOM 125 N ILE A 8 106.128 110.428 61.375 1.00 0.00 N ATOM 126 CA ILE A 8 106.149 110.538 59.897 1.00 0.00 C ATOM 127 C ILE A 8 106.291 109.135 59.263 1.00 0.00 C ATOM 128 O ILE A 8 106.970 108.942 58.254 1.00 0.00 O ATOM 129 CB ILE A 8 107.182 111.591 59.393 1.00 0.00 C ATOM 130 CG1 ILE A 8 107.272 112.870 60.269 1.00 0.00 C ATOM 131 CG2 ILE A 8 106.874 112.021 57.943 1.00 0.00 C ATOM 132 CD1 ILE A 8 105.962 113.649 60.463 1.00 0.00 C ATOM 0 H ILE A 8 105.224 110.687 61.770 1.00 0.00 H new ATOM 0 HA ILE A 8 105.192 110.934 59.556 1.00 0.00 H new ATOM 0 HB ILE A 8 108.143 111.081 59.455 1.00 0.00 H new ATOM 0 HG12 ILE A 8 107.652 112.588 61.251 1.00 0.00 H new ATOM 0 HG13 ILE A 8 108.007 113.540 59.823 1.00 0.00 H new ATOM 0 HG21 ILE A 8 107.610 112.756 57.617 1.00 0.00 H new ATOM 0 HG22 ILE A 8 106.916 111.150 57.289 1.00 0.00 H new ATOM 0 HG23 ILE A 8 105.878 112.461 57.898 1.00 0.00 H new ATOM 0 HD11 ILE A 8 106.147 114.521 61.091 1.00 0.00 H new ATOM 0 HD12 ILE A 8 105.585 113.974 59.493 1.00 0.00 H new ATOM 0 HD13 ILE A 8 105.224 113.006 60.943 1.00 0.00 H new ATOM 144 N ARG A 9 105.703 108.126 59.924 1.00 0.00 N ATOM 145 CA ARG A 9 105.675 106.701 59.563 1.00 0.00 C ATOM 146 C ARG A 9 104.207 106.271 59.382 1.00 0.00 C ATOM 147 O ARG A 9 103.587 105.776 60.331 1.00 0.00 O ATOM 148 CB ARG A 9 106.438 105.879 60.640 1.00 0.00 C ATOM 149 CG ARG A 9 107.931 105.620 60.334 1.00 0.00 C ATOM 150 CD ARG A 9 108.616 106.849 59.742 1.00 0.00 C ATOM 151 NE ARG A 9 110.026 106.687 59.392 1.00 0.00 N ATOM 152 CZ ARG A 9 110.636 107.463 58.504 1.00 0.00 C ATOM 153 NH1 ARG A 9 109.996 108.417 57.856 1.00 0.00 N1+ ATOM 154 NH2 ARG A 9 111.907 107.289 58.232 1.00 0.00 N ATOM 0 H ARG A 9 105.196 108.299 60.792 1.00 0.00 H new ATOM 0 HA ARG A 9 106.185 106.515 58.618 1.00 0.00 H new ATOM 0 HB2 ARG A 9 106.364 106.402 61.593 1.00 0.00 H new ATOM 0 HB3 ARG A 9 105.937 104.919 60.764 1.00 0.00 H new ATOM 0 HG2 ARG A 9 108.443 105.326 61.250 1.00 0.00 H new ATOM 0 HG3 ARG A 9 108.019 104.786 59.638 1.00 0.00 H new ATOM 0 HD2 ARG A 9 108.071 107.149 58.847 1.00 0.00 H new ATOM 0 HD3 ARG A 9 108.531 107.668 60.456 1.00 0.00 H new ATOM 0 HE ARG A 9 110.562 105.949 59.848 1.00 0.00 H new ATOM 0 HH11 ARG A 9 109.004 108.575 58.031 1.00 0.00 H new ATOM 0 HH12 ARG A 9 110.493 108.996 57.180 1.00 0.00 H new ATOM 0 HH21 ARG A 9 112.433 106.554 58.704 1.00 0.00 H new ATOM 0 HH22 ARG A 9 112.369 107.889 57.549 1.00 0.00 H new ATOM 168 N PRO A 10 103.620 106.456 58.178 1.00 0.00 N ATOM 169 CA PRO A 10 102.211 106.175 57.892 1.00 0.00 C ATOM 170 C PRO A 10 101.975 104.685 57.580 1.00 0.00 C ATOM 171 O PRO A 10 101.257 104.347 56.645 1.00 0.00 O ATOM 172 CB PRO A 10 101.867 107.116 56.728 1.00 0.00 C ATOM 173 CG PRO A 10 103.167 107.135 55.928 1.00 0.00 C ATOM 174 CD PRO A 10 104.231 107.111 57.025 1.00 0.00 C ATOM 0 HA PRO A 10 101.559 106.357 58.746 1.00 0.00 H new ATOM 0 HB2 PRO A 10 101.031 106.742 56.137 1.00 0.00 H new ATOM 0 HB3 PRO A 10 101.590 108.111 57.078 1.00 0.00 H new ATOM 0 HG2 PRO A 10 103.248 106.274 55.265 1.00 0.00 H new ATOM 0 HG3 PRO A 10 103.247 108.026 55.305 1.00 0.00 H new ATOM 0 HD2 PRO A 10 105.117 106.569 56.695 1.00 0.00 H new ATOM 0 HD3 PRO A 10 104.551 108.122 57.277 1.00 0.00 H new ATOM 182 N LYS A 11 102.636 103.782 58.319 1.00 0.00 N ATOM 183 CA LYS A 11 102.567 102.318 58.162 1.00 0.00 C ATOM 184 C LYS A 11 103.087 101.825 56.789 1.00 0.00 C ATOM 185 O LYS A 11 102.813 100.699 56.366 1.00 0.00 O ATOM 186 CB LYS A 11 101.164 101.782 58.539 1.00 0.00 C ATOM 187 CG LYS A 11 100.835 101.873 60.041 1.00 0.00 C ATOM 188 CD LYS A 11 100.439 103.264 60.554 1.00 0.00 C ATOM 189 CE LYS A 11 100.091 103.185 62.043 1.00 0.00 C ATOM 190 NZ LYS A 11 99.723 104.512 62.578 1.00 0.00 N1+ ATOM 0 H LYS A 11 103.261 104.062 59.075 1.00 0.00 H new ATOM 0 HA LYS A 11 103.264 101.880 58.877 1.00 0.00 H new ATOM 0 HB2 LYS A 11 100.412 102.339 57.980 1.00 0.00 H new ATOM 0 HB3 LYS A 11 101.089 100.741 58.225 1.00 0.00 H new ATOM 0 HG2 LYS A 11 100.021 101.181 60.258 1.00 0.00 H new ATOM 0 HG3 LYS A 11 101.703 101.532 60.605 1.00 0.00 H new ATOM 0 HD2 LYS A 11 101.258 103.966 60.399 1.00 0.00 H new ATOM 0 HD3 LYS A 11 99.585 103.641 59.991 1.00 0.00 H new ATOM 0 HE2 LYS A 11 99.265 102.489 62.189 1.00 0.00 H new ATOM 0 HE3 LYS A 11 100.942 102.790 62.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 99.492 104.427 63.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 100.521 105.168 62.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 98.896 104.876 62.064 1.00 0.00 H new ATOM 204 N LEU A 12 103.846 102.675 56.085 1.00 0.00 N ATOM 205 CA LEU A 12 104.459 102.447 54.762 1.00 0.00 C ATOM 206 C LEU A 12 105.960 102.812 54.739 1.00 0.00 C ATOM 207 O LEU A 12 106.569 102.882 53.672 1.00 0.00 O ATOM 208 CB LEU A 12 103.669 103.255 53.708 1.00 0.00 C ATOM 209 CG LEU A 12 102.199 102.828 53.509 1.00 0.00 C ATOM 210 CD1 LEU A 12 101.502 103.825 52.573 1.00 0.00 C ATOM 211 CD2 LEU A 12 102.085 101.411 52.924 1.00 0.00 C ATOM 0 H LEU A 12 104.065 103.604 56.445 1.00 0.00 H new ATOM 0 HA LEU A 12 104.407 101.383 54.530 1.00 0.00 H new ATOM 0 HB2 LEU A 12 103.688 104.307 53.993 1.00 0.00 H new ATOM 0 HB3 LEU A 12 104.185 103.174 52.752 1.00 0.00 H new ATOM 0 HG LEU A 12 101.718 102.823 54.487 1.00 0.00 H new ATOM 0 HD11 LEU A 12 100.464 103.526 52.431 1.00 0.00 H new ATOM 0 HD12 LEU A 12 101.535 104.822 53.013 1.00 0.00 H new ATOM 0 HD13 LEU A 12 102.011 103.837 51.609 1.00 0.00 H new ATOM 0 HD21 LEU A 12 101.033 101.152 52.801 1.00 0.00 H new ATOM 0 HD22 LEU A 12 102.583 101.376 51.955 1.00 0.00 H new ATOM 0 HD23 LEU A 12 102.557 100.699 53.601 1.00 0.00 H new ATOM 223 N LYS A 13 106.550 103.070 55.911 1.00 0.00 N ATOM 224 CA LYS A 13 107.957 103.439 56.135 1.00 0.00 C ATOM 225 C LYS A 13 108.646 102.482 57.098 1.00 0.00 C ATOM 226 O LYS A 13 109.824 102.162 56.833 1.00 0.00 O ATOM 227 CB LYS A 13 108.018 104.882 56.672 1.00 0.00 C ATOM 228 CG LYS A 13 107.923 105.976 55.594 1.00 0.00 C ATOM 229 CD LYS A 13 109.046 105.940 54.546 1.00 0.00 C ATOM 230 CE LYS A 13 110.434 105.849 55.193 1.00 0.00 C ATOM 231 NZ LYS A 13 111.503 105.757 54.181 1.00 0.00 N1+ ATOM 232 OXT LYS A 13 108.043 102.071 58.118 1.00 0.00 O1- ATOM 0 H LYS A 13 106.027 103.025 56.785 1.00 0.00 H new ATOM 0 HA LYS A 13 108.488 103.374 55.186 1.00 0.00 H new ATOM 0 HB2 LYS A 13 107.207 105.024 57.386 1.00 0.00 H new ATOM 0 HB3 LYS A 13 108.951 105.012 57.220 1.00 0.00 H new ATOM 0 HG2 LYS A 13 106.964 105.883 55.084 1.00 0.00 H new ATOM 0 HG3 LYS A 13 107.931 106.951 56.082 1.00 0.00 H new ATOM 0 HD2 LYS A 13 108.898 105.086 53.885 1.00 0.00 H new ATOM 0 HD3 LYS A 13 108.993 106.835 53.927 1.00 0.00 H new ATOM 0 HE2 LYS A 13 110.601 106.725 55.820 1.00 0.00 H new ATOM 0 HE3 LYS A 13 110.475 104.977 55.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 112.426 105.697 54.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 111.357 104.908 53.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 111.480 106.601 53.574 1.00 0.00 H new TER 246 LYS A 13