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+ -173:sc= 1.18 (180deg=1.14) 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 95.734 109.213 66.693 1.00 0.00 N ATOM 2 CA TYR A 1 96.091 108.913 68.090 1.00 0.00 C ATOM 3 C TYR A 1 97.575 108.564 68.170 1.00 0.00 C ATOM 4 O TYR A 1 97.977 107.398 68.174 1.00 0.00 O ATOM 5 CB TYR A 1 95.176 107.823 68.663 1.00 0.00 C ATOM 6 CG TYR A 1 95.422 107.522 70.127 1.00 0.00 C ATOM 7 CD1 TYR A 1 94.909 108.381 71.116 1.00 0.00 C ATOM 8 CD2 TYR A 1 96.182 106.396 70.498 1.00 0.00 C ATOM 9 CE1 TYR A 1 95.189 108.136 72.474 1.00 0.00 C ATOM 10 CE2 TYR A 1 96.472 106.153 71.853 1.00 0.00 C ATOM 11 CZ TYR A 1 95.991 107.035 72.844 1.00 0.00 C ATOM 12 OH TYR A 1 96.338 106.869 74.148 1.00 0.00 O ATOM 0 H1 TYR A 1 94.756 109.565 66.652 1.00 0.00 H new ATOM 0 H2 TYR A 1 96.379 109.938 66.318 1.00 0.00 H new ATOM 0 H3 TYR A 1 95.815 108.348 66.121 1.00 0.00 H new ATOM 0 HA TYR A 1 95.932 109.792 68.715 1.00 0.00 H new ATOM 0 HB2 TYR A 1 94.138 108.129 68.535 1.00 0.00 H new ATOM 0 HB3 TYR A 1 95.312 106.908 68.086 1.00 0.00 H new ATOM 0 HD1 TYR A 1 94.301 109.228 70.834 1.00 0.00 H new ATOM 0 HD2 TYR A 1 96.543 105.717 69.740 1.00 0.00 H new ATOM 0 HE1 TYR A 1 94.790 108.792 73.234 1.00 0.00 H new ATOM 0 HE2 TYR A 1 97.062 105.293 72.134 1.00 0.00 H new ATOM 0 HH TYR A 1 96.890 106.065 74.240 1.00 0.00 H new ATOM 24 N GLY A 2 98.428 109.588 68.196 1.00 0.00 N ATOM 25 CA GLY A 2 99.870 109.458 68.006 1.00 0.00 C ATOM 26 C GLY A 2 100.667 110.644 68.525 1.00 0.00 C ATOM 27 O GLY A 2 101.353 111.295 67.740 1.00 0.00 O ATOM 0 H GLY A 2 98.128 110.550 68.353 1.00 0.00 H new ATOM 0 HA2 GLY A 2 100.213 108.554 68.509 1.00 0.00 H new ATOM 0 HA3 GLY A 2 100.077 109.330 66.943 1.00 0.00 H new ATOM 31 N GLY A 3 100.599 110.922 69.829 1.00 0.00 N ATOM 32 CA GLY A 3 101.259 112.072 70.459 1.00 0.00 C ATOM 33 C GLY A 3 102.781 112.123 70.268 1.00 0.00 C ATOM 34 O GLY A 3 103.326 113.217 70.134 1.00 0.00 O ATOM 0 H GLY A 3 100.076 110.346 70.489 1.00 0.00 H new ATOM 0 HA2 GLY A 3 100.825 112.988 70.057 1.00 0.00 H new ATOM 0 HA3 GLY A 3 101.041 112.058 71.527 1.00 0.00 H new ATOM 38 N PHE A 4 103.449 110.966 70.175 1.00 0.00 N ATOM 39 CA PHE A 4 104.856 110.841 69.756 1.00 0.00 C ATOM 40 C PHE A 4 105.033 109.946 68.512 1.00 0.00 C ATOM 41 O PHE A 4 106.040 110.040 67.807 1.00 0.00 O ATOM 42 CB PHE A 4 105.695 110.351 70.945 1.00 0.00 C ATOM 43 CG PHE A 4 107.197 110.429 70.732 1.00 0.00 C ATOM 44 CD1 PHE A 4 107.808 111.664 70.441 1.00 0.00 C ATOM 45 CD2 PHE A 4 107.992 109.270 70.834 1.00 0.00 C ATOM 46 CE1 PHE A 4 109.197 111.738 70.230 1.00 0.00 C ATOM 47 CE2 PHE A 4 109.381 109.344 70.623 1.00 0.00 C ATOM 48 CZ PHE A 4 109.983 110.576 70.317 1.00 0.00 C ATOM 0 H PHE A 4 103.018 110.068 70.394 1.00 0.00 H new ATOM 0 HA PHE A 4 105.211 111.825 69.451 1.00 0.00 H new ATOM 0 HB2 PHE A 4 105.435 110.940 71.824 1.00 0.00 H new ATOM 0 HB3 PHE A 4 105.425 109.318 71.162 1.00 0.00 H new ATOM 0 HD1 PHE A 4 107.207 112.559 70.379 1.00 0.00 H new ATOM 0 HD2 PHE A 4 107.534 108.322 71.075 1.00 0.00 H new ATOM 0 HE1 PHE A 4 109.659 112.687 70.001 1.00 0.00 H new ATOM 0 HE2 PHE A 4 109.986 108.452 70.696 1.00 0.00 H new ATOM 0 HZ PHE A 4 111.048 110.630 70.149 1.00 0.00 H new ATOM 58 N LEU A 5 104.017 109.154 68.146 1.00 0.00 N ATOM 59 CA LEU A 5 103.912 108.491 66.832 1.00 0.00 C ATOM 60 C LEU A 5 103.720 109.502 65.676 1.00 0.00 C ATOM 61 O LEU A 5 103.791 109.129 64.504 1.00 0.00 O ATOM 62 CB LEU A 5 102.807 107.423 66.908 1.00 0.00 C ATOM 63 CG LEU A 5 103.158 106.268 67.875 1.00 0.00 C ATOM 64 CD1 LEU A 5 101.904 105.565 68.413 1.00 0.00 C ATOM 65 CD2 LEU A 5 104.088 105.262 67.188 1.00 0.00 C ATOM 0 H LEU A 5 103.230 108.950 68.762 1.00 0.00 H new ATOM 0 HA LEU A 5 104.852 107.993 66.597 1.00 0.00 H new ATOM 0 HB2 LEU A 5 101.877 107.891 67.230 1.00 0.00 H new ATOM 0 HB3 LEU A 5 102.631 107.017 65.912 1.00 0.00 H new ATOM 0 HG LEU A 5 103.675 106.703 68.730 1.00 0.00 H new ATOM 0 HD11 LEU A 5 102.199 104.761 69.088 1.00 0.00 H new ATOM 0 HD12 LEU A 5 101.287 106.284 68.952 1.00 0.00 H new ATOM 0 HD13 LEU A 5 101.334 105.150 67.581 1.00 0.00 H new ATOM 0 HD21 LEU A 5 104.326 104.455 67.881 1.00 0.00 H new ATOM 0 HD22 LEU A 5 103.593 104.851 66.308 1.00 0.00 H new ATOM 0 HD23 LEU A 5 105.007 105.764 66.886 1.00 0.00 H new ATOM 77 N ARG A 6 103.619 110.800 66.008 1.00 0.00 N ATOM 78 CA ARG A 6 103.898 111.991 65.184 1.00 0.00 C ATOM 79 C ARG A 6 105.154 111.860 64.295 1.00 0.00 C ATOM 80 O ARG A 6 105.222 112.490 63.241 1.00 0.00 O ATOM 81 CB ARG A 6 104.048 113.183 66.158 1.00 0.00 C ATOM 82 CG ARG A 6 104.188 114.590 65.542 1.00 0.00 C ATOM 83 CD ARG A 6 102.870 115.239 65.087 1.00 0.00 C ATOM 84 NE ARG A 6 102.210 114.494 64.005 1.00 0.00 N ATOM 85 CZ ARG A 6 102.561 114.483 62.726 1.00 0.00 C ATOM 86 NH1 ARG A 6 103.480 115.278 62.231 1.00 0.00 N1+ ATOM 87 NH2 ARG A 6 102.001 113.639 61.894 1.00 0.00 N ATOM 0 H ARG A 6 103.313 111.068 66.943 1.00 0.00 H new ATOM 0 HA ARG A 6 103.074 112.130 64.484 1.00 0.00 H new ATOM 0 HB2 ARG A 6 103.181 113.189 66.819 1.00 0.00 H new ATOM 0 HB3 ARG A 6 104.923 113.000 66.782 1.00 0.00 H new ATOM 0 HG2 ARG A 6 104.663 115.244 66.273 1.00 0.00 H new ATOM 0 HG3 ARG A 6 104.859 114.529 64.685 1.00 0.00 H new ATOM 0 HD2 ARG A 6 102.193 115.310 65.938 1.00 0.00 H new ATOM 0 HD3 ARG A 6 103.069 116.257 64.752 1.00 0.00 H new ATOM 0 HE ARG A 6 101.401 113.929 64.264 1.00 0.00 H new ATOM 0 HH11 ARG A 6 103.960 115.943 62.838 1.00 0.00 H new ATOM 0 HH12 ARG A 6 103.715 115.231 61.239 1.00 0.00 H new ATOM 0 HH21 ARG A 6 101.292 112.987 62.229 1.00 0.00 H new ATOM 0 HH22 ARG A 6 102.274 113.634 60.911 1.00 0.00 H new ATOM 101 N ARG A 7 106.092 110.977 64.670 1.00 0.00 N ATOM 102 CA ARG A 7 107.287 110.481 63.958 1.00 0.00 C ATOM 103 C ARG A 7 107.028 109.850 62.557 1.00 0.00 C ATOM 104 O ARG A 7 107.733 108.936 62.139 1.00 0.00 O ATOM 105 CB ARG A 7 107.967 109.505 64.952 1.00 0.00 C ATOM 106 CG ARG A 7 109.385 108.969 64.682 1.00 0.00 C ATOM 107 CD ARG A 7 110.487 110.033 64.592 1.00 0.00 C ATOM 108 NE ARG A 7 110.427 110.814 63.348 1.00 0.00 N ATOM 109 CZ ARG A 7 110.875 110.445 62.156 1.00 0.00 C ATOM 110 NH1 ARG A 7 111.427 109.276 61.937 1.00 0.00 N1+ ATOM 111 NH2 ARG A 7 110.757 111.278 61.152 1.00 0.00 N ATOM 0 H ARG A 7 106.026 110.540 65.589 1.00 0.00 H new ATOM 0 HA ARG A 7 107.930 111.319 63.689 1.00 0.00 H new ATOM 0 HB2 ARG A 7 107.991 110.001 65.922 1.00 0.00 H new ATOM 0 HB3 ARG A 7 107.311 108.640 65.052 1.00 0.00 H new ATOM 0 HG2 ARG A 7 109.646 108.267 65.474 1.00 0.00 H new ATOM 0 HG3 ARG A 7 109.370 108.406 63.749 1.00 0.00 H new ATOM 0 HD2 ARG A 7 110.404 110.708 65.444 1.00 0.00 H new ATOM 0 HD3 ARG A 7 111.460 109.548 64.664 1.00 0.00 H new ATOM 0 HE ARG A 7 109.996 111.736 63.408 1.00 0.00 H new ATOM 0 HH11 ARG A 7 111.526 108.608 62.701 1.00 0.00 H new ATOM 0 HH12 ARG A 7 111.758 109.035 61.003 1.00 0.00 H new ATOM 0 HH21 ARG A 7 110.327 112.192 61.295 1.00 0.00 H new ATOM 0 HH22 ARG A 7 111.095 111.013 60.227 1.00 0.00 H new ATOM 125 N ILE A 8 105.990 110.263 61.822 1.00 0.00 N ATOM 126 CA ILE A 8 105.561 109.710 60.514 1.00 0.00 C ATOM 127 C ILE A 8 105.151 108.225 60.646 1.00 0.00 C ATOM 128 O ILE A 8 105.297 107.442 59.708 1.00 0.00 O ATOM 129 CB ILE A 8 106.602 109.954 59.372 1.00 0.00 C ATOM 130 CG1 ILE A 8 107.383 111.289 59.489 1.00 0.00 C ATOM 131 CG2 ILE A 8 105.877 109.937 58.006 1.00 0.00 C ATOM 132 CD1 ILE A 8 108.490 111.474 58.442 1.00 0.00 C ATOM 0 H ILE A 8 105.391 111.029 62.130 1.00 0.00 H new ATOM 0 HA ILE A 8 104.674 110.265 60.209 1.00 0.00 H new ATOM 0 HB ILE A 8 107.333 109.150 59.462 1.00 0.00 H new ATOM 0 HG12 ILE A 8 106.678 112.116 59.404 1.00 0.00 H new ATOM 0 HG13 ILE A 8 107.827 111.350 60.483 1.00 0.00 H new ATOM 0 HG21 ILE A 8 106.600 110.107 57.208 1.00 0.00 H new ATOM 0 HG22 ILE A 8 105.397 108.969 57.861 1.00 0.00 H new ATOM 0 HG23 ILE A 8 105.122 110.723 57.985 1.00 0.00 H new ATOM 0 HD11 ILE A 8 108.983 112.434 58.599 1.00 0.00 H new ATOM 0 HD12 ILE A 8 109.220 110.671 58.539 1.00 0.00 H new ATOM 0 HD13 ILE A 8 108.054 111.449 57.443 1.00 0.00 H new ATOM 144 N ARG A 9 104.666 107.801 61.822 1.00 0.00 N ATOM 145 CA ARG A 9 104.230 106.423 62.103 1.00 0.00 C ATOM 146 C ARG A 9 102.713 106.340 62.400 1.00 0.00 C ATOM 147 O ARG A 9 102.356 105.926 63.506 1.00 0.00 O ATOM 148 CB ARG A 9 105.076 105.840 63.264 1.00 0.00 C ATOM 149 CG ARG A 9 106.603 105.790 63.059 1.00 0.00 C ATOM 150 CD ARG A 9 107.012 105.322 61.662 1.00 0.00 C ATOM 151 NE ARG A 9 108.434 104.972 61.555 1.00 0.00 N ATOM 152 CZ ARG A 9 109.402 105.703 61.017 1.00 0.00 C ATOM 153 NH1 ARG A 9 109.299 106.999 60.825 1.00 0.00 N1+ ATOM 154 NH2 ARG A 9 110.505 105.096 60.646 1.00 0.00 N ATOM 0 H ARG A 9 104.563 108.421 62.625 1.00 0.00 H new ATOM 0 HA ARG A 9 104.395 105.820 61.210 1.00 0.00 H new ATOM 0 HB2 ARG A 9 104.873 106.428 64.159 1.00 0.00 H new ATOM 0 HB3 ARG A 9 104.727 104.826 63.462 1.00 0.00 H new ATOM 0 HG2 ARG A 9 107.019 106.781 63.239 1.00 0.00 H new ATOM 0 HG3 ARG A 9 107.040 105.122 63.801 1.00 0.00 H new ATOM 0 HD2 ARG A 9 106.411 104.455 61.387 1.00 0.00 H new ATOM 0 HD3 ARG A 9 106.784 106.109 60.943 1.00 0.00 H new ATOM 0 HE ARG A 9 108.708 104.067 61.937 1.00 0.00 H new ATOM 0 HH11 ARG A 9 108.445 107.488 61.094 1.00 0.00 H new ATOM 0 HH12 ARG A 9 110.073 107.516 60.407 1.00 0.00 H new ATOM 0 HH21 ARG A 9 110.601 104.089 60.774 1.00 0.00 H new ATOM 0 HH22 ARG A 9 111.267 105.632 60.229 1.00 0.00 H new ATOM 168 N PRO A 10 101.803 106.722 61.474 1.00 0.00 N ATOM 169 CA PRO A 10 100.356 106.831 61.719 1.00 0.00 C ATOM 170 C PRO A 10 99.618 105.472 61.662 1.00 0.00 C ATOM 171 O PRO A 10 98.605 105.326 60.980 1.00 0.00 O ATOM 172 CB PRO A 10 99.876 107.839 60.665 1.00 0.00 C ATOM 173 CG PRO A 10 100.758 107.500 59.469 1.00 0.00 C ATOM 174 CD PRO A 10 102.099 107.232 60.139 1.00 0.00 C ATOM 0 HA PRO A 10 100.135 107.168 62.732 1.00 0.00 H new ATOM 0 HB2 PRO A 10 98.817 107.717 60.437 1.00 0.00 H new ATOM 0 HB3 PRO A 10 100.015 108.869 60.994 1.00 0.00 H new ATOM 0 HG2 PRO A 10 100.392 106.630 58.924 1.00 0.00 H new ATOM 0 HG3 PRO A 10 100.814 108.322 58.756 1.00 0.00 H new ATOM 0 HD2 PRO A 10 102.680 106.508 59.568 1.00 0.00 H new ATOM 0 HD3 PRO A 10 102.693 108.144 60.195 1.00 0.00 H new ATOM 182 N LYS A 11 100.113 104.466 62.391 1.00 0.00 N ATOM 183 CA LYS A 11 99.499 103.132 62.541 1.00 0.00 C ATOM 184 C LYS A 11 98.359 103.074 63.592 1.00 0.00 C ATOM 185 O LYS A 11 97.699 102.044 63.736 1.00 0.00 O ATOM 186 CB LYS A 11 100.608 102.118 62.867 1.00 0.00 C ATOM 187 CG LYS A 11 101.604 101.913 61.714 1.00 0.00 C ATOM 188 CD LYS A 11 102.654 100.860 62.095 1.00 0.00 C ATOM 189 CE LYS A 11 103.591 100.486 60.940 1.00 0.00 C ATOM 190 NZ LYS A 11 104.526 101.578 60.581 1.00 0.00 N1+ ATOM 0 H LYS A 11 100.984 104.557 62.914 1.00 0.00 H new ATOM 0 HA LYS A 11 99.016 102.884 61.596 1.00 0.00 H new ATOM 0 HB2 LYS A 11 101.150 102.455 63.750 1.00 0.00 H new ATOM 0 HB3 LYS A 11 100.152 101.160 63.119 1.00 0.00 H new ATOM 0 HG2 LYS A 11 101.072 101.597 60.817 1.00 0.00 H new ATOM 0 HG3 LYS A 11 102.095 102.857 61.477 1.00 0.00 H new ATOM 0 HD2 LYS A 11 103.248 101.236 62.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 102.146 99.962 62.446 1.00 0.00 H new ATOM 0 HE2 LYS A 11 104.163 99.600 61.215 1.00 0.00 H new ATOM 0 HE3 LYS A 11 102.995 100.222 60.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 105.134 101.270 59.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 103.985 102.417 60.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 105.116 101.814 61.404 1.00 0.00 H new ATOM 204 N LEU A 12 98.108 104.175 64.308 1.00 0.00 N ATOM 205 CA LEU A 12 96.961 104.414 65.198 1.00 0.00 C ATOM 206 C LEU A 12 96.272 105.733 64.799 1.00 0.00 C ATOM 207 O LEU A 12 96.110 106.650 65.607 1.00 0.00 O ATOM 208 CB LEU A 12 97.427 104.389 66.672 1.00 0.00 C ATOM 209 CG LEU A 12 97.791 102.993 67.215 1.00 0.00 C ATOM 210 CD1 LEU A 12 98.441 103.139 68.598 1.00 0.00 C ATOM 211 CD2 LEU A 12 96.544 102.099 67.326 1.00 0.00 C ATOM 0 H LEU A 12 98.739 104.976 64.281 1.00 0.00 H new ATOM 0 HA LEU A 12 96.220 103.622 65.093 1.00 0.00 H new ATOM 0 HB2 LEU A 12 98.295 105.040 66.774 1.00 0.00 H new ATOM 0 HB3 LEU A 12 96.638 104.810 67.294 1.00 0.00 H new ATOM 0 HG LEU A 12 98.488 102.524 66.521 1.00 0.00 H new ATOM 0 HD11 LEU A 12 98.699 102.153 68.984 1.00 0.00 H new ATOM 0 HD12 LEU A 12 99.344 103.744 68.514 1.00 0.00 H new ATOM 0 HD13 LEU A 12 97.742 103.624 69.279 1.00 0.00 H new ATOM 0 HD21 LEU A 12 96.831 101.121 67.712 1.00 0.00 H new ATOM 0 HD22 LEU A 12 95.825 102.560 68.004 1.00 0.00 H new ATOM 0 HD23 LEU A 12 96.091 101.982 66.341 1.00 0.00 H new ATOM 223 N LYS A 13 95.929 105.850 63.513 1.00 0.00 N ATOM 224 CA LYS A 13 95.277 107.014 62.897 1.00 0.00 C ATOM 225 C LYS A 13 93.775 106.819 62.749 1.00 0.00 C ATOM 226 O LYS A 13 93.332 105.820 62.140 1.00 0.00 O ATOM 227 CB LYS A 13 95.955 107.291 61.546 1.00 0.00 C ATOM 228 CG LYS A 13 95.654 108.676 60.956 1.00 0.00 C ATOM 229 CD LYS A 13 96.264 109.796 61.809 1.00 0.00 C ATOM 230 CE LYS A 13 96.156 111.140 61.091 1.00 0.00 C ATOM 231 NZ LYS A 13 96.818 112.207 61.872 1.00 0.00 N1+ ATOM 232 OXT LYS A 13 93.026 107.679 63.259 1.00 0.00 O1- ATOM 0 H LYS A 13 96.105 105.103 62.841 1.00 0.00 H new ATOM 0 HA LYS A 13 95.396 107.880 63.549 1.00 0.00 H new ATOM 0 HB2 LYS A 13 97.033 107.188 61.667 1.00 0.00 H new ATOM 0 HB3 LYS A 13 95.640 106.530 60.833 1.00 0.00 H new ATOM 0 HG2 LYS A 13 96.049 108.734 59.942 1.00 0.00 H new ATOM 0 HG3 LYS A 13 94.575 108.816 60.887 1.00 0.00 H new ATOM 0 HD2 LYS A 13 95.751 109.849 62.770 1.00 0.00 H new ATOM 0 HD3 LYS A 13 97.310 109.572 62.018 1.00 0.00 H new ATOM 0 HE2 LYS A 13 96.614 111.068 60.104 1.00 0.00 H new ATOM 0 HE3 LYS A 13 95.107 111.393 60.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 96.733 113.112 61.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 96.364 112.288 62.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 97.824 111.973 61.996 1.00 0.00 H new TER 246 LYS A 13