USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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+ -109:sc= 0.0782 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.820 -0.905 0.524 1.00 0.00 N ATOM 2 CA TYR A 1 -15.790 -0.182 1.316 1.00 0.00 C ATOM 3 C TYR A 1 -14.557 0.122 0.471 1.00 0.00 C ATOM 4 O TYR A 1 -14.355 -0.474 -0.587 1.00 0.00 O ATOM 5 CB TYR A 1 -15.407 -1.046 2.519 1.00 0.00 C ATOM 6 CG TYR A 1 -16.344 -0.893 3.697 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.314 0.247 4.489 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.258 -1.889 4.014 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.169 0.391 5.566 1.00 0.00 C ATOM 10 CE2 TYR A 1 -18.116 -1.754 5.089 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.068 -0.613 5.862 1.00 0.00 C ATOM 12 OH TYR A 1 -18.921 -0.474 6.933 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.625 -0.272 0.341 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.409 -1.213 -0.380 1.00 0.00 H new ATOM 0 H3 TYR A 1 -17.147 -1.736 1.057 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.199 0.771 1.652 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.389 -2.092 2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.396 -0.788 2.834 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.611 1.034 4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -17.299 -2.784 3.411 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.133 1.284 6.172 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.821 -2.538 5.323 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.490 -1.269 7.003 1.00 0.00 H new ATOM 24 N THR A 2 -13.734 1.052 0.945 1.00 0.00 N ATOM 25 CA THR A 2 -12.519 1.435 0.233 1.00 0.00 C ATOM 26 C THR A 2 -11.277 0.999 1.005 1.00 0.00 C ATOM 27 O THR A 2 -11.194 1.180 2.220 1.00 0.00 O ATOM 28 CB THR A 2 -12.489 2.948 0.008 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.727 3.401 -0.515 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.399 3.391 -0.945 1.00 0.00 C ATOM 0 H THR A 2 -13.886 1.555 1.819 1.00 0.00 H new ATOM 0 HA THR A 2 -12.520 0.932 -0.734 1.00 0.00 H new ATOM 0 HB THR A 2 -12.290 3.382 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.690 4.371 -0.651 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.434 4.474 -1.060 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.427 3.100 -0.547 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.550 2.918 -1.916 1.00 0.00 H new ATOM 38 N ILE A 3 -10.316 0.417 0.293 1.00 0.00 N ATOM 39 CA ILE A 3 -9.083 -0.052 0.913 1.00 0.00 C ATOM 40 C ILE A 3 -7.862 0.608 0.291 1.00 0.00 C ATOM 41 O ILE A 3 -7.780 0.777 -0.926 1.00 0.00 O ATOM 42 CB ILE A 3 -8.944 -1.583 0.814 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.890 -2.244 1.804 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.508 -2.027 1.078 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.242 -3.670 1.444 1.00 0.00 C ATOM 0 H ILE A 3 -10.368 0.259 -0.713 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.138 0.227 1.965 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.205 -1.889 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.435 -2.230 2.794 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.806 -1.657 1.866 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.443 -3.112 1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.845 -1.570 0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.209 -1.716 2.079 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.920 -4.078 2.194 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.727 -3.690 0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.334 -4.272 1.410 1.00 0.00 H new ATOM 57 N ALA A 4 -6.920 0.980 1.142 1.00 0.00 N ATOM 58 CA ALA A 4 -5.693 1.629 0.691 1.00 0.00 C ATOM 59 C ALA A 4 -4.467 0.779 1.009 1.00 0.00 C ATOM 60 O ALA A 4 -4.246 0.395 2.158 1.00 0.00 O ATOM 61 CB ALA A 4 -5.560 3.003 1.328 1.00 0.00 C ATOM 0 H ALA A 4 -6.979 0.845 2.151 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.751 1.742 -0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.641 3.476 0.983 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.414 3.619 1.045 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.530 2.900 2.413 1.00 0.00 H new ATOM 67 N ALA A 5 -3.670 0.493 -0.015 1.00 0.00 N ATOM 68 CA ALA A 5 -2.463 -0.307 0.155 1.00 0.00 C ATOM 69 C ALA A 5 -1.268 0.365 -0.513 1.00 0.00 C ATOM 70 O ALA A 5 -1.201 0.456 -1.740 1.00 0.00 O ATOM 71 CB ALA A 5 -2.670 -1.704 -0.409 1.00 0.00 C ATOM 0 H ALA A 5 -3.838 0.804 -0.972 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.255 -0.388 1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.760 -2.289 -0.275 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.494 -2.189 0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.904 -1.636 -1.471 1.00 0.00 H new ATOM 77 N LEU A 6 -0.330 0.840 0.299 1.00 0.00 N ATOM 78 CA LEU A 6 0.859 1.508 -0.216 1.00 0.00 C ATOM 79 C LEU A 6 2.129 0.776 0.210 1.00 0.00 C ATOM 80 O LEU A 6 2.415 0.648 1.400 1.00 0.00 O ATOM 81 CB LEU A 6 0.904 2.959 0.274 1.00 0.00 C ATOM 82 CG LEU A 6 2.156 3.743 -0.125 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.385 3.659 -1.627 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.037 5.194 0.315 1.00 0.00 C ATOM 0 H LEU A 6 -0.370 0.775 1.316 1.00 0.00 H new ATOM 0 HA LEU A 6 0.807 1.497 -1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.029 3.483 -0.111 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.825 2.961 1.361 1.00 0.00 H new ATOM 0 HG LEU A 6 3.015 3.298 0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.280 4.223 -1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.514 2.616 -1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.525 4.078 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.936 5.737 0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.168 5.648 -0.161 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.922 5.238 1.398 1.00 0.00 H new ATOM 96 N LEU A 7 2.888 0.303 -0.773 1.00 0.00 N ATOM 97 CA LEU A 7 4.130 -0.410 -0.508 1.00 0.00 C ATOM 98 C LEU A 7 5.302 0.286 -1.224 1.00 0.00 C ATOM 99 O LEU A 7 5.300 0.403 -2.449 1.00 0.00 O ATOM 100 CB LEU A 7 3.989 -1.875 -0.975 1.00 0.00 C ATOM 101 CG LEU A 7 2.863 -2.664 -0.303 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.858 -4.105 -0.794 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.999 -2.613 1.212 1.00 0.00 C ATOM 0 H LEU A 7 2.663 0.402 -1.763 1.00 0.00 H new ATOM 0 HA LEU A 7 4.336 -0.402 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.824 -1.883 -2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.932 -2.391 -0.793 1.00 0.00 H new ATOM 0 HG LEU A 7 1.912 -2.204 -0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.051 -4.653 -0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.707 -4.121 -1.873 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.812 -4.574 -0.554 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.188 -3.180 1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.955 -3.045 1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.951 -1.577 1.547 1.00 0.00 H new ATOM 115 N SER A 8 6.303 0.748 -0.456 1.00 0.00 N ATOM 116 CA SER A 8 7.443 1.417 -1.032 1.00 0.00 C ATOM 117 C SER A 8 8.683 0.552 -0.883 1.00 0.00 C ATOM 118 O SER A 8 9.255 0.428 0.200 1.00 0.00 O ATOM 119 CB SER A 8 7.663 2.771 -0.355 1.00 0.00 C ATOM 120 OG SER A 8 7.907 3.786 -1.312 1.00 0.00 O ATOM 0 H SER A 8 6.330 0.663 0.560 1.00 0.00 H new ATOM 0 HA SER A 8 7.252 1.584 -2.092 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.787 3.030 0.239 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.506 2.705 0.332 1.00 0.00 H new ATOM 0 HG SER A 8 8.043 4.642 -0.854 1.00 0.00 H new ATOM 126 N PRO A 9 9.103 -0.052 -1.990 1.00 0.00 N ATOM 127 CA PRO A 9 10.274 -0.919 -2.044 1.00 0.00 C ATOM 128 C PRO A 9 11.568 -0.136 -2.243 1.00 0.00 C ATOM 129 O PRO A 9 11.598 0.854 -2.975 1.00 0.00 O ATOM 130 CB PRO A 9 9.983 -1.789 -3.262 1.00 0.00 C ATOM 131 CG PRO A 9 9.191 -0.907 -4.171 1.00 0.00 C ATOM 132 CD PRO A 9 8.425 0.050 -3.287 1.00 0.00 C ATOM 0 HA PRO A 9 10.425 -1.476 -1.119 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.904 -2.126 -3.739 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.422 -2.682 -2.987 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.847 -0.364 -4.852 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.510 -1.496 -4.785 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.458 1.068 -3.676 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.374 -0.229 -3.212 1.00 0.00 H new ATOM 140 N TYR A 10 12.633 -0.585 -1.590 1.00 0.00 N ATOM 141 CA TYR A 10 13.929 0.075 -1.699 1.00 0.00 C ATOM 142 C TYR A 10 15.054 -0.948 -1.830 1.00 0.00 C ATOM 143 O TYR A 10 15.022 -2.005 -1.200 1.00 0.00 O ATOM 144 CB TYR A 10 14.173 0.974 -0.484 1.00 0.00 C ATOM 145 CG TYR A 10 14.254 2.445 -0.827 1.00 0.00 C ATOM 146 CD1 TYR A 10 13.102 3.204 -0.986 1.00 0.00 C ATOM 147 CD2 TYR A 10 15.482 3.071 -0.995 1.00 0.00 C ATOM 148 CE1 TYR A 10 13.171 4.547 -1.302 1.00 0.00 C ATOM 149 CE2 TYR A 10 15.560 4.415 -1.311 1.00 0.00 C ATOM 150 CZ TYR A 10 14.401 5.149 -1.463 1.00 0.00 C ATOM 151 OH TYR A 10 14.471 6.488 -1.779 1.00 0.00 O ATOM 0 H TYR A 10 12.625 -1.402 -0.980 1.00 0.00 H new ATOM 0 HA TYR A 10 13.920 0.691 -2.598 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.371 0.821 0.238 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.101 0.671 0.002 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.136 2.737 -0.861 1.00 0.00 H new ATOM 0 HD2 TYR A 10 16.391 2.499 -0.877 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.265 5.123 -1.422 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.523 4.888 -1.438 1.00 0.00 H new ATOM 0 HH TYR A 10 15.410 6.757 -1.856 1.00 0.00 H new ATOM 161 N SER A 11 16.047 -0.625 -2.653 1.00 0.00 N ATOM 162 CA SER A 11 17.182 -1.514 -2.867 1.00 0.00 C ATOM 163 C SER A 11 18.497 -0.805 -2.554 1.00 0.00 C ATOM 164 O SER A 11 19.543 -1.241 -3.077 1.00 0.00 O ATOM 165 CB SER A 11 17.193 -2.019 -4.310 1.00 0.00 C ATOM 166 OG SER A 11 15.878 -2.108 -4.829 1.00 0.00 O ATOM 167 OXT SER A 11 18.468 0.180 -1.787 1.00 0.00 O ATOM 0 H SER A 11 16.088 0.246 -3.182 1.00 0.00 H new ATOM 0 HA SER A 11 17.079 -2.363 -2.191 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.787 -1.347 -4.929 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.671 -2.998 -4.352 1.00 0.00 H new ATOM 0 HG SER A 11 15.912 -2.432 -5.753 1.00 0.00 H new TER 173 SER A 11