USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 hydrogens (5 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -10.5! C(o=-11!,f=-8.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.835 61.283 61.830 1.00 0.00 C HETATM 2 O ACE A 0 23.628 61.157 61.820 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.711 60.473 62.788 1.00 0.00 C HETATM 0 H1 ACE A 0 26.411 59.865 62.215 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.266 61.152 63.435 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.081 59.825 63.397 1.00 0.00 H new ATOM 7 N ASP A 1 25.434 62.112 61.021 1.00 0.00 N ATOM 8 CA ASP A 1 24.635 62.927 60.064 1.00 0.00 C ATOM 9 C ASP A 1 23.747 62.008 59.221 1.00 0.00 C ATOM 10 O ASP A 1 24.153 60.939 58.810 1.00 0.00 O ATOM 11 CB ASP A 1 25.579 63.712 59.152 1.00 0.00 C ATOM 12 CG ASP A 1 24.872 64.973 58.660 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.654 64.967 58.629 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.560 65.924 58.326 1.00 0.00 O ATOM 0 H ASP A 1 26.442 62.260 60.981 1.00 0.00 H new ATOM 0 HA ASP A 1 24.005 63.623 60.618 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.488 63.978 59.692 1.00 0.00 H new ATOM 0 HB3 ASP A 1 25.881 63.096 58.305 1.00 0.00 H new ATOM 19 N LYS A 2 22.533 62.418 58.965 1.00 0.00 N ATOM 20 CA LYS A 2 21.610 61.573 58.155 1.00 0.00 C ATOM 21 C LYS A 2 22.118 61.486 56.715 1.00 0.00 C ATOM 22 O LYS A 2 21.895 60.509 56.028 1.00 0.00 O ATOM 23 CB LYS A 2 20.213 62.196 58.162 1.00 0.00 C ATOM 24 CG LYS A 2 19.216 61.222 57.530 1.00 0.00 C ATOM 25 CD LYS A 2 18.354 61.964 56.507 1.00 0.00 C ATOM 26 CE LYS A 2 17.861 60.981 55.444 1.00 0.00 C ATOM 27 NZ LYS A 2 16.873 61.661 54.559 1.00 0.00 N ATOM 0 H LYS A 2 22.141 63.304 59.283 1.00 0.00 H new ATOM 0 HA LYS A 2 21.568 60.572 58.584 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.912 62.429 59.183 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.220 63.136 57.610 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.749 60.403 57.046 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.585 60.780 58.301 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.505 62.434 57.004 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.932 62.762 56.040 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.701 60.614 54.855 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.403 60.114 55.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.537 60.993 53.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.067 61.990 55.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.325 62.475 54.095 1.00 0.00 H new ATOM 41 N ASP A 3 22.796 62.499 56.249 1.00 0.00 N ATOM 42 CA ASP A 3 23.311 62.468 54.851 1.00 0.00 C ATOM 43 C ASP A 3 24.841 62.486 54.867 1.00 0.00 C ATOM 44 O ASP A 3 25.487 61.628 54.299 1.00 0.00 O ATOM 45 CB ASP A 3 22.794 63.692 54.091 1.00 0.00 C ATOM 46 CG ASP A 3 21.549 63.306 53.291 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.301 62.119 53.155 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.864 64.203 52.828 1.00 0.00 O ATOM 0 H ASP A 3 23.015 63.345 56.775 1.00 0.00 H new ATOM 0 HA ASP A 3 22.965 61.560 54.357 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.556 64.494 54.790 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.566 64.071 53.422 1.00 0.00 H new ATOM 53 N GLY A 4 25.425 63.457 55.513 1.00 0.00 N ATOM 54 CA GLY A 4 26.913 63.526 55.562 1.00 0.00 C ATOM 55 C GLY A 4 27.362 64.971 55.342 1.00 0.00 C ATOM 56 O GLY A 4 28.275 65.239 54.587 1.00 0.00 O ATOM 0 H GLY A 4 24.938 64.204 56.008 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.273 63.164 56.525 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.343 62.879 54.797 1.00 0.00 H new ATOM 60 N ASP A 5 26.730 65.904 55.998 1.00 0.00 N ATOM 61 CA ASP A 5 27.126 67.331 55.827 1.00 0.00 C ATOM 62 C ASP A 5 27.874 67.801 57.077 1.00 0.00 C ATOM 63 O ASP A 5 28.473 68.858 57.093 1.00 0.00 O ATOM 64 CB ASP A 5 25.883 68.208 55.610 1.00 0.00 C ATOM 65 CG ASP A 5 24.615 67.450 56.019 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.241 67.541 57.176 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.040 66.794 55.167 1.00 0.00 O ATOM 0 H ASP A 5 25.958 65.741 56.644 1.00 0.00 H new ATOM 0 HA ASP A 5 27.773 67.419 54.954 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.971 69.124 56.194 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.816 68.502 54.563 1.00 0.00 H new ATOM 72 N GLY A 6 27.850 67.019 58.122 1.00 0.00 N ATOM 73 CA GLY A 6 28.567 67.416 59.367 1.00 0.00 C ATOM 74 C GLY A 6 27.611 68.157 60.303 1.00 0.00 C ATOM 75 O GLY A 6 28.011 68.683 61.322 1.00 0.00 O ATOM 0 H GLY A 6 27.365 66.123 58.167 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.966 66.532 59.865 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.416 68.054 59.121 1.00 0.00 H new ATOM 79 N TYR A 7 26.351 68.204 59.969 1.00 0.00 N ATOM 80 CA TYR A 7 25.377 68.914 60.847 1.00 0.00 C ATOM 81 C TYR A 7 24.126 68.054 61.030 1.00 0.00 C ATOM 82 O TYR A 7 23.537 67.591 60.075 1.00 0.00 O ATOM 83 CB TYR A 7 24.987 70.246 60.206 1.00 0.00 C ATOM 84 CG TYR A 7 26.213 71.116 60.067 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.076 71.287 61.156 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.486 71.749 58.850 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.214 72.093 61.026 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.624 72.554 58.720 1.00 0.00 C ATOM 89 CZ TYR A 7 28.488 72.726 59.809 1.00 0.00 C ATOM 90 OH TYR A 7 29.609 73.519 59.682 1.00 0.00 O ATOM 0 H TYR A 7 25.954 67.783 59.129 1.00 0.00 H new ATOM 0 HA TYR A 7 25.836 69.097 61.818 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.538 70.073 59.228 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.238 70.750 60.816 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.864 70.798 62.095 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.819 71.617 58.011 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.880 72.226 61.866 1.00 0.00 H new ATOM 0 HE2 TYR A 7 27.836 73.042 57.780 1.00 0.00 H new ATOM 0 HH TYR A 7 29.651 73.882 58.773 1.00 0.00 H new ATOM 100 N ILE A 8 23.717 67.843 62.252 1.00 0.00 N ATOM 101 CA ILE A 8 22.503 67.017 62.507 1.00 0.00 C ATOM 102 C ILE A 8 21.358 67.932 62.952 1.00 0.00 C ATOM 103 O ILE A 8 21.484 68.685 63.896 1.00 0.00 O ATOM 104 CB ILE A 8 22.815 65.992 63.601 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.663 64.868 63.003 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.517 65.399 64.153 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.146 65.225 63.118 1.00 0.00 C ATOM 0 H ILE A 8 24.174 68.209 63.087 1.00 0.00 H new ATOM 0 HA ILE A 8 22.208 66.492 61.599 1.00 0.00 H new ATOM 0 HB ILE A 8 23.356 66.484 64.410 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.463 63.932 63.524 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.396 64.715 61.957 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.751 64.671 64.930 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.903 66.195 64.574 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.971 64.907 63.348 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.748 64.422 62.691 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.340 66.151 62.577 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.408 65.356 64.168 1.00 0.00 H new ATOM 119 N SER A 9 20.242 67.875 62.276 1.00 0.00 N ATOM 120 CA SER A 9 19.092 68.747 62.658 1.00 0.00 C ATOM 121 C SER A 9 18.301 68.082 63.788 1.00 0.00 C ATOM 122 O SER A 9 18.682 67.047 64.300 1.00 0.00 O ATOM 123 CB SER A 9 18.172 68.950 61.450 1.00 0.00 C ATOM 124 OG SER A 9 18.872 69.651 60.430 1.00 0.00 O ATOM 0 H SER A 9 20.076 67.263 61.477 1.00 0.00 H new ATOM 0 HA SER A 9 19.470 69.713 62.992 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.831 67.986 61.074 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.284 69.509 61.746 1.00 0.00 H new ATOM 0 HG SER A 9 18.283 69.779 59.657 1.00 0.00 H new ATOM 130 N ALA A 10 17.201 68.665 64.180 1.00 0.00 N ATOM 131 CA ALA A 10 16.387 68.063 65.274 1.00 0.00 C ATOM 132 C ALA A 10 15.877 66.691 64.827 1.00 0.00 C ATOM 133 O ALA A 10 16.381 65.666 65.242 1.00 0.00 O ATOM 134 CB ALA A 10 15.199 68.973 65.591 1.00 0.00 C ATOM 0 H ALA A 10 16.831 69.532 63.790 1.00 0.00 H new ATOM 0 HA ALA A 10 17.002 67.951 66.167 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.605 68.531 66.391 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.564 69.950 65.907 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.580 69.087 64.701 1.00 0.00 H new ATOM 140 N ALA A 11 14.886 66.662 63.976 1.00 0.00 N ATOM 141 CA ALA A 11 14.356 65.354 63.501 1.00 0.00 C ATOM 142 C ALA A 11 15.527 64.498 63.020 1.00 0.00 C ATOM 143 O ALA A 11 15.460 63.285 62.998 1.00 0.00 O ATOM 144 CB ALA A 11 13.377 65.585 62.346 1.00 0.00 C ATOM 0 H ALA A 11 14.423 67.485 63.591 1.00 0.00 H new ATOM 0 HA ALA A 11 13.834 64.847 64.312 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.990 64.627 62.000 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.550 66.207 62.689 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.893 66.086 61.527 1.00 0.00 H new ATOM 150 N GLU A 12 16.605 65.129 62.649 1.00 0.00 N ATOM 151 CA GLU A 12 17.796 64.371 62.181 1.00 0.00 C ATOM 152 C GLU A 12 18.447 63.696 63.385 1.00 0.00 C ATOM 153 O GLU A 12 18.543 62.487 63.460 1.00 0.00 O ATOM 154 CB GLU A 12 18.787 65.344 61.544 1.00 0.00 C ATOM 155 CG GLU A 12 19.529 64.656 60.399 1.00 0.00 C ATOM 156 CD GLU A 12 20.198 65.720 59.526 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.692 66.688 60.084 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.205 65.554 58.313 1.00 0.00 O ATOM 0 H GLU A 12 16.712 66.143 62.650 1.00 0.00 H new ATOM 0 HA GLU A 12 17.503 63.619 61.448 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.259 66.222 61.171 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.499 65.693 62.292 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.277 63.969 60.795 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.835 64.063 59.804 1.00 0.00 H new ATOM 165 N ALA A 13 18.878 64.474 64.339 1.00 0.00 N ATOM 166 CA ALA A 13 19.506 63.887 65.553 1.00 0.00 C ATOM 167 C ALA A 13 18.622 62.751 66.040 1.00 0.00 C ATOM 168 O ALA A 13 19.091 61.699 66.427 1.00 0.00 O ATOM 169 CB ALA A 13 19.610 64.954 66.644 1.00 0.00 C ATOM 0 H ALA A 13 18.822 65.492 64.329 1.00 0.00 H new ATOM 0 HA ALA A 13 20.505 63.519 65.321 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.070 64.522 67.533 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.221 65.783 66.285 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.613 65.319 66.892 1.00 0.00 H new ATOM 175 N ALA A 14 17.338 62.953 66.002 1.00 0.00 N ATOM 176 CA ALA A 14 16.411 61.880 66.441 1.00 0.00 C ATOM 177 C ALA A 14 16.824 60.586 65.745 1.00 0.00 C ATOM 178 O ALA A 14 16.729 59.509 66.297 1.00 0.00 O ATOM 179 CB ALA A 14 14.979 62.246 66.046 1.00 0.00 C ATOM 0 H ALA A 14 16.891 63.814 65.686 1.00 0.00 H new ATOM 0 HA ALA A 14 16.455 61.758 67.523 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.300 61.457 66.369 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.698 63.185 66.524 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.917 62.357 64.963 1.00 0.00 H new ATOM 185 N ALA A 15 17.295 60.696 64.532 1.00 0.00 N ATOM 186 CA ALA A 15 17.733 59.487 63.784 1.00 0.00 C ATOM 187 C ALA A 15 19.227 59.264 64.028 1.00 0.00 C ATOM 188 O ALA A 15 19.720 58.156 63.955 1.00 0.00 O ATOM 189 CB ALA A 15 17.490 59.697 62.288 1.00 0.00 C ATOM 0 H ALA A 15 17.395 61.576 64.026 1.00 0.00 H new ATOM 0 HA ALA A 15 17.168 58.619 64.124 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.811 58.811 61.739 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.428 59.868 62.112 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.058 60.562 61.945 1.00 0.00 H new ATOM 195 N GLN A 16 19.954 60.312 64.314 1.00 0.00 N ATOM 196 CA GLN A 16 21.416 60.160 64.558 1.00 0.00 C ATOM 197 C GLN A 16 21.654 59.868 66.042 1.00 0.00 C ATOM 198 O GLN A 16 21.242 60.627 66.896 1.00 0.00 O ATOM 199 CB GLN A 16 22.156 61.449 64.165 1.00 0.00 C ATOM 200 CG GLN A 16 21.436 62.160 63.010 1.00 0.00 C ATOM 201 CD GLN A 16 20.906 61.137 62.001 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.537 60.130 61.749 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.761 61.355 61.413 1.00 0.00 N ATOM 0 H GLN A 16 19.598 61.265 64.389 1.00 0.00 H new ATOM 0 HA GLN A 16 21.795 59.336 63.954 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.218 62.115 65.026 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.178 61.212 63.871 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.611 62.757 63.400 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.121 62.848 62.514 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.232 62.201 61.625 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.396 60.680 60.742 1.00 0.00 H new HETATM 212 N NH2 A 17 22.248 58.758 66.389 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.211 66.848 58.197 1.00 0.00 LA