USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 ASP N :NH3+ 137:sc= 0.00487 (180deg=-0.358) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 66:sc= 0.188 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -10.6! C(o=-12!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.389 62.097 61.001 1.00 0.00 N ATOM 8 CA ASP A 1 24.649 62.953 60.034 1.00 0.00 C ATOM 9 C ASP A 1 23.876 62.064 59.059 1.00 0.00 C ATOM 10 O ASP A 1 24.400 61.101 58.536 1.00 0.00 O ATOM 11 CB ASP A 1 25.638 63.827 59.259 1.00 0.00 C ATOM 12 CG ASP A 1 24.863 64.846 58.424 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.665 64.958 58.628 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.478 65.496 57.595 1.00 0.00 O ATOM 0 H1 ASP A 1 26.348 62.476 61.137 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.888 62.089 61.912 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.449 61.127 60.631 1.00 0.00 H new ATOM 0 HA ASP A 1 23.952 63.593 60.574 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.307 64.339 59.950 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.260 63.208 58.613 1.00 0.00 H new ATOM 19 N LYS A 2 22.631 62.374 58.815 1.00 0.00 N ATOM 20 CA LYS A 2 21.828 61.536 57.879 1.00 0.00 C ATOM 21 C LYS A 2 21.738 62.221 56.512 1.00 0.00 C ATOM 22 O LYS A 2 21.430 61.595 55.516 1.00 0.00 O ATOM 23 CB LYS A 2 20.418 61.345 58.445 1.00 0.00 C ATOM 24 CG LYS A 2 19.504 60.766 57.362 1.00 0.00 C ATOM 25 CD LYS A 2 18.091 60.592 57.922 1.00 0.00 C ATOM 26 CE LYS A 2 17.136 61.547 57.204 1.00 0.00 C ATOM 27 NZ LYS A 2 15.874 60.829 56.869 1.00 0.00 N ATOM 0 H LYS A 2 22.137 63.168 59.222 1.00 0.00 H new ATOM 0 HA LYS A 2 22.312 60.566 57.764 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.448 60.676 59.305 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.024 62.299 58.796 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.484 61.428 56.497 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.891 59.806 57.020 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.760 59.562 57.789 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.086 60.793 58.993 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.920 62.407 57.838 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.602 61.929 56.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.224 61.478 56.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.088 60.022 56.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.428 60.485 57.743 1.00 0.00 H new ATOM 41 N ASP A 3 22.004 63.497 56.451 1.00 0.00 N ATOM 42 CA ASP A 3 21.929 64.208 55.143 1.00 0.00 C ATOM 43 C ASP A 3 23.318 64.248 54.504 1.00 0.00 C ATOM 44 O ASP A 3 23.455 64.294 53.298 1.00 0.00 O ATOM 45 CB ASP A 3 21.426 65.636 55.360 1.00 0.00 C ATOM 46 CG ASP A 3 20.631 66.090 54.134 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.148 65.961 53.036 1.00 0.00 O ATOM 48 OD2 ASP A 3 19.519 66.560 54.313 1.00 0.00 O ATOM 0 H ASP A 3 22.269 64.077 57.247 1.00 0.00 H new ATOM 0 HA ASP A 3 21.240 63.679 54.484 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.798 65.680 56.250 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.268 66.307 55.530 1.00 0.00 H new ATOM 53 N GLY A 4 24.349 64.229 55.303 1.00 0.00 N ATOM 54 CA GLY A 4 25.728 64.264 54.741 1.00 0.00 C ATOM 55 C GLY A 4 26.194 65.714 54.598 1.00 0.00 C ATOM 56 O GLY A 4 26.989 66.037 53.738 1.00 0.00 O ATOM 0 H GLY A 4 24.296 64.191 56.321 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.410 63.716 55.392 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.747 63.769 53.770 1.00 0.00 H new ATOM 60 N ASP A 5 25.712 66.592 55.435 1.00 0.00 N ATOM 61 CA ASP A 5 26.141 68.016 55.340 1.00 0.00 C ATOM 62 C ASP A 5 27.121 68.325 56.475 1.00 0.00 C ATOM 63 O ASP A 5 27.809 69.326 56.456 1.00 0.00 O ATOM 64 CB ASP A 5 24.923 68.939 55.443 1.00 0.00 C ATOM 65 CG ASP A 5 23.866 68.305 56.348 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.238 67.501 57.184 1.00 0.00 O ATOM 67 OD2 ASP A 5 22.703 68.635 56.188 1.00 0.00 O ATOM 0 H ASP A 5 25.043 66.386 56.177 1.00 0.00 H new ATOM 0 HA ASP A 5 26.629 68.182 54.380 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.223 69.908 55.842 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.506 69.118 54.452 1.00 0.00 H new ATOM 72 N GLY A 6 27.198 67.469 57.459 1.00 0.00 N ATOM 73 CA GLY A 6 28.145 67.714 58.585 1.00 0.00 C ATOM 74 C GLY A 6 27.375 68.100 59.851 1.00 0.00 C ATOM 75 O GLY A 6 27.896 68.030 60.946 1.00 0.00 O ATOM 0 H GLY A 6 26.648 66.613 57.532 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.739 66.819 58.771 1.00 0.00 H new ATOM 0 HA3 GLY A 6 28.841 68.509 58.318 1.00 0.00 H new ATOM 79 N TYR A 7 26.144 68.516 59.718 1.00 0.00 N ATOM 80 CA TYR A 7 25.364 68.912 60.927 1.00 0.00 C ATOM 81 C TYR A 7 24.103 68.051 61.045 1.00 0.00 C ATOM 82 O TYR A 7 23.552 67.600 60.061 1.00 0.00 O ATOM 83 CB TYR A 7 24.969 70.386 60.818 1.00 0.00 C ATOM 84 CG TYR A 7 23.983 70.560 59.689 1.00 0.00 C ATOM 85 CD1 TYR A 7 24.444 70.790 58.387 1.00 0.00 C ATOM 86 CD2 TYR A 7 22.609 70.492 59.944 1.00 0.00 C ATOM 87 CE1 TYR A 7 23.530 70.952 57.340 1.00 0.00 C ATOM 88 CE2 TYR A 7 21.694 70.654 58.897 1.00 0.00 C ATOM 89 CZ TYR A 7 22.154 70.884 57.595 1.00 0.00 C ATOM 90 OH TYR A 7 21.253 71.044 56.563 1.00 0.00 O ATOM 0 H TYR A 7 25.647 68.599 58.831 1.00 0.00 H new ATOM 0 HA TYR A 7 25.980 68.762 61.814 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.529 70.726 61.755 1.00 0.00 H new ATOM 0 HB3 TYR A 7 25.853 70.998 60.641 1.00 0.00 H new ATOM 0 HD1 TYR A 7 25.505 70.842 58.191 1.00 0.00 H new ATOM 0 HD2 TYR A 7 22.254 70.315 60.949 1.00 0.00 H new ATOM 0 HE1 TYR A 7 23.885 71.129 56.336 1.00 0.00 H new ATOM 0 HE2 TYR A 7 20.633 70.602 59.094 1.00 0.00 H new ATOM 0 HH TYR A 7 21.339 70.296 55.935 1.00 0.00 H new ATOM 100 N ILE A 8 23.645 67.826 62.248 1.00 0.00 N ATOM 101 CA ILE A 8 22.421 66.999 62.450 1.00 0.00 C ATOM 102 C ILE A 8 21.278 67.904 62.926 1.00 0.00 C ATOM 103 O ILE A 8 21.397 68.596 63.917 1.00 0.00 O ATOM 104 CB ILE A 8 22.711 65.928 63.506 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.568 64.832 62.877 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.403 65.313 64.010 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.042 65.082 63.204 1.00 0.00 C ATOM 0 H ILE A 8 24.070 68.182 63.104 1.00 0.00 H new ATOM 0 HA ILE A 8 22.134 66.517 61.515 1.00 0.00 H new ATOM 0 HB ILE A 8 23.235 66.385 64.345 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.262 63.856 63.254 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.422 64.817 61.797 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.623 64.553 64.760 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.782 66.091 64.453 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.871 64.856 63.176 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.652 64.299 62.754 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.344 66.051 62.806 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.181 65.075 64.285 1.00 0.00 H new ATOM 119 N SER A 9 20.175 67.907 62.227 1.00 0.00 N ATOM 120 CA SER A 9 19.031 68.773 62.646 1.00 0.00 C ATOM 121 C SER A 9 18.242 68.079 63.759 1.00 0.00 C ATOM 122 O SER A 9 18.366 66.889 63.971 1.00 0.00 O ATOM 123 CB SER A 9 18.108 69.028 61.451 1.00 0.00 C ATOM 124 OG SER A 9 18.846 69.653 60.410 1.00 0.00 O ATOM 0 H SER A 9 20.015 67.350 61.387 1.00 0.00 H new ATOM 0 HA SER A 9 19.418 69.724 63.012 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.684 68.088 61.098 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.273 69.661 61.751 1.00 0.00 H new ATOM 0 HG SER A 9 18.257 69.815 59.644 1.00 0.00 H new ATOM 130 N ALA A 10 17.432 68.813 64.473 1.00 0.00 N ATOM 131 CA ALA A 10 16.637 68.195 65.573 1.00 0.00 C ATOM 132 C ALA A 10 16.020 66.884 65.083 1.00 0.00 C ATOM 133 O ALA A 10 16.434 65.810 65.470 1.00 0.00 O ATOM 134 CB ALA A 10 15.526 69.155 66.007 1.00 0.00 C ATOM 0 H ALA A 10 17.286 69.814 64.342 1.00 0.00 H new ATOM 0 HA ALA A 10 17.290 67.993 66.422 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.946 68.701 66.811 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.968 70.087 66.360 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.872 69.361 65.160 1.00 0.00 H new ATOM 140 N ALA A 11 15.034 66.961 64.230 1.00 0.00 N ATOM 141 CA ALA A 11 14.398 65.716 63.716 1.00 0.00 C ATOM 142 C ALA A 11 15.482 64.801 63.148 1.00 0.00 C ATOM 143 O ALA A 11 15.320 63.599 63.071 1.00 0.00 O ATOM 144 CB ALA A 11 13.399 66.067 62.613 1.00 0.00 C ATOM 0 H ALA A 11 14.643 67.831 63.868 1.00 0.00 H new ATOM 0 HA ALA A 11 13.874 65.210 64.527 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.935 65.155 62.239 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.630 66.727 63.015 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.919 66.571 61.798 1.00 0.00 H new ATOM 150 N GLU A 12 16.590 65.365 62.756 1.00 0.00 N ATOM 151 CA GLU A 12 17.695 64.538 62.197 1.00 0.00 C ATOM 152 C GLU A 12 18.356 63.759 63.335 1.00 0.00 C ATOM 153 O GLU A 12 18.411 62.546 63.321 1.00 0.00 O ATOM 154 CB GLU A 12 18.724 65.456 61.538 1.00 0.00 C ATOM 155 CG GLU A 12 19.398 64.729 60.376 1.00 0.00 C ATOM 156 CD GLU A 12 20.146 65.746 59.510 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.664 66.699 60.072 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.190 65.559 58.302 1.00 0.00 O ATOM 0 H GLU A 12 16.778 66.367 62.799 1.00 0.00 H new ATOM 0 HA GLU A 12 17.304 63.841 61.456 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.238 66.363 61.178 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.472 65.763 62.269 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.090 63.977 60.755 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.653 64.204 59.779 1.00 0.00 H new ATOM 165 N ALA A 13 18.845 64.451 64.328 1.00 0.00 N ATOM 166 CA ALA A 13 19.488 63.753 65.475 1.00 0.00 C ATOM 167 C ALA A 13 18.563 62.636 65.931 1.00 0.00 C ATOM 168 O ALA A 13 18.988 61.534 66.217 1.00 0.00 O ATOM 169 CB ALA A 13 19.702 64.739 66.623 1.00 0.00 C ATOM 0 H ALA A 13 18.827 65.469 64.394 1.00 0.00 H new ATOM 0 HA ALA A 13 20.453 63.346 65.174 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.173 64.225 67.461 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.346 65.553 66.289 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.740 65.143 66.939 1.00 0.00 H new ATOM 175 N ALA A 14 17.292 62.911 65.981 1.00 0.00 N ATOM 176 CA ALA A 14 16.330 61.858 66.396 1.00 0.00 C ATOM 177 C ALA A 14 16.645 60.602 65.590 1.00 0.00 C ATOM 178 O ALA A 14 16.519 59.491 66.065 1.00 0.00 O ATOM 179 CB ALA A 14 14.901 62.321 66.103 1.00 0.00 C ATOM 0 H ALA A 14 16.879 63.816 65.753 1.00 0.00 H new ATOM 0 HA ALA A 14 16.415 61.657 67.464 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.198 61.546 66.409 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.695 63.237 66.656 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.791 62.510 65.035 1.00 0.00 H new ATOM 185 N ALA A 15 17.070 60.783 64.370 1.00 0.00 N ATOM 186 CA ALA A 15 17.417 59.618 63.514 1.00 0.00 C ATOM 187 C ALA A 15 18.907 59.311 63.677 1.00 0.00 C ATOM 188 O ALA A 15 19.351 58.200 63.466 1.00 0.00 O ATOM 189 CB ALA A 15 17.124 59.957 62.052 1.00 0.00 C ATOM 0 H ALA A 15 17.192 61.694 63.928 1.00 0.00 H new ATOM 0 HA ALA A 15 16.826 58.751 63.809 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.378 59.104 61.423 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.065 60.190 61.938 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.720 60.819 61.752 1.00 0.00 H new ATOM 195 N GLN A 16 19.685 60.294 64.052 1.00 0.00 N ATOM 196 CA GLN A 16 21.147 60.063 64.229 1.00 0.00 C ATOM 197 C GLN A 16 21.431 59.714 65.691 1.00 0.00 C ATOM 198 O GLN A 16 21.414 58.559 66.066 1.00 0.00 O ATOM 199 CB GLN A 16 21.932 61.329 63.848 1.00 0.00 C ATOM 200 CG GLN A 16 21.258 62.061 62.676 1.00 0.00 C ATOM 201 CD GLN A 16 20.640 61.054 61.699 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.436 61.265 61.241 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.259 60.068 61.351 1.00 0.00 N flip ATOM 0 H GLN A 16 19.370 61.245 64.243 1.00 0.00 H new ATOM 0 HA GLN A 16 21.459 59.242 63.584 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.996 61.995 64.709 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.953 61.061 63.576 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.486 62.731 63.054 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.990 62.679 62.156 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.200 59.904 61.709 1.00 0.00 H new ATOM 0 HE22 GLN A 16 20.838 59.405 60.701 1.00 0.00 H new