USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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= -12.7! C(o=-13!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.387 61.944 60.976 1.00 0.00 N ATOM 8 CA ASP A 1 24.611 62.875 60.110 1.00 0.00 C ATOM 9 C ASP A 1 23.811 62.070 59.083 1.00 0.00 C ATOM 10 O ASP A 1 24.324 61.170 58.448 1.00 0.00 O ATOM 11 CB ASP A 1 25.572 63.819 59.388 1.00 0.00 C ATOM 12 CG ASP A 1 24.819 65.075 58.954 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.649 64.955 58.634 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.423 66.134 58.949 1.00 0.00 O ATOM 0 H1 ASP A 1 25.931 62.491 61.674 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.733 61.304 61.471 1.00 0.00 H new ATOM 0 H3 ASP A 1 26.040 61.386 60.389 1.00 0.00 H new ATOM 0 HA ASP A 1 23.925 63.458 60.725 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.399 64.087 60.046 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.003 63.322 58.519 1.00 0.00 H new ATOM 19 N LYS A 2 22.554 62.385 58.919 1.00 0.00 N ATOM 20 CA LYS A 2 21.719 61.635 57.938 1.00 0.00 C ATOM 21 C LYS A 2 22.057 62.087 56.514 1.00 0.00 C ATOM 22 O LYS A 2 21.998 61.314 55.578 1.00 0.00 O ATOM 23 CB LYS A 2 20.239 61.906 58.218 1.00 0.00 C ATOM 24 CG LYS A 2 19.380 61.140 57.211 1.00 0.00 C ATOM 25 CD LYS A 2 18.266 60.393 57.949 1.00 0.00 C ATOM 26 CE LYS A 2 17.208 59.935 56.944 1.00 0.00 C ATOM 27 NZ LYS A 2 17.053 58.455 57.026 1.00 0.00 N ATOM 0 H LYS A 2 22.070 63.129 59.422 1.00 0.00 H new ATOM 0 HA LYS A 2 21.923 60.569 58.035 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.988 61.599 59.233 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.034 62.974 58.148 1.00 0.00 H new ATOM 0 HG2 LYS A 2 18.950 61.830 56.485 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.997 60.435 56.654 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.678 59.533 58.477 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.814 61.041 58.700 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.256 60.423 57.154 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.500 60.226 55.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.334 58.143 56.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.961 57.998 56.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.756 58.190 57.987 1.00 0.00 H new ATOM 41 N ASP A 3 22.407 63.332 56.338 1.00 0.00 N ATOM 42 CA ASP A 3 22.740 63.825 54.971 1.00 0.00 C ATOM 43 C ASP A 3 24.256 63.775 54.761 1.00 0.00 C ATOM 44 O ASP A 3 24.744 63.956 53.663 1.00 0.00 O ATOM 45 CB ASP A 3 22.254 65.267 54.815 1.00 0.00 C ATOM 46 CG ASP A 3 20.741 65.276 54.585 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.317 64.798 53.546 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.033 65.762 55.451 1.00 0.00 O ATOM 0 H ASP A 3 22.477 64.028 57.080 1.00 0.00 H new ATOM 0 HA ASP A 3 22.250 63.192 54.231 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.500 65.843 55.707 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.762 65.744 53.977 1.00 0.00 H new ATOM 53 N GLY A 4 25.004 63.534 55.802 1.00 0.00 N ATOM 54 CA GLY A 4 26.485 63.477 55.655 1.00 0.00 C ATOM 55 C GLY A 4 27.014 64.866 55.296 1.00 0.00 C ATOM 56 O GLY A 4 27.867 65.016 54.443 1.00 0.00 O ATOM 0 H GLY A 4 24.654 63.374 56.747 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.940 63.131 56.583 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.757 62.761 54.880 1.00 0.00 H new ATOM 60 N ASP A 5 26.514 65.884 55.940 1.00 0.00 N ATOM 61 CA ASP A 5 26.987 67.264 55.636 1.00 0.00 C ATOM 62 C ASP A 5 27.871 67.762 56.780 1.00 0.00 C ATOM 63 O ASP A 5 28.724 68.608 56.596 1.00 0.00 O ATOM 64 CB ASP A 5 25.780 68.192 55.488 1.00 0.00 C ATOM 65 CG ASP A 5 25.090 68.349 56.844 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.231 67.538 57.148 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.435 69.277 57.558 1.00 0.00 O ATOM 0 H ASP A 5 25.798 65.820 56.664 1.00 0.00 H new ATOM 0 HA ASP A 5 27.560 67.257 54.709 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.099 69.165 55.115 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.081 67.784 54.757 1.00 0.00 H new ATOM 72 N GLY A 6 27.671 67.246 57.962 1.00 0.00 N ATOM 73 CA GLY A 6 28.496 67.690 59.120 1.00 0.00 C ATOM 74 C GLY A 6 27.590 68.306 60.189 1.00 0.00 C ATOM 75 O GLY A 6 28.047 68.740 61.228 1.00 0.00 O ATOM 0 H GLY A 6 26.971 66.535 58.175 1.00 0.00 H new ATOM 0 HA2 GLY A 6 29.043 66.844 59.536 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.238 68.419 58.793 1.00 0.00 H new ATOM 79 N TYR A 7 26.308 68.350 59.942 1.00 0.00 N ATOM 80 CA TYR A 7 25.378 68.940 60.944 1.00 0.00 C ATOM 81 C TYR A 7 24.122 68.073 61.059 1.00 0.00 C ATOM 82 O TYR A 7 23.574 67.618 60.073 1.00 0.00 O ATOM 83 CB TYR A 7 24.985 70.349 60.501 1.00 0.00 C ATOM 84 CG TYR A 7 25.938 71.350 61.106 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.268 71.403 60.671 1.00 0.00 C ATOM 86 CD2 TYR A 7 25.493 72.223 62.105 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.152 72.331 61.235 1.00 0.00 C ATOM 88 CE2 TYR A 7 26.376 73.150 62.669 1.00 0.00 C ATOM 89 CZ TYR A 7 27.706 73.205 62.234 1.00 0.00 C ATOM 90 OH TYR A 7 28.577 74.119 62.791 1.00 0.00 O ATOM 0 H TYR A 7 25.866 68.003 59.090 1.00 0.00 H new ATOM 0 HA TYR A 7 25.873 68.985 61.914 1.00 0.00 H new ATOM 0 HB2 TYR A 7 25.008 70.420 59.414 1.00 0.00 H new ATOM 0 HB3 TYR A 7 23.964 70.568 60.813 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.612 70.728 59.901 1.00 0.00 H new ATOM 0 HD2 TYR A 7 24.467 72.181 62.441 1.00 0.00 H new ATOM 0 HE1 TYR A 7 29.178 72.373 60.900 1.00 0.00 H new ATOM 0 HE2 TYR A 7 26.032 73.823 63.440 1.00 0.00 H new ATOM 0 HH TYR A 7 28.106 74.649 63.468 1.00 0.00 H new ATOM 100 N ILE A 8 23.659 67.848 62.259 1.00 0.00 N ATOM 101 CA ILE A 8 22.436 67.020 62.450 1.00 0.00 C ATOM 102 C ILE A 8 21.296 67.922 62.932 1.00 0.00 C ATOM 103 O ILE A 8 21.416 68.608 63.927 1.00 0.00 O ATOM 104 CB ILE A 8 22.714 65.934 63.492 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.590 64.846 62.867 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.398 65.310 63.959 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.986 64.895 63.491 1.00 0.00 C ATOM 0 H ILE A 8 24.078 68.204 63.118 1.00 0.00 H new ATOM 0 HA ILE A 8 22.155 66.547 61.509 1.00 0.00 H new ATOM 0 HB ILE A 8 23.225 66.380 64.345 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.142 63.866 63.029 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.656 64.992 61.789 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.604 64.538 64.700 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.767 66.080 64.403 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.883 64.866 63.107 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.611 64.120 63.046 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.433 65.872 63.306 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.910 64.728 64.565 1.00 0.00 H new ATOM 119 N SER A 9 20.195 67.932 62.233 1.00 0.00 N ATOM 120 CA SER A 9 19.054 68.798 62.652 1.00 0.00 C ATOM 121 C SER A 9 18.283 68.122 63.787 1.00 0.00 C ATOM 122 O SER A 9 18.654 67.067 64.262 1.00 0.00 O ATOM 123 CB SER A 9 18.117 69.014 61.463 1.00 0.00 C ATOM 124 OG SER A 9 18.830 69.653 60.412 1.00 0.00 O ATOM 0 H SER A 9 20.035 67.379 61.391 1.00 0.00 H new ATOM 0 HA SER A 9 19.438 69.758 62.997 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.720 68.059 61.120 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.265 69.624 61.763 1.00 0.00 H new ATOM 0 HG SER A 9 18.232 69.791 59.648 1.00 0.00 H new ATOM 130 N ALA A 10 17.207 68.721 64.222 1.00 0.00 N ATOM 131 CA ALA A 10 16.408 68.112 65.322 1.00 0.00 C ATOM 132 C ALA A 10 15.858 66.764 64.856 1.00 0.00 C ATOM 133 O ALA A 10 16.303 65.719 65.288 1.00 0.00 O ATOM 134 CB ALA A 10 15.248 69.042 65.684 1.00 0.00 C ATOM 0 H ALA A 10 16.848 69.605 63.863 1.00 0.00 H new ATOM 0 HA ALA A 10 17.040 67.966 66.198 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.663 68.597 66.489 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.642 70.005 66.011 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.612 69.188 64.811 1.00 0.00 H new ATOM 140 N ALA A 11 14.898 66.777 63.972 1.00 0.00 N ATOM 141 CA ALA A 11 14.329 65.495 63.474 1.00 0.00 C ATOM 142 C ALA A 11 15.463 64.620 62.940 1.00 0.00 C ATOM 143 O ALA A 11 15.333 63.418 62.820 1.00 0.00 O ATOM 144 CB ALA A 11 13.333 65.781 62.348 1.00 0.00 C ATOM 0 H ALA A 11 14.484 67.620 63.574 1.00 0.00 H new ATOM 0 HA ALA A 11 13.817 64.980 64.287 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.916 64.842 61.983 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.529 66.413 62.725 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.843 66.293 61.532 1.00 0.00 H new ATOM 150 N GLU A 12 16.578 65.218 62.623 1.00 0.00 N ATOM 151 CA GLU A 12 17.727 64.430 62.102 1.00 0.00 C ATOM 152 C GLU A 12 18.375 63.670 63.256 1.00 0.00 C ATOM 153 O GLU A 12 18.430 62.456 63.263 1.00 0.00 O ATOM 154 CB GLU A 12 18.750 65.381 61.484 1.00 0.00 C ATOM 155 CG GLU A 12 19.452 64.692 60.317 1.00 0.00 C ATOM 156 CD GLU A 12 20.171 65.744 59.475 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.670 66.695 60.057 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.210 65.584 58.264 1.00 0.00 O ATOM 0 H GLU A 12 16.742 66.222 62.703 1.00 0.00 H new ATOM 0 HA GLU A 12 17.380 63.725 61.346 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.255 66.289 61.139 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.481 65.682 62.234 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.165 63.956 60.689 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.727 64.153 59.707 1.00 0.00 H new ATOM 165 N ALA A 13 18.857 64.378 64.239 1.00 0.00 N ATOM 166 CA ALA A 13 19.491 63.702 65.402 1.00 0.00 C ATOM 167 C ALA A 13 18.572 62.582 65.864 1.00 0.00 C ATOM 168 O ALA A 13 19.009 61.505 66.218 1.00 0.00 O ATOM 169 CB ALA A 13 19.675 64.709 66.536 1.00 0.00 C ATOM 0 H ALA A 13 18.839 65.397 64.286 1.00 0.00 H new ATOM 0 HA ALA A 13 20.464 63.299 65.120 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.140 64.215 67.389 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.313 65.525 66.198 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.704 65.106 66.831 1.00 0.00 H new ATOM 175 N ALA A 14 17.296 62.829 65.845 1.00 0.00 N ATOM 176 CA ALA A 14 16.334 61.777 66.263 1.00 0.00 C ATOM 177 C ALA A 14 16.666 60.501 65.494 1.00 0.00 C ATOM 178 O ALA A 14 16.583 59.405 66.012 1.00 0.00 O ATOM 179 CB ALA A 14 14.909 62.224 65.932 1.00 0.00 C ATOM 0 H ALA A 14 16.877 63.714 65.558 1.00 0.00 H new ATOM 0 HA ALA A 14 16.405 61.601 67.336 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.205 61.451 66.239 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.686 63.150 66.462 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.820 62.390 64.858 1.00 0.00 H new ATOM 185 N ALA A 15 17.053 60.645 64.257 1.00 0.00 N ATOM 186 CA ALA A 15 17.408 59.456 63.437 1.00 0.00 C ATOM 187 C ALA A 15 18.909 59.188 63.566 1.00 0.00 C ATOM 188 O ALA A 15 19.355 58.059 63.521 1.00 0.00 O ATOM 189 CB ALA A 15 17.062 59.725 61.971 1.00 0.00 C ATOM 0 H ALA A 15 17.139 61.541 63.777 1.00 0.00 H new ATOM 0 HA ALA A 15 16.848 58.588 63.787 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.322 58.854 61.370 1.00 0.00 H new ATOM 0 HB2 ALA A 15 15.994 59.923 61.880 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.623 60.590 61.618 1.00 0.00 H new ATOM 195 N GLN A 16 19.695 60.221 63.728 1.00 0.00 N ATOM 196 CA GLN A 16 21.166 60.024 63.862 1.00 0.00 C ATOM 197 C GLN A 16 21.482 59.497 65.263 1.00 0.00 C ATOM 198 O GLN A 16 22.552 58.974 65.501 1.00 0.00 O ATOM 199 CB GLN A 16 21.894 61.359 63.645 1.00 0.00 C ATOM 200 CG GLN A 16 21.269 62.143 62.478 1.00 0.00 C ATOM 201 CD GLN A 16 20.681 61.187 61.432 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.407 60.558 60.688 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.386 61.055 61.345 1.00 0.00 N ATOM 0 H GLN A 16 19.381 61.190 63.773 1.00 0.00 H new ATOM 0 HA GLN A 16 21.501 59.306 63.114 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.846 61.956 64.556 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.948 61.174 63.440 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.487 62.803 62.855 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.025 62.777 62.014 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.776 61.583 61.970 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.983 60.424 60.652 1.00 0.00 H new