USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 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 :FLIP amide:sc= -8.45! C(o=-12!,f=-8.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 25.038 61.433 61.942 1.00 0.00 C HETATM 2 O ACE A 0 23.844 61.226 61.906 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.941 60.704 62.939 1.00 0.00 C HETATM 0 H1 ACE A 0 26.694 60.132 62.397 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.433 61.432 63.584 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.340 60.028 63.547 1.00 0.00 H new ATOM 7 N ASP A 1 25.599 62.283 61.129 1.00 0.00 N ATOM 8 CA ASP A 1 24.772 63.021 60.135 1.00 0.00 C ATOM 9 C ASP A 1 23.966 62.030 59.294 1.00 0.00 C ATOM 10 O ASP A 1 24.427 60.954 58.967 1.00 0.00 O ATOM 11 CB ASP A 1 25.680 63.847 59.224 1.00 0.00 C ATOM 12 CG ASP A 1 24.903 65.053 58.699 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.688 64.964 58.631 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.534 66.046 58.376 1.00 0.00 O ATOM 0 H ASP A 1 26.596 62.499 61.110 1.00 0.00 H new ATOM 0 HA ASP A 1 24.087 63.685 60.662 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.561 64.178 59.773 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.033 63.237 58.393 1.00 0.00 H new ATOM 19 N LYS A 2 22.759 62.387 58.943 1.00 0.00 N ATOM 20 CA LYS A 2 21.913 61.471 58.126 1.00 0.00 C ATOM 21 C LYS A 2 22.401 61.475 56.676 1.00 0.00 C ATOM 22 O LYS A 2 22.396 60.461 56.007 1.00 0.00 O ATOM 23 CB LYS A 2 20.459 61.943 58.174 1.00 0.00 C ATOM 24 CG LYS A 2 19.583 60.992 57.356 1.00 0.00 C ATOM 25 CD LYS A 2 18.162 60.992 57.923 1.00 0.00 C ATOM 26 CE LYS A 2 17.158 61.226 56.792 1.00 0.00 C ATOM 27 NZ LYS A 2 16.217 62.314 57.182 1.00 0.00 N ATOM 0 H LYS A 2 22.322 63.276 59.188 1.00 0.00 H new ATOM 0 HA LYS A 2 21.983 60.460 58.528 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.111 61.977 59.206 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.382 62.956 57.778 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.569 61.302 56.311 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.997 59.984 57.384 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.956 60.041 58.415 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.061 61.771 58.679 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.683 61.495 55.875 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.606 60.309 56.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.534 62.474 56.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.708 62.040 58.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.751 63.189 57.358 1.00 0.00 H new ATOM 41 N ASP A 3 22.821 62.608 56.184 1.00 0.00 N ATOM 42 CA ASP A 3 23.306 62.672 54.777 1.00 0.00 C ATOM 43 C ASP A 3 24.833 62.752 54.768 1.00 0.00 C ATOM 44 O ASP A 3 25.507 61.866 54.281 1.00 0.00 O ATOM 45 CB ASP A 3 22.719 63.907 54.091 1.00 0.00 C ATOM 46 CG ASP A 3 21.758 63.467 52.985 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.896 62.349 52.518 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.899 64.255 52.625 1.00 0.00 O ATOM 0 H ASP A 3 22.849 63.491 56.695 1.00 0.00 H new ATOM 0 HA ASP A 3 22.989 61.778 54.240 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.194 64.526 54.819 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.518 64.518 53.671 1.00 0.00 H new ATOM 53 N GLY A 4 25.388 63.804 55.306 1.00 0.00 N ATOM 54 CA GLY A 4 26.873 63.928 55.327 1.00 0.00 C ATOM 55 C GLY A 4 27.274 65.394 55.151 1.00 0.00 C ATOM 56 O GLY A 4 28.200 65.711 54.432 1.00 0.00 O ATOM 0 H GLY A 4 24.880 64.580 55.730 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.266 63.545 56.269 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.309 63.324 54.531 1.00 0.00 H new ATOM 60 N ASP A 5 26.588 66.292 55.805 1.00 0.00 N ATOM 61 CA ASP A 5 26.941 67.735 55.672 1.00 0.00 C ATOM 62 C ASP A 5 27.773 68.167 56.882 1.00 0.00 C ATOM 63 O ASP A 5 28.462 69.167 56.848 1.00 0.00 O ATOM 64 CB ASP A 5 25.662 68.573 55.604 1.00 0.00 C ATOM 65 CG ASP A 5 24.929 68.501 56.944 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.220 67.532 57.157 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.089 69.417 57.735 1.00 0.00 O ATOM 0 H ASP A 5 25.802 66.090 56.423 1.00 0.00 H new ATOM 0 HA ASP A 5 27.518 67.885 54.760 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.906 69.609 55.367 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.017 68.206 54.805 1.00 0.00 H new ATOM 72 N GLY A 6 27.716 67.419 57.950 1.00 0.00 N ATOM 73 CA GLY A 6 28.506 67.786 59.160 1.00 0.00 C ATOM 74 C GLY A 6 27.578 68.382 60.220 1.00 0.00 C ATOM 75 O GLY A 6 28.016 68.823 61.263 1.00 0.00 O ATOM 0 H GLY A 6 27.157 66.570 58.037 1.00 0.00 H new ATOM 0 HA2 GLY A 6 29.010 66.905 59.558 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.281 68.505 58.896 1.00 0.00 H new ATOM 79 N TYR A 7 26.297 68.403 59.963 1.00 0.00 N ATOM 80 CA TYR A 7 25.351 68.976 60.961 1.00 0.00 C ATOM 81 C TYR A 7 24.103 68.094 61.064 1.00 0.00 C ATOM 82 O TYR A 7 23.574 67.625 60.074 1.00 0.00 O ATOM 83 CB TYR A 7 24.946 70.386 60.527 1.00 0.00 C ATOM 84 CG TYR A 7 26.182 71.246 60.402 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.899 71.610 61.548 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.611 71.677 59.142 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.045 72.405 61.434 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.757 72.472 59.027 1.00 0.00 C ATOM 89 CZ TYR A 7 28.474 72.837 60.173 1.00 0.00 C ATOM 90 OH TYR A 7 29.605 73.620 60.059 1.00 0.00 O ATOM 0 H TYR A 7 25.867 68.049 59.108 1.00 0.00 H new ATOM 0 HA TYR A 7 25.839 69.019 61.935 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.418 70.348 59.574 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.260 70.819 61.254 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.568 71.277 62.520 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.058 71.396 58.258 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.598 72.685 62.318 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.088 72.804 58.054 1.00 0.00 H new ATOM 0 HH TYR A 7 29.763 73.831 59.115 1.00 0.00 H new ATOM 100 N ILE A 8 23.628 67.872 62.260 1.00 0.00 N ATOM 101 CA ILE A 8 22.413 67.029 62.443 1.00 0.00 C ATOM 102 C ILE A 8 21.263 67.914 62.934 1.00 0.00 C ATOM 103 O ILE A 8 21.376 68.594 63.934 1.00 0.00 O ATOM 104 CB ILE A 8 22.710 65.929 63.469 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.471 64.800 62.777 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.404 65.373 64.041 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.946 65.183 62.640 1.00 0.00 C ATOM 0 H ILE A 8 24.032 68.240 63.121 1.00 0.00 H new ATOM 0 HA ILE A 8 22.131 66.565 61.498 1.00 0.00 H new ATOM 0 HB ILE A 8 23.305 66.347 64.281 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.376 63.879 63.351 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.042 64.608 61.794 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.628 64.593 64.768 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.850 66.175 64.529 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.802 64.955 63.234 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.487 64.376 62.146 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.032 66.094 62.047 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.371 65.353 63.629 1.00 0.00 H new ATOM 119 N SER A 9 20.158 67.913 62.238 1.00 0.00 N ATOM 120 CA SER A 9 19.007 68.761 62.672 1.00 0.00 C ATOM 121 C SER A 9 18.215 68.030 63.758 1.00 0.00 C ATOM 122 O SER A 9 18.300 66.826 63.896 1.00 0.00 O ATOM 123 CB SER A 9 18.091 69.046 61.478 1.00 0.00 C ATOM 124 OG SER A 9 18.848 69.635 60.428 1.00 0.00 O ATOM 0 H SER A 9 20.001 67.365 61.392 1.00 0.00 H new ATOM 0 HA SER A 9 19.386 69.704 63.067 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.628 68.122 61.132 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.283 69.714 61.777 1.00 0.00 H new ATOM 0 HG SER A 9 18.262 69.816 59.664 1.00 0.00 H new ATOM 130 N ALA A 10 17.444 68.748 64.529 1.00 0.00 N ATOM 131 CA ALA A 10 16.646 68.093 65.604 1.00 0.00 C ATOM 132 C ALA A 10 15.981 66.833 65.048 1.00 0.00 C ATOM 133 O ALA A 10 16.355 65.725 65.377 1.00 0.00 O ATOM 134 CB ALA A 10 15.571 69.060 66.104 1.00 0.00 C ATOM 0 H ALA A 10 17.332 69.760 64.461 1.00 0.00 H new ATOM 0 HA ALA A 10 17.303 67.823 66.431 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.988 68.581 66.890 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.045 69.958 66.500 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.913 69.331 65.278 1.00 0.00 H new ATOM 140 N ALA A 11 15.000 66.992 64.200 1.00 0.00 N ATOM 141 CA ALA A 11 14.320 65.800 63.621 1.00 0.00 C ATOM 142 C ALA A 11 15.378 64.862 63.041 1.00 0.00 C ATOM 143 O ALA A 11 15.189 63.665 62.958 1.00 0.00 O ATOM 144 CB ALA A 11 13.366 66.244 62.510 1.00 0.00 C ATOM 0 H ALA A 11 14.642 67.894 63.885 1.00 0.00 H new ATOM 0 HA ALA A 11 13.752 65.285 64.396 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.869 65.371 62.087 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.619 66.923 62.922 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.929 66.755 61.729 1.00 0.00 H new ATOM 150 N GLU A 12 16.494 65.405 62.645 1.00 0.00 N ATOM 151 CA GLU A 12 17.580 64.561 62.074 1.00 0.00 C ATOM 152 C GLU A 12 18.215 63.734 63.194 1.00 0.00 C ATOM 153 O GLU A 12 18.287 62.524 63.126 1.00 0.00 O ATOM 154 CB GLU A 12 18.637 65.470 61.449 1.00 0.00 C ATOM 155 CG GLU A 12 19.360 64.732 60.325 1.00 0.00 C ATOM 156 CD GLU A 12 20.138 65.745 59.483 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.655 66.688 60.061 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.203 65.564 58.276 1.00 0.00 O ATOM 0 H GLU A 12 16.702 66.402 62.692 1.00 0.00 H new ATOM 0 HA GLU A 12 17.174 63.893 61.314 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.168 66.373 61.059 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.353 65.785 62.208 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.039 63.987 60.740 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.642 64.198 59.703 1.00 0.00 H new ATOM 165 N ALA A 13 18.666 64.386 64.230 1.00 0.00 N ATOM 166 CA ALA A 13 19.288 63.655 65.367 1.00 0.00 C ATOM 167 C ALA A 13 18.423 62.452 65.709 1.00 0.00 C ATOM 168 O ALA A 13 18.910 61.393 66.051 1.00 0.00 O ATOM 169 CB ALA A 13 19.357 64.580 66.580 1.00 0.00 C ATOM 0 H ALA A 13 18.630 65.400 64.337 1.00 0.00 H new ATOM 0 HA ALA A 13 20.292 63.329 65.095 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.812 64.050 67.417 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.958 65.456 66.336 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.350 64.895 66.855 1.00 0.00 H new ATOM 175 N ALA A 14 17.138 62.610 65.606 1.00 0.00 N ATOM 176 CA ALA A 14 16.228 61.473 65.913 1.00 0.00 C ATOM 177 C ALA A 14 16.773 60.233 65.213 1.00 0.00 C ATOM 178 O ALA A 14 16.754 59.140 65.743 1.00 0.00 O ATOM 179 CB ALA A 14 14.821 61.782 65.395 1.00 0.00 C ATOM 0 H ALA A 14 16.676 63.474 65.323 1.00 0.00 H new ATOM 0 HA ALA A 14 16.175 61.309 66.989 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.158 60.947 65.622 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.446 62.685 65.877 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.856 61.935 64.316 1.00 0.00 H new ATOM 185 N ALA A 15 17.270 60.409 64.022 1.00 0.00 N ATOM 186 CA ALA A 15 17.836 59.259 63.266 1.00 0.00 C ATOM 187 C ALA A 15 19.336 59.165 63.551 1.00 0.00 C ATOM 188 O ALA A 15 19.952 58.133 63.371 1.00 0.00 O ATOM 189 CB ALA A 15 17.618 59.477 61.766 1.00 0.00 C ATOM 0 H ALA A 15 17.309 61.305 63.537 1.00 0.00 H new ATOM 0 HA ALA A 15 17.342 58.338 63.574 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.033 58.635 61.212 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.550 59.556 61.561 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.116 60.396 61.456 1.00 0.00 H new ATOM 195 N GLN A 16 19.930 60.242 63.992 1.00 0.00 N ATOM 196 CA GLN A 16 21.391 60.225 64.285 1.00 0.00 C ATOM 197 C GLN A 16 21.616 59.844 65.750 1.00 0.00 C ATOM 198 O GLN A 16 20.759 59.251 66.374 1.00 0.00 O ATOM 199 CB GLN A 16 21.988 61.616 64.023 1.00 0.00 C ATOM 200 CG GLN A 16 21.282 62.297 62.840 1.00 0.00 C ATOM 201 CD GLN A 16 20.914 61.266 61.765 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.711 61.273 61.258 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.726 60.445 61.388 1.00 0.00 N flip ATOM 0 H GLN A 16 19.465 61.134 64.162 1.00 0.00 H new ATOM 0 HA GLN A 16 21.878 59.494 63.639 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.889 62.233 64.916 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.054 61.526 63.814 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.382 62.803 63.189 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.932 63.060 62.412 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.666 60.439 61.783 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.468 59.762 60.676 1.00 0.00 H new HETATM 212 N NH2 A 17 22.729 60.189 66.337 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.221 66.837 58.223 1.00 0.00 LA