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= -8.86! C(o=-12!,f=-8.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 24.653 61.066 61.552 1.00 0.00 C HETATM 2 O ACE A 0 23.460 60.932 61.379 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.430 60.137 62.486 1.00 0.00 C HETATM 0 H1 ACE A 0 26.208 59.622 61.922 1.00 0.00 H new HETATM 0 H2 ACE A 0 25.887 60.722 63.284 1.00 0.00 H new HETATM 0 H3 ACE A 0 24.749 59.403 62.918 1.00 0.00 H new ATOM 7 N ASP A 1 25.319 62.007 60.943 1.00 0.00 N ATOM 8 CA ASP A 1 24.609 62.936 60.020 1.00 0.00 C ATOM 9 C ASP A 1 23.851 62.127 58.966 1.00 0.00 C ATOM 10 O ASP A 1 24.397 61.244 58.336 1.00 0.00 O ATOM 11 CB ASP A 1 25.623 63.850 59.332 1.00 0.00 C ATOM 12 CG ASP A 1 24.886 65.018 58.679 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.669 64.968 58.631 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.550 65.942 58.238 1.00 0.00 O ATOM 0 H ASP A 1 26.320 62.173 61.044 1.00 0.00 H new ATOM 0 HA ASP A 1 23.904 63.543 60.588 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.347 64.221 60.058 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.182 63.292 58.581 1.00 0.00 H new ATOM 19 N LYS A 2 22.593 62.421 58.771 1.00 0.00 N ATOM 20 CA LYS A 2 21.800 61.665 57.759 1.00 0.00 C ATOM 21 C LYS A 2 22.209 62.103 56.352 1.00 0.00 C ATOM 22 O LYS A 2 22.013 61.388 55.389 1.00 0.00 O ATOM 23 CB LYS A 2 20.310 61.946 57.961 1.00 0.00 C ATOM 24 CG LYS A 2 19.488 60.861 57.260 1.00 0.00 C ATOM 25 CD LYS A 2 18.035 61.321 57.131 1.00 0.00 C ATOM 26 CE LYS A 2 17.287 60.387 56.177 1.00 0.00 C ATOM 27 NZ LYS A 2 15.854 60.310 56.579 1.00 0.00 N ATOM 0 H LYS A 2 22.081 63.150 59.268 1.00 0.00 H new ATOM 0 HA LYS A 2 21.991 60.599 57.878 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.074 61.966 59.025 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.056 62.927 57.559 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.904 60.656 56.274 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.537 59.931 57.826 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.554 61.320 58.109 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.998 62.345 56.758 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.369 60.753 55.154 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.735 59.394 56.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.345 59.675 55.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.785 59.942 57.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.430 61.259 56.538 1.00 0.00 H new ATOM 41 N ASP A 3 22.769 63.273 56.222 1.00 0.00 N ATOM 42 CA ASP A 3 23.181 63.752 54.872 1.00 0.00 C ATOM 43 C ASP A 3 24.708 63.749 54.768 1.00 0.00 C ATOM 44 O ASP A 3 25.268 64.084 53.743 1.00 0.00 O ATOM 45 CB ASP A 3 22.657 65.173 54.655 1.00 0.00 C ATOM 46 CG ASP A 3 21.131 65.143 54.545 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.558 64.099 54.808 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.561 66.165 54.198 1.00 0.00 O ATOM 0 H ASP A 3 22.959 63.917 56.990 1.00 0.00 H new ATOM 0 HA ASP A 3 22.767 63.090 54.111 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.960 65.814 55.483 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.089 65.597 53.749 1.00 0.00 H new ATOM 53 N GLY A 4 25.387 63.377 55.818 1.00 0.00 N ATOM 54 CA GLY A 4 26.877 63.358 55.771 1.00 0.00 C ATOM 55 C GLY A 4 27.398 64.774 55.523 1.00 0.00 C ATOM 56 O GLY A 4 28.423 64.969 54.901 1.00 0.00 O ATOM 0 H GLY A 4 24.976 63.086 56.705 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.276 62.971 56.709 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.218 62.690 54.980 1.00 0.00 H new ATOM 60 N ASP A 5 26.701 65.765 56.008 1.00 0.00 N ATOM 61 CA ASP A 5 27.156 67.169 55.801 1.00 0.00 C ATOM 62 C ASP A 5 27.972 67.624 57.013 1.00 0.00 C ATOM 63 O ASP A 5 28.784 68.523 56.923 1.00 0.00 O ATOM 64 CB ASP A 5 25.939 68.080 55.634 1.00 0.00 C ATOM 65 CG ASP A 5 25.217 68.214 56.976 1.00 0.00 C ATOM 66 OD1 ASP A 5 25.671 68.995 57.796 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.222 67.533 57.160 1.00 0.00 O ATOM 0 H ASP A 5 25.836 65.663 56.539 1.00 0.00 H new ATOM 0 HA ASP A 5 27.775 67.222 54.905 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.252 69.061 55.277 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.263 67.669 54.884 1.00 0.00 H new ATOM 72 N GLY A 6 27.764 67.010 58.145 1.00 0.00 N ATOM 73 CA GLY A 6 28.531 67.409 59.359 1.00 0.00 C ATOM 74 C GLY A 6 27.594 68.083 60.364 1.00 0.00 C ATOM 75 O GLY A 6 28.006 68.493 61.430 1.00 0.00 O ATOM 0 H GLY A 6 27.097 66.250 58.282 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.995 66.533 59.812 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.336 68.091 59.084 1.00 0.00 H new ATOM 79 N TYR A 7 26.336 68.202 60.034 1.00 0.00 N ATOM 80 CA TYR A 7 25.380 68.851 60.975 1.00 0.00 C ATOM 81 C TYR A 7 24.108 68.008 61.078 1.00 0.00 C ATOM 82 O TYR A 7 23.543 67.596 60.084 1.00 0.00 O ATOM 83 CB TYR A 7 25.020 70.246 60.458 1.00 0.00 C ATOM 84 CG TYR A 7 26.242 71.131 60.493 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.579 71.815 61.667 1.00 0.00 C ATOM 86 CD2 TYR A 7 27.039 71.269 59.350 1.00 0.00 C ATOM 87 CE1 TYR A 7 27.711 72.638 61.698 1.00 0.00 C ATOM 88 CE2 TYR A 7 28.171 72.092 59.381 1.00 0.00 C ATOM 89 CZ TYR A 7 28.507 72.776 60.555 1.00 0.00 C ATOM 90 OH TYR A 7 29.623 73.588 60.586 1.00 0.00 O ATOM 0 H TYR A 7 25.930 67.879 59.156 1.00 0.00 H new ATOM 0 HA TYR A 7 25.844 68.933 61.958 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.636 70.179 59.440 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.228 70.678 61.070 1.00 0.00 H new ATOM 0 HD1 TYR A 7 25.965 71.708 62.549 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.780 70.740 58.444 1.00 0.00 H new ATOM 0 HE1 TYR A 7 27.970 73.166 62.604 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.785 72.199 58.499 1.00 0.00 H new ATOM 0 HH TYR A 7 30.064 73.571 59.711 1.00 0.00 H new ATOM 100 N ILE A 8 23.648 67.758 62.275 1.00 0.00 N ATOM 101 CA ILE A 8 22.406 66.952 62.451 1.00 0.00 C ATOM 102 C ILE A 8 21.275 67.875 62.911 1.00 0.00 C ATOM 103 O ILE A 8 21.410 68.598 63.879 1.00 0.00 O ATOM 104 CB ILE A 8 22.644 65.868 63.503 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.551 64.788 62.916 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.310 65.238 63.909 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.941 64.887 63.546 1.00 0.00 C ATOM 0 H ILE A 8 24.081 68.079 63.141 1.00 0.00 H new ATOM 0 HA ILE A 8 22.135 66.480 61.506 1.00 0.00 H new ATOM 0 HB ILE A 8 23.115 66.313 64.379 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.126 63.802 63.102 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.621 64.906 61.835 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.485 64.466 64.659 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.657 66.005 64.324 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.837 64.793 63.034 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.587 64.116 63.126 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.366 65.869 63.338 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.863 64.747 64.624 1.00 0.00 H new ATOM 119 N SER A 9 20.164 67.864 62.228 1.00 0.00 N ATOM 120 CA SER A 9 19.035 68.750 62.634 1.00 0.00 C ATOM 121 C SER A 9 18.253 68.094 63.774 1.00 0.00 C ATOM 122 O SER A 9 18.612 67.041 64.262 1.00 0.00 O ATOM 123 CB SER A 9 18.104 68.979 61.442 1.00 0.00 C ATOM 124 OG SER A 9 18.818 69.649 60.410 1.00 0.00 O ATOM 0 H SER A 9 19.988 67.282 61.409 1.00 0.00 H new ATOM 0 HA SER A 9 19.433 69.708 62.970 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.722 68.026 61.076 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.242 69.572 61.748 1.00 0.00 H new ATOM 0 HG SER A 9 18.225 69.796 59.644 1.00 0.00 H new ATOM 130 N ALA A 10 17.186 68.711 64.206 1.00 0.00 N ATOM 131 CA ALA A 10 16.383 68.126 65.316 1.00 0.00 C ATOM 132 C ALA A 10 15.815 66.775 64.878 1.00 0.00 C ATOM 133 O ALA A 10 16.210 65.736 65.369 1.00 0.00 O ATOM 134 CB ALA A 10 15.234 69.074 65.668 1.00 0.00 C ATOM 0 H ALA A 10 16.836 69.595 63.837 1.00 0.00 H new ATOM 0 HA ALA A 10 17.019 67.986 66.190 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.646 68.647 66.480 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.639 70.036 65.981 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.598 69.215 64.794 1.00 0.00 H new ATOM 140 N ALA A 11 14.893 66.778 63.953 1.00 0.00 N ATOM 141 CA ALA A 11 14.306 65.491 63.483 1.00 0.00 C ATOM 142 C ALA A 11 15.418 64.612 62.909 1.00 0.00 C ATOM 143 O ALA A 11 15.250 63.424 62.718 1.00 0.00 O ATOM 144 CB ALA A 11 13.263 65.769 62.399 1.00 0.00 C ATOM 0 H ALA A 11 14.522 67.615 63.503 1.00 0.00 H new ATOM 0 HA ALA A 11 13.828 64.980 64.319 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.835 64.827 62.056 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.473 66.400 62.807 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.737 66.279 61.560 1.00 0.00 H new ATOM 150 N GLU A 12 16.555 65.191 62.633 1.00 0.00 N ATOM 151 CA GLU A 12 17.683 64.397 62.073 1.00 0.00 C ATOM 152 C GLU A 12 18.324 63.568 63.188 1.00 0.00 C ATOM 153 O GLU A 12 18.383 62.357 63.119 1.00 0.00 O ATOM 154 CB GLU A 12 18.725 65.349 61.487 1.00 0.00 C ATOM 155 CG GLU A 12 19.441 64.673 60.318 1.00 0.00 C ATOM 156 CD GLU A 12 20.156 65.734 59.481 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.654 66.685 60.066 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.198 65.580 58.269 1.00 0.00 O ATOM 0 H GLU A 12 16.751 66.182 62.772 1.00 0.00 H new ATOM 0 HA GLU A 12 17.312 63.732 61.293 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.244 66.267 61.149 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.446 65.631 62.254 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.159 63.942 60.690 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.724 64.130 59.702 1.00 0.00 H new ATOM 165 N ALA A 13 18.799 64.214 64.217 1.00 0.00 N ATOM 166 CA ALA A 13 19.430 63.471 65.341 1.00 0.00 C ATOM 167 C ALA A 13 18.535 62.300 65.717 1.00 0.00 C ATOM 168 O ALA A 13 18.995 61.218 66.020 1.00 0.00 O ATOM 169 CB ALA A 13 19.574 64.402 66.543 1.00 0.00 C ATOM 0 H ALA A 13 18.777 65.228 64.327 1.00 0.00 H new ATOM 0 HA ALA A 13 20.413 63.108 65.042 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.036 63.861 67.369 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.199 65.253 66.271 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.590 64.758 66.848 1.00 0.00 H new ATOM 175 N ALA A 14 17.253 62.513 65.687 1.00 0.00 N ATOM 176 CA ALA A 14 16.312 61.413 66.032 1.00 0.00 C ATOM 177 C ALA A 14 16.698 60.180 65.221 1.00 0.00 C ATOM 178 O ALA A 14 16.643 59.062 65.696 1.00 0.00 O ATOM 179 CB ALA A 14 14.882 61.829 65.684 1.00 0.00 C ATOM 0 H ALA A 14 16.814 63.400 65.439 1.00 0.00 H new ATOM 0 HA ALA A 14 16.365 61.195 67.099 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.196 61.021 65.938 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.615 62.722 66.249 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.814 62.041 64.617 1.00 0.00 H new ATOM 185 N ALA A 15 17.098 60.383 63.998 1.00 0.00 N ATOM 186 CA ALA A 15 17.502 59.236 63.140 1.00 0.00 C ATOM 187 C ALA A 15 19.009 59.016 63.278 1.00 0.00 C ATOM 188 O ALA A 15 19.512 57.932 63.063 1.00 0.00 O ATOM 189 CB ALA A 15 17.167 59.551 61.681 1.00 0.00 C ATOM 0 H ALA A 15 17.163 61.299 63.554 1.00 0.00 H new ATOM 0 HA ALA A 15 16.968 58.338 63.450 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.462 58.712 61.051 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.095 59.720 61.582 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.705 60.446 61.369 1.00 0.00 H new ATOM 195 N GLN A 16 19.733 60.044 63.631 1.00 0.00 N ATOM 196 CA GLN A 16 21.208 59.903 63.777 1.00 0.00 C ATOM 197 C GLN A 16 21.532 59.362 65.171 1.00 0.00 C ATOM 198 O GLN A 16 21.589 58.166 65.373 1.00 0.00 O ATOM 199 CB GLN A 16 21.881 61.272 63.589 1.00 0.00 C ATOM 200 CG GLN A 16 21.234 62.052 62.428 1.00 0.00 C ATOM 201 CD GLN A 16 20.648 61.093 61.381 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.417 61.259 60.981 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.314 60.184 60.928 1.00 0.00 N flip ATOM 0 H GLN A 16 19.365 60.975 63.824 1.00 0.00 H new ATOM 0 HA GLN A 16 21.581 59.212 63.021 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.800 61.850 64.510 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.944 61.134 63.391 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.447 62.700 62.814 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.977 62.698 61.960 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.276 60.053 61.239 1.00 0.00 H new ATOM 0 HE22 GLN A 16 20.911 59.552 60.236 1.00 0.00 H new HETATM 212 N NH2 A 17 21.749 60.199 66.148 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.215 66.845 58.212 1.00 0.00 LA