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= -11.6! C(o=-13!,f=-12!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 25.026 61.245 61.765 1.00 0.00 C HETATM 2 O ACE A 0 23.842 60.996 61.651 1.00 0.00 O HETATM 3 CH3 ACE A 0 25.923 60.427 62.695 1.00 0.00 C HETATM 0 H1 ACE A 0 26.721 59.963 62.115 1.00 0.00 H new HETATM 0 H2 ACE A 0 26.357 61.082 63.451 1.00 0.00 H new HETATM 0 H3 ACE A 0 25.331 59.652 63.183 1.00 0.00 H new ATOM 7 N ASP A 1 25.581 62.212 61.091 1.00 0.00 N ATOM 8 CA ASP A 1 24.763 63.039 60.162 1.00 0.00 C ATOM 9 C ASP A 1 24.018 62.128 59.185 1.00 0.00 C ATOM 10 O ASP A 1 24.562 61.172 58.670 1.00 0.00 O ATOM 11 CB ASP A 1 25.672 63.995 59.389 1.00 0.00 C ATOM 12 CG ASP A 1 24.842 65.156 58.846 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.657 64.960 58.635 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.404 66.221 58.650 1.00 0.00 O ATOM 0 H ASP A 1 26.568 62.466 61.143 1.00 0.00 H new ATOM 0 HA ASP A 1 24.039 63.618 60.735 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.461 64.371 60.041 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.160 63.468 58.569 1.00 0.00 H new ATOM 19 N LYS A 2 22.770 62.419 58.932 1.00 0.00 N ATOM 20 CA LYS A 2 21.979 61.573 57.995 1.00 0.00 C ATOM 21 C LYS A 2 22.407 61.856 56.553 1.00 0.00 C ATOM 22 O LYS A 2 22.372 60.987 55.704 1.00 0.00 O ATOM 23 CB LYS A 2 20.491 61.895 58.157 1.00 0.00 C ATOM 24 CG LYS A 2 19.653 60.766 57.554 1.00 0.00 C ATOM 25 CD LYS A 2 18.250 61.287 57.238 1.00 0.00 C ATOM 26 CE LYS A 2 17.951 61.081 55.752 1.00 0.00 C ATOM 27 NZ LYS A 2 16.555 60.585 55.589 1.00 0.00 N ATOM 0 H LYS A 2 22.264 63.208 59.335 1.00 0.00 H new ATOM 0 HA LYS A 2 22.155 60.521 58.221 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.248 62.018 59.212 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.257 62.839 57.664 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.127 60.392 56.647 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.594 59.930 58.251 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.511 60.763 57.844 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.178 62.345 57.491 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.081 62.018 55.211 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.654 60.366 55.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.352 60.445 54.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.447 59.681 56.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.891 61.282 55.982 1.00 0.00 H new ATOM 41 N ASP A 3 22.807 63.064 56.266 1.00 0.00 N ATOM 42 CA ASP A 3 23.232 63.396 54.877 1.00 0.00 C ATOM 43 C ASP A 3 24.759 63.375 54.790 1.00 0.00 C ATOM 44 O ASP A 3 25.328 63.229 53.726 1.00 0.00 O ATOM 45 CB ASP A 3 22.718 64.788 54.507 1.00 0.00 C ATOM 46 CG ASP A 3 21.399 64.659 53.743 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.408 64.313 54.366 1.00 0.00 O ATOM 48 OD2 ASP A 3 21.401 64.907 52.549 1.00 0.00 O ATOM 0 H ASP A 3 22.858 63.835 56.932 1.00 0.00 H new ATOM 0 HA ASP A 3 22.821 62.661 54.186 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.572 65.384 55.408 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.455 65.309 53.896 1.00 0.00 H new ATOM 53 N GLY A 4 25.429 63.518 55.900 1.00 0.00 N ATOM 54 CA GLY A 4 26.918 63.506 55.878 1.00 0.00 C ATOM 55 C GLY A 4 27.437 64.934 55.702 1.00 0.00 C ATOM 56 O GLY A 4 28.422 65.169 55.031 1.00 0.00 O ATOM 0 H GLY A 4 25.009 63.643 56.821 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.303 63.080 56.804 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.275 62.875 55.064 1.00 0.00 H new ATOM 60 N ASP A 5 26.781 65.888 56.301 1.00 0.00 N ATOM 61 CA ASP A 5 27.236 67.303 56.171 1.00 0.00 C ATOM 62 C ASP A 5 27.868 67.755 57.489 1.00 0.00 C ATOM 63 O ASP A 5 28.214 68.907 57.659 1.00 0.00 O ATOM 64 CB ASP A 5 26.048 68.218 55.834 1.00 0.00 C ATOM 65 CG ASP A 5 24.725 67.478 56.055 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.210 67.544 57.157 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.252 66.859 55.116 1.00 0.00 O ATOM 0 H ASP A 5 25.949 65.751 56.875 1.00 0.00 H new ATOM 0 HA ASP A 5 27.969 67.367 55.367 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.081 69.112 56.457 1.00 0.00 H new ATOM 0 HB3 ASP A 5 26.118 68.549 54.798 1.00 0.00 H new ATOM 72 N GLY A 6 28.022 66.857 58.424 1.00 0.00 N ATOM 73 CA GLY A 6 28.633 67.237 59.729 1.00 0.00 C ATOM 74 C GLY A 6 27.625 68.039 60.553 1.00 0.00 C ATOM 75 O GLY A 6 27.948 68.573 61.596 1.00 0.00 O ATOM 0 H GLY A 6 27.751 65.877 58.340 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.935 66.343 60.275 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.534 67.828 59.562 1.00 0.00 H new ATOM 79 N TYR A 7 26.405 68.131 60.096 1.00 0.00 N ATOM 80 CA TYR A 7 25.382 68.903 60.856 1.00 0.00 C ATOM 81 C TYR A 7 24.116 68.061 61.024 1.00 0.00 C ATOM 82 O TYR A 7 23.544 67.587 60.064 1.00 0.00 O ATOM 83 CB TYR A 7 25.040 70.184 60.094 1.00 0.00 C ATOM 84 CG TYR A 7 25.948 71.295 60.556 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.308 71.264 60.231 1.00 0.00 C ATOM 86 CD2 TYR A 7 25.432 72.353 61.314 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.154 72.291 60.662 1.00 0.00 C ATOM 88 CE2 TYR A 7 26.278 73.381 61.746 1.00 0.00 C ATOM 89 CZ TYR A 7 27.640 73.350 61.420 1.00 0.00 C ATOM 90 OH TYR A 7 28.475 74.362 61.846 1.00 0.00 O ATOM 0 H TYR A 7 26.074 67.705 59.230 1.00 0.00 H new ATOM 0 HA TYR A 7 25.781 69.155 61.839 1.00 0.00 H new ATOM 0 HB2 TYR A 7 25.157 70.025 59.022 1.00 0.00 H new ATOM 0 HB3 TYR A 7 23.998 70.455 60.265 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.705 70.447 59.647 1.00 0.00 H new ATOM 0 HD2 TYR A 7 24.382 72.376 61.565 1.00 0.00 H new ATOM 0 HE1 TYR A 7 29.204 72.267 60.410 1.00 0.00 H new ATOM 0 HE2 TYR A 7 25.881 74.198 62.330 1.00 0.00 H new ATOM 0 HH TYR A 7 27.958 75.018 62.359 1.00 0.00 H new ATOM 100 N ILE A 8 23.675 67.879 62.239 1.00 0.00 N ATOM 101 CA ILE A 8 22.443 67.075 62.481 1.00 0.00 C ATOM 102 C ILE A 8 21.320 68.011 62.938 1.00 0.00 C ATOM 103 O ILE A 8 21.467 68.751 63.890 1.00 0.00 O ATOM 104 CB ILE A 8 22.730 66.033 63.564 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.556 64.901 62.953 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.417 65.467 64.110 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.045 65.226 63.083 1.00 0.00 C ATOM 0 H ILE A 8 24.117 68.254 63.078 1.00 0.00 H new ATOM 0 HA ILE A 8 22.139 66.566 61.566 1.00 0.00 H new ATOM 0 HB ILE A 8 23.280 66.500 64.381 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.333 63.961 63.458 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.292 64.770 61.904 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.632 64.726 64.880 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.823 66.274 64.539 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.859 64.997 63.300 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.633 64.418 62.647 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.261 66.157 62.558 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.303 65.335 64.136 1.00 0.00 H new ATOM 119 N SER A 9 20.201 67.991 62.265 1.00 0.00 N ATOM 120 CA SER A 9 19.076 68.889 62.663 1.00 0.00 C ATOM 121 C SER A 9 18.292 68.258 63.816 1.00 0.00 C ATOM 122 O SER A 9 18.601 67.176 64.274 1.00 0.00 O ATOM 123 CB SER A 9 18.135 69.104 61.476 1.00 0.00 C ATOM 124 OG SER A 9 18.862 69.661 60.391 1.00 0.00 O ATOM 0 H SER A 9 20.016 67.394 61.459 1.00 0.00 H new ATOM 0 HA SER A 9 19.487 69.848 62.980 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.685 68.157 61.178 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.319 69.769 61.761 1.00 0.00 H new ATOM 0 HG SER A 9 18.260 69.797 59.630 1.00 0.00 H new ATOM 130 N ALA A 10 17.276 68.930 64.287 1.00 0.00 N ATOM 131 CA ALA A 10 16.466 68.375 65.408 1.00 0.00 C ATOM 132 C ALA A 10 15.880 67.025 64.991 1.00 0.00 C ATOM 133 O ALA A 10 16.307 65.983 65.449 1.00 0.00 O ATOM 134 CB ALA A 10 15.329 69.344 65.741 1.00 0.00 C ATOM 0 H ALA A 10 16.972 69.841 63.943 1.00 0.00 H new ATOM 0 HA ALA A 10 17.099 68.241 66.285 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.735 68.940 66.561 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.746 70.307 66.035 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.695 69.476 64.864 1.00 0.00 H new ATOM 140 N ALA A 11 14.905 67.035 64.123 1.00 0.00 N ATOM 141 CA ALA A 11 14.293 65.752 63.676 1.00 0.00 C ATOM 142 C ALA A 11 15.381 64.847 63.096 1.00 0.00 C ATOM 143 O ALA A 11 15.221 63.646 63.003 1.00 0.00 O ATOM 144 CB ALA A 11 13.242 66.038 62.602 1.00 0.00 C ATOM 0 H ALA A 11 14.506 67.876 63.705 1.00 0.00 H new ATOM 0 HA ALA A 11 13.821 65.257 64.524 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.793 65.101 62.274 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.468 66.686 63.013 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.715 66.531 61.753 1.00 0.00 H new ATOM 150 N GLU A 12 16.489 65.415 62.706 1.00 0.00 N ATOM 151 CA GLU A 12 17.591 64.592 62.133 1.00 0.00 C ATOM 152 C GLU A 12 18.279 63.815 63.255 1.00 0.00 C ATOM 153 O GLU A 12 18.366 62.605 63.221 1.00 0.00 O ATOM 154 CB GLU A 12 18.608 65.511 61.455 1.00 0.00 C ATOM 155 CG GLU A 12 19.317 64.759 60.329 1.00 0.00 C ATOM 156 CD GLU A 12 20.128 65.753 59.494 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.674 66.678 60.077 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.189 65.575 58.285 1.00 0.00 O ATOM 0 H GLU A 12 16.679 66.416 62.760 1.00 0.00 H new ATOM 0 HA GLU A 12 17.184 63.894 61.402 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.106 66.392 61.056 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.337 65.863 62.185 1.00 0.00 H new ATOM 0 HG2 GLU A 12 19.973 63.993 60.743 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.587 64.248 59.701 1.00 0.00 H new ATOM 165 N ALA A 13 18.762 64.503 64.254 1.00 0.00 N ATOM 166 CA ALA A 13 19.437 63.807 65.381 1.00 0.00 C ATOM 167 C ALA A 13 18.592 62.609 65.783 1.00 0.00 C ATOM 168 O ALA A 13 19.095 61.543 66.079 1.00 0.00 O ATOM 169 CB ALA A 13 19.561 64.761 66.568 1.00 0.00 C ATOM 0 H ALA A 13 18.717 65.519 64.336 1.00 0.00 H new ATOM 0 HA ALA A 13 20.432 63.481 65.078 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.056 64.251 67.395 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.148 65.632 66.275 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.568 65.082 66.882 1.00 0.00 H new ATOM 175 N ALA A 14 17.303 62.778 65.780 1.00 0.00 N ATOM 176 CA ALA A 14 16.407 61.648 66.147 1.00 0.00 C ATOM 177 C ALA A 14 16.806 60.432 65.315 1.00 0.00 C ATOM 178 O ALA A 14 16.755 59.305 65.768 1.00 0.00 O ATOM 179 CB ALA A 14 14.954 62.024 65.846 1.00 0.00 C ATOM 0 H ALA A 14 16.829 63.649 65.540 1.00 0.00 H new ATOM 0 HA ALA A 14 16.499 61.424 67.210 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.300 61.195 66.116 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.679 62.906 66.425 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.847 62.240 64.783 1.00 0.00 H new ATOM 185 N ALA A 15 17.213 60.660 64.096 1.00 0.00 N ATOM 186 CA ALA A 15 17.631 59.531 63.219 1.00 0.00 C ATOM 187 C ALA A 15 19.138 59.313 63.364 1.00 0.00 C ATOM 188 O ALA A 15 19.645 58.233 63.134 1.00 0.00 O ATOM 189 CB ALA A 15 17.304 59.870 61.763 1.00 0.00 C ATOM 0 H ALA A 15 17.274 61.584 63.669 1.00 0.00 H new ATOM 0 HA ALA A 15 17.099 58.625 63.509 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.609 59.045 61.120 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.231 60.033 61.659 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.838 60.774 61.471 1.00 0.00 H new ATOM 195 N GLN A 16 19.859 60.335 63.745 1.00 0.00 N ATOM 196 CA GLN A 16 21.334 60.189 63.906 1.00 0.00 C ATOM 197 C GLN A 16 21.638 59.567 65.269 1.00 0.00 C ATOM 198 O GLN A 16 22.474 58.691 65.377 1.00 0.00 O ATOM 199 CB GLN A 16 22.005 61.568 63.811 1.00 0.00 C ATOM 200 CG GLN A 16 21.285 62.446 62.779 1.00 0.00 C ATOM 201 CD GLN A 16 20.826 61.601 61.586 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.554 61.529 61.305 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.633 61.002 60.903 1.00 0.00 N flip ATOM 0 H GLN A 16 19.490 61.263 63.951 1.00 0.00 H new ATOM 0 HA GLN A 16 21.721 59.545 63.116 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.989 62.055 64.786 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.052 61.451 63.531 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.425 62.931 63.241 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.952 63.238 62.437 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.628 61.058 61.122 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.316 60.443 60.111 1.00 0.00 H new HETATM 212 N NH2 A 17 20.981 59.974 66.320 1.00 0.00 N TER 215 NH2 A 17 HETATM 216 LA LA A 18 22.205 66.837 58.207 1.00 0.00 LA