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+ -113:sc=4.25e-06 (180deg=-0.131) USER MOD Single : A 2 LYS NZ :NH3+ 154:sc= -0.162 (180deg=-0.877) 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= -11.8! C(o=-12!,f=-9.5!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.578 62.298 61.175 1.00 0.00 N ATOM 8 CA ASP A 1 24.755 63.051 60.188 1.00 0.00 C ATOM 9 C ASP A 1 23.965 62.072 59.314 1.00 0.00 C ATOM 10 O ASP A 1 24.494 61.092 58.828 1.00 0.00 O ATOM 11 CB ASP A 1 25.672 63.896 59.304 1.00 0.00 C ATOM 12 CG ASP A 1 24.884 65.077 58.740 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.674 64.958 58.636 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.502 66.079 58.422 1.00 0.00 O ATOM 0 H1 ASP A 1 25.220 62.478 62.135 1.00 0.00 H new ATOM 0 H2 ASP A 1 25.521 61.280 60.970 1.00 0.00 H new ATOM 0 H3 ASP A 1 26.568 62.609 61.111 1.00 0.00 H new ATOM 0 HA ASP A 1 24.058 63.699 60.720 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.523 64.255 59.882 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.072 63.290 58.491 1.00 0.00 H new ATOM 19 N LYS A 2 22.699 62.328 59.114 1.00 0.00 N ATOM 20 CA LYS A 2 21.873 61.412 58.276 1.00 0.00 C ATOM 21 C LYS A 2 22.162 61.658 56.792 1.00 0.00 C ATOM 22 O LYS A 2 21.782 60.878 55.941 1.00 0.00 O ATOM 23 CB LYS A 2 20.390 61.673 58.550 1.00 0.00 C ATOM 24 CG LYS A 2 19.537 60.778 57.649 1.00 0.00 C ATOM 25 CD LYS A 2 18.733 61.647 56.680 1.00 0.00 C ATOM 26 CE LYS A 2 17.737 60.774 55.915 1.00 0.00 C ATOM 27 NZ LYS A 2 16.771 60.167 56.874 1.00 0.00 N ATOM 0 H LYS A 2 22.202 63.133 59.495 1.00 0.00 H new ATOM 0 HA LYS A 2 22.120 60.380 58.525 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.163 61.474 59.597 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.155 62.721 58.366 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.174 60.090 57.094 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.864 60.171 58.254 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.203 62.426 57.228 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.404 62.148 55.982 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.205 61.373 55.176 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.266 59.992 55.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.879 59.958 56.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.170 59.286 57.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.589 60.833 57.652 1.00 0.00 H new ATOM 41 N ASP A 3 22.824 62.736 56.471 1.00 0.00 N ATOM 42 CA ASP A 3 23.125 63.022 55.039 1.00 0.00 C ATOM 43 C ASP A 3 24.640 63.055 54.828 1.00 0.00 C ATOM 44 O ASP A 3 25.150 62.564 53.841 1.00 0.00 O ATOM 45 CB ASP A 3 22.529 64.378 54.654 1.00 0.00 C ATOM 46 CG ASP A 3 21.411 64.174 53.630 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.959 63.049 53.492 1.00 0.00 O ATOM 48 OD2 ASP A 3 21.026 65.146 53.002 1.00 0.00 O ATOM 0 H ASP A 3 23.168 63.429 57.136 1.00 0.00 H new ATOM 0 HA ASP A 3 22.690 62.241 54.416 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.138 64.880 55.539 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.304 65.022 54.238 1.00 0.00 H new ATOM 53 N GLY A 4 25.365 63.635 55.745 1.00 0.00 N ATOM 54 CA GLY A 4 26.846 63.701 55.592 1.00 0.00 C ATOM 55 C GLY A 4 27.269 65.156 55.381 1.00 0.00 C ATOM 56 O GLY A 4 27.955 65.482 54.433 1.00 0.00 O ATOM 0 H GLY A 4 24.996 64.066 56.593 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.333 63.294 56.478 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.163 63.092 54.746 1.00 0.00 H new ATOM 60 N ASP A 5 26.864 66.032 56.259 1.00 0.00 N ATOM 61 CA ASP A 5 27.241 67.468 56.112 1.00 0.00 C ATOM 62 C ASP A 5 27.870 67.966 57.415 1.00 0.00 C ATOM 63 O ASP A 5 28.207 69.125 57.549 1.00 0.00 O ATOM 64 CB ASP A 5 25.998 68.315 55.791 1.00 0.00 C ATOM 65 CG ASP A 5 24.721 67.504 56.039 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.221 67.549 57.150 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.268 66.852 55.112 1.00 0.00 O ATOM 0 H ASP A 5 26.288 65.816 57.073 1.00 0.00 H new ATOM 0 HA ASP A 5 27.957 67.563 55.295 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.992 69.213 56.409 1.00 0.00 H new ATOM 0 HB3 ASP A 5 26.032 68.643 54.752 1.00 0.00 H new ATOM 72 N GLY A 6 28.034 67.099 58.379 1.00 0.00 N ATOM 73 CA GLY A 6 28.643 67.527 59.670 1.00 0.00 C ATOM 74 C GLY A 6 27.622 68.329 60.478 1.00 0.00 C ATOM 75 O GLY A 6 27.969 69.060 61.384 1.00 0.00 O ATOM 0 H GLY A 6 27.773 66.114 58.327 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.967 66.655 60.238 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.530 68.132 59.482 1.00 0.00 H new ATOM 79 N TYR A 7 26.364 68.199 60.157 1.00 0.00 N ATOM 80 CA TYR A 7 25.324 68.956 60.908 1.00 0.00 C ATOM 81 C TYR A 7 24.072 68.091 61.062 1.00 0.00 C ATOM 82 O TYR A 7 23.527 67.595 60.096 1.00 0.00 O ATOM 83 CB TYR A 7 24.970 70.233 60.145 1.00 0.00 C ATOM 84 CG TYR A 7 26.232 71.009 59.853 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.990 71.535 60.906 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.645 71.201 58.529 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.160 72.253 60.635 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.815 71.920 58.258 1.00 0.00 C ATOM 89 CZ TYR A 7 28.573 72.446 59.311 1.00 0.00 C ATOM 90 OH TYR A 7 29.727 73.152 59.044 1.00 0.00 O ATOM 0 H TYR A 7 26.012 67.602 59.408 1.00 0.00 H new ATOM 0 HA TYR A 7 25.708 69.217 61.894 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.459 69.984 59.215 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.283 70.842 60.732 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.672 71.387 61.927 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.061 70.794 57.717 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.745 72.659 61.447 1.00 0.00 H new ATOM 0 HE2 TYR A 7 28.133 72.069 57.237 1.00 0.00 H new ATOM 0 HH TYR A 7 29.869 73.192 58.075 1.00 0.00 H new ATOM 100 N ILE A 8 23.615 67.912 62.272 1.00 0.00 N ATOM 101 CA ILE A 8 22.397 67.084 62.506 1.00 0.00 C ATOM 102 C ILE A 8 21.252 67.994 62.953 1.00 0.00 C ATOM 103 O ILE A 8 21.368 68.726 63.917 1.00 0.00 O ATOM 104 CB ILE A 8 22.693 66.054 63.598 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.613 64.976 63.028 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.391 65.404 64.072 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.039 65.201 63.532 1.00 0.00 C ATOM 0 H ILE A 8 24.036 68.306 63.113 1.00 0.00 H new ATOM 0 HA ILE A 8 22.114 66.568 61.588 1.00 0.00 H new ATOM 0 HB ILE A 8 23.173 66.550 64.442 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.262 63.988 63.327 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.593 65.005 61.939 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.612 64.672 64.849 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.727 66.170 64.473 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.906 64.906 63.232 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.695 64.431 63.125 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.388 66.182 63.210 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.052 65.150 64.621 1.00 0.00 H new ATOM 119 N SER A 9 20.146 67.958 62.263 1.00 0.00 N ATOM 120 CA SER A 9 18.997 68.825 62.654 1.00 0.00 C ATOM 121 C SER A 9 18.189 68.135 63.755 1.00 0.00 C ATOM 122 O SER A 9 18.383 66.971 64.044 1.00 0.00 O ATOM 123 CB SER A 9 18.094 69.069 61.443 1.00 0.00 C ATOM 124 OG SER A 9 18.855 69.664 60.400 1.00 0.00 O ATOM 0 H SER A 9 19.987 67.367 61.447 1.00 0.00 H new ATOM 0 HA SER A 9 19.377 69.779 63.019 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.662 68.128 61.102 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.264 69.719 61.719 1.00 0.00 H new ATOM 0 HG SER A 9 18.279 69.820 59.623 1.00 0.00 H new ATOM 130 N ALA A 10 17.282 68.844 64.371 1.00 0.00 N ATOM 131 CA ALA A 10 16.462 68.224 65.449 1.00 0.00 C ATOM 132 C ALA A 10 15.847 66.925 64.928 1.00 0.00 C ATOM 133 O ALA A 10 16.217 65.843 65.339 1.00 0.00 O ATOM 134 CB ALA A 10 15.348 69.187 65.864 1.00 0.00 C ATOM 0 H ALA A 10 17.074 69.823 64.175 1.00 0.00 H new ATOM 0 HA ALA A 10 17.093 68.011 66.312 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.749 68.732 66.653 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.787 70.115 66.231 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.713 69.401 65.004 1.00 0.00 H new ATOM 140 N ALA A 11 14.915 67.021 64.020 1.00 0.00 N ATOM 141 CA ALA A 11 14.286 65.789 63.469 1.00 0.00 C ATOM 142 C ALA A 11 15.384 64.860 62.949 1.00 0.00 C ATOM 143 O ALA A 11 15.193 63.668 62.813 1.00 0.00 O ATOM 144 CB ALA A 11 13.346 66.164 62.322 1.00 0.00 C ATOM 0 H ALA A 11 14.563 67.898 63.637 1.00 0.00 H new ATOM 0 HA ALA A 11 13.716 65.285 64.249 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.886 65.262 61.919 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.569 66.833 62.692 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.912 66.665 61.536 1.00 0.00 H new ATOM 150 N GLU A 12 16.535 65.402 62.662 1.00 0.00 N ATOM 151 CA GLU A 12 17.657 64.564 62.155 1.00 0.00 C ATOM 152 C GLU A 12 18.295 63.819 63.328 1.00 0.00 C ATOM 153 O GLU A 12 18.312 62.605 63.374 1.00 0.00 O ATOM 154 CB GLU A 12 18.700 65.469 61.501 1.00 0.00 C ATOM 155 CG GLU A 12 19.360 64.739 60.332 1.00 0.00 C ATOM 156 CD GLU A 12 20.145 65.748 59.493 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.677 66.682 60.073 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.201 65.572 58.284 1.00 0.00 O ATOM 0 H GLU A 12 16.747 66.395 62.758 1.00 0.00 H new ATOM 0 HA GLU A 12 17.284 63.846 61.424 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.229 66.387 61.149 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.454 65.758 62.233 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.025 63.959 60.703 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.604 64.248 59.720 1.00 0.00 H new ATOM 165 N ALA A 13 18.811 64.542 64.283 1.00 0.00 N ATOM 166 CA ALA A 13 19.439 63.886 65.462 1.00 0.00 C ATOM 167 C ALA A 13 18.514 62.779 65.944 1.00 0.00 C ATOM 168 O ALA A 13 18.946 61.716 66.343 1.00 0.00 O ATOM 169 CB ALA A 13 19.619 64.913 66.579 1.00 0.00 C ATOM 0 H ALA A 13 18.824 65.562 64.297 1.00 0.00 H new ATOM 0 HA ALA A 13 20.411 63.476 65.190 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.079 64.434 67.443 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.260 65.722 66.229 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.647 65.316 66.862 1.00 0.00 H new ATOM 175 N ALA A 14 17.239 63.023 65.893 1.00 0.00 N ATOM 176 CA ALA A 14 16.271 61.984 66.331 1.00 0.00 C ATOM 177 C ALA A 14 16.677 60.663 65.687 1.00 0.00 C ATOM 178 O ALA A 14 16.576 59.607 66.279 1.00 0.00 O ATOM 179 CB ALA A 14 14.861 62.368 65.877 1.00 0.00 C ATOM 0 H ALA A 14 16.824 63.896 65.567 1.00 0.00 H new ATOM 0 HA ALA A 14 16.275 61.894 67.417 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.154 61.604 66.200 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.585 63.326 66.317 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.838 62.448 64.790 1.00 0.00 H new ATOM 185 N ALA A 15 17.150 60.726 64.474 1.00 0.00 N ATOM 186 CA ALA A 15 17.583 59.487 63.773 1.00 0.00 C ATOM 187 C ALA A 15 19.074 59.265 64.030 1.00 0.00 C ATOM 188 O ALA A 15 19.540 58.146 64.115 1.00 0.00 O ATOM 189 CB ALA A 15 17.343 59.638 62.269 1.00 0.00 C ATOM 0 H ALA A 15 17.255 61.586 63.936 1.00 0.00 H new ATOM 0 HA ALA A 15 17.012 58.636 64.145 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.661 58.730 61.757 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.282 59.806 62.085 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.915 60.486 61.893 1.00 0.00 H new ATOM 195 N GLN A 16 19.828 60.326 64.155 1.00 0.00 N ATOM 196 CA GLN A 16 21.288 60.175 64.408 1.00 0.00 C ATOM 197 C GLN A 16 21.512 59.791 65.871 1.00 0.00 C ATOM 198 O GLN A 16 20.842 60.291 66.753 1.00 0.00 O ATOM 199 CB GLN A 16 22.009 61.498 64.111 1.00 0.00 C ATOM 200 CG GLN A 16 21.397 62.184 62.880 1.00 0.00 C ATOM 201 CD GLN A 16 20.950 61.141 61.851 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.766 60.496 61.224 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.676 60.950 61.653 1.00 0.00 N ATOM 0 H GLN A 16 19.495 61.288 64.093 1.00 0.00 H new ATOM 0 HA GLN A 16 21.687 59.396 63.758 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.938 62.159 64.975 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.069 61.310 63.940 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.545 62.794 63.182 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.127 62.857 62.431 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.991 61.492 62.180 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.364 60.259 60.971 1.00 0.00 H new