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+ 136:sc= 0.00678 (180deg=-0.278) 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=-12!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.732 62.433 61.267 1.00 0.00 N ATOM 8 CA ASP A 1 24.858 63.239 60.368 1.00 0.00 C ATOM 9 C ASP A 1 24.243 62.323 59.308 1.00 0.00 C ATOM 10 O ASP A 1 24.917 61.501 58.719 1.00 0.00 O ATOM 11 CB ASP A 1 25.697 64.327 59.690 1.00 0.00 C ATOM 12 CG ASP A 1 24.881 64.991 58.580 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.665 64.940 58.653 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.487 65.539 57.674 1.00 0.00 O ATOM 0 H1 ASP A 1 26.622 62.944 61.435 1.00 0.00 H new ATOM 0 H2 ASP A 1 25.247 62.275 62.173 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.938 61.517 60.821 1.00 0.00 H new ATOM 0 HA ASP A 1 24.061 63.706 60.947 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.005 65.072 60.424 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.607 63.893 59.276 1.00 0.00 H new ATOM 19 N LYS A 2 22.966 62.450 59.064 1.00 0.00 N ATOM 20 CA LYS A 2 22.316 61.575 58.045 1.00 0.00 C ATOM 21 C LYS A 2 22.098 62.358 56.749 1.00 0.00 C ATOM 22 O LYS A 2 21.347 61.948 55.886 1.00 0.00 O ATOM 23 CB LYS A 2 20.968 61.081 58.573 1.00 0.00 C ATOM 24 CG LYS A 2 20.324 60.162 57.533 1.00 0.00 C ATOM 25 CD LYS A 2 19.286 59.267 58.210 1.00 0.00 C ATOM 26 CE LYS A 2 17.882 59.721 57.808 1.00 0.00 C ATOM 27 NZ LYS A 2 17.413 58.912 56.647 1.00 0.00 N ATOM 0 H LYS A 2 22.347 63.118 59.523 1.00 0.00 H new ATOM 0 HA LYS A 2 22.964 60.721 57.846 1.00 0.00 H new ATOM 0 HB2 LYS A 2 21.106 60.546 59.512 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.314 61.928 58.782 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.851 60.756 56.751 1.00 0.00 H new ATOM 0 HG3 LYS A 2 21.087 59.551 57.051 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.441 58.228 57.919 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.399 59.315 59.293 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.196 59.605 58.647 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.891 60.779 57.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.458 59.220 56.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 18.063 59.045 55.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.390 57.906 56.911 1.00 0.00 H new ATOM 41 N ASP A 3 22.749 63.477 56.602 1.00 0.00 N ATOM 42 CA ASP A 3 22.580 64.279 55.358 1.00 0.00 C ATOM 43 C ASP A 3 23.922 64.381 54.632 1.00 0.00 C ATOM 44 O ASP A 3 24.004 64.875 53.524 1.00 0.00 O ATOM 45 CB ASP A 3 22.087 65.682 55.717 1.00 0.00 C ATOM 46 CG ASP A 3 21.646 66.408 54.445 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.142 65.745 53.554 1.00 0.00 O ATOM 48 OD2 ASP A 3 21.819 67.614 54.384 1.00 0.00 O ATOM 0 H ASP A 3 23.391 63.872 57.289 1.00 0.00 H new ATOM 0 HA ASP A 3 21.851 63.793 54.709 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.256 65.618 56.419 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.880 66.242 56.212 1.00 0.00 H new ATOM 53 N GLY A 4 24.977 63.919 55.246 1.00 0.00 N ATOM 54 CA GLY A 4 26.312 63.992 54.589 1.00 0.00 C ATOM 55 C GLY A 4 26.732 65.456 54.456 1.00 0.00 C ATOM 56 O GLY A 4 27.423 65.833 53.531 1.00 0.00 O ATOM 0 H GLY A 4 24.972 63.495 56.173 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.049 63.442 55.175 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.272 63.523 53.606 1.00 0.00 H new ATOM 60 N ASP A 5 26.318 66.285 55.375 1.00 0.00 N ATOM 61 CA ASP A 5 26.690 67.725 55.303 1.00 0.00 C ATOM 62 C ASP A 5 27.638 68.066 56.456 1.00 0.00 C ATOM 63 O ASP A 5 28.590 68.802 56.291 1.00 0.00 O ATOM 64 CB ASP A 5 25.427 68.583 55.405 1.00 0.00 C ATOM 65 CG ASP A 5 24.875 68.516 56.830 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.226 67.534 57.149 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.111 69.450 57.579 1.00 0.00 O ATOM 0 H ASP A 5 25.738 66.026 56.173 1.00 0.00 H new ATOM 0 HA ASP A 5 27.188 67.926 54.355 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.654 69.616 55.140 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.677 68.230 54.697 1.00 0.00 H new ATOM 72 N GLY A 6 27.385 67.537 57.622 1.00 0.00 N ATOM 73 CA GLY A 6 28.274 67.832 58.783 1.00 0.00 C ATOM 74 C GLY A 6 27.449 68.422 59.928 1.00 0.00 C ATOM 75 O GLY A 6 27.980 68.841 60.937 1.00 0.00 O ATOM 0 H GLY A 6 26.602 66.914 57.821 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.772 66.920 59.113 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.055 68.532 58.487 1.00 0.00 H new ATOM 79 N TYR A 7 26.153 68.458 59.780 1.00 0.00 N ATOM 80 CA TYR A 7 25.294 69.020 60.860 1.00 0.00 C ATOM 81 C TYR A 7 24.061 68.133 61.036 1.00 0.00 C ATOM 82 O TYR A 7 23.537 67.592 60.083 1.00 0.00 O ATOM 83 CB TYR A 7 24.848 70.432 60.475 1.00 0.00 C ATOM 84 CG TYR A 7 25.984 71.403 60.692 1.00 0.00 C ATOM 85 CD1 TYR A 7 27.124 71.342 59.881 1.00 0.00 C ATOM 86 CD2 TYR A 7 25.895 72.369 61.701 1.00 0.00 C ATOM 87 CE1 TYR A 7 28.174 72.246 60.081 1.00 0.00 C ATOM 88 CE2 TYR A 7 26.945 73.272 61.901 1.00 0.00 C ATOM 89 CZ TYR A 7 28.084 73.211 61.090 1.00 0.00 C ATOM 90 OH TYR A 7 29.119 74.102 61.286 1.00 0.00 O ATOM 0 H TYR A 7 25.652 68.122 58.957 1.00 0.00 H new ATOM 0 HA TYR A 7 25.858 69.057 61.792 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.534 70.452 59.431 1.00 0.00 H new ATOM 0 HB3 TYR A 7 23.986 70.727 61.073 1.00 0.00 H new ATOM 0 HD1 TYR A 7 27.193 70.598 59.101 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.015 72.417 62.326 1.00 0.00 H new ATOM 0 HE1 TYR A 7 29.054 72.198 59.456 1.00 0.00 H new ATOM 0 HE2 TYR A 7 26.877 74.016 62.681 1.00 0.00 H new ATOM 0 HH TYR A 7 28.896 74.705 62.025 1.00 0.00 H new ATOM 100 N ILE A 8 23.590 67.986 62.244 1.00 0.00 N ATOM 101 CA ILE A 8 22.385 67.140 62.481 1.00 0.00 C ATOM 102 C ILE A 8 21.227 68.037 62.925 1.00 0.00 C ATOM 103 O ILE A 8 21.347 68.802 63.862 1.00 0.00 O ATOM 104 CB ILE A 8 22.690 66.108 63.570 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.656 65.066 63.014 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.402 65.405 64.004 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.006 65.185 63.723 1.00 0.00 C ATOM 0 H ILE A 8 23.988 68.416 63.079 1.00 0.00 H new ATOM 0 HA ILE A 8 22.112 66.618 61.564 1.00 0.00 H new ATOM 0 HB ILE A 8 23.132 66.615 64.428 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.247 64.065 63.155 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.784 65.210 61.941 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.630 64.673 64.779 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.700 66.141 64.396 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.957 64.899 63.147 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.694 64.439 63.324 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.416 66.182 63.560 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.872 65.019 64.792 1.00 0.00 H new ATOM 119 N SER A 9 20.109 67.954 62.259 1.00 0.00 N ATOM 120 CA SER A 9 18.949 68.807 62.644 1.00 0.00 C ATOM 121 C SER A 9 18.149 68.121 63.755 1.00 0.00 C ATOM 122 O SER A 9 18.462 67.024 64.172 1.00 0.00 O ATOM 123 CB SER A 9 18.052 69.027 61.425 1.00 0.00 C ATOM 124 OG SER A 9 18.806 69.656 60.397 1.00 0.00 O ATOM 0 H SER A 9 19.948 67.333 61.466 1.00 0.00 H new ATOM 0 HA SER A 9 19.312 69.769 63.006 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.658 68.074 61.072 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.196 69.646 61.695 1.00 0.00 H new ATOM 0 HG SER A 9 18.236 69.798 59.613 1.00 0.00 H new ATOM 130 N ALA A 10 17.121 68.764 64.239 1.00 0.00 N ATOM 131 CA ALA A 10 16.301 68.156 65.326 1.00 0.00 C ATOM 132 C ALA A 10 15.809 66.773 64.892 1.00 0.00 C ATOM 133 O ALA A 10 16.317 65.759 65.328 1.00 0.00 O ATOM 134 CB ALA A 10 15.098 69.055 65.618 1.00 0.00 C ATOM 0 H ALA A 10 16.813 69.685 63.928 1.00 0.00 H new ATOM 0 HA ALA A 10 16.911 68.056 66.224 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.497 68.612 66.412 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.447 70.039 65.932 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.492 69.155 64.718 1.00 0.00 H new ATOM 140 N ALA A 11 14.823 66.722 64.038 1.00 0.00 N ATOM 141 CA ALA A 11 14.302 65.403 63.583 1.00 0.00 C ATOM 142 C ALA A 11 15.459 64.562 63.044 1.00 0.00 C ATOM 143 O ALA A 11 15.374 63.353 62.957 1.00 0.00 O ATOM 144 CB ALA A 11 13.265 65.614 62.478 1.00 0.00 C ATOM 0 H ALA A 11 14.357 67.536 63.637 1.00 0.00 H new ATOM 0 HA ALA A 11 13.834 64.887 64.422 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.885 64.648 62.146 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.441 66.215 62.862 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.729 66.129 61.637 1.00 0.00 H new ATOM 150 N GLU A 12 16.542 65.194 62.687 1.00 0.00 N ATOM 151 CA GLU A 12 17.709 64.434 62.160 1.00 0.00 C ATOM 152 C GLU A 12 18.408 63.729 63.322 1.00 0.00 C ATOM 153 O GLU A 12 18.503 62.519 63.362 1.00 0.00 O ATOM 154 CB GLU A 12 18.682 65.404 61.489 1.00 0.00 C ATOM 155 CG GLU A 12 19.385 64.705 60.326 1.00 0.00 C ATOM 156 CD GLU A 12 20.142 65.740 59.490 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.660 66.680 60.074 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.193 65.576 58.280 1.00 0.00 O ATOM 0 H GLU A 12 16.669 66.205 62.738 1.00 0.00 H new ATOM 0 HA GLU A 12 17.374 63.696 61.431 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.145 66.281 61.128 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.417 65.756 62.213 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.076 63.952 60.705 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.655 64.185 59.706 1.00 0.00 H new ATOM 165 N ALA A 13 18.884 64.481 64.275 1.00 0.00 N ATOM 166 CA ALA A 13 19.564 63.868 65.448 1.00 0.00 C ATOM 167 C ALA A 13 18.745 62.675 65.915 1.00 0.00 C ATOM 168 O ALA A 13 19.271 61.649 66.296 1.00 0.00 O ATOM 169 CB ALA A 13 19.647 64.892 66.579 1.00 0.00 C ATOM 0 H ALA A 13 18.830 65.499 64.291 1.00 0.00 H new ATOM 0 HA ALA A 13 20.569 63.550 65.171 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.145 64.444 67.439 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.214 65.760 66.243 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.642 65.203 66.863 1.00 0.00 H new ATOM 175 N ALA A 14 17.453 62.807 65.876 1.00 0.00 N ATOM 176 CA ALA A 14 16.582 61.681 66.307 1.00 0.00 C ATOM 177 C ALA A 14 17.042 60.417 65.587 1.00 0.00 C ATOM 178 O ALA A 14 17.022 59.331 66.131 1.00 0.00 O ATOM 179 CB ALA A 14 15.128 61.983 65.939 1.00 0.00 C ATOM 0 H ALA A 14 16.961 63.644 65.565 1.00 0.00 H new ATOM 0 HA ALA A 14 16.650 61.545 67.386 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.493 61.156 66.256 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.809 62.898 66.438 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.045 62.111 64.860 1.00 0.00 H new ATOM 185 N ALA A 15 17.465 60.561 64.362 1.00 0.00 N ATOM 186 CA ALA A 15 17.941 59.382 63.590 1.00 0.00 C ATOM 187 C ALA A 15 19.453 59.232 63.779 1.00 0.00 C ATOM 188 O ALA A 15 20.017 58.182 63.543 1.00 0.00 O ATOM 189 CB ALA A 15 17.630 59.587 62.105 1.00 0.00 C ATOM 0 H ALA A 15 17.501 61.449 63.861 1.00 0.00 H new ATOM 0 HA ALA A 15 17.437 58.483 63.945 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.978 58.724 61.538 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.554 59.699 61.971 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.136 60.484 61.748 1.00 0.00 H new ATOM 195 N GLN A 16 20.114 60.277 64.205 1.00 0.00 N ATOM 196 CA GLN A 16 21.589 60.192 64.409 1.00 0.00 C ATOM 197 C GLN A 16 21.883 59.942 65.890 1.00 0.00 C ATOM 198 O GLN A 16 22.314 60.834 66.594 1.00 0.00 O ATOM 199 CB GLN A 16 22.256 61.504 63.975 1.00 0.00 C ATOM 200 CG GLN A 16 21.447 62.170 62.855 1.00 0.00 C ATOM 201 CD GLN A 16 20.977 61.117 61.847 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.759 61.175 61.383 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.725 60.232 61.483 1.00 0.00 N flip ATOM 0 H GLN A 16 19.697 61.183 64.420 1.00 0.00 H new ATOM 0 HA GLN A 16 21.985 59.373 63.809 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.334 62.179 64.827 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.271 61.307 63.631 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.587 62.690 63.277 1.00 0.00 H new ATOM 0 HG3 GLN A 16 22.057 62.920 62.351 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.677 60.187 61.846 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.401 59.533 60.814 1.00 0.00 H new