USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 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+ 143:sc= 0.00351 (180deg=-0.469) 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 : amide:sc= -9.73! C(o=-9.7!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.637 62.329 61.130 1.00 0.00 N ATOM 8 CA ASP A 1 24.812 63.043 60.115 1.00 0.00 C ATOM 9 C ASP A 1 24.027 62.028 59.282 1.00 0.00 C ATOM 10 O ASP A 1 24.555 61.025 58.846 1.00 0.00 O ATOM 11 CB ASP A 1 25.724 63.860 59.201 1.00 0.00 C ATOM 12 CG ASP A 1 24.908 64.952 58.507 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.695 64.939 58.644 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.512 65.783 57.852 1.00 0.00 O ATOM 0 H1 ASP A 1 26.547 62.819 61.244 1.00 0.00 H new ATOM 0 H2 ASP A 1 25.134 62.317 62.040 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.806 61.352 60.815 1.00 0.00 H new ATOM 0 HA ASP A 1 24.113 63.709 60.621 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.531 64.308 59.781 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.188 63.211 58.458 1.00 0.00 H new ATOM 19 N LYS A 2 22.766 62.283 59.063 1.00 0.00 N ATOM 20 CA LYS A 2 21.940 61.333 58.263 1.00 0.00 C ATOM 21 C LYS A 2 22.401 61.337 56.802 1.00 0.00 C ATOM 22 O LYS A 2 22.766 60.315 56.255 1.00 0.00 O ATOM 23 CB LYS A 2 20.472 61.758 58.331 1.00 0.00 C ATOM 24 CG LYS A 2 19.575 60.526 58.185 1.00 0.00 C ATOM 25 CD LYS A 2 19.007 60.471 56.765 1.00 0.00 C ATOM 26 CE LYS A 2 17.515 60.137 56.823 1.00 0.00 C ATOM 27 NZ LYS A 2 16.840 60.660 55.601 1.00 0.00 N ATOM 0 H LYS A 2 22.272 63.108 59.403 1.00 0.00 H new ATOM 0 HA LYS A 2 22.055 60.329 58.671 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.271 62.257 59.279 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.253 62.476 57.540 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.145 59.621 58.395 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.763 60.566 58.911 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.157 61.428 56.265 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.536 59.719 56.179 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.376 59.058 56.895 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.068 60.576 57.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.826 60.433 55.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.962 61.692 55.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.260 60.221 54.757 1.00 0.00 H new ATOM 41 N ASP A 3 22.380 62.474 56.163 1.00 0.00 N ATOM 42 CA ASP A 3 22.807 62.534 54.735 1.00 0.00 C ATOM 43 C ASP A 3 24.277 62.949 54.647 1.00 0.00 C ATOM 44 O ASP A 3 24.897 62.847 53.607 1.00 0.00 O ATOM 45 CB ASP A 3 21.946 63.556 53.990 1.00 0.00 C ATOM 46 CG ASP A 3 20.667 62.881 53.492 1.00 0.00 C ATOM 47 OD1 ASP A 3 19.927 62.375 54.319 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.449 62.883 52.291 1.00 0.00 O ATOM 0 H ASP A 3 22.086 63.364 56.566 1.00 0.00 H new ATOM 0 HA ASP A 3 22.685 61.550 54.283 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.698 64.387 54.650 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.502 63.971 53.149 1.00 0.00 H new ATOM 53 N GLY A 4 24.841 63.418 55.725 1.00 0.00 N ATOM 54 CA GLY A 4 26.270 63.840 55.693 1.00 0.00 C ATOM 55 C GLY A 4 26.380 65.205 55.012 1.00 0.00 C ATOM 56 O GLY A 4 27.152 65.391 54.092 1.00 0.00 O ATOM 0 H GLY A 4 24.375 63.527 56.626 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.668 63.893 56.706 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.866 63.103 55.155 1.00 0.00 H new ATOM 60 N ASP A 5 25.612 66.161 55.457 1.00 0.00 N ATOM 61 CA ASP A 5 25.668 67.513 54.837 1.00 0.00 C ATOM 62 C ASP A 5 26.616 68.403 55.642 1.00 0.00 C ATOM 63 O ASP A 5 27.396 69.154 55.090 1.00 0.00 O ATOM 64 CB ASP A 5 24.268 68.130 54.838 1.00 0.00 C ATOM 65 CG ASP A 5 23.809 68.343 56.282 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.205 67.559 57.131 1.00 0.00 O ATOM 67 OD2 ASP A 5 23.071 69.285 56.515 1.00 0.00 O ATOM 0 H ASP A 5 24.947 66.063 56.224 1.00 0.00 H new ATOM 0 HA ASP A 5 26.030 67.429 53.812 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.277 69.080 54.303 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.570 67.476 54.315 1.00 0.00 H new ATOM 72 N GLY A 6 26.554 68.326 56.943 1.00 0.00 N ATOM 73 CA GLY A 6 27.451 69.168 57.782 1.00 0.00 C ATOM 74 C GLY A 6 27.100 68.981 59.260 1.00 0.00 C ATOM 75 O GLY A 6 27.966 68.845 60.100 1.00 0.00 O ATOM 0 H GLY A 6 25.921 67.716 57.461 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.491 68.894 57.608 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.347 70.217 57.503 1.00 0.00 H new ATOM 79 N TYR A 7 25.836 68.979 59.587 1.00 0.00 N ATOM 80 CA TYR A 7 25.440 68.806 61.013 1.00 0.00 C ATOM 81 C TYR A 7 24.132 68.014 61.100 1.00 0.00 C ATOM 82 O TYR A 7 23.564 67.615 60.099 1.00 0.00 O ATOM 83 CB TYR A 7 25.246 70.181 61.658 1.00 0.00 C ATOM 84 CG TYR A 7 24.355 71.028 60.782 1.00 0.00 C ATOM 85 CD1 TYR A 7 24.871 71.614 59.620 1.00 0.00 C ATOM 86 CD2 TYR A 7 23.014 71.227 61.130 1.00 0.00 C ATOM 87 CE1 TYR A 7 24.045 72.399 58.806 1.00 0.00 C ATOM 88 CE2 TYR A 7 22.188 72.012 60.316 1.00 0.00 C ATOM 89 CZ TYR A 7 22.703 72.598 59.154 1.00 0.00 C ATOM 90 OH TYR A 7 21.889 73.371 58.351 1.00 0.00 O ATOM 0 H TYR A 7 25.063 69.089 58.930 1.00 0.00 H new ATOM 0 HA TYR A 7 26.224 68.261 61.538 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.802 70.071 62.647 1.00 0.00 H new ATOM 0 HB3 TYR A 7 26.211 70.670 61.794 1.00 0.00 H new ATOM 0 HD1 TYR A 7 25.906 71.461 59.351 1.00 0.00 H new ATOM 0 HD2 TYR A 7 22.616 70.775 62.027 1.00 0.00 H new ATOM 0 HE1 TYR A 7 24.443 72.851 57.910 1.00 0.00 H new ATOM 0 HE2 TYR A 7 21.153 72.165 60.585 1.00 0.00 H new ATOM 0 HH TYR A 7 20.988 73.406 58.736 1.00 0.00 H new ATOM 100 N ILE A 8 23.652 67.788 62.295 1.00 0.00 N ATOM 101 CA ILE A 8 22.382 67.028 62.469 1.00 0.00 C ATOM 102 C ILE A 8 21.280 67.992 62.915 1.00 0.00 C ATOM 103 O ILE A 8 21.451 68.758 63.842 1.00 0.00 O ATOM 104 CB ILE A 8 22.587 65.945 63.531 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.507 64.867 62.961 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.243 65.311 63.908 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.964 65.225 63.260 1.00 0.00 C ATOM 0 H ILE A 8 24.089 68.100 63.162 1.00 0.00 H new ATOM 0 HA ILE A 8 22.094 66.560 61.528 1.00 0.00 H new ATOM 0 HB ILE A 8 23.030 66.391 64.421 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.263 63.898 63.398 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.357 64.779 61.885 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.403 64.542 64.664 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.578 66.078 64.305 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.792 64.862 63.023 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.619 64.455 62.853 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.204 66.185 62.802 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.109 65.291 64.338 1.00 0.00 H new ATOM 119 N SER A 9 20.151 67.963 62.261 1.00 0.00 N ATOM 120 CA SER A 9 19.040 68.884 62.649 1.00 0.00 C ATOM 121 C SER A 9 18.236 68.271 63.795 1.00 0.00 C ATOM 122 O SER A 9 18.563 67.217 64.304 1.00 0.00 O ATOM 123 CB SER A 9 18.114 69.111 61.453 1.00 0.00 C ATOM 124 OG SER A 9 18.859 69.659 60.377 1.00 0.00 O ATOM 0 H SER A 9 19.948 67.344 61.476 1.00 0.00 H new ATOM 0 HA SER A 9 19.465 69.836 62.968 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.656 68.170 61.150 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.304 69.786 61.729 1.00 0.00 H new ATOM 0 HG SER A 9 18.267 69.803 59.609 1.00 0.00 H new ATOM 130 N ALA A 10 17.180 68.923 64.201 1.00 0.00 N ATOM 131 CA ALA A 10 16.348 68.381 65.311 1.00 0.00 C ATOM 132 C ALA A 10 15.708 67.065 64.866 1.00 0.00 C ATOM 133 O ALA A 10 15.989 66.014 65.406 1.00 0.00 O ATOM 134 CB ALA A 10 15.253 69.389 65.665 1.00 0.00 C ATOM 0 H ALA A 10 16.858 69.809 63.811 1.00 0.00 H new ATOM 0 HA ALA A 10 16.974 68.204 66.186 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.643 68.994 66.477 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.710 70.328 65.978 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.624 69.565 64.792 1.00 0.00 H new ATOM 140 N ALA A 11 14.853 67.112 63.881 1.00 0.00 N ATOM 141 CA ALA A 11 14.203 65.861 63.399 1.00 0.00 C ATOM 142 C ALA A 11 15.277 64.919 62.854 1.00 0.00 C ATOM 143 O ALA A 11 15.057 63.736 62.686 1.00 0.00 O ATOM 144 CB ALA A 11 13.207 66.200 62.287 1.00 0.00 C ATOM 0 H ALA A 11 14.577 67.962 63.390 1.00 0.00 H new ATOM 0 HA ALA A 11 13.674 65.379 64.221 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.731 65.285 61.934 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.447 66.879 62.674 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.733 66.678 61.461 1.00 0.00 H new ATOM 150 N GLU A 12 16.441 65.441 62.579 1.00 0.00 N ATOM 151 CA GLU A 12 17.542 64.590 62.046 1.00 0.00 C ATOM 152 C GLU A 12 18.162 63.785 63.190 1.00 0.00 C ATOM 153 O GLU A 12 18.180 62.570 63.169 1.00 0.00 O ATOM 154 CB GLU A 12 18.610 65.488 61.425 1.00 0.00 C ATOM 155 CG GLU A 12 19.308 64.752 60.284 1.00 0.00 C ATOM 156 CD GLU A 12 20.121 65.754 59.465 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.648 66.684 60.058 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.204 65.578 58.259 1.00 0.00 O ATOM 0 H GLU A 12 16.678 66.426 62.701 1.00 0.00 H new ATOM 0 HA GLU A 12 17.148 63.908 61.293 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.155 66.406 61.053 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.339 65.778 62.182 1.00 0.00 H new ATOM 0 HG2 GLU A 12 19.960 63.974 60.682 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.572 64.257 59.650 1.00 0.00 H new ATOM 165 N ALA A 13 18.663 64.457 64.192 1.00 0.00 N ATOM 166 CA ALA A 13 19.274 63.742 65.345 1.00 0.00 C ATOM 167 C ALA A 13 18.376 62.575 65.721 1.00 0.00 C ATOM 168 O ALA A 13 18.829 61.514 66.101 1.00 0.00 O ATOM 169 CB ALA A 13 19.375 64.698 66.531 1.00 0.00 C ATOM 0 H ALA A 13 18.674 65.475 64.260 1.00 0.00 H new ATOM 0 HA ALA A 13 20.268 63.382 65.080 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.822 64.180 67.379 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.996 65.551 66.259 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.379 65.047 66.803 1.00 0.00 H new ATOM 175 N ALA A 14 17.098 62.770 65.601 1.00 0.00 N ATOM 176 CA ALA A 14 16.146 61.677 65.933 1.00 0.00 C ATOM 177 C ALA A 14 16.642 60.400 65.265 1.00 0.00 C ATOM 178 O ALA A 14 16.581 59.323 65.824 1.00 0.00 O ATOM 179 CB ALA A 14 14.753 62.027 65.407 1.00 0.00 C ATOM 0 H ALA A 14 16.668 63.640 65.287 1.00 0.00 H new ATOM 0 HA ALA A 14 16.087 61.542 67.013 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.059 61.223 65.653 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.412 62.954 65.868 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.794 62.153 64.325 1.00 0.00 H new ATOM 185 N ALA A 15 17.144 60.523 64.069 1.00 0.00 N ATOM 186 CA ALA A 15 17.661 59.327 63.350 1.00 0.00 C ATOM 187 C ALA A 15 19.155 59.177 63.645 1.00 0.00 C ATOM 188 O ALA A 15 19.721 58.111 63.515 1.00 0.00 O ATOM 189 CB ALA A 15 17.455 59.505 61.844 1.00 0.00 C ATOM 0 H ALA A 15 17.219 61.402 63.557 1.00 0.00 H new ATOM 0 HA ALA A 15 17.126 58.438 63.683 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.834 58.628 61.319 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.392 59.623 61.634 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.992 60.391 61.506 1.00 0.00 H new ATOM 195 N GLN A 16 19.796 60.243 64.044 1.00 0.00 N ATOM 196 CA GLN A 16 21.253 60.169 64.348 1.00 0.00 C ATOM 197 C GLN A 16 21.448 59.844 65.830 1.00 0.00 C ATOM 198 O GLN A 16 20.973 60.560 66.689 1.00 0.00 O ATOM 199 CB GLN A 16 21.915 61.515 64.028 1.00 0.00 C ATOM 200 CG GLN A 16 21.197 62.190 62.853 1.00 0.00 C ATOM 201 CD GLN A 16 20.876 61.156 61.772 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.744 60.427 61.334 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.655 61.060 61.321 1.00 0.00 N ATOM 0 H GLN A 16 19.373 61.162 64.172 1.00 0.00 H new ATOM 0 HA GLN A 16 21.710 59.388 63.740 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.883 62.162 64.904 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.966 61.363 63.783 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.278 62.662 63.200 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.824 62.979 62.438 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.926 61.672 61.688 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.430 60.373 60.601 1.00 0.00 H new