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+ 134:sc= 0.0102 (180deg=-0.0982) USER MOD Single : A 2 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.42) USER MOD Single : A 7 TYR OH : rot 165:sc= -0.138 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0613 USER MOD Single : A 16 GLN : amide:sc= -9.11! C(o=-9.1!,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.483 62.020 60.981 1.00 0.00 N ATOM 8 CA ASP A 1 24.693 62.935 60.109 1.00 0.00 C ATOM 9 C ASP A 1 23.987 62.121 59.022 1.00 0.00 C ATOM 10 O ASP A 1 24.552 61.210 58.450 1.00 0.00 O ATOM 11 CB ASP A 1 25.634 63.952 59.460 1.00 0.00 C ATOM 12 CG ASP A 1 24.840 64.856 58.516 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.634 64.928 58.670 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.454 65.461 57.655 1.00 0.00 O ATOM 0 H1 ASP A 1 26.431 62.419 61.134 1.00 0.00 H new ATOM 0 H2 ASP A 1 25.002 61.911 61.897 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.568 61.091 60.522 1.00 0.00 H new ATOM 0 HA ASP A 1 23.948 63.459 60.708 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.123 64.551 60.228 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.420 63.435 58.909 1.00 0.00 H new ATOM 19 N LYS A 2 22.753 62.439 58.733 1.00 0.00 N ATOM 20 CA LYS A 2 22.015 61.676 57.684 1.00 0.00 C ATOM 21 C LYS A 2 21.936 62.505 56.399 1.00 0.00 C ATOM 22 O LYS A 2 21.500 62.029 55.370 1.00 0.00 O ATOM 23 CB LYS A 2 20.600 61.370 58.181 1.00 0.00 C ATOM 24 CG LYS A 2 19.808 60.655 57.084 1.00 0.00 C ATOM 25 CD LYS A 2 18.863 59.636 57.724 1.00 0.00 C ATOM 26 CE LYS A 2 18.687 58.441 56.787 1.00 0.00 C ATOM 27 NZ LYS A 2 18.325 58.928 55.426 1.00 0.00 N ATOM 0 H LYS A 2 22.226 63.191 59.176 1.00 0.00 H new ATOM 0 HA LYS A 2 22.541 60.744 57.478 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.645 60.747 59.074 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.096 62.294 58.462 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.239 61.379 56.500 1.00 0.00 H new ATOM 0 HG3 LYS A 2 20.489 60.154 56.396 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.264 59.304 58.682 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.897 60.098 57.926 1.00 0.00 H new ATOM 0 HE2 LYS A 2 19.608 57.860 56.744 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.909 57.778 57.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.882 58.156 54.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.657 59.721 55.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 19.183 59.247 54.932 1.00 0.00 H new ATOM 41 N ASP A 3 22.352 63.742 56.447 1.00 0.00 N ATOM 42 CA ASP A 3 22.292 64.592 55.224 1.00 0.00 C ATOM 43 C ASP A 3 23.648 64.571 54.514 1.00 0.00 C ATOM 44 O ASP A 3 23.783 65.042 53.402 1.00 0.00 O ATOM 45 CB ASP A 3 21.944 66.029 55.618 1.00 0.00 C ATOM 46 CG ASP A 3 21.422 66.781 54.393 1.00 0.00 C ATOM 47 OD1 ASP A 3 22.082 66.732 53.367 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.372 67.392 54.501 1.00 0.00 O ATOM 0 H ASP A 3 22.729 64.199 57.277 1.00 0.00 H new ATOM 0 HA ASP A 3 21.527 64.203 54.552 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.191 66.029 56.406 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.825 66.531 56.018 1.00 0.00 H new ATOM 53 N GLY A 4 24.652 64.030 55.145 1.00 0.00 N ATOM 54 CA GLY A 4 25.995 63.982 54.502 1.00 0.00 C ATOM 55 C GLY A 4 26.616 65.379 54.521 1.00 0.00 C ATOM 56 O GLY A 4 27.407 65.730 53.668 1.00 0.00 O ATOM 0 H GLY A 4 24.601 63.619 56.077 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.639 63.278 55.030 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.907 63.625 53.476 1.00 0.00 H new ATOM 60 N ASP A 5 26.264 66.179 55.490 1.00 0.00 N ATOM 61 CA ASP A 5 26.835 67.553 55.570 1.00 0.00 C ATOM 62 C ASP A 5 27.696 67.674 56.831 1.00 0.00 C ATOM 63 O ASP A 5 28.646 68.430 56.875 1.00 0.00 O ATOM 64 CB ASP A 5 25.698 68.578 55.624 1.00 0.00 C ATOM 65 CG ASP A 5 24.986 68.480 56.973 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.243 67.532 57.162 1.00 0.00 O ATOM 67 OD2 ASP A 5 25.197 69.356 57.795 1.00 0.00 O ATOM 0 H ASP A 5 25.605 65.940 56.231 1.00 0.00 H new ATOM 0 HA ASP A 5 27.450 67.743 54.691 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.094 69.584 55.482 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.992 68.396 54.814 1.00 0.00 H new ATOM 72 N GLY A 6 27.373 66.931 57.856 1.00 0.00 N ATOM 73 CA GLY A 6 28.174 67.000 59.111 1.00 0.00 C ATOM 74 C GLY A 6 27.298 67.523 60.250 1.00 0.00 C ATOM 75 O GLY A 6 27.526 67.228 61.406 1.00 0.00 O ATOM 0 H GLY A 6 26.589 66.279 57.878 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.562 66.013 59.361 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.034 67.655 58.970 1.00 0.00 H new ATOM 79 N TYR A 7 26.302 68.303 59.935 1.00 0.00 N ATOM 80 CA TYR A 7 25.420 68.846 60.996 1.00 0.00 C ATOM 81 C TYR A 7 24.145 68.001 61.089 1.00 0.00 C ATOM 82 O TYR A 7 23.573 67.600 60.092 1.00 0.00 O ATOM 83 CB TYR A 7 25.063 70.294 60.649 1.00 0.00 C ATOM 84 CG TYR A 7 23.855 70.723 61.441 1.00 0.00 C ATOM 85 CD1 TYR A 7 24.000 71.104 62.776 1.00 0.00 C ATOM 86 CD2 TYR A 7 22.593 70.734 60.838 1.00 0.00 C ATOM 87 CE1 TYR A 7 22.880 71.501 63.516 1.00 0.00 C ATOM 88 CE2 TYR A 7 21.471 71.130 61.575 1.00 0.00 C ATOM 89 CZ TYR A 7 21.614 71.514 62.915 1.00 0.00 C ATOM 90 OH TYR A 7 20.509 71.906 63.644 1.00 0.00 O ATOM 0 H TYR A 7 26.063 68.587 58.985 1.00 0.00 H new ATOM 0 HA TYR A 7 25.933 68.815 61.957 1.00 0.00 H new ATOM 0 HB2 TYR A 7 25.906 70.949 60.869 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.860 70.383 59.582 1.00 0.00 H new ATOM 0 HD1 TYR A 7 24.976 71.093 63.238 1.00 0.00 H new ATOM 0 HD2 TYR A 7 22.485 70.437 59.805 1.00 0.00 H new ATOM 0 HE1 TYR A 7 22.991 71.797 64.549 1.00 0.00 H new ATOM 0 HE2 TYR A 7 20.496 71.140 61.111 1.00 0.00 H new ATOM 0 HH TYR A 7 19.764 72.090 63.035 1.00 0.00 H new ATOM 100 N ILE A 8 23.693 67.745 62.286 1.00 0.00 N ATOM 101 CA ILE A 8 22.451 66.944 62.474 1.00 0.00 C ATOM 102 C ILE A 8 21.334 67.877 62.946 1.00 0.00 C ATOM 103 O ILE A 8 21.472 68.568 63.936 1.00 0.00 O ATOM 104 CB ILE A 8 22.708 65.866 63.528 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.589 64.776 62.920 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.384 65.248 63.983 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.012 64.901 63.469 1.00 0.00 C ATOM 0 H ILE A 8 24.136 68.060 63.149 1.00 0.00 H new ATOM 0 HA ILE A 8 22.159 66.468 61.538 1.00 0.00 H new ATOM 0 HB ILE A 8 23.205 66.315 64.388 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.183 63.792 63.155 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.598 64.865 61.834 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.579 64.482 64.733 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.749 66.023 64.412 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.879 64.798 63.128 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.639 64.123 63.034 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.417 65.880 63.211 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.995 64.790 64.553 1.00 0.00 H new ATOM 119 N SER A 9 20.231 67.909 62.251 1.00 0.00 N ATOM 120 CA SER A 9 19.116 68.807 62.675 1.00 0.00 C ATOM 121 C SER A 9 18.347 68.152 63.823 1.00 0.00 C ATOM 122 O SER A 9 18.590 67.014 64.175 1.00 0.00 O ATOM 123 CB SER A 9 18.163 69.051 61.501 1.00 0.00 C ATOM 124 OG SER A 9 18.878 69.637 60.421 1.00 0.00 O ATOM 0 H SER A 9 20.052 67.356 61.412 1.00 0.00 H new ATOM 0 HA SER A 9 19.530 69.760 63.003 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.712 68.111 61.184 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.349 69.707 61.810 1.00 0.00 H new ATOM 0 HG SER A 9 18.268 69.791 59.670 1.00 0.00 H new ATOM 130 N ALA A 10 17.420 68.858 64.410 1.00 0.00 N ATOM 131 CA ALA A 10 16.637 68.270 65.532 1.00 0.00 C ATOM 132 C ALA A 10 15.995 66.962 65.065 1.00 0.00 C ATOM 133 O ALA A 10 16.344 65.890 65.520 1.00 0.00 O ATOM 134 CB ALA A 10 15.544 69.250 65.965 1.00 0.00 C ATOM 0 H ALA A 10 17.171 69.815 64.161 1.00 0.00 H new ATOM 0 HA ALA A 10 17.298 68.074 66.376 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.972 68.818 66.786 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.001 70.183 66.293 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.879 69.448 65.124 1.00 0.00 H new ATOM 140 N ALA A 11 15.061 67.039 64.156 1.00 0.00 N ATOM 141 CA ALA A 11 14.404 65.797 63.658 1.00 0.00 C ATOM 142 C ALA A 11 15.465 64.868 63.068 1.00 0.00 C ATOM 143 O ALA A 11 15.247 63.685 62.896 1.00 0.00 O ATOM 144 CB ALA A 11 13.384 66.158 62.576 1.00 0.00 C ATOM 0 H ALA A 11 14.725 67.906 63.738 1.00 0.00 H new ATOM 0 HA ALA A 11 13.896 65.296 64.482 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.903 65.250 62.212 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.630 66.825 62.995 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.891 66.657 61.750 1.00 0.00 H new ATOM 150 N GLU A 12 16.616 65.399 62.758 1.00 0.00 N ATOM 151 CA GLU A 12 17.700 64.557 62.181 1.00 0.00 C ATOM 152 C GLU A 12 18.351 63.736 63.296 1.00 0.00 C ATOM 153 O GLU A 12 18.374 62.522 63.253 1.00 0.00 O ATOM 154 CB GLU A 12 18.750 65.462 61.538 1.00 0.00 C ATOM 155 CG GLU A 12 19.417 64.737 60.369 1.00 0.00 C ATOM 156 CD GLU A 12 20.168 65.755 59.510 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.688 66.704 60.078 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.208 65.575 58.301 1.00 0.00 O ATOM 0 H GLU A 12 16.852 66.384 62.880 1.00 0.00 H new ATOM 0 HA GLU A 12 17.284 63.886 61.429 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.284 66.383 61.188 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.500 65.746 62.277 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.106 63.978 60.741 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.667 64.220 59.770 1.00 0.00 H new ATOM 165 N ALA A 13 18.873 64.392 64.297 1.00 0.00 N ATOM 166 CA ALA A 13 19.516 63.654 65.418 1.00 0.00 C ATOM 167 C ALA A 13 18.595 62.523 65.846 1.00 0.00 C ATOM 168 O ALA A 13 19.025 61.422 66.125 1.00 0.00 O ATOM 169 CB ALA A 13 19.735 64.607 66.592 1.00 0.00 C ATOM 0 H ALA A 13 18.881 65.408 64.385 1.00 0.00 H new ATOM 0 HA ALA A 13 20.477 63.251 65.099 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.206 64.069 67.415 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.380 65.428 66.279 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.775 65.005 66.921 1.00 0.00 H new ATOM 175 N ALA A 14 17.324 62.785 65.879 1.00 0.00 N ATOM 176 CA ALA A 14 16.367 61.717 66.268 1.00 0.00 C ATOM 177 C ALA A 14 16.702 60.471 65.454 1.00 0.00 C ATOM 178 O ALA A 14 16.572 59.354 65.914 1.00 0.00 O ATOM 179 CB ALA A 14 14.937 62.167 65.961 1.00 0.00 C ATOM 0 H ALA A 14 16.906 63.688 65.655 1.00 0.00 H new ATOM 0 HA ALA A 14 16.443 61.507 67.335 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.239 61.381 66.248 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.713 63.074 66.522 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.840 62.367 64.894 1.00 0.00 H new ATOM 185 N ALA A 15 17.147 60.664 64.241 1.00 0.00 N ATOM 186 CA ALA A 15 17.511 59.508 63.380 1.00 0.00 C ATOM 187 C ALA A 15 19.001 59.205 63.555 1.00 0.00 C ATOM 188 O ALA A 15 19.446 58.090 63.365 1.00 0.00 O ATOM 189 CB ALA A 15 17.234 59.858 61.915 1.00 0.00 C ATOM 0 H ALA A 15 17.274 61.580 63.810 1.00 0.00 H new ATOM 0 HA ALA A 15 16.920 58.637 63.664 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.500 59.012 61.282 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.176 60.086 61.789 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.829 60.726 61.630 1.00 0.00 H new ATOM 195 N GLN A 16 19.775 60.195 63.916 1.00 0.00 N ATOM 196 CA GLN A 16 21.236 59.971 64.101 1.00 0.00 C ATOM 197 C GLN A 16 21.511 59.582 65.556 1.00 0.00 C ATOM 198 O GLN A 16 22.646 59.373 65.936 1.00 0.00 O ATOM 199 CB GLN A 16 22.010 61.255 63.760 1.00 0.00 C ATOM 200 CG GLN A 16 21.262 62.066 62.695 1.00 0.00 C ATOM 201 CD GLN A 16 20.694 61.132 61.622 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.330 60.171 61.236 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.514 61.378 61.122 1.00 0.00 N ATOM 0 H GLN A 16 19.457 61.148 64.090 1.00 0.00 H new ATOM 0 HA GLN A 16 21.562 59.169 63.439 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.141 61.857 64.659 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.007 61.001 63.399 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.455 62.632 63.159 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.937 62.790 62.238 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.981 62.185 61.446 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.125 60.764 60.407 1.00 0.00 H new