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+ -140:sc= 0 (180deg=-0.0631) 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= -12.8! C(o=-13!,f=-15!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.210 61.733 61.027 1.00 0.00 N ATOM 8 CA ASP A 1 24.441 62.689 60.183 1.00 0.00 C ATOM 9 C ASP A 1 23.642 61.912 59.136 1.00 0.00 C ATOM 10 O ASP A 1 24.138 60.987 58.524 1.00 0.00 O ATOM 11 CB ASP A 1 25.410 63.647 59.487 1.00 0.00 C ATOM 12 CG ASP A 1 24.711 64.981 59.231 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.652 64.962 58.629 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.245 65.998 59.643 1.00 0.00 O ATOM 0 H1 ASP A 1 25.183 62.046 62.018 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.788 60.786 60.951 1.00 0.00 H new ATOM 0 H3 ASP A 1 26.197 61.699 60.702 1.00 0.00 H new ATOM 0 HA ASP A 1 23.756 63.261 60.809 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.294 63.800 60.106 1.00 0.00 H new ATOM 0 HB3 ASP A 1 25.751 63.216 58.546 1.00 0.00 H new ATOM 19 N LYS A 2 22.406 62.276 58.927 1.00 0.00 N ATOM 20 CA LYS A 2 21.578 61.551 57.921 1.00 0.00 C ATOM 21 C LYS A 2 21.629 62.292 56.582 1.00 0.00 C ATOM 22 O LYS A 2 20.963 61.926 55.634 1.00 0.00 O ATOM 23 CB LYS A 2 20.129 61.480 58.407 1.00 0.00 C ATOM 24 CG LYS A 2 19.684 60.017 58.477 1.00 0.00 C ATOM 25 CD LYS A 2 19.875 59.359 57.110 1.00 0.00 C ATOM 26 CE LYS A 2 18.524 58.873 56.585 1.00 0.00 C ATOM 27 NZ LYS A 2 18.737 58.011 55.389 1.00 0.00 N ATOM 0 H LYS A 2 21.935 63.042 59.408 1.00 0.00 H new ATOM 0 HA LYS A 2 21.970 60.542 57.792 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.041 61.945 59.389 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.480 62.036 57.731 1.00 0.00 H new ATOM 0 HG2 LYS A 2 20.263 59.486 59.232 1.00 0.00 H new ATOM 0 HG3 LYS A 2 18.638 59.958 58.778 1.00 0.00 H new ATOM 0 HD2 LYS A 2 20.315 60.070 56.410 1.00 0.00 H new ATOM 0 HD3 LYS A 2 20.568 58.522 57.191 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.000 58.314 57.361 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.895 59.725 56.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 17.818 57.680 55.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 19.220 58.558 54.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 19.322 57.192 55.651 1.00 0.00 H new ATOM 41 N ASP A 3 22.415 63.330 56.497 1.00 0.00 N ATOM 42 CA ASP A 3 22.508 64.091 55.220 1.00 0.00 C ATOM 43 C ASP A 3 23.950 64.055 54.713 1.00 0.00 C ATOM 44 O ASP A 3 24.203 63.892 53.536 1.00 0.00 O ATOM 45 CB ASP A 3 22.089 65.543 55.458 1.00 0.00 C ATOM 46 CG ASP A 3 21.245 66.035 54.279 1.00 0.00 C ATOM 47 OD1 ASP A 3 21.775 66.099 53.182 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.083 66.339 54.494 1.00 0.00 O ATOM 0 H ASP A 3 22.997 63.684 57.257 1.00 0.00 H new ATOM 0 HA ASP A 3 21.848 63.640 54.479 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.519 65.620 56.384 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.971 66.172 55.574 1.00 0.00 H new ATOM 53 N GLY A 4 24.899 64.211 55.595 1.00 0.00 N ATOM 54 CA GLY A 4 26.324 64.189 55.164 1.00 0.00 C ATOM 55 C GLY A 4 26.843 65.624 55.064 1.00 0.00 C ATOM 56 O GLY A 4 27.802 65.901 54.370 1.00 0.00 O ATOM 0 H GLY A 4 24.749 64.353 56.594 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.923 63.622 55.877 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.417 63.688 54.200 1.00 0.00 H new ATOM 60 N ASP A 5 26.215 66.538 55.752 1.00 0.00 N ATOM 61 CA ASP A 5 26.667 67.956 55.701 1.00 0.00 C ATOM 62 C ASP A 5 27.516 68.267 56.937 1.00 0.00 C ATOM 63 O ASP A 5 28.076 69.337 57.064 1.00 0.00 O ATOM 64 CB ASP A 5 25.447 68.880 55.672 1.00 0.00 C ATOM 65 CG ASP A 5 24.604 68.654 56.928 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.223 67.520 57.163 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.353 69.618 57.632 1.00 0.00 O ATOM 0 H ASP A 5 25.406 66.363 56.349 1.00 0.00 H new ATOM 0 HA ASP A 5 27.264 68.115 54.803 1.00 0.00 H new ATOM 0 HB2 ASP A 5 25.767 69.921 55.619 1.00 0.00 H new ATOM 0 HB3 ASP A 5 24.851 68.684 54.781 1.00 0.00 H new ATOM 72 N GLY A 6 27.620 67.338 57.849 1.00 0.00 N ATOM 73 CA GLY A 6 28.438 67.583 59.072 1.00 0.00 C ATOM 74 C GLY A 6 27.554 68.154 60.182 1.00 0.00 C ATOM 75 O GLY A 6 28.017 68.434 61.271 1.00 0.00 O ATOM 0 H GLY A 6 27.175 66.422 57.800 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.899 66.653 59.404 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.247 68.277 58.846 1.00 0.00 H new ATOM 79 N TYR A 7 26.289 68.333 59.921 1.00 0.00 N ATOM 80 CA TYR A 7 25.389 68.888 60.969 1.00 0.00 C ATOM 81 C TYR A 7 24.119 68.039 61.064 1.00 0.00 C ATOM 82 O TYR A 7 23.560 67.621 60.068 1.00 0.00 O ATOM 83 CB TYR A 7 25.017 70.329 60.612 1.00 0.00 C ATOM 84 CG TYR A 7 26.022 71.273 61.229 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.387 71.124 62.572 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.589 72.295 60.458 1.00 0.00 C ATOM 87 CE1 TYR A 7 27.319 71.997 63.145 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.522 73.168 61.032 1.00 0.00 C ATOM 89 CZ TYR A 7 27.886 73.018 62.375 1.00 0.00 C ATOM 90 OH TYR A 7 28.805 73.880 62.941 1.00 0.00 O ATOM 0 H TYR A 7 25.841 68.120 59.030 1.00 0.00 H new ATOM 0 HA TYR A 7 25.903 68.873 61.930 1.00 0.00 H new ATOM 0 HB2 TYR A 7 25.000 70.455 59.529 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.015 70.558 60.975 1.00 0.00 H new ATOM 0 HD1 TYR A 7 25.949 70.335 63.166 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.307 72.410 59.422 1.00 0.00 H new ATOM 0 HE1 TYR A 7 27.600 71.882 64.181 1.00 0.00 H new ATOM 0 HE2 TYR A 7 27.960 73.957 60.438 1.00 0.00 H new ATOM 0 HH TYR A 7 29.101 74.529 62.269 1.00 0.00 H new ATOM 100 N ILE A 8 23.660 67.784 62.259 1.00 0.00 N ATOM 101 CA ILE A 8 22.426 66.967 62.435 1.00 0.00 C ATOM 102 C ILE A 8 21.294 67.880 62.921 1.00 0.00 C ATOM 103 O ILE A 8 21.419 68.553 63.925 1.00 0.00 O ATOM 104 CB ILE A 8 22.697 65.868 63.469 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.508 64.747 62.814 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.378 65.288 63.988 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.960 64.817 63.292 1.00 0.00 C ATOM 0 H ILE A 8 24.089 68.108 63.126 1.00 0.00 H new ATOM 0 HA ILE A 8 22.138 66.505 61.491 1.00 0.00 H new ATOM 0 HB ILE A 8 23.252 66.298 64.303 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.078 63.778 63.067 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.467 64.841 61.729 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.587 64.509 64.721 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.792 66.079 64.456 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.816 64.863 63.157 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.536 64.018 62.825 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.388 65.781 63.017 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.992 64.702 64.375 1.00 0.00 H new ATOM 119 N SER A 9 20.192 67.914 62.219 1.00 0.00 N ATOM 120 CA SER A 9 19.063 68.793 62.647 1.00 0.00 C ATOM 121 C SER A 9 18.281 68.115 63.776 1.00 0.00 C ATOM 122 O SER A 9 18.607 67.024 64.203 1.00 0.00 O ATOM 123 CB SER A 9 18.125 69.043 61.464 1.00 0.00 C ATOM 124 OG SER A 9 18.851 69.651 60.405 1.00 0.00 O ATOM 0 H SER A 9 20.025 67.373 61.370 1.00 0.00 H new ATOM 0 HA SER A 9 19.465 69.743 63.000 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.688 68.103 61.127 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.300 69.686 61.770 1.00 0.00 H new ATOM 0 HG SER A 9 18.251 69.810 59.646 1.00 0.00 H new ATOM 130 N ALA A 10 17.249 68.753 64.259 1.00 0.00 N ATOM 131 CA ALA A 10 16.443 68.148 65.356 1.00 0.00 C ATOM 132 C ALA A 10 15.879 66.806 64.888 1.00 0.00 C ATOM 133 O ALA A 10 16.362 65.756 65.261 1.00 0.00 O ATOM 134 CB ALA A 10 15.290 69.086 65.723 1.00 0.00 C ATOM 0 H ALA A 10 16.930 69.668 63.940 1.00 0.00 H new ATOM 0 HA ALA A 10 17.076 67.994 66.230 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.701 68.642 66.526 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.691 70.044 66.054 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.655 69.241 64.851 1.00 0.00 H new ATOM 140 N ALA A 11 14.863 66.830 64.069 1.00 0.00 N ATOM 141 CA ALA A 11 14.280 65.552 63.577 1.00 0.00 C ATOM 142 C ALA A 11 15.406 64.676 63.034 1.00 0.00 C ATOM 143 O ALA A 11 15.297 63.467 62.974 1.00 0.00 O ATOM 144 CB ALA A 11 13.273 65.842 62.462 1.00 0.00 C ATOM 0 H ALA A 11 14.413 67.677 63.721 1.00 0.00 H new ATOM 0 HA ALA A 11 13.770 65.039 64.392 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.847 64.905 62.103 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.476 66.478 62.848 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.777 66.350 61.640 1.00 0.00 H new ATOM 150 N GLU A 12 16.495 65.282 62.648 1.00 0.00 N ATOM 151 CA GLU A 12 17.642 64.495 62.120 1.00 0.00 C ATOM 152 C GLU A 12 18.303 63.760 63.283 1.00 0.00 C ATOM 153 O GLU A 12 18.358 62.546 63.315 1.00 0.00 O ATOM 154 CB GLU A 12 18.653 65.442 61.472 1.00 0.00 C ATOM 155 CG GLU A 12 19.371 64.726 60.327 1.00 0.00 C ATOM 156 CD GLU A 12 20.134 65.753 59.489 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.650 66.696 60.069 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.193 65.581 58.279 1.00 0.00 O ATOM 0 H GLU A 12 16.639 66.291 62.676 1.00 0.00 H new ATOM 0 HA GLU A 12 17.295 63.779 61.375 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.145 66.330 61.096 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.377 65.779 62.214 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.059 63.980 60.724 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.650 64.196 59.705 1.00 0.00 H new ATOM 165 N ALA A 13 18.789 64.490 64.250 1.00 0.00 N ATOM 166 CA ALA A 13 19.431 63.839 65.421 1.00 0.00 C ATOM 167 C ALA A 13 18.487 62.774 65.951 1.00 0.00 C ATOM 168 O ALA A 13 18.890 61.677 66.283 1.00 0.00 O ATOM 169 CB ALA A 13 19.693 64.882 66.509 1.00 0.00 C ATOM 0 H ALA A 13 18.768 65.509 64.277 1.00 0.00 H new ATOM 0 HA ALA A 13 20.380 63.389 65.129 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.164 64.402 67.367 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.353 65.657 66.119 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.749 65.331 66.817 1.00 0.00 H new ATOM 175 N ALA A 14 17.223 63.082 66.014 1.00 0.00 N ATOM 176 CA ALA A 14 16.249 62.073 66.501 1.00 0.00 C ATOM 177 C ALA A 14 16.508 60.777 65.739 1.00 0.00 C ATOM 178 O ALA A 14 16.370 59.690 66.263 1.00 0.00 O ATOM 179 CB ALA A 14 14.822 62.558 66.232 1.00 0.00 C ATOM 0 H ALA A 14 16.825 63.984 65.751 1.00 0.00 H new ATOM 0 HA ALA A 14 16.363 61.916 67.574 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.111 61.814 66.591 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.654 63.501 66.752 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.683 62.705 65.161 1.00 0.00 H new ATOM 185 N ALA A 15 16.901 60.895 64.500 1.00 0.00 N ATOM 186 CA ALA A 15 17.192 59.686 63.687 1.00 0.00 C ATOM 187 C ALA A 15 18.678 59.344 63.815 1.00 0.00 C ATOM 188 O ALA A 15 19.063 58.191 63.800 1.00 0.00 O ATOM 189 CB ALA A 15 16.859 59.968 62.220 1.00 0.00 C ATOM 0 H ALA A 15 17.033 61.783 64.016 1.00 0.00 H new ATOM 0 HA ALA A 15 16.590 58.849 64.041 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.072 59.082 61.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 15.803 60.222 62.129 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.465 60.801 61.863 1.00 0.00 H new ATOM 195 N GLN A 16 19.519 60.340 63.944 1.00 0.00 N ATOM 196 CA GLN A 16 20.979 60.069 64.077 1.00 0.00 C ATOM 197 C GLN A 16 21.288 59.660 65.518 1.00 0.00 C ATOM 198 O GLN A 16 20.927 60.354 66.448 1.00 0.00 O ATOM 199 CB GLN A 16 21.784 61.331 63.727 1.00 0.00 C ATOM 200 CG GLN A 16 21.135 62.093 62.560 1.00 0.00 C ATOM 201 CD GLN A 16 20.474 61.116 61.581 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.125 60.240 61.047 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.199 61.232 61.322 1.00 0.00 N ATOM 0 H GLN A 16 19.256 61.325 63.963 1.00 0.00 H new ATOM 0 HA GLN A 16 21.256 59.266 63.394 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.846 61.981 64.600 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.804 61.054 63.462 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.391 62.792 62.943 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.889 62.684 62.040 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.652 61.967 61.770 1.00 0.00 H new ATOM 0 HE22 GLN A 16 18.750 60.587 60.672 1.00 0.00 H new