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+ 133:sc=0.000181 (180deg=-0.0638) 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= -9.68! C(o=-9.7!,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.269 61.928 60.995 1.00 0.00 N ATOM 8 CA ASP A 1 24.566 62.892 60.103 1.00 0.00 C ATOM 9 C ASP A 1 23.789 62.127 59.029 1.00 0.00 C ATOM 10 O ASP A 1 24.306 61.227 58.399 1.00 0.00 O ATOM 11 CB ASP A 1 25.591 63.811 59.435 1.00 0.00 C ATOM 12 CG ASP A 1 24.875 65.027 58.843 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.674 64.946 58.650 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.541 66.018 58.594 1.00 0.00 O ATOM 0 H1 ASP A 1 26.254 62.233 61.128 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.789 61.895 61.917 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.255 60.982 60.563 1.00 0.00 H new ATOM 0 HA ASP A 1 23.872 63.490 60.694 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.336 64.133 60.163 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.123 63.272 58.651 1.00 0.00 H new ATOM 19 N LYS A 2 22.551 62.481 58.812 1.00 0.00 N ATOM 20 CA LYS A 2 21.747 61.774 57.775 1.00 0.00 C ATOM 21 C LYS A 2 22.204 62.226 56.387 1.00 0.00 C ATOM 22 O LYS A 2 22.032 61.528 55.407 1.00 0.00 O ATOM 23 CB LYS A 2 20.265 62.110 57.954 1.00 0.00 C ATOM 24 CG LYS A 2 19.454 61.433 56.847 1.00 0.00 C ATOM 25 CD LYS A 2 17.993 61.880 56.935 1.00 0.00 C ATOM 26 CE LYS A 2 17.718 62.941 55.867 1.00 0.00 C ATOM 27 NZ LYS A 2 16.685 62.435 54.919 1.00 0.00 N ATOM 0 H LYS A 2 22.063 63.227 59.307 1.00 0.00 H new ATOM 0 HA LYS A 2 21.889 60.698 57.878 1.00 0.00 H new ATOM 0 HB2 LYS A 2 19.920 61.773 58.931 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.119 63.190 57.919 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.866 61.691 55.871 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.520 60.349 56.945 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.331 61.026 56.793 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.784 62.284 57.926 1.00 0.00 H new ATOM 0 HE2 LYS A 2 17.376 63.864 56.335 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.636 63.178 55.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.498 63.156 54.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.028 61.565 54.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.808 62.231 55.438 1.00 0.00 H new ATOM 41 N ASP A 3 22.783 63.392 56.295 1.00 0.00 N ATOM 42 CA ASP A 3 23.249 63.891 54.971 1.00 0.00 C ATOM 43 C ASP A 3 24.779 63.900 54.934 1.00 0.00 C ATOM 44 O ASP A 3 25.382 64.286 53.952 1.00 0.00 O ATOM 45 CB ASP A 3 22.726 65.312 54.749 1.00 0.00 C ATOM 46 CG ASP A 3 21.206 65.278 54.588 1.00 0.00 C ATOM 47 OD1 ASP A 3 20.538 64.889 55.532 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.735 65.641 53.523 1.00 0.00 O ATOM 0 H ASP A 3 22.953 64.021 57.080 1.00 0.00 H new ATOM 0 HA ASP A 3 22.872 63.236 54.185 1.00 0.00 H new ATOM 0 HB2 ASP A 3 22.999 65.947 55.592 1.00 0.00 H new ATOM 0 HB3 ASP A 3 23.187 65.746 53.861 1.00 0.00 H new ATOM 53 N GLY A 4 25.413 63.483 55.995 1.00 0.00 N ATOM 54 CA GLY A 4 26.903 63.476 56.013 1.00 0.00 C ATOM 55 C GLY A 4 27.413 64.879 55.691 1.00 0.00 C ATOM 56 O GLY A 4 28.446 65.052 55.075 1.00 0.00 O ATOM 0 H GLY A 4 24.965 63.148 56.848 1.00 0.00 H new ATOM 0 HA2 GLY A 4 27.266 63.159 56.991 1.00 0.00 H new ATOM 0 HA3 GLY A 4 27.285 62.761 55.284 1.00 0.00 H new ATOM 60 N ASP A 5 26.694 65.885 56.106 1.00 0.00 N ATOM 61 CA ASP A 5 27.133 67.281 55.828 1.00 0.00 C ATOM 62 C ASP A 5 27.924 67.808 57.026 1.00 0.00 C ATOM 63 O ASP A 5 28.651 68.777 56.925 1.00 0.00 O ATOM 64 CB ASP A 5 25.906 68.168 55.594 1.00 0.00 C ATOM 65 CG ASP A 5 25.133 68.327 56.905 1.00 0.00 C ATOM 66 OD1 ASP A 5 25.452 69.240 57.650 1.00 0.00 O ATOM 67 OD2 ASP A 5 24.235 67.535 57.143 1.00 0.00 O ATOM 0 H ASP A 5 25.821 65.800 56.626 1.00 0.00 H new ATOM 0 HA ASP A 5 27.763 67.296 54.938 1.00 0.00 H new ATOM 0 HB2 ASP A 5 26.216 69.144 55.222 1.00 0.00 H new ATOM 0 HB3 ASP A 5 25.264 67.725 54.832 1.00 0.00 H new ATOM 72 N GLY A 6 27.792 67.175 58.159 1.00 0.00 N ATOM 73 CA GLY A 6 28.539 67.637 59.362 1.00 0.00 C ATOM 74 C GLY A 6 27.570 68.282 60.354 1.00 0.00 C ATOM 75 O GLY A 6 27.951 68.680 61.437 1.00 0.00 O ATOM 0 H GLY A 6 27.199 66.358 58.303 1.00 0.00 H new ATOM 0 HA2 GLY A 6 29.048 66.795 59.831 1.00 0.00 H new ATOM 0 HA3 GLY A 6 29.308 68.353 59.072 1.00 0.00 H new ATOM 79 N TYR A 7 26.320 68.394 59.995 1.00 0.00 N ATOM 80 CA TYR A 7 25.336 69.018 60.922 1.00 0.00 C ATOM 81 C TYR A 7 24.102 68.119 61.050 1.00 0.00 C ATOM 82 O TYR A 7 23.578 67.620 60.072 1.00 0.00 O ATOM 83 CB TYR A 7 24.915 70.385 60.375 1.00 0.00 C ATOM 84 CG TYR A 7 26.110 71.308 60.342 1.00 0.00 C ATOM 85 CD1 TYR A 7 26.813 71.587 61.520 1.00 0.00 C ATOM 86 CD2 TYR A 7 26.513 71.887 59.132 1.00 0.00 C ATOM 87 CE1 TYR A 7 27.919 72.446 61.488 1.00 0.00 C ATOM 88 CE2 TYR A 7 27.619 72.745 59.100 1.00 0.00 C ATOM 89 CZ TYR A 7 28.322 73.024 60.278 1.00 0.00 C ATOM 90 OH TYR A 7 29.411 73.871 60.246 1.00 0.00 O ATOM 0 H TYR A 7 25.939 68.081 59.102 1.00 0.00 H new ATOM 0 HA TYR A 7 25.795 69.142 61.903 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.500 70.275 59.373 1.00 0.00 H new ATOM 0 HB3 TYR A 7 24.130 70.812 61.000 1.00 0.00 H new ATOM 0 HD1 TYR A 7 26.503 71.140 62.453 1.00 0.00 H new ATOM 0 HD2 TYR A 7 25.970 71.672 58.223 1.00 0.00 H new ATOM 0 HE1 TYR A 7 28.461 72.663 62.397 1.00 0.00 H new ATOM 0 HE2 TYR A 7 27.930 73.191 58.167 1.00 0.00 H new ATOM 0 HH TYR A 7 29.555 74.184 59.328 1.00 0.00 H new ATOM 100 N ILE A 8 23.633 67.915 62.251 1.00 0.00 N ATOM 101 CA ILE A 8 22.432 67.057 62.453 1.00 0.00 C ATOM 102 C ILE A 8 21.274 67.927 62.948 1.00 0.00 C ATOM 103 O ILE A 8 21.360 68.565 63.979 1.00 0.00 O ATOM 104 CB ILE A 8 22.755 65.973 63.483 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.578 64.881 62.805 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.462 65.363 64.027 1.00 0.00 C ATOM 107 CD1 ILE A 8 25.068 65.141 63.034 1.00 0.00 C ATOM 0 H ILE A 8 24.032 68.307 63.104 1.00 0.00 H new ATOM 0 HA ILE A 8 22.148 66.582 61.514 1.00 0.00 H new ATOM 0 HB ILE A 8 23.315 66.412 64.308 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.304 63.905 63.205 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.363 64.860 61.737 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.703 64.593 64.759 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.864 66.141 64.502 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.896 64.920 63.208 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.653 64.359 62.549 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.337 66.110 62.613 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.277 65.139 64.104 1.00 0.00 H new ATOM 119 N SER A 9 20.195 67.967 62.217 1.00 0.00 N ATOM 120 CA SER A 9 19.038 68.807 62.640 1.00 0.00 C ATOM 121 C SER A 9 18.271 68.108 63.765 1.00 0.00 C ATOM 122 O SER A 9 18.564 66.987 64.130 1.00 0.00 O ATOM 123 CB SER A 9 18.103 69.030 61.450 1.00 0.00 C ATOM 124 OG SER A 9 18.825 69.650 60.395 1.00 0.00 O ATOM 0 H SER A 9 20.064 67.455 61.345 1.00 0.00 H new ATOM 0 HA SER A 9 19.408 69.768 62.999 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.690 68.079 61.114 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.261 69.656 61.747 1.00 0.00 H new ATOM 0 HG SER A 9 18.229 69.793 59.630 1.00 0.00 H new ATOM 130 N ALA A 10 17.287 68.767 64.316 1.00 0.00 N ATOM 131 CA ALA A 10 16.495 68.150 65.417 1.00 0.00 C ATOM 132 C ALA A 10 15.931 66.809 64.946 1.00 0.00 C ATOM 133 O ALA A 10 16.384 65.757 65.351 1.00 0.00 O ATOM 134 CB ALA A 10 15.344 69.081 65.799 1.00 0.00 C ATOM 0 H ALA A 10 16.998 69.708 64.050 1.00 0.00 H new ATOM 0 HA ALA A 10 17.137 67.991 66.284 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.764 68.631 66.604 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.745 70.038 66.132 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.701 69.239 64.933 1.00 0.00 H new ATOM 140 N ALA A 11 14.948 66.837 64.088 1.00 0.00 N ATOM 141 CA ALA A 11 14.364 65.562 63.590 1.00 0.00 C ATOM 142 C ALA A 11 15.492 64.676 63.063 1.00 0.00 C ATOM 143 O ALA A 11 15.377 63.468 63.007 1.00 0.00 O ATOM 144 CB ALA A 11 13.373 65.859 62.464 1.00 0.00 C ATOM 0 H ALA A 11 14.526 67.686 63.712 1.00 0.00 H new ATOM 0 HA ALA A 11 13.841 65.052 64.399 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.946 64.925 62.100 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.576 66.500 62.840 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.890 66.364 61.648 1.00 0.00 H new ATOM 150 N GLU A 12 16.589 65.273 62.685 1.00 0.00 N ATOM 151 CA GLU A 12 17.736 64.476 62.172 1.00 0.00 C ATOM 152 C GLU A 12 18.378 63.731 63.340 1.00 0.00 C ATOM 153 O GLU A 12 18.438 62.518 63.362 1.00 0.00 O ATOM 154 CB GLU A 12 18.764 65.417 61.543 1.00 0.00 C ATOM 155 CG GLU A 12 19.469 64.711 60.385 1.00 0.00 C ATOM 156 CD GLU A 12 20.172 65.752 59.512 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.670 66.718 60.068 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.202 65.568 58.303 1.00 0.00 O ATOM 0 H GLU A 12 16.739 66.282 62.710 1.00 0.00 H new ATOM 0 HA GLU A 12 17.390 63.764 61.422 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.272 66.321 61.185 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.494 65.726 62.291 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.193 63.992 60.769 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.747 64.150 59.792 1.00 0.00 H new ATOM 165 N ALA A 13 18.845 64.455 64.319 1.00 0.00 N ATOM 166 CA ALA A 13 19.472 63.801 65.499 1.00 0.00 C ATOM 167 C ALA A 13 18.578 62.654 65.940 1.00 0.00 C ATOM 168 O ALA A 13 19.039 61.589 66.299 1.00 0.00 O ATOM 169 CB ALA A 13 19.598 64.814 66.636 1.00 0.00 C ATOM 0 H ALA A 13 18.819 65.474 64.352 1.00 0.00 H new ATOM 0 HA ALA A 13 20.464 63.429 65.241 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.057 64.335 67.501 1.00 0.00 H new ATOM 0 HB2 ALA A 13 20.218 65.650 66.312 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.608 65.181 66.908 1.00 0.00 H new ATOM 175 N ALA A 14 17.296 62.863 65.897 1.00 0.00 N ATOM 176 CA ALA A 14 16.360 61.780 66.294 1.00 0.00 C ATOM 177 C ALA A 14 16.756 60.516 65.538 1.00 0.00 C ATOM 178 O ALA A 14 16.703 59.419 66.057 1.00 0.00 O ATOM 179 CB ALA A 14 14.928 62.172 65.926 1.00 0.00 C ATOM 0 H ALA A 14 16.856 63.735 65.605 1.00 0.00 H new ATOM 0 HA ALA A 14 16.410 61.612 67.370 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.246 61.374 66.219 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.657 63.091 66.446 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.859 62.331 64.850 1.00 0.00 H new ATOM 185 N ALA A 15 17.164 60.672 64.309 1.00 0.00 N ATOM 186 CA ALA A 15 17.580 59.494 63.503 1.00 0.00 C ATOM 187 C ALA A 15 19.087 59.281 63.667 1.00 0.00 C ATOM 188 O ALA A 15 19.606 58.218 63.392 1.00 0.00 O ATOM 189 CB ALA A 15 17.256 59.746 62.028 1.00 0.00 C ATOM 0 H ALA A 15 17.227 61.569 63.828 1.00 0.00 H new ATOM 0 HA ALA A 15 17.045 58.607 63.844 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.561 58.883 61.436 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.184 59.905 61.913 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.793 60.630 61.683 1.00 0.00 H new ATOM 195 N GLN A 16 19.796 60.285 64.117 1.00 0.00 N ATOM 196 CA GLN A 16 21.269 60.132 64.298 1.00 0.00 C ATOM 197 C GLN A 16 21.566 59.796 65.760 1.00 0.00 C ATOM 198 O GLN A 16 21.650 58.641 66.126 1.00 0.00 O ATOM 199 CB GLN A 16 21.993 61.435 63.917 1.00 0.00 C ATOM 200 CG GLN A 16 21.286 62.135 62.746 1.00 0.00 C ATOM 201 CD GLN A 16 20.697 61.104 61.776 1.00 0.00 C ATOM 202 OE1 GLN A 16 21.252 60.040 61.586 1.00 0.00 O ATOM 203 NE2 GLN A 16 19.581 61.375 61.156 1.00 0.00 N ATOM 0 H GLN A 16 19.420 61.200 64.366 1.00 0.00 H new ATOM 0 HA GLN A 16 21.624 59.329 63.652 1.00 0.00 H new ATOM 0 HB2 GLN A 16 22.026 62.102 64.778 1.00 0.00 H new ATOM 0 HB3 GLN A 16 23.025 61.215 63.645 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.493 62.779 63.126 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.992 62.776 62.219 1.00 0.00 H new ATOM 0 HE21 GLN A 16 19.113 62.268 61.314 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.176 60.694 60.513 1.00 0.00 H new