USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N GLU A 2 -14.453 -0.444 -1.775 1.00 0.00 N ATOM 22 CA GLU A 2 -13.449 0.195 -2.677 1.00 0.00 C ATOM 23 C GLU A 2 -12.306 1.015 -1.989 1.00 0.00 C ATOM 24 O GLU A 2 -11.149 0.920 -2.413 1.00 0.00 O ATOM 25 CB GLU A 2 -14.146 0.928 -3.864 1.00 0.00 C ATOM 26 CG GLU A 2 -13.245 1.201 -5.088 1.00 0.00 C ATOM 27 CD GLU A 2 -13.992 1.912 -6.219 1.00 0.00 C ATOM 28 OE1 GLU A 2 -14.025 3.136 -6.344 1.00 0.00 O ATOM 29 OE2 GLU A 2 -14.613 1.030 -7.067 1.00 0.00 O ATOM 0 HA GLU A 2 -12.877 -0.636 -3.091 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.000 0.332 -4.187 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.539 1.878 -3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -12.394 1.809 -4.780 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.845 0.257 -5.458 1.00 0.00 H new ATOM 37 N VAL A 3 -12.620 1.788 -0.936 1.00 0.00 N ATOM 38 CA VAL A 3 -11.645 2.590 -0.150 1.00 0.00 C ATOM 39 C VAL A 3 -10.723 1.671 0.705 1.00 0.00 C ATOM 40 O VAL A 3 -9.502 1.744 0.551 1.00 0.00 O ATOM 41 CB VAL A 3 -12.397 3.691 0.683 1.00 0.00 C ATOM 42 CG1 VAL A 3 -11.434 4.593 1.483 1.00 0.00 C ATOM 43 CG2 VAL A 3 -13.313 4.615 -0.156 1.00 0.00 C ATOM 0 H VAL A 3 -13.576 1.880 -0.594 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.976 3.119 -0.829 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.020 3.104 1.358 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.008 5.335 2.039 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.858 3.983 2.179 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.755 5.099 0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.792 5.344 0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.716 5.136 -0.905 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -14.077 4.017 -0.653 1.00 0.00 H new ATOM 53 N SER A 4 -11.304 0.810 1.565 1.00 0.00 N ATOM 54 CA SER A 4 -10.533 -0.150 2.415 1.00 0.00 C ATOM 55 C SER A 4 -9.527 -1.058 1.636 1.00 0.00 C ATOM 56 O SER A 4 -8.352 -1.123 2.010 1.00 0.00 O ATOM 57 CB SER A 4 -11.502 -1.005 3.266 1.00 0.00 C ATOM 58 OG SER A 4 -12.291 -0.195 4.133 1.00 0.00 O ATOM 0 H SER A 4 -12.314 0.752 1.697 1.00 0.00 H new ATOM 0 HA SER A 4 -9.909 0.466 3.062 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.155 -1.579 2.609 1.00 0.00 H new ATOM 0 HB3 SER A 4 -10.933 -1.723 3.856 1.00 0.00 H new ATOM 0 HG SER A 4 -12.893 -0.765 4.655 1.00 0.00 H new ATOM 64 N GLU A 5 -9.989 -1.702 0.541 1.00 0.00 N ATOM 65 CA GLU A 5 -9.137 -2.565 -0.329 1.00 0.00 C ATOM 66 C GLU A 5 -7.933 -1.845 -1.012 1.00 0.00 C ATOM 67 O GLU A 5 -6.818 -2.372 -0.958 1.00 0.00 O ATOM 68 CB GLU A 5 -10.007 -3.372 -1.338 1.00 0.00 C ATOM 69 CG GLU A 5 -10.908 -2.574 -2.306 1.00 0.00 C ATOM 70 CD GLU A 5 -11.749 -3.467 -3.220 1.00 0.00 C ATOM 71 OE1 GLU A 5 -11.366 -3.862 -4.320 1.00 0.00 O ATOM 72 OE2 GLU A 5 -12.971 -3.767 -2.672 1.00 0.00 O ATOM 0 H GLU A 5 -10.959 -1.643 0.230 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.654 -3.269 0.349 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.339 -3.992 -1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.644 -4.048 -0.767 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.571 -1.930 -1.728 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.285 -1.922 -2.919 1.00 0.00 H new ATOM 80 N ARG A 6 -8.146 -0.656 -1.618 1.00 0.00 N ATOM 81 CA ARG A 6 -7.056 0.134 -2.258 1.00 0.00 C ATOM 82 C ARG A 6 -6.031 0.741 -1.249 1.00 0.00 C ATOM 83 O ARG A 6 -4.836 0.687 -1.547 1.00 0.00 O ATOM 84 CB ARG A 6 -7.673 1.212 -3.196 1.00 0.00 C ATOM 85 CG ARG A 6 -6.666 1.812 -4.209 1.00 0.00 C ATOM 86 CD ARG A 6 -7.171 3.072 -4.948 1.00 0.00 C ATOM 87 NE ARG A 6 -6.150 3.625 -5.877 1.00 0.00 N ATOM 88 CZ ARG A 6 -5.142 4.452 -5.524 1.00 0.00 C ATOM 89 NH1 ARG A 6 -4.929 4.880 -4.280 1.00 0.00 N ATOM 90 NH2 ARG A 6 -4.311 4.857 -6.467 1.00 0.00 N ATOM 0 H ARG A 6 -9.064 -0.216 -1.680 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.463 -0.560 -2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.505 0.770 -3.744 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.084 2.017 -2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.745 2.061 -3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.415 1.050 -4.947 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.073 2.826 -5.507 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.446 3.833 -4.218 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.216 3.359 -6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.548 4.583 -3.525 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.147 5.505 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.441 4.545 -7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.540 5.482 -6.233 1.00 0.00 H new ATOM 103 N VAL A 7 -6.456 1.297 -0.086 1.00 0.00 N ATOM 104 CA VAL A 7 -5.533 1.853 0.958 1.00 0.00 C ATOM 105 C VAL A 7 -4.474 0.784 1.419 1.00 0.00 C ATOM 106 O VAL A 7 -3.287 1.113 1.494 1.00 0.00 O ATOM 107 CB VAL A 7 -6.376 2.496 2.119 1.00 0.00 C ATOM 108 CG1 VAL A 7 -5.549 2.895 3.363 1.00 0.00 C ATOM 109 CG2 VAL A 7 -7.148 3.764 1.669 1.00 0.00 C ATOM 0 H VAL A 7 -7.442 1.376 0.162 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.932 2.658 0.536 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.065 1.695 2.388 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -6.208 3.330 4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.063 2.011 3.775 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.792 3.626 3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.712 4.165 2.511 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.441 4.514 1.316 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.835 3.505 0.863 1.00 0.00 H new ATOM 119 N HIS A 8 -4.905 -0.472 1.690 1.00 0.00 N ATOM 120 CA HIS A 8 -4.025 -1.599 2.079 1.00 0.00 C ATOM 121 C HIS A 8 -2.908 -1.892 1.029 1.00 0.00 C ATOM 122 O HIS A 8 -1.727 -1.910 1.386 1.00 0.00 O ATOM 123 CB HIS A 8 -4.918 -2.855 2.291 1.00 0.00 C ATOM 124 CG HIS A 8 -4.303 -3.832 3.283 1.00 0.00 C ATOM 125 ND1 HIS A 8 -4.945 -4.338 4.410 1.00 0.00 N ATOM 126 CD2 HIS A 8 -3.017 -4.370 3.157 1.00 0.00 C ATOM 127 CE1 HIS A 8 -3.945 -5.161 4.872 1.00 0.00 C ATOM 128 NE2 HIS A 8 -2.757 -5.245 4.194 1.00 0.00 N ATOM 0 H HIS A 8 -5.890 -0.734 1.643 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.505 -1.329 2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -5.900 -2.545 2.649 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.071 -3.357 1.335 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.326 -4.134 2.361 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.096 -5.742 5.770 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.922 -5.795 4.397 1.00 0.00 H new ATOM 136 N VAL A 9 -3.296 -2.091 -0.252 1.00 0.00 N ATOM 137 CA VAL A 9 -2.348 -2.380 -1.362 1.00 0.00 C ATOM 138 C VAL A 9 -1.370 -1.199 -1.704 1.00 0.00 C ATOM 139 O VAL A 9 -0.222 -1.463 -2.069 1.00 0.00 O ATOM 140 CB VAL A 9 -3.086 -2.991 -2.606 1.00 0.00 C ATOM 141 CG1 VAL A 9 -3.999 -4.201 -2.292 1.00 0.00 C ATOM 142 CG2 VAL A 9 -3.872 -2.007 -3.499 1.00 0.00 C ATOM 0 H VAL A 9 -4.271 -2.057 -0.548 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.674 -3.154 -0.995 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.222 -3.327 -3.179 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -4.465 -4.554 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.403 -5.003 -1.856 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.773 -3.899 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -4.335 -2.552 -4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.646 -1.517 -2.908 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -3.191 -1.256 -3.899 1.00 0.00 H new ATOM 152 N TYR A 10 -1.811 0.076 -1.576 1.00 0.00 N ATOM 153 CA TYR A 10 -0.969 1.283 -1.820 1.00 0.00 C ATOM 154 C TYR A 10 0.172 1.439 -0.757 1.00 0.00 C ATOM 155 O TYR A 10 1.309 1.710 -1.150 1.00 0.00 O ATOM 156 CB TYR A 10 -1.921 2.516 -1.926 1.00 0.00 C ATOM 157 CG TYR A 10 -1.347 3.751 -2.644 1.00 0.00 C ATOM 158 CD1 TYR A 10 -1.081 3.711 -4.020 1.00 0.00 C ATOM 159 CD2 TYR A 10 -1.157 4.949 -1.948 1.00 0.00 C ATOM 160 CE1 TYR A 10 -0.616 4.846 -4.680 1.00 0.00 C ATOM 161 CE2 TYR A 10 -0.691 6.083 -2.609 1.00 0.00 C ATOM 162 CZ TYR A 10 -0.420 6.031 -3.975 1.00 0.00 C ATOM 163 OH TYR A 10 0.033 7.150 -4.627 1.00 0.00 O ATOM 0 H TYR A 10 -2.766 0.302 -1.299 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.427 1.186 -2.761 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.828 2.207 -2.446 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.216 2.810 -0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.237 2.795 -4.571 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.373 4.995 -0.891 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.407 4.807 -5.739 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.540 7.002 -2.063 1.00 0.00 H new ATOM 0 HH TYR A 10 0.114 7.890 -3.989 1.00 0.00 H new ATOM 173 N HIS A 11 -0.119 1.256 0.555 1.00 0.00 N ATOM 174 CA HIS A 11 0.893 1.321 1.654 1.00 0.00 C ATOM 175 C HIS A 11 2.006 0.219 1.564 1.00 0.00 C ATOM 176 O HIS A 11 3.150 0.500 1.936 1.00 0.00 O ATOM 177 CB HIS A 11 0.183 1.313 3.033 1.00 0.00 C ATOM 178 CG HIS A 11 -0.252 2.708 3.486 1.00 0.00 C ATOM 179 ND1 HIS A 11 0.378 3.429 4.499 1.00 0.00 N ATOM 180 CD2 HIS A 11 -1.325 3.442 2.953 1.00 0.00 C ATOM 181 CE1 HIS A 11 -0.405 4.558 4.479 1.00 0.00 C ATOM 182 NE2 HIS A 11 -1.447 4.657 3.597 1.00 0.00 N ATOM 0 H HIS A 11 -1.063 1.058 0.888 1.00 0.00 H new ATOM 0 HA HIS A 11 1.427 2.264 1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.691 0.664 2.982 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.854 0.887 3.779 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.965 3.103 2.152 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.198 5.369 5.161 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.120 5.411 3.456 1.00 0.00 H new ATOM 190 N ILE A 12 1.686 -1.012 1.084 1.00 0.00 N ATOM 191 CA ILE A 12 2.672 -2.129 0.895 1.00 0.00 C ATOM 192 C ILE A 12 3.810 -1.683 -0.099 1.00 0.00 C ATOM 193 O ILE A 12 4.986 -1.899 0.208 1.00 0.00 O ATOM 194 CB ILE A 12 1.925 -3.462 0.507 1.00 0.00 C ATOM 195 CG1 ILE A 12 1.024 -3.996 1.667 1.00 0.00 C ATOM 196 CG2 ILE A 12 2.885 -4.596 0.056 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.012 -5.089 1.280 1.00 0.00 C ATOM 0 H ILE A 12 0.736 -1.266 0.814 1.00 0.00 H new ATOM 0 HA ILE A 12 3.181 -2.355 1.832 1.00 0.00 H new ATOM 0 HB ILE A 12 1.298 -3.187 -0.341 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.670 -4.387 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.477 -3.155 2.093 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.306 -5.484 -0.196 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.448 -4.270 -0.818 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.576 -4.831 0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.559 -5.385 2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.667 -4.703 0.520 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.544 -5.954 0.885 1.00 0.00 H new ATOM 209 N LEU A 13 3.463 -1.067 -1.257 1.00 0.00 N ATOM 210 CA LEU A 13 4.452 -0.549 -2.246 1.00 0.00 C ATOM 211 C LEU A 13 5.344 0.607 -1.665 1.00 0.00 C ATOM 212 O LEU A 13 6.528 0.648 -2.005 1.00 0.00 O ATOM 213 CB LEU A 13 3.739 -0.125 -3.569 1.00 0.00 C ATOM 214 CG LEU A 13 3.472 -1.253 -4.610 1.00 0.00 C ATOM 215 CD1 LEU A 13 2.406 -2.280 -4.176 1.00 0.00 C ATOM 216 CD2 LEU A 13 3.074 -0.653 -5.975 1.00 0.00 C ATOM 0 H LEU A 13 2.493 -0.914 -1.534 1.00 0.00 H new ATOM 0 HA LEU A 13 5.136 -1.366 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.784 0.332 -3.310 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.342 0.646 -4.049 1.00 0.00 H new ATOM 0 HG LEU A 13 4.415 -1.795 -4.689 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.283 -3.029 -4.958 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.724 -2.767 -3.254 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.457 -1.771 -4.009 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.892 -1.458 -6.687 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.168 -0.058 -5.861 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.881 -0.019 -6.343 1.00 0.00 H new ATOM 228 N LYS A 14 4.815 1.513 -0.799 1.00 0.00 N ATOM 229 CA LYS A 14 5.605 2.612 -0.159 1.00 0.00 C ATOM 230 C LYS A 14 6.832 2.113 0.676 1.00 0.00 C ATOM 231 O LYS A 14 7.944 2.610 0.488 1.00 0.00 O ATOM 232 CB LYS A 14 4.709 3.498 0.758 1.00 0.00 C ATOM 233 CG LYS A 14 3.528 4.235 0.093 1.00 0.00 C ATOM 234 CD LYS A 14 2.724 5.079 1.104 1.00 0.00 C ATOM 235 CE LYS A 14 1.439 5.661 0.495 1.00 0.00 C ATOM 236 NZ LYS A 14 0.733 6.539 1.444 1.00 0.00 N ATOM 0 H LYS A 14 3.833 1.506 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 14 5.989 3.196 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.309 2.866 1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.346 4.243 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.905 4.882 -0.699 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.867 3.508 -0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.467 4.461 1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.349 5.893 1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.686 6.223 -0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.779 4.848 0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.129 6.912 0.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.475 5.996 2.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.353 7.329 1.713 1.00 0.00 H new ATOM 249 N HIS A 15 6.606 1.134 1.578 1.00 0.00 N ATOM 250 CA HIS A 15 7.672 0.517 2.419 1.00 0.00 C ATOM 251 C HIS A 15 8.725 -0.341 1.641 1.00 0.00 C ATOM 252 O HIS A 15 9.903 -0.308 2.007 1.00 0.00 O ATOM 253 CB HIS A 15 6.980 -0.269 3.568 1.00 0.00 C ATOM 254 CG HIS A 15 7.932 -0.846 4.616 1.00 0.00 C ATOM 255 ND1 HIS A 15 8.343 -0.175 5.764 1.00 0.00 N ATOM 256 CD2 HIS A 15 8.504 -2.128 4.552 1.00 0.00 C ATOM 257 CE1 HIS A 15 9.147 -1.152 6.301 1.00 0.00 C ATOM 258 NE2 HIS A 15 9.308 -2.348 5.652 1.00 0.00 N ATOM 0 H HIS A 15 5.679 0.744 1.749 1.00 0.00 H new ATOM 0 HA HIS A 15 8.285 1.322 2.824 1.00 0.00 H new ATOM 0 HB2 HIS A 15 6.272 0.393 4.067 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.402 -1.085 3.134 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.338 -2.839 3.756 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.654 -0.976 7.238 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.862 -3.165 5.908 1.00 0.00 H new