USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 682 THR OG1 : rot 30:sc= 0.395 USER MOD Single : A 684 THR OG1 : rot 180:sc= 0 USER MOD Single : A 686 TYR OH : rot 180:sc= 0 USER MOD Single : A 687 SER OG : rot 78:sc= 1.16 USER MOD Single : A 691 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -13.764 -1.413 -1.090 1.00 63.32 N ATOM 84 CA THR A 682 -12.537 -1.144 -1.817 1.00 13.55 C ATOM 85 C THR A 682 -11.821 0.106 -1.258 1.00 64.30 C ATOM 86 O THR A 682 -10.589 0.211 -1.311 1.00 74.12 O ATOM 87 CB THR A 682 -12.884 -0.922 -3.292 1.00 24.54 C ATOM 88 OG1 THR A 682 -13.768 -1.971 -3.711 1.00 12.32 O ATOM 89 CG2 THR A 682 -11.635 -0.966 -4.157 1.00 35.32 C ATOM 0 HA THR A 682 -11.864 -1.994 -1.706 1.00 13.55 H new ATOM 0 HB THR A 682 -13.351 0.057 -3.402 1.00 24.54 H new ATOM 0 HG1 THR A 682 -14.303 -2.273 -2.947 1.00 12.32 H new ATOM 0 HG21 THR A 682 -11.909 -0.806 -5.200 1.00 35.32 H new ATOM 0 HG22 THR A 682 -10.944 -0.185 -3.839 1.00 35.32 H new ATOM 0 HG23 THR A 682 -11.155 -1.939 -4.053 1.00 35.32 H new ATOM 97 N GLU A 683 -12.606 1.030 -0.712 1.00 35.31 N ATOM 98 CA GLU A 683 -12.067 2.259 -0.127 1.00 64.14 C ATOM 99 C GLU A 683 -11.126 1.918 1.029 1.00 43.22 C ATOM 100 O GLU A 683 -10.006 2.431 1.126 1.00 14.32 O ATOM 101 CB GLU A 683 -13.199 3.157 0.380 1.00 42.33 C ATOM 102 CG GLU A 683 -14.197 3.571 -0.686 1.00 3.54 C ATOM 103 CD GLU A 683 -15.226 4.556 -0.167 1.00 64.24 C ATOM 104 OE1 GLU A 683 -14.945 5.767 -0.171 1.00 71.52 O ATOM 105 OE2 GLU A 683 -16.330 4.139 0.234 1.00 14.12 O ATOM 0 H GLU A 683 -13.622 0.953 -0.661 1.00 35.31 H new ATOM 0 HA GLU A 683 -11.514 2.794 -0.899 1.00 64.14 H new ATOM 0 HB2 GLU A 683 -13.731 2.636 1.176 1.00 42.33 H new ATOM 0 HB3 GLU A 683 -12.765 4.054 0.822 1.00 42.33 H new ATOM 0 HG2 GLU A 683 -13.663 4.017 -1.525 1.00 3.54 H new ATOM 0 HG3 GLU A 683 -14.706 2.685 -1.066 1.00 3.54 H new ATOM 112 N THR A 684 -11.574 1.009 1.872 1.00 64.34 N ATOM 113 CA THR A 684 -10.825 0.576 3.019 1.00 31.33 C ATOM 114 C THR A 684 -9.593 -0.228 2.567 1.00 63.22 C ATOM 115 O THR A 684 -8.546 -0.217 3.226 1.00 70.12 O ATOM 116 CB THR A 684 -11.731 -0.289 3.917 1.00 73.43 C ATOM 117 OG1 THR A 684 -12.940 0.449 4.191 1.00 21.13 O ATOM 118 CG2 THR A 684 -11.042 -0.622 5.234 1.00 24.30 C ATOM 0 H THR A 684 -12.479 0.549 1.773 1.00 64.34 H new ATOM 0 HA THR A 684 -10.483 1.443 3.584 1.00 31.33 H new ATOM 0 HB THR A 684 -11.952 -1.223 3.401 1.00 73.43 H new ATOM 0 HG1 THR A 684 -13.529 -0.088 4.761 1.00 21.13 H new ATOM 0 HG21 THR A 684 -11.705 -1.233 5.847 1.00 24.30 H new ATOM 0 HG22 THR A 684 -10.122 -1.172 5.035 1.00 24.30 H new ATOM 0 HG23 THR A 684 -10.805 0.300 5.764 1.00 24.30 H new ATOM 126 N VAL A 685 -9.723 -0.882 1.421 1.00 3.35 N ATOM 127 CA VAL A 685 -8.648 -1.672 0.842 1.00 12.10 C ATOM 128 C VAL A 685 -7.477 -0.790 0.453 1.00 3.54 C ATOM 129 O VAL A 685 -6.353 -1.037 0.863 1.00 72.55 O ATOM 130 CB VAL A 685 -9.124 -2.470 -0.380 1.00 21.11 C ATOM 131 CG1 VAL A 685 -7.977 -3.257 -0.994 1.00 12.53 C ATOM 132 CG2 VAL A 685 -10.230 -3.405 0.024 1.00 14.44 C ATOM 0 H VAL A 685 -10.579 -0.879 0.866 1.00 3.35 H new ATOM 0 HA VAL A 685 -8.324 -2.379 1.606 1.00 12.10 H new ATOM 0 HB VAL A 685 -9.496 -1.769 -1.127 1.00 21.11 H new ATOM 0 HG11 VAL A 685 -8.339 -3.814 -1.858 1.00 12.53 H new ATOM 0 HG12 VAL A 685 -7.192 -2.570 -1.309 1.00 12.53 H new ATOM 0 HG13 VAL A 685 -7.577 -3.952 -0.256 1.00 12.53 H new ATOM 0 HG21 VAL A 685 -10.565 -3.970 -0.846 1.00 14.44 H new ATOM 0 HG22 VAL A 685 -9.864 -4.094 0.785 1.00 14.44 H new ATOM 0 HG23 VAL A 685 -11.064 -2.830 0.426 1.00 14.44 H new ATOM 142 N TYR A 686 -7.735 0.260 -0.312 1.00 63.51 N ATOM 143 CA TYR A 686 -6.656 1.166 -0.678 1.00 52.51 C ATOM 144 C TYR A 686 -6.076 1.858 0.533 1.00 53.35 C ATOM 145 O TYR A 686 -4.899 2.196 0.555 1.00 44.32 O ATOM 146 CB TYR A 686 -7.058 2.160 -1.749 1.00 14.14 C ATOM 147 CG TYR A 686 -7.247 1.535 -3.103 1.00 60.23 C ATOM 148 CD1 TYR A 686 -6.150 1.079 -3.819 1.00 62.21 C ATOM 149 CD2 TYR A 686 -8.501 1.401 -3.669 1.00 25.50 C ATOM 150 CE1 TYR A 686 -6.294 0.505 -5.061 1.00 51.30 C ATOM 151 CE2 TYR A 686 -8.657 0.827 -4.917 1.00 51.01 C ATOM 152 CZ TYR A 686 -7.546 0.384 -5.608 1.00 52.32 C ATOM 153 OH TYR A 686 -7.693 -0.190 -6.854 1.00 74.23 O ATOM 0 H TYR A 686 -8.654 0.502 -0.683 1.00 63.51 H new ATOM 0 HA TYR A 686 -5.872 0.547 -1.114 1.00 52.51 H new ATOM 0 HB2 TYR A 686 -7.985 2.649 -1.450 1.00 14.14 H new ATOM 0 HB3 TYR A 686 -6.296 2.936 -1.818 1.00 14.14 H new ATOM 0 HD1 TYR A 686 -5.162 1.177 -3.393 1.00 62.21 H new ATOM 0 HD2 TYR A 686 -9.370 1.749 -3.130 1.00 25.50 H new ATOM 0 HE1 TYR A 686 -5.428 0.152 -5.601 1.00 51.30 H new ATOM 0 HE2 TYR A 686 -9.642 0.726 -5.349 1.00 51.01 H new ATOM 0 HH TYR A 686 -8.642 -0.202 -7.099 1.00 74.23 H new ATOM 163 N SER A 687 -6.888 2.013 1.554 1.00 41.43 N ATOM 164 CA SER A 687 -6.441 2.614 2.791 1.00 20.24 C ATOM 165 C SER A 687 -5.471 1.661 3.529 1.00 62.44 C ATOM 166 O SER A 687 -4.455 2.096 4.078 1.00 72.42 O ATOM 167 CB SER A 687 -7.638 2.972 3.662 1.00 30.32 C ATOM 168 OG SER A 687 -8.520 3.873 2.982 1.00 32.25 O ATOM 0 H SER A 687 -7.868 1.729 1.552 1.00 41.43 H new ATOM 0 HA SER A 687 -5.900 3.534 2.568 1.00 20.24 H new ATOM 0 HB2 SER A 687 -8.178 2.065 3.933 1.00 30.32 H new ATOM 0 HB3 SER A 687 -7.293 3.427 4.590 1.00 30.32 H new ATOM 0 HG SER A 687 -9.061 3.375 2.334 1.00 32.25 H new ATOM 174 N GLU A 688 -5.764 0.357 3.514 1.00 55.43 N ATOM 175 CA GLU A 688 -4.863 -0.603 4.128 1.00 71.43 C ATOM 176 C GLU A 688 -3.620 -0.804 3.272 1.00 43.42 C ATOM 177 O GLU A 688 -2.552 -1.135 3.783 1.00 44.45 O ATOM 178 CB GLU A 688 -5.550 -1.920 4.525 1.00 53.52 C ATOM 179 CG GLU A 688 -6.254 -2.638 3.409 1.00 41.42 C ATOM 180 CD GLU A 688 -6.912 -3.904 3.872 1.00 41.41 C ATOM 181 OE1 GLU A 688 -8.032 -3.838 4.412 1.00 0.41 O ATOM 182 OE2 GLU A 688 -6.327 -4.990 3.703 1.00 60.12 O ATOM 0 H GLU A 688 -6.601 -0.045 3.091 1.00 55.43 H new ATOM 0 HA GLU A 688 -4.536 -0.175 5.076 1.00 71.43 H new ATOM 0 HB2 GLU A 688 -4.801 -2.588 4.949 1.00 53.52 H new ATOM 0 HB3 GLU A 688 -6.273 -1.710 5.313 1.00 53.52 H new ATOM 0 HG2 GLU A 688 -7.005 -1.979 2.973 1.00 41.42 H new ATOM 0 HG3 GLU A 688 -5.538 -2.871 2.621 1.00 41.42 H new ATOM 189 N VAL A 689 -3.759 -0.583 1.965 1.00 52.25 N ATOM 190 CA VAL A 689 -2.611 -0.586 1.069 1.00 42.40 C ATOM 191 C VAL A 689 -1.717 0.613 1.390 1.00 54.24 C ATOM 192 O VAL A 689 -0.508 0.518 1.345 1.00 4.33 O ATOM 193 CB VAL A 689 -3.021 -0.568 -0.436 1.00 55.02 C ATOM 194 CG1 VAL A 689 -1.792 -0.492 -1.337 1.00 64.14 C ATOM 195 CG2 VAL A 689 -3.812 -1.813 -0.774 1.00 64.14 C ATOM 0 H VAL A 689 -4.652 -0.401 1.508 1.00 52.25 H new ATOM 0 HA VAL A 689 -2.067 -1.516 1.232 1.00 42.40 H new ATOM 0 HB VAL A 689 -3.636 0.316 -0.606 1.00 55.02 H new ATOM 0 HG11 VAL A 689 -2.106 -0.481 -2.381 1.00 64.14 H new ATOM 0 HG12 VAL A 689 -1.235 0.418 -1.116 1.00 64.14 H new ATOM 0 HG13 VAL A 689 -1.156 -1.359 -1.159 1.00 64.14 H new ATOM 0 HG21 VAL A 689 -4.093 -1.791 -1.827 1.00 64.14 H new ATOM 0 HG22 VAL A 689 -3.202 -2.695 -0.580 1.00 64.14 H new ATOM 0 HG23 VAL A 689 -4.711 -1.851 -0.159 1.00 64.14 H new ATOM 205 N ARG A 690 -2.333 1.736 1.749 1.00 42.33 N ATOM 206 CA ARG A 690 -1.600 2.913 2.172 1.00 50.22 C ATOM 207 C ARG A 690 -0.793 2.639 3.437 1.00 41.20 C ATOM 208 O ARG A 690 0.290 3.188 3.627 1.00 72.04 O ATOM 209 CB ARG A 690 -2.534 4.112 2.337 1.00 42.30 C ATOM 210 CG ARG A 690 -3.036 4.689 1.023 1.00 52.51 C ATOM 211 CD ARG A 690 -1.877 5.222 0.180 1.00 24.31 C ATOM 212 NE ARG A 690 -2.320 5.746 -1.115 1.00 20.33 N ATOM 213 CZ ARG A 690 -1.497 6.135 -2.097 1.00 40.11 C ATOM 214 NH1 ARG A 690 -0.184 6.131 -1.909 1.00 2.42 N ATOM 215 NH2 ARG A 690 -1.989 6.541 -3.264 1.00 45.23 N ATOM 0 H ARG A 690 -3.347 1.850 1.753 1.00 42.33 H new ATOM 0 HA ARG A 690 -0.886 3.165 1.388 1.00 50.22 H new ATOM 0 HB2 ARG A 690 -3.390 3.812 2.941 1.00 42.30 H new ATOM 0 HB3 ARG A 690 -2.012 4.893 2.889 1.00 42.30 H new ATOM 0 HG2 ARG A 690 -3.572 3.921 0.466 1.00 52.51 H new ATOM 0 HG3 ARG A 690 -3.745 5.492 1.222 1.00 52.51 H new ATOM 0 HD2 ARG A 690 -1.364 6.010 0.731 1.00 24.31 H new ATOM 0 HD3 ARG A 690 -1.153 4.424 0.017 1.00 24.31 H new ATOM 0 HE ARG A 690 -3.324 5.819 -1.280 1.00 20.33 H new ATOM 0 HH11 ARG A 690 0.202 5.831 -1.014 1.00 2.42 H new ATOM 0 HH12 ARG A 690 0.440 6.428 -2.660 1.00 2.42 H new ATOM 0 HH21 ARG A 690 -2.998 6.557 -3.414 1.00 45.23 H new ATOM 0 HH22 ARG A 690 -1.358 6.836 -4.009 1.00 45.23 H new ATOM 229 N LYS A 691 -1.313 1.781 4.284 1.00 73.10 N ATOM 230 CA LYS A 691 -0.599 1.340 5.471 1.00 24.30 C ATOM 231 C LYS A 691 0.479 0.332 5.085 1.00 20.00 C ATOM 232 O LYS A 691 1.501 0.205 5.753 1.00 1.32 O ATOM 233 CB LYS A 691 -1.556 0.732 6.487 1.00 1.43 C ATOM 234 CG LYS A 691 -2.591 1.702 7.007 1.00 62.53 C ATOM 235 CD LYS A 691 -3.519 1.028 7.985 1.00 12.21 C ATOM 236 CE LYS A 691 -4.540 2.000 8.533 1.00 75.03 C ATOM 237 NZ LYS A 691 -5.481 1.343 9.464 1.00 2.45 N ATOM 0 H LYS A 691 -2.239 1.367 4.175 1.00 73.10 H new ATOM 0 HA LYS A 691 -0.126 2.207 5.932 1.00 24.30 H new ATOM 0 HB2 LYS A 691 -2.065 -0.117 6.030 1.00 1.43 H new ATOM 0 HB3 LYS A 691 -0.980 0.344 7.328 1.00 1.43 H new ATOM 0 HG2 LYS A 691 -2.095 2.543 7.491 1.00 62.53 H new ATOM 0 HG3 LYS A 691 -3.166 2.107 6.174 1.00 62.53 H new ATOM 0 HD2 LYS A 691 -4.029 0.200 7.494 1.00 12.21 H new ATOM 0 HD3 LYS A 691 -2.940 0.604 8.806 1.00 12.21 H new ATOM 0 HE2 LYS A 691 -4.028 2.813 9.048 1.00 75.03 H new ATOM 0 HE3 LYS A 691 -5.096 2.445 7.708 1.00 75.03 H new ATOM 0 HZ1 LYS A 691 -6.165 2.042 9.818 1.00 2.45 H new ATOM 0 HZ2 LYS A 691 -5.988 0.584 8.966 1.00 2.45 H new ATOM 0 HZ3 LYS A 691 -4.953 0.940 10.264 1.00 2.45 H new ATOM 251 N ALA A 692 0.237 -0.378 3.998 1.00 43.10 N ATOM 252 CA ALA A 692 1.161 -1.371 3.474 1.00 33.13 C ATOM 253 C ALA A 692 2.282 -0.712 2.652 1.00 34.23 C ATOM 254 O ALA A 692 3.207 -1.380 2.201 1.00 30.22 O ATOM 255 CB ALA A 692 0.415 -2.405 2.634 1.00 40.32 C ATOM 0 H ALA A 692 -0.616 -0.281 3.447 1.00 43.10 H new ATOM 0 HA ALA A 692 1.623 -1.879 4.321 1.00 33.13 H new ATOM 0 HB1 ALA A 692 1.122 -3.140 2.250 1.00 40.32 H new ATOM 0 HB2 ALA A 692 -0.330 -2.906 3.252 1.00 40.32 H new ATOM 0 HB3 ALA A 692 -0.080 -1.908 1.800 1.00 40.32 H new ATOM 261 N VAL A 693 2.189 0.594 2.455 1.00 20.44 N ATOM 262 CA VAL A 693 3.235 1.344 1.756 1.00 4.44 C ATOM 263 C VAL A 693 4.577 1.288 2.536 1.00 4.25 C ATOM 264 O VAL A 693 5.609 0.943 1.953 1.00 30.33 O ATOM 265 CB VAL A 693 2.807 2.808 1.420 1.00 33.23 C ATOM 266 CG1 VAL A 693 3.952 3.589 0.806 1.00 64.15 C ATOM 267 CG2 VAL A 693 1.633 2.797 0.458 1.00 62.11 C ATOM 0 H VAL A 693 1.401 1.162 2.768 1.00 20.44 H new ATOM 0 HA VAL A 693 3.391 0.854 0.795 1.00 4.44 H new ATOM 0 HB VAL A 693 2.518 3.294 2.352 1.00 33.23 H new ATOM 0 HG11 VAL A 693 3.622 4.604 0.584 1.00 64.15 H new ATOM 0 HG12 VAL A 693 4.786 3.624 1.507 1.00 64.15 H new ATOM 0 HG13 VAL A 693 4.272 3.102 -0.115 1.00 64.15 H new ATOM 0 HG21 VAL A 693 1.341 3.822 0.229 1.00 62.11 H new ATOM 0 HG22 VAL A 693 1.921 2.288 -0.462 1.00 62.11 H new ATOM 0 HG23 VAL A 693 0.793 2.274 0.915 1.00 62.11 H new ATOM 277 N PRO A 694 4.594 1.630 3.871 1.00 2.43 N ATOM 278 CA PRO A 694 5.780 1.426 4.720 1.00 25.44 C ATOM 279 C PRO A 694 6.297 -0.025 4.620 1.00 42.43 C ATOM 280 O PRO A 694 7.495 -0.265 4.611 1.00 12.43 O ATOM 281 CB PRO A 694 5.264 1.694 6.136 1.00 21.31 C ATOM 282 CG PRO A 694 4.112 2.614 5.961 1.00 24.50 C ATOM 283 CD PRO A 694 3.509 2.308 4.619 1.00 33.31 C ATOM 0 HA PRO A 694 6.610 2.070 4.428 1.00 25.44 H new ATOM 0 HB2 PRO A 694 4.959 0.769 6.626 1.00 21.31 H new ATOM 0 HB3 PRO A 694 6.037 2.144 6.758 1.00 21.31 H new ATOM 0 HG2 PRO A 694 3.379 2.471 6.755 1.00 24.50 H new ATOM 0 HG3 PRO A 694 4.437 3.653 6.011 1.00 24.50 H new ATOM 0 HD2 PRO A 694 2.632 1.667 4.714 1.00 33.31 H new ATOM 0 HD3 PRO A 694 3.186 3.217 4.112 1.00 33.31 H new ATOM 291 N ASP A 695 5.369 -0.971 4.534 1.00 11.34 N ATOM 292 CA ASP A 695 5.699 -2.400 4.361 1.00 41.12 C ATOM 293 C ASP A 695 6.489 -2.605 3.067 1.00 50.13 C ATOM 294 O ASP A 695 7.530 -3.273 3.050 1.00 13.23 O ATOM 295 CB ASP A 695 4.398 -3.237 4.329 1.00 71.03 C ATOM 296 CG ASP A 695 4.602 -4.715 4.016 1.00 1.31 C ATOM 297 OD1 ASP A 695 4.772 -5.071 2.826 1.00 75.32 O ATOM 298 OD2 ASP A 695 4.574 -5.541 4.943 1.00 73.45 O ATOM 0 H ASP A 695 4.368 -0.781 4.581 1.00 11.34 H new ATOM 0 HA ASP A 695 6.313 -2.728 5.200 1.00 41.12 H new ATOM 0 HB2 ASP A 695 3.901 -3.149 5.295 1.00 71.03 H new ATOM 0 HB3 ASP A 695 3.726 -2.811 3.585 1.00 71.03 H new ATOM 303 N ALA A 696 6.006 -1.996 2.000 1.00 22.14 N ATOM 304 CA ALA A 696 6.626 -2.101 0.693 1.00 74.34 C ATOM 305 C ALA A 696 7.995 -1.442 0.667 1.00 34.15 C ATOM 306 O ALA A 696 8.955 -2.034 0.173 1.00 42.12 O ATOM 307 CB ALA A 696 5.734 -1.501 -0.383 1.00 31.21 C ATOM 0 H ALA A 696 5.170 -1.413 2.016 1.00 22.14 H new ATOM 0 HA ALA A 696 6.759 -3.163 0.485 1.00 74.34 H new ATOM 0 HB1 ALA A 696 6.222 -1.593 -1.353 1.00 31.21 H new ATOM 0 HB2 ALA A 696 4.782 -2.032 -0.404 1.00 31.21 H new ATOM 0 HB3 ALA A 696 5.557 -0.448 -0.164 1.00 31.21 H new ATOM 313 N VAL A 697 8.097 -0.235 1.220 1.00 52.31 N ATOM 314 CA VAL A 697 9.369 0.480 1.210 1.00 63.20 C ATOM 315 C VAL A 697 10.462 -0.286 1.973 1.00 13.42 C ATOM 316 O VAL A 697 11.580 -0.425 1.472 1.00 60.24 O ATOM 317 CB VAL A 697 9.274 1.962 1.707 1.00 33.03 C ATOM 318 CG1 VAL A 697 8.799 2.052 3.127 1.00 1.11 C ATOM 319 CG2 VAL A 697 10.612 2.644 1.553 1.00 34.13 C ATOM 0 H VAL A 697 7.329 0.260 1.673 1.00 52.31 H new ATOM 0 HA VAL A 697 9.653 0.534 0.159 1.00 63.20 H new ATOM 0 HB VAL A 697 8.535 2.472 1.089 1.00 33.03 H new ATOM 0 HG11 VAL A 697 8.749 3.098 3.428 1.00 1.11 H new ATOM 0 HG12 VAL A 697 7.809 1.603 3.209 1.00 1.11 H new ATOM 0 HG13 VAL A 697 9.493 1.520 3.777 1.00 1.11 H new ATOM 0 HG21 VAL A 697 10.537 3.674 1.901 1.00 34.13 H new ATOM 0 HG22 VAL A 697 11.360 2.115 2.143 1.00 34.13 H new ATOM 0 HG23 VAL A 697 10.906 2.636 0.503 1.00 34.13 H new