USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=5 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 29:sc= 0.351 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 65:sc= 1.23 USER MOD Single : A 691 LYS NZ :NH3+ -107:sc= -0.767 (180deg=-2.68!) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -14.251 -0.367 -0.495 1.00 50.04 N ATOM 84 CA THR A 682 -13.170 0.031 -1.375 1.00 50.20 C ATOM 85 C THR A 682 -12.230 1.028 -0.676 1.00 35.34 C ATOM 86 O THR A 682 -11.006 0.997 -0.877 1.00 24.11 O ATOM 87 CB THR A 682 -13.778 0.705 -2.621 1.00 0.34 C ATOM 88 OG1 THR A 682 -14.835 -0.124 -3.129 1.00 63.51 O ATOM 89 CG2 THR A 682 -12.725 0.888 -3.705 1.00 75.45 C ATOM 0 HA THR A 682 -12.594 -0.852 -1.651 1.00 50.20 H new ATOM 0 HB THR A 682 -14.162 1.685 -2.339 1.00 0.34 H new ATOM 0 HG1 THR A 682 -15.237 -0.629 -2.392 1.00 63.51 H new ATOM 0 HG21 THR A 682 -13.177 1.365 -4.574 1.00 75.45 H new ATOM 0 HG22 THR A 682 -11.918 1.514 -3.326 1.00 75.45 H new ATOM 0 HG23 THR A 682 -12.325 -0.085 -3.992 1.00 75.45 H new ATOM 97 N GLU A 683 -12.806 1.882 0.164 1.00 4.23 N ATOM 98 CA GLU A 683 -12.033 2.877 0.892 1.00 64.13 C ATOM 99 C GLU A 683 -11.034 2.209 1.804 1.00 65.23 C ATOM 100 O GLU A 683 -9.848 2.559 1.812 1.00 53.32 O ATOM 101 CB GLU A 683 -12.923 3.756 1.741 1.00 35.52 C ATOM 102 CG GLU A 683 -13.916 4.596 0.997 1.00 3.22 C ATOM 103 CD GLU A 683 -14.655 5.486 1.944 1.00 52.43 C ATOM 104 OE1 GLU A 683 -14.116 6.539 2.314 1.00 4.53 O ATOM 105 OE2 GLU A 683 -15.765 5.134 2.370 1.00 61.14 O ATOM 0 H GLU A 683 -13.807 1.903 0.356 1.00 4.23 H new ATOM 0 HA GLU A 683 -11.521 3.487 0.147 1.00 64.13 H new ATOM 0 HB2 GLU A 683 -13.466 3.121 2.441 1.00 35.52 H new ATOM 0 HB3 GLU A 683 -12.290 4.416 2.334 1.00 35.52 H new ATOM 0 HG2 GLU A 683 -13.404 5.198 0.246 1.00 3.22 H new ATOM 0 HG3 GLU A 683 -14.619 3.955 0.466 1.00 3.22 H new ATOM 112 N THR A 684 -11.513 1.242 2.552 1.00 22.21 N ATOM 113 CA THR A 684 -10.710 0.542 3.512 1.00 23.12 C ATOM 114 C THR A 684 -9.636 -0.285 2.797 1.00 25.43 C ATOM 115 O THR A 684 -8.521 -0.427 3.288 1.00 22.01 O ATOM 116 CB THR A 684 -11.603 -0.356 4.369 1.00 32.15 C ATOM 117 OG1 THR A 684 -12.731 0.426 4.797 1.00 12.41 O ATOM 118 CG2 THR A 684 -10.848 -0.839 5.603 1.00 10.10 C ATOM 0 H THR A 684 -12.480 0.921 2.506 1.00 22.21 H new ATOM 0 HA THR A 684 -10.211 1.262 4.161 1.00 23.12 H new ATOM 0 HB THR A 684 -11.916 -1.223 3.787 1.00 32.15 H new ATOM 0 HG1 THR A 684 -13.322 -0.128 5.348 1.00 12.41 H new ATOM 0 HG21 THR A 684 -11.499 -1.477 6.201 1.00 10.10 H new ATOM 0 HG22 THR A 684 -9.970 -1.405 5.294 1.00 10.10 H new ATOM 0 HG23 THR A 684 -10.535 0.019 6.197 1.00 10.10 H new ATOM 126 N VAL A 685 -9.977 -0.773 1.615 1.00 3.52 N ATOM 127 CA VAL A 685 -9.047 -1.524 0.786 1.00 41.44 C ATOM 128 C VAL A 685 -7.861 -0.659 0.394 1.00 5.31 C ATOM 129 O VAL A 685 -6.716 -1.051 0.557 1.00 50.11 O ATOM 130 CB VAL A 685 -9.735 -2.071 -0.476 1.00 61.04 C ATOM 131 CG1 VAL A 685 -8.739 -2.798 -1.376 1.00 62.35 C ATOM 132 CG2 VAL A 685 -10.845 -3.008 -0.074 1.00 23.33 C ATOM 0 H VAL A 685 -10.904 -0.660 1.204 1.00 3.52 H new ATOM 0 HA VAL A 685 -8.692 -2.370 1.375 1.00 41.44 H new ATOM 0 HB VAL A 685 -10.146 -1.232 -1.038 1.00 61.04 H new ATOM 0 HG11 VAL A 685 -9.254 -3.174 -2.260 1.00 62.35 H new ATOM 0 HG12 VAL A 685 -7.952 -2.108 -1.680 1.00 62.35 H new ATOM 0 HG13 VAL A 685 -8.298 -3.633 -0.831 1.00 62.35 H new ATOM 0 HG21 VAL A 685 -11.334 -3.397 -0.967 1.00 23.33 H new ATOM 0 HG22 VAL A 685 -10.432 -3.835 0.503 1.00 23.33 H new ATOM 0 HG23 VAL A 685 -11.573 -2.470 0.533 1.00 23.33 H new ATOM 142 N TYR A 686 -8.121 0.528 -0.101 1.00 34.14 N ATOM 143 CA TYR A 686 -7.027 1.408 -0.419 1.00 23.41 C ATOM 144 C TYR A 686 -6.321 1.910 0.818 1.00 74.10 C ATOM 145 O TYR A 686 -5.158 2.262 0.762 1.00 60.42 O ATOM 146 CB TYR A 686 -7.419 2.520 -1.368 1.00 4.01 C ATOM 147 CG TYR A 686 -7.711 2.005 -2.748 1.00 74.32 C ATOM 148 CD1 TYR A 686 -6.679 1.554 -3.555 1.00 31.03 C ATOM 149 CD2 TYR A 686 -8.999 1.965 -3.248 1.00 75.23 C ATOM 150 CE1 TYR A 686 -6.918 1.081 -4.819 1.00 54.11 C ATOM 151 CE2 TYR A 686 -9.252 1.486 -4.522 1.00 4.05 C ATOM 152 CZ TYR A 686 -8.204 1.049 -5.302 1.00 74.13 C ATOM 153 OH TYR A 686 -8.442 0.567 -6.577 1.00 22.11 O ATOM 0 H TYR A 686 -9.053 0.897 -0.287 1.00 34.14 H new ATOM 0 HA TYR A 686 -6.299 0.807 -0.964 1.00 23.41 H new ATOM 0 HB2 TYR A 686 -8.298 3.035 -0.980 1.00 4.01 H new ATOM 0 HB3 TYR A 686 -6.615 3.254 -1.418 1.00 4.01 H new ATOM 0 HD1 TYR A 686 -5.666 1.576 -3.181 1.00 31.03 H new ATOM 0 HD2 TYR A 686 -9.819 2.312 -2.637 1.00 75.23 H new ATOM 0 HE1 TYR A 686 -6.099 0.735 -5.433 1.00 54.11 H new ATOM 0 HE2 TYR A 686 -10.263 1.455 -4.901 1.00 4.05 H new ATOM 0 HH TYR A 686 -9.402 0.610 -6.769 1.00 22.11 H new ATOM 163 N SER A 687 -7.009 1.902 1.938 1.00 63.43 N ATOM 164 CA SER A 687 -6.393 2.291 3.190 1.00 10.43 C ATOM 165 C SER A 687 -5.392 1.214 3.646 1.00 22.21 C ATOM 166 O SER A 687 -4.278 1.530 4.077 1.00 42.33 O ATOM 167 CB SER A 687 -7.453 2.565 4.257 1.00 25.24 C ATOM 168 OG SER A 687 -8.331 3.604 3.826 1.00 61.42 O ATOM 0 H SER A 687 -7.990 1.632 2.009 1.00 63.43 H new ATOM 0 HA SER A 687 -5.842 3.219 3.037 1.00 10.43 H new ATOM 0 HB2 SER A 687 -8.023 1.657 4.455 1.00 25.24 H new ATOM 0 HB3 SER A 687 -6.972 2.850 5.193 1.00 25.24 H new ATOM 0 HG SER A 687 -8.829 3.305 3.037 1.00 61.42 H new ATOM 174 N GLU A 688 -5.776 -0.067 3.515 1.00 35.11 N ATOM 175 CA GLU A 688 -4.871 -1.154 3.844 1.00 24.24 C ATOM 176 C GLU A 688 -3.697 -1.204 2.863 1.00 52.41 C ATOM 177 O GLU A 688 -2.559 -1.465 3.260 1.00 33.10 O ATOM 178 CB GLU A 688 -5.588 -2.517 3.993 1.00 32.21 C ATOM 179 CG GLU A 688 -6.408 -2.937 2.807 1.00 32.01 C ATOM 180 CD GLU A 688 -7.006 -4.302 2.954 1.00 43.45 C ATOM 181 OE1 GLU A 688 -6.366 -5.290 2.558 1.00 23.43 O ATOM 182 OE2 GLU A 688 -8.131 -4.419 3.460 1.00 73.15 O ATOM 0 H GLU A 688 -6.696 -0.361 3.187 1.00 35.11 H new ATOM 0 HA GLU A 688 -4.462 -0.943 4.832 1.00 24.24 H new ATOM 0 HB2 GLU A 688 -4.839 -3.285 4.188 1.00 32.21 H new ATOM 0 HB3 GLU A 688 -6.237 -2.475 4.868 1.00 32.21 H new ATOM 0 HG2 GLU A 688 -7.207 -2.212 2.652 1.00 32.01 H new ATOM 0 HG3 GLU A 688 -5.782 -2.916 1.915 1.00 32.01 H new ATOM 189 N VAL A 689 -3.974 -0.900 1.587 1.00 51.41 N ATOM 190 CA VAL A 689 -2.924 -0.805 0.567 1.00 24.14 C ATOM 191 C VAL A 689 -1.973 0.338 0.903 1.00 61.42 C ATOM 192 O VAL A 689 -0.764 0.214 0.759 1.00 23.12 O ATOM 193 CB VAL A 689 -3.505 -0.615 -0.871 1.00 43.32 C ATOM 194 CG1 VAL A 689 -2.395 -0.387 -1.894 1.00 33.54 C ATOM 195 CG2 VAL A 689 -4.302 -1.836 -1.269 1.00 74.34 C ATOM 0 H VAL A 689 -4.915 -0.716 1.239 1.00 51.41 H new ATOM 0 HA VAL A 689 -2.381 -1.750 0.572 1.00 24.14 H new ATOM 0 HB VAL A 689 -4.149 0.264 -0.856 1.00 43.32 H new ATOM 0 HG11 VAL A 689 -2.833 -0.259 -2.884 1.00 33.54 H new ATOM 0 HG12 VAL A 689 -1.833 0.508 -1.627 1.00 33.54 H new ATOM 0 HG13 VAL A 689 -1.726 -1.247 -1.902 1.00 33.54 H new ATOM 0 HG21 VAL A 689 -4.704 -1.697 -2.272 1.00 74.34 H new ATOM 0 HG22 VAL A 689 -3.655 -2.713 -1.256 1.00 74.34 H new ATOM 0 HG23 VAL A 689 -5.123 -1.980 -0.566 1.00 74.34 H new ATOM 205 N ARG A 690 -2.521 1.437 1.387 1.00 12.23 N ATOM 206 CA ARG A 690 -1.721 2.559 1.801 1.00 40.34 C ATOM 207 C ARG A 690 -0.805 2.243 2.958 1.00 45.34 C ATOM 208 O ARG A 690 0.255 2.821 3.066 1.00 61.21 O ATOM 209 CB ARG A 690 -2.553 3.811 2.038 1.00 33.21 C ATOM 210 CG ARG A 690 -2.941 4.532 0.757 1.00 21.35 C ATOM 211 CD ARG A 690 -1.695 5.044 0.049 1.00 41.32 C ATOM 212 NE ARG A 690 -1.985 5.676 -1.230 1.00 15.52 N ATOM 213 CZ ARG A 690 -1.048 6.122 -2.072 1.00 24.41 C ATOM 214 NH1 ARG A 690 0.248 6.035 -1.749 1.00 53.45 N ATOM 215 NH2 ARG A 690 -1.400 6.662 -3.227 1.00 51.15 N ATOM 0 H ARG A 690 -3.526 1.570 1.501 1.00 12.23 H new ATOM 0 HA ARG A 690 -1.064 2.780 0.960 1.00 40.34 H new ATOM 0 HB2 ARG A 690 -3.458 3.539 2.581 1.00 33.21 H new ATOM 0 HB3 ARG A 690 -1.993 4.495 2.675 1.00 33.21 H new ATOM 0 HG2 ARG A 690 -3.490 3.856 0.101 1.00 21.35 H new ATOM 0 HG3 ARG A 690 -3.607 5.364 0.986 1.00 21.35 H new ATOM 0 HD2 ARG A 690 -1.186 5.760 0.694 1.00 41.32 H new ATOM 0 HD3 ARG A 690 -1.007 4.213 -0.110 1.00 41.32 H new ATOM 0 HE ARG A 690 -2.963 5.785 -1.500 1.00 15.52 H new ATOM 0 HH11 ARG A 690 0.525 5.627 -0.856 1.00 53.45 H new ATOM 0 HH12 ARG A 690 0.959 6.377 -2.396 1.00 53.45 H new ATOM 0 HH21 ARG A 690 -2.387 6.738 -3.475 1.00 51.15 H new ATOM 0 HH22 ARG A 690 -0.685 7.002 -3.870 1.00 51.15 H new ATOM 229 N LYS A 691 -1.213 1.347 3.827 1.00 24.50 N ATOM 230 CA LYS A 691 -0.322 0.900 4.886 1.00 21.32 C ATOM 231 C LYS A 691 0.691 -0.104 4.327 1.00 12.51 C ATOM 232 O LYS A 691 1.802 -0.234 4.832 1.00 73.50 O ATOM 233 CB LYS A 691 -1.078 0.281 6.056 1.00 31.24 C ATOM 234 CG LYS A 691 -2.155 1.169 6.644 1.00 3.51 C ATOM 235 CD LYS A 691 -2.743 0.639 7.970 1.00 14.25 C ATOM 236 CE LYS A 691 -3.292 -0.801 7.910 1.00 11.43 C ATOM 237 NZ LYS A 691 -2.223 -1.849 7.856 1.00 11.34 N ATOM 0 H LYS A 691 -2.138 0.917 3.828 1.00 24.50 H new ATOM 0 HA LYS A 691 0.199 1.779 5.265 1.00 21.32 H new ATOM 0 HB2 LYS A 691 -1.534 -0.652 5.725 1.00 31.24 H new ATOM 0 HB3 LYS A 691 -0.365 0.027 6.840 1.00 31.24 H new ATOM 0 HG2 LYS A 691 -1.741 2.163 6.812 1.00 3.51 H new ATOM 0 HG3 LYS A 691 -2.960 1.277 5.918 1.00 3.51 H new ATOM 0 HD2 LYS A 691 -1.970 0.685 8.737 1.00 14.25 H new ATOM 0 HD3 LYS A 691 -3.546 1.305 8.286 1.00 14.25 H new ATOM 0 HE2 LYS A 691 -3.919 -0.978 8.784 1.00 11.43 H new ATOM 0 HE3 LYS A 691 -3.932 -0.901 7.033 1.00 11.43 H new ATOM 0 HZ1 LYS A 691 -2.183 -2.255 6.899 1.00 11.34 H new ATOM 0 HZ2 LYS A 691 -1.305 -1.420 8.089 1.00 11.34 H new ATOM 0 HZ3 LYS A 691 -2.439 -2.601 8.542 1.00 11.34 H new ATOM 251 N ALA A 692 0.276 -0.814 3.275 1.00 65.12 N ATOM 252 CA ALA A 692 1.092 -1.838 2.628 1.00 42.24 C ATOM 253 C ALA A 692 2.230 -1.230 1.809 1.00 74.12 C ATOM 254 O ALA A 692 3.248 -1.877 1.581 1.00 63.33 O ATOM 255 CB ALA A 692 0.221 -2.748 1.760 1.00 73.12 C ATOM 0 H ALA A 692 -0.642 -0.692 2.847 1.00 65.12 H new ATOM 0 HA ALA A 692 1.549 -2.439 3.415 1.00 42.24 H new ATOM 0 HB1 ALA A 692 0.846 -3.505 1.286 1.00 73.12 H new ATOM 0 HB2 ALA A 692 -0.530 -3.235 2.383 1.00 73.12 H new ATOM 0 HB3 ALA A 692 -0.274 -2.153 0.992 1.00 73.12 H new ATOM 261 N VAL A 693 2.048 0.004 1.353 1.00 52.03 N ATOM 262 CA VAL A 693 3.095 0.715 0.612 1.00 13.32 C ATOM 263 C VAL A 693 4.392 0.863 1.460 1.00 62.44 C ATOM 264 O VAL A 693 5.468 0.478 0.997 1.00 30.13 O ATOM 265 CB VAL A 693 2.611 2.092 0.042 1.00 45.24 C ATOM 266 CG1 VAL A 693 3.745 2.825 -0.660 1.00 35.24 C ATOM 267 CG2 VAL A 693 1.450 1.887 -0.924 1.00 0.53 C ATOM 0 H VAL A 693 1.188 0.537 1.481 1.00 52.03 H new ATOM 0 HA VAL A 693 3.334 0.098 -0.254 1.00 13.32 H new ATOM 0 HB VAL A 693 2.276 2.702 0.881 1.00 45.24 H new ATOM 0 HG11 VAL A 693 3.380 3.777 -1.045 1.00 35.24 H new ATOM 0 HG12 VAL A 693 4.554 3.006 0.048 1.00 35.24 H new ATOM 0 HG13 VAL A 693 4.115 2.217 -1.486 1.00 35.24 H new ATOM 0 HG21 VAL A 693 1.125 2.852 -1.312 1.00 0.53 H new ATOM 0 HG22 VAL A 693 1.772 1.254 -1.751 1.00 0.53 H new ATOM 0 HG23 VAL A 693 0.622 1.408 -0.401 1.00 0.53 H new ATOM 277 N PRO A 694 4.317 1.439 2.708 1.00 61.30 N ATOM 278 CA PRO A 694 5.459 1.469 3.634 1.00 72.25 C ATOM 279 C PRO A 694 6.112 0.091 3.806 1.00 14.34 C ATOM 280 O PRO A 694 7.326 -0.018 3.849 1.00 42.54 O ATOM 281 CB PRO A 694 4.827 1.888 4.949 1.00 41.33 C ATOM 282 CG PRO A 694 3.686 2.740 4.554 1.00 73.51 C ATOM 283 CD PRO A 694 3.170 2.175 3.269 1.00 53.00 C ATOM 0 HA PRO A 694 6.248 2.130 3.275 1.00 72.25 H new ATOM 0 HB2 PRO A 694 4.497 1.023 5.524 1.00 41.33 H new ATOM 0 HB3 PRO A 694 5.534 2.435 5.573 1.00 41.33 H new ATOM 0 HG2 PRO A 694 2.912 2.734 5.321 1.00 73.51 H new ATOM 0 HG3 PRO A 694 4.000 3.776 4.426 1.00 73.51 H new ATOM 0 HD2 PRO A 694 2.319 1.516 3.438 1.00 53.00 H new ATOM 0 HD3 PRO A 694 2.834 2.963 2.594 1.00 53.00 H new ATOM 291 N ASP A 695 5.294 -0.959 3.879 1.00 71.33 N ATOM 292 CA ASP A 695 5.827 -2.323 4.044 1.00 13.25 C ATOM 293 C ASP A 695 6.688 -2.696 2.842 1.00 34.05 C ATOM 294 O ASP A 695 7.747 -3.328 2.977 1.00 64.04 O ATOM 295 CB ASP A 695 4.712 -3.376 4.205 1.00 42.35 C ATOM 296 CG ASP A 695 3.801 -3.169 5.399 1.00 54.31 C ATOM 297 OD1 ASP A 695 4.280 -3.183 6.547 1.00 20.12 O ATOM 298 OD2 ASP A 695 2.571 -3.051 5.206 1.00 13.24 O ATOM 0 H ASP A 695 4.277 -0.901 3.828 1.00 71.33 H new ATOM 0 HA ASP A 695 6.423 -2.321 4.956 1.00 13.25 H new ATOM 0 HB2 ASP A 695 4.104 -3.381 3.300 1.00 42.35 H new ATOM 0 HB3 ASP A 695 5.172 -4.361 4.285 1.00 42.35 H new ATOM 303 N ALA A 696 6.241 -2.280 1.670 1.00 22.11 N ATOM 304 CA ALA A 696 6.949 -2.548 0.441 1.00 31.40 C ATOM 305 C ALA A 696 8.259 -1.762 0.374 1.00 53.52 C ATOM 306 O ALA A 696 9.276 -2.291 -0.051 1.00 54.35 O ATOM 307 CB ALA A 696 6.070 -2.252 -0.769 1.00 1.51 C ATOM 0 H ALA A 696 5.379 -1.749 1.549 1.00 22.11 H new ATOM 0 HA ALA A 696 7.199 -3.609 0.424 1.00 31.40 H new ATOM 0 HB1 ALA A 696 6.626 -2.462 -1.683 1.00 1.51 H new ATOM 0 HB2 ALA A 696 5.179 -2.880 -0.734 1.00 1.51 H new ATOM 0 HB3 ALA A 696 5.775 -1.203 -0.757 1.00 1.51 H new ATOM 313 N VAL A 697 8.245 -0.512 0.819 1.00 22.14 N ATOM 314 CA VAL A 697 9.465 0.281 0.767 1.00 51.03 C ATOM 315 C VAL A 697 10.499 -0.214 1.799 1.00 75.14 C ATOM 316 O VAL A 697 11.679 -0.375 1.476 1.00 31.54 O ATOM 317 CB VAL A 697 9.228 1.829 0.899 1.00 13.44 C ATOM 318 CG1 VAL A 697 8.658 2.221 2.242 1.00 61.12 C ATOM 319 CG2 VAL A 697 10.510 2.571 0.626 1.00 3.14 C ATOM 0 H VAL A 697 7.430 -0.038 1.208 1.00 22.14 H new ATOM 0 HA VAL A 697 9.869 0.129 -0.234 1.00 51.03 H new ATOM 0 HB VAL A 697 8.482 2.107 0.154 1.00 13.44 H new ATOM 0 HG11 VAL A 697 8.515 3.301 2.276 1.00 61.12 H new ATOM 0 HG12 VAL A 697 7.699 1.724 2.390 1.00 61.12 H new ATOM 0 HG13 VAL A 697 9.347 1.921 3.031 1.00 61.12 H new ATOM 0 HG21 VAL A 697 10.337 3.643 0.720 1.00 3.14 H new ATOM 0 HG22 VAL A 697 11.269 2.262 1.344 1.00 3.14 H new ATOM 0 HG23 VAL A 697 10.853 2.346 -0.384 1.00 3.14 H new