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 Set 1.1: A 687 SER OG : rot 64:sc= 0.54 USER MOD Set 1.2: A 691 LYS NZ :NH3+ -179:sc= 0.589 (180deg=0) USER MOD Single : A 682 THR OG1 : rot 37:sc= 0.222 USER MOD Single : A 684 THR OG1 : rot 180:sc= 0 USER MOD Single : A 686 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -14.055 -0.224 -0.670 1.00 42.02 N ATOM 84 CA THR A 682 -13.013 0.231 -1.575 1.00 61.40 C ATOM 85 C THR A 682 -12.020 1.215 -0.914 1.00 34.03 C ATOM 86 O THR A 682 -10.801 1.107 -1.113 1.00 71.13 O ATOM 87 CB THR A 682 -13.649 0.854 -2.828 1.00 4.24 C ATOM 88 OG1 THR A 682 -14.579 -0.094 -3.385 1.00 33.50 O ATOM 89 CG2 THR A 682 -12.588 1.168 -3.866 1.00 34.32 C ATOM 0 HA THR A 682 -12.427 -0.643 -1.857 1.00 61.40 H new ATOM 0 HB THR A 682 -14.154 1.780 -2.552 1.00 4.24 H new ATOM 0 HG1 THR A 682 -15.028 -0.577 -2.660 1.00 33.50 H new ATOM 0 HG21 THR A 682 -13.058 1.608 -4.745 1.00 34.32 H new ATOM 0 HG22 THR A 682 -11.868 1.872 -3.449 1.00 34.32 H new ATOM 0 HG23 THR A 682 -12.074 0.250 -4.151 1.00 34.32 H new ATOM 97 N GLU A 683 -12.524 2.128 -0.106 1.00 72.24 N ATOM 98 CA GLU A 683 -11.663 3.092 0.568 1.00 33.41 C ATOM 99 C GLU A 683 -10.798 2.400 1.586 1.00 30.22 C ATOM 100 O GLU A 683 -9.613 2.691 1.702 1.00 61.41 O ATOM 101 CB GLU A 683 -12.451 4.210 1.231 1.00 70.32 C ATOM 102 CG GLU A 683 -13.201 5.100 0.274 1.00 62.41 C ATOM 103 CD GLU A 683 -13.899 6.215 0.994 1.00 64.23 C ATOM 104 OE1 GLU A 683 -13.228 7.202 1.357 1.00 74.02 O ATOM 105 OE2 GLU A 683 -15.118 6.125 1.212 1.00 52.41 O ATOM 0 H GLU A 683 -13.518 2.226 0.101 1.00 72.24 H new ATOM 0 HA GLU A 683 -11.034 3.546 -0.198 1.00 33.41 H new ATOM 0 HB2 GLU A 683 -13.162 3.771 1.931 1.00 70.32 H new ATOM 0 HB3 GLU A 683 -11.765 4.823 1.816 1.00 70.32 H new ATOM 0 HG2 GLU A 683 -12.508 5.515 -0.458 1.00 62.41 H new ATOM 0 HG3 GLU A 683 -13.931 4.509 -0.278 1.00 62.41 H new ATOM 112 N THR A 684 -11.381 1.464 2.302 1.00 13.13 N ATOM 113 CA THR A 684 -10.644 0.698 3.276 1.00 53.30 C ATOM 114 C THR A 684 -9.612 -0.202 2.574 1.00 73.42 C ATOM 115 O THR A 684 -8.558 -0.488 3.122 1.00 44.24 O ATOM 116 CB THR A 684 -11.590 -0.114 4.195 1.00 30.20 C ATOM 117 OG1 THR A 684 -12.482 0.801 4.851 1.00 45.32 O ATOM 118 CG2 THR A 684 -10.813 -0.876 5.259 1.00 22.44 C ATOM 0 H THR A 684 -12.367 1.216 2.226 1.00 13.13 H new ATOM 0 HA THR A 684 -10.103 1.390 3.921 1.00 53.30 H new ATOM 0 HB THR A 684 -12.135 -0.833 3.583 1.00 30.20 H new ATOM 0 HG1 THR A 684 -13.090 0.302 5.436 1.00 45.32 H new ATOM 0 HG21 THR A 684 -11.507 -1.435 5.886 1.00 22.44 H new ATOM 0 HG22 THR A 684 -10.121 -1.568 4.779 1.00 22.44 H new ATOM 0 HG23 THR A 684 -10.254 -0.172 5.875 1.00 22.44 H new ATOM 126 N VAL A 685 -9.916 -0.612 1.340 1.00 13.15 N ATOM 127 CA VAL A 685 -8.983 -1.394 0.533 1.00 22.32 C ATOM 128 C VAL A 685 -7.746 -0.583 0.252 1.00 43.12 C ATOM 129 O VAL A 685 -6.642 -1.025 0.523 1.00 0.25 O ATOM 130 CB VAL A 685 -9.605 -1.862 -0.805 1.00 3.03 C ATOM 131 CG1 VAL A 685 -8.562 -2.552 -1.678 1.00 53.01 C ATOM 132 CG2 VAL A 685 -10.741 -2.809 -0.538 1.00 24.24 C ATOM 0 H VAL A 685 -10.804 -0.413 0.879 1.00 13.15 H new ATOM 0 HA VAL A 685 -8.730 -2.285 1.108 1.00 22.32 H new ATOM 0 HB VAL A 685 -9.976 -0.984 -1.334 1.00 3.03 H new ATOM 0 HG11 VAL A 685 -9.023 -2.872 -2.612 1.00 53.01 H new ATOM 0 HG12 VAL A 685 -7.750 -1.857 -1.893 1.00 53.01 H new ATOM 0 HG13 VAL A 685 -8.166 -3.421 -1.153 1.00 53.01 H new ATOM 0 HG21 VAL A 685 -11.174 -3.134 -1.484 1.00 24.24 H new ATOM 0 HG22 VAL A 685 -10.371 -3.676 0.009 1.00 24.24 H new ATOM 0 HG23 VAL A 685 -11.504 -2.304 0.055 1.00 24.24 H new ATOM 142 N TYR A 686 -7.928 0.619 -0.263 1.00 3.32 N ATOM 143 CA TYR A 686 -6.790 1.466 -0.499 1.00 74.42 C ATOM 144 C TYR A 686 -6.110 1.830 0.790 1.00 14.35 C ATOM 145 O TYR A 686 -4.911 1.981 0.825 1.00 50.41 O ATOM 146 CB TYR A 686 -7.130 2.690 -1.325 1.00 44.33 C ATOM 147 CG TYR A 686 -7.522 2.349 -2.730 1.00 75.44 C ATOM 148 CD1 TYR A 686 -6.580 1.856 -3.622 1.00 22.41 C ATOM 149 CD2 TYR A 686 -8.817 2.521 -3.174 1.00 14.05 C ATOM 150 CE1 TYR A 686 -6.922 1.543 -4.913 1.00 53.31 C ATOM 151 CE2 TYR A 686 -9.169 2.208 -4.469 1.00 62.24 C ATOM 152 CZ TYR A 686 -8.215 1.719 -5.331 1.00 40.11 C ATOM 153 OH TYR A 686 -8.557 1.407 -6.619 1.00 2.43 O ATOM 0 H TYR A 686 -8.832 1.017 -0.518 1.00 3.32 H new ATOM 0 HA TYR A 686 -6.085 0.888 -1.097 1.00 74.42 H new ATOM 0 HB2 TYR A 686 -7.946 3.231 -0.846 1.00 44.33 H new ATOM 0 HB3 TYR A 686 -6.271 3.360 -1.344 1.00 44.33 H new ATOM 0 HD1 TYR A 686 -5.560 1.716 -3.294 1.00 22.41 H new ATOM 0 HD2 TYR A 686 -9.565 2.906 -2.497 1.00 14.05 H new ATOM 0 HE1 TYR A 686 -6.177 1.160 -5.595 1.00 53.31 H new ATOM 0 HE2 TYR A 686 -10.186 2.346 -4.805 1.00 62.24 H new ATOM 0 HH TYR A 686 -9.510 1.587 -6.757 1.00 2.43 H new ATOM 163 N SER A 687 -6.877 1.911 1.858 1.00 1.31 N ATOM 164 CA SER A 687 -6.326 2.191 3.164 1.00 21.13 C ATOM 165 C SER A 687 -5.404 1.052 3.604 1.00 10.33 C ATOM 166 O SER A 687 -4.295 1.301 4.054 1.00 60.34 O ATOM 167 CB SER A 687 -7.432 2.432 4.197 1.00 62.55 C ATOM 168 OG SER A 687 -6.894 2.720 5.482 1.00 23.41 O ATOM 0 H SER A 687 -7.889 1.786 1.844 1.00 1.31 H new ATOM 0 HA SER A 687 -5.739 3.107 3.096 1.00 21.13 H new ATOM 0 HB2 SER A 687 -8.061 3.260 3.871 1.00 62.55 H new ATOM 0 HB3 SER A 687 -8.071 1.551 4.259 1.00 62.55 H new ATOM 0 HG SER A 687 -6.389 3.559 5.445 1.00 23.41 H new ATOM 174 N GLU A 688 -5.840 -0.196 3.443 1.00 11.44 N ATOM 175 CA GLU A 688 -4.997 -1.320 3.801 1.00 22.13 C ATOM 176 C GLU A 688 -3.795 -1.442 2.856 1.00 41.14 C ATOM 177 O GLU A 688 -2.729 -1.933 3.240 1.00 1.15 O ATOM 178 CB GLU A 688 -5.786 -2.629 3.986 1.00 23.21 C ATOM 179 CG GLU A 688 -6.588 -3.081 2.796 1.00 75.12 C ATOM 180 CD GLU A 688 -7.374 -4.333 3.076 1.00 72.34 C ATOM 181 OE1 GLU A 688 -6.814 -5.443 2.934 1.00 75.04 O ATOM 182 OE2 GLU A 688 -8.576 -4.232 3.435 1.00 11.11 O ATOM 0 H GLU A 688 -6.757 -0.446 3.073 1.00 11.44 H new ATOM 0 HA GLU A 688 -4.584 -1.114 4.789 1.00 22.13 H new ATOM 0 HB2 GLU A 688 -5.084 -3.420 4.250 1.00 23.21 H new ATOM 0 HB3 GLU A 688 -6.462 -2.507 4.832 1.00 23.21 H new ATOM 0 HG2 GLU A 688 -7.271 -2.285 2.498 1.00 75.12 H new ATOM 0 HG3 GLU A 688 -5.917 -3.257 1.955 1.00 75.12 H new ATOM 189 N VAL A 689 -3.958 -0.958 1.629 1.00 5.24 N ATOM 190 CA VAL A 689 -2.842 -0.859 0.692 1.00 23.41 C ATOM 191 C VAL A 689 -1.869 0.224 1.174 1.00 52.32 C ATOM 192 O VAL A 689 -0.661 0.088 1.042 1.00 33.33 O ATOM 193 CB VAL A 689 -3.309 -0.563 -0.766 1.00 44.32 C ATOM 194 CG1 VAL A 689 -2.117 -0.370 -1.703 1.00 62.31 C ATOM 195 CG2 VAL A 689 -4.157 -1.703 -1.271 1.00 20.14 C ATOM 0 H VAL A 689 -4.850 -0.628 1.260 1.00 5.24 H new ATOM 0 HA VAL A 689 -2.341 -1.827 0.668 1.00 23.41 H new ATOM 0 HB VAL A 689 -3.890 0.359 -0.751 1.00 44.32 H new ATOM 0 HG11 VAL A 689 -2.476 -0.165 -2.712 1.00 62.31 H new ATOM 0 HG12 VAL A 689 -1.513 0.468 -1.356 1.00 62.31 H new ATOM 0 HG13 VAL A 689 -1.510 -1.275 -1.711 1.00 62.31 H new ATOM 0 HG21 VAL A 689 -4.481 -1.492 -2.290 1.00 20.14 H new ATOM 0 HG22 VAL A 689 -3.573 -2.624 -1.259 1.00 20.14 H new ATOM 0 HG23 VAL A 689 -5.030 -1.819 -0.629 1.00 20.14 H new ATOM 205 N ARG A 690 -2.408 1.277 1.771 1.00 53.42 N ATOM 206 CA ARG A 690 -1.607 2.340 2.325 1.00 73.42 C ATOM 207 C ARG A 690 -0.751 1.843 3.471 1.00 52.30 C ATOM 208 O ARG A 690 0.265 2.412 3.754 1.00 72.04 O ATOM 209 CB ARG A 690 -2.462 3.522 2.753 1.00 45.34 C ATOM 210 CG ARG A 690 -3.174 4.232 1.619 1.00 15.01 C ATOM 211 CD ARG A 690 -2.199 4.784 0.600 1.00 12.52 C ATOM 212 NE ARG A 690 -2.891 5.458 -0.491 1.00 2.35 N ATOM 213 CZ ARG A 690 -2.308 6.131 -1.477 1.00 45.12 C ATOM 214 NH1 ARG A 690 -0.989 6.299 -1.488 1.00 65.21 N ATOM 215 NH2 ARG A 690 -3.054 6.664 -2.435 1.00 13.34 N ATOM 0 H ARG A 690 -3.413 1.411 1.881 1.00 53.42 H new ATOM 0 HA ARG A 690 -0.940 2.688 1.536 1.00 73.42 H new ATOM 0 HB2 ARG A 690 -3.206 3.174 3.470 1.00 45.34 H new ATOM 0 HB3 ARG A 690 -1.829 4.241 3.274 1.00 45.34 H new ATOM 0 HG2 ARG A 690 -3.858 3.539 1.129 1.00 15.01 H new ATOM 0 HG3 ARG A 690 -3.778 5.045 2.022 1.00 15.01 H new ATOM 0 HD2 ARG A 690 -1.519 5.482 1.087 1.00 12.52 H new ATOM 0 HD3 ARG A 690 -1.591 3.973 0.200 1.00 12.52 H new ATOM 0 HE ARG A 690 -3.910 5.409 -0.498 1.00 2.35 H new ATOM 0 HH11 ARG A 690 -0.419 5.910 -0.737 1.00 65.21 H new ATOM 0 HH12 ARG A 690 -0.547 6.817 -2.248 1.00 65.21 H new ATOM 0 HH21 ARG A 690 -4.068 6.556 -2.411 1.00 13.34 H new ATOM 0 HH22 ARG A 690 -2.614 7.182 -3.195 1.00 13.34 H new ATOM 229 N LYS A 691 -1.195 0.809 4.156 1.00 53.14 N ATOM 230 CA LYS A 691 -0.353 0.165 5.169 1.00 62.25 C ATOM 231 C LYS A 691 0.700 -0.726 4.502 1.00 12.05 C ATOM 232 O LYS A 691 1.831 -0.841 4.973 1.00 53.22 O ATOM 233 CB LYS A 691 -1.174 -0.628 6.220 1.00 44.12 C ATOM 234 CG LYS A 691 -1.912 0.221 7.283 1.00 35.13 C ATOM 235 CD LYS A 691 -2.915 1.190 6.688 1.00 34.41 C ATOM 236 CE LYS A 691 -3.626 1.996 7.759 1.00 71.21 C ATOM 237 NZ LYS A 691 -4.581 2.976 7.181 1.00 61.23 N ATOM 0 H LYS A 691 -2.119 0.394 4.040 1.00 53.14 H new ATOM 0 HA LYS A 691 0.154 0.960 5.715 1.00 62.25 H new ATOM 0 HB2 LYS A 691 -1.910 -1.236 5.694 1.00 44.12 H new ATOM 0 HB3 LYS A 691 -0.502 -1.315 6.734 1.00 44.12 H new ATOM 0 HG2 LYS A 691 -2.427 -0.445 7.975 1.00 35.13 H new ATOM 0 HG3 LYS A 691 -1.179 0.780 7.864 1.00 35.13 H new ATOM 0 HD2 LYS A 691 -2.404 1.867 6.003 1.00 34.41 H new ATOM 0 HD3 LYS A 691 -3.649 0.638 6.101 1.00 34.41 H new ATOM 0 HE2 LYS A 691 -4.161 1.320 8.426 1.00 71.21 H new ATOM 0 HE3 LYS A 691 -2.889 2.523 8.364 1.00 71.21 H new ATOM 0 HZ1 LYS A 691 -5.031 3.516 7.948 1.00 61.23 H new ATOM 0 HZ2 LYS A 691 -4.071 3.628 6.552 1.00 61.23 H new ATOM 0 HZ3 LYS A 691 -5.311 2.471 6.638 1.00 61.23 H new ATOM 251 N ALA A 692 0.317 -1.325 3.384 1.00 22.32 N ATOM 252 CA ALA A 692 1.184 -2.226 2.632 1.00 22.44 C ATOM 253 C ALA A 692 2.347 -1.478 1.961 1.00 2.25 C ATOM 254 O ALA A 692 3.473 -1.977 1.934 1.00 61.23 O ATOM 255 CB ALA A 692 0.369 -2.998 1.594 1.00 40.43 C ATOM 0 H ALA A 692 -0.607 -1.201 2.970 1.00 22.32 H new ATOM 0 HA ALA A 692 1.620 -2.932 3.339 1.00 22.44 H new ATOM 0 HB1 ALA A 692 1.027 -3.667 1.039 1.00 40.43 H new ATOM 0 HB2 ALA A 692 -0.402 -3.582 2.097 1.00 40.43 H new ATOM 0 HB3 ALA A 692 -0.100 -2.296 0.904 1.00 40.43 H new ATOM 261 N VAL A 693 2.063 -0.286 1.442 1.00 11.04 N ATOM 262 CA VAL A 693 3.054 0.554 0.739 1.00 32.21 C ATOM 263 C VAL A 693 4.363 0.841 1.560 1.00 23.23 C ATOM 264 O VAL A 693 5.457 0.463 1.101 1.00 14.13 O ATOM 265 CB VAL A 693 2.408 1.868 0.158 1.00 20.12 C ATOM 266 CG1 VAL A 693 3.455 2.809 -0.409 1.00 32.33 C ATOM 267 CG2 VAL A 693 1.407 1.514 -0.935 1.00 21.13 C ATOM 0 H VAL A 693 1.135 0.135 1.493 1.00 11.04 H new ATOM 0 HA VAL A 693 3.387 -0.048 -0.107 1.00 32.21 H new ATOM 0 HB VAL A 693 1.904 2.376 0.980 1.00 20.12 H new ATOM 0 HG11 VAL A 693 2.968 3.703 -0.799 1.00 32.33 H new ATOM 0 HG12 VAL A 693 4.155 3.091 0.378 1.00 32.33 H new ATOM 0 HG13 VAL A 693 3.996 2.310 -1.213 1.00 32.33 H new ATOM 0 HG21 VAL A 693 0.964 2.427 -1.332 1.00 21.13 H new ATOM 0 HG22 VAL A 693 1.917 0.980 -1.736 1.00 21.13 H new ATOM 0 HG23 VAL A 693 0.623 0.882 -0.519 1.00 21.13 H new ATOM 277 N PRO A 694 4.289 1.504 2.769 1.00 32.04 N ATOM 278 CA PRO A 694 5.477 1.771 3.604 1.00 21.01 C ATOM 279 C PRO A 694 6.169 0.481 4.015 1.00 33.51 C ATOM 280 O PRO A 694 7.398 0.393 4.045 1.00 62.35 O ATOM 281 CB PRO A 694 4.904 2.457 4.846 1.00 53.44 C ATOM 282 CG PRO A 694 3.618 3.022 4.397 1.00 61.31 C ATOM 283 CD PRO A 694 3.086 2.056 3.387 1.00 25.24 C ATOM 0 HA PRO A 694 6.220 2.367 3.074 1.00 21.01 H new ATOM 0 HB2 PRO A 694 4.763 1.748 5.661 1.00 53.44 H new ATOM 0 HB3 PRO A 694 5.573 3.235 5.213 1.00 53.44 H new ATOM 0 HG2 PRO A 694 2.927 3.136 5.232 1.00 61.31 H new ATOM 0 HG3 PRO A 694 3.756 4.011 3.959 1.00 61.31 H new ATOM 0 HD2 PRO A 694 2.483 1.278 3.856 1.00 25.24 H new ATOM 0 HD3 PRO A 694 2.451 2.553 2.654 1.00 25.24 H new ATOM 291 N ASP A 695 5.372 -0.519 4.305 1.00 1.22 N ATOM 292 CA ASP A 695 5.870 -1.829 4.696 1.00 61.43 C ATOM 293 C ASP A 695 6.722 -2.432 3.589 1.00 24.10 C ATOM 294 O ASP A 695 7.833 -2.940 3.839 1.00 5.40 O ATOM 295 CB ASP A 695 4.699 -2.751 5.012 1.00 25.20 C ATOM 296 CG ASP A 695 5.124 -4.156 5.348 1.00 3.31 C ATOM 297 OD1 ASP A 695 5.276 -4.976 4.427 1.00 63.24 O ATOM 298 OD2 ASP A 695 5.288 -4.467 6.538 1.00 21.24 O ATOM 0 H ASP A 695 4.354 -0.453 4.278 1.00 1.22 H new ATOM 0 HA ASP A 695 6.491 -1.715 5.585 1.00 61.43 H new ATOM 0 HB2 ASP A 695 4.136 -2.339 5.849 1.00 25.20 H new ATOM 0 HB3 ASP A 695 4.024 -2.777 4.156 1.00 25.20 H new ATOM 303 N ALA A 696 6.214 -2.351 2.373 1.00 14.05 N ATOM 304 CA ALA A 696 6.888 -2.891 1.216 1.00 73.24 C ATOM 305 C ALA A 696 8.135 -2.098 0.891 1.00 62.41 C ATOM 306 O ALA A 696 9.176 -2.675 0.607 1.00 51.45 O ATOM 307 CB ALA A 696 5.958 -2.919 0.016 1.00 11.45 C ATOM 0 H ALA A 696 5.320 -1.907 2.164 1.00 14.05 H new ATOM 0 HA ALA A 696 7.184 -3.913 1.453 1.00 73.24 H new ATOM 0 HB1 ALA A 696 6.487 -3.329 -0.844 1.00 11.45 H new ATOM 0 HB2 ALA A 696 5.092 -3.542 0.241 1.00 11.45 H new ATOM 0 HB3 ALA A 696 5.627 -1.906 -0.211 1.00 11.45 H new ATOM 313 N VAL A 697 8.039 -0.770 0.963 1.00 72.21 N ATOM 314 CA VAL A 697 9.174 0.066 0.618 1.00 75.13 C ATOM 315 C VAL A 697 10.351 -0.156 1.580 1.00 45.20 C ATOM 316 O VAL A 697 11.483 -0.319 1.136 1.00 23.55 O ATOM 317 CB VAL A 697 8.830 1.587 0.470 1.00 60.55 C ATOM 318 CG1 VAL A 697 8.385 2.213 1.767 1.00 21.45 C ATOM 319 CG2 VAL A 697 10.004 2.324 -0.099 1.00 10.41 C ATOM 0 H VAL A 697 7.202 -0.264 1.252 1.00 72.21 H new ATOM 0 HA VAL A 697 9.479 -0.258 -0.377 1.00 75.13 H new ATOM 0 HB VAL A 697 7.986 1.663 -0.216 1.00 60.55 H new ATOM 0 HG11 VAL A 697 8.160 3.267 1.604 1.00 21.45 H new ATOM 0 HG12 VAL A 697 7.492 1.703 2.130 1.00 21.45 H new ATOM 0 HG13 VAL A 697 9.180 2.122 2.507 1.00 21.45 H new ATOM 0 HG21 VAL A 697 9.757 3.381 -0.199 1.00 10.41 H new ATOM 0 HG22 VAL A 697 10.860 2.213 0.566 1.00 10.41 H new ATOM 0 HG23 VAL A 697 10.250 1.915 -1.079 1.00 10.41 H new