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 25:sc= 0.203 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 180:sc= 0 USER MOD Single : A 691 LYS NZ :NH3+ -170:sc= -0.0273 (180deg=-0.187) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -13.799 -0.545 -0.933 1.00 60.22 N ATOM 84 CA THR A 682 -12.729 0.167 -1.626 1.00 33.25 C ATOM 85 C THR A 682 -11.927 1.131 -0.724 1.00 74.33 C ATOM 86 O THR A 682 -10.683 1.124 -0.753 1.00 32.34 O ATOM 87 CB THR A 682 -13.355 0.960 -2.806 1.00 14.34 C ATOM 88 OG1 THR A 682 -14.147 0.060 -3.621 1.00 23.10 O ATOM 89 CG2 THR A 682 -12.287 1.603 -3.673 1.00 25.34 C ATOM 0 HA THR A 682 -12.016 -0.581 -1.972 1.00 33.25 H new ATOM 0 HB THR A 682 -13.980 1.750 -2.389 1.00 14.34 H new ATOM 0 HG1 THR A 682 -14.440 -0.701 -3.078 1.00 23.10 H new ATOM 0 HG21 THR A 682 -12.761 2.149 -4.489 1.00 25.34 H new ATOM 0 HG22 THR A 682 -11.695 2.292 -3.070 1.00 25.34 H new ATOM 0 HG23 THR A 682 -11.637 0.830 -4.083 1.00 25.34 H new ATOM 97 N GLU A 683 -12.615 1.899 0.091 1.00 24.11 N ATOM 98 CA GLU A 683 -11.955 2.894 0.948 1.00 1.22 C ATOM 99 C GLU A 683 -11.097 2.206 1.988 1.00 31.13 C ATOM 100 O GLU A 683 -10.000 2.660 2.318 1.00 11.12 O ATOM 101 CB GLU A 683 -12.974 3.808 1.637 1.00 13.41 C ATOM 102 CG GLU A 683 -13.816 4.635 0.688 1.00 51.14 C ATOM 103 CD GLU A 683 -14.774 5.551 1.408 1.00 31.04 C ATOM 104 OE1 GLU A 683 -15.840 5.092 1.833 1.00 32.00 O ATOM 105 OE2 GLU A 683 -14.474 6.760 1.552 1.00 12.14 O ATOM 0 H GLU A 683 -13.630 1.864 0.188 1.00 24.11 H new ATOM 0 HA GLU A 683 -11.324 3.512 0.309 1.00 1.22 H new ATOM 0 HB2 GLU A 683 -13.635 3.197 2.251 1.00 13.41 H new ATOM 0 HB3 GLU A 683 -12.443 4.480 2.312 1.00 13.41 H new ATOM 0 HG2 GLU A 683 -13.161 5.229 0.051 1.00 51.14 H new ATOM 0 HG3 GLU A 683 -14.379 3.969 0.034 1.00 51.14 H new ATOM 112 N THR A 684 -11.594 1.103 2.467 1.00 2.31 N ATOM 113 CA THR A 684 -10.943 0.322 3.461 1.00 50.31 C ATOM 114 C THR A 684 -9.749 -0.443 2.859 1.00 70.40 C ATOM 115 O THR A 684 -8.679 -0.565 3.483 1.00 72.43 O ATOM 116 CB THR A 684 -11.955 -0.655 4.056 1.00 43.43 C ATOM 117 OG1 THR A 684 -13.099 0.086 4.521 1.00 31.23 O ATOM 118 CG2 THR A 684 -11.344 -1.409 5.202 1.00 42.12 C ATOM 0 H THR A 684 -12.488 0.717 2.164 1.00 2.31 H new ATOM 0 HA THR A 684 -10.558 0.977 4.242 1.00 50.31 H new ATOM 0 HB THR A 684 -12.257 -1.371 3.292 1.00 43.43 H new ATOM 0 HG1 THR A 684 -13.756 -0.532 4.904 1.00 31.23 H new ATOM 0 HG21 THR A 684 -12.078 -2.101 5.615 1.00 42.12 H new ATOM 0 HG22 THR A 684 -10.477 -1.968 4.849 1.00 42.12 H new ATOM 0 HG23 THR A 684 -11.033 -0.706 5.975 1.00 42.12 H new ATOM 126 N VAL A 685 -9.936 -0.926 1.648 1.00 64.22 N ATOM 127 CA VAL A 685 -8.923 -1.688 0.942 1.00 45.15 C ATOM 128 C VAL A 685 -7.743 -0.825 0.595 1.00 54.23 C ATOM 129 O VAL A 685 -6.616 -1.170 0.892 1.00 65.44 O ATOM 130 CB VAL A 685 -9.487 -2.340 -0.330 1.00 21.21 C ATOM 131 CG1 VAL A 685 -8.412 -3.127 -1.072 1.00 41.21 C ATOM 132 CG2 VAL A 685 -10.632 -3.240 0.040 1.00 31.24 C ATOM 0 H VAL A 685 -10.800 -0.801 1.121 1.00 64.22 H new ATOM 0 HA VAL A 685 -8.594 -2.481 1.614 1.00 45.15 H new ATOM 0 HB VAL A 685 -9.840 -1.554 -0.998 1.00 21.21 H new ATOM 0 HG11 VAL A 685 -8.842 -3.576 -1.967 1.00 41.21 H new ATOM 0 HG12 VAL A 685 -7.601 -2.456 -1.357 1.00 41.21 H new ATOM 0 HG13 VAL A 685 -8.023 -3.912 -0.423 1.00 41.21 H new ATOM 0 HG21 VAL A 685 -11.035 -3.705 -0.860 1.00 31.24 H new ATOM 0 HG22 VAL A 685 -10.281 -4.014 0.722 1.00 31.24 H new ATOM 0 HG23 VAL A 685 -11.412 -2.655 0.527 1.00 31.24 H new ATOM 142 N TYR A 686 -7.991 0.310 -0.005 1.00 71.01 N ATOM 143 CA TYR A 686 -6.904 1.190 -0.328 1.00 60.12 C ATOM 144 C TYR A 686 -6.258 1.770 0.902 1.00 1.24 C ATOM 145 O TYR A 686 -5.110 2.148 0.867 1.00 1.32 O ATOM 146 CB TYR A 686 -7.269 2.233 -1.375 1.00 12.04 C ATOM 147 CG TYR A 686 -7.422 1.611 -2.738 1.00 45.52 C ATOM 148 CD1 TYR A 686 -6.300 1.212 -3.444 1.00 43.12 C ATOM 149 CD2 TYR A 686 -8.665 1.409 -3.315 1.00 12.33 C ATOM 150 CE1 TYR A 686 -6.403 0.627 -4.684 1.00 24.42 C ATOM 151 CE2 TYR A 686 -8.780 0.824 -4.565 1.00 54.13 C ATOM 152 CZ TYR A 686 -7.645 0.435 -5.243 1.00 13.54 C ATOM 153 OH TYR A 686 -7.750 -0.160 -6.483 1.00 24.13 O ATOM 0 H TYR A 686 -8.918 0.640 -0.275 1.00 71.01 H new ATOM 0 HA TYR A 686 -6.140 0.575 -0.804 1.00 60.12 H new ATOM 0 HB2 TYR A 686 -8.199 2.726 -1.091 1.00 12.04 H new ATOM 0 HB3 TYR A 686 -6.498 3.003 -1.409 1.00 12.04 H new ATOM 0 HD1 TYR A 686 -5.322 1.364 -3.011 1.00 43.12 H new ATOM 0 HD2 TYR A 686 -9.555 1.711 -2.784 1.00 12.33 H new ATOM 0 HE1 TYR A 686 -5.514 0.320 -5.216 1.00 24.42 H new ATOM 0 HE2 TYR A 686 -9.754 0.673 -5.006 1.00 54.13 H new ATOM 0 HH TYR A 686 -8.695 -0.224 -6.736 1.00 24.13 H new ATOM 163 N SER A 687 -6.978 1.767 2.006 1.00 73.31 N ATOM 164 CA SER A 687 -6.426 2.227 3.255 1.00 3.32 C ATOM 165 C SER A 687 -5.391 1.207 3.747 1.00 23.24 C ATOM 166 O SER A 687 -4.309 1.583 4.221 1.00 44.15 O ATOM 167 CB SER A 687 -7.541 2.426 4.286 1.00 65.14 C ATOM 168 OG SER A 687 -7.050 2.970 5.497 1.00 15.04 O ATOM 0 H SER A 687 -7.946 1.450 2.059 1.00 73.31 H new ATOM 0 HA SER A 687 -5.934 3.189 3.112 1.00 3.32 H new ATOM 0 HB2 SER A 687 -8.303 3.088 3.874 1.00 65.14 H new ATOM 0 HB3 SER A 687 -8.024 1.470 4.487 1.00 65.14 H new ATOM 0 HG SER A 687 -7.791 3.084 6.129 1.00 15.04 H new ATOM 174 N GLU A 688 -5.700 -0.089 3.605 1.00 31.43 N ATOM 175 CA GLU A 688 -4.746 -1.106 3.988 1.00 22.11 C ATOM 176 C GLU A 688 -3.592 -1.179 2.989 1.00 2.12 C ATOM 177 O GLU A 688 -2.458 -1.482 3.357 1.00 11.25 O ATOM 178 CB GLU A 688 -5.385 -2.480 4.268 1.00 52.22 C ATOM 179 CG GLU A 688 -6.185 -3.071 3.139 1.00 2.23 C ATOM 180 CD GLU A 688 -6.601 -4.482 3.421 1.00 1.24 C ATOM 181 OE1 GLU A 688 -7.678 -4.693 3.998 1.00 43.31 O ATOM 182 OE2 GLU A 688 -5.849 -5.411 3.088 1.00 11.11 O ATOM 0 H GLU A 688 -6.584 -0.440 3.236 1.00 31.43 H new ATOM 0 HA GLU A 688 -4.330 -0.799 4.948 1.00 22.11 H new ATOM 0 HB2 GLU A 688 -4.593 -3.181 4.533 1.00 52.22 H new ATOM 0 HB3 GLU A 688 -6.034 -2.387 5.139 1.00 52.22 H new ATOM 0 HG2 GLU A 688 -7.071 -2.460 2.965 1.00 2.23 H new ATOM 0 HG3 GLU A 688 -5.594 -3.044 2.224 1.00 2.23 H new ATOM 189 N VAL A 689 -3.879 -0.861 1.726 1.00 74.21 N ATOM 190 CA VAL A 689 -2.841 -0.779 0.702 1.00 0.11 C ATOM 191 C VAL A 689 -1.908 0.398 1.001 1.00 13.02 C ATOM 192 O VAL A 689 -0.711 0.321 0.779 1.00 62.44 O ATOM 193 CB VAL A 689 -3.429 -0.665 -0.739 1.00 75.20 C ATOM 194 CG1 VAL A 689 -2.322 -0.511 -1.778 1.00 72.40 C ATOM 195 CG2 VAL A 689 -4.258 -1.894 -1.058 1.00 1.21 C ATOM 0 H VAL A 689 -4.820 -0.657 1.390 1.00 74.21 H new ATOM 0 HA VAL A 689 -2.274 -1.710 0.734 1.00 0.11 H new ATOM 0 HB VAL A 689 -4.060 0.223 -0.776 1.00 75.20 H new ATOM 0 HG11 VAL A 689 -2.764 -0.434 -2.772 1.00 72.40 H new ATOM 0 HG12 VAL A 689 -1.747 0.390 -1.566 1.00 72.40 H new ATOM 0 HG13 VAL A 689 -1.664 -1.379 -1.740 1.00 72.40 H new ATOM 0 HG21 VAL A 689 -4.665 -1.807 -2.065 1.00 1.21 H new ATOM 0 HG22 VAL A 689 -3.630 -2.783 -0.996 1.00 1.21 H new ATOM 0 HG23 VAL A 689 -5.076 -1.977 -0.342 1.00 1.21 H new ATOM 205 N ARG A 690 -2.465 1.473 1.542 1.00 14.13 N ATOM 206 CA ARG A 690 -1.680 2.616 1.948 1.00 22.51 C ATOM 207 C ARG A 690 -0.734 2.270 3.077 1.00 32.22 C ATOM 208 O ARG A 690 0.299 2.880 3.217 1.00 53.21 O ATOM 209 CB ARG A 690 -2.573 3.802 2.305 1.00 50.53 C ATOM 210 CG ARG A 690 -3.240 4.446 1.107 1.00 62.51 C ATOM 211 CD ARG A 690 -2.219 4.964 0.104 1.00 72.15 C ATOM 212 NE ARG A 690 -2.867 5.553 -1.056 1.00 34.41 N ATOM 213 CZ ARG A 690 -2.312 5.691 -2.260 1.00 43.31 C ATOM 214 NH1 ARG A 690 -1.039 5.354 -2.462 1.00 23.41 N ATOM 215 NH2 ARG A 690 -3.029 6.190 -3.248 1.00 42.24 N ATOM 0 H ARG A 690 -3.467 1.571 1.708 1.00 14.13 H new ATOM 0 HA ARG A 690 -1.067 2.912 1.096 1.00 22.51 H new ATOM 0 HB2 ARG A 690 -3.342 3.469 3.002 1.00 50.53 H new ATOM 0 HB3 ARG A 690 -1.976 4.552 2.823 1.00 50.53 H new ATOM 0 HG2 ARG A 690 -3.892 3.721 0.620 1.00 62.51 H new ATOM 0 HG3 ARG A 690 -3.872 5.269 1.441 1.00 62.51 H new ATOM 0 HD2 ARG A 690 -1.581 5.707 0.583 1.00 72.15 H new ATOM 0 HD3 ARG A 690 -1.572 4.146 -0.215 1.00 72.15 H new ATOM 0 HE ARG A 690 -3.823 5.888 -0.939 1.00 34.41 H new ATOM 0 HH11 ARG A 690 -0.480 4.987 -1.692 1.00 23.41 H new ATOM 0 HH12 ARG A 690 -0.623 5.463 -3.387 1.00 23.41 H new ATOM 0 HH21 ARG A 690 -3.998 6.466 -3.087 1.00 42.24 H new ATOM 0 HH22 ARG A 690 -2.615 6.300 -4.174 1.00 42.24 H new ATOM 229 N LYS A 691 -1.105 1.296 3.883 1.00 43.25 N ATOM 230 CA LYS A 691 -0.229 0.795 4.928 1.00 21.43 C ATOM 231 C LYS A 691 0.831 -0.123 4.274 1.00 44.33 C ATOM 232 O LYS A 691 1.998 -0.163 4.683 1.00 64.22 O ATOM 233 CB LYS A 691 -1.083 0.056 6.006 1.00 31.41 C ATOM 234 CG LYS A 691 -0.359 -0.375 7.311 1.00 23.15 C ATOM 235 CD LYS A 691 0.629 -1.530 7.130 1.00 43.40 C ATOM 236 CE LYS A 691 -0.062 -2.809 6.671 1.00 33.12 C ATOM 237 NZ LYS A 691 -1.075 -3.279 7.647 1.00 21.35 N ATOM 0 H LYS A 691 -2.012 0.832 3.835 1.00 43.25 H new ATOM 0 HA LYS A 691 0.293 1.606 5.435 1.00 21.43 H new ATOM 0 HB2 LYS A 691 -1.916 0.704 6.280 1.00 31.41 H new ATOM 0 HB3 LYS A 691 -1.510 -0.835 5.546 1.00 31.41 H new ATOM 0 HG2 LYS A 691 0.175 0.484 7.717 1.00 23.15 H new ATOM 0 HG3 LYS A 691 -1.107 -0.664 8.049 1.00 23.15 H new ATOM 0 HD2 LYS A 691 1.388 -1.247 6.401 1.00 43.40 H new ATOM 0 HD3 LYS A 691 1.146 -1.715 8.072 1.00 43.40 H new ATOM 0 HE2 LYS A 691 -0.541 -2.635 5.707 1.00 33.12 H new ATOM 0 HE3 LYS A 691 0.684 -3.589 6.520 1.00 33.12 H new ATOM 0 HZ1 LYS A 691 -1.397 -4.232 7.382 1.00 21.35 H new ATOM 0 HZ2 LYS A 691 -0.654 -3.308 8.598 1.00 21.35 H new ATOM 0 HZ3 LYS A 691 -1.886 -2.627 7.647 1.00 21.35 H new ATOM 251 N ALA A 692 0.409 -0.826 3.231 1.00 11.25 N ATOM 252 CA ALA A 692 1.261 -1.762 2.503 1.00 70.24 C ATOM 253 C ALA A 692 2.327 -1.044 1.668 1.00 23.53 C ATOM 254 O ALA A 692 3.376 -1.614 1.375 1.00 22.25 O ATOM 255 CB ALA A 692 0.415 -2.674 1.623 1.00 64.12 C ATOM 0 H ALA A 692 -0.540 -0.764 2.863 1.00 11.25 H new ATOM 0 HA ALA A 692 1.786 -2.367 3.242 1.00 70.24 H new ATOM 0 HB1 ALA A 692 1.064 -3.366 1.087 1.00 64.12 H new ATOM 0 HB2 ALA A 692 -0.281 -3.237 2.245 1.00 64.12 H new ATOM 0 HB3 ALA A 692 -0.144 -2.072 0.907 1.00 64.12 H new ATOM 261 N VAL A 693 2.051 0.191 1.270 1.00 41.34 N ATOM 262 CA VAL A 693 3.022 0.998 0.525 1.00 63.04 C ATOM 263 C VAL A 693 4.357 1.178 1.315 1.00 10.43 C ATOM 264 O VAL A 693 5.432 0.828 0.794 1.00 12.15 O ATOM 265 CB VAL A 693 2.436 2.360 0.036 1.00 11.32 C ATOM 266 CG1 VAL A 693 3.511 3.213 -0.603 1.00 74.35 C ATOM 267 CG2 VAL A 693 1.310 2.121 -0.962 1.00 44.41 C ATOM 0 H VAL A 693 1.163 0.661 1.448 1.00 41.34 H new ATOM 0 HA VAL A 693 3.258 0.435 -0.378 1.00 63.04 H new ATOM 0 HB VAL A 693 2.043 2.889 0.904 1.00 11.32 H new ATOM 0 HG11 VAL A 693 3.077 4.156 -0.935 1.00 74.35 H new ATOM 0 HG12 VAL A 693 4.298 3.412 0.124 1.00 74.35 H new ATOM 0 HG13 VAL A 693 3.933 2.686 -1.459 1.00 74.35 H new ATOM 0 HG21 VAL A 693 0.910 3.079 -1.295 1.00 44.41 H new ATOM 0 HG22 VAL A 693 1.695 1.570 -1.820 1.00 44.41 H new ATOM 0 HG23 VAL A 693 0.518 1.543 -0.486 1.00 44.41 H new ATOM 277 N PRO A 694 4.327 1.725 2.575 1.00 10.10 N ATOM 278 CA PRO A 694 5.515 1.792 3.413 1.00 14.03 C ATOM 279 C PRO A 694 6.103 0.405 3.659 1.00 42.31 C ATOM 280 O PRO A 694 7.305 0.243 3.675 1.00 53.13 O ATOM 281 CB PRO A 694 5.016 2.380 4.734 1.00 1.03 C ATOM 282 CG PRO A 694 3.785 3.110 4.381 1.00 40.20 C ATOM 283 CD PRO A 694 3.180 2.369 3.232 1.00 72.12 C ATOM 0 HA PRO A 694 6.302 2.385 2.946 1.00 14.03 H new ATOM 0 HB2 PRO A 694 4.815 1.597 5.465 1.00 1.03 H new ATOM 0 HB3 PRO A 694 5.758 3.046 5.176 1.00 1.03 H new ATOM 0 HG2 PRO A 694 3.098 3.147 5.226 1.00 40.20 H new ATOM 0 HG3 PRO A 694 4.008 4.141 4.106 1.00 40.20 H new ATOM 0 HD2 PRO A 694 2.451 1.633 3.572 1.00 72.12 H new ATOM 0 HD3 PRO A 694 2.659 3.044 2.553 1.00 72.12 H new ATOM 291 N ASP A 695 5.246 -0.599 3.827 1.00 25.30 N ATOM 292 CA ASP A 695 5.721 -1.975 4.058 1.00 44.32 C ATOM 293 C ASP A 695 6.594 -2.444 2.899 1.00 61.04 C ATOM 294 O ASP A 695 7.690 -2.982 3.103 1.00 20.21 O ATOM 295 CB ASP A 695 4.558 -2.953 4.263 1.00 62.12 C ATOM 296 CG ASP A 695 5.039 -4.371 4.521 1.00 0.23 C ATOM 297 OD1 ASP A 695 5.385 -4.684 5.682 1.00 24.44 O ATOM 298 OD2 ASP A 695 5.073 -5.193 3.576 1.00 50.03 O ATOM 0 H ASP A 695 4.231 -0.496 3.809 1.00 25.30 H new ATOM 0 HA ASP A 695 6.314 -1.961 4.972 1.00 44.32 H new ATOM 0 HB2 ASP A 695 3.949 -2.619 5.103 1.00 62.12 H new ATOM 0 HB3 ASP A 695 3.918 -2.943 3.381 1.00 62.12 H new ATOM 303 N ALA A 696 6.116 -2.206 1.690 1.00 2.21 N ATOM 304 CA ALA A 696 6.838 -2.561 0.481 1.00 45.31 C ATOM 305 C ALA A 696 8.183 -1.843 0.404 1.00 2.14 C ATOM 306 O ALA A 696 9.208 -2.465 0.107 1.00 64.54 O ATOM 307 CB ALA A 696 6.001 -2.255 -0.750 1.00 22.00 C ATOM 0 H ALA A 696 5.215 -1.760 1.519 1.00 2.21 H new ATOM 0 HA ALA A 696 7.033 -3.633 0.514 1.00 45.31 H new ATOM 0 HB1 ALA A 696 6.559 -2.528 -1.646 1.00 22.00 H new ATOM 0 HB2 ALA A 696 5.074 -2.827 -0.711 1.00 22.00 H new ATOM 0 HB3 ALA A 696 5.769 -1.190 -0.777 1.00 22.00 H new ATOM 313 N VAL A 697 8.196 -0.543 0.708 1.00 4.01 N ATOM 314 CA VAL A 697 9.441 0.201 0.640 1.00 0.50 C ATOM 315 C VAL A 697 10.419 -0.259 1.725 1.00 40.40 C ATOM 316 O VAL A 697 11.606 -0.431 1.459 1.00 12.43 O ATOM 317 CB VAL A 697 9.274 1.759 0.657 1.00 23.40 C ATOM 318 CG1 VAL A 697 8.678 2.266 1.943 1.00 34.22 C ATOM 319 CG2 VAL A 697 10.606 2.400 0.407 1.00 4.21 C ATOM 0 H VAL A 697 7.380 -0.002 0.995 1.00 4.01 H new ATOM 0 HA VAL A 697 9.857 -0.031 -0.340 1.00 0.50 H new ATOM 0 HB VAL A 697 8.574 2.028 -0.134 1.00 23.40 H new ATOM 0 HG11 VAL A 697 8.586 3.351 1.898 1.00 34.22 H new ATOM 0 HG12 VAL A 697 7.692 1.824 2.086 1.00 34.22 H new ATOM 0 HG13 VAL A 697 9.324 1.991 2.777 1.00 34.22 H new ATOM 0 HG21 VAL A 697 10.496 3.484 0.418 1.00 4.21 H new ATOM 0 HG22 VAL A 697 11.307 2.099 1.186 1.00 4.21 H new ATOM 0 HG23 VAL A 697 10.985 2.084 -0.565 1.00 4.21 H new