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 26:sc= 0.234 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+ -167:sc= -0.0852 (180deg=-0.373) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -13.991 -1.081 -1.475 1.00 25.03 N ATOM 84 CA THR A 682 -12.727 -0.823 -2.124 1.00 51.22 C ATOM 85 C THR A 682 -11.936 0.309 -1.417 1.00 31.50 C ATOM 86 O THR A 682 -10.698 0.303 -1.407 1.00 64.51 O ATOM 87 CB THR A 682 -12.963 -0.484 -3.597 1.00 4.42 C ATOM 88 OG1 THR A 682 -13.770 -1.534 -4.179 1.00 41.53 O ATOM 89 CG2 THR A 682 -11.636 -0.395 -4.347 1.00 20.41 C ATOM 0 HA THR A 682 -12.120 -1.726 -2.057 1.00 51.22 H new ATOM 0 HB THR A 682 -13.467 0.479 -3.672 1.00 4.42 H new ATOM 0 HG1 THR A 682 -14.310 -1.957 -3.479 1.00 41.53 H new ATOM 0 HG21 THR A 682 -11.825 -0.153 -5.393 1.00 20.41 H new ATOM 0 HG22 THR A 682 -11.017 0.383 -3.900 1.00 20.41 H new ATOM 0 HG23 THR A 682 -11.117 -1.352 -4.284 1.00 20.41 H new ATOM 97 N GLU A 683 -12.640 1.255 -0.801 1.00 70.52 N ATOM 98 CA GLU A 683 -11.960 2.327 -0.078 1.00 34.15 C ATOM 99 C GLU A 683 -11.210 1.790 1.139 1.00 4.30 C ATOM 100 O GLU A 683 -10.200 2.372 1.561 1.00 32.20 O ATOM 101 CB GLU A 683 -12.892 3.467 0.308 1.00 43.41 C ATOM 102 CG GLU A 683 -13.529 4.165 -0.875 1.00 73.44 C ATOM 103 CD GLU A 683 -14.310 5.387 -0.473 1.00 1.12 C ATOM 104 OE1 GLU A 683 -15.495 5.269 -0.116 1.00 34.43 O ATOM 105 OE2 GLU A 683 -13.743 6.502 -0.531 1.00 61.32 O ATOM 0 H GLU A 683 -13.659 1.303 -0.786 1.00 70.52 H new ATOM 0 HA GLU A 683 -11.229 2.746 -0.770 1.00 34.15 H new ATOM 0 HB2 GLU A 683 -13.679 3.077 0.954 1.00 43.41 H new ATOM 0 HB3 GLU A 683 -12.333 4.199 0.891 1.00 43.41 H new ATOM 0 HG2 GLU A 683 -12.753 4.451 -1.585 1.00 73.44 H new ATOM 0 HG3 GLU A 683 -14.191 3.469 -1.390 1.00 73.44 H new ATOM 112 N THR A 684 -11.692 0.671 1.685 1.00 23.24 N ATOM 113 CA THR A 684 -11.042 0.025 2.812 1.00 41.53 C ATOM 114 C THR A 684 -9.677 -0.502 2.357 1.00 51.34 C ATOM 115 O THR A 684 -8.683 -0.443 3.087 1.00 20.41 O ATOM 116 CB THR A 684 -11.865 -1.184 3.311 1.00 22.34 C ATOM 117 OG1 THR A 684 -13.244 -0.812 3.513 1.00 25.23 O ATOM 118 CG2 THR A 684 -11.296 -1.696 4.619 1.00 24.44 C ATOM 0 H THR A 684 -12.534 0.197 1.358 1.00 23.24 H new ATOM 0 HA THR A 684 -10.946 0.755 3.616 1.00 41.53 H new ATOM 0 HB THR A 684 -11.812 -1.966 2.554 1.00 22.34 H new ATOM 0 HG1 THR A 684 -13.750 -1.590 3.827 1.00 25.23 H new ATOM 0 HG21 THR A 684 -11.883 -2.548 4.962 1.00 24.44 H new ATOM 0 HG22 THR A 684 -10.261 -2.005 4.470 1.00 24.44 H new ATOM 0 HG23 THR A 684 -11.334 -0.904 5.367 1.00 24.44 H new ATOM 126 N VAL A 685 -9.651 -0.979 1.122 1.00 64.25 N ATOM 127 CA VAL A 685 -8.461 -1.540 0.508 1.00 61.11 C ATOM 128 C VAL A 685 -7.374 -0.507 0.428 1.00 23.11 C ATOM 129 O VAL A 685 -6.246 -0.768 0.786 1.00 61.41 O ATOM 130 CB VAL A 685 -8.769 -2.057 -0.903 1.00 13.21 C ATOM 131 CG1 VAL A 685 -7.525 -2.643 -1.569 1.00 71.30 C ATOM 132 CG2 VAL A 685 -9.870 -3.080 -0.842 1.00 71.44 C ATOM 0 H VAL A 685 -10.468 -0.987 0.511 1.00 64.25 H new ATOM 0 HA VAL A 685 -8.127 -2.371 1.128 1.00 61.11 H new ATOM 0 HB VAL A 685 -9.097 -1.214 -1.511 1.00 13.21 H new ATOM 0 HG11 VAL A 685 -7.780 -2.999 -2.567 1.00 71.30 H new ATOM 0 HG12 VAL A 685 -6.756 -1.874 -1.644 1.00 71.30 H new ATOM 0 HG13 VAL A 685 -7.150 -3.474 -0.972 1.00 71.30 H new ATOM 0 HG21 VAL A 685 -10.085 -3.444 -1.847 1.00 71.44 H new ATOM 0 HG22 VAL A 685 -9.558 -3.914 -0.213 1.00 71.44 H new ATOM 0 HG23 VAL A 685 -10.767 -2.625 -0.422 1.00 71.44 H new ATOM 142 N TYR A 686 -7.712 0.677 -0.024 1.00 62.12 N ATOM 143 CA TYR A 686 -6.726 1.738 -0.103 1.00 70.32 C ATOM 144 C TYR A 686 -6.169 2.095 1.267 1.00 21.24 C ATOM 145 O TYR A 686 -5.027 2.506 1.382 1.00 52.32 O ATOM 146 CB TYR A 686 -7.257 2.968 -0.810 1.00 20.22 C ATOM 147 CG TYR A 686 -7.570 2.740 -2.262 1.00 3.35 C ATOM 148 CD1 TYR A 686 -6.548 2.534 -3.177 1.00 14.23 C ATOM 149 CD2 TYR A 686 -8.876 2.724 -2.720 1.00 22.01 C ATOM 150 CE1 TYR A 686 -6.822 2.322 -4.510 1.00 44.04 C ATOM 151 CE2 TYR A 686 -9.161 2.513 -4.050 1.00 74.41 C ATOM 152 CZ TYR A 686 -8.132 2.314 -4.942 1.00 24.23 C ATOM 153 OH TYR A 686 -8.410 2.104 -6.273 1.00 24.32 O ATOM 0 H TYR A 686 -8.648 0.932 -0.340 1.00 62.12 H new ATOM 0 HA TYR A 686 -5.906 1.349 -0.706 1.00 70.32 H new ATOM 0 HB2 TYR A 686 -8.159 3.308 -0.302 1.00 20.22 H new ATOM 0 HB3 TYR A 686 -6.523 3.770 -0.727 1.00 20.22 H new ATOM 0 HD1 TYR A 686 -5.522 2.540 -2.839 1.00 14.23 H new ATOM 0 HD2 TYR A 686 -9.685 2.880 -2.022 1.00 22.01 H new ATOM 0 HE1 TYR A 686 -6.017 2.163 -5.212 1.00 44.04 H new ATOM 0 HE2 TYR A 686 -10.186 2.504 -4.391 1.00 74.41 H new ATOM 0 HH TYR A 686 -9.380 2.127 -6.412 1.00 24.32 H new ATOM 163 N SER A 687 -6.962 1.883 2.296 1.00 30.11 N ATOM 164 CA SER A 687 -6.526 2.170 3.655 1.00 32.12 C ATOM 165 C SER A 687 -5.476 1.131 4.081 1.00 32.33 C ATOM 166 O SER A 687 -4.454 1.484 4.689 1.00 25.44 O ATOM 167 CB SER A 687 -7.724 2.201 4.623 1.00 55.24 C ATOM 168 OG SER A 687 -7.334 2.600 5.931 1.00 42.33 O ATOM 0 H SER A 687 -7.910 1.514 2.223 1.00 30.11 H new ATOM 0 HA SER A 687 -6.069 3.159 3.688 1.00 32.12 H new ATOM 0 HB2 SER A 687 -8.481 2.888 4.244 1.00 55.24 H new ATOM 0 HB3 SER A 687 -8.183 1.213 4.666 1.00 55.24 H new ATOM 0 HG SER A 687 -8.119 2.610 6.518 1.00 42.33 H new ATOM 174 N GLU A 688 -5.703 -0.143 3.739 1.00 4.50 N ATOM 175 CA GLU A 688 -4.709 -1.161 4.023 1.00 3.21 C ATOM 176 C GLU A 688 -3.500 -1.015 3.097 1.00 72.02 C ATOM 177 O GLU A 688 -2.369 -1.306 3.486 1.00 22.22 O ATOM 178 CB GLU A 688 -5.276 -2.591 4.038 1.00 65.51 C ATOM 179 CG GLU A 688 -6.002 -3.009 2.794 1.00 63.32 C ATOM 180 CD GLU A 688 -6.378 -4.460 2.818 1.00 54.53 C ATOM 181 OE1 GLU A 688 -7.369 -4.820 3.452 1.00 63.41 O ATOM 182 OE2 GLU A 688 -5.649 -5.280 2.212 1.00 14.41 O ATOM 0 H GLU A 688 -6.548 -0.479 3.277 1.00 4.50 H new ATOM 0 HA GLU A 688 -4.369 -0.990 5.044 1.00 3.21 H new ATOM 0 HB2 GLU A 688 -4.455 -3.287 4.210 1.00 65.51 H new ATOM 0 HB3 GLU A 688 -5.957 -2.685 4.884 1.00 65.51 H new ATOM 0 HG2 GLU A 688 -6.902 -2.404 2.680 1.00 63.32 H new ATOM 0 HG3 GLU A 688 -5.374 -2.813 1.925 1.00 63.32 H new ATOM 189 N VAL A 689 -3.740 -0.530 1.875 1.00 71.42 N ATOM 190 CA VAL A 689 -2.653 -0.213 0.950 1.00 13.45 C ATOM 191 C VAL A 689 -1.774 0.877 1.547 1.00 10.13 C ATOM 192 O VAL A 689 -0.573 0.804 1.465 1.00 12.03 O ATOM 193 CB VAL A 689 -3.157 0.207 -0.471 1.00 64.10 C ATOM 194 CG1 VAL A 689 -1.995 0.651 -1.356 1.00 21.22 C ATOM 195 CG2 VAL A 689 -3.867 -0.952 -1.138 1.00 13.55 C ATOM 0 H VAL A 689 -4.674 -0.350 1.506 1.00 71.42 H new ATOM 0 HA VAL A 689 -2.073 -1.125 0.811 1.00 13.45 H new ATOM 0 HB VAL A 689 -3.847 1.041 -0.345 1.00 64.10 H new ATOM 0 HG11 VAL A 689 -2.374 0.937 -2.337 1.00 21.22 H new ATOM 0 HG12 VAL A 689 -1.494 1.503 -0.898 1.00 21.22 H new ATOM 0 HG13 VAL A 689 -1.287 -0.170 -1.466 1.00 21.22 H new ATOM 0 HG21 VAL A 689 -4.213 -0.647 -2.126 1.00 13.55 H new ATOM 0 HG22 VAL A 689 -3.179 -1.791 -1.238 1.00 13.55 H new ATOM 0 HG23 VAL A 689 -4.721 -1.253 -0.532 1.00 13.55 H new ATOM 205 N ARG A 690 -2.392 1.862 2.189 1.00 14.30 N ATOM 206 CA ARG A 690 -1.672 2.930 2.863 1.00 12.24 C ATOM 207 C ARG A 690 -0.721 2.400 3.927 1.00 52.22 C ATOM 208 O ARG A 690 0.316 2.991 4.185 1.00 44.41 O ATOM 209 CB ARG A 690 -2.644 3.957 3.444 1.00 30.50 C ATOM 210 CG ARG A 690 -3.318 4.833 2.409 1.00 72.12 C ATOM 211 CD ARG A 690 -2.297 5.614 1.590 1.00 13.42 C ATOM 212 NE ARG A 690 -2.941 6.454 0.591 1.00 70.34 N ATOM 213 CZ ARG A 690 -2.368 6.904 -0.521 1.00 65.05 C ATOM 214 NH1 ARG A 690 -1.098 6.604 -0.798 1.00 4.30 N ATOM 215 NH2 ARG A 690 -3.068 7.654 -1.359 1.00 1.40 N ATOM 0 H ARG A 690 -3.407 1.940 2.255 1.00 14.30 H new ATOM 0 HA ARG A 690 -1.056 3.430 2.115 1.00 12.24 H new ATOM 0 HB2 ARG A 690 -3.411 3.432 4.014 1.00 30.50 H new ATOM 0 HB3 ARG A 690 -2.105 4.593 4.146 1.00 30.50 H new ATOM 0 HG2 ARG A 690 -3.923 4.215 1.745 1.00 72.12 H new ATOM 0 HG3 ARG A 690 -3.997 5.527 2.904 1.00 72.12 H new ATOM 0 HD2 ARG A 690 -1.695 6.234 2.254 1.00 13.42 H new ATOM 0 HD3 ARG A 690 -1.616 4.919 1.098 1.00 13.42 H new ATOM 0 HE ARG A 690 -3.912 6.719 0.758 1.00 70.34 H new ATOM 0 HH11 ARG A 690 -0.559 6.025 -0.154 1.00 4.30 H new ATOM 0 HH12 ARG A 690 -0.666 6.954 -1.654 1.00 4.30 H new ATOM 0 HH21 ARG A 690 -4.040 7.883 -1.149 1.00 1.40 H new ATOM 0 HH22 ARG A 690 -2.635 8.003 -2.214 1.00 1.40 H new ATOM 229 N LYS A 691 -1.082 1.300 4.545 1.00 62.02 N ATOM 230 CA LYS A 691 -0.207 0.650 5.505 1.00 51.13 C ATOM 231 C LYS A 691 0.884 -0.120 4.766 1.00 12.43 C ATOM 232 O LYS A 691 2.043 -0.163 5.187 1.00 3.35 O ATOM 233 CB LYS A 691 -1.002 -0.299 6.399 1.00 35.43 C ATOM 234 CG LYS A 691 -2.122 0.382 7.142 1.00 61.42 C ATOM 235 CD LYS A 691 -2.838 -0.568 8.071 1.00 50.25 C ATOM 236 CE LYS A 691 -3.979 0.133 8.791 1.00 62.54 C ATOM 237 NZ LYS A 691 -3.521 1.322 9.550 1.00 3.42 N ATOM 0 H LYS A 691 -1.977 0.832 4.403 1.00 62.02 H new ATOM 0 HA LYS A 691 0.252 1.413 6.134 1.00 51.13 H new ATOM 0 HB2 LYS A 691 -1.415 -1.102 5.788 1.00 35.43 H new ATOM 0 HB3 LYS A 691 -0.326 -0.761 7.118 1.00 35.43 H new ATOM 0 HG2 LYS A 691 -1.722 1.218 7.715 1.00 61.42 H new ATOM 0 HG3 LYS A 691 -2.833 0.796 6.427 1.00 61.42 H new ATOM 0 HD2 LYS A 691 -3.226 -1.414 7.504 1.00 50.25 H new ATOM 0 HD3 LYS A 691 -2.134 -0.969 8.800 1.00 50.25 H new ATOM 0 HE2 LYS A 691 -4.732 0.437 8.064 1.00 62.54 H new ATOM 0 HE3 LYS A 691 -4.460 -0.568 9.474 1.00 62.54 H new ATOM 0 HZ1 LYS A 691 -4.276 1.635 10.193 1.00 3.42 H new ATOM 0 HZ2 LYS A 691 -2.675 1.076 10.103 1.00 3.42 H new ATOM 0 HZ3 LYS A 691 -3.291 2.089 8.887 1.00 3.42 H new ATOM 251 N ALA A 692 0.498 -0.699 3.648 1.00 64.12 N ATOM 252 CA ALA A 692 1.374 -1.512 2.832 1.00 33.15 C ATOM 253 C ALA A 692 2.418 -0.678 2.082 1.00 1.13 C ATOM 254 O ALA A 692 3.466 -1.184 1.743 1.00 21.15 O ATOM 255 CB ALA A 692 0.557 -2.348 1.853 1.00 11.53 C ATOM 0 H ALA A 692 -0.448 -0.616 3.275 1.00 64.12 H new ATOM 0 HA ALA A 692 1.919 -2.173 3.505 1.00 33.15 H new ATOM 0 HB1 ALA A 692 1.228 -2.955 1.245 1.00 11.53 H new ATOM 0 HB2 ALA A 692 -0.120 -2.999 2.407 1.00 11.53 H new ATOM 0 HB3 ALA A 692 -0.022 -1.689 1.206 1.00 11.53 H new ATOM 261 N VAL A 693 2.120 0.590 1.828 1.00 5.21 N ATOM 262 CA VAL A 693 3.050 1.482 1.108 1.00 1.12 C ATOM 263 C VAL A 693 4.432 1.609 1.831 1.00 13.44 C ATOM 264 O VAL A 693 5.464 1.227 1.250 1.00 73.12 O ATOM 265 CB VAL A 693 2.424 2.891 0.789 1.00 63.53 C ATOM 266 CG1 VAL A 693 3.409 3.789 0.074 1.00 44.12 C ATOM 267 CG2 VAL A 693 1.180 2.745 -0.064 1.00 64.22 C ATOM 0 H VAL A 693 1.244 1.033 2.106 1.00 5.21 H new ATOM 0 HA VAL A 693 3.236 1.004 0.146 1.00 1.12 H new ATOM 0 HB VAL A 693 2.163 3.347 1.744 1.00 63.53 H new ATOM 0 HG11 VAL A 693 2.942 4.752 -0.130 1.00 44.12 H new ATOM 0 HG12 VAL A 693 4.288 3.937 0.701 1.00 44.12 H new ATOM 0 HG13 VAL A 693 3.708 3.325 -0.866 1.00 44.12 H new ATOM 0 HG21 VAL A 693 0.764 3.731 -0.272 1.00 64.22 H new ATOM 0 HG22 VAL A 693 1.438 2.254 -1.002 1.00 64.22 H new ATOM 0 HG23 VAL A 693 0.442 2.145 0.468 1.00 64.22 H new ATOM 277 N PRO A 694 4.493 2.108 3.106 1.00 70.04 N ATOM 278 CA PRO A 694 5.765 2.210 3.838 1.00 41.33 C ATOM 279 C PRO A 694 6.307 0.829 4.212 1.00 12.43 C ATOM 280 O PRO A 694 7.494 0.665 4.496 1.00 34.24 O ATOM 281 CB PRO A 694 5.406 3.011 5.096 1.00 64.33 C ATOM 282 CG PRO A 694 3.949 2.774 5.290 1.00 35.50 C ATOM 283 CD PRO A 694 3.366 2.634 3.911 1.00 74.01 C ATOM 0 HA PRO A 694 6.547 2.682 3.243 1.00 41.33 H new ATOM 0 HB2 PRO A 694 5.981 2.673 5.958 1.00 64.33 H new ATOM 0 HB3 PRO A 694 5.621 4.072 4.965 1.00 64.33 H new ATOM 0 HG2 PRO A 694 3.775 1.875 5.881 1.00 35.50 H new ATOM 0 HG3 PRO A 694 3.487 3.602 5.827 1.00 35.50 H new ATOM 0 HD2 PRO A 694 2.516 1.952 3.903 1.00 74.01 H new ATOM 0 HD3 PRO A 694 3.011 3.591 3.527 1.00 74.01 H new ATOM 291 N ASP A 695 5.438 -0.147 4.188 1.00 1.30 N ATOM 292 CA ASP A 695 5.801 -1.520 4.483 1.00 52.44 C ATOM 293 C ASP A 695 6.560 -2.130 3.307 1.00 35.11 C ATOM 294 O ASP A 695 7.598 -2.773 3.479 1.00 34.42 O ATOM 295 CB ASP A 695 4.545 -2.328 4.784 1.00 34.55 C ATOM 296 CG ASP A 695 4.827 -3.775 5.063 1.00 3.54 C ATOM 297 OD1 ASP A 695 5.289 -4.094 6.171 1.00 74.01 O ATOM 298 OD2 ASP A 695 4.560 -4.621 4.184 1.00 23.20 O ATOM 0 H ASP A 695 4.452 -0.018 3.963 1.00 1.30 H new ATOM 0 HA ASP A 695 6.452 -1.539 5.357 1.00 52.44 H new ATOM 0 HB2 ASP A 695 4.037 -1.891 5.644 1.00 34.55 H new ATOM 0 HB3 ASP A 695 3.862 -2.254 3.938 1.00 34.55 H new ATOM 303 N ALA A 696 6.047 -1.892 2.113 1.00 50.23 N ATOM 304 CA ALA A 696 6.642 -2.391 0.890 1.00 24.20 C ATOM 305 C ALA A 696 7.990 -1.753 0.633 1.00 24.34 C ATOM 306 O ALA A 696 8.907 -2.414 0.179 1.00 31.12 O ATOM 307 CB ALA A 696 5.721 -2.163 -0.290 1.00 22.13 C ATOM 0 H ALA A 696 5.200 -1.343 1.966 1.00 50.23 H new ATOM 0 HA ALA A 696 6.792 -3.464 1.013 1.00 24.20 H new ATOM 0 HB1 ALA A 696 6.190 -2.546 -1.197 1.00 22.13 H new ATOM 0 HB2 ALA A 696 4.778 -2.683 -0.121 1.00 22.13 H new ATOM 0 HB3 ALA A 696 5.531 -1.096 -0.403 1.00 22.13 H new ATOM 313 N VAL A 697 8.117 -0.465 0.926 1.00 52.23 N ATOM 314 CA VAL A 697 9.392 0.194 0.718 1.00 75.30 C ATOM 315 C VAL A 697 10.451 -0.365 1.667 1.00 73.40 C ATOM 316 O VAL A 697 11.577 -0.639 1.247 1.00 71.45 O ATOM 317 CB VAL A 697 9.331 1.758 0.803 1.00 32.12 C ATOM 318 CG1 VAL A 697 8.841 2.232 2.143 1.00 34.42 C ATOM 319 CG2 VAL A 697 10.693 2.340 0.510 1.00 62.14 C ATOM 0 H VAL A 697 7.374 0.127 1.298 1.00 52.23 H new ATOM 0 HA VAL A 697 9.675 -0.029 -0.311 1.00 75.30 H new ATOM 0 HB VAL A 697 8.616 2.103 0.056 1.00 32.12 H new ATOM 0 HG11 VAL A 697 8.815 3.322 2.156 1.00 34.42 H new ATOM 0 HG12 VAL A 697 7.839 1.843 2.322 1.00 34.42 H new ATOM 0 HG13 VAL A 697 9.514 1.876 2.923 1.00 34.42 H new ATOM 0 HG21 VAL A 697 10.645 3.427 0.570 1.00 62.14 H new ATOM 0 HG22 VAL A 697 11.412 1.968 1.239 1.00 62.14 H new ATOM 0 HG23 VAL A 697 11.007 2.046 -0.492 1.00 62.14 H new