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 40:sc= 0.305 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 682 -14.147 -0.131 -0.709 1.00 20.34 N ATOM 84 CA THR A 682 -12.976 -0.207 -1.538 1.00 73.02 C ATOM 85 C THR A 682 -11.919 0.728 -0.935 1.00 40.01 C ATOM 86 O THR A 682 -10.720 0.516 -1.068 1.00 14.40 O ATOM 87 CB THR A 682 -13.321 0.198 -2.976 1.00 54.04 C ATOM 88 OG1 THR A 682 -14.497 -0.525 -3.364 1.00 21.12 O ATOM 89 CG2 THR A 682 -12.197 -0.182 -3.924 1.00 13.15 C ATOM 0 HA THR A 682 -12.590 -1.226 -1.573 1.00 73.02 H new ATOM 0 HB THR A 682 -13.474 1.276 -3.022 1.00 54.04 H new ATOM 0 HG1 THR A 682 -15.121 -0.564 -2.609 1.00 21.12 H new ATOM 0 HG21 THR A 682 -12.462 0.114 -4.939 1.00 13.15 H new ATOM 0 HG22 THR A 682 -11.281 0.327 -3.625 1.00 13.15 H new ATOM 0 HG23 THR A 682 -12.041 -1.260 -3.889 1.00 13.15 H new ATOM 97 N GLU A 683 -12.408 1.759 -0.248 1.00 12.32 N ATOM 98 CA GLU A 683 -11.570 2.691 0.493 1.00 42.13 C ATOM 99 C GLU A 683 -10.751 1.947 1.542 1.00 62.32 C ATOM 100 O GLU A 683 -9.611 2.286 1.790 1.00 62.12 O ATOM 101 CB GLU A 683 -12.429 3.751 1.174 1.00 22.10 C ATOM 102 CG GLU A 683 -13.156 4.671 0.219 1.00 33.44 C ATOM 103 CD GLU A 683 -12.202 5.481 -0.620 1.00 65.14 C ATOM 104 OE1 GLU A 683 -11.769 6.556 -0.164 1.00 2.13 O ATOM 105 OE2 GLU A 683 -11.867 5.052 -1.744 1.00 45.14 O ATOM 0 H GLU A 683 -13.404 1.970 -0.192 1.00 12.32 H new ATOM 0 HA GLU A 683 -10.894 3.177 -0.210 1.00 42.13 H new ATOM 0 HB2 GLU A 683 -13.162 3.254 1.810 1.00 22.10 H new ATOM 0 HB3 GLU A 683 -11.795 4.351 1.827 1.00 22.10 H new ATOM 0 HG2 GLU A 683 -13.801 4.081 -0.432 1.00 33.44 H new ATOM 0 HG3 GLU A 683 -13.802 5.343 0.784 1.00 33.44 H new ATOM 112 N THR A 684 -11.344 0.903 2.127 1.00 22.23 N ATOM 113 CA THR A 684 -10.669 0.073 3.115 1.00 72.11 C ATOM 114 C THR A 684 -9.483 -0.639 2.449 1.00 15.35 C ATOM 115 O THR A 684 -8.426 -0.821 3.044 1.00 74.41 O ATOM 116 CB THR A 684 -11.649 -0.989 3.666 1.00 54.02 C ATOM 117 OG1 THR A 684 -12.855 -0.341 4.112 1.00 55.42 O ATOM 118 CG2 THR A 684 -11.027 -1.760 4.829 1.00 25.33 C ATOM 0 H THR A 684 -12.302 0.614 1.927 1.00 22.23 H new ATOM 0 HA THR A 684 -10.318 0.701 3.933 1.00 72.11 H new ATOM 0 HB THR A 684 -11.876 -1.695 2.867 1.00 54.02 H new ATOM 0 HG1 THR A 684 -13.478 -1.013 4.460 1.00 55.42 H new ATOM 0 HG21 THR A 684 -11.738 -2.500 5.197 1.00 25.33 H new ATOM 0 HG22 THR A 684 -10.122 -2.264 4.489 1.00 25.33 H new ATOM 0 HG23 THR A 684 -10.776 -1.067 5.632 1.00 25.33 H new ATOM 126 N VAL A 685 -9.676 -0.989 1.196 1.00 11.12 N ATOM 127 CA VAL A 685 -8.672 -1.658 0.399 1.00 34.23 C ATOM 128 C VAL A 685 -7.519 -0.715 0.112 1.00 13.43 C ATOM 129 O VAL A 685 -6.362 -1.090 0.202 1.00 44.10 O ATOM 130 CB VAL A 685 -9.272 -2.159 -0.919 1.00 45.54 C ATOM 131 CG1 VAL A 685 -8.233 -2.885 -1.766 1.00 73.32 C ATOM 132 CG2 VAL A 685 -10.451 -3.053 -0.634 1.00 45.50 C ATOM 0 H VAL A 685 -10.547 -0.814 0.695 1.00 11.12 H new ATOM 0 HA VAL A 685 -8.303 -2.515 0.963 1.00 34.23 H new ATOM 0 HB VAL A 685 -9.610 -1.296 -1.493 1.00 45.54 H new ATOM 0 HG11 VAL A 685 -8.694 -3.227 -2.693 1.00 73.32 H new ATOM 0 HG12 VAL A 685 -7.413 -2.205 -1.997 1.00 73.32 H new ATOM 0 HG13 VAL A 685 -7.849 -3.743 -1.214 1.00 73.32 H new ATOM 0 HG21 VAL A 685 -10.875 -3.407 -1.574 1.00 45.50 H new ATOM 0 HG22 VAL A 685 -10.125 -3.906 -0.039 1.00 45.50 H new ATOM 0 HG23 VAL A 685 -11.207 -2.494 -0.083 1.00 45.50 H new ATOM 142 N TYR A 686 -7.831 0.512 -0.215 1.00 23.24 N ATOM 143 CA TYR A 686 -6.786 1.479 -0.443 1.00 73.25 C ATOM 144 C TYR A 686 -6.152 1.897 0.863 1.00 52.50 C ATOM 145 O TYR A 686 -4.998 2.296 0.895 1.00 63.32 O ATOM 146 CB TYR A 686 -7.277 2.672 -1.228 1.00 51.02 C ATOM 147 CG TYR A 686 -7.766 2.312 -2.597 1.00 44.35 C ATOM 148 CD1 TYR A 686 -6.879 1.877 -3.570 1.00 53.03 C ATOM 149 CD2 TYR A 686 -9.104 2.402 -2.922 1.00 75.04 C ATOM 150 CE1 TYR A 686 -7.320 1.540 -4.829 1.00 65.20 C ATOM 151 CE2 TYR A 686 -9.552 2.070 -4.178 1.00 35.11 C ATOM 152 CZ TYR A 686 -8.656 1.639 -5.126 1.00 0.34 C ATOM 153 OH TYR A 686 -9.102 1.303 -6.382 1.00 63.13 O ATOM 0 H TYR A 686 -8.782 0.863 -0.328 1.00 23.24 H new ATOM 0 HA TYR A 686 -6.021 0.998 -1.053 1.00 73.25 H new ATOM 0 HB2 TYR A 686 -8.083 3.156 -0.676 1.00 51.02 H new ATOM 0 HB3 TYR A 686 -6.470 3.399 -1.316 1.00 51.02 H new ATOM 0 HD1 TYR A 686 -5.827 1.802 -3.336 1.00 53.03 H new ATOM 0 HD2 TYR A 686 -9.810 2.739 -2.178 1.00 75.04 H new ATOM 0 HE1 TYR A 686 -6.620 1.200 -5.578 1.00 65.20 H new ATOM 0 HE2 TYR A 686 -10.602 2.147 -4.418 1.00 35.11 H new ATOM 0 HH TYR A 686 -10.073 1.428 -6.429 1.00 63.13 H new ATOM 163 N SER A 687 -6.898 1.765 1.935 1.00 55.33 N ATOM 164 CA SER A 687 -6.391 2.070 3.247 1.00 41.05 C ATOM 165 C SER A 687 -5.343 1.025 3.624 1.00 53.13 C ATOM 166 O SER A 687 -4.250 1.371 4.085 1.00 1.01 O ATOM 167 CB SER A 687 -7.530 2.125 4.284 1.00 42.24 C ATOM 168 OG SER A 687 -7.060 2.551 5.552 1.00 53.33 O ATOM 0 H SER A 687 -7.866 1.445 1.920 1.00 55.33 H new ATOM 0 HA SER A 687 -5.927 3.056 3.238 1.00 41.05 H new ATOM 0 HB2 SER A 687 -8.307 2.805 3.936 1.00 42.24 H new ATOM 0 HB3 SER A 687 -7.987 1.140 4.377 1.00 42.24 H new ATOM 0 HG SER A 687 -7.807 2.577 6.186 1.00 53.33 H new ATOM 174 N GLU A 688 -5.660 -0.261 3.395 1.00 64.42 N ATOM 175 CA GLU A 688 -4.691 -1.312 3.635 1.00 34.33 C ATOM 176 C GLU A 688 -3.502 -1.182 2.697 1.00 5.13 C ATOM 177 O GLU A 688 -2.383 -1.512 3.071 1.00 15.01 O ATOM 178 CB GLU A 688 -5.293 -2.724 3.624 1.00 2.25 C ATOM 179 CG GLU A 688 -6.102 -3.053 2.407 1.00 65.13 C ATOM 180 CD GLU A 688 -6.542 -4.477 2.362 1.00 3.55 C ATOM 181 OE1 GLU A 688 -7.175 -4.944 3.314 1.00 73.14 O ATOM 182 OE2 GLU A 688 -6.243 -5.173 1.365 1.00 1.22 O ATOM 0 H GLU A 688 -6.565 -0.581 3.051 1.00 64.42 H new ATOM 0 HA GLU A 688 -4.332 -1.171 4.654 1.00 34.33 H new ATOM 0 HB2 GLU A 688 -4.484 -3.449 3.712 1.00 2.25 H new ATOM 0 HB3 GLU A 688 -5.924 -2.842 4.505 1.00 2.25 H new ATOM 0 HG2 GLU A 688 -6.979 -2.407 2.376 1.00 65.13 H new ATOM 0 HG3 GLU A 688 -5.513 -2.833 1.517 1.00 65.13 H new ATOM 189 N VAL A 689 -3.739 -0.671 1.485 1.00 72.43 N ATOM 190 CA VAL A 689 -2.649 -0.383 0.558 1.00 5.11 C ATOM 191 C VAL A 689 -1.769 0.715 1.124 1.00 73.25 C ATOM 192 O VAL A 689 -0.564 0.604 1.102 1.00 53.31 O ATOM 193 CB VAL A 689 -3.140 -0.019 -0.877 1.00 11.30 C ATOM 194 CG1 VAL A 689 -1.974 0.403 -1.769 1.00 44.34 C ATOM 195 CG2 VAL A 689 -3.814 -1.218 -1.488 1.00 13.24 C ATOM 0 H VAL A 689 -4.669 -0.451 1.128 1.00 72.43 H new ATOM 0 HA VAL A 689 -2.069 -1.299 0.452 1.00 5.11 H new ATOM 0 HB VAL A 689 -3.837 0.815 -0.800 1.00 11.30 H new ATOM 0 HG11 VAL A 689 -2.347 0.651 -2.763 1.00 44.34 H new ATOM 0 HG12 VAL A 689 -1.483 1.276 -1.338 1.00 44.34 H new ATOM 0 HG13 VAL A 689 -1.258 -0.416 -1.844 1.00 44.34 H new ATOM 0 HG21 VAL A 689 -4.159 -0.969 -2.491 1.00 13.24 H new ATOM 0 HG22 VAL A 689 -3.106 -2.045 -1.543 1.00 13.24 H new ATOM 0 HG23 VAL A 689 -4.666 -1.509 -0.873 1.00 13.24 H new ATOM 205 N ARG A 690 -2.383 1.746 1.670 1.00 30.11 N ATOM 206 CA ARG A 690 -1.660 2.826 2.313 1.00 4.23 C ATOM 207 C ARG A 690 -0.829 2.329 3.482 1.00 20.13 C ATOM 208 O ARG A 690 0.216 2.874 3.770 1.00 14.51 O ATOM 209 CB ARG A 690 -2.615 3.931 2.747 1.00 50.40 C ATOM 210 CG ARG A 690 -3.181 4.753 1.609 1.00 31.10 C ATOM 211 CD ARG A 690 -2.077 5.481 0.857 1.00 1.20 C ATOM 212 NE ARG A 690 -2.607 6.320 -0.211 1.00 33.33 N ATOM 213 CZ ARG A 690 -1.880 7.156 -0.959 1.00 11.41 C ATOM 214 NH1 ARG A 690 -0.568 7.284 -0.744 1.00 35.44 N ATOM 215 NH2 ARG A 690 -2.462 7.868 -1.911 1.00 0.20 N ATOM 0 H ARG A 690 -3.397 1.859 1.681 1.00 30.11 H new ATOM 0 HA ARG A 690 -0.968 3.242 1.581 1.00 4.23 H new ATOM 0 HB2 ARG A 690 -3.440 3.484 3.301 1.00 50.40 H new ATOM 0 HB3 ARG A 690 -2.093 4.596 3.435 1.00 50.40 H new ATOM 0 HG2 ARG A 690 -3.725 4.104 0.923 1.00 31.10 H new ATOM 0 HG3 ARG A 690 -3.897 5.476 2.000 1.00 31.10 H new ATOM 0 HD2 ARG A 690 -1.508 6.097 1.554 1.00 1.20 H new ATOM 0 HD3 ARG A 690 -1.384 4.753 0.436 1.00 1.20 H new ATOM 0 HE ARG A 690 -3.607 6.265 -0.402 1.00 33.33 H new ATOM 0 HH11 ARG A 690 -0.117 6.743 -0.007 1.00 35.44 H new ATOM 0 HH12 ARG A 690 -0.017 7.923 -1.317 1.00 35.44 H new ATOM 0 HH21 ARG A 690 -3.465 7.779 -2.074 1.00 0.20 H new ATOM 0 HH22 ARG A 690 -1.908 8.506 -2.482 1.00 0.20 H new ATOM 229 N LYS A 691 -1.302 1.308 4.153 1.00 23.33 N ATOM 230 CA LYS A 691 -0.550 0.690 5.239 1.00 50.32 C ATOM 231 C LYS A 691 0.570 -0.195 4.664 1.00 40.02 C ATOM 232 O LYS A 691 1.657 -0.296 5.230 1.00 1.22 O ATOM 233 CB LYS A 691 -1.482 -0.146 6.107 1.00 43.13 C ATOM 234 CG LYS A 691 -2.629 0.632 6.719 1.00 71.11 C ATOM 235 CD LYS A 691 -3.562 -0.283 7.482 1.00 41.45 C ATOM 236 CE LYS A 691 -4.757 0.473 8.018 1.00 71.13 C ATOM 237 NZ LYS A 691 -5.689 -0.405 8.746 1.00 70.40 N ATOM 0 H LYS A 691 -2.209 0.879 3.971 1.00 23.33 H new ATOM 0 HA LYS A 691 -0.103 1.473 5.852 1.00 50.32 H new ATOM 0 HB2 LYS A 691 -1.890 -0.958 5.505 1.00 43.13 H new ATOM 0 HB3 LYS A 691 -0.901 -0.604 6.907 1.00 43.13 H new ATOM 0 HG2 LYS A 691 -2.237 1.397 7.389 1.00 71.11 H new ATOM 0 HG3 LYS A 691 -3.182 1.148 5.934 1.00 71.11 H new ATOM 0 HD2 LYS A 691 -3.901 -1.087 6.829 1.00 41.45 H new ATOM 0 HD3 LYS A 691 -3.024 -0.749 8.307 1.00 41.45 H new ATOM 0 HE2 LYS A 691 -4.415 1.267 8.682 1.00 71.13 H new ATOM 0 HE3 LYS A 691 -5.282 0.952 7.192 1.00 71.13 H new ATOM 0 HZ1 LYS A 691 -6.492 0.155 9.095 1.00 70.40 H new ATOM 0 HZ2 LYS A 691 -6.037 -1.148 8.107 1.00 70.40 H new ATOM 0 HZ3 LYS A 691 -5.197 -0.843 9.550 1.00 70.40 H new ATOM 251 N ALA A 692 0.281 -0.812 3.526 1.00 32.54 N ATOM 252 CA ALA A 692 1.200 -1.716 2.852 1.00 10.42 C ATOM 253 C ALA A 692 2.365 -0.973 2.201 1.00 42.20 C ATOM 254 O ALA A 692 3.471 -1.474 2.186 1.00 72.21 O ATOM 255 CB ALA A 692 0.453 -2.559 1.813 1.00 72.00 C ATOM 0 H ALA A 692 -0.609 -0.697 3.040 1.00 32.54 H new ATOM 0 HA ALA A 692 1.622 -2.376 3.610 1.00 10.42 H new ATOM 0 HB1 ALA A 692 1.154 -3.230 1.317 1.00 72.00 H new ATOM 0 HB2 ALA A 692 -0.322 -3.144 2.308 1.00 72.00 H new ATOM 0 HB3 ALA A 692 -0.006 -1.903 1.073 1.00 72.00 H new ATOM 261 N VAL A 693 2.099 0.224 1.673 1.00 63.41 N ATOM 262 CA VAL A 693 3.125 1.051 0.997 1.00 51.23 C ATOM 263 C VAL A 693 4.437 1.205 1.835 1.00 24.14 C ATOM 264 O VAL A 693 5.504 0.777 1.375 1.00 3.13 O ATOM 265 CB VAL A 693 2.566 2.456 0.547 1.00 40.20 C ATOM 266 CG1 VAL A 693 3.651 3.327 -0.067 1.00 0.42 C ATOM 267 CG2 VAL A 693 1.436 2.289 -0.456 1.00 32.12 C ATOM 0 H VAL A 693 1.174 0.654 1.697 1.00 63.41 H new ATOM 0 HA VAL A 693 3.391 0.501 0.094 1.00 51.23 H new ATOM 0 HB VAL A 693 2.192 2.949 1.444 1.00 40.20 H new ATOM 0 HG11 VAL A 693 3.224 4.285 -0.363 1.00 0.42 H new ATOM 0 HG12 VAL A 693 4.442 3.493 0.664 1.00 0.42 H new ATOM 0 HG13 VAL A 693 4.066 2.828 -0.943 1.00 0.42 H new ATOM 0 HG21 VAL A 693 1.065 3.270 -0.753 1.00 32.12 H new ATOM 0 HG22 VAL A 693 1.805 1.759 -1.334 1.00 32.12 H new ATOM 0 HG23 VAL A 693 0.627 1.718 -0.001 1.00 32.12 H new ATOM 277 N PRO A 694 4.385 1.789 3.076 1.00 54.44 N ATOM 278 CA PRO A 694 5.581 1.947 3.905 1.00 64.15 C ATOM 279 C PRO A 694 6.189 0.598 4.297 1.00 0.11 C ATOM 280 O PRO A 694 7.405 0.461 4.392 1.00 55.35 O ATOM 281 CB PRO A 694 5.083 2.694 5.149 1.00 40.10 C ATOM 282 CG PRO A 694 3.620 2.452 5.171 1.00 50.41 C ATOM 283 CD PRO A 694 3.199 2.348 3.739 1.00 62.41 C ATOM 0 HA PRO A 694 6.370 2.479 3.374 1.00 64.15 H new ATOM 0 HB2 PRO A 694 5.560 2.319 6.054 1.00 40.10 H new ATOM 0 HB3 PRO A 694 5.308 3.759 5.088 1.00 40.10 H new ATOM 0 HG2 PRO A 694 3.384 1.537 5.715 1.00 50.41 H new ATOM 0 HG3 PRO A 694 3.097 3.266 5.674 1.00 50.41 H new ATOM 0 HD2 PRO A 694 2.330 1.700 3.621 1.00 62.41 H new ATOM 0 HD3 PRO A 694 2.930 3.321 3.328 1.00 62.41 H new ATOM 291 N ASP A 695 5.343 -0.395 4.493 1.00 61.41 N ATOM 292 CA ASP A 695 5.802 -1.723 4.863 1.00 51.54 C ATOM 293 C ASP A 695 6.613 -2.319 3.724 1.00 20.13 C ATOM 294 O ASP A 695 7.731 -2.830 3.924 1.00 41.34 O ATOM 295 CB ASP A 695 4.613 -2.630 5.184 1.00 44.10 C ATOM 296 CG ASP A 695 5.036 -4.016 5.613 1.00 10.20 C ATOM 297 OD1 ASP A 695 5.238 -4.229 6.828 1.00 45.32 O ATOM 298 OD2 ASP A 695 5.158 -4.913 4.757 1.00 1.12 O ATOM 0 H ASP A 695 4.331 -0.308 4.402 1.00 61.41 H new ATOM 0 HA ASP A 695 6.428 -1.643 5.752 1.00 51.54 H new ATOM 0 HB2 ASP A 695 4.017 -2.175 5.975 1.00 44.10 H new ATOM 0 HB3 ASP A 695 3.972 -2.706 4.306 1.00 44.10 H new ATOM 303 N ALA A 696 6.057 -2.212 2.533 1.00 43.14 N ATOM 304 CA ALA A 696 6.666 -2.719 1.331 1.00 11.12 C ATOM 305 C ALA A 696 7.969 -2.017 1.030 1.00 15.22 C ATOM 306 O ALA A 696 8.969 -2.676 0.777 1.00 1.24 O ATOM 307 CB ALA A 696 5.714 -2.601 0.154 1.00 13.23 C ATOM 0 H ALA A 696 5.155 -1.762 2.377 1.00 43.14 H new ATOM 0 HA ALA A 696 6.887 -3.774 1.496 1.00 11.12 H new ATOM 0 HB1 ALA A 696 6.195 -2.990 -0.743 1.00 13.23 H new ATOM 0 HB2 ALA A 696 4.810 -3.174 0.359 1.00 13.23 H new ATOM 0 HB3 ALA A 696 5.453 -1.554 0.001 1.00 13.23 H new ATOM 313 N VAL A 697 7.974 -0.677 1.085 1.00 44.01 N ATOM 314 CA VAL A 697 9.185 0.088 0.766 1.00 1.42 C ATOM 315 C VAL A 697 10.348 -0.286 1.691 1.00 44.45 C ATOM 316 O VAL A 697 11.465 -0.486 1.230 1.00 11.30 O ATOM 317 CB VAL A 697 8.978 1.642 0.741 1.00 34.31 C ATOM 318 CG1 VAL A 697 8.564 2.190 2.086 1.00 1.23 C ATOM 319 CG2 VAL A 697 10.242 2.315 0.267 1.00 24.31 C ATOM 0 H VAL A 697 7.167 -0.110 1.343 1.00 44.01 H new ATOM 0 HA VAL A 697 9.436 -0.198 -0.255 1.00 1.42 H new ATOM 0 HB VAL A 697 8.164 1.855 0.048 1.00 34.31 H new ATOM 0 HG11 VAL A 697 8.434 3.270 2.015 1.00 1.23 H new ATOM 0 HG12 VAL A 697 7.624 1.731 2.392 1.00 1.23 H new ATOM 0 HG13 VAL A 697 9.335 1.966 2.823 1.00 1.23 H new ATOM 0 HG21 VAL A 697 10.095 3.395 0.251 1.00 24.31 H new ATOM 0 HG22 VAL A 697 11.060 2.070 0.944 1.00 24.31 H new ATOM 0 HG23 VAL A 697 10.485 1.967 -0.737 1.00 24.31 H new