USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 227 hydrogens (12 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 NoAdj-H: A 8 DPR H : A 8 DPR N : A 7 VAL C :(H bumps) USER MOD NoAdj-H: A 23 DAL H2 : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD NoAdj-H: A 23 DAL H : A 23 DAL N : A 22 PRO C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 171:sc= 0.875 (180deg=0.817) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 9 SER OG : rot -44:sc= 0.273 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.115 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.816 19.867 -10.448 1.00 0.00 N ATOM 2 CA SER A 1 21.888 18.572 -9.730 1.00 0.00 C ATOM 3 C SER A 1 23.247 17.819 -9.829 1.00 0.00 C ATOM 4 O SER A 1 23.733 17.396 -8.774 1.00 0.00 O ATOM 5 CB SER A 1 20.675 17.707 -10.116 1.00 0.00 C ATOM 6 OG SER A 1 20.747 17.357 -11.490 1.00 0.00 O ATOM 0 H1 SER A 1 20.834 20.210 -10.448 1.00 0.00 H new ATOM 0 H2 SER A 1 22.426 20.562 -9.972 1.00 0.00 H new ATOM 0 H3 SER A 1 22.137 19.739 -11.429 1.00 0.00 H new ATOM 0 HA SER A 1 21.840 18.801 -8.666 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.651 16.806 -9.503 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.752 18.252 -9.919 1.00 0.00 H new ATOM 0 HG SER A 1 19.973 16.805 -11.728 1.00 0.00 H new ATOM 14 N LYS A 2 23.843 17.642 -11.039 1.00 0.00 N ATOM 15 CA LYS A 2 25.178 17.011 -11.232 1.00 0.00 C ATOM 16 C LYS A 2 25.724 17.700 -12.514 1.00 0.00 C ATOM 17 O LYS A 2 25.291 17.391 -13.633 1.00 0.00 O ATOM 18 CB LYS A 2 25.147 15.456 -11.382 1.00 0.00 C ATOM 19 CG LYS A 2 24.872 14.649 -10.088 1.00 0.00 C ATOM 20 CD LYS A 2 24.831 13.120 -10.298 1.00 0.00 C ATOM 21 CE LYS A 2 24.558 12.332 -9.006 1.00 0.00 C ATOM 22 NZ LYS A 2 24.534 10.887 -9.283 1.00 0.00 N ATOM 0 H LYS A 2 23.408 17.935 -11.914 1.00 0.00 H new ATOM 0 HA LYS A 2 25.806 17.154 -10.353 1.00 0.00 H new ATOM 0 HB2 LYS A 2 24.383 15.198 -12.116 1.00 0.00 H new ATOM 0 HB3 LYS A 2 26.104 15.132 -11.791 1.00 0.00 H new ATOM 0 HG2 LYS A 2 25.643 14.884 -9.355 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.921 14.973 -9.665 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.059 12.882 -11.030 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.781 12.793 -10.720 1.00 0.00 H new ATOM 0 HE2 LYS A 2 25.328 12.555 -8.267 1.00 0.00 H new ATOM 0 HE3 LYS A 2 23.605 12.643 -8.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.349 10.368 -8.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 23.784 10.678 -9.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 25.453 10.593 -9.672 1.00 0.00 H new ATOM 36 N TYR A 3 26.637 18.667 -12.306 1.00 0.00 N ATOM 37 CA TYR A 3 27.262 19.479 -13.389 1.00 0.00 C ATOM 38 C TYR A 3 28.536 18.774 -13.968 1.00 0.00 C ATOM 39 O TYR A 3 29.241 18.072 -13.232 1.00 0.00 O ATOM 40 CB TYR A 3 27.514 20.928 -12.855 1.00 0.00 C ATOM 41 CG TYR A 3 28.643 21.135 -11.816 1.00 0.00 C ATOM 42 CD1 TYR A 3 29.965 21.236 -12.233 1.00 0.00 C ATOM 43 CD2 TYR A 3 28.364 21.142 -10.458 1.00 0.00 C ATOM 44 CE1 TYR A 3 30.983 21.333 -11.312 1.00 0.00 C ATOM 45 CE2 TYR A 3 29.389 21.230 -9.540 1.00 0.00 C ATOM 46 CZ TYR A 3 30.698 21.330 -9.962 1.00 0.00 C ATOM 47 OH TYR A 3 31.712 21.424 -9.045 1.00 0.00 O ATOM 0 H TYR A 3 26.971 18.916 -11.375 1.00 0.00 H new ATOM 0 HA TYR A 3 26.586 19.562 -14.240 1.00 0.00 H new ATOM 0 HB2 TYR A 3 27.728 21.567 -13.712 1.00 0.00 H new ATOM 0 HB3 TYR A 3 26.584 21.287 -12.414 1.00 0.00 H new ATOM 0 HD1 TYR A 3 30.195 21.238 -13.288 1.00 0.00 H new ATOM 0 HD2 TYR A 3 27.341 21.078 -10.118 1.00 0.00 H new ATOM 0 HE1 TYR A 3 32.007 21.412 -11.647 1.00 0.00 H new ATOM 0 HE2 TYR A 3 29.165 21.221 -8.483 1.00 0.00 H new ATOM 0 HH TYR A 3 31.337 21.408 -8.140 1.00 0.00 H new ATOM 57 N GLU A 4 28.838 19.031 -15.261 1.00 0.00 N ATOM 58 CA GLU A 4 30.116 18.650 -15.921 1.00 0.00 C ATOM 59 C GLU A 4 30.555 19.964 -16.630 1.00 0.00 C ATOM 60 O GLU A 4 29.892 20.365 -17.597 1.00 0.00 O ATOM 61 CB GLU A 4 29.853 17.433 -16.858 1.00 0.00 C ATOM 62 CG GLU A 4 31.055 16.838 -17.624 1.00 0.00 C ATOM 63 CD GLU A 4 30.642 15.741 -18.603 1.00 0.00 C ATOM 64 OE1 GLU A 4 30.706 15.872 -19.824 1.00 0.00 O ATOM 65 OE2 GLU A 4 30.196 14.612 -17.965 1.00 0.00 O ATOM 0 H GLU A 4 28.195 19.515 -15.887 1.00 0.00 H new ATOM 0 HA GLU A 4 30.915 18.308 -15.264 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.412 16.637 -16.257 1.00 0.00 H new ATOM 0 HB3 GLU A 4 29.104 17.731 -17.591 1.00 0.00 H new ATOM 0 HG2 GLU A 4 31.564 17.633 -18.169 1.00 0.00 H new ATOM 0 HG3 GLU A 4 31.771 16.432 -16.910 1.00 0.00 H new ATOM 73 N TYR A 5 31.657 20.603 -16.159 1.00 0.00 N ATOM 74 CA TYR A 5 32.259 21.781 -16.855 1.00 0.00 C ATOM 75 C TYR A 5 33.745 21.543 -17.197 1.00 0.00 C ATOM 76 O TYR A 5 34.562 21.430 -16.280 1.00 0.00 O ATOM 77 CB TYR A 5 32.026 23.118 -16.128 1.00 0.00 C ATOM 78 CG TYR A 5 32.677 23.477 -14.772 1.00 0.00 C ATOM 79 CD1 TYR A 5 34.010 23.878 -14.724 1.00 0.00 C ATOM 80 CD2 TYR A 5 31.902 23.606 -13.624 1.00 0.00 C ATOM 81 CE1 TYR A 5 34.557 24.353 -13.548 1.00 0.00 C ATOM 82 CE2 TYR A 5 32.454 24.090 -12.455 1.00 0.00 C ATOM 83 CZ TYR A 5 33.782 24.456 -12.414 1.00 0.00 C ATOM 84 OH TYR A 5 34.325 24.941 -11.253 1.00 0.00 O ATOM 0 H TYR A 5 32.147 20.329 -15.307 1.00 0.00 H new ATOM 0 HA TYR A 5 31.721 21.878 -17.798 1.00 0.00 H new ATOM 0 HB2 TYR A 5 32.319 23.902 -16.826 1.00 0.00 H new ATOM 0 HB3 TYR A 5 30.949 23.205 -15.984 1.00 0.00 H new ATOM 0 HD1 TYR A 5 34.620 23.817 -15.613 1.00 0.00 H new ATOM 0 HD2 TYR A 5 30.859 23.325 -13.648 1.00 0.00 H new ATOM 0 HE1 TYR A 5 35.596 24.645 -13.518 1.00 0.00 H new ATOM 0 HE2 TYR A 5 31.843 24.182 -11.569 1.00 0.00 H new ATOM 0 HH TYR A 5 33.642 24.948 -10.550 1.00 0.00 H new ATOM 94 N THR A 6 34.072 21.502 -18.508 1.00 0.00 N ATOM 95 CA THR A 6 35.419 21.147 -19.015 1.00 0.00 C ATOM 96 C THR A 6 36.152 22.489 -19.277 1.00 0.00 C ATOM 97 O THR A 6 35.806 23.202 -20.228 1.00 0.00 O ATOM 98 CB THR A 6 35.267 20.225 -20.269 1.00 0.00 C ATOM 99 OG1 THR A 6 34.257 19.238 -20.074 1.00 0.00 O ATOM 100 CG2 THR A 6 36.527 19.440 -20.663 1.00 0.00 C ATOM 0 H THR A 6 33.405 21.715 -19.250 1.00 0.00 H new ATOM 0 HA THR A 6 36.017 20.570 -18.310 1.00 0.00 H new ATOM 0 HB THR A 6 35.025 20.936 -21.059 1.00 0.00 H new ATOM 0 HG1 THR A 6 34.186 18.680 -20.876 1.00 0.00 H new ATOM 0 HG21 THR A 6 36.317 18.832 -21.543 1.00 0.00 H new ATOM 0 HG22 THR A 6 37.334 20.137 -20.888 1.00 0.00 H new ATOM 0 HG23 THR A 6 36.825 18.793 -19.838 1.00 0.00 H new ATOM 108 N VAL A 7 37.141 22.801 -18.412 1.00 0.00 N ATOM 109 CA VAL A 7 37.942 24.069 -18.498 1.00 0.00 C ATOM 110 C VAL A 7 39.449 23.589 -18.582 1.00 0.00 C ATOM 111 O VAL A 7 39.841 22.995 -17.568 1.00 0.00 O ATOM 112 CB VAL A 7 37.566 25.125 -17.376 1.00 0.00 C ATOM 113 CG1 VAL A 7 38.495 26.376 -17.284 1.00 0.00 C ATOM 114 CG2 VAL A 7 36.096 25.649 -17.457 1.00 0.00 C ATOM 0 H VAL A 7 37.415 22.196 -17.637 1.00 0.00 H new ATOM 0 HA VAL A 7 37.717 24.666 -19.381 1.00 0.00 H new ATOM 0 HB VAL A 7 37.705 24.522 -16.479 1.00 0.00 H new ATOM 0 HG11 VAL A 7 38.146 27.030 -16.485 1.00 0.00 H new ATOM 0 HG12 VAL A 7 39.515 26.057 -17.072 1.00 0.00 H new ATOM 0 HG13 VAL A 7 38.473 26.916 -18.231 1.00 0.00 H new ATOM 0 HG21 VAL A 7 35.921 26.366 -16.655 1.00 0.00 H new ATOM 0 HG22 VAL A 7 35.935 26.134 -18.420 1.00 0.00 H new ATOM 0 HG23 VAL A 7 35.405 24.812 -17.353 1.00 0.00 H new HETATM 124 N DPR A 8 40.320 23.759 -19.664 1.00 0.00 N HETATM 125 CA DPR A 8 41.660 23.113 -19.725 1.00 0.00 C HETATM 126 CB DPR A 8 42.402 23.915 -20.807 1.00 0.00 C HETATM 127 CG DPR A 8 41.321 24.364 -21.776 1.00 0.00 C HETATM 128 CD DPR A 8 40.116 24.615 -20.870 1.00 0.00 C HETATM 129 C DPR A 8 41.549 21.574 -19.965 1.00 0.00 C HETATM 130 O DPR A 8 40.519 21.075 -20.441 1.00 0.00 O HETATM 0 HG3 DPR A 8 41.613 25.265 -22.315 1.00 0.00 H new HETATM 0 HG2 DPR A 8 41.109 23.600 -22.524 1.00 0.00 H new HETATM 0 HD3 DPR A 8 39.186 24.358 -21.378 1.00 0.00 H new HETATM 0 HD2 DPR A 8 40.048 25.667 -20.594 1.00 0.00 H new HETATM 0 HB3 DPR A 8 42.925 24.769 -20.376 1.00 0.00 H new HETATM 0 HB2 DPR A 8 43.151 23.302 -21.308 1.00 0.00 H new HETATM 0 HA DPR A 8 42.219 23.147 -18.790 1.00 0.00 H new ATOM 138 N SER A 9 42.607 20.862 -19.552 1.00 0.00 N ATOM 139 CA SER A 9 42.567 19.381 -19.397 1.00 0.00 C ATOM 140 C SER A 9 42.022 18.969 -17.977 1.00 0.00 C ATOM 141 O SER A 9 42.639 18.153 -17.276 1.00 0.00 O ATOM 142 CB SER A 9 43.975 18.858 -19.743 1.00 0.00 C ATOM 143 OG SER A 9 43.985 17.441 -19.652 1.00 0.00 O ATOM 0 H SER A 9 43.508 21.279 -19.316 1.00 0.00 H new ATOM 0 HA SER A 9 41.858 18.912 -20.080 1.00 0.00 H new ATOM 0 HB2 SER A 9 44.255 19.171 -20.749 1.00 0.00 H new ATOM 0 HB3 SER A 9 44.711 19.283 -19.061 1.00 0.00 H new ATOM 0 HG SER A 9 43.512 17.162 -18.840 1.00 0.00 H new ATOM 149 N TYR A 10 40.844 19.527 -17.555 1.00 0.00 N ATOM 150 CA TYR A 10 40.234 19.277 -16.227 1.00 0.00 C ATOM 151 C TYR A 10 38.714 19.391 -16.496 1.00 0.00 C ATOM 152 O TYR A 10 38.167 20.491 -16.639 1.00 0.00 O ATOM 153 CB TYR A 10 40.739 20.254 -15.102 1.00 0.00 C ATOM 154 CG TYR A 10 41.548 19.575 -13.976 1.00 0.00 C ATOM 155 CD1 TYR A 10 42.928 19.442 -14.077 1.00 0.00 C ATOM 156 CD2 TYR A 10 40.902 19.059 -12.856 1.00 0.00 C ATOM 157 CE1 TYR A 10 43.641 18.807 -13.081 1.00 0.00 C ATOM 158 CE2 TYR A 10 41.621 18.426 -11.864 1.00 0.00 C ATOM 159 CZ TYR A 10 42.991 18.299 -11.975 1.00 0.00 C ATOM 160 OH TYR A 10 43.703 17.666 -10.991 1.00 0.00 O ATOM 0 H TYR A 10 40.297 20.163 -18.135 1.00 0.00 H new ATOM 0 HA TYR A 10 40.516 18.303 -15.827 1.00 0.00 H new ATOM 0 HB2 TYR A 10 41.357 21.026 -15.560 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.877 20.755 -14.661 1.00 0.00 H new ATOM 0 HD1 TYR A 10 43.444 19.838 -14.939 1.00 0.00 H new ATOM 0 HD2 TYR A 10 39.830 19.155 -12.763 1.00 0.00 H new ATOM 0 HE1 TYR A 10 44.713 18.707 -13.167 1.00 0.00 H new ATOM 0 HE2 TYR A 10 41.111 18.029 -10.999 1.00 0.00 H new ATOM 0 HH TYR A 10 43.092 17.370 -10.284 1.00 0.00 H new ATOM 170 N THR A 11 38.071 18.210 -16.533 1.00 0.00 N ATOM 171 CA THR A 11 36.597 18.043 -16.643 1.00 0.00 C ATOM 172 C THR A 11 36.070 18.085 -15.178 1.00 0.00 C ATOM 173 O THR A 11 36.251 17.099 -14.452 1.00 0.00 O ATOM 174 CB THR A 11 36.291 16.731 -17.438 1.00 0.00 C ATOM 175 OG1 THR A 11 37.069 16.668 -18.631 1.00 0.00 O ATOM 176 CG2 THR A 11 34.832 16.544 -17.890 1.00 0.00 C ATOM 0 H THR A 11 38.567 17.320 -16.487 1.00 0.00 H new ATOM 0 HA THR A 11 36.087 18.823 -17.208 1.00 0.00 H new ATOM 0 HB THR A 11 36.531 15.950 -16.716 1.00 0.00 H new ATOM 0 HG1 THR A 11 36.864 15.839 -19.112 1.00 0.00 H new ATOM 0 HG21 THR A 11 34.736 15.602 -18.431 1.00 0.00 H new ATOM 0 HG22 THR A 11 34.180 16.529 -17.017 1.00 0.00 H new ATOM 0 HG23 THR A 11 34.545 17.368 -18.543 1.00 0.00 H new ATOM 184 N PHE A 12 35.507 19.246 -14.740 1.00 0.00 N ATOM 185 CA PHE A 12 35.169 19.474 -13.303 1.00 0.00 C ATOM 186 C PHE A 12 33.734 18.924 -13.054 1.00 0.00 C ATOM 187 O PHE A 12 32.729 19.618 -13.267 1.00 0.00 O ATOM 188 CB PHE A 12 35.296 20.965 -12.909 1.00 0.00 C ATOM 189 CG PHE A 12 36.714 21.574 -12.886 1.00 0.00 C ATOM 190 CD1 PHE A 12 37.523 21.444 -11.762 1.00 0.00 C ATOM 191 CD2 PHE A 12 37.175 22.324 -13.963 1.00 0.00 C ATOM 192 CE1 PHE A 12 38.757 22.060 -11.713 1.00 0.00 C ATOM 193 CE2 PHE A 12 38.404 22.950 -13.901 1.00 0.00 C ATOM 194 CZ PHE A 12 39.197 22.815 -12.780 1.00 0.00 C ATOM 0 H PHE A 12 35.280 20.030 -15.352 1.00 0.00 H new ATOM 0 HA PHE A 12 35.880 18.944 -12.669 1.00 0.00 H new ATOM 0 HB2 PHE A 12 34.689 21.549 -13.601 1.00 0.00 H new ATOM 0 HB3 PHE A 12 34.859 21.090 -11.918 1.00 0.00 H new ATOM 0 HD1 PHE A 12 37.183 20.857 -10.922 1.00 0.00 H new ATOM 0 HD2 PHE A 12 36.569 22.417 -14.852 1.00 0.00 H new ATOM 0 HE1 PHE A 12 39.379 21.951 -10.837 1.00 0.00 H new ATOM 0 HE2 PHE A 12 38.746 23.548 -14.733 1.00 0.00 H new ATOM 0 HZ PHE A 12 40.161 23.300 -12.738 1.00 0.00 H new ATOM 204 N ARG A 13 33.675 17.638 -12.655 1.00 0.00 N ATOM 205 CA ARG A 13 32.397 16.913 -12.404 1.00 0.00 C ATOM 206 C ARG A 13 32.197 16.892 -10.865 1.00 0.00 C ATOM 207 O ARG A 13 33.111 16.500 -10.126 1.00 0.00 O ATOM 208 CB ARG A 13 32.416 15.444 -12.918 1.00 0.00 C ATOM 209 CG ARG A 13 32.398 15.250 -14.450 1.00 0.00 C ATOM 210 CD ARG A 13 32.400 13.786 -14.911 1.00 0.00 C ATOM 211 NE ARG A 13 32.473 13.707 -16.391 1.00 0.00 N ATOM 212 CZ ARG A 13 32.776 12.605 -17.125 1.00 0.00 C ATOM 213 NH1 ARG A 13 33.066 11.387 -16.641 1.00 0.00 N ATOM 214 NH2 ARG A 13 32.788 12.745 -18.437 1.00 0.00 N ATOM 0 H ARG A 13 34.505 17.067 -12.496 1.00 0.00 H new ATOM 0 HA ARG A 13 31.595 17.423 -12.938 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.307 14.956 -12.523 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.555 14.924 -12.498 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.514 15.743 -14.855 1.00 0.00 H new ATOM 0 HG3 ARG A 13 33.266 15.752 -14.876 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.248 13.261 -14.471 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.498 13.286 -14.558 1.00 0.00 H new ATOM 0 HE ARG A 13 32.276 14.564 -16.908 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.071 11.227 -15.634 1.00 0.00 H new ATOM 0 HH12 ARG A 13 33.281 10.622 -17.281 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.576 13.651 -18.855 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.010 11.947 -19.033 1.00 0.00 H new ATOM 228 N GLY A 14 30.988 17.277 -10.427 1.00 0.00 N ATOM 229 CA GLY A 14 30.627 17.314 -8.992 1.00 0.00 C ATOM 230 C GLY A 14 29.145 17.747 -8.705 1.00 0.00 C ATOM 231 O GLY A 14 28.597 18.370 -9.622 1.00 0.00 O ATOM 0 H GLY A 14 30.235 17.570 -11.049 1.00 0.00 H new ATOM 0 HA2 GLY A 14 30.793 16.326 -8.563 1.00 0.00 H new ATOM 0 HA3 GLY A 14 31.299 18.002 -8.479 1.00 0.00 H new ATOM 235 N PRO A 15 28.436 17.523 -7.531 1.00 0.00 N ATOM 236 CA PRO A 15 27.043 18.014 -7.343 1.00 0.00 C ATOM 237 C PRO A 15 26.969 19.502 -6.877 1.00 0.00 C ATOM 238 O PRO A 15 27.868 19.978 -6.173 1.00 0.00 O ATOM 239 CB PRO A 15 26.470 17.000 -6.339 1.00 0.00 C ATOM 240 CG PRO A 15 27.642 16.549 -5.470 1.00 0.00 C ATOM 241 CD PRO A 15 28.837 16.616 -6.416 1.00 0.00 C ATOM 0 HA PRO A 15 26.466 18.054 -8.267 1.00 0.00 H new ATOM 0 HB2 PRO A 15 25.687 17.454 -5.731 1.00 0.00 H new ATOM 0 HB3 PRO A 15 26.020 16.152 -6.856 1.00 0.00 H new ATOM 0 HG2 PRO A 15 27.776 17.202 -4.608 1.00 0.00 H new ATOM 0 HG3 PRO A 15 27.491 15.540 -5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 15 29.719 16.998 -5.902 1.00 0.00 H new ATOM 0 HD3 PRO A 15 29.091 15.625 -6.793 1.00 0.00 H new ATOM 249 N GLY A 16 25.870 20.182 -7.270 1.00 0.00 N ATOM 250 CA GLY A 16 25.569 21.578 -6.865 1.00 0.00 C ATOM 251 C GLY A 16 26.293 22.583 -7.774 1.00 0.00 C ATOM 252 O GLY A 16 27.499 22.762 -7.589 1.00 0.00 O ATOM 0 H GLY A 16 25.160 19.778 -7.881 1.00 0.00 H new ATOM 0 HA2 GLY A 16 24.494 21.750 -6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 16 25.873 21.734 -5.830 1.00 0.00 H new ATOM 256 N CYS A 17 25.558 23.211 -8.717 1.00 0.00 N ATOM 257 CA CYS A 17 26.142 24.021 -9.821 1.00 0.00 C ATOM 258 C CYS A 17 26.663 25.428 -9.305 1.00 0.00 C ATOM 259 O CYS A 17 25.770 26.219 -8.972 1.00 0.00 O ATOM 260 CB CYS A 17 25.119 24.134 -10.969 1.00 0.00 C ATOM 261 SG CYS A 17 24.443 22.517 -11.436 1.00 0.00 S ATOM 0 H CYS A 17 24.539 23.174 -8.739 1.00 0.00 H new ATOM 0 HA CYS A 17 27.025 23.516 -10.212 1.00 0.00 H new ATOM 0 HB2 CYS A 17 24.306 24.794 -10.667 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.595 24.592 -11.836 1.00 0.00 H new ATOM 266 N PRO A 18 27.996 25.809 -9.164 1.00 0.00 N ATOM 267 CA PRO A 18 28.412 27.064 -8.468 1.00 0.00 C ATOM 268 C PRO A 18 28.721 28.291 -9.400 1.00 0.00 C ATOM 269 O PRO A 18 28.026 29.306 -9.284 1.00 0.00 O ATOM 270 CB PRO A 18 29.523 26.529 -7.538 1.00 0.00 C ATOM 271 CG PRO A 18 30.235 25.433 -8.335 1.00 0.00 C ATOM 272 CD PRO A 18 29.190 24.929 -9.332 1.00 0.00 C ATOM 0 HA PRO A 18 27.625 27.565 -7.904 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.216 27.323 -7.258 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.103 26.132 -6.614 1.00 0.00 H new ATOM 0 HG2 PRO A 18 31.113 25.825 -8.848 1.00 0.00 H new ATOM 0 HG3 PRO A 18 30.578 24.630 -7.683 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.570 24.979 -10.352 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.936 23.887 -9.137 1.00 0.00 H new ATOM 280 N THR A 19 29.735 28.174 -10.287 1.00 0.00 N ATOM 281 CA THR A 19 30.241 29.259 -11.164 1.00 0.00 C ATOM 282 C THR A 19 29.582 29.097 -12.566 1.00 0.00 C ATOM 283 O THR A 19 29.371 27.973 -13.044 1.00 0.00 O ATOM 284 CB THR A 19 31.799 29.197 -11.271 1.00 0.00 C ATOM 285 OG1 THR A 19 32.232 27.883 -11.607 1.00 0.00 O ATOM 286 CG2 THR A 19 32.610 29.696 -10.059 1.00 0.00 C ATOM 0 H THR A 19 30.240 27.297 -10.418 1.00 0.00 H new ATOM 0 HA THR A 19 29.982 30.231 -10.744 1.00 0.00 H new ATOM 0 HB THR A 19 32.012 29.914 -12.064 1.00 0.00 H new ATOM 0 HG1 THR A 19 33.210 27.867 -11.671 1.00 0.00 H new ATOM 0 HG21 THR A 19 33.675 29.597 -10.268 1.00 0.00 H new ATOM 0 HG22 THR A 19 32.374 30.743 -9.869 1.00 0.00 H new ATOM 0 HG23 THR A 19 32.356 29.102 -9.181 1.00 0.00 H new ATOM 294 N VAL A 20 29.292 30.245 -13.216 1.00 0.00 N ATOM 295 CA VAL A 20 28.798 30.299 -14.640 1.00 0.00 C ATOM 296 C VAL A 20 29.538 31.548 -15.277 1.00 0.00 C ATOM 297 O VAL A 20 28.961 32.595 -15.597 1.00 0.00 O ATOM 298 CB VAL A 20 27.234 30.333 -14.763 1.00 0.00 C ATOM 299 CG1 VAL A 20 26.668 30.383 -16.217 1.00 0.00 C ATOM 300 CG2 VAL A 20 26.423 29.252 -13.980 1.00 0.00 C ATOM 0 H VAL A 20 29.388 31.165 -12.785 1.00 0.00 H new ATOM 0 HA VAL A 20 29.037 29.387 -15.187 1.00 0.00 H new ATOM 0 HB VAL A 20 27.073 31.291 -14.269 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.579 30.403 -16.183 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.032 31.280 -16.719 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.997 29.501 -16.766 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.357 29.397 -14.158 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.716 28.259 -14.321 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.629 29.344 -12.914 1.00 0.00 H new ATOM 310 N LYS A 21 30.816 31.288 -15.509 1.00 0.00 N ATOM 311 CA LYS A 21 31.820 32.240 -16.070 1.00 0.00 C ATOM 312 C LYS A 21 31.610 32.519 -17.613 1.00 0.00 C ATOM 313 O LYS A 21 30.975 31.654 -18.233 1.00 0.00 O ATOM 314 CB LYS A 21 33.279 31.775 -15.764 1.00 0.00 C ATOM 315 CG LYS A 21 33.813 31.860 -14.300 1.00 0.00 C ATOM 316 CD LYS A 21 34.200 33.248 -13.709 1.00 0.00 C ATOM 317 CE LYS A 21 35.558 33.870 -14.116 1.00 0.00 C ATOM 318 NZ LYS A 21 36.717 33.257 -13.435 1.00 0.00 N ATOM 0 H LYS A 21 31.220 30.373 -15.310 1.00 0.00 H new ATOM 0 HA LYS A 21 31.658 33.192 -15.564 1.00 0.00 H new ATOM 0 HB2 LYS A 21 33.367 30.737 -16.086 1.00 0.00 H new ATOM 0 HB3 LYS A 21 33.949 32.362 -16.392 1.00 0.00 H new ATOM 0 HG2 LYS A 21 33.054 31.427 -13.649 1.00 0.00 H new ATOM 0 HG3 LYS A 21 34.692 31.219 -14.234 1.00 0.00 H new ATOM 0 HD2 LYS A 21 33.416 33.955 -13.982 1.00 0.00 H new ATOM 0 HD3 LYS A 21 34.187 33.161 -12.623 1.00 0.00 H new ATOM 0 HE2 LYS A 21 35.686 33.770 -15.194 1.00 0.00 H new ATOM 0 HE3 LYS A 21 35.540 34.937 -13.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 37.592 33.720 -13.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 36.618 33.375 -12.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 36.759 32.244 -13.665 1.00 0.00 H new ATOM 332 N PRO A 22 32.084 33.635 -18.296 1.00 0.00 N ATOM 333 CA PRO A 22 31.632 33.994 -19.669 1.00 0.00 C ATOM 334 C PRO A 22 32.258 33.083 -20.764 1.00 0.00 C ATOM 335 O PRO A 22 33.358 33.340 -21.269 1.00 0.00 O ATOM 336 CB PRO A 22 31.928 35.504 -19.784 1.00 0.00 C ATOM 337 CG PRO A 22 32.144 35.950 -18.337 1.00 0.00 C ATOM 338 CD PRO A 22 32.852 34.767 -17.714 1.00 0.00 C ATOM 0 HA PRO A 22 30.570 33.814 -19.839 1.00 0.00 H new ATOM 0 HB2 PRO A 22 32.810 35.692 -20.396 1.00 0.00 H new ATOM 0 HB3 PRO A 22 31.099 36.039 -20.247 1.00 0.00 H new ATOM 0 HG2 PRO A 22 32.747 36.856 -18.280 1.00 0.00 H new ATOM 0 HG3 PRO A 22 31.200 36.164 -17.836 1.00 0.00 H new ATOM 0 HD2 PRO A 22 33.908 34.730 -17.983 1.00 0.00 H new ATOM 0 HD3 PRO A 22 32.801 34.783 -16.625 1.00 0.00 H new HETATM 346 N DAL A 23 31.518 31.997 -21.071 1.00 0.00 N HETATM 347 CA DAL A 23 31.893 30.971 -22.090 1.00 0.00 C HETATM 348 CB DAL A 23 30.953 31.148 -23.292 1.00 0.00 C HETATM 349 C DAL A 23 31.872 29.474 -21.666 1.00 0.00 C HETATM 350 O DAL A 23 32.525 28.692 -22.366 1.00 0.00 O HETATM 0 HB3 DAL A 23 29.921 31.006 -22.971 1.00 0.00 H new HETATM 0 HB2 DAL A 23 31.071 32.151 -23.701 1.00 0.00 H new HETATM 0 HB1 DAL A 23 31.199 30.413 -24.058 1.00 0.00 H new HETATM 0 HA DAL A 23 32.946 31.163 -22.297 1.00 0.00 H new ATOM 356 N ILE A 24 31.134 29.059 -20.606 1.00 0.00 N ATOM 357 CA ILE A 24 30.919 27.635 -20.228 1.00 0.00 C ATOM 358 C ILE A 24 29.482 27.308 -20.786 1.00 0.00 C ATOM 359 O ILE A 24 28.530 28.096 -20.686 1.00 0.00 O ATOM 360 CB ILE A 24 31.055 27.297 -18.679 1.00 0.00 C ATOM 361 CG1 ILE A 24 32.235 27.959 -17.864 1.00 0.00 C ATOM 362 CG2 ILE A 24 31.056 25.740 -18.430 1.00 0.00 C ATOM 363 CD1 ILE A 24 31.987 28.074 -16.347 1.00 0.00 C ATOM 0 H ILE A 24 30.664 29.712 -19.979 1.00 0.00 H new ATOM 0 HA ILE A 24 31.709 27.014 -20.651 1.00 0.00 H new ATOM 0 HB ILE A 24 30.163 27.776 -18.276 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.142 27.377 -18.027 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.420 28.956 -18.264 1.00 0.00 H new ATOM 0 HG21 ILE A 24 31.150 25.542 -17.362 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.123 25.312 -18.797 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.895 25.288 -18.958 1.00 0.00 H new ATOM 0 HD11 ILE A 24 32.850 28.540 -15.872 1.00 0.00 H new ATOM 0 HD12 ILE A 24 31.101 28.683 -16.168 1.00 0.00 H new ATOM 0 HD13 ILE A 24 31.834 27.080 -15.927 1.00 0.00 H new ATOM 375 N SER A 25 29.390 26.068 -21.275 1.00 0.00 N ATOM 376 CA SER A 25 28.125 25.383 -21.583 1.00 0.00 C ATOM 377 C SER A 25 28.026 24.263 -20.503 1.00 0.00 C ATOM 378 O SER A 25 28.568 23.166 -20.695 1.00 0.00 O ATOM 379 CB SER A 25 28.266 24.918 -23.042 1.00 0.00 C ATOM 380 OG SER A 25 27.090 24.235 -23.448 1.00 0.00 O ATOM 0 H SER A 25 30.211 25.496 -21.473 1.00 0.00 H new ATOM 0 HA SER A 25 27.202 25.960 -21.534 1.00 0.00 H new ATOM 0 HB2 SER A 25 28.441 25.776 -23.691 1.00 0.00 H new ATOM 0 HB3 SER A 25 29.131 24.262 -23.142 1.00 0.00 H new ATOM 0 HG SER A 25 27.186 23.943 -24.379 1.00 0.00 H new ATOM 386 N LEU A 26 27.376 24.562 -19.338 1.00 0.00 N ATOM 387 CA LEU A 26 27.265 23.611 -18.180 1.00 0.00 C ATOM 388 C LEU A 26 26.247 22.462 -18.502 1.00 0.00 C ATOM 389 O LEU A 26 25.305 22.659 -19.282 1.00 0.00 O ATOM 390 CB LEU A 26 26.913 24.339 -16.823 1.00 0.00 C ATOM 391 CG LEU A 26 28.033 25.171 -16.086 1.00 0.00 C ATOM 392 CD1 LEU A 26 28.157 26.621 -16.626 1.00 0.00 C ATOM 393 CD2 LEU A 26 27.886 25.219 -14.546 1.00 0.00 C ATOM 0 H LEU A 26 26.918 25.458 -19.173 1.00 0.00 H new ATOM 0 HA LEU A 26 28.249 23.165 -18.036 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.078 25.012 -17.018 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.555 23.581 -16.127 1.00 0.00 H new ATOM 0 HG LEU A 26 28.946 24.620 -16.313 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.942 27.146 -16.082 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.406 26.594 -17.687 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.210 27.143 -16.489 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.697 25.811 -14.121 1.00 0.00 H new ATOM 0 HD22 LEU A 26 26.930 25.674 -14.286 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.927 24.206 -14.145 1.00 0.00 H new ATOM 405 N ARG A 27 26.489 21.273 -17.909 1.00 0.00 N ATOM 406 CA ARG A 27 25.514 20.130 -17.933 1.00 0.00 C ATOM 407 C ARG A 27 24.930 19.890 -16.496 1.00 0.00 C ATOM 408 O ARG A 27 24.904 18.770 -15.965 1.00 0.00 O ATOM 409 CB ARG A 27 26.154 18.868 -18.597 1.00 0.00 C ATOM 410 CG ARG A 27 26.288 18.884 -20.142 1.00 0.00 C ATOM 411 CD ARG A 27 26.935 17.623 -20.728 1.00 0.00 C ATOM 412 NE ARG A 27 27.019 17.733 -22.207 1.00 0.00 N ATOM 413 CZ ARG A 27 27.426 16.762 -23.065 1.00 0.00 C ATOM 414 NH1 ARG A 27 27.827 15.527 -22.729 1.00 0.00 N ATOM 415 NH2 ARG A 27 27.428 17.062 -24.350 1.00 0.00 N ATOM 0 H ARG A 27 27.350 21.067 -17.403 1.00 0.00 H new ATOM 0 HA ARG A 27 24.660 20.378 -18.563 1.00 0.00 H new ATOM 0 HB2 ARG A 27 27.147 18.727 -18.171 1.00 0.00 H new ATOM 0 HB3 ARG A 27 25.560 17.998 -18.316 1.00 0.00 H new ATOM 0 HG2 ARG A 27 25.298 19.008 -20.580 1.00 0.00 H new ATOM 0 HG3 ARG A 27 26.878 19.752 -20.436 1.00 0.00 H new ATOM 0 HD2 ARG A 27 27.932 17.488 -20.308 1.00 0.00 H new ATOM 0 HD3 ARG A 27 26.352 16.744 -20.453 1.00 0.00 H new ATOM 0 HE ARG A 27 26.744 18.625 -22.618 1.00 0.00 H new ATOM 0 HH11 ARG A 27 27.845 15.246 -21.749 1.00 0.00 H new ATOM 0 HH12 ARG A 27 28.114 14.869 -23.454 1.00 0.00 H new ATOM 0 HH21 ARG A 27 27.133 17.988 -24.658 1.00 0.00 H new ATOM 0 HH22 ARG A 27 27.725 16.367 -25.035 1.00 0.00 H new ATOM 429 N CYS A 28 24.333 20.974 -15.951 1.00 0.00 N ATOM 430 CA CYS A 28 23.757 21.045 -14.587 1.00 0.00 C ATOM 431 C CYS A 28 22.619 20.025 -14.241 1.00 0.00 C ATOM 432 O CYS A 28 22.737 19.400 -13.182 1.00 0.00 O ATOM 433 CB CYS A 28 23.371 22.518 -14.311 1.00 0.00 C ATOM 434 SG CYS A 28 22.847 22.737 -12.605 1.00 0.00 S ATOM 0 H CYS A 28 24.235 21.851 -16.463 1.00 0.00 H new ATOM 0 HA CYS A 28 24.533 20.711 -13.898 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.222 23.166 -14.520 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.568 22.820 -14.984 1.00 0.00 H new ATOM 439 N GLU A 29 21.570 19.856 -15.091 1.00 0.00 N ATOM 440 CA GLU A 29 20.445 18.909 -14.845 1.00 0.00 C ATOM 441 C GLU A 29 20.766 17.623 -15.621 1.00 0.00 C ATOM 442 O GLU A 29 20.917 17.666 -16.864 1.00 0.00 O ATOM 443 CB GLU A 29 19.066 19.491 -15.271 1.00 0.00 C ATOM 444 CG GLU A 29 18.450 20.556 -14.338 1.00 0.00 C ATOM 445 CD GLU A 29 17.121 21.076 -14.871 1.00 0.00 C ATOM 446 OE1 GLU A 29 17.031 21.938 -15.743 1.00 0.00 O ATOM 447 OE2 GLU A 29 16.054 20.470 -14.263 1.00 0.00 O ATOM 448 OXT GLU A 29 20.867 16.556 -14.977 1.00 0.00 O ATOM 0 H GLU A 29 21.480 20.372 -15.966 1.00 0.00 H new ATOM 0 HA GLU A 29 20.357 18.714 -13.776 1.00 0.00 H new ATOM 0 HB2 GLU A 29 19.172 19.928 -16.264 1.00 0.00 H new ATOM 0 HB3 GLU A 29 18.360 18.665 -15.360 1.00 0.00 H new ATOM 0 HG2 GLU A 29 18.301 20.128 -13.347 1.00 0.00 H new ATOM 0 HG3 GLU A 29 19.146 21.387 -14.225 1.00 0.00 H new TER 456 GLU A 29