USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 174 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 538 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 542 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 SER OG : rot -120:sc= 0 USER MOD Single : A 545 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 532 0.785 -0.783 -0.844 1.00 0.00 N1+ ATOM 2 CA LEU A 532 1.382 -0.312 -2.177 1.00 0.00 C ATOM 3 C LEU A 532 0.532 -0.719 -3.396 1.00 0.00 C ATOM 4 O LEU A 532 -0.543 -1.270 -3.245 1.00 0.00 O ATOM 5 CB LEU A 532 2.837 -0.878 -2.254 1.00 0.00 C ATOM 6 CG LEU A 532 3.885 0.160 -2.743 1.00 0.00 C ATOM 7 CD1 LEU A 532 4.236 1.152 -1.611 1.00 0.00 C ATOM 8 CD2 LEU A 532 5.160 -0.550 -3.210 1.00 0.00 C ATOM 0 HA LEU A 532 1.393 0.777 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 532 3.129 -1.240 -1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 532 2.848 -1.737 -2.925 1.00 0.00 H new ATOM 0 HG LEU A 532 3.452 0.711 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 532 4.971 1.871 -1.972 1.00 0.00 H new ATOM 0 HD12 LEU A 532 3.335 1.680 -1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 532 4.649 0.605 -0.763 1.00 0.00 H new ATOM 0 HD21 LEU A 532 5.885 0.190 -3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 532 5.583 -1.119 -2.383 1.00 0.00 H new ATOM 0 HD23 LEU A 532 4.920 -1.226 -4.031 1.00 0.00 H new ATOM 22 N VAL A 533 1.021 -0.490 -4.620 1.00 0.00 N ATOM 23 CA VAL A 533 0.447 -1.073 -5.854 1.00 0.00 C ATOM 24 C VAL A 533 0.730 -2.570 -5.885 1.00 0.00 C ATOM 25 O VAL A 533 1.745 -3.062 -5.433 1.00 0.00 O ATOM 26 CB VAL A 533 0.984 -0.392 -7.145 1.00 0.00 C ATOM 27 CG1 VAL A 533 0.354 -1.010 -8.419 1.00 0.00 C ATOM 28 CG2 VAL A 533 0.683 1.126 -7.128 1.00 0.00 C ATOM 0 H VAL A 533 1.830 0.107 -4.791 1.00 0.00 H new ATOM 0 HA VAL A 533 -0.628 -0.897 -5.834 1.00 0.00 H new ATOM 0 HB VAL A 533 2.061 -0.556 -7.167 1.00 0.00 H new ATOM 0 HG11 VAL A 533 0.753 -0.509 -9.301 1.00 0.00 H new ATOM 0 HG12 VAL A 533 0.594 -2.072 -8.465 1.00 0.00 H new ATOM 0 HG13 VAL A 533 -0.728 -0.883 -8.388 1.00 0.00 H new ATOM 0 HG21 VAL A 533 1.067 1.583 -8.040 1.00 0.00 H new ATOM 0 HG22 VAL A 533 -0.394 1.283 -7.069 1.00 0.00 H new ATOM 0 HG23 VAL A 533 1.164 1.583 -6.263 1.00 0.00 H new ATOM 38 N ARG A 534 -0.241 -3.314 -6.426 1.00 0.00 N ATOM 39 CA ARG A 534 -0.329 -4.779 -6.311 1.00 0.00 C ATOM 40 C ARG A 534 0.608 -5.469 -7.288 1.00 0.00 C ATOM 41 O ARG A 534 1.446 -6.260 -6.894 1.00 0.00 O ATOM 42 CB ARG A 534 -1.794 -5.232 -6.541 1.00 0.00 C ATOM 43 CG ARG A 534 -2.738 -4.998 -5.331 1.00 0.00 C ATOM 44 CD ARG A 534 -2.893 -3.515 -4.916 1.00 0.00 C ATOM 45 NE ARG A 534 -4.062 -3.334 -4.036 1.00 0.00 N ATOM 46 CZ ARG A 534 -4.279 -2.340 -3.177 1.00 0.00 C ATOM 47 NH1 ARG A 534 -3.387 -1.402 -2.941 1.00 0.00 N ATOM 48 NH2 ARG A 534 -5.430 -2.278 -2.543 1.00 0.00 N1+ ATOM 0 H ARG A 534 -1.005 -2.909 -6.968 1.00 0.00 H new ATOM 0 HA ARG A 534 -0.019 -5.067 -5.306 1.00 0.00 H new ATOM 0 HB2 ARG A 534 -2.194 -4.701 -7.405 1.00 0.00 H new ATOM 0 HB3 ARG A 534 -1.798 -6.293 -6.789 1.00 0.00 H new ATOM 0 HG2 ARG A 534 -3.722 -5.400 -5.571 1.00 0.00 H new ATOM 0 HG3 ARG A 534 -2.362 -5.564 -4.478 1.00 0.00 H new ATOM 0 HD2 ARG A 534 -1.991 -3.181 -4.403 1.00 0.00 H new ATOM 0 HD3 ARG A 534 -3.003 -2.894 -5.805 1.00 0.00 H new ATOM 0 HE ARG A 534 -4.786 -4.051 -4.091 1.00 0.00 H new ATOM 0 HH11 ARG A 534 -2.489 -1.419 -3.424 1.00 0.00 H new ATOM 0 HH12 ARG A 534 -3.594 -0.658 -2.275 1.00 0.00 H new ATOM 0 HH21 ARG A 534 -6.144 -2.986 -2.712 1.00 0.00 H new ATOM 0 HH22 ARG A 534 -5.608 -1.521 -1.882 1.00 0.00 H new ATOM 62 N VAL A 535 0.498 -5.130 -8.575 1.00 0.00 N ATOM 63 CA VAL A 535 1.174 -5.822 -9.701 1.00 0.00 C ATOM 64 C VAL A 535 2.575 -5.309 -10.029 1.00 0.00 C ATOM 65 O VAL A 535 3.307 -5.959 -10.750 1.00 0.00 O ATOM 66 CB VAL A 535 0.317 -5.817 -11.000 1.00 0.00 C ATOM 67 CG1 VAL A 535 -1.031 -6.547 -10.777 1.00 0.00 C ATOM 68 CG2 VAL A 535 0.059 -4.389 -11.537 1.00 0.00 C ATOM 0 H VAL A 535 -0.077 -4.346 -8.882 1.00 0.00 H new ATOM 0 HA VAL A 535 1.287 -6.842 -9.333 1.00 0.00 H new ATOM 0 HB VAL A 535 0.896 -6.351 -11.753 1.00 0.00 H new ATOM 0 HG11 VAL A 535 -1.611 -6.530 -11.700 1.00 0.00 H new ATOM 0 HG12 VAL A 535 -0.841 -7.580 -10.487 1.00 0.00 H new ATOM 0 HG13 VAL A 535 -1.590 -6.045 -9.987 1.00 0.00 H new ATOM 0 HG21 VAL A 535 -0.543 -4.445 -12.444 1.00 0.00 H new ATOM 0 HG22 VAL A 535 -0.472 -3.807 -10.784 1.00 0.00 H new ATOM 0 HG23 VAL A 535 1.011 -3.908 -11.762 1.00 0.00 H new ATOM 78 N ALA A 536 2.975 -4.142 -9.491 1.00 0.00 N ATOM 79 CA ALA A 536 4.262 -3.504 -9.785 1.00 0.00 C ATOM 80 C ALA A 536 4.725 -2.680 -8.592 1.00 0.00 C ATOM 81 O ALA A 536 4.012 -1.836 -8.084 1.00 0.00 O ATOM 82 CB ALA A 536 4.094 -2.624 -11.045 1.00 0.00 C ATOM 0 H ALA A 536 2.403 -3.613 -8.833 1.00 0.00 H new ATOM 0 HA ALA A 536 5.025 -4.259 -9.974 1.00 0.00 H new ATOM 0 HB1 ALA A 536 5.042 -2.140 -11.280 1.00 0.00 H new ATOM 0 HB2 ALA A 536 3.786 -3.246 -11.885 1.00 0.00 H new ATOM 0 HB3 ALA A 536 3.335 -1.864 -10.859 1.00 0.00 H new ATOM 88 N ARG A 537 5.958 -2.953 -8.142 1.00 0.00 N ATOM 89 CA ARG A 537 6.642 -2.244 -7.047 1.00 0.00 C ATOM 90 C ARG A 537 8.003 -1.762 -7.523 1.00 0.00 C ATOM 91 O ARG A 537 8.356 -0.607 -7.386 1.00 0.00 O ATOM 92 CB ARG A 537 6.826 -3.153 -5.802 1.00 0.00 C ATOM 93 CG ARG A 537 5.504 -3.794 -5.295 1.00 0.00 C ATOM 94 CD ARG A 537 5.304 -5.237 -5.819 1.00 0.00 C ATOM 95 NE ARG A 537 3.992 -5.789 -5.441 1.00 0.00 N ATOM 96 CZ ARG A 537 3.628 -6.297 -4.271 1.00 0.00 C ATOM 97 NH1 ARG A 537 4.418 -6.316 -3.218 1.00 0.00 N ATOM 98 NH2 ARG A 537 2.424 -6.816 -4.166 1.00 0.00 N1+ ATOM 0 H ARG A 537 6.527 -3.698 -8.543 1.00 0.00 H new ATOM 0 HA ARG A 537 6.021 -1.396 -6.759 1.00 0.00 H new ATOM 0 HB2 ARG A 537 7.534 -3.946 -6.043 1.00 0.00 H new ATOM 0 HB3 ARG A 537 7.267 -2.566 -4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 537 5.504 -3.804 -4.205 1.00 0.00 H new ATOM 0 HG3 ARG A 537 4.662 -3.177 -5.609 1.00 0.00 H new ATOM 0 HD2 ARG A 537 5.400 -5.244 -6.905 1.00 0.00 H new ATOM 0 HD3 ARG A 537 6.093 -5.878 -5.425 1.00 0.00 H new ATOM 0 HE ARG A 537 3.276 -5.780 -6.167 1.00 0.00 H new ATOM 0 HH11 ARG A 537 5.359 -5.928 -3.279 1.00 0.00 H new ATOM 0 HH12 ARG A 537 4.089 -6.719 -2.341 1.00 0.00 H new ATOM 0 HH21 ARG A 537 1.798 -6.820 -4.972 1.00 0.00 H new ATOM 0 HH22 ARG A 537 2.116 -7.214 -3.279 1.00 0.00 H new ATOM 112 N LYS A 538 8.768 -2.670 -8.140 1.00 0.00 N ATOM 113 CA LYS A 538 10.086 -2.427 -8.747 1.00 0.00 C ATOM 114 C LYS A 538 10.042 -1.318 -9.800 1.00 0.00 C ATOM 115 O LYS A 538 9.291 -1.381 -10.759 1.00 0.00 O ATOM 116 CB LYS A 538 10.610 -3.762 -9.326 1.00 0.00 C ATOM 117 CG LYS A 538 12.084 -3.663 -9.780 1.00 0.00 C ATOM 118 CD LYS A 538 12.606 -5.031 -10.273 1.00 0.00 C ATOM 119 CE LYS A 538 14.110 -5.000 -10.639 1.00 0.00 C ATOM 120 NZ LYS A 538 14.363 -4.162 -11.881 1.00 0.00 N1+ ATOM 0 H LYS A 538 8.472 -3.642 -8.235 1.00 0.00 H new ATOM 0 HA LYS A 538 10.775 -2.070 -7.982 1.00 0.00 H new ATOM 0 HB2 LYS A 538 10.515 -4.545 -8.573 1.00 0.00 H new ATOM 0 HB3 LYS A 538 9.990 -4.057 -10.172 1.00 0.00 H new ATOM 0 HG2 LYS A 538 12.173 -2.927 -10.579 1.00 0.00 H new ATOM 0 HG3 LYS A 538 12.700 -3.312 -8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 538 12.440 -5.779 -9.498 1.00 0.00 H new ATOM 0 HD3 LYS A 538 12.030 -5.342 -11.145 1.00 0.00 H new ATOM 0 HE2 LYS A 538 14.681 -4.595 -9.803 1.00 0.00 H new ATOM 0 HE3 LYS A 538 14.466 -6.017 -10.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 538 15.380 -4.162 -12.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 538 13.837 -4.563 -12.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 538 14.045 -3.186 -11.712 1.00 0.00 H new ATOM 134 N LEU A 539 10.871 -0.282 -9.602 1.00 0.00 N ATOM 135 CA LEU A 539 10.960 0.930 -10.438 1.00 0.00 C ATOM 136 C LEU A 539 9.628 1.695 -10.485 1.00 0.00 C ATOM 137 O LEU A 539 9.239 2.272 -11.482 1.00 0.00 O ATOM 138 CB LEU A 539 11.535 0.544 -11.841 1.00 0.00 C ATOM 139 CG LEU A 539 12.608 1.504 -12.422 1.00 0.00 C ATOM 140 CD1 LEU A 539 12.106 2.953 -12.590 1.00 0.00 C ATOM 141 CD2 LEU A 539 13.912 1.472 -11.588 1.00 0.00 C ATOM 0 H LEU A 539 11.527 -0.263 -8.821 1.00 0.00 H new ATOM 0 HA LEU A 539 11.656 1.639 -9.990 1.00 0.00 H new ATOM 0 HB2 LEU A 539 11.967 -0.454 -11.773 1.00 0.00 H new ATOM 0 HB3 LEU A 539 10.707 0.485 -12.548 1.00 0.00 H new ATOM 0 HG LEU A 539 12.825 1.130 -13.423 1.00 0.00 H new ATOM 0 HD11 LEU A 539 12.906 3.570 -13.000 1.00 0.00 H new ATOM 0 HD12 LEU A 539 11.253 2.966 -13.269 1.00 0.00 H new ATOM 0 HD13 LEU A 539 11.804 3.348 -11.620 1.00 0.00 H new ATOM 0 HD21 LEU A 539 14.640 2.156 -12.024 1.00 0.00 H new ATOM 0 HD22 LEU A 539 13.696 1.776 -10.564 1.00 0.00 H new ATOM 0 HD23 LEU A 539 14.319 0.461 -11.588 1.00 0.00 H new ATOM 153 N ASP A 540 8.878 1.663 -9.372 1.00 0.00 N ATOM 154 CA ASP A 540 7.478 2.105 -9.286 1.00 0.00 C ATOM 155 C ASP A 540 7.221 2.984 -8.065 1.00 0.00 C ATOM 156 O ASP A 540 7.361 4.192 -8.124 1.00 0.00 O ATOM 157 CB ASP A 540 6.527 0.870 -9.399 1.00 0.00 C ATOM 158 CG ASP A 540 5.429 1.133 -10.419 1.00 0.00 C ATOM 159 OD1 ASP A 540 4.495 1.889 -10.073 1.00 0.00 O ATOM 160 OD2 ASP A 540 5.501 0.616 -11.558 1.00 0.00 O1- ATOM 0 H ASP A 540 9.240 1.319 -8.482 1.00 0.00 H new ATOM 0 HA ASP A 540 7.257 2.756 -10.132 1.00 0.00 H new ATOM 0 HB2 ASP A 540 7.099 -0.011 -9.691 1.00 0.00 H new ATOM 0 HB3 ASP A 540 6.084 0.655 -8.427 1.00 0.00 H new ATOM 165 N ARG A 541 6.831 2.382 -6.929 1.00 0.00 N ATOM 166 CA ARG A 541 6.364 3.081 -5.722 1.00 0.00 C ATOM 167 C ARG A 541 7.365 2.956 -4.594 1.00 0.00 C ATOM 168 O ARG A 541 7.806 3.934 -4.029 1.00 0.00 O ATOM 169 CB ARG A 541 4.975 2.532 -5.308 1.00 0.00 C ATOM 170 CG ARG A 541 3.804 3.419 -5.795 1.00 0.00 C ATOM 171 CD ARG A 541 3.595 3.388 -7.325 1.00 0.00 C ATOM 172 NE ARG A 541 2.433 4.211 -7.703 1.00 0.00 N ATOM 173 CZ ARG A 541 1.897 4.335 -8.913 1.00 0.00 C ATOM 174 NH1 ARG A 541 2.361 3.690 -9.958 1.00 0.00 N ATOM 175 NH2 ARG A 541 0.866 5.131 -9.083 1.00 0.00 N1+ ATOM 0 H ARG A 541 6.832 1.368 -6.823 1.00 0.00 H new ATOM 0 HA ARG A 541 6.268 4.143 -5.946 1.00 0.00 H new ATOM 0 HB2 ARG A 541 4.853 1.526 -5.710 1.00 0.00 H new ATOM 0 HB3 ARG A 541 4.933 2.448 -4.222 1.00 0.00 H new ATOM 0 HG2 ARG A 541 2.886 3.094 -5.305 1.00 0.00 H new ATOM 0 HG3 ARG A 541 3.985 4.448 -5.483 1.00 0.00 H new ATOM 0 HD2 ARG A 541 4.489 3.757 -7.828 1.00 0.00 H new ATOM 0 HD3 ARG A 541 3.444 2.361 -7.657 1.00 0.00 H new ATOM 0 HE ARG A 541 1.991 4.744 -6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 541 3.162 3.066 -9.858 1.00 0.00 H new ATOM 0 HH12 ARG A 541 1.921 3.813 -10.870 1.00 0.00 H new ATOM 0 HH21 ARG A 541 0.484 5.647 -8.290 1.00 0.00 H new ATOM 0 HH22 ARG A 541 0.447 5.233 -10.008 1.00 0.00 H new ATOM 189 N TYR A 542 7.828 1.733 -4.308 1.00 0.00 N ATOM 190 CA TYR A 542 8.856 1.467 -3.280 1.00 0.00 C ATOM 191 C TYR A 542 10.175 2.198 -3.556 1.00 0.00 C ATOM 192 O TYR A 542 11.009 2.406 -2.698 1.00 0.00 O ATOM 193 CB TYR A 542 9.047 -0.066 -3.125 1.00 0.00 C ATOM 194 CG TYR A 542 10.281 -0.676 -3.778 1.00 0.00 C ATOM 195 CD1 TYR A 542 10.540 -0.446 -5.137 1.00 0.00 C ATOM 196 CD2 TYR A 542 11.177 -1.458 -3.025 1.00 0.00 C ATOM 197 CE1 TYR A 542 11.695 -0.959 -5.746 1.00 0.00 C ATOM 198 CE2 TYR A 542 12.329 -1.997 -3.626 1.00 0.00 C ATOM 199 CZ TYR A 542 12.595 -1.748 -4.995 1.00 0.00 C ATOM 200 OH TYR A 542 13.704 -2.262 -5.596 1.00 0.00 O ATOM 0 H TYR A 542 7.501 0.892 -4.783 1.00 0.00 H new ATOM 0 HA TYR A 542 8.504 1.871 -2.331 1.00 0.00 H new ATOM 0 HB2 TYR A 542 9.077 -0.298 -2.060 1.00 0.00 H new ATOM 0 HB3 TYR A 542 8.167 -0.561 -3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 542 9.841 0.133 -5.722 1.00 0.00 H new ATOM 0 HD2 TYR A 542 10.979 -1.645 -1.980 1.00 0.00 H new ATOM 0 HE1 TYR A 542 11.896 -0.751 -6.787 1.00 0.00 H new ATOM 0 HE2 TYR A 542 13.010 -2.600 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 542 14.220 -2.780 -4.943 1.00 0.00 H new ATOM 210 N SER A 543 10.329 2.650 -4.798 1.00 0.00 N ATOM 211 CA SER A 543 11.353 3.563 -5.292 1.00 0.00 C ATOM 212 C SER A 543 11.337 4.912 -4.596 1.00 0.00 C ATOM 213 O SER A 543 12.337 5.357 -4.061 1.00 0.00 O ATOM 214 CB SER A 543 11.061 3.782 -6.788 1.00 0.00 C ATOM 215 OG SER A 543 11.402 2.627 -7.543 1.00 0.00 O ATOM 0 H SER A 543 9.691 2.365 -5.541 1.00 0.00 H new ATOM 0 HA SER A 543 12.332 3.124 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 543 10.005 4.014 -6.927 1.00 0.00 H new ATOM 0 HB3 SER A 543 11.627 4.640 -7.152 1.00 0.00 H new ATOM 0 HG SER A 543 12.084 2.860 -8.207 1.00 0.00 H new ATOM 221 N GLU A 544 10.186 5.602 -4.598 1.00 0.00 N ATOM 222 CA GLU A 544 10.084 6.965 -4.058 1.00 0.00 C ATOM 223 C GLU A 544 10.037 6.969 -2.545 1.00 0.00 C ATOM 224 O GLU A 544 10.670 7.771 -1.883 1.00 0.00 O ATOM 225 CB GLU A 544 8.892 7.750 -4.646 1.00 0.00 C ATOM 226 CG GLU A 544 7.537 7.026 -4.557 1.00 0.00 C ATOM 227 CD GLU A 544 6.410 7.957 -4.986 1.00 0.00 C ATOM 228 OE1 GLU A 544 5.969 8.795 -4.164 1.00 0.00 O ATOM 229 OE2 GLU A 544 5.955 7.869 -6.151 1.00 0.00 O1- ATOM 0 H GLU A 544 9.310 5.236 -4.970 1.00 0.00 H new ATOM 0 HA GLU A 544 10.993 7.480 -4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 544 8.813 8.705 -4.127 1.00 0.00 H new ATOM 0 HB3 GLU A 544 9.102 7.972 -5.692 1.00 0.00 H new ATOM 0 HG2 GLU A 544 7.548 6.140 -5.192 1.00 0.00 H new ATOM 0 HG3 GLU A 544 7.366 6.684 -3.536 1.00 0.00 H new ATOM 236 N TYR A 545 9.299 6.015 -1.968 1.00 0.00 N ATOM 237 CA TYR A 545 9.231 5.865 -0.511 1.00 0.00 C ATOM 238 C TYR A 545 10.571 5.395 0.034 1.00 0.00 C ATOM 239 O TYR A 545 11.148 5.966 0.936 1.00 0.00 O ATOM 240 CB TYR A 545 8.097 4.892 -0.119 1.00 0.00 C ATOM 241 CG TYR A 545 6.727 5.302 -0.624 1.00 0.00 C ATOM 242 CD1 TYR A 545 6.107 6.476 -0.154 1.00 0.00 C ATOM 243 CD2 TYR A 545 6.087 4.517 -1.599 1.00 0.00 C ATOM 244 CE1 TYR A 545 4.858 6.876 -0.675 1.00 0.00 C ATOM 245 CE2 TYR A 545 4.855 4.917 -2.142 1.00 0.00 C ATOM 246 CZ TYR A 545 4.230 6.100 -1.680 1.00 0.00 C ATOM 247 OH TYR A 545 3.033 6.495 -2.191 1.00 0.00 O ATOM 0 H TYR A 545 8.741 5.336 -2.487 1.00 0.00 H new ATOM 0 HA TYR A 545 9.007 6.835 -0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 545 8.333 3.901 -0.506 1.00 0.00 H new ATOM 0 HB3 TYR A 545 8.062 4.810 0.967 1.00 0.00 H new ATOM 0 HD1 TYR A 545 6.589 7.072 0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 545 6.547 3.599 -1.933 1.00 0.00 H new ATOM 0 HE1 TYR A 545 4.381 7.773 -0.308 1.00 0.00 H new ATOM 0 HE2 TYR A 545 4.385 4.322 -2.911 1.00 0.00 H new ATOM 0 HH TYR A 545 2.740 5.853 -2.871 1.00 0.00 H new ATOM 257 N GLY A 546 11.136 4.365 -0.602 1.00 0.00 N ATOM 258 CA GLY A 546 12.400 3.757 -0.192 1.00 0.00 C ATOM 259 C GLY A 546 13.567 4.718 -0.188 1.00 0.00 C ATOM 260 O GLY A 546 14.376 4.761 0.714 1.00 0.00 O ATOM 0 H GLY A 546 10.722 3.927 -1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 546 12.283 3.338 0.807 1.00 0.00 H new ATOM 0 HA3 GLY A 546 12.627 2.927 -0.861 1.00 0.00 H new ATOM 264 N ALA A 547 13.630 5.611 -1.165 1.00 0.00 N ATOM 265 CA ALA A 547 14.699 6.597 -1.305 1.00 0.00 C ATOM 266 C ALA A 547 14.539 7.803 -0.378 1.00 0.00 C ATOM 267 O ALA A 547 15.488 8.513 -0.106 1.00 0.00 O ATOM 268 CB ALA A 547 14.761 7.047 -2.779 1.00 0.00 C ATOM 0 H ALA A 547 12.925 5.674 -1.900 1.00 0.00 H new ATOM 0 HA ALA A 547 15.633 6.121 -1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 547 15.555 7.784 -2.901 1.00 0.00 H new ATOM 0 HB2 ALA A 547 14.965 6.185 -3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 547 13.807 7.490 -3.065 1.00 0.00 H new ATOM 274 N ALA A 548 13.321 8.027 0.135 1.00 0.00 N ATOM 275 CA ALA A 548 13.004 9.057 1.129 1.00 0.00 C ATOM 276 C ALA A 548 13.043 8.558 2.567 1.00 0.00 C ATOM 277 O ALA A 548 13.143 9.345 3.490 1.00 0.00 O ATOM 278 CB ALA A 548 11.611 9.630 0.787 1.00 0.00 C ATOM 0 H ALA A 548 12.506 7.479 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 548 13.774 9.826 1.076 1.00 0.00 H new ATOM 0 HB1 ALA A 548 11.347 10.401 1.511 1.00 0.00 H new ATOM 0 HB2 ALA A 548 11.631 10.063 -0.213 1.00 0.00 H new ATOM 0 HB3 ALA A 548 10.870 8.831 0.821 1.00 0.00 H new ATOM 284 N VAL A 549 12.967 7.233 2.759 1.00 0.00 N ATOM 285 CA VAL A 549 12.799 6.584 4.077 1.00 0.00 C ATOM 286 C VAL A 549 13.998 5.735 4.469 1.00 0.00 C ATOM 287 O VAL A 549 14.374 5.687 5.624 1.00 0.00 O ATOM 288 CB VAL A 549 11.486 5.729 4.108 1.00 0.00 C ATOM 289 CG1 VAL A 549 11.326 4.918 5.419 1.00 0.00 C ATOM 290 CG2 VAL A 549 10.238 6.634 3.941 1.00 0.00 C ATOM 0 H VAL A 549 13.021 6.565 1.990 1.00 0.00 H new ATOM 0 HA VAL A 549 12.722 7.383 4.814 1.00 0.00 H new ATOM 0 HB VAL A 549 11.567 5.028 3.277 1.00 0.00 H new ATOM 0 HG11 VAL A 549 10.399 4.346 5.382 1.00 0.00 H new ATOM 0 HG12 VAL A 549 12.169 4.236 5.530 1.00 0.00 H new ATOM 0 HG13 VAL A 549 11.298 5.601 6.268 1.00 0.00 H new ATOM 0 HG21 VAL A 549 9.338 6.020 3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 549 10.204 7.360 4.753 1.00 0.00 H new ATOM 0 HG23 VAL A 549 10.294 7.158 2.987 1.00 0.00 H new ATOM 300 N LEU A 550 14.628 5.079 3.484 1.00 0.00 N ATOM 301 CA LEU A 550 15.733 4.136 3.682 1.00 0.00 C ATOM 302 C LEU A 550 17.068 4.770 3.323 1.00 0.00 C ATOM 303 O LEU A 550 18.035 4.678 4.054 1.00 0.00 O ATOM 304 CB LEU A 550 15.554 2.855 2.813 1.00 0.00 C ATOM 305 CG LEU A 550 14.108 2.323 2.708 1.00 0.00 C ATOM 306 CD1 LEU A 550 13.999 1.275 1.587 1.00 0.00 C ATOM 307 CD2 LEU A 550 13.597 1.762 4.037 1.00 0.00 C ATOM 0 H LEU A 550 14.375 5.194 2.503 1.00 0.00 H new ATOM 0 HA LEU A 550 15.723 3.865 4.738 1.00 0.00 H new ATOM 0 HB2 LEU A 550 15.920 3.064 1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 550 16.184 2.066 3.224 1.00 0.00 H new ATOM 0 HG LEU A 550 13.468 3.169 2.458 1.00 0.00 H new ATOM 0 HD11 LEU A 550 12.973 0.911 1.528 1.00 0.00 H new ATOM 0 HD12 LEU A 550 14.279 1.729 0.636 1.00 0.00 H new ATOM 0 HD13 LEU A 550 14.668 0.441 1.802 1.00 0.00 H new ATOM 0 HD21 LEU A 550 12.576 1.401 3.911 1.00 0.00 H new ATOM 0 HD22 LEU A 550 14.237 0.939 4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 550 13.613 2.547 4.793 1.00 0.00 H new ATOM 319 N PHE A 551 17.123 5.394 2.137 1.00 0.00 N ATOM 320 CA PHE A 551 18.386 5.891 1.543 1.00 0.00 C ATOM 321 C PHE A 551 18.914 7.183 2.177 1.00 0.00 C ATOM 322 O PHE A 551 20.110 7.220 2.550 1.00 0.00 O ATOM 323 CB PHE A 551 18.219 6.031 0.011 1.00 0.00 C ATOM 324 CG PHE A 551 19.526 6.139 -0.756 1.00 0.00 C ATOM 325 CD1 PHE A 551 20.251 4.976 -1.095 1.00 0.00 C ATOM 326 CD2 PHE A 551 20.018 7.399 -1.145 1.00 0.00 C ATOM 327 CE1 PHE A 551 21.457 5.076 -1.817 1.00 0.00 C ATOM 328 CE2 PHE A 551 21.223 7.497 -1.872 1.00 0.00 C ATOM 329 CZ PHE A 551 21.941 6.339 -2.204 1.00 0.00 C ATOM 330 OXT PHE A 551 18.143 8.163 2.298 1.00 0.00 O1- ATOM 0 H PHE A 551 16.301 5.571 1.560 1.00 0.00 H new ATOM 0 HA PHE A 551 19.152 5.147 1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 551 17.663 5.171 -0.362 1.00 0.00 H new ATOM 0 HB3 PHE A 551 17.616 6.915 -0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 551 19.880 4.006 -0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 551 19.471 8.294 -0.886 1.00 0.00 H new ATOM 0 HE1 PHE A 551 22.009 4.184 -2.073 1.00 0.00 H new ATOM 0 HE2 PHE A 551 21.593 8.466 -2.173 1.00 0.00 H new ATOM 0 HZ PHE A 551 22.866 6.417 -2.757 1.00 0.00 H new TER 340 PHE A 551