USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 218 hydrogens (5 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 447 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 454 TYR OH : rot 180:sc= 0 USER MOD Single : A 464 SER OG : rot -22:sc= 0.522 USER MOD Single : A 467 TYR OH : rot 180:sc= 0 USER MOD Single : A 471 LYS NZ :NH3+ -163:sc= -0.0172 (180deg=-0.249) USER MOD Single : A 472 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 446 18.070 1.817 -19.374 1.00 1.00 C HETATM 2 O ACE A 446 17.928 2.828 -18.687 1.00 1.00 O HETATM 3 CH3 ACE A 446 18.797 1.881 -20.713 1.00 1.00 C HETATM 0 H1 ACE A 446 19.665 1.222 -20.688 1.00 1.00 H new HETATM 0 H2 ACE A 446 18.123 1.563 -21.509 1.00 1.00 H new HETATM 0 H3 ACE A 446 19.124 2.904 -20.901 1.00 1.00 H new ATOM 7 N LYS A 447 17.613 0.622 -19.012 1.00 1.00 N ATOM 8 CA LYS A 447 16.901 0.433 -17.753 1.00 1.00 C ATOM 9 C LYS A 447 17.441 -0.787 -17.012 1.00 1.00 C ATOM 10 O LYS A 447 17.747 -0.716 -15.821 1.00 1.00 O ATOM 11 CB LYS A 447 15.406 0.244 -18.020 1.00 1.00 C ATOM 12 CG LYS A 447 14.844 1.492 -18.706 1.00 1.00 C ATOM 13 CD LYS A 447 13.596 1.968 -17.959 1.00 1.00 C ATOM 14 CE LYS A 447 13.991 2.486 -16.574 1.00 1.00 C ATOM 15 NZ LYS A 447 13.682 3.941 -16.482 1.00 1.00 N ATOM 0 H LYS A 447 17.722 -0.225 -19.569 1.00 1.00 H new ATOM 0 HA LYS A 447 17.052 1.319 -17.136 1.00 1.00 H new ATOM 0 HB2 LYS A 447 15.247 -0.632 -18.649 1.00 1.00 H new ATOM 0 HB3 LYS A 447 14.879 0.064 -17.083 1.00 1.00 H new ATOM 0 HG2 LYS A 447 15.595 2.282 -18.720 1.00 1.00 H new ATOM 0 HG3 LYS A 447 14.596 1.269 -19.744 1.00 1.00 H new ATOM 0 HD2 LYS A 447 13.100 2.756 -18.525 1.00 1.00 H new ATOM 0 HD3 LYS A 447 12.884 1.149 -17.862 1.00 1.00 H new ATOM 0 HE2 LYS A 447 13.451 1.939 -15.801 1.00 1.00 H new ATOM 0 HE3 LYS A 447 15.054 2.317 -16.400 1.00 1.00 H new ATOM 0 HZ1 LYS A 447 13.950 4.294 -15.541 1.00 1.00 H new ATOM 0 HZ2 LYS A 447 14.217 4.456 -17.210 1.00 1.00 H new ATOM 0 HZ3 LYS A 447 12.663 4.090 -16.630 1.00 1.00 H new ATOM 29 N ASP A 448 17.556 -1.903 -17.724 1.00 1.00 N ATOM 30 CA ASP A 448 18.059 -3.133 -17.124 1.00 1.00 C ATOM 31 C ASP A 448 19.411 -2.894 -16.460 1.00 1.00 C ATOM 32 O ASP A 448 19.811 -3.633 -15.560 1.00 1.00 O ATOM 33 CB ASP A 448 18.200 -4.217 -18.194 1.00 1.00 C ATOM 34 CG ASP A 448 17.680 -5.548 -17.661 1.00 1.00 C ATOM 35 OD1 ASP A 448 18.282 -6.069 -16.738 1.00 1.00 O ATOM 36 OD2 ASP A 448 16.686 -6.026 -18.184 1.00 1.00 O ATOM 0 H ASP A 448 17.310 -1.981 -18.711 1.00 1.00 H new ATOM 0 HA ASP A 448 17.348 -3.460 -16.366 1.00 1.00 H new ATOM 0 HB2 ASP A 448 17.645 -3.932 -19.087 1.00 1.00 H new ATOM 0 HB3 ASP A 448 19.245 -4.317 -18.487 1.00 1.00 H new ATOM 41 N GLN A 449 20.111 -1.858 -16.910 1.00 1.00 N ATOM 42 CA GLN A 449 21.418 -1.531 -16.350 1.00 1.00 C ATOM 43 C GLN A 449 21.275 -0.567 -15.178 1.00 1.00 C ATOM 44 O GLN A 449 22.170 -0.453 -14.341 1.00 1.00 O ATOM 45 CB GLN A 449 22.306 -0.903 -17.427 1.00 1.00 C ATOM 46 CG GLN A 449 22.597 -1.937 -18.516 1.00 1.00 C ATOM 47 CD GLN A 449 23.673 -1.411 -19.460 1.00 1.00 C ATOM 48 OE1 GLN A 449 23.360 -0.886 -20.528 1.00 1.00 O ATOM 49 NE2 GLN A 449 24.930 -1.520 -19.127 1.00 1.00 N ATOM 0 H GLN A 449 19.799 -1.235 -17.655 1.00 1.00 H new ATOM 0 HA GLN A 449 21.879 -2.452 -15.992 1.00 1.00 H new ATOM 0 HB2 GLN A 449 21.811 -0.033 -17.859 1.00 1.00 H new ATOM 0 HB3 GLN A 449 23.239 -0.552 -16.985 1.00 1.00 H new ATOM 0 HG2 GLN A 449 22.925 -2.872 -18.063 1.00 1.00 H new ATOM 0 HG3 GLN A 449 21.687 -2.155 -19.074 1.00 1.00 H new ATOM 0 HE21 GLN A 449 25.187 -1.956 -18.241 1.00 1.00 H new ATOM 0 HE22 GLN A 449 25.656 -1.170 -19.753 1.00 1.00 H new ATOM 58 N PHE A 450 20.144 0.127 -15.127 1.00 1.00 N ATOM 59 CA PHE A 450 19.893 1.081 -14.054 1.00 1.00 C ATOM 60 C PHE A 450 19.184 0.401 -12.888 1.00 1.00 C ATOM 61 O PHE A 450 19.506 0.643 -11.725 1.00 1.00 O ATOM 62 CB PHE A 450 19.033 2.236 -14.572 1.00 1.00 C ATOM 63 CG PHE A 450 19.760 2.941 -15.692 1.00 1.00 C ATOM 64 CD1 PHE A 450 19.866 2.334 -16.948 1.00 1.00 C ATOM 65 CD2 PHE A 450 20.327 4.203 -15.472 1.00 1.00 C ATOM 66 CE1 PHE A 450 20.541 2.987 -17.987 1.00 1.00 C ATOM 67 CE2 PHE A 450 21.001 4.856 -16.510 1.00 1.00 C ATOM 68 CZ PHE A 450 21.108 4.249 -17.767 1.00 1.00 C ATOM 0 H PHE A 450 19.391 0.048 -15.811 1.00 1.00 H new ATOM 0 HA PHE A 450 20.851 1.468 -13.707 1.00 1.00 H new ATOM 0 HB2 PHE A 450 18.074 1.859 -14.927 1.00 1.00 H new ATOM 0 HB3 PHE A 450 18.821 2.936 -13.764 1.00 1.00 H new ATOM 0 HD1 PHE A 450 19.427 1.362 -17.116 1.00 1.00 H new ATOM 0 HD2 PHE A 450 20.244 4.671 -14.502 1.00 1.00 H new ATOM 0 HE1 PHE A 450 20.624 2.518 -18.956 1.00 1.00 H new ATOM 0 HE2 PHE A 450 21.439 5.829 -16.341 1.00 1.00 H new ATOM 0 HZ PHE A 450 21.628 4.754 -18.568 1.00 1.00 H new ATOM 78 N ILE A 451 18.217 -0.453 -13.207 1.00 1.00 N ATOM 79 CA ILE A 451 17.468 -1.164 -12.179 1.00 1.00 C ATOM 80 C ILE A 451 18.416 -1.891 -11.231 1.00 1.00 C ATOM 81 O ILE A 451 18.492 -1.567 -10.046 1.00 1.00 O ATOM 82 CB ILE A 451 16.519 -2.173 -12.827 1.00 1.00 C ATOM 83 CG1 ILE A 451 15.350 -1.427 -13.475 1.00 1.00 C ATOM 84 CG2 ILE A 451 15.983 -3.130 -11.761 1.00 1.00 C ATOM 85 CD1 ILE A 451 14.851 -2.212 -14.688 1.00 1.00 C ATOM 0 H ILE A 451 17.935 -0.668 -14.163 1.00 1.00 H new ATOM 0 HA ILE A 451 16.890 -0.436 -11.609 1.00 1.00 H new ATOM 0 HB ILE A 451 17.057 -2.741 -13.586 1.00 1.00 H new ATOM 0 HG12 ILE A 451 14.542 -1.299 -12.754 1.00 1.00 H new ATOM 0 HG13 ILE A 451 15.666 -0.429 -13.780 1.00 1.00 H new ATOM 0 HG21 ILE A 451 15.307 -3.849 -12.224 1.00 1.00 H new ATOM 0 HG22 ILE A 451 16.815 -3.661 -11.297 1.00 1.00 H new ATOM 0 HG23 ILE A 451 15.445 -2.563 -11.001 1.00 1.00 H new ATOM 0 HD11 ILE A 451 14.019 -1.680 -15.148 1.00 1.00 H new ATOM 0 HD12 ILE A 451 15.660 -2.317 -15.411 1.00 1.00 H new ATOM 0 HD13 ILE A 451 14.518 -3.200 -14.370 1.00 1.00 H new ATOM 97 N ILE A 452 19.136 -2.875 -11.760 1.00 1.00 N ATOM 98 CA ILE A 452 20.076 -3.639 -10.950 1.00 1.00 C ATOM 99 C ILE A 452 21.000 -2.702 -10.179 1.00 1.00 C ATOM 100 O ILE A 452 21.508 -3.053 -9.113 1.00 1.00 O ATOM 101 CB ILE A 452 20.910 -4.559 -11.843 1.00 1.00 C ATOM 102 CG1 ILE A 452 21.812 -3.713 -12.744 1.00 1.00 C ATOM 103 CG2 ILE A 452 19.979 -5.410 -12.711 1.00 1.00 C ATOM 104 CD1 ILE A 452 22.407 -4.594 -13.844 1.00 1.00 C ATOM 0 H ILE A 452 19.087 -3.160 -12.738 1.00 1.00 H new ATOM 0 HA ILE A 452 19.509 -4.241 -10.240 1.00 1.00 H new ATOM 0 HB ILE A 452 21.524 -5.210 -11.221 1.00 1.00 H new ATOM 0 HG12 ILE A 452 21.240 -2.898 -13.186 1.00 1.00 H new ATOM 0 HG13 ILE A 452 22.610 -3.260 -12.155 1.00 1.00 H new ATOM 0 HG21 ILE A 452 20.573 -6.066 -13.347 1.00 1.00 H new ATOM 0 HG22 ILE A 452 19.334 -6.012 -12.071 1.00 1.00 H new ATOM 0 HG23 ILE A 452 19.366 -4.759 -13.333 1.00 1.00 H new ATOM 0 HD11 ILE A 452 23.049 -3.991 -14.486 1.00 1.00 H new ATOM 0 HD12 ILE A 452 22.994 -5.394 -13.392 1.00 1.00 H new ATOM 0 HD13 ILE A 452 21.602 -5.026 -14.439 1.00 1.00 H new ATOM 116 N ALA A 453 21.212 -1.510 -10.724 1.00 1.00 N ATOM 117 CA ALA A 453 22.074 -0.527 -10.078 1.00 1.00 C ATOM 118 C ALA A 453 21.436 -0.019 -8.791 1.00 1.00 C ATOM 119 O ALA A 453 22.130 0.330 -7.837 1.00 1.00 O ATOM 120 CB ALA A 453 22.326 0.648 -11.025 1.00 1.00 C ATOM 0 H ALA A 453 20.802 -1.202 -11.606 1.00 1.00 H new ATOM 0 HA ALA A 453 23.022 -1.006 -9.834 1.00 1.00 H new ATOM 0 HB1 ALA A 453 22.971 1.378 -10.535 1.00 1.00 H new ATOM 0 HB2 ALA A 453 22.810 0.287 -11.932 1.00 1.00 H new ATOM 0 HB3 ALA A 453 21.377 1.117 -11.283 1.00 1.00 H new ATOM 126 N TYR A 454 20.106 0.020 -8.773 1.00 1.00 N ATOM 127 CA TYR A 454 19.383 0.487 -7.596 1.00 1.00 C ATOM 128 C TYR A 454 19.193 -0.650 -6.597 1.00 1.00 C ATOM 129 O TYR A 454 19.566 -0.532 -5.430 1.00 1.00 O ATOM 130 CB TYR A 454 18.018 1.042 -8.008 1.00 1.00 C ATOM 131 CG TYR A 454 18.114 2.539 -8.181 1.00 1.00 C ATOM 132 CD1 TYR A 454 18.818 3.072 -9.268 1.00 1.00 C ATOM 133 CD2 TYR A 454 17.500 3.393 -7.258 1.00 1.00 C ATOM 134 CE1 TYR A 454 18.909 4.460 -9.430 1.00 1.00 C ATOM 135 CE2 TYR A 454 17.590 4.779 -7.421 1.00 1.00 C ATOM 136 CZ TYR A 454 18.294 5.314 -8.507 1.00 1.00 C ATOM 137 OH TYR A 454 18.383 6.681 -8.667 1.00 1.00 O ATOM 0 H TYR A 454 19.513 -0.263 -9.553 1.00 1.00 H new ATOM 0 HA TYR A 454 19.968 1.276 -7.123 1.00 1.00 H new ATOM 0 HB2 TYR A 454 17.691 0.578 -8.938 1.00 1.00 H new ATOM 0 HB3 TYR A 454 17.272 0.800 -7.251 1.00 1.00 H new ATOM 0 HD1 TYR A 454 19.291 2.413 -9.981 1.00 1.00 H new ATOM 0 HD2 TYR A 454 16.957 2.982 -6.420 1.00 1.00 H new ATOM 0 HE1 TYR A 454 19.454 4.872 -10.267 1.00 1.00 H new ATOM 0 HE2 TYR A 454 17.116 5.438 -6.708 1.00 1.00 H new ATOM 0 HH TYR A 454 17.900 7.128 -7.940 1.00 1.00 H new ATOM 147 N GLY A 455 18.611 -1.750 -7.066 1.00 1.00 N ATOM 148 CA GLY A 455 18.376 -2.905 -6.207 1.00 1.00 C ATOM 149 C GLY A 455 16.967 -3.453 -6.407 1.00 1.00 C ATOM 150 O GLY A 455 16.347 -3.953 -5.468 1.00 1.00 O ATOM 0 H GLY A 455 18.296 -1.865 -8.029 1.00 1.00 H new ATOM 0 HA2 GLY A 455 19.108 -3.682 -6.427 1.00 1.00 H new ATOM 0 HA3 GLY A 455 18.516 -2.622 -5.164 1.00 1.00 H new ATOM 154 N GLY A 456 16.468 -3.355 -7.635 1.00 1.00 N ATOM 155 CA GLY A 456 15.130 -3.845 -7.943 1.00 1.00 C ATOM 156 C GLY A 456 14.110 -3.316 -6.941 1.00 1.00 C ATOM 157 O GLY A 456 12.998 -3.834 -6.841 1.00 1.00 O ATOM 0 H GLY A 456 16.965 -2.945 -8.426 1.00 1.00 H new ATOM 0 HA2 GLY A 456 14.849 -3.537 -8.950 1.00 1.00 H new ATOM 0 HA3 GLY A 456 15.126 -4.935 -7.930 1.00 1.00 H new ATOM 161 N LEU A 457 14.495 -2.280 -6.203 1.00 1.00 N ATOM 162 CA LEU A 457 13.606 -1.689 -5.211 1.00 1.00 C ATOM 163 C LEU A 457 12.651 -0.699 -5.870 1.00 1.00 C ATOM 164 O LEU A 457 11.577 -0.412 -5.340 1.00 1.00 O ATOM 165 CB LEU A 457 14.422 -0.971 -4.134 1.00 1.00 C ATOM 166 CG LEU A 457 15.118 0.250 -4.742 1.00 1.00 C ATOM 167 CD1 LEU A 457 14.389 1.524 -4.311 1.00 1.00 C ATOM 168 CD2 LEU A 457 16.566 0.305 -4.251 1.00 1.00 C ATOM 0 H LEU A 457 15.410 -1.835 -6.272 1.00 1.00 H new ATOM 0 HA LEU A 457 13.025 -2.489 -4.752 1.00 1.00 H new ATOM 0 HB2 LEU A 457 13.771 -0.661 -3.317 1.00 1.00 H new ATOM 0 HB3 LEU A 457 15.162 -1.651 -3.711 1.00 1.00 H new ATOM 0 HG LEU A 457 15.101 0.172 -5.829 1.00 1.00 H new ATOM 0 HD11 LEU A 457 14.886 2.392 -4.745 1.00 1.00 H new ATOM 0 HD12 LEU A 457 13.356 1.487 -4.657 1.00 1.00 H new ATOM 0 HD13 LEU A 457 14.405 1.602 -3.224 1.00 1.00 H new ATOM 0 HD21 LEU A 457 17.064 1.173 -4.682 1.00 1.00 H new ATOM 0 HD22 LEU A 457 16.579 0.382 -3.164 1.00 1.00 H new ATOM 0 HD23 LEU A 457 17.088 -0.602 -4.556 1.00 1.00 H new ATOM 180 N ARG A 458 13.051 -0.180 -7.027 1.00 1.00 N ATOM 181 CA ARG A 458 12.222 0.778 -7.750 1.00 1.00 C ATOM 182 C ARG A 458 11.268 0.055 -8.695 1.00 1.00 C ATOM 183 O ARG A 458 10.722 0.652 -9.623 1.00 1.00 O ATOM 184 CB ARG A 458 13.096 1.759 -8.543 1.00 1.00 C ATOM 185 CG ARG A 458 14.376 1.066 -9.025 1.00 1.00 C ATOM 186 CD ARG A 458 14.016 -0.164 -9.862 1.00 1.00 C ATOM 187 NE ARG A 458 13.013 0.184 -10.862 1.00 1.00 N ATOM 188 CZ ARG A 458 12.184 -0.732 -11.355 1.00 1.00 C ATOM 189 NH1 ARG A 458 12.260 -1.968 -10.945 1.00 1.00 N ATOM 190 NH2 ARG A 458 11.296 -0.393 -12.249 1.00 1.00 N ATOM 0 H ARG A 458 13.937 -0.404 -7.481 1.00 1.00 H new ATOM 0 HA ARG A 458 11.638 1.338 -7.020 1.00 1.00 H new ATOM 0 HB2 ARG A 458 12.539 2.143 -9.398 1.00 1.00 H new ATOM 0 HB3 ARG A 458 13.352 2.615 -7.918 1.00 1.00 H new ATOM 0 HG2 ARG A 458 14.974 1.758 -9.618 1.00 1.00 H new ATOM 0 HG3 ARG A 458 14.984 0.770 -8.170 1.00 1.00 H new ATOM 0 HD2 ARG A 458 14.908 -0.554 -10.352 1.00 1.00 H new ATOM 0 HD3 ARG A 458 13.636 -0.955 -9.215 1.00 1.00 H new ATOM 0 HE ARG A 458 12.946 1.148 -11.189 1.00 1.00 H new ATOM 0 HH11 ARG A 458 12.955 -2.232 -10.247 1.00 1.00 H new ATOM 0 HH12 ARG A 458 11.624 -2.671 -11.323 1.00 1.00 H new ATOM 0 HH21 ARG A 458 11.238 0.574 -12.569 1.00 1.00 H new ATOM 0 HH22 ARG A 458 10.660 -1.095 -12.628 1.00 1.00 H new ATOM 204 N GLY A 459 11.066 -1.235 -8.446 1.00 1.00 N ATOM 205 CA GLY A 459 10.169 -2.032 -9.275 1.00 1.00 C ATOM 206 C GLY A 459 8.846 -2.270 -8.560 1.00 1.00 C ATOM 207 O GLY A 459 8.024 -3.072 -9.004 1.00 1.00 O ATOM 0 H GLY A 459 11.508 -1.748 -7.683 1.00 1.00 H new ATOM 0 HA2 GLY A 459 9.990 -1.521 -10.221 1.00 1.00 H new ATOM 0 HA3 GLY A 459 10.637 -2.987 -9.512 1.00 1.00 H new ATOM 211 N ALA A 460 8.653 -1.566 -7.448 1.00 1.00 N ATOM 212 CA ALA A 460 7.429 -1.702 -6.666 1.00 1.00 C ATOM 213 C ALA A 460 6.798 -0.337 -6.410 1.00 1.00 C ATOM 214 O ALA A 460 5.635 -0.245 -6.018 1.00 1.00 O ATOM 215 CB ALA A 460 7.740 -2.383 -5.334 1.00 1.00 C ATOM 0 H ALA A 460 9.325 -0.899 -7.070 1.00 1.00 H new ATOM 0 HA ALA A 460 6.723 -2.311 -7.231 1.00 1.00 H new ATOM 0 HB1 ALA A 460 6.823 -2.482 -4.753 1.00 1.00 H new ATOM 0 HB2 ALA A 460 8.161 -3.371 -5.520 1.00 1.00 H new ATOM 0 HB3 ALA A 460 8.459 -1.782 -4.777 1.00 1.00 H new ATOM 221 N ILE A 461 7.571 0.722 -6.632 1.00 1.00 N ATOM 222 CA ILE A 461 7.069 2.072 -6.420 1.00 1.00 C ATOM 223 C ILE A 461 6.358 2.581 -7.670 1.00 1.00 C ATOM 224 O ILE A 461 5.187 2.956 -7.621 1.00 1.00 O ATOM 225 CB ILE A 461 8.223 3.016 -6.073 1.00 1.00 C ATOM 226 CG1 ILE A 461 8.771 2.669 -4.684 1.00 1.00 C ATOM 227 CG2 ILE A 461 7.714 4.457 -6.072 1.00 1.00 C ATOM 228 CD1 ILE A 461 9.353 1.253 -4.692 1.00 1.00 C ATOM 0 H ILE A 461 8.537 0.671 -6.955 1.00 1.00 H new ATOM 0 HA ILE A 461 6.360 2.046 -5.592 1.00 1.00 H new ATOM 0 HB ILE A 461 9.016 2.907 -6.813 1.00 1.00 H new ATOM 0 HG12 ILE A 461 9.540 3.386 -4.398 1.00 1.00 H new ATOM 0 HG13 ILE A 461 7.976 2.741 -3.942 1.00 1.00 H new ATOM 0 HG21 ILE A 461 8.533 5.132 -5.825 1.00 1.00 H new ATOM 0 HG22 ILE A 461 7.324 4.706 -7.059 1.00 1.00 H new ATOM 0 HG23 ILE A 461 6.921 4.562 -5.331 1.00 1.00 H new ATOM 0 HD11 ILE A 461 9.741 1.013 -3.702 1.00 1.00 H new ATOM 0 HD12 ILE A 461 8.573 0.540 -4.959 1.00 1.00 H new ATOM 0 HD13 ILE A 461 10.161 1.196 -5.421 1.00 1.00 H new ATOM 240 N ALA A 462 7.076 2.590 -8.788 1.00 1.00 N ATOM 241 CA ALA A 462 6.507 3.055 -10.046 1.00 1.00 C ATOM 242 C ALA A 462 5.118 2.466 -10.259 1.00 1.00 C ATOM 243 O ALA A 462 4.215 3.143 -10.752 1.00 1.00 O ATOM 244 CB ALA A 462 7.417 2.655 -11.209 1.00 1.00 C ATOM 0 H ALA A 462 8.047 2.283 -8.848 1.00 1.00 H new ATOM 0 HA ALA A 462 6.424 4.141 -10.005 1.00 1.00 H new ATOM 0 HB1 ALA A 462 6.985 3.006 -12.146 1.00 1.00 H new ATOM 0 HB2 ALA A 462 8.401 3.104 -11.072 1.00 1.00 H new ATOM 0 HB3 ALA A 462 7.514 1.570 -11.238 1.00 1.00 H new ATOM 250 N PHE A 463 4.951 1.202 -9.887 1.00 1.00 N ATOM 251 CA PHE A 463 3.665 0.534 -10.042 1.00 1.00 C ATOM 252 C PHE A 463 2.682 1.019 -8.982 1.00 1.00 C ATOM 253 O PHE A 463 1.484 1.139 -9.240 1.00 1.00 O ATOM 254 CB PHE A 463 3.844 -0.981 -9.924 1.00 1.00 C ATOM 255 CG PHE A 463 2.908 -1.518 -8.869 1.00 1.00 C ATOM 256 CD1 PHE A 463 1.545 -1.665 -9.152 1.00 1.00 C ATOM 257 CD2 PHE A 463 3.402 -1.869 -7.607 1.00 1.00 C ATOM 258 CE1 PHE A 463 0.675 -2.164 -8.175 1.00 1.00 C ATOM 259 CE2 PHE A 463 2.535 -2.368 -6.629 1.00 1.00 C ATOM 260 CZ PHE A 463 1.171 -2.516 -6.913 1.00 1.00 C ATOM 0 H PHE A 463 5.685 0.623 -9.479 1.00 1.00 H new ATOM 0 HA PHE A 463 3.267 0.774 -11.028 1.00 1.00 H new ATOM 0 HB2 PHE A 463 3.640 -1.458 -10.883 1.00 1.00 H new ATOM 0 HB3 PHE A 463 4.876 -1.217 -9.664 1.00 1.00 H new ATOM 0 HD1 PHE A 463 1.164 -1.393 -10.125 1.00 1.00 H new ATOM 0 HD2 PHE A 463 4.453 -1.754 -7.388 1.00 1.00 H new ATOM 0 HE1 PHE A 463 -0.376 -2.277 -8.394 1.00 1.00 H new ATOM 0 HE2 PHE A 463 2.917 -2.639 -5.656 1.00 1.00 H new ATOM 0 HZ PHE A 463 0.501 -2.902 -6.158 1.00 1.00 H new ATOM 270 N SER A 464 3.197 1.296 -7.789 1.00 1.00 N ATOM 271 CA SER A 464 2.358 1.770 -6.697 1.00 1.00 C ATOM 272 C SER A 464 1.842 3.176 -6.987 1.00 1.00 C ATOM 273 O SER A 464 0.972 3.688 -6.283 1.00 1.00 O ATOM 274 CB SER A 464 3.153 1.777 -5.391 1.00 1.00 C ATOM 275 OG SER A 464 4.122 2.817 -5.438 1.00 1.00 O ATOM 0 H SER A 464 4.185 1.201 -7.555 1.00 1.00 H new ATOM 0 HA SER A 464 1.507 1.095 -6.601 1.00 1.00 H new ATOM 0 HB2 SER A 464 2.483 1.926 -4.544 1.00 1.00 H new ATOM 0 HB3 SER A 464 3.642 0.814 -5.244 1.00 1.00 H new ATOM 0 HG SER A 464 4.309 3.048 -6.372 1.00 1.00 H new ATOM 281 N LEU A 465 2.388 3.795 -8.031 1.00 1.00 N ATOM 282 CA LEU A 465 1.977 5.144 -8.407 1.00 1.00 C ATOM 283 C LEU A 465 0.737 5.095 -9.296 1.00 1.00 C ATOM 284 O LEU A 465 -0.348 5.509 -8.887 1.00 1.00 O ATOM 285 CB LEU A 465 3.115 5.845 -9.156 1.00 1.00 C ATOM 286 CG LEU A 465 3.827 6.837 -8.228 1.00 1.00 C ATOM 287 CD1 LEU A 465 2.892 7.999 -7.883 1.00 1.00 C ATOM 288 CD2 LEU A 465 4.247 6.120 -6.941 1.00 1.00 C ATOM 0 H LEU A 465 3.109 3.388 -8.626 1.00 1.00 H new ATOM 0 HA LEU A 465 1.741 5.700 -7.500 1.00 1.00 H new ATOM 0 HB2 LEU A 465 3.826 5.106 -9.525 1.00 1.00 H new ATOM 0 HB3 LEU A 465 2.719 6.369 -10.026 1.00 1.00 H new ATOM 0 HG LEU A 465 4.709 7.229 -8.735 1.00 1.00 H new ATOM 0 HD11 LEU A 465 3.407 8.697 -7.224 1.00 1.00 H new ATOM 0 HD12 LEU A 465 2.598 8.513 -8.798 1.00 1.00 H new ATOM 0 HD13 LEU A 465 2.004 7.615 -7.381 1.00 1.00 H new ATOM 0 HD21 LEU A 465 4.753 6.824 -6.281 1.00 1.00 H new ATOM 0 HD22 LEU A 465 3.364 5.724 -6.440 1.00 1.00 H new ATOM 0 HD23 LEU A 465 4.924 5.301 -7.185 1.00 1.00 H new ATOM 300 N GLY A 466 0.909 4.590 -10.514 1.00 1.00 N ATOM 301 CA GLY A 466 -0.202 4.495 -11.454 1.00 1.00 C ATOM 302 C GLY A 466 -1.286 3.559 -10.929 1.00 1.00 C ATOM 303 O GLY A 466 -2.291 3.322 -11.598 1.00 1.00 O ATOM 0 H GLY A 466 1.799 4.243 -10.871 1.00 1.00 H new ATOM 0 HA2 GLY A 466 -0.624 5.485 -11.625 1.00 1.00 H new ATOM 0 HA3 GLY A 466 0.161 4.133 -12.416 1.00 1.00 H new ATOM 307 N TYR A 467 -1.072 3.023 -9.731 1.00 1.00 N ATOM 308 CA TYR A 467 -2.037 2.111 -9.130 1.00 1.00 C ATOM 309 C TYR A 467 -3.050 2.876 -8.282 1.00 1.00 C ATOM 310 O TYR A 467 -4.231 2.524 -8.242 1.00 1.00 O ATOM 311 CB TYR A 467 -1.310 1.087 -8.257 1.00 1.00 C ATOM 312 CG TYR A 467 -2.210 0.655 -7.123 1.00 1.00 C ATOM 313 CD1 TYR A 467 -3.266 -0.231 -7.367 1.00 1.00 C ATOM 314 CD2 TYR A 467 -1.989 1.142 -5.828 1.00 1.00 C ATOM 315 CE1 TYR A 467 -4.100 -0.631 -6.317 1.00 1.00 C ATOM 316 CE2 TYR A 467 -2.823 0.741 -4.779 1.00 1.00 C ATOM 317 CZ TYR A 467 -3.879 -0.146 -5.022 1.00 1.00 C ATOM 318 OH TYR A 467 -4.701 -0.541 -3.988 1.00 1.00 O ATOM 0 H TYR A 467 -0.245 3.203 -9.162 1.00 1.00 H new ATOM 0 HA TYR A 467 -2.569 1.598 -9.931 1.00 1.00 H new ATOM 0 HB2 TYR A 467 -1.023 0.223 -8.856 1.00 1.00 H new ATOM 0 HB3 TYR A 467 -0.391 1.519 -7.861 1.00 1.00 H new ATOM 0 HD1 TYR A 467 -3.437 -0.606 -8.365 1.00 1.00 H new ATOM 0 HD2 TYR A 467 -1.175 1.827 -5.640 1.00 1.00 H new ATOM 0 HE1 TYR A 467 -4.915 -1.314 -6.505 1.00 1.00 H new ATOM 0 HE2 TYR A 467 -2.652 1.116 -3.781 1.00 1.00 H new ATOM 0 HH TYR A 467 -4.409 -0.113 -3.156 1.00 1.00 H new ATOM 328 N LEU A 468 -2.582 3.916 -7.600 1.00 1.00 N ATOM 329 CA LEU A 468 -3.456 4.718 -6.752 1.00 1.00 C ATOM 330 C LEU A 468 -4.530 5.413 -7.583 1.00 1.00 C ATOM 331 O LEU A 468 -5.683 4.983 -7.611 1.00 1.00 O ATOM 332 CB LEU A 468 -2.636 5.767 -5.997 1.00 1.00 C ATOM 333 CG LEU A 468 -1.561 5.076 -5.153 1.00 1.00 C ATOM 334 CD1 LEU A 468 -0.359 6.007 -4.997 1.00 1.00 C ATOM 335 CD2 LEU A 468 -2.131 4.743 -3.772 1.00 1.00 C ATOM 0 H LEU A 468 -1.609 4.222 -7.617 1.00 1.00 H new ATOM 0 HA LEU A 468 -3.942 4.052 -6.039 1.00 1.00 H new ATOM 0 HB2 LEU A 468 -2.171 6.455 -6.703 1.00 1.00 H new ATOM 0 HB3 LEU A 468 -3.289 6.360 -5.357 1.00 1.00 H new ATOM 0 HG LEU A 468 -1.247 4.157 -5.647 1.00 1.00 H new ATOM 0 HD11 LEU A 468 0.406 5.516 -4.396 1.00 1.00 H new ATOM 0 HD12 LEU A 468 0.048 6.244 -5.980 1.00 1.00 H new ATOM 0 HD13 LEU A 468 -0.673 6.927 -4.503 1.00 1.00 H new ATOM 0 HD21 LEU A 468 -1.366 4.251 -3.171 1.00 1.00 H new ATOM 0 HD22 LEU A 468 -2.446 5.662 -3.277 1.00 1.00 H new ATOM 0 HD23 LEU A 468 -2.988 4.079 -3.883 1.00 1.00 H new ATOM 347 N LEU A 469 -4.144 6.494 -8.255 1.00 1.00 N ATOM 348 CA LEU A 469 -5.083 7.245 -9.081 1.00 1.00 C ATOM 349 C LEU A 469 -5.950 6.300 -9.904 1.00 1.00 C ATOM 350 O LEU A 469 -7.019 6.679 -10.382 1.00 1.00 O ATOM 351 CB LEU A 469 -4.322 8.187 -10.015 1.00 1.00 C ATOM 352 CG LEU A 469 -3.378 7.376 -10.906 1.00 1.00 C ATOM 353 CD1 LEU A 469 -3.971 7.268 -12.312 1.00 1.00 C ATOM 354 CD2 LEU A 469 -2.021 8.078 -10.982 1.00 1.00 C ATOM 0 H LEU A 469 -3.195 6.867 -8.244 1.00 1.00 H new ATOM 0 HA LEU A 469 -5.727 7.829 -8.423 1.00 1.00 H new ATOM 0 HB2 LEU A 469 -5.024 8.751 -10.630 1.00 1.00 H new ATOM 0 HB3 LEU A 469 -3.754 8.913 -9.432 1.00 1.00 H new ATOM 0 HG LEU A 469 -3.251 6.378 -10.486 1.00 1.00 H new ATOM 0 HD11 LEU A 469 -3.299 6.691 -12.947 1.00 1.00 H new ATOM 0 HD12 LEU A 469 -4.939 6.770 -12.261 1.00 1.00 H new ATOM 0 HD13 LEU A 469 -4.098 8.266 -12.731 1.00 1.00 H new ATOM 0 HD21 LEU A 469 -1.348 7.501 -11.616 1.00 1.00 H new ATOM 0 HD22 LEU A 469 -2.150 9.075 -11.403 1.00 1.00 H new ATOM 0 HD23 LEU A 469 -1.596 8.158 -9.981 1.00 1.00 H new ATOM 366 N ASP A 470 -5.482 5.070 -10.063 1.00 1.00 N ATOM 367 CA ASP A 470 -6.222 4.075 -10.830 1.00 1.00 C ATOM 368 C ASP A 470 -7.295 3.422 -9.966 1.00 1.00 C ATOM 369 O ASP A 470 -8.417 3.197 -10.418 1.00 1.00 O ATOM 370 CB ASP A 470 -5.263 3.005 -11.354 1.00 1.00 C ATOM 371 CG ASP A 470 -4.761 3.389 -12.742 1.00 1.00 C ATOM 372 OD1 ASP A 470 -4.440 4.551 -12.934 1.00 1.00 O ATOM 373 OD2 ASP A 470 -4.708 2.516 -13.592 1.00 1.00 O ATOM 0 H ASP A 470 -4.599 4.738 -9.674 1.00 1.00 H new ATOM 0 HA ASP A 470 -6.705 4.574 -11.670 1.00 1.00 H new ATOM 0 HB2 ASP A 470 -4.420 2.894 -10.671 1.00 1.00 H new ATOM 0 HB3 ASP A 470 -5.769 2.040 -11.395 1.00 1.00 H new ATOM 378 N LYS A 471 -6.940 3.122 -8.719 1.00 1.00 N ATOM 379 CA LYS A 471 -7.877 2.495 -7.793 1.00 1.00 C ATOM 380 C LYS A 471 -8.335 3.495 -6.736 1.00 1.00 C ATOM 381 O LYS A 471 -9.529 3.757 -6.592 1.00 1.00 O ATOM 382 CB LYS A 471 -7.214 1.298 -7.112 1.00 1.00 C ATOM 383 CG LYS A 471 -6.856 0.245 -8.165 1.00 1.00 C ATOM 384 CD LYS A 471 -7.556 -1.073 -7.826 1.00 1.00 C ATOM 385 CE LYS A 471 -7.196 -2.125 -8.876 1.00 1.00 C ATOM 386 NZ LYS A 471 -7.841 -1.774 -10.173 1.00 1.00 N ATOM 0 H LYS A 471 -6.015 3.302 -8.329 1.00 1.00 H new ATOM 0 HA LYS A 471 -8.746 2.157 -8.357 1.00 1.00 H new ATOM 0 HB2 LYS A 471 -6.317 1.618 -6.583 1.00 1.00 H new ATOM 0 HB3 LYS A 471 -7.887 0.870 -6.369 1.00 1.00 H new ATOM 0 HG2 LYS A 471 -7.160 0.587 -9.154 1.00 1.00 H new ATOM 0 HG3 LYS A 471 -5.776 0.098 -8.196 1.00 1.00 H new ATOM 0 HD2 LYS A 471 -7.254 -1.414 -6.836 1.00 1.00 H new ATOM 0 HD3 LYS A 471 -8.636 -0.927 -7.797 1.00 1.00 H new ATOM 0 HE2 LYS A 471 -6.114 -2.177 -8.998 1.00 1.00 H new ATOM 0 HE3 LYS A 471 -7.527 -3.110 -8.548 1.00 1.00 H new ATOM 0 HZ1 LYS A 471 -7.845 -2.607 -10.795 1.00 1.00 H new ATOM 0 HZ2 LYS A 471 -8.819 -1.465 -10.002 1.00 1.00 H new ATOM 0 HZ3 LYS A 471 -7.310 -1.004 -10.628 1.00 1.00 H new ATOM 400 N LYS A 472 -7.379 4.050 -6.000 1.00 1.00 N ATOM 401 CA LYS A 472 -7.695 5.020 -4.958 1.00 1.00 C ATOM 402 C LYS A 472 -8.674 6.067 -5.480 1.00 1.00 C ATOM 403 O LYS A 472 -8.516 6.569 -6.594 1.00 1.00 O ATOM 404 CB LYS A 472 -6.415 5.707 -4.477 1.00 1.00 C ATOM 405 CG LYS A 472 -6.601 6.181 -3.035 1.00 1.00 C ATOM 406 CD LYS A 472 -6.178 5.068 -2.074 1.00 1.00 C ATOM 407 CE LYS A 472 -6.748 5.350 -0.683 1.00 1.00 C ATOM 408 NZ LYS A 472 -7.968 4.521 -0.469 1.00 1.00 N ATOM 0 H LYS A 472 -6.385 3.847 -6.104 1.00 1.00 H new ATOM 0 HA LYS A 472 -8.157 4.492 -4.124 1.00 1.00 H new ATOM 0 HB2 LYS A 472 -5.574 5.016 -4.538 1.00 1.00 H new ATOM 0 HB3 LYS A 472 -6.180 6.554 -5.122 1.00 1.00 H new ATOM 0 HG2 LYS A 472 -6.006 7.077 -2.856 1.00 1.00 H new ATOM 0 HG3 LYS A 472 -7.643 6.450 -2.861 1.00 1.00 H new ATOM 0 HD2 LYS A 472 -6.536 4.104 -2.437 1.00 1.00 H new ATOM 0 HD3 LYS A 472 -5.091 5.007 -2.027 1.00 1.00 H new ATOM 0 HE2 LYS A 472 -6.003 5.124 0.080 1.00 1.00 H new ATOM 0 HE3 LYS A 472 -6.992 6.408 -0.586 1.00 1.00 H new ATOM 0 HZ1 LYS A 472 -8.356 4.712 0.477 1.00 1.00 H new ATOM 0 HZ2 LYS A 472 -8.679 4.758 -1.190 1.00 1.00 H new ATOM 0 HZ3 LYS A 472 -7.721 3.514 -0.545 1.00 1.00 H new HETATM 422 N NH2 A 473 -9.682 6.430 -4.737 1.00 1.00 N TER 425 NH2 A 473