USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 389 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 Set 1.1: A 8 LYS NZ :NH3+ 149:sc= 0.417 (180deg=0) USER MOD Set 1.2: B 9 ASN : amide:sc= -1.48 K(o=-1.1,f=-3.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0184 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -155:sc= -0.0496 (180deg=-0.444) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot 125:sc= 0.326 USER MOD Single : B 6 THR OG1 : rot 99:sc= 0.559 USER MOD Single : B 8 HIS : no HD1:sc= -0.012 X(o=-0.012,f=-0.14) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= 0.0433 USER MOD Single : B 16 HIS : no HD1:sc= -1 X(o=-1,f=-1.1) USER MOD Single : B 22 ASN :FLIP amide:sc= -3.94! C(o=-5.4!,f=-3.9!) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 4.327 -0.489 -2.569 1.00 13.41 N ATOM 18 CA ALA A 2 5.680 -0.272 -2.073 1.00 52.42 C ATOM 19 C ALA A 2 6.562 0.360 -3.142 1.00 41.15 C ATOM 20 O ALA A 2 7.432 -0.298 -3.713 1.00 74.40 O ATOM 21 CB ALA A 2 6.284 -1.585 -1.597 1.00 54.34 C ATOM 0 HA ALA A 2 5.625 0.417 -1.231 1.00 52.42 H new ATOM 0 HB1 ALA A 2 7.295 -1.408 -1.229 1.00 54.34 H new ATOM 0 HB2 ALA A 2 5.672 -1.997 -0.794 1.00 54.34 H new ATOM 0 HB3 ALA A 2 6.318 -2.292 -2.426 1.00 54.34 H new ATOM 27 N ARG A 3 6.333 1.643 -3.410 1.00 33.15 N ATOM 28 CA ARG A 3 7.106 2.364 -4.413 1.00 73.43 C ATOM 29 C ARG A 3 7.918 3.486 -3.771 1.00 31.15 C ATOM 30 O ARG A 3 8.869 3.995 -4.362 1.00 61.11 O ATOM 31 CB ARG A 3 6.180 2.939 -5.486 1.00 33.51 C ATOM 32 CG ARG A 3 4.832 3.391 -4.947 1.00 73.33 C ATOM 33 CD ARG A 3 3.793 2.285 -5.051 1.00 73.42 C ATOM 34 NE ARG A 3 2.567 2.744 -5.697 1.00 32.31 N ATOM 35 CZ ARG A 3 1.635 1.925 -6.171 1.00 75.45 C ATOM 36 NH1 ARG A 3 1.788 0.611 -6.070 1.00 3.43 N ATOM 37 NH2 ARG A 3 0.546 2.419 -6.746 1.00 72.11 N ATOM 0 H ARG A 3 5.618 2.203 -2.946 1.00 33.15 H new ATOM 0 HA ARG A 3 7.796 1.660 -4.878 1.00 73.43 H new ATOM 0 HB2 ARG A 3 6.673 3.785 -5.964 1.00 33.51 H new ATOM 0 HB3 ARG A 3 6.020 2.186 -6.257 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.938 3.695 -3.906 1.00 73.33 H new ATOM 0 HG3 ARG A 3 4.491 4.265 -5.502 1.00 73.33 H new ATOM 0 HD2 ARG A 3 4.208 1.449 -5.614 1.00 73.42 H new ATOM 0 HD3 ARG A 3 3.559 1.912 -4.054 1.00 73.42 H new ATOM 0 HE ARG A 3 2.418 3.749 -5.789 1.00 32.31 H new ATOM 0 HH11 ARG A 3 2.623 0.227 -5.627 1.00 3.43 H new ATOM 0 HH12 ARG A 3 1.071 -0.016 -6.435 1.00 3.43 H new ATOM 0 HH21 ARG A 3 0.424 3.429 -6.824 1.00 72.11 H new ATOM 0 HH22 ARG A 3 -0.169 1.789 -7.110 1.00 72.11 H new ATOM 51 N GLY A 4 7.533 3.867 -2.557 1.00 70.31 N ATOM 52 CA GLY A 4 8.233 4.927 -1.855 1.00 10.21 C ATOM 53 C GLY A 4 9.554 4.461 -1.273 1.00 52.02 C ATOM 54 O GLY A 4 10.353 5.272 -0.806 1.00 44.44 O ATOM 0 H GLY A 4 6.749 3.461 -2.047 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.413 5.756 -2.540 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.600 5.308 -1.053 1.00 10.21 H new ATOM 58 N TRP A 5 9.783 3.154 -1.301 1.00 61.33 N ATOM 59 CA TRP A 5 11.016 2.583 -0.771 1.00 33.41 C ATOM 60 C TRP A 5 11.799 1.866 -1.866 1.00 33.12 C ATOM 61 O TRP A 5 12.961 1.507 -1.677 1.00 2.53 O ATOM 62 CB TRP A 5 10.703 1.610 0.368 1.00 62.22 C ATOM 63 CG TRP A 5 10.640 2.270 1.712 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.568 3.610 1.964 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.646 1.620 2.987 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.529 3.833 3.320 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.575 2.628 3.970 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.701 0.285 3.396 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.560 2.340 5.331 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.686 0.000 4.748 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.615 1.024 5.703 1.00 51.44 C ATOM 0 H TRP A 5 9.132 2.469 -1.685 1.00 61.33 H new ATOM 0 HA TRP A 5 11.628 3.398 -0.386 1.00 33.41 H new ATOM 0 HB2 TRP A 5 9.750 1.120 0.167 1.00 62.22 H new ATOM 0 HB3 TRP A 5 11.464 0.830 0.389 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.545 4.382 1.209 1.00 13.45 H new ATOM 0 HE1 TRP A 5 10.475 4.747 3.769 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.754 -0.511 2.668 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.507 3.127 6.068 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.730 -1.029 5.074 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.603 0.769 6.753 1.00 51.44 H new ATOM 82 N LYS A 6 11.156 1.662 -3.010 1.00 3.24 N ATOM 83 CA LYS A 6 11.793 0.990 -4.136 1.00 74.20 C ATOM 84 C LYS A 6 11.961 1.944 -5.314 1.00 31.32 C ATOM 85 O LYS A 6 13.040 2.035 -5.902 1.00 13.24 O ATOM 86 CB LYS A 6 10.967 -0.225 -4.566 1.00 2.44 C ATOM 87 CG LYS A 6 11.357 -0.776 -5.926 1.00 34.54 C ATOM 88 CD LYS A 6 10.308 -0.457 -6.979 1.00 53.31 C ATOM 89 CE LYS A 6 9.549 -1.704 -7.405 1.00 14.41 C ATOM 90 NZ LYS A 6 10.352 -2.554 -8.327 1.00 55.14 N ATOM 0 H LYS A 6 10.194 1.953 -3.182 1.00 3.24 H new ATOM 0 HA LYS A 6 12.780 0.656 -3.816 1.00 74.20 H new ATOM 0 HB2 LYS A 6 11.078 -1.011 -3.820 1.00 2.44 H new ATOM 0 HB3 LYS A 6 9.913 0.051 -4.584 1.00 2.44 H new ATOM 0 HG2 LYS A 6 12.316 -0.356 -6.228 1.00 34.54 H new ATOM 0 HG3 LYS A 6 11.489 -1.856 -5.858 1.00 34.54 H new ATOM 0 HD2 LYS A 6 9.608 0.280 -6.585 1.00 53.31 H new ATOM 0 HD3 LYS A 6 10.788 -0.007 -7.848 1.00 53.31 H new ATOM 0 HE2 LYS A 6 9.277 -2.283 -6.522 1.00 14.41 H new ATOM 0 HE3 LYS A 6 8.620 -1.414 -7.895 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 9.800 -3.394 -8.594 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 10.591 -2.010 -9.181 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 11.227 -2.852 -7.851 1.00 55.14 H new ATOM 104 N ARG A 7 10.891 2.655 -5.653 1.00 32.10 N ATOM 105 CA ARG A 7 10.922 3.604 -6.760 1.00 51.12 C ATOM 106 C ARG A 7 11.520 4.936 -6.318 1.00 71.40 C ATOM 107 O ARG A 7 12.423 5.469 -6.964 1.00 64.12 O ATOM 108 CB ARG A 7 9.512 3.822 -7.312 1.00 61.24 C ATOM 109 CG ARG A 7 8.769 2.531 -7.614 1.00 52.05 C ATOM 110 CD ARG A 7 7.497 2.792 -8.404 1.00 72.13 C ATOM 111 NE ARG A 7 6.670 1.593 -8.522 1.00 54.44 N ATOM 112 CZ ARG A 7 5.583 1.524 -9.282 1.00 23.54 C ATOM 113 NH1 ARG A 7 5.193 2.576 -9.987 1.00 13.44 N ATOM 114 NH2 ARG A 7 4.883 0.397 -9.338 1.00 31.51 N ATOM 0 H ARG A 7 9.991 2.592 -5.177 1.00 32.10 H new ATOM 0 HA ARG A 7 11.552 3.187 -7.546 1.00 51.12 H new ATOM 0 HB2 ARG A 7 8.935 4.403 -6.592 1.00 61.24 H new ATOM 0 HB3 ARG A 7 9.576 4.416 -8.224 1.00 61.24 H new ATOM 0 HG2 ARG A 7 9.417 1.860 -8.178 1.00 52.05 H new ATOM 0 HG3 ARG A 7 8.522 2.025 -6.681 1.00 52.05 H new ATOM 0 HD2 ARG A 7 6.924 3.581 -7.918 1.00 72.13 H new ATOM 0 HD3 ARG A 7 7.756 3.153 -9.399 1.00 72.13 H new ATOM 0 HE ARG A 7 6.942 0.765 -7.992 1.00 54.44 H new ATOM 0 HH11 ARG A 7 5.728 3.443 -9.947 1.00 13.44 H new ATOM 0 HH12 ARG A 7 4.358 2.518 -10.569 1.00 13.44 H new ATOM 0 HH21 ARG A 7 5.180 -0.415 -8.797 1.00 31.51 H new ATOM 0 HH22 ARG A 7 4.048 0.344 -9.922 1.00 31.51 H new ATOM 128 N LYS A 8 11.008 5.470 -5.214 1.00 52.25 N ATOM 129 CA LYS A 8 11.491 6.740 -4.684 1.00 52.20 C ATOM 130 C LYS A 8 13.012 6.739 -4.567 1.00 54.05 C ATOM 131 O LYS A 8 13.702 7.422 -5.325 1.00 5.32 O ATOM 132 CB LYS A 8 10.865 7.016 -3.315 1.00 32.22 C ATOM 133 CG LYS A 8 9.728 8.023 -3.359 1.00 51.41 C ATOM 134 CD LYS A 8 8.646 7.600 -4.338 1.00 1.11 C ATOM 135 CE LYS A 8 7.256 7.808 -3.756 1.00 32.10 C ATOM 136 NZ LYS A 8 6.274 8.217 -4.799 1.00 63.32 N ATOM 0 H LYS A 8 10.259 5.043 -4.669 1.00 52.25 H new ATOM 0 HA LYS A 8 11.198 7.528 -5.377 1.00 52.20 H new ATOM 0 HB2 LYS A 8 10.494 6.079 -2.899 1.00 32.22 H new ATOM 0 HB3 LYS A 8 11.637 7.382 -2.638 1.00 32.22 H new ATOM 0 HG2 LYS A 8 9.297 8.131 -2.363 1.00 51.41 H new ATOM 0 HG3 LYS A 8 10.117 9.000 -3.645 1.00 51.41 H new ATOM 0 HD2 LYS A 8 8.745 8.172 -5.261 1.00 1.11 H new ATOM 0 HD3 LYS A 8 8.779 6.550 -4.598 1.00 1.11 H new ATOM 0 HE2 LYS A 8 6.919 6.886 -3.281 1.00 32.10 H new ATOM 0 HE3 LYS A 8 7.298 8.570 -2.978 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 5.331 7.858 -4.547 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 6.245 9.255 -4.861 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 6.560 7.824 -5.718 1.00 63.32 H new ATOM 150 N CYS A 9 13.527 5.967 -3.618 1.00 13.33 N ATOM 151 CA CYS A 9 14.967 5.876 -3.403 1.00 75.22 C ATOM 152 C CYS A 9 15.454 4.442 -3.579 1.00 63.21 C ATOM 153 O CYS A 9 15.077 3.537 -2.834 1.00 2.11 O ATOM 154 CB CYS A 9 15.328 6.383 -2.006 1.00 51.45 C ATOM 155 SG CYS A 9 16.769 7.475 -1.966 1.00 72.55 S ATOM 0 H CYS A 9 12.969 5.394 -2.984 1.00 13.33 H new ATOM 0 HA CYS A 9 15.461 6.501 -4.147 1.00 75.22 H new ATOM 0 HB2 CYS A 9 14.471 6.914 -1.591 1.00 51.45 H new ATOM 0 HB3 CYS A 9 15.516 5.527 -1.358 1.00 51.45 H new ATOM 0 HG CYS A 9 16.993 7.853 -0.743 1.00 72.55 H new ATOM 161 N PRO A 10 16.311 4.228 -4.588 1.00 12.51 N ATOM 162 CA PRO A 10 16.867 2.904 -4.887 1.00 1.22 C ATOM 163 C PRO A 10 17.851 2.435 -3.821 1.00 55.43 C ATOM 164 O PRO A 10 18.863 1.804 -4.130 1.00 32.12 O ATOM 165 CB PRO A 10 17.585 3.114 -6.222 1.00 10.31 C ATOM 166 CG PRO A 10 17.917 4.566 -6.250 1.00 12.21 C ATOM 167 CD PRO A 10 16.803 5.260 -5.514 1.00 74.31 C ATOM 0 HA PRO A 10 16.095 2.135 -4.919 1.00 1.22 H new ATOM 0 HB2 PRO A 10 18.484 2.501 -6.289 1.00 10.31 H new ATOM 0 HB3 PRO A 10 16.948 2.837 -7.062 1.00 10.31 H new ATOM 0 HG2 PRO A 10 18.878 4.756 -5.772 1.00 12.21 H new ATOM 0 HG3 PRO A 10 17.993 4.929 -7.275 1.00 12.21 H new ATOM 0 HD2 PRO A 10 17.161 6.141 -4.981 1.00 74.31 H new ATOM 0 HD3 PRO A 10 16.020 5.596 -6.194 1.00 74.31 H new ATOM 175 N LEU A 11 17.549 2.746 -2.565 1.00 64.02 N ATOM 176 CA LEU A 11 18.408 2.356 -1.453 1.00 14.22 C ATOM 177 C LEU A 11 17.723 1.313 -0.575 1.00 21.33 C ATOM 178 O LEU A 11 18.376 0.607 0.194 1.00 21.30 O ATOM 179 CB LEU A 11 18.778 3.581 -0.614 1.00 11.33 C ATOM 180 CG LEU A 11 19.598 4.658 -1.323 1.00 2.44 C ATOM 181 CD1 LEU A 11 19.758 5.881 -0.433 1.00 43.10 C ATOM 182 CD2 LEU A 11 20.958 4.111 -1.732 1.00 20.43 C ATOM 0 H LEU A 11 16.716 3.267 -2.292 1.00 64.02 H new ATOM 0 HA LEU A 11 19.317 1.917 -1.865 1.00 14.22 H new ATOM 0 HB2 LEU A 11 17.858 4.036 -0.247 1.00 11.33 H new ATOM 0 HB3 LEU A 11 19.337 3.243 0.259 1.00 11.33 H new ATOM 0 HG LEU A 11 19.064 4.959 -2.224 1.00 2.44 H new ATOM 0 HD11 LEU A 11 20.345 6.637 -0.955 1.00 43.10 H new ATOM 0 HD12 LEU A 11 18.775 6.287 -0.192 1.00 43.10 H new ATOM 0 HD13 LEU A 11 20.269 5.597 0.487 1.00 43.10 H new ATOM 0 HD21 LEU A 11 21.528 4.892 -2.235 1.00 20.43 H new ATOM 0 HD22 LEU A 11 21.499 3.781 -0.845 1.00 20.43 H new ATOM 0 HD23 LEU A 11 20.822 3.267 -2.409 1.00 20.43 H new ATOM 194 N PHE A 12 16.403 1.219 -0.699 1.00 11.02 N ATOM 195 CA PHE A 12 15.629 0.261 0.082 1.00 34.33 C ATOM 196 C PHE A 12 15.068 -0.842 -0.812 1.00 45.21 C ATOM 197 O PHE A 12 14.712 -1.919 -0.337 1.00 24.04 O ATOM 198 CB PHE A 12 14.488 0.970 0.813 1.00 13.34 C ATOM 199 CG PHE A 12 14.439 0.668 2.284 1.00 4.12 C ATOM 200 CD1 PHE A 12 13.765 -0.448 2.753 1.00 2.30 C ATOM 201 CD2 PHE A 12 15.065 1.501 3.196 1.00 65.34 C ATOM 202 CE1 PHE A 12 13.718 -0.730 4.106 1.00 11.25 C ATOM 203 CE2 PHE A 12 15.023 1.225 4.550 1.00 3.54 C ATOM 204 CZ PHE A 12 14.348 0.110 5.005 1.00 51.12 C ATOM 0 H PHE A 12 15.847 1.794 -1.332 1.00 11.02 H new ATOM 0 HA PHE A 12 16.294 -0.193 0.816 1.00 34.33 H new ATOM 0 HB2 PHE A 12 14.592 2.046 0.674 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.540 0.680 0.359 1.00 13.34 H new ATOM 0 HD1 PHE A 12 13.270 -1.106 2.053 1.00 2.30 H new ATOM 0 HD2 PHE A 12 15.592 2.376 2.846 1.00 65.34 H new ATOM 0 HE1 PHE A 12 13.191 -1.604 4.459 1.00 11.25 H new ATOM 0 HE2 PHE A 12 15.518 1.881 5.251 1.00 3.54 H new ATOM 0 HZ PHE A 12 14.312 -0.106 6.063 1.00 51.12 H new ATOM 214 N GLY A 13 14.992 -0.562 -2.110 1.00 14.50 N ATOM 215 CA GLY A 13 14.473 -1.539 -3.050 1.00 33.21 C ATOM 216 C GLY A 13 15.487 -1.915 -4.113 1.00 74.54 C ATOM 217 O GLY A 13 16.095 -2.984 -4.051 1.00 14.33 O ATOM 0 H GLY A 13 15.280 0.323 -2.527 1.00 14.50 H new ATOM 0 HA2 GLY A 13 14.170 -2.435 -2.508 1.00 33.21 H new ATOM 0 HA3 GLY A 13 13.580 -1.139 -3.529 1.00 33.21 H new ATOM 221 N LYS A 14 15.668 -1.036 -5.092 1.00 41.12 N ATOM 222 CA LYS A 14 16.614 -1.281 -6.176 1.00 51.14 C ATOM 223 C LYS A 14 17.974 -1.696 -5.626 1.00 23.01 C ATOM 224 O LYS A 14 18.485 -2.767 -5.951 1.00 54.32 O ATOM 225 CB LYS A 14 16.762 -0.029 -7.043 1.00 62.33 C ATOM 226 CG LYS A 14 17.011 -0.331 -8.510 1.00 44.41 C ATOM 227 CD LYS A 14 16.165 0.551 -9.413 1.00 60.34 C ATOM 228 CE LYS A 14 16.964 1.729 -9.948 1.00 14.15 C ATOM 229 NZ LYS A 14 16.393 2.257 -11.218 1.00 25.52 N ATOM 0 H LYS A 14 15.172 -0.147 -5.158 1.00 41.12 H new ATOM 0 HA LYS A 14 16.226 -2.095 -6.788 1.00 51.14 H new ATOM 0 HB2 LYS A 14 15.858 0.574 -6.953 1.00 62.33 H new ATOM 0 HB3 LYS A 14 17.586 0.573 -6.660 1.00 62.33 H new ATOM 0 HG2 LYS A 14 18.066 -0.182 -8.739 1.00 44.41 H new ATOM 0 HG3 LYS A 14 16.787 -1.379 -8.710 1.00 44.41 H new ATOM 0 HD2 LYS A 14 15.783 -0.039 -10.246 1.00 60.34 H new ATOM 0 HD3 LYS A 14 15.301 0.918 -8.859 1.00 60.34 H new ATOM 0 HE2 LYS A 14 16.984 2.523 -9.201 1.00 14.15 H new ATOM 0 HE3 LYS A 14 17.996 1.422 -10.114 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 16.966 3.059 -11.549 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 16.397 1.507 -11.939 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 15.416 2.574 -11.054 1.00 25.52 H new ATOM 243 N GLY A 15 18.555 -0.841 -4.789 1.00 20.24 N ATOM 244 CA GLY A 15 19.851 -1.138 -4.206 1.00 62.31 C ATOM 245 C GLY A 15 19.739 -1.748 -2.823 1.00 61.43 C ATOM 246 O GLY A 15 20.619 -1.567 -1.984 1.00 13.30 O ATOM 0 H GLY A 15 18.151 0.052 -4.504 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.391 -1.823 -4.859 1.00 62.31 H new ATOM 0 HA3 GLY A 15 20.439 -0.222 -4.149 1.00 62.31 H new ATOM 250 N GLY A 16 18.651 -2.474 -2.585 1.00 32.43 N ATOM 251 CA GLY A 16 18.446 -3.100 -1.292 1.00 50.35 C ATOM 252 C GLY A 16 19.516 -4.122 -0.966 1.00 62.11 C ATOM 253 O GLY A 16 19.747 -4.439 0.200 1.00 73.03 O ATOM 0 H GLY A 16 17.908 -2.640 -3.264 1.00 32.43 H new ATOM 0 HA2 GLY A 16 18.433 -2.332 -0.518 1.00 50.35 H new ATOM 0 HA3 GLY A 16 17.469 -3.584 -1.277 1.00 50.35 H new ATOM 258 N LYS B 1 18.041 3.658 7.268 1.00 31.34 N ATOM 259 CA LYS B 1 17.735 4.614 6.212 1.00 44.14 C ATOM 260 C LYS B 1 16.384 4.308 5.574 1.00 65.23 C ATOM 261 O LYS B 1 16.313 3.874 4.423 1.00 5.03 O ATOM 262 CB LYS B 1 18.831 4.593 5.144 1.00 44.12 C ATOM 263 CG LYS B 1 20.237 4.546 5.717 1.00 74.30 C ATOM 264 CD LYS B 1 21.289 4.611 4.621 1.00 52.42 C ATOM 265 CE LYS B 1 21.984 5.965 4.596 1.00 64.04 C ATOM 266 NZ LYS B 1 23.167 5.963 3.693 1.00 31.23 N ATOM 0 H1 LYS B 1 18.699 4.090 7.948 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.164 3.389 7.758 1.00 31.34 H new ATOM 0 H3 LYS B 1 18.479 2.811 6.853 1.00 31.34 H new ATOM 0 HA LYS B 1 17.689 5.607 6.659 1.00 44.14 H new ATOM 0 HB2 LYS B 1 18.681 3.727 4.499 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.733 5.479 4.517 1.00 44.12 H new ATOM 0 HG2 LYS B 1 20.378 5.378 6.407 1.00 74.30 H new ATOM 0 HG3 LYS B 1 20.366 3.629 6.292 1.00 74.30 H new ATOM 0 HD2 LYS B 1 22.027 3.824 4.777 1.00 52.42 H new ATOM 0 HD3 LYS B 1 20.821 4.423 3.655 1.00 52.42 H new ATOM 0 HE2 LYS B 1 21.279 6.729 4.269 1.00 64.04 H new ATOM 0 HE3 LYS B 1 22.298 6.231 5.605 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 23.613 6.902 3.703 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 23.851 5.251 4.019 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 22.864 5.734 2.725 1.00 31.23 H new ATOM 280 N TYR B 2 15.314 4.537 6.327 1.00 75.14 N ATOM 281 CA TYR B 2 13.965 4.285 5.835 1.00 71.03 C ATOM 282 C TYR B 2 13.133 5.564 5.844 1.00 30.14 C ATOM 283 O TYR B 2 12.493 5.907 4.852 1.00 43.21 O ATOM 284 CB TYR B 2 13.282 3.213 6.686 1.00 75.24 C ATOM 285 CG TYR B 2 13.957 2.976 8.018 1.00 1.33 C ATOM 286 CD1 TYR B 2 13.699 3.800 9.106 1.00 52.52 C ATOM 287 CD2 TYR B 2 14.853 1.927 8.189 1.00 53.11 C ATOM 288 CE1 TYR B 2 14.314 3.589 10.324 1.00 52.33 C ATOM 289 CE2 TYR B 2 15.471 1.707 9.404 1.00 53.34 C ATOM 290 CZ TYR B 2 15.199 2.540 10.468 1.00 54.44 C ATOM 291 OH TYR B 2 15.813 2.325 11.681 1.00 12.44 O ATOM 0 H TYR B 2 15.355 4.897 7.281 1.00 75.14 H new ATOM 0 HA TYR B 2 14.041 3.930 4.807 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.246 3.505 6.860 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.260 2.277 6.128 1.00 75.24 H new ATOM 0 HD1 TYR B 2 13.005 4.620 8.997 1.00 52.52 H new ATOM 0 HD2 TYR B 2 15.069 1.273 7.357 1.00 53.11 H new ATOM 0 HE1 TYR B 2 14.104 4.241 11.159 1.00 52.33 H new ATOM 0 HE2 TYR B 2 16.164 0.887 9.520 1.00 53.34 H new ATOM 0 HH TYR B 2 16.405 1.547 11.615 1.00 12.44 H new ATOM 301 N GLU B 3 13.149 6.264 6.974 1.00 15.12 N ATOM 302 CA GLU B 3 12.397 7.506 7.113 1.00 51.41 C ATOM 303 C GLU B 3 12.742 8.480 5.991 1.00 1.44 C ATOM 304 O GLU B 3 11.855 9.058 5.363 1.00 53.22 O ATOM 305 CB GLU B 3 12.683 8.152 8.470 1.00 2.21 C ATOM 306 CG GLU B 3 14.165 8.318 8.765 1.00 13.10 C ATOM 307 CD GLU B 3 14.430 8.752 10.194 1.00 31.14 C ATOM 308 OE1 GLU B 3 13.618 9.530 10.737 1.00 20.33 O ATOM 309 OE2 GLU B 3 15.448 8.314 10.768 1.00 74.41 O ATOM 0 H GLU B 3 13.674 5.993 7.806 1.00 15.12 H new ATOM 0 HA GLU B 3 11.336 7.267 7.049 1.00 51.41 H new ATOM 0 HB2 GLU B 3 12.202 9.130 8.506 1.00 2.21 H new ATOM 0 HB3 GLU B 3 12.231 7.545 9.254 1.00 2.21 H new ATOM 0 HG2 GLU B 3 14.677 7.375 8.575 1.00 13.10 H new ATOM 0 HG3 GLU B 3 14.588 9.054 8.081 1.00 13.10 H new ATOM 316 N ILE B 4 14.036 8.656 5.745 1.00 62.15 N ATOM 317 CA ILE B 4 14.498 9.560 4.699 1.00 62.13 C ATOM 318 C ILE B 4 14.170 9.011 3.314 1.00 24.44 C ATOM 319 O ILE B 4 14.408 9.669 2.301 1.00 45.51 O ATOM 320 CB ILE B 4 16.016 9.803 4.796 1.00 62.42 C ATOM 321 CG1 ILE B 4 16.783 8.640 4.162 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.431 9.989 6.247 1.00 5.44 C ATOM 323 CD1 ILE B 4 16.469 7.299 4.786 1.00 14.42 C ATOM 0 H ILE B 4 14.783 8.185 6.256 1.00 62.15 H new ATOM 0 HA ILE B 4 13.976 10.506 4.845 1.00 62.13 H new ATOM 0 HB ILE B 4 16.258 10.714 4.249 1.00 62.42 H new ATOM 0 HG12 ILE B 4 16.551 8.600 3.098 1.00 73.21 H new ATOM 0 HG13 ILE B 4 17.853 8.831 4.248 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.506 10.160 6.299 1.00 5.44 H new ATOM 0 HG22 ILE B 4 15.907 10.847 6.668 1.00 5.44 H new ATOM 0 HG23 ILE B 4 16.178 9.094 6.815 1.00 5.44 H new ATOM 0 HD11 ILE B 4 17.048 6.521 4.288 1.00 14.42 H new ATOM 0 HD12 ILE B 4 16.727 7.321 5.845 1.00 14.42 H new ATOM 0 HD13 ILE B 4 15.406 7.087 4.676 1.00 14.42 H new ATOM 335 N THR B 5 13.619 7.802 3.279 1.00 4.24 N ATOM 336 CA THR B 5 13.256 7.165 2.019 1.00 23.03 C ATOM 337 C THR B 5 11.766 7.317 1.735 1.00 44.35 C ATOM 338 O THR B 5 11.339 7.309 0.580 1.00 1.32 O ATOM 339 CB THR B 5 13.616 5.666 2.023 1.00 35.34 C ATOM 340 OG1 THR B 5 15.018 5.501 2.266 1.00 65.03 O ATOM 341 CG2 THR B 5 13.246 5.018 0.698 1.00 21.53 C ATOM 0 H THR B 5 13.414 7.244 4.108 1.00 4.24 H new ATOM 0 HA THR B 5 13.825 7.666 1.236 1.00 23.03 H new ATOM 0 HB THR B 5 13.050 5.180 2.817 1.00 35.34 H new ATOM 0 HG1 THR B 5 15.149 4.914 3.040 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.509 3.961 0.724 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.174 5.121 0.529 1.00 21.53 H new ATOM 0 HG23 THR B 5 13.789 5.507 -0.111 1.00 21.53 H new ATOM 349 N THR B 6 10.978 7.455 2.795 1.00 63.53 N ATOM 350 CA THR B 6 9.535 7.609 2.660 1.00 43.54 C ATOM 351 C THR B 6 9.096 9.025 3.016 1.00 22.11 C ATOM 352 O THR B 6 7.942 9.398 2.807 1.00 50.31 O ATOM 353 CB THR B 6 8.777 6.609 3.553 1.00 64.24 C ATOM 354 OG1 THR B 6 7.385 6.944 3.592 1.00 44.33 O ATOM 355 CG2 THR B 6 9.342 6.610 4.967 1.00 74.41 C ATOM 0 H THR B 6 11.315 7.463 3.758 1.00 63.53 H new ATOM 0 HA THR B 6 9.293 7.409 1.616 1.00 43.54 H new ATOM 0 HB THR B 6 8.900 5.612 3.129 1.00 64.24 H new ATOM 0 HG1 THR B 6 6.894 6.376 2.962 1.00 44.33 H new ATOM 0 HG21 THR B 6 8.791 5.896 5.579 1.00 74.41 H new ATOM 0 HG22 THR B 6 10.394 6.327 4.939 1.00 74.41 H new ATOM 0 HG23 THR B 6 9.246 7.607 5.397 1.00 74.41 H new ATOM 363 N ILE B 7 10.025 9.809 3.553 1.00 34.42 N ATOM 364 CA ILE B 7 9.734 11.185 3.935 1.00 4.31 C ATOM 365 C ILE B 7 10.112 12.156 2.823 1.00 21.24 C ATOM 366 O ILE B 7 9.477 13.198 2.650 1.00 21.14 O ATOM 367 CB ILE B 7 10.479 11.581 5.223 1.00 44.31 C ATOM 368 CG1 ILE B 7 9.886 10.848 6.428 1.00 24.42 C ATOM 369 CG2 ILE B 7 10.418 13.087 5.430 1.00 73.41 C ATOM 370 CD1 ILE B 7 8.481 11.290 6.772 1.00 40.12 C ATOM 0 H ILE B 7 10.985 9.515 3.733 1.00 34.42 H new ATOM 0 HA ILE B 7 8.660 11.242 4.114 1.00 4.31 H new ATOM 0 HB ILE B 7 11.525 11.290 5.123 1.00 44.31 H new ATOM 0 HG12 ILE B 7 9.882 9.777 6.226 1.00 24.42 H new ATOM 0 HG13 ILE B 7 10.530 11.007 7.293 1.00 24.42 H new ATOM 0 HG21 ILE B 7 10.949 13.350 6.345 1.00 73.41 H new ATOM 0 HG22 ILE B 7 10.883 13.590 4.582 1.00 73.41 H new ATOM 0 HG23 ILE B 7 9.377 13.401 5.512 1.00 73.41 H new ATOM 0 HD11 ILE B 7 8.124 10.729 7.636 1.00 40.12 H new ATOM 0 HD12 ILE B 7 8.482 12.355 7.006 1.00 40.12 H new ATOM 0 HD13 ILE B 7 7.823 11.106 5.923 1.00 40.12 H new ATOM 382 N HIS B 8 11.151 11.810 2.069 1.00 32.25 N ATOM 383 CA HIS B 8 11.613 12.650 0.971 1.00 74.41 C ATOM 384 C HIS B 8 10.524 12.811 -0.085 1.00 43.21 C ATOM 385 O HIS B 8 10.515 13.784 -0.838 1.00 13.54 O ATOM 386 CB HIS B 8 12.870 12.054 0.338 1.00 44.20 C ATOM 387 CG HIS B 8 14.063 12.956 0.407 1.00 64.53 C ATOM 388 ND1 HIS B 8 14.483 13.558 1.574 1.00 70.32 N ATOM 389 CD2 HIS B 8 14.927 13.357 -0.554 1.00 63.12 C ATOM 390 CE1 HIS B 8 15.554 14.292 1.326 1.00 33.42 C ATOM 391 NE2 HIS B 8 15.844 14.186 0.043 1.00 62.24 N ATOM 0 H HIS B 8 11.689 10.953 2.199 1.00 32.25 H new ATOM 0 HA HIS B 8 11.851 13.634 1.375 1.00 74.41 H new ATOM 0 HB2 HIS B 8 13.107 11.114 0.837 1.00 44.20 H new ATOM 0 HB3 HIS B 8 12.664 11.818 -0.706 1.00 44.20 H new ATOM 0 HD2 HIS B 8 14.900 13.077 -1.597 1.00 63.12 H new ATOM 0 HE1 HIS B 8 16.099 14.879 2.050 1.00 33.42 H new ATOM 0 HE2 HIS B 8 16.623 14.645 -0.429 1.00 62.24 H new ATOM 399 N ASN B 9 9.608 11.849 -0.136 1.00 60.42 N ATOM 400 CA ASN B 9 8.516 11.884 -1.101 1.00 0.42 C ATOM 401 C ASN B 9 7.169 12.010 -0.394 1.00 22.32 C ATOM 402 O ASN B 9 6.116 11.793 -0.996 1.00 75.41 O ATOM 403 CB ASN B 9 8.533 10.623 -1.968 1.00 60.52 C ATOM 404 CG ASN B 9 8.275 10.925 -3.432 1.00 42.41 C ATOM 405 OD1 ASN B 9 7.144 10.823 -3.907 1.00 11.41 O ATOM 406 ND2 ASN B 9 9.326 11.298 -4.153 1.00 30.03 N ATOM 0 H ASN B 9 9.601 11.036 0.480 1.00 60.42 H new ATOM 0 HA ASN B 9 8.655 12.757 -1.738 1.00 0.42 H new ATOM 0 HB2 ASN B 9 9.499 10.128 -1.867 1.00 60.52 H new ATOM 0 HB3 ASN B 9 7.778 9.925 -1.605 1.00 60.52 H new ATOM 0 HD21 ASN B 9 9.214 11.514 -5.144 1.00 30.03 H new ATOM 0 HD22 ASN B 9 10.245 11.369 -3.716 1.00 30.03 H new ATOM 413 N LEU B 10 7.210 12.361 0.886 1.00 12.12 N ATOM 414 CA LEU B 10 5.993 12.516 1.676 1.00 31.05 C ATOM 415 C LEU B 10 5.878 13.935 2.224 1.00 32.23 C ATOM 416 O LEU B 10 4.777 14.424 2.482 1.00 13.21 O ATOM 417 CB LEU B 10 5.977 11.510 2.828 1.00 41.42 C ATOM 418 CG LEU B 10 5.121 11.887 4.037 1.00 74.24 C ATOM 419 CD1 LEU B 10 3.648 11.924 3.657 1.00 22.24 C ATOM 420 CD2 LEU B 10 5.353 10.910 5.181 1.00 43.22 C ATOM 0 H LEU B 10 8.072 12.544 1.399 1.00 12.12 H new ATOM 0 HA LEU B 10 5.140 12.326 1.025 1.00 31.05 H new ATOM 0 HB2 LEU B 10 5.625 10.553 2.443 1.00 41.42 H new ATOM 0 HB3 LEU B 10 7.002 11.360 3.167 1.00 41.42 H new ATOM 0 HG LEU B 10 5.415 12.882 4.370 1.00 74.24 H new ATOM 0 HD11 LEU B 10 3.054 12.194 4.530 1.00 22.24 H new ATOM 0 HD12 LEU B 10 3.494 12.663 2.870 1.00 22.24 H new ATOM 0 HD13 LEU B 10 3.340 10.942 3.298 1.00 22.24 H new ATOM 0 HD21 LEU B 10 4.735 11.194 6.033 1.00 43.22 H new ATOM 0 HD22 LEU B 10 5.087 9.903 4.859 1.00 43.22 H new ATOM 0 HD23 LEU B 10 6.403 10.932 5.471 1.00 43.22 H new ATOM 432 N PHE B 11 7.019 14.592 2.397 1.00 40.31 N ATOM 433 CA PHE B 11 7.045 15.956 2.911 1.00 11.11 C ATOM 434 C PHE B 11 6.369 16.918 1.941 1.00 24.41 C ATOM 435 O PHE B 11 6.162 18.091 2.254 1.00 61.42 O ATOM 436 CB PHE B 11 8.489 16.400 3.164 1.00 34.23 C ATOM 437 CG PHE B 11 8.819 16.564 4.620 1.00 65.12 C ATOM 438 CD1 PHE B 11 8.328 15.673 5.561 1.00 12.41 C ATOM 439 CD2 PHE B 11 9.620 17.610 5.048 1.00 35.22 C ATOM 440 CE1 PHE B 11 8.630 15.821 6.901 1.00 72.21 C ATOM 441 CE2 PHE B 11 9.927 17.763 6.388 1.00 61.44 C ATOM 442 CZ PHE B 11 9.430 16.868 7.315 1.00 50.12 C ATOM 0 H PHE B 11 7.938 14.202 2.189 1.00 40.31 H new ATOM 0 HA PHE B 11 6.495 15.973 3.852 1.00 11.11 H new ATOM 0 HB2 PHE B 11 9.168 15.668 2.726 1.00 34.23 H new ATOM 0 HB3 PHE B 11 8.665 17.345 2.651 1.00 34.23 H new ATOM 0 HD1 PHE B 11 7.702 14.853 5.243 1.00 12.41 H new ATOM 0 HD2 PHE B 11 10.009 18.314 4.327 1.00 35.22 H new ATOM 0 HE1 PHE B 11 8.241 15.119 7.624 1.00 72.21 H new ATOM 0 HE2 PHE B 11 10.555 18.581 6.709 1.00 61.44 H new ATOM 0 HZ PHE B 11 9.667 16.987 8.362 1.00 50.12 H new ATOM 452 N ARG B 12 6.025 16.414 0.760 1.00 1.31 N ATOM 453 CA ARG B 12 5.373 17.228 -0.258 1.00 12.33 C ATOM 454 C ARG B 12 4.261 18.075 0.354 1.00 13.44 C ATOM 455 O ARG B 12 4.463 19.246 0.674 1.00 72.44 O ATOM 456 CB ARG B 12 4.800 16.337 -1.363 1.00 53.25 C ATOM 457 CG ARG B 12 5.832 15.907 -2.393 1.00 31.52 C ATOM 458 CD ARG B 12 6.017 16.964 -3.472 1.00 15.12 C ATOM 459 NE ARG B 12 5.206 16.686 -4.655 1.00 35.11 N ATOM 460 CZ ARG B 12 4.934 17.591 -5.588 1.00 0.10 C ATOM 461 NH1 ARG B 12 5.405 18.826 -5.477 1.00 63.31 N ATOM 462 NH2 ARG B 12 4.188 17.262 -6.635 1.00 51.11 N ATOM 0 H ARG B 12 6.187 15.445 0.485 1.00 1.31 H new ATOM 0 HA ARG B 12 6.120 17.895 -0.688 1.00 12.33 H new ATOM 0 HB2 ARG B 12 4.359 15.449 -0.910 1.00 53.25 H new ATOM 0 HB3 ARG B 12 3.995 16.871 -1.868 1.00 53.25 H new ATOM 0 HG2 ARG B 12 6.785 15.720 -1.898 1.00 31.52 H new ATOM 0 HG3 ARG B 12 5.521 14.968 -2.851 1.00 31.52 H new ATOM 0 HD2 ARG B 12 5.750 17.942 -3.071 1.00 15.12 H new ATOM 0 HD3 ARG B 12 7.068 17.012 -3.756 1.00 15.12 H new ATOM 0 HE ARG B 12 4.828 15.746 -4.771 1.00 35.11 H new ATOM 0 HH11 ARG B 12 5.978 19.083 -4.673 1.00 63.31 H new ATOM 0 HH12 ARG B 12 5.194 19.519 -6.195 1.00 63.31 H new ATOM 0 HH21 ARG B 12 3.823 16.314 -6.723 1.00 51.11 H new ATOM 0 HH22 ARG B 12 3.979 17.958 -7.351 1.00 51.11 H new ATOM 476 N LYS B 13 3.086 17.476 0.511 1.00 11.54 N ATOM 477 CA LYS B 13 1.941 18.174 1.085 1.00 32.10 C ATOM 478 C LYS B 13 1.383 17.411 2.283 1.00 13.04 C ATOM 479 O LYS B 13 0.335 17.766 2.823 1.00 24.23 O ATOM 480 CB LYS B 13 0.848 18.357 0.030 1.00 12.11 C ATOM 481 CG LYS B 13 0.351 17.051 -0.564 1.00 23.41 C ATOM 482 CD LYS B 13 -0.417 17.282 -1.855 1.00 13.50 C ATOM 483 CE LYS B 13 -0.274 16.103 -2.807 1.00 25.31 C ATOM 484 NZ LYS B 13 0.068 16.544 -4.188 1.00 72.55 N ATOM 0 H LYS B 13 2.901 16.508 0.249 1.00 11.54 H new ATOM 0 HA LYS B 13 2.277 19.154 1.425 1.00 32.10 H new ATOM 0 HB2 LYS B 13 0.007 18.886 0.478 1.00 12.11 H new ATOM 0 HB3 LYS B 13 1.231 18.989 -0.772 1.00 12.11 H new ATOM 0 HG2 LYS B 13 1.198 16.392 -0.756 1.00 23.41 H new ATOM 0 HG3 LYS B 13 -0.291 16.543 0.156 1.00 23.41 H new ATOM 0 HD2 LYS B 13 -1.471 17.443 -1.629 1.00 13.50 H new ATOM 0 HD3 LYS B 13 -0.053 18.188 -2.339 1.00 13.50 H new ATOM 0 HE2 LYS B 13 0.500 15.430 -2.438 1.00 25.31 H new ATOM 0 HE3 LYS B 13 -1.205 15.537 -2.827 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 0.157 15.712 -4.806 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 -0.683 17.166 -4.550 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 0.970 17.062 -4.174 1.00 72.55 H new ATOM 498 N LEU B 14 2.090 16.364 2.693 1.00 52.22 N ATOM 499 CA LEU B 14 1.666 15.552 3.828 1.00 14.12 C ATOM 500 C LEU B 14 2.739 15.528 4.912 1.00 60.32 C ATOM 501 O LEU B 14 3.871 15.109 4.670 1.00 12.42 O ATOM 502 CB LEU B 14 1.354 14.126 3.372 1.00 51.34 C ATOM 503 CG LEU B 14 -0.046 13.895 2.799 1.00 62.44 C ATOM 504 CD1 LEU B 14 -0.001 12.864 1.682 1.00 62.31 C ATOM 505 CD2 LEU B 14 -1.005 13.456 3.896 1.00 63.30 C ATOM 0 H LEU B 14 2.959 16.057 2.257 1.00 52.22 H new ATOM 0 HA LEU B 14 0.764 15.999 4.246 1.00 14.12 H new ATOM 0 HB2 LEU B 14 2.086 13.839 2.617 1.00 51.34 H new ATOM 0 HB3 LEU B 14 1.493 13.456 4.221 1.00 51.34 H new ATOM 0 HG LEU B 14 -0.408 14.835 2.383 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -1.005 12.712 1.286 1.00 62.31 H new ATOM 0 HD12 LEU B 14 0.653 13.219 0.886 1.00 62.31 H new ATOM 0 HD13 LEU B 14 0.381 11.921 2.073 1.00 62.31 H new ATOM 0 HD21 LEU B 14 -1.996 13.296 3.471 1.00 63.30 H new ATOM 0 HD22 LEU B 14 -0.648 12.528 4.342 1.00 63.30 H new ATOM 0 HD23 LEU B 14 -1.060 14.229 4.662 1.00 63.30 H new ATOM 517 N THR B 15 2.375 15.980 6.108 1.00 35.20 N ATOM 518 CA THR B 15 3.306 16.010 7.229 1.00 71.31 C ATOM 519 C THR B 15 3.888 14.627 7.497 1.00 61.23 C ATOM 520 O THR B 15 4.877 14.228 6.882 1.00 50.15 O ATOM 521 CB THR B 15 2.625 16.525 8.511 1.00 0.12 C ATOM 522 OG1 THR B 15 1.246 16.140 8.523 1.00 43.52 O ATOM 523 CG2 THR B 15 2.734 18.039 8.610 1.00 64.34 C ATOM 0 H THR B 15 1.442 16.330 6.325 1.00 35.20 H new ATOM 0 HA THR B 15 4.110 16.693 6.954 1.00 71.31 H new ATOM 0 HB THR B 15 3.132 16.082 9.368 1.00 0.12 H new ATOM 0 HG1 THR B 15 0.821 16.470 9.342 1.00 43.52 H new ATOM 0 HG21 THR B 15 2.246 18.380 9.523 1.00 64.34 H new ATOM 0 HG22 THR B 15 3.785 18.328 8.631 1.00 64.34 H new ATOM 0 HG23 THR B 15 2.249 18.496 7.747 1.00 64.34 H new ATOM 531 N HIS B 16 3.267 13.897 8.420 1.00 53.20 N ATOM 532 CA HIS B 16 3.724 12.557 8.768 1.00 70.54 C ATOM 533 C HIS B 16 2.593 11.543 8.622 1.00 64.30 C ATOM 534 O HIS B 16 1.955 11.164 9.604 1.00 55.32 O ATOM 535 CB HIS B 16 4.261 12.535 10.200 1.00 12.51 C ATOM 536 CG HIS B 16 3.374 13.232 11.184 1.00 41.10 C ATOM 537 ND1 HIS B 16 2.457 12.568 11.972 1.00 2.14 N ATOM 538 CD2 HIS B 16 3.268 14.541 11.507 1.00 23.11 C ATOM 539 CE1 HIS B 16 1.824 13.441 12.736 1.00 64.34 C ATOM 540 NE2 HIS B 16 2.298 14.645 12.474 1.00 54.30 N ATOM 0 H HIS B 16 2.447 14.211 8.939 1.00 53.20 H new ATOM 0 HA HIS B 16 4.526 12.283 8.082 1.00 70.54 H new ATOM 0 HB2 HIS B 16 4.394 11.499 10.513 1.00 12.51 H new ATOM 0 HB3 HIS B 16 5.246 13.002 10.217 1.00 12.51 H new ATOM 0 HD2 HIS B 16 3.840 15.353 11.083 1.00 23.11 H new ATOM 0 HE1 HIS B 16 1.050 13.209 13.453 1.00 64.34 H new ATOM 0 HE2 HIS B 16 1.993 15.512 12.918 1.00 54.30 H new ATOM 548 N ARG B 17 2.352 11.108 7.390 1.00 33.12 N ATOM 549 CA ARG B 17 1.297 10.139 7.114 1.00 72.52 C ATOM 550 C ARG B 17 1.866 8.890 6.449 1.00 11.05 C ATOM 551 O ARG B 17 1.829 7.798 7.018 1.00 74.14 O ATOM 552 CB ARG B 17 0.224 10.762 6.220 1.00 13.15 C ATOM 553 CG ARG B 17 -0.888 11.451 6.994 1.00 65.24 C ATOM 554 CD ARG B 17 -0.607 12.935 7.171 1.00 13.41 C ATOM 555 NE ARG B 17 -0.887 13.385 8.533 1.00 22.45 N ATOM 556 CZ ARG B 17 -2.109 13.452 9.048 1.00 70.41 C ATOM 557 NH1 ARG B 17 -3.159 13.099 8.321 1.00 51.12 N ATOM 558 NH2 ARG B 17 -2.282 13.873 10.295 1.00 73.41 N ATOM 0 H ARG B 17 2.873 11.411 6.567 1.00 33.12 H new ATOM 0 HA ARG B 17 0.846 9.850 8.064 1.00 72.52 H new ATOM 0 HB2 ARG B 17 0.693 11.485 5.553 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -0.210 9.984 5.592 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -1.834 11.319 6.469 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -0.998 10.981 7.971 1.00 65.24 H new ATOM 0 HD2 ARG B 17 0.436 13.138 6.929 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -1.214 13.506 6.468 1.00 13.41 H new ATOM 0 HE ARG B 17 -0.101 13.663 9.120 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -3.030 12.775 7.363 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -4.096 13.152 8.720 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -1.476 14.145 10.858 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -3.221 13.924 10.690 1.00 73.41 H new ATOM 572 N LEU B 18 2.392 9.057 5.240 1.00 24.12 N ATOM 573 CA LEU B 18 2.969 7.943 4.495 1.00 72.32 C ATOM 574 C LEU B 18 4.256 7.456 5.155 1.00 34.22 C ATOM 575 O LEU B 18 4.924 6.556 4.646 1.00 41.44 O ATOM 576 CB LEU B 18 3.249 8.361 3.051 1.00 60.54 C ATOM 577 CG LEU B 18 2.074 8.970 2.288 1.00 31.05 C ATOM 578 CD1 LEU B 18 2.572 9.889 1.183 1.00 23.11 C ATOM 579 CD2 LEU B 18 1.186 7.875 1.713 1.00 3.40 C ATOM 0 H LEU B 18 2.431 9.953 4.755 1.00 24.12 H new ATOM 0 HA LEU B 18 2.249 7.124 4.496 1.00 72.32 H new ATOM 0 HB2 LEU B 18 4.066 9.082 3.055 1.00 60.54 H new ATOM 0 HB3 LEU B 18 3.598 7.486 2.502 1.00 60.54 H new ATOM 0 HG LEU B 18 1.482 9.562 2.985 1.00 31.05 H new ATOM 0 HD11 LEU B 18 1.720 10.313 0.651 1.00 23.11 H new ATOM 0 HD12 LEU B 18 3.165 10.693 1.618 1.00 23.11 H new ATOM 0 HD13 LEU B 18 3.188 9.320 0.487 1.00 23.11 H new ATOM 0 HD21 LEU B 18 0.354 8.327 1.173 1.00 3.40 H new ATOM 0 HD22 LEU B 18 1.768 7.256 1.031 1.00 3.40 H new ATOM 0 HD23 LEU B 18 0.799 7.257 2.523 1.00 3.40 H new ATOM 591 N PHE B 19 4.594 8.053 6.292 1.00 11.44 N ATOM 592 CA PHE B 19 5.800 7.679 7.022 1.00 74.13 C ATOM 593 C PHE B 19 5.557 6.435 7.873 1.00 51.34 C ATOM 594 O PHE B 19 6.346 5.491 7.849 1.00 10.43 O ATOM 595 CB PHE B 19 6.263 8.836 7.912 1.00 65.41 C ATOM 596 CG PHE B 19 7.467 8.506 8.746 1.00 31.01 C ATOM 597 CD1 PHE B 19 7.623 9.053 10.009 1.00 15.02 C ATOM 598 CD2 PHE B 19 8.445 7.648 8.266 1.00 62.24 C ATOM 599 CE1 PHE B 19 8.730 8.751 10.779 1.00 51.10 C ATOM 600 CE2 PHE B 19 9.554 7.342 9.032 1.00 43.03 C ATOM 601 CZ PHE B 19 9.697 7.895 10.289 1.00 42.35 C ATOM 0 H PHE B 19 4.050 8.798 6.728 1.00 11.44 H new ATOM 0 HA PHE B 19 6.580 7.454 6.294 1.00 74.13 H new ATOM 0 HB2 PHE B 19 6.491 9.698 7.285 1.00 65.41 H new ATOM 0 HB3 PHE B 19 5.444 9.128 8.570 1.00 65.41 H new ATOM 0 HD1 PHE B 19 6.870 9.724 10.397 1.00 15.02 H new ATOM 0 HD2 PHE B 19 8.339 7.214 7.283 1.00 62.24 H new ATOM 0 HE1 PHE B 19 8.839 9.184 11.763 1.00 51.10 H new ATOM 0 HE2 PHE B 19 10.308 6.671 8.648 1.00 43.03 H new ATOM 0 HZ PHE B 19 10.564 7.659 10.888 1.00 42.35 H new ATOM 611 N ARG B 20 4.461 6.444 8.623 1.00 54.34 N ATOM 612 CA ARG B 20 4.114 5.319 9.483 1.00 72.41 C ATOM 613 C ARG B 20 2.800 4.681 9.039 1.00 44.41 C ATOM 614 O ARG B 20 2.620 3.468 9.146 1.00 12.14 O ATOM 615 CB ARG B 20 4.006 5.775 10.939 1.00 55.44 C ATOM 616 CG ARG B 20 2.935 6.828 11.169 1.00 51.22 C ATOM 617 CD ARG B 20 3.305 7.757 12.314 1.00 41.24 C ATOM 618 NE ARG B 20 3.018 7.162 13.617 1.00 63.53 N ATOM 619 CZ ARG B 20 3.375 7.714 14.772 1.00 71.21 C ATOM 620 NH1 ARG B 20 4.028 8.867 14.785 1.00 73.22 N ATOM 621 NH2 ARG B 20 3.077 7.111 15.915 1.00 23.14 N ATOM 0 H ARG B 20 3.797 7.218 8.653 1.00 54.34 H new ATOM 0 HA ARG B 20 4.906 4.574 9.402 1.00 72.41 H new ATOM 0 HB2 ARG B 20 3.794 4.910 11.567 1.00 55.44 H new ATOM 0 HB3 ARG B 20 4.969 6.173 11.259 1.00 55.44 H new ATOM 0 HG2 ARG B 20 2.793 7.410 10.258 1.00 51.22 H new ATOM 0 HG3 ARG B 20 1.985 6.341 11.387 1.00 51.22 H new ATOM 0 HD2 ARG B 20 4.365 8.002 12.253 1.00 41.24 H new ATOM 0 HD3 ARG B 20 2.755 8.693 12.214 1.00 41.24 H new ATOM 0 HE ARG B 20 2.516 6.274 13.642 1.00 63.53 H new ATOM 0 HH11 ARG B 20 4.258 9.333 13.907 1.00 73.22 H new ATOM 0 HH12 ARG B 20 4.301 9.289 15.673 1.00 73.22 H new ATOM 0 HH21 ARG B 20 2.574 6.224 15.907 1.00 23.14 H new ATOM 0 HH22 ARG B 20 3.351 7.534 16.802 1.00 23.14 H new ATOM 635 N ARG B 21 1.885 5.508 8.543 1.00 12.23 N ATOM 636 CA ARG B 21 0.587 5.025 8.086 1.00 40.31 C ATOM 637 C ARG B 21 0.729 4.227 6.793 1.00 42.14 C ATOM 638 O ARG B 21 -0.224 3.601 6.331 1.00 3.44 O ATOM 639 CB ARG B 21 -0.370 6.199 7.871 1.00 74.10 C ATOM 640 CG ARG B 21 -0.314 7.241 8.975 1.00 23.32 C ATOM 641 CD ARG B 21 -0.588 6.624 10.338 1.00 63.22 C ATOM 642 NE ARG B 21 -1.909 6.006 10.403 1.00 41.25 N ATOM 643 CZ ARG B 21 -3.042 6.698 10.444 1.00 73.42 C ATOM 644 NH1 ARG B 21 -3.015 8.023 10.424 1.00 54.24 N ATOM 645 NH2 ARG B 21 -4.207 6.064 10.502 1.00 0.24 N ATOM 0 H ARG B 21 2.018 6.515 8.447 1.00 12.23 H new ATOM 0 HA ARG B 21 0.179 4.369 8.855 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.137 6.677 6.920 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -1.388 5.817 7.795 1.00 74.10 H new ATOM 0 HG2 ARG B 21 0.667 7.715 8.980 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -1.045 8.024 8.775 1.00 23.32 H new ATOM 0 HD2 ARG B 21 0.174 5.876 10.557 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -0.509 7.393 11.107 1.00 63.22 H new ATOM 0 HE ARG B 21 -1.965 4.988 10.418 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -2.122 8.514 10.377 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -3.887 8.551 10.456 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -4.233 5.044 10.515 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -5.076 6.596 10.533 1.00 0.24 H new ATOM 659 N ASN B 22 1.925 4.253 6.215 1.00 22.41 N ATOM 660 CA ASN B 22 2.192 3.533 4.976 1.00 23.41 C ATOM 661 C ASN B 22 3.346 2.552 5.154 1.00 13.42 C ATOM 662 O ASN B 22 3.176 1.342 5.005 1.00 71.43 O ATOM 663 CB ASN B 22 2.512 4.517 3.848 1.00 22.13 C ATOM 664 CG ASN B 22 1.263 5.036 3.161 1.00 1.03 C ATOM 665 OD1 ASN B 22 0.382 5.663 3.931 1.00 44.21 O flip ATOM 666 ND2 ASN B 22 1.094 4.875 1.952 1.00 72.24 N flip ATOM 0 H ASN B 22 2.725 4.765 6.585 1.00 22.41 H new ATOM 0 HA ASN B 22 1.297 2.969 4.713 1.00 23.41 H new ATOM 0 HB2 ASN B 22 3.077 5.357 4.252 1.00 22.13 H new ATOM 0 HB3 ASN B 22 3.151 4.027 3.113 1.00 22.13 H new ATOM 0 HD21 ASN B 22 1.798 4.387 1.399 1.00 72.24 H new ATOM 0 HD22 ASN B 22 0.250 5.230 1.503 1.00 72.24 H new ATOM 673 N PHE B 23 4.522 3.083 5.473 1.00 73.12 N ATOM 674 CA PHE B 23 5.706 2.255 5.671 1.00 73.21 C ATOM 675 C PHE B 23 5.902 1.932 7.149 1.00 1.43 C ATOM 676 O PHE B 23 6.979 1.506 7.564 1.00 25.35 O ATOM 677 CB PHE B 23 6.948 2.963 5.123 1.00 71.53 C ATOM 678 CG PHE B 23 6.965 3.069 3.625 1.00 4.15 C ATOM 679 CD1 PHE B 23 6.497 4.210 2.992 1.00 32.42 C ATOM 680 CD2 PHE B 23 7.447 2.028 2.849 1.00 11.01 C ATOM 681 CE1 PHE B 23 6.513 4.311 1.613 1.00 45.14 C ATOM 682 CE2 PHE B 23 7.465 2.123 1.470 1.00 72.35 C ATOM 683 CZ PHE B 23 6.995 3.265 0.852 1.00 14.53 C ATOM 0 H PHE B 23 4.680 4.083 5.600 1.00 73.12 H new ATOM 0 HA PHE B 23 5.560 1.321 5.129 1.00 73.21 H new ATOM 0 HB2 PHE B 23 7.004 3.964 5.551 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.838 2.425 5.451 1.00 71.53 H new ATOM 0 HD1 PHE B 23 6.115 5.030 3.583 1.00 32.42 H new ATOM 0 HD2 PHE B 23 7.813 1.131 3.327 1.00 11.01 H new ATOM 0 HE1 PHE B 23 6.149 5.207 1.132 1.00 45.14 H new ATOM 0 HE2 PHE B 23 7.846 1.305 0.877 1.00 72.35 H new ATOM 0 HZ PHE B 23 7.005 3.340 -0.225 1.00 14.53 H new ATOM 693 N GLY B 24 4.853 2.139 7.938 1.00 71.12 N ATOM 694 CA GLY B 24 4.930 1.865 9.362 1.00 2.42 C ATOM 695 C GLY B 24 4.094 0.668 9.768 1.00 0.52 C ATOM 696 O GLY B 24 4.299 0.094 10.838 1.00 62.30 O ATOM 0 H GLY B 24 3.951 2.491 7.617 1.00 71.12 H new ATOM 0 HA2 GLY B 24 5.969 1.689 9.639 1.00 2.42 H new ATOM 0 HA3 GLY B 24 4.596 2.742 9.916 1.00 2.42 H new ATOM 700 N TYR B 25 3.150 0.291 8.914 1.00 62.22 N ATOM 701 CA TYR B 25 2.277 -0.843 9.191 1.00 34.34 C ATOM 702 C TYR B 25 2.976 -2.160 8.866 1.00 53.13 C ATOM 703 O TYR B 25 2.496 -3.237 9.223 1.00 62.24 O ATOM 704 CB TYR B 25 0.982 -0.727 8.385 1.00 4.13 C ATOM 705 CG TYR B 25 -0.268 -0.861 9.224 1.00 41.54 C ATOM 706 CD1 TYR B 25 -0.939 0.262 9.691 1.00 52.05 C ATOM 707 CD2 TYR B 25 -0.778 -2.112 9.551 1.00 33.10 C ATOM 708 CE1 TYR B 25 -2.081 0.145 10.459 1.00 64.11 C ATOM 709 CE2 TYR B 25 -1.920 -2.239 10.318 1.00 51.24 C ATOM 710 CZ TYR B 25 -2.568 -1.108 10.769 1.00 50.13 C ATOM 711 OH TYR B 25 -3.706 -1.230 11.534 1.00 10.30 O ATOM 0 H TYR B 25 2.969 0.754 8.023 1.00 62.22 H new ATOM 0 HA TYR B 25 2.036 -0.832 10.254 1.00 34.34 H new ATOM 0 HB2 TYR B 25 0.966 0.237 7.876 1.00 4.13 H new ATOM 0 HB3 TYR B 25 0.975 -1.496 7.612 1.00 4.13 H new ATOM 0 HD1 TYR B 25 -0.561 1.244 9.449 1.00 52.05 H new ATOM 0 HD2 TYR B 25 -0.273 -3.000 9.200 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -2.590 1.029 10.815 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -2.303 -3.218 10.563 1.00 51.24 H new ATOM 0 HH TYR B 25 -3.915 -2.179 11.660 1.00 10.30 H new ATOM 721 N THR B 26 4.114 -2.066 8.185 1.00 75.22 N ATOM 722 CA THR B 26 4.880 -3.249 7.810 1.00 54.11 C ATOM 723 C THR B 26 5.973 -3.542 8.831 1.00 53.22 C ATOM 724 O THR B 26 6.057 -4.649 9.366 1.00 2.30 O ATOM 725 CB THR B 26 5.523 -3.084 6.420 1.00 53.50 C ATOM 726 OG1 THR B 26 4.635 -3.575 5.409 1.00 21.50 O ATOM 727 CG2 THR B 26 6.847 -3.829 6.344 1.00 12.53 C ATOM 0 H THR B 26 4.526 -1.183 7.882 1.00 75.22 H new ATOM 0 HA THR B 26 4.180 -4.084 7.782 1.00 54.11 H new ATOM 0 HB THR B 26 5.711 -2.023 6.255 1.00 53.50 H new ATOM 0 HG1 THR B 26 5.050 -3.465 4.528 1.00 21.50 H new ATOM 0 HG21 THR B 26 7.282 -3.698 5.353 1.00 12.53 H new ATOM 0 HG22 THR B 26 7.530 -3.434 7.096 1.00 12.53 H new ATOM 0 HG23 THR B 26 6.679 -4.890 6.529 1.00 12.53 H new ATOM 735 N LEU B 27 6.810 -2.545 9.098 1.00 40.11 N ATOM 736 CA LEU B 27 7.899 -2.696 10.057 1.00 31.24 C ATOM 737 C LEU B 27 7.361 -2.786 11.481 1.00 71.11 C ATOM 738 O LEU B 27 8.125 -2.935 12.435 1.00 12.34 O ATOM 739 CB LEU B 27 8.874 -1.523 9.940 1.00 53.42 C ATOM 740 CG LEU B 27 8.265 -0.127 10.087 1.00 71.11 C ATOM 741 CD1 LEU B 27 8.077 0.220 11.555 1.00 23.20 C ATOM 742 CD2 LEU B 27 9.140 0.911 9.399 1.00 15.32 C ATOM 0 H LEU B 27 6.755 -1.624 8.664 1.00 40.11 H new ATOM 0 HA LEU B 27 8.426 -3.622 9.829 1.00 31.24 H new ATOM 0 HB2 LEU B 27 9.647 -1.642 10.699 1.00 53.42 H new ATOM 0 HB3 LEU B 27 9.368 -1.582 8.970 1.00 53.42 H new ATOM 0 HG LEU B 27 7.287 -0.125 9.606 1.00 71.11 H new ATOM 0 HD11 LEU B 27 7.643 1.216 11.641 1.00 23.20 H new ATOM 0 HD12 LEU B 27 7.410 -0.507 12.018 1.00 23.20 H new ATOM 0 HD13 LEU B 27 9.043 0.200 12.060 1.00 23.20 H new ATOM 0 HD21 LEU B 27 8.692 1.898 9.513 1.00 15.32 H new ATOM 0 HD22 LEU B 27 10.132 0.908 9.851 1.00 15.32 H new ATOM 0 HD23 LEU B 27 9.224 0.671 8.339 1.00 15.32 H new ATOM 754 N ARG B 28 6.043 -2.695 11.618 1.00 42.12 N ATOM 755 CA ARG B 28 5.403 -2.768 12.925 1.00 5.14 C ATOM 756 C ARG B 28 5.857 -4.010 13.685 1.00 54.30 C ATOM 757 O ARG B 28 6.801 -3.957 14.474 1.00 33.45 O ATOM 758 CB ARG B 28 3.881 -2.778 12.773 1.00 53.45 C ATOM 759 CG ARG B 28 3.336 -4.071 12.189 1.00 15.04 C ATOM 760 CD ARG B 28 2.847 -5.011 13.278 1.00 65.53 C ATOM 761 NE ARG B 28 1.728 -4.447 14.028 1.00 32.02 N ATOM 762 CZ ARG B 28 0.914 -5.170 14.789 1.00 33.20 C ATOM 763 NH1 ARG B 28 1.093 -6.478 14.901 1.00 23.43 N ATOM 764 NH2 ARG B 28 -0.082 -4.582 15.439 1.00 12.44 N ATOM 0 H ARG B 28 5.397 -2.570 10.839 1.00 42.12 H new ATOM 0 HA ARG B 28 5.698 -1.887 13.494 1.00 5.14 H new ATOM 0 HB2 ARG B 28 3.426 -2.610 13.749 1.00 53.45 H new ATOM 0 HB3 ARG B 28 3.583 -1.947 12.134 1.00 53.45 H new ATOM 0 HG2 ARG B 28 2.517 -3.846 11.506 1.00 15.04 H new ATOM 0 HG3 ARG B 28 4.113 -4.563 11.604 1.00 15.04 H new ATOM 0 HD2 ARG B 28 2.543 -5.957 12.830 1.00 65.53 H new ATOM 0 HD3 ARG B 28 3.667 -5.231 13.962 1.00 65.53 H new ATOM 0 HE ARG B 28 1.562 -3.443 13.964 1.00 32.02 H new ATOM 0 HH11 ARG B 28 1.858 -6.933 14.402 1.00 23.43 H new ATOM 0 HH12 ARG B 28 0.466 -7.030 15.486 1.00 23.43 H new ATOM 0 HH21 ARG B 28 -0.222 -3.575 15.354 1.00 12.44 H new ATOM 0 HH22 ARG B 28 -0.707 -5.137 16.023 1.00 12.44 H new