USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=9 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 9 CYS SG : rot 121:sc= 0.191 USER MOD Set 1.2: B 9 ASN : amide:sc= -1.17 K(o=-0.98,f=-2.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ -168:sc= 0.365 (180deg=0.164) USER MOD Single : B 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 2 TYR OH : rot 165:sc= -0.0132 USER MOD Single : B 5 THR OG1 : rot 180:sc= -0.296 USER MOD Single : B 6 THR OG1 : rot 14:sc= 0.336! USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 180:sc= 0 USER MOD Single : B 16 HIS :FLIP no HD1:sc= -1.97 F(o=-3.2!,f=-2) USER MOD Single : B 22 ASN : amide:sc= -0.303 K(o=-0.3,f=-1.6!) 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 6.479 -2.529 -1.922 1.00 13.41 N ATOM 18 CA ALA A 2 7.702 -1.752 -1.759 1.00 52.42 C ATOM 19 C ALA A 2 7.872 -0.749 -2.894 1.00 41.15 C ATOM 20 O ALA A 2 8.701 -0.939 -3.784 1.00 74.40 O ATOM 21 CB ALA A 2 8.908 -2.678 -1.684 1.00 54.34 C ATOM 0 HA ALA A 2 7.627 -1.194 -0.826 1.00 52.42 H new ATOM 0 HB1 ALA A 2 9.815 -2.085 -1.562 1.00 54.34 H new ATOM 0 HB2 ALA A 2 8.798 -3.351 -0.834 1.00 54.34 H new ATOM 0 HB3 ALA A 2 8.976 -3.261 -2.602 1.00 54.34 H new ATOM 27 N ARG A 3 7.081 0.319 -2.857 1.00 33.15 N ATOM 28 CA ARG A 3 7.143 1.351 -3.884 1.00 73.43 C ATOM 29 C ARG A 3 7.487 2.706 -3.274 1.00 31.15 C ATOM 30 O ARG A 3 7.897 3.630 -3.976 1.00 61.11 O ATOM 31 CB ARG A 3 5.810 1.439 -4.630 1.00 33.51 C ATOM 32 CG ARG A 3 4.602 1.154 -3.753 1.00 73.33 C ATOM 33 CD ARG A 3 3.303 1.314 -4.526 1.00 73.42 C ATOM 34 NE ARG A 3 2.719 0.024 -4.888 1.00 32.31 N ATOM 35 CZ ARG A 3 1.547 -0.106 -5.501 1.00 75.45 C ATOM 36 NH1 ARG A 3 0.838 0.969 -5.819 1.00 3.43 N ATOM 37 NH2 ARG A 3 1.082 -1.312 -5.796 1.00 72.11 N ATOM 0 H ARG A 3 6.390 0.492 -2.127 1.00 33.15 H new ATOM 0 HA ARG A 3 7.929 1.080 -4.589 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.709 2.435 -5.060 1.00 33.51 H new ATOM 0 HB3 ARG A 3 5.821 0.733 -5.460 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.669 0.140 -3.358 1.00 73.33 H new ATOM 0 HG3 ARG A 3 4.604 1.830 -2.898 1.00 73.33 H new ATOM 0 HD2 ARG A 3 2.590 1.879 -3.925 1.00 73.42 H new ATOM 0 HD3 ARG A 3 3.488 1.895 -5.430 1.00 73.42 H new ATOM 0 HE ARG A 3 3.239 -0.823 -4.658 1.00 32.31 H new ATOM 0 HH11 ARG A 3 1.192 1.899 -5.593 1.00 3.43 H new ATOM 0 HH12 ARG A 3 -0.061 0.866 -6.289 1.00 3.43 H new ATOM 0 HH21 ARG A 3 1.624 -2.141 -5.552 1.00 72.11 H new ATOM 0 HH22 ARG A 3 0.182 -1.411 -6.266 1.00 72.11 H new ATOM 51 N GLY A 4 7.318 2.817 -1.960 1.00 70.31 N ATOM 52 CA GLY A 4 7.615 4.063 -1.276 1.00 10.21 C ATOM 53 C GLY A 4 9.101 4.362 -1.235 1.00 52.02 C ATOM 54 O GLY A 4 9.505 5.498 -0.991 1.00 44.44 O ATOM 0 H GLY A 4 6.981 2.067 -1.357 1.00 70.31 H new ATOM 0 HA2 GLY A 4 7.097 4.881 -1.776 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.229 4.016 -0.258 1.00 10.21 H new ATOM 58 N TRP A 5 9.914 3.340 -1.472 1.00 61.33 N ATOM 59 CA TRP A 5 11.364 3.499 -1.459 1.00 33.41 C ATOM 60 C TRP A 5 11.976 3.028 -2.774 1.00 33.12 C ATOM 61 O TRP A 5 13.185 3.129 -2.980 1.00 2.53 O ATOM 62 CB TRP A 5 11.973 2.721 -0.292 1.00 62.22 C ATOM 63 CG TRP A 5 11.223 2.896 0.994 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.719 4.061 1.497 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.894 1.873 1.941 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.097 3.824 2.699 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.190 2.490 2.993 1.00 61.12 C ATOM 68 CE3 TRP A 5 11.124 0.496 2.001 1.00 73.12 C ATOM 69 CZ2 TRP A 5 9.717 1.776 4.092 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.654 -0.211 3.092 1.00 2.35 C ATOM 71 CH2 TRP A 5 9.957 0.430 4.124 1.00 51.44 C ATOM 0 H TRP A 5 9.595 2.393 -1.675 1.00 61.33 H new ATOM 0 HA TRP A 5 11.586 4.559 -1.335 1.00 33.41 H new ATOM 0 HB2 TRP A 5 12.002 1.661 -0.546 1.00 62.22 H new ATOM 0 HB3 TRP A 5 13.005 3.042 -0.149 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.798 5.027 1.020 1.00 13.45 H new ATOM 0 HE1 TRP A 5 9.640 4.528 3.279 1.00 43.43 H new ATOM 0 HE3 TRP A 5 11.659 -0.007 1.209 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 9.180 2.268 4.890 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.827 -1.275 3.150 1.00 2.35 H new ATOM 0 HH2 TRP A 5 9.602 -0.151 4.962 1.00 51.44 H new ATOM 82 N LYS A 6 11.132 2.512 -3.662 1.00 3.24 N ATOM 83 CA LYS A 6 11.589 2.027 -4.959 1.00 74.20 C ATOM 84 C LYS A 6 10.965 2.834 -6.093 1.00 31.32 C ATOM 85 O LYS A 6 11.638 3.180 -7.064 1.00 13.24 O ATOM 86 CB LYS A 6 11.242 0.545 -5.122 1.00 2.44 C ATOM 87 CG LYS A 6 11.365 0.046 -6.552 1.00 34.54 C ATOM 88 CD LYS A 6 10.001 -0.174 -7.185 1.00 53.31 C ATOM 89 CE LYS A 6 9.709 -1.655 -7.376 1.00 14.41 C ATOM 90 NZ LYS A 6 9.785 -2.055 -8.809 1.00 55.14 N ATOM 0 H LYS A 6 10.128 2.419 -3.507 1.00 3.24 H new ATOM 0 HA LYS A 6 12.671 2.148 -5.004 1.00 74.20 H new ATOM 0 HB2 LYS A 6 11.898 -0.046 -4.482 1.00 2.44 H new ATOM 0 HB3 LYS A 6 10.222 0.379 -4.774 1.00 2.44 H new ATOM 0 HG2 LYS A 6 11.929 0.768 -7.143 1.00 34.54 H new ATOM 0 HG3 LYS A 6 11.928 -0.887 -6.566 1.00 34.54 H new ATOM 0 HD2 LYS A 6 9.230 0.272 -6.556 1.00 53.31 H new ATOM 0 HD3 LYS A 6 9.959 0.334 -8.149 1.00 53.31 H new ATOM 0 HE2 LYS A 6 10.421 -2.243 -6.797 1.00 14.41 H new ATOM 0 HE3 LYS A 6 8.716 -1.883 -6.988 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 9.580 -3.071 -8.897 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 9.088 -1.512 -9.358 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 10.740 -1.862 -9.173 1.00 55.14 H new ATOM 104 N ARG A 7 9.676 3.131 -5.962 1.00 32.10 N ATOM 105 CA ARG A 7 8.962 3.897 -6.976 1.00 51.12 C ATOM 106 C ARG A 7 9.315 5.379 -6.886 1.00 71.40 C ATOM 107 O ARG A 7 9.663 6.008 -7.885 1.00 64.12 O ATOM 108 CB ARG A 7 7.452 3.711 -6.818 1.00 61.24 C ATOM 109 CG ARG A 7 6.684 3.818 -8.125 1.00 52.05 C ATOM 110 CD ARG A 7 5.908 2.544 -8.422 1.00 72.13 C ATOM 111 NE ARG A 7 5.900 2.227 -9.847 1.00 54.44 N ATOM 112 CZ ARG A 7 5.551 1.043 -10.335 1.00 23.54 C ATOM 113 NH1 ARG A 7 5.182 0.067 -9.515 1.00 13.44 N ATOM 114 NH2 ARG A 7 5.568 0.830 -11.644 1.00 31.51 N ATOM 0 H ARG A 7 9.105 2.853 -5.164 1.00 32.10 H new ATOM 0 HA ARG A 7 9.266 3.527 -7.955 1.00 51.12 H new ATOM 0 HB2 ARG A 7 7.260 2.735 -6.372 1.00 61.24 H new ATOM 0 HB3 ARG A 7 7.073 4.459 -6.122 1.00 61.24 H new ATOM 0 HG2 ARG A 7 5.995 4.661 -8.075 1.00 52.05 H new ATOM 0 HG3 ARG A 7 7.378 4.021 -8.941 1.00 52.05 H new ATOM 0 HD2 ARG A 7 6.348 1.714 -7.869 1.00 72.13 H new ATOM 0 HD3 ARG A 7 4.882 2.654 -8.069 1.00 72.13 H new ATOM 0 HE ARG A 7 6.178 2.956 -10.504 1.00 54.44 H new ATOM 0 HH11 ARG A 7 5.166 0.226 -8.508 1.00 13.44 H new ATOM 0 HH12 ARG A 7 4.914 -0.842 -9.892 1.00 13.44 H new ATOM 0 HH21 ARG A 7 5.850 1.577 -12.279 1.00 31.51 H new ATOM 0 HH22 ARG A 7 5.299 -0.081 -12.016 1.00 31.51 H new ATOM 128 N LYS A 8 9.221 5.932 -5.681 1.00 52.25 N ATOM 129 CA LYS A 8 9.531 7.339 -5.458 1.00 52.20 C ATOM 130 C LYS A 8 11.011 7.616 -5.701 1.00 54.05 C ATOM 131 O LYS A 8 11.393 8.110 -6.762 1.00 5.32 O ATOM 132 CB LYS A 8 9.153 7.746 -4.032 1.00 32.22 C ATOM 133 CG LYS A 8 7.734 8.272 -3.905 1.00 51.41 C ATOM 134 CD LYS A 8 6.799 7.224 -3.325 1.00 1.11 C ATOM 135 CE LYS A 8 5.341 7.634 -3.473 1.00 32.10 C ATOM 136 NZ LYS A 8 4.607 7.543 -2.181 1.00 63.32 N ATOM 0 H LYS A 8 8.932 5.426 -4.843 1.00 52.25 H new ATOM 0 HA LYS A 8 8.948 7.930 -6.165 1.00 52.20 H new ATOM 0 HB2 LYS A 8 9.273 6.885 -3.374 1.00 32.22 H new ATOM 0 HB3 LYS A 8 9.847 8.511 -3.685 1.00 32.22 H new ATOM 0 HG2 LYS A 8 7.729 9.157 -3.269 1.00 51.41 H new ATOM 0 HG3 LYS A 8 7.371 8.582 -4.885 1.00 51.41 H new ATOM 0 HD2 LYS A 8 6.963 6.271 -3.828 1.00 1.11 H new ATOM 0 HD3 LYS A 8 7.030 7.072 -2.271 1.00 1.11 H new ATOM 0 HE2 LYS A 8 5.287 8.655 -3.850 1.00 32.10 H new ATOM 0 HE3 LYS A 8 4.857 6.995 -4.212 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 3.618 7.830 -2.323 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 4.637 6.563 -1.833 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 5.053 8.172 -1.483 1.00 63.32 H new ATOM 150 N CYS A 9 11.839 7.294 -4.713 1.00 13.33 N ATOM 151 CA CYS A 9 13.277 7.507 -4.821 1.00 75.22 C ATOM 152 C CYS A 9 14.036 6.194 -4.657 1.00 63.21 C ATOM 153 O CYS A 9 13.924 5.507 -3.643 1.00 2.11 O ATOM 154 CB CYS A 9 13.744 8.514 -3.768 1.00 51.45 C ATOM 155 SG CYS A 9 12.705 9.988 -3.644 1.00 72.55 S ATOM 0 H CYS A 9 11.539 6.885 -3.828 1.00 13.33 H new ATOM 0 HA CYS A 9 13.487 7.905 -5.814 1.00 75.22 H new ATOM 0 HB2 CYS A 9 13.773 8.020 -2.797 1.00 51.45 H new ATOM 0 HB3 CYS A 9 14.764 8.820 -4.001 1.00 51.45 H new ATOM 0 HG CYS A 9 12.233 10.086 -2.437 1.00 72.55 H new ATOM 161 N PRO A 10 14.825 5.835 -5.681 1.00 12.51 N ATOM 162 CA PRO A 10 15.617 4.602 -5.676 1.00 1.22 C ATOM 163 C PRO A 10 16.769 4.656 -4.678 1.00 55.43 C ATOM 164 O PRO A 10 17.863 4.161 -4.950 1.00 32.12 O ATOM 165 CB PRO A 10 16.151 4.517 -7.108 1.00 10.31 C ATOM 166 CG PRO A 10 16.170 5.927 -7.589 1.00 12.21 C ATOM 167 CD PRO A 10 15.006 6.607 -6.922 1.00 74.31 C ATOM 0 HA PRO A 10 15.024 3.738 -5.377 1.00 1.22 H new ATOM 0 HB2 PRO A 10 17.148 4.076 -7.133 1.00 10.31 H new ATOM 0 HB3 PRO A 10 15.511 3.894 -7.733 1.00 10.31 H new ATOM 0 HG2 PRO A 10 17.109 6.416 -7.329 1.00 12.21 H new ATOM 0 HG3 PRO A 10 16.078 5.971 -8.674 1.00 12.21 H new ATOM 0 HD2 PRO A 10 15.218 7.656 -6.715 1.00 74.31 H new ATOM 0 HD3 PRO A 10 14.113 6.579 -7.546 1.00 74.31 H new ATOM 175 N LEU A 11 16.516 5.260 -3.522 1.00 64.02 N ATOM 176 CA LEU A 11 17.533 5.379 -2.483 1.00 14.22 C ATOM 177 C LEU A 11 17.677 4.072 -1.710 1.00 21.33 C ATOM 178 O LEU A 11 18.748 3.467 -1.688 1.00 21.30 O ATOM 179 CB LEU A 11 17.178 6.516 -1.524 1.00 11.33 C ATOM 180 CG LEU A 11 17.689 7.905 -1.910 1.00 2.44 C ATOM 181 CD1 LEU A 11 16.773 8.984 -1.354 1.00 43.10 C ATOM 182 CD2 LEU A 11 19.113 8.106 -1.417 1.00 20.43 C ATOM 0 H LEU A 11 15.616 5.675 -3.281 1.00 64.02 H new ATOM 0 HA LEU A 11 18.485 5.601 -2.964 1.00 14.22 H new ATOM 0 HB2 LEU A 11 16.093 6.562 -1.433 1.00 11.33 H new ATOM 0 HB3 LEU A 11 17.570 6.268 -0.538 1.00 11.33 H new ATOM 0 HG LEU A 11 17.689 7.982 -2.997 1.00 2.44 H new ATOM 0 HD11 LEU A 11 17.152 9.965 -1.639 1.00 43.10 H new ATOM 0 HD12 LEU A 11 15.769 8.852 -1.757 1.00 43.10 H new ATOM 0 HD13 LEU A 11 16.740 8.909 -0.267 1.00 43.10 H new ATOM 0 HD21 LEU A 11 19.459 9.100 -1.701 1.00 20.43 H new ATOM 0 HD22 LEU A 11 19.139 8.009 -0.332 1.00 20.43 H new ATOM 0 HD23 LEU A 11 19.763 7.354 -1.864 1.00 20.43 H new ATOM 194 N PHE A 12 16.590 3.641 -1.079 1.00 11.02 N ATOM 195 CA PHE A 12 16.594 2.404 -0.306 1.00 34.33 C ATOM 196 C PHE A 12 16.113 1.230 -1.154 1.00 45.21 C ATOM 197 O PHE A 12 16.567 0.101 -0.984 1.00 24.04 O ATOM 198 CB PHE A 12 15.709 2.550 0.933 1.00 13.34 C ATOM 199 CG PHE A 12 15.529 1.268 1.695 1.00 4.12 C ATOM 200 CD1 PHE A 12 16.584 0.713 2.402 1.00 2.30 C ATOM 201 CD2 PHE A 12 14.306 0.617 1.704 1.00 65.34 C ATOM 202 CE1 PHE A 12 16.421 -0.466 3.105 1.00 11.25 C ATOM 203 CE2 PHE A 12 14.138 -0.562 2.404 1.00 3.54 C ATOM 204 CZ PHE A 12 15.197 -1.105 3.105 1.00 51.12 C ATOM 0 H PHE A 12 15.695 4.130 -1.088 1.00 11.02 H new ATOM 0 HA PHE A 12 17.618 2.205 0.009 1.00 34.33 H new ATOM 0 HB2 PHE A 12 16.145 3.299 1.595 1.00 13.34 H new ATOM 0 HB3 PHE A 12 14.731 2.923 0.629 1.00 13.34 H new ATOM 0 HD1 PHE A 12 17.544 1.207 2.404 1.00 2.30 H new ATOM 0 HD2 PHE A 12 13.474 1.036 1.157 1.00 65.34 H new ATOM 0 HE1 PHE A 12 17.250 -0.887 3.654 1.00 11.25 H new ATOM 0 HE2 PHE A 12 13.179 -1.059 2.403 1.00 3.54 H new ATOM 0 HZ PHE A 12 15.068 -2.027 3.652 1.00 51.12 H new ATOM 214 N GLY A 13 15.188 1.509 -2.069 1.00 14.50 N ATOM 215 CA GLY A 13 14.659 0.467 -2.930 1.00 33.21 C ATOM 216 C GLY A 13 15.690 -0.051 -3.913 1.00 74.54 C ATOM 217 O GLY A 13 16.248 -1.132 -3.728 1.00 14.33 O ATOM 0 H GLY A 13 14.796 2.437 -2.229 1.00 14.50 H new ATOM 0 HA2 GLY A 13 14.299 -0.359 -2.317 1.00 33.21 H new ATOM 0 HA3 GLY A 13 13.801 0.854 -3.479 1.00 33.21 H new ATOM 221 N LYS A 14 15.943 0.722 -4.965 1.00 41.12 N ATOM 222 CA LYS A 14 16.912 0.336 -5.982 1.00 51.14 C ATOM 223 C LYS A 14 18.337 0.588 -5.500 1.00 23.01 C ATOM 224 O LYS A 14 19.283 -0.041 -5.973 1.00 54.32 O ATOM 225 CB LYS A 14 16.657 1.109 -7.278 1.00 62.33 C ATOM 226 CG LYS A 14 15.184 1.263 -7.615 1.00 44.41 C ATOM 227 CD LYS A 14 14.506 -0.086 -7.782 1.00 60.34 C ATOM 228 CE LYS A 14 13.588 -0.103 -8.995 1.00 14.15 C ATOM 229 NZ LYS A 14 14.349 -0.278 -10.264 1.00 25.52 N ATOM 0 H LYS A 14 15.489 1.620 -5.134 1.00 41.12 H new ATOM 0 HA LYS A 14 16.795 -0.731 -6.173 1.00 51.14 H new ATOM 0 HB2 LYS A 14 17.108 2.098 -7.196 1.00 62.33 H new ATOM 0 HB3 LYS A 14 17.158 0.598 -8.100 1.00 62.33 H new ATOM 0 HG2 LYS A 14 14.686 1.826 -6.826 1.00 44.41 H new ATOM 0 HG3 LYS A 14 15.078 1.840 -8.533 1.00 44.41 H new ATOM 0 HD2 LYS A 14 15.262 -0.864 -7.886 1.00 60.34 H new ATOM 0 HD3 LYS A 14 13.931 -0.319 -6.886 1.00 60.34 H new ATOM 0 HE2 LYS A 14 12.864 -0.911 -8.891 1.00 14.15 H new ATOM 0 HE3 LYS A 14 13.023 0.828 -9.036 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 13.688 -0.284 -11.067 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 15.022 0.507 -10.376 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 14.868 -1.179 -10.236 1.00 25.52 H new ATOM 243 N GLY A 15 18.482 1.512 -4.556 1.00 20.24 N ATOM 244 CA GLY A 15 19.795 1.830 -4.024 1.00 62.31 C ATOM 245 C GLY A 15 20.217 0.885 -2.916 1.00 61.43 C ATOM 246 O GLY A 15 21.319 0.341 -2.941 1.00 13.30 O ATOM 0 H GLY A 15 17.714 2.046 -4.150 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.529 1.791 -4.829 1.00 62.31 H new ATOM 0 HA3 GLY A 15 19.792 2.852 -3.644 1.00 62.31 H new ATOM 250 N GLY A 16 19.337 0.690 -1.940 1.00 32.43 N ATOM 251 CA GLY A 16 19.642 -0.194 -0.830 1.00 50.35 C ATOM 252 C GLY A 16 19.421 -1.654 -1.175 1.00 62.11 C ATOM 253 O GLY A 16 18.314 -2.172 -1.032 1.00 73.03 O ATOM 0 H GLY A 16 18.417 1.129 -1.898 1.00 32.43 H new ATOM 0 HA2 GLY A 16 20.679 -0.048 -0.527 1.00 50.35 H new ATOM 0 HA3 GLY A 16 19.020 0.073 0.025 1.00 50.35 H new ATOM 258 N LYS B 1 17.718 2.549 5.000 1.00 31.34 N ATOM 259 CA LYS B 1 17.912 3.771 4.229 1.00 44.14 C ATOM 260 C LYS B 1 16.573 4.413 3.881 1.00 65.23 C ATOM 261 O LYS B 1 16.516 5.581 3.494 1.00 5.03 O ATOM 262 CB LYS B 1 18.695 3.472 2.948 1.00 44.12 C ATOM 263 CG LYS B 1 19.911 4.363 2.756 1.00 74.30 C ATOM 264 CD LYS B 1 21.198 3.557 2.751 1.00 52.42 C ATOM 265 CE LYS B 1 22.351 4.351 2.158 1.00 64.04 C ATOM 266 NZ LYS B 1 23.278 3.485 1.379 1.00 31.23 N ATOM 0 H1 LYS B 1 18.628 2.241 5.397 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.046 2.729 5.773 1.00 31.34 H new ATOM 0 H3 LYS B 1 17.341 1.804 4.380 1.00 31.34 H new ATOM 0 HA LYS B 1 18.482 4.470 4.841 1.00 44.14 H new ATOM 0 HB2 LYS B 1 19.017 2.431 2.964 1.00 44.12 H new ATOM 0 HB3 LYS B 1 18.031 3.588 2.091 1.00 44.12 H new ATOM 0 HG2 LYS B 1 19.819 4.908 1.817 1.00 74.30 H new ATOM 0 HG3 LYS B 1 19.949 5.105 3.553 1.00 74.30 H new ATOM 0 HD2 LYS B 1 21.446 3.259 3.770 1.00 52.42 H new ATOM 0 HD3 LYS B 1 21.053 2.641 2.178 1.00 52.42 H new ATOM 0 HE2 LYS B 1 21.957 5.135 1.511 1.00 64.04 H new ATOM 0 HE3 LYS B 1 22.902 4.845 2.959 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 24.050 4.064 0.991 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 23.674 2.752 2.001 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 22.759 3.034 0.599 1.00 31.23 H new ATOM 280 N TYR B 2 15.500 3.644 4.022 1.00 75.14 N ATOM 281 CA TYR B 2 14.161 4.138 3.721 1.00 71.03 C ATOM 282 C TYR B 2 13.904 5.474 4.414 1.00 30.14 C ATOM 283 O TYR B 2 13.181 6.324 3.896 1.00 43.21 O ATOM 284 CB TYR B 2 13.108 3.116 4.153 1.00 75.24 C ATOM 285 CG TYR B 2 13.390 2.489 5.500 1.00 1.33 C ATOM 286 CD1 TYR B 2 13.945 1.218 5.594 1.00 52.52 C ATOM 287 CD2 TYR B 2 13.102 3.166 6.678 1.00 53.11 C ATOM 288 CE1 TYR B 2 14.204 0.641 6.822 1.00 52.33 C ATOM 289 CE2 TYR B 2 13.360 2.597 7.910 1.00 53.34 C ATOM 290 CZ TYR B 2 13.910 1.334 7.977 1.00 54.44 C ATOM 291 OH TYR B 2 14.166 0.763 9.202 1.00 12.44 O ATOM 0 H TYR B 2 15.530 2.676 4.343 1.00 75.14 H new ATOM 0 HA TYR B 2 14.091 4.289 2.644 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.133 3.603 4.185 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.047 2.329 3.401 1.00 75.24 H new ATOM 0 HD1 TYR B 2 14.178 0.672 4.691 1.00 52.52 H new ATOM 0 HD2 TYR B 2 12.669 4.154 6.630 1.00 53.11 H new ATOM 0 HE1 TYR B 2 14.635 -0.348 6.877 1.00 52.33 H new ATOM 0 HE2 TYR B 2 13.132 3.138 8.816 1.00 53.34 H new ATOM 0 HH TYR B 2 14.132 1.452 9.898 1.00 12.44 H new ATOM 301 N GLU B 3 14.505 5.648 5.586 1.00 15.12 N ATOM 302 CA GLU B 3 14.341 6.880 6.351 1.00 51.41 C ATOM 303 C GLU B 3 14.496 8.103 5.452 1.00 1.44 C ATOM 304 O GLU B 3 13.616 8.962 5.396 1.00 53.22 O ATOM 305 CB GLU B 3 15.360 6.938 7.491 1.00 2.21 C ATOM 306 CG GLU B 3 16.709 6.339 7.132 1.00 13.10 C ATOM 307 CD GLU B 3 17.869 7.237 7.517 1.00 31.14 C ATOM 308 OE1 GLU B 3 18.928 6.703 7.906 1.00 20.33 O ATOM 309 OE2 GLU B 3 17.716 8.473 7.431 1.00 74.41 O ATOM 0 H GLU B 3 15.109 4.954 6.027 1.00 15.12 H new ATOM 0 HA GLU B 3 13.336 6.885 6.772 1.00 51.41 H new ATOM 0 HB2 GLU B 3 15.501 7.977 7.789 1.00 2.21 H new ATOM 0 HB3 GLU B 3 14.956 6.411 8.355 1.00 2.21 H new ATOM 0 HG2 GLU B 3 16.819 5.376 7.631 1.00 13.10 H new ATOM 0 HG3 GLU B 3 16.743 6.148 6.059 1.00 13.10 H new ATOM 316 N ILE B 4 15.623 8.175 4.751 1.00 62.15 N ATOM 317 CA ILE B 4 15.895 9.291 3.854 1.00 62.13 C ATOM 318 C ILE B 4 14.859 9.363 2.737 1.00 24.44 C ATOM 319 O ILE B 4 14.740 10.378 2.050 1.00 45.51 O ATOM 320 CB ILE B 4 17.299 9.186 3.231 1.00 62.42 C ATOM 321 CG1 ILE B 4 18.352 8.992 4.325 1.00 73.21 C ATOM 322 CG2 ILE B 4 17.607 10.426 2.406 1.00 5.44 C ATOM 323 CD1 ILE B 4 18.892 7.580 4.400 1.00 14.42 C ATOM 0 H ILE B 4 16.362 7.473 4.787 1.00 62.15 H new ATOM 0 HA ILE B 4 15.842 10.198 4.456 1.00 62.13 H new ATOM 0 HB ILE B 4 17.324 8.319 2.570 1.00 62.42 H new ATOM 0 HG12 ILE B 4 19.179 9.680 4.148 1.00 73.21 H new ATOM 0 HG13 ILE B 4 17.917 9.258 5.288 1.00 73.21 H new ATOM 0 HG21 ILE B 4 18.603 10.336 1.972 1.00 5.44 H new ATOM 0 HG22 ILE B 4 16.871 10.524 1.608 1.00 5.44 H new ATOM 0 HG23 ILE B 4 17.568 11.308 3.046 1.00 5.44 H new ATOM 0 HD11 ILE B 4 19.633 7.516 5.197 1.00 14.42 H new ATOM 0 HD12 ILE B 4 18.075 6.889 4.608 1.00 14.42 H new ATOM 0 HD13 ILE B 4 19.357 7.317 3.450 1.00 14.42 H new ATOM 335 N THR B 5 14.111 8.279 2.559 1.00 4.24 N ATOM 336 CA THR B 5 13.086 8.218 1.526 1.00 23.03 C ATOM 337 C THR B 5 11.713 8.563 2.093 1.00 44.35 C ATOM 338 O THR B 5 10.810 8.967 1.359 1.00 1.32 O ATOM 339 CB THR B 5 13.023 6.822 0.878 1.00 35.34 C ATOM 340 OG1 THR B 5 14.247 6.117 1.115 1.00 65.03 O ATOM 341 CG2 THR B 5 12.778 6.932 -0.620 1.00 21.53 C ATOM 0 H THR B 5 14.196 7.430 3.118 1.00 4.24 H new ATOM 0 HA THR B 5 13.359 8.951 0.767 1.00 23.03 H new ATOM 0 HB THR B 5 12.195 6.274 1.327 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.199 5.230 0.702 1.00 65.03 H new ATOM 0 HG21 THR B 5 12.737 5.934 -1.056 1.00 21.53 H new ATOM 0 HG22 THR B 5 11.832 7.444 -0.797 1.00 21.53 H new ATOM 0 HG23 THR B 5 13.589 7.497 -1.081 1.00 21.53 H new ATOM 349 N THR B 6 11.561 8.404 3.404 1.00 63.53 N ATOM 350 CA THR B 6 10.299 8.698 4.070 1.00 43.54 C ATOM 351 C THR B 6 10.433 9.900 4.997 1.00 22.11 C ATOM 352 O THR B 6 9.478 10.287 5.670 1.00 50.31 O ATOM 353 CB THR B 6 9.797 7.490 4.883 1.00 64.24 C ATOM 354 OG1 THR B 6 8.830 7.918 5.848 1.00 44.33 O ATOM 355 CG2 THR B 6 10.952 6.795 5.587 1.00 74.41 C ATOM 0 H THR B 6 12.298 8.073 4.026 1.00 63.53 H new ATOM 0 HA THR B 6 9.575 8.925 3.287 1.00 43.54 H new ATOM 0 HB THR B 6 9.334 6.783 4.195 1.00 64.24 H new ATOM 0 HG1 THR B 6 8.532 8.826 5.632 1.00 44.33 H new ATOM 0 HG21 THR B 6 10.574 5.945 6.155 1.00 74.41 H new ATOM 0 HG22 THR B 6 11.672 6.445 4.847 1.00 74.41 H new ATOM 0 HG23 THR B 6 11.440 7.496 6.265 1.00 74.41 H new ATOM 363 N ILE B 7 11.625 10.488 5.027 1.00 34.42 N ATOM 364 CA ILE B 7 11.882 11.648 5.872 1.00 4.31 C ATOM 365 C ILE B 7 12.136 12.894 5.030 1.00 21.24 C ATOM 366 O ILE B 7 11.903 14.017 5.479 1.00 21.14 O ATOM 367 CB ILE B 7 13.090 11.413 6.798 1.00 44.31 C ATOM 368 CG1 ILE B 7 12.774 10.313 7.814 1.00 24.42 C ATOM 369 CG2 ILE B 7 13.472 12.703 7.507 1.00 73.41 C ATOM 370 CD1 ILE B 7 11.707 10.700 8.812 1.00 40.12 C ATOM 0 H ILE B 7 12.427 10.180 4.477 1.00 34.42 H new ATOM 0 HA ILE B 7 10.991 11.799 6.482 1.00 4.31 H new ATOM 0 HB ILE B 7 13.937 11.090 6.193 1.00 44.31 H new ATOM 0 HG12 ILE B 7 12.453 9.418 7.280 1.00 24.42 H new ATOM 0 HG13 ILE B 7 13.686 10.054 8.352 1.00 24.42 H new ATOM 0 HG21 ILE B 7 14.327 12.521 8.158 1.00 73.41 H new ATOM 0 HG22 ILE B 7 13.733 13.461 6.768 1.00 73.41 H new ATOM 0 HG23 ILE B 7 12.630 13.053 8.104 1.00 73.41 H new ATOM 0 HD11 ILE B 7 11.535 9.872 9.500 1.00 40.12 H new ATOM 0 HD12 ILE B 7 12.033 11.576 9.372 1.00 40.12 H new ATOM 0 HD13 ILE B 7 10.782 10.931 8.284 1.00 40.12 H new ATOM 382 N HIS B 8 12.614 12.689 3.807 1.00 32.25 N ATOM 383 CA HIS B 8 12.898 13.796 2.901 1.00 74.41 C ATOM 384 C HIS B 8 11.856 13.869 1.790 1.00 43.21 C ATOM 385 O HIS B 8 11.834 14.819 1.007 1.00 13.54 O ATOM 386 CB HIS B 8 14.294 13.645 2.298 1.00 44.20 C ATOM 387 CG HIS B 8 15.219 14.772 2.638 1.00 64.53 C ATOM 388 ND1 HIS B 8 16.037 14.767 3.748 1.00 70.32 N ATOM 389 CD2 HIS B 8 15.455 15.945 2.004 1.00 63.12 C ATOM 390 CE1 HIS B 8 16.735 15.888 3.784 1.00 33.42 C ATOM 391 NE2 HIS B 8 16.400 16.621 2.737 1.00 62.24 N ATOM 0 H HIS B 8 12.813 11.766 3.420 1.00 32.25 H new ATOM 0 HA HIS B 8 12.857 14.722 3.475 1.00 74.41 H new ATOM 0 HB2 HIS B 8 14.732 12.709 2.646 1.00 44.20 H new ATOM 0 HB3 HIS B 8 14.206 13.572 1.214 1.00 44.20 H new ATOM 0 HD2 HIS B 8 14.987 16.286 1.092 1.00 63.12 H new ATOM 0 HE1 HIS B 8 17.457 16.159 4.540 1.00 33.42 H new ATOM 0 HE2 HIS B 8 16.781 17.539 2.510 1.00 62.24 H new ATOM 399 N ASN B 9 10.994 12.860 1.725 1.00 60.42 N ATOM 400 CA ASN B 9 9.950 12.809 0.709 1.00 0.42 C ATOM 401 C ASN B 9 8.566 12.773 1.350 1.00 22.32 C ATOM 402 O ASN B 9 7.578 12.420 0.705 1.00 75.41 O ATOM 403 CB ASN B 9 10.140 11.583 -0.187 1.00 60.52 C ATOM 404 CG ASN B 9 11.588 11.383 -0.591 1.00 42.41 C ATOM 405 OD1 ASN B 9 12.094 10.260 -0.591 1.00 11.41 O ATOM 406 ND2 ASN B 9 12.262 12.473 -0.940 1.00 30.03 N ATOM 0 H ASN B 9 10.998 12.066 2.365 1.00 60.42 H new ATOM 0 HA ASN B 9 10.026 13.711 0.102 1.00 0.42 H new ATOM 0 HB2 ASN B 9 9.785 10.695 0.336 1.00 60.52 H new ATOM 0 HB3 ASN B 9 9.527 11.692 -1.082 1.00 60.52 H new ATOM 0 HD21 ASN B 9 13.239 12.400 -1.223 1.00 30.03 H new ATOM 0 HD22 ASN B 9 11.802 13.383 -0.925 1.00 30.03 H new ATOM 413 N LEU B 10 8.502 13.142 2.625 1.00 12.12 N ATOM 414 CA LEU B 10 7.239 13.154 3.356 1.00 31.05 C ATOM 415 C LEU B 10 6.874 14.569 3.790 1.00 32.23 C ATOM 416 O LEU B 10 5.718 14.855 4.103 1.00 13.21 O ATOM 417 CB LEU B 10 7.327 12.239 4.580 1.00 41.42 C ATOM 418 CG LEU B 10 7.687 12.920 5.901 1.00 74.24 C ATOM 419 CD1 LEU B 10 7.563 11.939 7.057 1.00 22.24 C ATOM 420 CD2 LEU B 10 9.094 13.497 5.837 1.00 43.22 C ATOM 0 H LEU B 10 9.310 13.437 3.174 1.00 12.12 H new ATOM 0 HA LEU B 10 6.459 12.786 2.690 1.00 31.05 H new ATOM 0 HB2 LEU B 10 6.368 11.736 4.703 1.00 41.42 H new ATOM 0 HB3 LEU B 10 8.069 11.466 4.379 1.00 41.42 H new ATOM 0 HG LEU B 10 6.987 13.739 6.069 1.00 74.24 H new ATOM 0 HD11 LEU B 10 7.823 12.440 7.989 1.00 22.24 H new ATOM 0 HD12 LEU B 10 6.538 11.573 7.115 1.00 22.24 H new ATOM 0 HD13 LEU B 10 8.239 11.099 6.896 1.00 22.24 H new ATOM 0 HD21 LEU B 10 9.334 13.978 6.785 1.00 43.22 H new ATOM 0 HD22 LEU B 10 9.808 12.695 5.646 1.00 43.22 H new ATOM 0 HD23 LEU B 10 9.150 14.231 5.034 1.00 43.22 H new ATOM 432 N PHE B 11 7.866 15.453 3.804 1.00 40.31 N ATOM 433 CA PHE B 11 7.649 16.839 4.198 1.00 11.11 C ATOM 434 C PHE B 11 6.982 17.627 3.074 1.00 24.41 C ATOM 435 O PHE B 11 6.563 18.769 3.265 1.00 61.42 O ATOM 436 CB PHE B 11 8.977 17.498 4.579 1.00 34.23 C ATOM 437 CG PHE B 11 8.990 18.060 5.972 1.00 65.12 C ATOM 438 CD1 PHE B 11 8.493 17.323 7.035 1.00 12.41 C ATOM 439 CD2 PHE B 11 9.500 19.324 6.218 1.00 35.22 C ATOM 440 CE1 PHE B 11 8.504 17.837 8.318 1.00 72.21 C ATOM 441 CE2 PHE B 11 9.514 19.843 7.500 1.00 61.44 C ATOM 442 CZ PHE B 11 9.014 19.098 8.550 1.00 50.12 C ATOM 0 H PHE B 11 8.828 15.234 3.547 1.00 40.31 H new ATOM 0 HA PHE B 11 6.987 16.844 5.064 1.00 11.11 H new ATOM 0 HB2 PHE B 11 9.778 16.764 4.484 1.00 34.23 H new ATOM 0 HB3 PHE B 11 9.193 18.298 3.871 1.00 34.23 H new ATOM 0 HD1 PHE B 11 8.092 16.336 6.859 1.00 12.41 H new ATOM 0 HD2 PHE B 11 9.891 19.911 5.400 1.00 35.22 H new ATOM 0 HE1 PHE B 11 8.114 17.252 9.138 1.00 72.21 H new ATOM 0 HE2 PHE B 11 9.915 20.829 7.680 1.00 61.44 H new ATOM 0 HZ PHE B 11 9.022 19.502 9.552 1.00 50.12 H new ATOM 452 N ARG B 12 6.889 17.008 1.902 1.00 1.31 N ATOM 453 CA ARG B 12 6.276 17.650 0.746 1.00 12.33 C ATOM 454 C ARG B 12 4.908 17.043 0.448 1.00 13.44 C ATOM 455 O ARG B 12 3.981 17.742 0.038 1.00 72.44 O ATOM 456 CB ARG B 12 7.181 17.518 -0.479 1.00 53.25 C ATOM 457 CG ARG B 12 8.446 18.358 -0.395 1.00 31.52 C ATOM 458 CD ARG B 12 9.594 17.714 -1.158 1.00 15.12 C ATOM 459 NE ARG B 12 10.573 18.701 -1.608 1.00 35.11 N ATOM 460 CZ ARG B 12 10.327 19.602 -2.551 1.00 0.10 C ATOM 461 NH1 ARG B 12 9.141 19.643 -3.142 1.00 63.31 N ATOM 462 NH2 ARG B 12 11.269 20.466 -2.907 1.00 51.11 N ATOM 0 H ARG B 12 7.230 16.063 1.728 1.00 1.31 H new ATOM 0 HA ARG B 12 6.143 18.707 0.978 1.00 12.33 H new ATOM 0 HB2 ARG B 12 7.458 16.471 -0.605 1.00 53.25 H new ATOM 0 HB3 ARG B 12 6.620 17.808 -1.367 1.00 53.25 H new ATOM 0 HG2 ARG B 12 8.252 19.352 -0.798 1.00 31.52 H new ATOM 0 HG3 ARG B 12 8.729 18.488 0.650 1.00 31.52 H new ATOM 0 HD2 ARG B 12 10.086 16.979 -0.521 1.00 15.12 H new ATOM 0 HD3 ARG B 12 9.200 17.175 -2.020 1.00 15.12 H new ATOM 0 HE ARG B 12 11.496 18.697 -1.174 1.00 35.11 H new ATOM 0 HH11 ARG B 12 8.414 18.981 -2.872 1.00 63.31 H new ATOM 0 HH12 ARG B 12 8.956 20.337 -3.866 1.00 63.31 H new ATOM 0 HH21 ARG B 12 12.183 20.438 -2.456 1.00 51.11 H new ATOM 0 HH22 ARG B 12 11.079 21.158 -3.632 1.00 51.11 H new ATOM 476 N LYS B 13 4.789 15.736 0.656 1.00 11.54 N ATOM 477 CA LYS B 13 3.536 15.032 0.412 1.00 32.10 C ATOM 478 C LYS B 13 3.040 14.347 1.681 1.00 13.04 C ATOM 479 O LYS B 13 2.423 13.283 1.623 1.00 24.23 O ATOM 480 CB LYS B 13 3.717 13.997 -0.702 1.00 12.11 C ATOM 481 CG LYS B 13 4.483 14.525 -1.903 1.00 23.41 C ATOM 482 CD LYS B 13 4.244 13.670 -3.136 1.00 13.50 C ATOM 483 CE LYS B 13 5.420 13.737 -4.098 1.00 25.31 C ATOM 484 NZ LYS B 13 4.975 13.942 -5.504 1.00 72.55 N ATOM 0 H LYS B 13 5.547 15.142 0.994 1.00 11.54 H new ATOM 0 HA LYS B 13 2.791 15.765 0.102 1.00 32.10 H new ATOM 0 HB2 LYS B 13 4.241 13.130 -0.300 1.00 12.11 H new ATOM 0 HB3 LYS B 13 2.736 13.653 -1.030 1.00 12.11 H new ATOM 0 HG2 LYS B 13 4.179 15.552 -2.107 1.00 23.41 H new ATOM 0 HG3 LYS B 13 5.549 14.547 -1.675 1.00 23.41 H new ATOM 0 HD2 LYS B 13 4.077 12.636 -2.836 1.00 13.50 H new ATOM 0 HD3 LYS B 13 3.339 14.005 -3.642 1.00 13.50 H new ATOM 0 HE2 LYS B 13 6.083 14.551 -3.805 1.00 25.31 H new ATOM 0 HE3 LYS B 13 5.997 12.815 -4.031 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 5.806 13.982 -6.129 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 4.362 13.153 -5.793 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 4.446 14.835 -5.574 1.00 72.55 H new ATOM 498 N LEU B 14 3.312 14.963 2.826 1.00 52.22 N ATOM 499 CA LEU B 14 2.893 14.413 4.110 1.00 14.12 C ATOM 500 C LEU B 14 1.426 13.994 4.069 1.00 60.32 C ATOM 501 O LEU B 14 1.014 13.067 4.767 1.00 12.42 O ATOM 502 CB LEU B 14 3.110 15.439 5.222 1.00 51.34 C ATOM 503 CG LEU B 14 3.816 14.927 6.478 1.00 62.44 C ATOM 504 CD1 LEU B 14 4.732 15.997 7.051 1.00 62.31 C ATOM 505 CD2 LEU B 14 2.798 14.482 7.519 1.00 63.30 C ATOM 0 H LEU B 14 3.821 15.844 2.891 1.00 52.22 H new ATOM 0 HA LEU B 14 3.499 13.531 4.315 1.00 14.12 H new ATOM 0 HB2 LEU B 14 3.689 16.268 4.816 1.00 51.34 H new ATOM 0 HB3 LEU B 14 2.139 15.841 5.513 1.00 51.34 H new ATOM 0 HG LEU B 14 4.425 14.066 6.202 1.00 62.44 H new ATOM 0 HD11 LEU B 14 5.225 15.614 7.944 1.00 62.31 H new ATOM 0 HD12 LEU B 14 5.484 16.268 6.309 1.00 62.31 H new ATOM 0 HD13 LEU B 14 4.145 16.878 7.311 1.00 62.31 H new ATOM 0 HD21 LEU B 14 3.319 14.121 8.406 1.00 63.30 H new ATOM 0 HD22 LEU B 14 2.162 15.325 7.790 1.00 63.30 H new ATOM 0 HD23 LEU B 14 2.183 13.681 7.108 1.00 63.30 H new ATOM 517 N THR B 15 0.642 14.682 3.244 1.00 35.20 N ATOM 518 CA THR B 15 -0.778 14.381 3.112 1.00 71.31 C ATOM 519 C THR B 15 -1.005 12.894 2.865 1.00 61.23 C ATOM 520 O THR B 15 -1.997 12.324 3.319 1.00 50.15 O ATOM 521 CB THR B 15 -1.417 15.183 1.962 1.00 0.12 C ATOM 522 OG1 THR B 15 -2.844 15.107 2.045 1.00 43.52 O ATOM 523 CG2 THR B 15 -0.954 14.656 0.612 1.00 64.34 C ATOM 0 H THR B 15 0.967 15.451 2.658 1.00 35.20 H new ATOM 0 HA THR B 15 -1.250 14.667 4.052 1.00 71.31 H new ATOM 0 HB THR B 15 -1.103 16.223 2.056 1.00 0.12 H new ATOM 0 HG1 THR B 15 -3.242 15.621 1.311 1.00 43.52 H new ATOM 0 HG21 THR B 15 -1.418 15.238 -0.184 1.00 64.34 H new ATOM 0 HG22 THR B 15 0.130 14.743 0.540 1.00 64.34 H new ATOM 0 HG23 THR B 15 -1.242 13.609 0.512 1.00 64.34 H new ATOM 531 N HIS B 16 -0.077 12.270 2.147 1.00 53.20 N ATOM 532 CA HIS B 16 -0.176 10.847 1.842 1.00 70.54 C ATOM 533 C HIS B 16 0.069 10.005 3.091 1.00 64.30 C ATOM 534 O HIS B 16 1.125 10.098 3.716 1.00 55.32 O ATOM 535 CB HIS B 16 0.829 10.466 0.752 1.00 12.51 C ATOM 536 CG HIS B 16 0.663 11.249 -0.514 1.00 41.10 C ATOM 537 ND1 HIS B 16 -0.395 11.945 -0.993 1.00 2.14 N flip ATOM 538 CD2 HIS B 16 1.662 11.378 -1.455 1.00 23.11 C flip ATOM 539 CE1 HIS B 16 -0.018 12.476 -2.202 1.00 64.34 C flip ATOM 540 NE2 HIS B 16 1.228 12.120 -2.458 1.00 54.30 N flip ATOM 0 H HIS B 16 0.752 12.727 1.766 1.00 53.20 H new ATOM 0 HA HIS B 16 -1.185 10.647 1.482 1.00 70.54 H new ATOM 0 HB2 HIS B 16 1.839 10.615 1.132 1.00 12.51 H new ATOM 0 HB3 HIS B 16 0.726 9.404 0.529 1.00 12.51 H new ATOM 0 HD2 HIS B 16 2.647 10.940 -1.383 1.00 23.11 H new ATOM 0 HE1 HIS B 16 -0.640 13.086 -2.840 1.00 64.34 H new ATOM 0 HE2 HIS B 16 1.763 12.374 -3.288 1.00 54.30 H new ATOM 548 N ARG B 17 -0.916 9.187 3.448 1.00 33.12 N ATOM 549 CA ARG B 17 -0.808 8.331 4.624 1.00 72.52 C ATOM 550 C ARG B 17 -0.356 6.927 4.234 1.00 11.05 C ATOM 551 O ARG B 17 -0.742 5.941 4.865 1.00 74.14 O ATOM 552 CB ARG B 17 -2.150 8.261 5.355 1.00 13.15 C ATOM 553 CG ARG B 17 -3.283 7.722 4.498 1.00 65.24 C ATOM 554 CD ARG B 17 -4.411 8.735 4.365 1.00 13.41 C ATOM 555 NE ARG B 17 -4.901 9.182 5.667 1.00 22.45 N ATOM 556 CZ ARG B 17 -5.745 8.480 6.415 1.00 70.41 C ATOM 557 NH1 ARG B 17 -6.191 7.305 5.992 1.00 51.12 N ATOM 558 NH2 ARG B 17 -6.145 8.954 7.588 1.00 73.41 N ATOM 0 H ARG B 17 -1.797 9.099 2.941 1.00 33.12 H new ATOM 0 HA ARG B 17 -0.061 8.763 5.290 1.00 72.52 H new ATOM 0 HB2 ARG B 17 -2.041 7.630 6.237 1.00 13.15 H new ATOM 0 HB3 ARG B 17 -2.415 9.258 5.707 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -2.903 7.467 3.509 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -3.668 6.802 4.938 1.00 65.24 H new ATOM 0 HD2 ARG B 17 -4.061 9.595 3.795 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -5.232 8.292 3.801 1.00 13.41 H new ATOM 0 HE ARG B 17 -4.577 10.082 6.021 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -5.886 6.938 5.090 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -6.839 6.768 6.568 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -5.804 9.858 7.916 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -6.793 8.415 8.162 1.00 73.41 H new ATOM 572 N LEU B 18 0.465 6.843 3.193 1.00 24.12 N ATOM 573 CA LEU B 18 0.971 5.559 2.719 1.00 72.32 C ATOM 574 C LEU B 18 2.493 5.509 2.802 1.00 34.22 C ATOM 575 O LEU B 18 3.135 4.703 2.128 1.00 41.44 O ATOM 576 CB LEU B 18 0.517 5.311 1.279 1.00 60.54 C ATOM 577 CG LEU B 18 -0.968 5.535 0.994 1.00 31.05 C ATOM 578 CD1 LEU B 18 -1.180 5.923 -0.461 1.00 23.11 C ATOM 579 CD2 LEU B 18 -1.770 4.288 1.338 1.00 3.40 C ATOM 0 H LEU B 18 0.795 7.648 2.661 1.00 24.12 H new ATOM 0 HA LEU B 18 0.566 4.777 3.361 1.00 72.32 H new ATOM 0 HB2 LEU B 18 1.094 5.960 0.621 1.00 60.54 H new ATOM 0 HB3 LEU B 18 0.766 4.284 1.013 1.00 60.54 H new ATOM 0 HG LEU B 18 -1.320 6.354 1.621 1.00 31.05 H new ATOM 0 HD11 LEU B 18 -2.243 6.078 -0.645 1.00 23.11 H new ATOM 0 HD12 LEU B 18 -0.636 6.843 -0.675 1.00 23.11 H new ATOM 0 HD13 LEU B 18 -0.813 5.126 -1.107 1.00 23.11 H new ATOM 0 HD21 LEU B 18 -2.825 4.465 1.129 1.00 3.40 H new ATOM 0 HD22 LEU B 18 -1.416 3.451 0.737 1.00 3.40 H new ATOM 0 HD23 LEU B 18 -1.644 4.054 2.395 1.00 3.40 H new ATOM 591 N PHE B 19 3.064 6.374 3.633 1.00 11.44 N ATOM 592 CA PHE B 19 4.510 6.427 3.805 1.00 74.13 C ATOM 593 C PHE B 19 4.896 6.168 5.259 1.00 51.34 C ATOM 594 O PHE B 19 5.857 5.451 5.539 1.00 10.43 O ATOM 595 CB PHE B 19 5.049 7.789 3.359 1.00 65.41 C ATOM 596 CG PHE B 19 6.245 7.694 2.454 1.00 31.01 C ATOM 597 CD1 PHE B 19 7.258 6.787 2.717 1.00 15.02 C ATOM 598 CD2 PHE B 19 6.353 8.511 1.341 1.00 62.24 C ATOM 599 CE1 PHE B 19 8.359 6.696 1.886 1.00 51.10 C ATOM 600 CE2 PHE B 19 7.452 8.425 0.507 1.00 43.03 C ATOM 601 CZ PHE B 19 8.456 7.517 0.780 1.00 42.35 C ATOM 0 H PHE B 19 2.547 7.048 4.198 1.00 11.44 H new ATOM 0 HA PHE B 19 4.952 5.647 3.185 1.00 74.13 H new ATOM 0 HB2 PHE B 19 4.257 8.334 2.845 1.00 65.41 H new ATOM 0 HB3 PHE B 19 5.316 8.372 4.241 1.00 65.41 H new ATOM 0 HD1 PHE B 19 7.187 6.143 3.581 1.00 15.02 H new ATOM 0 HD2 PHE B 19 5.571 9.223 1.122 1.00 62.24 H new ATOM 0 HE1 PHE B 19 9.142 5.984 2.101 1.00 51.10 H new ATOM 0 HE2 PHE B 19 7.525 9.068 -0.358 1.00 43.03 H new ATOM 0 HZ PHE B 19 9.316 7.449 0.130 1.00 42.35 H new ATOM 611 N ARG B 20 4.140 6.757 6.180 1.00 54.34 N ATOM 612 CA ARG B 20 4.402 6.592 7.603 1.00 72.41 C ATOM 613 C ARG B 20 3.367 5.671 8.244 1.00 44.41 C ATOM 614 O ARG B 20 3.668 4.945 9.192 1.00 12.14 O ATOM 615 CB ARG B 20 4.396 7.950 8.307 1.00 55.44 C ATOM 616 CG ARG B 20 5.585 8.826 7.949 1.00 51.22 C ATOM 617 CD ARG B 20 6.890 8.218 8.437 1.00 41.24 C ATOM 618 NE ARG B 20 7.801 9.229 8.967 1.00 63.53 N ATOM 619 CZ ARG B 20 7.605 9.865 10.116 1.00 71.21 C ATOM 620 NH1 ARG B 20 6.536 9.595 10.853 1.00 73.22 N ATOM 621 NH2 ARG B 20 8.479 10.773 10.532 1.00 23.14 N ATOM 0 H ARG B 20 3.341 7.353 5.965 1.00 54.34 H new ATOM 0 HA ARG B 20 5.387 6.138 7.714 1.00 72.41 H new ATOM 0 HB2 ARG B 20 3.477 8.478 8.053 1.00 55.44 H new ATOM 0 HB3 ARG B 20 4.384 7.791 9.385 1.00 55.44 H new ATOM 0 HG2 ARG B 20 5.627 8.961 6.868 1.00 51.22 H new ATOM 0 HG3 ARG B 20 5.456 9.815 8.389 1.00 51.22 H new ATOM 0 HD2 ARG B 20 6.679 7.479 9.210 1.00 41.24 H new ATOM 0 HD3 ARG B 20 7.373 7.690 7.615 1.00 41.24 H new ATOM 0 HE ARG B 20 8.634 9.459 8.425 1.00 63.53 H new ATOM 0 HH11 ARG B 20 5.862 8.897 10.538 1.00 73.22 H new ATOM 0 HH12 ARG B 20 6.388 10.085 11.735 1.00 73.22 H new ATOM 0 HH21 ARG B 20 9.303 10.983 9.969 1.00 23.14 H new ATOM 0 HH22 ARG B 20 8.327 11.261 11.415 1.00 23.14 H new ATOM 635 N ARG B 21 2.146 5.707 7.719 1.00 12.23 N ATOM 636 CA ARG B 21 1.066 4.878 8.240 1.00 40.31 C ATOM 637 C ARG B 21 1.008 3.539 7.512 1.00 42.14 C ATOM 638 O ARG B 21 0.296 2.625 7.926 1.00 3.44 O ATOM 639 CB ARG B 21 -0.274 5.603 8.104 1.00 74.10 C ATOM 640 CG ARG B 21 -0.526 6.628 9.197 1.00 23.32 C ATOM 641 CD ARG B 21 -1.781 7.441 8.921 1.00 63.22 C ATOM 642 NE ARG B 21 -2.309 8.063 10.132 1.00 41.25 N ATOM 643 CZ ARG B 21 -1.773 9.136 10.701 1.00 73.42 C ATOM 644 NH1 ARG B 21 -0.699 9.705 10.171 1.00 54.24 N ATOM 645 NH2 ARG B 21 -2.311 9.644 11.803 1.00 0.24 N ATOM 0 H ARG B 21 1.881 6.301 6.934 1.00 12.23 H new ATOM 0 HA ARG B 21 1.264 4.690 9.295 1.00 40.31 H new ATOM 0 HB2 ARG B 21 -0.311 6.101 7.135 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -1.078 4.867 8.115 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -0.624 6.121 10.157 1.00 23.32 H new ATOM 0 HG3 ARG B 21 0.332 7.296 9.275 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -1.558 8.213 8.185 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -2.542 6.795 8.484 1.00 63.22 H new ATOM 0 HE ARG B 21 -3.135 7.650 10.565 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -0.283 9.318 9.324 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -0.289 10.529 10.610 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -3.137 9.210 12.214 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -1.898 10.468 12.239 1.00 0.24 H new ATOM 659 N ASN B 22 1.762 3.431 6.422 1.00 22.41 N ATOM 660 CA ASN B 22 1.797 2.204 5.634 1.00 23.41 C ATOM 661 C ASN B 22 3.213 1.643 5.561 1.00 13.42 C ATOM 662 O ASN B 22 3.423 0.437 5.695 1.00 71.43 O ATOM 663 CB ASN B 22 1.266 2.464 4.223 1.00 22.13 C ATOM 664 CG ASN B 22 0.974 1.182 3.470 1.00 1.03 C ATOM 665 OD1 ASN B 22 1.810 0.280 3.408 1.00 44.21 O ATOM 666 ND2 ASN B 22 -0.218 1.095 2.890 1.00 72.24 N ATOM 0 H ASN B 22 2.357 4.179 6.065 1.00 22.41 H new ATOM 0 HA ASN B 22 1.160 1.469 6.125 1.00 23.41 H new ATOM 0 HB2 ASN B 22 0.356 3.061 4.285 1.00 22.13 H new ATOM 0 HB3 ASN B 22 1.996 3.051 3.666 1.00 22.13 H new ATOM 0 HD21 ASN B 22 -0.471 0.256 2.368 1.00 72.24 H new ATOM 0 HD22 ASN B 22 -0.880 1.867 2.967 1.00 72.24 H new ATOM 673 N PHE B 23 4.183 2.526 5.351 1.00 73.12 N ATOM 674 CA PHE B 23 5.580 2.120 5.260 1.00 73.21 C ATOM 675 C PHE B 23 6.336 2.481 6.536 1.00 1.43 C ATOM 676 O PHE B 23 7.563 2.411 6.585 1.00 25.35 O ATOM 677 CB PHE B 23 6.249 2.781 4.053 1.00 71.53 C ATOM 678 CG PHE B 23 5.886 2.143 2.742 1.00 4.15 C ATOM 679 CD1 PHE B 23 4.584 2.188 2.272 1.00 32.42 C ATOM 680 CD2 PHE B 23 6.848 1.497 1.981 1.00 11.01 C ATOM 681 CE1 PHE B 23 4.247 1.602 1.067 1.00 45.14 C ATOM 682 CE2 PHE B 23 6.518 0.910 0.776 1.00 72.35 C ATOM 683 CZ PHE B 23 5.215 0.962 0.318 1.00 14.53 C ATOM 0 H PHE B 23 4.027 3.528 5.241 1.00 73.12 H new ATOM 0 HA PHE B 23 5.610 1.038 5.135 1.00 73.21 H new ATOM 0 HB2 PHE B 23 5.970 3.834 4.025 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.331 2.741 4.180 1.00 71.53 H new ATOM 0 HD1 PHE B 23 3.823 2.687 2.854 1.00 32.42 H new ATOM 0 HD2 PHE B 23 7.867 1.452 2.335 1.00 11.01 H new ATOM 0 HE1 PHE B 23 3.228 1.644 0.711 1.00 45.14 H new ATOM 0 HE2 PHE B 23 7.277 0.411 0.192 1.00 72.35 H new ATOM 0 HZ PHE B 23 4.954 0.503 -0.624 1.00 14.53 H new ATOM 693 N GLY B 24 5.592 2.872 7.567 1.00 71.12 N ATOM 694 CA GLY B 24 6.208 3.239 8.828 1.00 2.42 C ATOM 695 C GLY B 24 5.912 2.243 9.931 1.00 0.52 C ATOM 696 O GLY B 24 6.741 2.018 10.813 1.00 62.30 O ATOM 0 H GLY B 24 4.574 2.941 7.551 1.00 71.12 H new ATOM 0 HA2 GLY B 24 7.287 3.316 8.693 1.00 2.42 H new ATOM 0 HA3 GLY B 24 5.853 4.225 9.128 1.00 2.42 H new ATOM 700 N TYR B 25 4.728 1.643 9.882 1.00 62.22 N ATOM 701 CA TYR B 25 4.322 0.667 10.887 1.00 34.34 C ATOM 702 C TYR B 25 5.056 -0.656 10.687 1.00 53.13 C ATOM 703 O TYR B 25 5.018 -1.537 11.548 1.00 62.24 O ATOM 704 CB TYR B 25 2.811 0.440 10.828 1.00 4.13 C ATOM 705 CG TYR B 25 2.108 0.702 12.140 1.00 41.54 C ATOM 706 CD1 TYR B 25 2.012 -0.289 13.109 1.00 52.05 C ATOM 707 CD2 TYR B 25 1.537 1.940 12.409 1.00 33.10 C ATOM 708 CE1 TYR B 25 1.369 -0.054 14.309 1.00 64.11 C ATOM 709 CE2 TYR B 25 0.894 2.183 13.607 1.00 51.24 C ATOM 710 CZ TYR B 25 0.812 1.183 14.554 1.00 50.13 C ATOM 711 OH TYR B 25 0.171 1.422 15.748 1.00 10.30 O ATOM 0 H TYR B 25 4.032 1.815 9.157 1.00 62.22 H new ATOM 0 HA TYR B 25 4.584 1.063 11.868 1.00 34.34 H new ATOM 0 HB2 TYR B 25 2.385 1.087 10.061 1.00 4.13 H new ATOM 0 HB3 TYR B 25 2.618 -0.588 10.521 1.00 4.13 H new ATOM 0 HD1 TYR B 25 2.447 -1.259 12.921 1.00 52.05 H new ATOM 0 HD2 TYR B 25 1.597 2.725 11.669 1.00 33.10 H new ATOM 0 HE1 TYR B 25 1.303 -0.836 15.051 1.00 64.11 H new ATOM 0 HE2 TYR B 25 0.457 3.151 13.802 1.00 51.24 H new ATOM 0 HH TYR B 25 -0.164 2.343 15.761 1.00 10.30 H new ATOM 721 N THR B 26 5.724 -0.789 9.547 1.00 75.22 N ATOM 722 CA THR B 26 6.466 -2.003 9.232 1.00 54.11 C ATOM 723 C THR B 26 7.911 -1.903 9.705 1.00 53.22 C ATOM 724 O THR B 26 8.399 -2.768 10.434 1.00 2.30 O ATOM 725 CB THR B 26 6.453 -2.294 7.719 1.00 53.50 C ATOM 726 OG1 THR B 26 5.339 -3.133 7.392 1.00 21.50 O ATOM 727 CG2 THR B 26 7.746 -2.967 7.285 1.00 12.53 C ATOM 0 H THR B 26 5.767 -0.070 8.825 1.00 75.22 H new ATOM 0 HA THR B 26 5.970 -2.820 9.756 1.00 54.11 H new ATOM 0 HB THR B 26 6.362 -1.345 7.190 1.00 53.50 H new ATOM 0 HG1 THR B 26 5.336 -3.312 6.429 1.00 21.50 H new ATOM 0 HG21 THR B 26 7.713 -3.162 6.213 1.00 12.53 H new ATOM 0 HG22 THR B 26 8.589 -2.314 7.509 1.00 12.53 H new ATOM 0 HG23 THR B 26 7.864 -3.908 7.822 1.00 12.53 H new ATOM 735 N LEU B 27 8.593 -0.841 9.289 1.00 40.11 N ATOM 736 CA LEU B 27 9.984 -0.626 9.672 1.00 31.24 C ATOM 737 C LEU B 27 10.096 -0.301 11.158 1.00 71.11 C ATOM 738 O LEU B 27 11.196 -0.133 11.685 1.00 12.34 O ATOM 739 CB LEU B 27 10.593 0.506 8.843 1.00 53.42 C ATOM 740 CG LEU B 27 10.159 1.923 9.220 1.00 71.11 C ATOM 741 CD1 LEU B 27 11.084 2.500 10.279 1.00 23.20 C ATOM 742 CD2 LEU B 27 10.129 2.817 7.989 1.00 15.32 C ATOM 0 H LEU B 27 8.205 -0.115 8.686 1.00 40.11 H new ATOM 0 HA LEU B 27 10.535 -1.546 9.478 1.00 31.24 H new ATOM 0 HB2 LEU B 27 11.678 0.446 8.925 1.00 53.42 H new ATOM 0 HB3 LEU B 27 10.343 0.338 7.796 1.00 53.42 H new ATOM 0 HG LEU B 27 9.152 1.876 9.634 1.00 71.11 H new ATOM 0 HD11 LEU B 27 10.760 3.509 10.535 1.00 23.20 H new ATOM 0 HD12 LEU B 27 11.054 1.872 11.170 1.00 23.20 H new ATOM 0 HD13 LEU B 27 12.103 2.533 9.893 1.00 23.20 H new ATOM 0 HD21 LEU B 27 9.818 3.821 8.276 1.00 15.32 H new ATOM 0 HD22 LEU B 27 11.124 2.858 7.545 1.00 15.32 H new ATOM 0 HD23 LEU B 27 9.424 2.413 7.263 1.00 15.32 H new ATOM 754 N ARG B 28 8.951 -0.216 11.827 1.00 42.12 N ATOM 755 CA ARG B 28 8.921 0.088 13.253 1.00 5.14 C ATOM 756 C ARG B 28 8.627 -1.167 14.070 1.00 54.30 C ATOM 757 O ARG B 28 9.544 -1.865 14.505 1.00 33.45 O ATOM 758 CB ARG B 28 7.868 1.158 13.546 1.00 53.45 C ATOM 759 CG ARG B 28 7.664 1.423 15.028 1.00 15.04 C ATOM 760 CD ARG B 28 7.193 2.847 15.281 1.00 65.53 C ATOM 761 NE ARG B 28 8.184 3.628 16.016 1.00 32.02 N ATOM 762 CZ ARG B 28 8.053 4.925 16.273 1.00 33.20 C ATOM 763 NH1 ARG B 28 6.979 5.582 15.858 1.00 23.43 N ATOM 764 NH2 ARG B 28 8.998 5.567 16.948 1.00 12.44 N ATOM 0 H ARG B 28 8.033 -0.353 11.405 1.00 42.12 H new ATOM 0 HA ARG B 28 9.903 0.466 13.539 1.00 5.14 H new ATOM 0 HB2 ARG B 28 8.161 2.087 13.057 1.00 53.45 H new ATOM 0 HB3 ARG B 28 6.919 0.851 13.107 1.00 53.45 H new ATOM 0 HG2 ARG B 28 6.932 0.721 15.427 1.00 15.04 H new ATOM 0 HG3 ARG B 28 8.598 1.248 15.562 1.00 15.04 H new ATOM 0 HD2 ARG B 28 6.981 3.334 14.329 1.00 65.53 H new ATOM 0 HD3 ARG B 28 6.259 2.826 15.843 1.00 65.53 H new ATOM 0 HE ARG B 28 9.022 3.152 16.350 1.00 32.02 H new ATOM 0 HH11 ARG B 28 6.250 5.092 15.340 1.00 23.43 H new ATOM 0 HH12 ARG B 28 6.882 6.578 16.057 1.00 23.43 H new ATOM 0 HH21 ARG B 28 9.825 5.065 17.270 1.00 12.44 H new ATOM 0 HH22 ARG B 28 8.897 6.563 17.145 1.00 12.44 H new