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 8 LYS NZ :NH3+ 172:sc= -0.125 (180deg=0) USER MOD Set 1.2: B 9 ASN : amide:sc= -1.72 K(o=-1.8,f=-0.31) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0484) USER MOD Single : B 2 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 THR OG1 : rot -168:sc= -0.0408 USER MOD Single : B 6 THR OG1 : rot 120:sc= 1.75 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 -71:sc= 0.101 USER MOD Single : B 16 HIS : no HD1:sc= -0.619 K(o=-0.62,f=-1.4) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=0.48) 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 4.425 -0.521 -1.659 1.00 13.41 N ATOM 18 CA ALA A 2 5.868 -0.389 -1.498 1.00 52.42 C ATOM 19 C ALA A 2 6.522 0.090 -2.789 1.00 41.15 C ATOM 20 O ALA A 2 7.303 -0.635 -3.407 1.00 74.40 O ATOM 21 CB ALA A 2 6.473 -1.714 -1.058 1.00 54.34 C ATOM 0 HA ALA A 2 6.056 0.358 -0.727 1.00 52.42 H new ATOM 0 HB1 ALA A 2 7.551 -1.601 -0.942 1.00 54.34 H new ATOM 0 HB2 ALA A 2 6.035 -2.016 -0.107 1.00 54.34 H new ATOM 0 HB3 ALA A 2 6.267 -2.476 -1.810 1.00 54.34 H new ATOM 27 N ARG A 3 6.199 1.315 -3.192 1.00 33.15 N ATOM 28 CA ARG A 3 6.755 1.890 -4.411 1.00 73.43 C ATOM 29 C ARG A 3 7.515 3.178 -4.108 1.00 31.15 C ATOM 30 O ARG A 3 8.122 3.776 -4.995 1.00 61.11 O ATOM 31 CB ARG A 3 5.642 2.168 -5.423 1.00 33.51 C ATOM 32 CG ARG A 3 4.290 1.610 -5.009 1.00 73.33 C ATOM 33 CD ARG A 3 3.235 1.859 -6.076 1.00 73.42 C ATOM 34 NE ARG A 3 1.927 2.152 -5.495 1.00 32.31 N ATOM 35 CZ ARG A 3 1.576 3.351 -5.044 1.00 75.45 C ATOM 36 NH1 ARG A 3 2.429 4.363 -5.108 1.00 3.43 N ATOM 37 NH2 ARG A 3 0.367 3.539 -4.529 1.00 72.11 N ATOM 0 H ARG A 3 5.555 1.928 -2.692 1.00 33.15 H new ATOM 0 HA ARG A 3 7.453 1.169 -4.837 1.00 73.43 H new ATOM 0 HB2 ARG A 3 5.553 3.245 -5.566 1.00 33.51 H new ATOM 0 HB3 ARG A 3 5.923 1.741 -6.386 1.00 33.51 H new ATOM 0 HG2 ARG A 3 4.378 0.539 -4.825 1.00 73.33 H new ATOM 0 HG3 ARG A 3 3.977 2.070 -4.072 1.00 73.33 H new ATOM 0 HD2 ARG A 3 3.546 2.692 -6.706 1.00 73.42 H new ATOM 0 HD3 ARG A 3 3.157 0.983 -6.720 1.00 73.42 H new ATOM 0 HE ARG A 3 1.246 1.395 -5.432 1.00 32.31 H new ATOM 0 HH11 ARG A 3 3.358 4.222 -5.504 1.00 3.43 H new ATOM 0 HH12 ARG A 3 2.156 5.283 -4.761 1.00 3.43 H new ATOM 0 HH21 ARG A 3 -0.293 2.763 -4.480 1.00 72.11 H new ATOM 0 HH22 ARG A 3 0.098 4.460 -4.183 1.00 72.11 H new ATOM 51 N GLY A 4 7.476 3.599 -2.847 1.00 70.31 N ATOM 52 CA GLY A 4 8.164 4.813 -2.449 1.00 10.21 C ATOM 53 C GLY A 4 9.492 4.533 -1.776 1.00 52.02 C ATOM 54 O GLY A 4 10.212 5.458 -1.398 1.00 44.44 O ATOM 0 H GLY A 4 6.980 3.121 -2.095 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.330 5.437 -3.327 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.529 5.381 -1.769 1.00 10.21 H new ATOM 58 N TRP A 5 9.818 3.254 -1.623 1.00 61.33 N ATOM 59 CA TRP A 5 11.069 2.855 -0.989 1.00 33.41 C ATOM 60 C TRP A 5 11.964 2.108 -1.972 1.00 33.12 C ATOM 61 O TRP A 5 13.136 1.854 -1.691 1.00 2.53 O ATOM 62 CB TRP A 5 10.789 1.978 0.232 1.00 62.22 C ATOM 63 CG TRP A 5 10.499 2.765 1.475 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.302 4.113 1.564 1.00 13.45 C ATOM 65 CD2 TRP A 5 10.375 2.250 2.805 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.063 4.468 2.870 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.102 3.344 3.651 1.00 61.12 C ATOM 68 CE3 TRP A 5 10.466 0.973 3.364 1.00 73.12 C ATOM 69 CZ2 TRP A 5 9.921 3.196 5.023 1.00 3.41 C ATOM 70 CZ3 TRP A 5 10.287 0.828 4.727 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.016 1.934 5.544 1.00 51.44 C ATOM 0 H TRP A 5 9.233 2.476 -1.929 1.00 61.33 H new ATOM 0 HA TRP A 5 11.588 3.758 -0.668 1.00 33.41 H new ATOM 0 HB2 TRP A 5 9.941 1.327 0.016 1.00 62.22 H new ATOM 0 HB3 TRP A 5 11.649 1.332 0.412 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.330 4.799 0.731 1.00 13.45 H new ATOM 0 HE1 TRP A 5 9.885 5.415 3.204 1.00 43.43 H new ATOM 0 HE3 TRP A 5 10.673 0.114 2.742 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 9.713 4.047 5.654 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 10.357 -0.154 5.170 1.00 2.35 H new ATOM 0 HH2 TRP A 5 9.879 1.788 6.605 1.00 51.44 H new ATOM 82 N LYS A 6 11.406 1.759 -3.125 1.00 3.24 N ATOM 83 CA LYS A 6 12.153 1.042 -4.152 1.00 74.20 C ATOM 84 C LYS A 6 12.193 1.838 -5.452 1.00 31.32 C ATOM 85 O LYS A 6 13.241 1.957 -6.086 1.00 13.24 O ATOM 86 CB LYS A 6 11.527 -0.332 -4.401 1.00 2.44 C ATOM 87 CG LYS A 6 10.052 -0.273 -4.758 1.00 34.54 C ATOM 88 CD LYS A 6 9.836 -0.371 -6.259 1.00 53.31 C ATOM 89 CE LYS A 6 9.622 -1.812 -6.698 1.00 14.41 C ATOM 90 NZ LYS A 6 9.314 -1.908 -8.152 1.00 55.14 N ATOM 0 H LYS A 6 10.437 1.961 -3.373 1.00 3.24 H new ATOM 0 HA LYS A 6 13.175 0.910 -3.797 1.00 74.20 H new ATOM 0 HB2 LYS A 6 12.068 -0.828 -5.207 1.00 2.44 H new ATOM 0 HB3 LYS A 6 11.652 -0.946 -3.509 1.00 2.44 H new ATOM 0 HG2 LYS A 6 9.524 -1.086 -4.260 1.00 34.54 H new ATOM 0 HG3 LYS A 6 9.624 0.659 -4.388 1.00 34.54 H new ATOM 0 HD2 LYS A 6 8.972 0.229 -6.543 1.00 53.31 H new ATOM 0 HD3 LYS A 6 10.698 0.045 -6.780 1.00 53.31 H new ATOM 0 HE2 LYS A 6 10.515 -2.396 -6.477 1.00 14.41 H new ATOM 0 HE3 LYS A 6 8.805 -2.249 -6.124 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 9.175 -2.905 -8.412 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 8.447 -1.372 -8.359 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 10.104 -1.514 -8.701 1.00 55.14 H new ATOM 104 N ARG A 7 11.045 2.382 -5.843 1.00 32.10 N ATOM 105 CA ARG A 7 10.949 3.167 -7.067 1.00 51.12 C ATOM 106 C ARG A 7 11.609 4.532 -6.891 1.00 71.40 C ATOM 107 O ARG A 7 12.425 4.950 -7.713 1.00 64.12 O ATOM 108 CB ARG A 7 9.484 3.345 -7.471 1.00 61.24 C ATOM 109 CG ARG A 7 9.275 3.460 -8.972 1.00 52.05 C ATOM 110 CD ARG A 7 9.533 2.135 -9.673 1.00 72.13 C ATOM 111 NE ARG A 7 10.521 2.264 -10.741 1.00 54.44 N ATOM 112 CZ ARG A 7 10.758 1.316 -11.641 1.00 23.54 C ATOM 113 NH1 ARG A 7 10.082 0.176 -11.602 1.00 13.44 N ATOM 114 NH2 ARG A 7 11.672 1.508 -12.583 1.00 31.51 N ATOM 0 H ARG A 7 10.168 2.293 -5.329 1.00 32.10 H new ATOM 0 HA ARG A 7 11.473 2.628 -7.856 1.00 51.12 H new ATOM 0 HB2 ARG A 7 8.907 2.499 -7.096 1.00 61.24 H new ATOM 0 HB3 ARG A 7 9.089 4.239 -6.988 1.00 61.24 H new ATOM 0 HG2 ARG A 7 8.255 3.788 -9.175 1.00 52.05 H new ATOM 0 HG3 ARG A 7 9.941 4.222 -9.376 1.00 52.05 H new ATOM 0 HD2 ARG A 7 9.880 1.401 -8.945 1.00 72.13 H new ATOM 0 HD3 ARG A 7 8.599 1.756 -10.087 1.00 72.13 H new ATOM 0 HE ARG A 7 11.058 3.129 -10.799 1.00 54.44 H new ATOM 0 HH11 ARG A 7 9.378 0.025 -10.880 1.00 13.44 H new ATOM 0 HH12 ARG A 7 10.266 -0.550 -12.294 1.00 13.44 H new ATOM 0 HH21 ARG A 7 12.193 2.384 -12.617 1.00 31.51 H new ATOM 0 HH22 ARG A 7 11.853 0.780 -13.274 1.00 31.51 H new ATOM 128 N LYS A 8 11.249 5.222 -5.815 1.00 52.25 N ATOM 129 CA LYS A 8 11.806 6.540 -5.529 1.00 52.20 C ATOM 130 C LYS A 8 13.325 6.473 -5.403 1.00 54.05 C ATOM 131 O LYS A 8 14.050 6.845 -6.326 1.00 5.32 O ATOM 132 CB LYS A 8 11.201 7.103 -4.241 1.00 32.22 C ATOM 133 CG LYS A 8 9.945 7.927 -4.469 1.00 51.41 C ATOM 134 CD LYS A 8 8.894 7.141 -5.234 1.00 1.11 C ATOM 135 CE LYS A 8 7.490 7.466 -4.747 1.00 32.10 C ATOM 136 NZ LYS A 8 6.743 8.302 -5.726 1.00 63.32 N ATOM 0 H LYS A 8 10.574 4.891 -5.126 1.00 52.25 H new ATOM 0 HA LYS A 8 11.557 7.201 -6.359 1.00 52.20 H new ATOM 0 HB2 LYS A 8 10.967 6.278 -3.568 1.00 32.22 H new ATOM 0 HB3 LYS A 8 11.945 7.722 -3.740 1.00 32.22 H new ATOM 0 HG2 LYS A 8 9.537 8.243 -3.509 1.00 51.41 H new ATOM 0 HG3 LYS A 8 10.198 8.832 -5.022 1.00 51.41 H new ATOM 0 HD2 LYS A 8 8.972 7.366 -6.298 1.00 1.11 H new ATOM 0 HD3 LYS A 8 9.082 6.073 -5.120 1.00 1.11 H new ATOM 0 HE2 LYS A 8 6.944 6.540 -4.569 1.00 32.10 H new ATOM 0 HE3 LYS A 8 7.549 7.989 -3.793 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 5.752 8.389 -5.423 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 7.174 9.247 -5.775 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 6.781 7.855 -6.664 1.00 63.32 H new ATOM 150 N CYS A 9 13.798 5.995 -4.257 1.00 13.33 N ATOM 151 CA CYS A 9 15.231 5.879 -4.012 1.00 75.22 C ATOM 152 C CYS A 9 15.618 4.431 -3.728 1.00 63.21 C ATOM 153 O CYS A 9 15.107 3.796 -2.805 1.00 2.11 O ATOM 154 CB CYS A 9 15.642 6.769 -2.838 1.00 51.45 C ATOM 155 SG CYS A 9 15.631 8.538 -3.214 1.00 72.55 S ATOM 0 H CYS A 9 13.211 5.682 -3.484 1.00 13.33 H new ATOM 0 HA CYS A 9 15.756 6.207 -4.909 1.00 75.22 H new ATOM 0 HB2 CYS A 9 14.969 6.582 -2.001 1.00 51.45 H new ATOM 0 HB3 CYS A 9 16.642 6.484 -2.512 1.00 51.45 H new ATOM 0 HG CYS A 9 15.990 9.208 -2.159 1.00 72.55 H new ATOM 161 N PRO A 10 16.542 3.895 -4.539 1.00 12.51 N ATOM 162 CA PRO A 10 17.018 2.516 -4.396 1.00 1.22 C ATOM 163 C PRO A 10 17.865 2.322 -3.143 1.00 55.43 C ATOM 164 O PRO A 10 18.840 1.570 -3.150 1.00 32.12 O ATOM 165 CB PRO A 10 17.864 2.300 -5.652 1.00 10.31 C ATOM 166 CG PRO A 10 18.310 3.666 -6.048 1.00 12.21 C ATOM 167 CD PRO A 10 17.194 4.595 -5.659 1.00 74.31 C ATOM 0 HA PRO A 10 16.194 1.809 -4.294 1.00 1.22 H new ATOM 0 HB2 PRO A 10 18.714 1.649 -5.449 1.00 10.31 H new ATOM 0 HB3 PRO A 10 17.283 1.828 -6.444 1.00 10.31 H new ATOM 0 HG2 PRO A 10 19.237 3.936 -5.542 1.00 12.21 H new ATOM 0 HG3 PRO A 10 18.505 3.718 -7.119 1.00 12.21 H new ATOM 0 HD2 PRO A 10 17.571 5.572 -5.357 1.00 74.31 H new ATOM 0 HD3 PRO A 10 16.503 4.762 -6.486 1.00 74.31 H new ATOM 175 N LEU A 11 17.486 3.004 -2.067 1.00 64.02 N ATOM 176 CA LEU A 11 18.211 2.907 -0.805 1.00 14.22 C ATOM 177 C LEU A 11 17.640 1.793 0.066 1.00 21.33 C ATOM 178 O LEU A 11 18.373 0.924 0.540 1.00 21.30 O ATOM 179 CB LEU A 11 18.150 4.239 -0.055 1.00 11.33 C ATOM 180 CG LEU A 11 18.755 5.444 -0.776 1.00 2.44 C ATOM 181 CD1 LEU A 11 18.232 6.741 -0.179 1.00 43.10 C ATOM 182 CD2 LEU A 11 20.275 5.398 -0.708 1.00 20.43 C ATOM 0 H LEU A 11 16.681 3.630 -2.044 1.00 64.02 H new ATOM 0 HA LEU A 11 19.251 2.671 -1.029 1.00 14.22 H new ATOM 0 HB2 LEU A 11 17.106 4.460 0.167 1.00 11.33 H new ATOM 0 HB3 LEU A 11 18.661 4.119 0.900 1.00 11.33 H new ATOM 0 HG LEU A 11 18.457 5.404 -1.824 1.00 2.44 H new ATOM 0 HD11 LEU A 11 18.674 7.588 -0.705 1.00 43.10 H new ATOM 0 HD12 LEU A 11 17.147 6.777 -0.280 1.00 43.10 H new ATOM 0 HD13 LEU A 11 18.500 6.790 0.876 1.00 43.10 H new ATOM 0 HD21 LEU A 11 20.689 6.263 -1.226 1.00 20.43 H new ATOM 0 HD22 LEU A 11 20.593 5.413 0.334 1.00 20.43 H new ATOM 0 HD23 LEU A 11 20.633 4.485 -1.183 1.00 20.43 H new ATOM 194 N PHE A 12 16.328 1.823 0.272 1.00 11.02 N ATOM 195 CA PHE A 12 15.658 0.815 1.085 1.00 34.33 C ATOM 196 C PHE A 12 15.367 -0.439 0.266 1.00 45.21 C ATOM 197 O PHE A 12 15.048 -1.493 0.815 1.00 24.04 O ATOM 198 CB PHE A 12 14.355 1.376 1.660 1.00 13.34 C ATOM 199 CG PHE A 12 13.912 0.690 2.920 1.00 4.12 C ATOM 200 CD1 PHE A 12 14.191 1.242 4.160 1.00 2.30 C ATOM 201 CD2 PHE A 12 13.217 -0.507 2.865 1.00 65.34 C ATOM 202 CE1 PHE A 12 13.784 0.614 5.322 1.00 11.25 C ATOM 203 CE2 PHE A 12 12.807 -1.140 4.024 1.00 3.54 C ATOM 204 CZ PHE A 12 13.092 -0.579 5.254 1.00 51.12 C ATOM 0 H PHE A 12 15.707 2.535 -0.113 1.00 11.02 H new ATOM 0 HA PHE A 12 16.323 0.546 1.906 1.00 34.33 H new ATOM 0 HB2 PHE A 12 14.484 2.440 1.861 1.00 13.34 H new ATOM 0 HB3 PHE A 12 13.568 1.286 0.911 1.00 13.34 H new ATOM 0 HD1 PHE A 12 14.733 2.174 4.219 1.00 2.30 H new ATOM 0 HD2 PHE A 12 12.993 -0.951 1.906 1.00 65.34 H new ATOM 0 HE1 PHE A 12 14.007 1.056 6.282 1.00 11.25 H new ATOM 0 HE2 PHE A 12 12.264 -2.072 3.968 1.00 3.54 H new ATOM 0 HZ PHE A 12 12.774 -1.073 6.161 1.00 51.12 H new ATOM 214 N GLY A 13 15.480 -0.317 -1.053 1.00 14.50 N ATOM 215 CA GLY A 13 15.225 -1.447 -1.928 1.00 33.21 C ATOM 216 C GLY A 13 16.501 -2.059 -2.470 1.00 74.54 C ATOM 217 O GLY A 13 17.045 -2.998 -1.889 1.00 14.33 O ATOM 0 H GLY A 13 15.744 0.544 -1.532 1.00 14.50 H new ATOM 0 HA2 GLY A 13 14.665 -2.206 -1.382 1.00 33.21 H new ATOM 0 HA3 GLY A 13 14.598 -1.125 -2.760 1.00 33.21 H new ATOM 221 N LYS A 14 16.981 -1.528 -3.590 1.00 41.12 N ATOM 222 CA LYS A 14 18.201 -2.027 -4.213 1.00 51.14 C ATOM 223 C LYS A 14 19.332 -2.122 -3.195 1.00 23.01 C ATOM 224 O LYS A 14 19.994 -3.153 -3.081 1.00 54.32 O ATOM 225 CB LYS A 14 18.616 -1.116 -5.370 1.00 62.33 C ATOM 226 CG LYS A 14 19.487 -1.807 -6.406 1.00 44.41 C ATOM 227 CD LYS A 14 18.805 -1.860 -7.762 1.00 60.34 C ATOM 228 CE LYS A 14 19.570 -1.056 -8.802 1.00 14.15 C ATOM 229 NZ LYS A 14 18.719 -0.712 -9.974 1.00 25.52 N ATOM 0 H LYS A 14 16.543 -0.751 -4.085 1.00 41.12 H new ATOM 0 HA LYS A 14 18.000 -3.026 -4.600 1.00 51.14 H new ATOM 0 HB2 LYS A 14 17.720 -0.732 -5.858 1.00 62.33 H new ATOM 0 HB3 LYS A 14 19.154 -0.257 -4.970 1.00 62.33 H new ATOM 0 HG2 LYS A 14 20.436 -1.278 -6.496 1.00 44.41 H new ATOM 0 HG3 LYS A 14 19.716 -2.819 -6.073 1.00 44.41 H new ATOM 0 HD2 LYS A 14 18.724 -2.896 -8.089 1.00 60.34 H new ATOM 0 HD3 LYS A 14 17.790 -1.473 -7.675 1.00 60.34 H new ATOM 0 HE2 LYS A 14 19.948 -0.141 -8.347 1.00 14.15 H new ATOM 0 HE3 LYS A 14 20.436 -1.627 -9.137 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 19.277 -0.164 -10.660 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 18.378 -1.586 -10.424 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 17.906 -0.145 -9.658 1.00 25.52 H new ATOM 243 N GLY A 15 19.548 -1.039 -2.454 1.00 20.24 N ATOM 244 CA GLY A 15 20.600 -1.022 -1.454 1.00 62.31 C ATOM 245 C GLY A 15 20.281 -1.904 -0.263 1.00 61.43 C ATOM 246 O GLY A 15 21.173 -2.522 0.316 1.00 13.30 O ATOM 0 H GLY A 15 19.013 -0.174 -2.528 1.00 20.24 H new ATOM 0 HA2 GLY A 15 21.534 -1.353 -1.908 1.00 62.31 H new ATOM 0 HA3 GLY A 15 20.757 0.001 -1.113 1.00 62.31 H new ATOM 250 N GLY A 16 19.005 -1.961 0.105 1.00 32.43 N ATOM 251 CA GLY A 16 18.594 -2.775 1.234 1.00 50.35 C ATOM 252 C GLY A 16 18.994 -4.229 1.077 1.00 62.11 C ATOM 253 O GLY A 16 19.688 -4.784 1.928 1.00 73.03 O ATOM 0 H GLY A 16 18.248 -1.458 -0.359 1.00 32.43 H new ATOM 0 HA2 GLY A 16 19.037 -2.376 2.146 1.00 50.35 H new ATOM 0 HA3 GLY A 16 17.512 -2.710 1.350 1.00 50.35 H new ATOM 258 N LYS B 1 17.764 5.211 5.078 1.00 31.34 N ATOM 259 CA LYS B 1 16.923 6.314 4.630 1.00 44.14 C ATOM 260 C LYS B 1 15.551 5.809 4.194 1.00 65.23 C ATOM 261 O LYS B 1 15.383 5.327 3.074 1.00 5.03 O ATOM 262 CB LYS B 1 17.595 7.058 3.475 1.00 44.12 C ATOM 263 CG LYS B 1 18.533 8.164 3.927 1.00 74.30 C ATOM 264 CD LYS B 1 19.380 8.682 2.777 1.00 52.42 C ATOM 265 CE LYS B 1 20.857 8.390 2.998 1.00 64.04 C ATOM 266 NZ LYS B 1 21.416 9.183 4.127 1.00 31.23 N ATOM 0 H1 LYS B 1 18.692 5.578 5.370 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.311 4.735 5.884 1.00 31.34 H new ATOM 0 H3 LYS B 1 17.889 4.532 4.300 1.00 31.34 H new ATOM 0 HA LYS B 1 16.790 7.000 5.467 1.00 44.14 H new ATOM 0 HB2 LYS B 1 18.154 6.344 2.870 1.00 44.12 H new ATOM 0 HB3 LYS B 1 16.825 7.486 2.833 1.00 44.12 H new ATOM 0 HG2 LYS B 1 17.953 8.984 4.351 1.00 74.30 H new ATOM 0 HG3 LYS B 1 19.182 7.791 4.719 1.00 74.30 H new ATOM 0 HD2 LYS B 1 19.052 8.221 1.845 1.00 52.42 H new ATOM 0 HD3 LYS B 1 19.232 9.757 2.670 1.00 52.42 H new ATOM 0 HE2 LYS B 1 20.991 7.327 3.199 1.00 64.04 H new ATOM 0 HE3 LYS B 1 21.412 8.614 2.087 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 22.454 9.128 4.109 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 21.120 10.176 4.034 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 21.065 8.800 5.028 1.00 31.23 H new ATOM 280 N TYR B 2 14.572 5.925 5.085 1.00 75.14 N ATOM 281 CA TYR B 2 13.215 5.480 4.792 1.00 71.03 C ATOM 282 C TYR B 2 12.228 6.639 4.894 1.00 30.14 C ATOM 283 O TYR B 2 11.490 6.924 3.952 1.00 43.21 O ATOM 284 CB TYR B 2 12.805 4.360 5.749 1.00 75.24 C ATOM 285 CG TYR B 2 13.703 4.240 6.961 1.00 1.33 C ATOM 286 CD1 TYR B 2 13.440 4.963 8.118 1.00 52.52 C ATOM 287 CD2 TYR B 2 14.813 3.406 6.947 1.00 53.11 C ATOM 288 CE1 TYR B 2 14.257 4.858 9.227 1.00 52.33 C ATOM 289 CE2 TYR B 2 15.635 3.293 8.052 1.00 53.34 C ATOM 290 CZ TYR B 2 15.353 4.021 9.189 1.00 54.44 C ATOM 291 OH TYR B 2 16.170 3.912 10.291 1.00 12.44 O ATOM 0 H TYR B 2 14.693 6.324 6.016 1.00 75.14 H new ATOM 0 HA TYR B 2 13.197 5.100 3.771 1.00 71.03 H new ATOM 0 HB2 TYR B 2 11.782 4.534 6.081 1.00 75.24 H new ATOM 0 HB3 TYR B 2 12.808 3.413 5.209 1.00 75.24 H new ATOM 0 HD1 TYR B 2 12.582 5.618 8.151 1.00 52.52 H new ATOM 0 HD2 TYR B 2 15.038 2.836 6.058 1.00 53.11 H new ATOM 0 HE1 TYR B 2 14.039 5.428 10.118 1.00 52.33 H new ATOM 0 HE2 TYR B 2 16.493 2.638 8.025 1.00 53.34 H new ATOM 0 HH TYR B 2 16.895 3.281 10.100 1.00 12.44 H new ATOM 301 N GLU B 3 12.221 7.302 6.046 1.00 15.12 N ATOM 302 CA GLU B 3 11.325 8.430 6.273 1.00 51.41 C ATOM 303 C GLU B 3 11.479 9.477 5.174 1.00 1.44 C ATOM 304 O GLU B 3 10.491 9.990 4.648 1.00 53.22 O ATOM 305 CB GLU B 3 11.601 9.063 7.638 1.00 2.21 C ATOM 306 CG GLU B 3 13.041 9.508 7.823 1.00 13.10 C ATOM 307 CD GLU B 3 13.529 9.331 9.247 1.00 31.14 C ATOM 308 OE1 GLU B 3 13.215 8.286 9.855 1.00 20.33 O ATOM 309 OE2 GLU B 3 14.224 10.236 9.754 1.00 74.41 O ATOM 0 H GLU B 3 12.825 7.078 6.836 1.00 15.12 H new ATOM 0 HA GLU B 3 10.301 8.057 6.254 1.00 51.41 H new ATOM 0 HB2 GLU B 3 10.944 9.923 7.770 1.00 2.21 H new ATOM 0 HB3 GLU B 3 11.348 8.346 8.419 1.00 2.21 H new ATOM 0 HG2 GLU B 3 13.682 8.939 7.150 1.00 13.10 H new ATOM 0 HG3 GLU B 3 13.132 10.557 7.540 1.00 13.10 H new ATOM 316 N ILE B 4 12.725 9.789 4.833 1.00 62.15 N ATOM 317 CA ILE B 4 13.009 10.774 3.797 1.00 62.13 C ATOM 318 C ILE B 4 12.703 10.218 2.411 1.00 24.44 C ATOM 319 O ILE B 4 12.884 10.900 1.401 1.00 45.51 O ATOM 320 CB ILE B 4 14.480 11.230 3.842 1.00 62.42 C ATOM 321 CG1 ILE B 4 15.395 10.125 3.311 1.00 73.21 C ATOM 322 CG2 ILE B 4 14.872 11.614 5.260 1.00 5.44 C ATOM 323 CD1 ILE B 4 15.768 10.296 1.855 1.00 14.42 C ATOM 0 H ILE B 4 13.554 9.374 5.259 1.00 62.15 H new ATOM 0 HA ILE B 4 12.365 11.632 3.992 1.00 62.13 H new ATOM 0 HB ILE B 4 14.593 12.107 3.205 1.00 62.42 H new ATOM 0 HG12 ILE B 4 16.305 10.099 3.910 1.00 73.21 H new ATOM 0 HG13 ILE B 4 14.901 9.162 3.440 1.00 73.21 H new ATOM 0 HG21 ILE B 4 15.914 11.934 5.275 1.00 5.44 H new ATOM 0 HG22 ILE B 4 14.237 12.430 5.605 1.00 5.44 H new ATOM 0 HG23 ILE B 4 14.747 10.754 5.918 1.00 5.44 H new ATOM 0 HD11 ILE B 4 16.418 9.477 1.547 1.00 14.42 H new ATOM 0 HD12 ILE B 4 14.865 10.292 1.245 1.00 14.42 H new ATOM 0 HD13 ILE B 4 16.291 11.243 1.722 1.00 14.42 H new ATOM 335 N THR B 5 12.236 8.974 2.368 1.00 4.24 N ATOM 336 CA THR B 5 11.903 8.325 1.106 1.00 23.03 C ATOM 337 C THR B 5 10.395 8.294 0.885 1.00 44.35 C ATOM 338 O THR B 5 9.924 8.242 -0.252 1.00 1.32 O ATOM 339 CB THR B 5 12.448 6.885 1.053 1.00 35.34 C ATOM 340 OG1 THR B 5 13.445 6.702 2.065 1.00 65.03 O ATOM 341 CG2 THR B 5 13.043 6.582 -0.313 1.00 21.53 C ATOM 0 H THR B 5 12.080 8.396 3.193 1.00 4.24 H new ATOM 0 HA THR B 5 12.372 8.912 0.316 1.00 23.03 H new ATOM 0 HB THR B 5 11.620 6.199 1.231 1.00 35.34 H new ATOM 0 HG1 THR B 5 13.923 5.862 1.905 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.421 5.560 -0.326 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.274 6.695 -1.078 1.00 21.53 H new ATOM 0 HG23 THR B 5 13.860 7.274 -0.515 1.00 21.53 H new ATOM 349 N THR B 6 9.640 8.325 1.979 1.00 63.53 N ATOM 350 CA THR B 6 8.185 8.300 1.904 1.00 43.54 C ATOM 351 C THR B 6 7.583 9.576 2.481 1.00 22.11 C ATOM 352 O THR B 6 6.367 9.772 2.442 1.00 50.31 O ATOM 353 CB THR B 6 7.605 7.087 2.655 1.00 64.24 C ATOM 354 OG1 THR B 6 6.178 7.187 2.719 1.00 44.33 O ATOM 355 CG2 THR B 6 8.176 6.998 4.062 1.00 74.41 C ATOM 0 H THR B 6 10.013 8.367 2.928 1.00 63.53 H new ATOM 0 HA THR B 6 7.924 8.223 0.849 1.00 43.54 H new ATOM 0 HB THR B 6 7.881 6.184 2.110 1.00 64.24 H new ATOM 0 HG1 THR B 6 5.776 6.408 2.281 1.00 44.33 H new ATOM 0 HG21 THR B 6 7.752 6.134 4.573 1.00 74.41 H new ATOM 0 HG22 THR B 6 9.260 6.892 4.009 1.00 74.41 H new ATOM 0 HG23 THR B 6 7.926 7.904 4.614 1.00 74.41 H new ATOM 363 N ILE B 7 8.439 10.441 3.014 1.00 34.42 N ATOM 364 CA ILE B 7 7.990 11.699 3.597 1.00 4.31 C ATOM 365 C ILE B 7 8.649 12.890 2.909 1.00 21.24 C ATOM 366 O ILE B 7 8.371 14.043 3.238 1.00 21.14 O ATOM 367 CB ILE B 7 8.293 11.760 5.106 1.00 44.31 C ATOM 368 CG1 ILE B 7 7.854 10.464 5.789 1.00 24.42 C ATOM 369 CG2 ILE B 7 7.601 12.959 5.737 1.00 73.41 C ATOM 370 CD1 ILE B 7 6.364 10.213 5.710 1.00 40.12 C ATOM 0 H ILE B 7 9.447 10.294 3.054 1.00 34.42 H new ATOM 0 HA ILE B 7 6.911 11.748 3.449 1.00 4.31 H new ATOM 0 HB ILE B 7 9.369 11.873 5.242 1.00 44.31 H new ATOM 0 HG12 ILE B 7 8.380 9.626 5.332 1.00 24.42 H new ATOM 0 HG13 ILE B 7 8.154 10.495 6.836 1.00 24.42 H new ATOM 0 HG21 ILE B 7 7.825 12.988 6.803 1.00 73.41 H new ATOM 0 HG22 ILE B 7 7.958 13.875 5.266 1.00 73.41 H new ATOM 0 HG23 ILE B 7 6.524 12.874 5.594 1.00 73.41 H new ATOM 0 HD11 ILE B 7 6.125 9.277 6.215 1.00 40.12 H new ATOM 0 HD12 ILE B 7 5.831 11.032 6.193 1.00 40.12 H new ATOM 0 HD13 ILE B 7 6.061 10.149 4.665 1.00 40.12 H new ATOM 382 N HIS B 8 9.524 12.603 1.950 1.00 32.25 N ATOM 383 CA HIS B 8 10.221 13.650 1.212 1.00 74.41 C ATOM 384 C HIS B 8 9.843 13.618 -0.266 1.00 43.21 C ATOM 385 O HIS B 8 10.092 14.573 -1.000 1.00 13.54 O ATOM 386 CB HIS B 8 11.734 13.491 1.367 1.00 44.20 C ATOM 387 CG HIS B 8 12.451 14.785 1.603 1.00 64.53 C ATOM 388 ND1 HIS B 8 12.682 15.709 0.606 1.00 70.32 N ATOM 389 CD2 HIS B 8 12.988 15.307 2.730 1.00 63.12 C ATOM 390 CE1 HIS B 8 13.332 16.744 1.110 1.00 33.42 C ATOM 391 NE2 HIS B 8 13.529 16.525 2.397 1.00 62.24 N ATOM 0 H HIS B 8 9.767 11.654 1.666 1.00 32.25 H new ATOM 0 HA HIS B 8 9.920 14.613 1.625 1.00 74.41 H new ATOM 0 HB2 HIS B 8 11.937 12.816 2.198 1.00 44.20 H new ATOM 0 HB3 HIS B 8 12.136 13.021 0.469 1.00 44.20 H new ATOM 0 HD2 HIS B 8 12.991 14.851 3.709 1.00 63.12 H new ATOM 0 HE1 HIS B 8 13.648 17.620 0.562 1.00 33.42 H new ATOM 0 HE2 HIS B 8 14.006 17.158 3.040 1.00 62.24 H new ATOM 399 N ASN B 9 9.242 12.513 -0.694 1.00 60.42 N ATOM 400 CA ASN B 9 8.831 12.356 -2.084 1.00 0.42 C ATOM 401 C ASN B 9 7.614 13.223 -2.393 1.00 22.32 C ATOM 402 O ASN B 9 7.674 14.118 -3.237 1.00 75.41 O ATOM 403 CB ASN B 9 8.514 10.889 -2.382 1.00 60.52 C ATOM 404 CG ASN B 9 7.596 10.727 -3.578 1.00 42.41 C ATOM 405 OD1 ASN B 9 7.919 11.156 -4.685 1.00 11.41 O ATOM 406 ND2 ASN B 9 6.443 10.106 -3.358 1.00 30.03 N ATOM 0 H ASN B 9 9.029 11.713 -0.098 1.00 60.42 H new ATOM 0 HA ASN B 9 9.656 12.679 -2.719 1.00 0.42 H new ATOM 0 HB2 ASN B 9 9.443 10.349 -2.565 1.00 60.52 H new ATOM 0 HB3 ASN B 9 8.049 10.436 -1.507 1.00 60.52 H new ATOM 0 HD21 ASN B 9 5.784 9.968 -4.124 1.00 30.03 H new ATOM 0 HD22 ASN B 9 6.217 9.767 -2.423 1.00 30.03 H new ATOM 413 N LEU B 10 6.511 12.953 -1.704 1.00 12.12 N ATOM 414 CA LEU B 10 5.280 13.709 -1.903 1.00 31.05 C ATOM 415 C LEU B 10 4.787 14.304 -0.588 1.00 32.23 C ATOM 416 O LEU B 10 3.813 15.057 -0.561 1.00 13.21 O ATOM 417 CB LEU B 10 4.199 12.810 -2.506 1.00 41.42 C ATOM 418 CG LEU B 10 3.414 11.948 -1.516 1.00 74.24 C ATOM 419 CD1 LEU B 10 2.047 12.557 -1.245 1.00 22.24 C ATOM 420 CD2 LEU B 10 3.271 10.527 -2.043 1.00 43.22 C ATOM 0 H LEU B 10 6.444 12.216 -1.002 1.00 12.12 H new ATOM 0 HA LEU B 10 5.492 14.526 -2.593 1.00 31.05 H new ATOM 0 HB2 LEU B 10 3.493 13.439 -3.049 1.00 41.42 H new ATOM 0 HB3 LEU B 10 4.668 12.152 -3.238 1.00 41.42 H new ATOM 0 HG LEU B 10 3.966 11.913 -0.577 1.00 74.24 H new ATOM 0 HD11 LEU B 10 1.503 11.930 -0.539 1.00 22.24 H new ATOM 0 HD12 LEU B 10 2.170 13.555 -0.824 1.00 22.24 H new ATOM 0 HD13 LEU B 10 1.487 12.623 -2.178 1.00 22.24 H new ATOM 0 HD21 LEU B 10 2.710 9.928 -1.326 1.00 43.22 H new ATOM 0 HD22 LEU B 10 2.741 10.544 -2.995 1.00 43.22 H new ATOM 0 HD23 LEU B 10 4.260 10.091 -2.186 1.00 43.22 H new ATOM 432 N PHE B 11 5.468 13.964 0.501 1.00 40.31 N ATOM 433 CA PHE B 11 5.100 14.465 1.821 1.00 11.11 C ATOM 434 C PHE B 11 6.145 15.450 2.338 1.00 24.41 C ATOM 435 O PHE B 11 6.252 15.682 3.542 1.00 61.42 O ATOM 436 CB PHE B 11 4.945 13.305 2.806 1.00 34.23 C ATOM 437 CG PHE B 11 3.516 13.006 3.159 1.00 65.12 C ATOM 438 CD1 PHE B 11 3.170 12.639 4.450 1.00 12.41 C ATOM 439 CD2 PHE B 11 2.519 13.091 2.201 1.00 35.22 C ATOM 440 CE1 PHE B 11 1.856 12.363 4.778 1.00 72.21 C ATOM 441 CE2 PHE B 11 1.204 12.817 2.524 1.00 61.44 C ATOM 442 CZ PHE B 11 0.872 12.451 3.814 1.00 50.12 C ATOM 0 H PHE B 11 6.278 13.344 0.496 1.00 40.31 H new ATOM 0 HA PHE B 11 4.147 14.986 1.732 1.00 11.11 H new ATOM 0 HB2 PHE B 11 5.400 12.412 2.378 1.00 34.23 H new ATOM 0 HB3 PHE B 11 5.495 13.537 3.718 1.00 34.23 H new ATOM 0 HD1 PHE B 11 3.936 12.568 5.208 1.00 12.41 H new ATOM 0 HD2 PHE B 11 2.773 13.375 1.190 1.00 35.22 H new ATOM 0 HE1 PHE B 11 1.599 12.079 5.788 1.00 72.21 H new ATOM 0 HE2 PHE B 11 0.436 12.889 1.768 1.00 61.44 H new ATOM 0 HZ PHE B 11 -0.155 12.234 4.068 1.00 50.12 H new ATOM 452 N ARG B 12 6.912 16.027 1.419 1.00 1.31 N ATOM 453 CA ARG B 12 7.949 16.985 1.781 1.00 12.33 C ATOM 454 C ARG B 12 7.393 18.063 2.707 1.00 13.44 C ATOM 455 O ARG B 12 8.093 18.561 3.589 1.00 72.44 O ATOM 456 CB ARG B 12 8.538 17.631 0.526 1.00 53.25 C ATOM 457 CG ARG B 12 7.489 18.202 -0.415 1.00 31.52 C ATOM 458 CD ARG B 12 8.106 18.651 -1.730 1.00 15.12 C ATOM 459 NE ARG B 12 8.613 17.525 -2.510 1.00 35.11 N ATOM 460 CZ ARG B 12 8.961 17.614 -3.789 1.00 0.10 C ATOM 461 NH1 ARG B 12 8.858 18.771 -4.428 1.00 63.31 N ATOM 462 NH2 ARG B 12 9.414 16.544 -4.431 1.00 51.11 N ATOM 0 H ARG B 12 6.835 15.848 0.418 1.00 1.31 H new ATOM 0 HA ARG B 12 8.737 16.447 2.308 1.00 12.33 H new ATOM 0 HB2 ARG B 12 9.219 18.428 0.824 1.00 53.25 H new ATOM 0 HB3 ARG B 12 9.130 16.889 -0.010 1.00 53.25 H new ATOM 0 HG2 ARG B 12 6.724 17.450 -0.609 1.00 31.52 H new ATOM 0 HG3 ARG B 12 6.992 19.047 0.062 1.00 31.52 H new ATOM 0 HD2 ARG B 12 7.361 19.190 -2.315 1.00 15.12 H new ATOM 0 HD3 ARG B 12 8.919 19.348 -1.529 1.00 15.12 H new ATOM 0 HE ARG B 12 8.705 16.621 -2.047 1.00 35.11 H new ATOM 0 HH11 ARG B 12 8.511 19.595 -3.938 1.00 63.31 H new ATOM 0 HH12 ARG B 12 9.126 18.837 -5.410 1.00 63.31 H new ATOM 0 HH21 ARG B 12 9.495 15.652 -3.942 1.00 51.11 H new ATOM 0 HH22 ARG B 12 9.681 16.613 -5.413 1.00 51.11 H new ATOM 476 N LYS B 13 6.130 18.420 2.500 1.00 11.54 N ATOM 477 CA LYS B 13 5.478 19.438 3.316 1.00 32.10 C ATOM 478 C LYS B 13 4.266 18.861 4.040 1.00 13.04 C ATOM 479 O LYS B 13 3.341 19.590 4.401 1.00 24.23 O ATOM 480 CB LYS B 13 5.051 20.621 2.445 1.00 12.11 C ATOM 481 CG LYS B 13 5.385 21.974 3.051 1.00 23.41 C ATOM 482 CD LYS B 13 5.616 23.024 1.977 1.00 13.50 C ATOM 483 CE LYS B 13 7.099 23.299 1.778 1.00 25.31 C ATOM 484 NZ LYS B 13 7.352 24.712 1.381 1.00 72.55 N ATOM 0 H LYS B 13 5.537 18.019 1.773 1.00 11.54 H new ATOM 0 HA LYS B 13 6.193 19.784 4.062 1.00 32.10 H new ATOM 0 HB2 LYS B 13 5.535 20.539 1.472 1.00 12.11 H new ATOM 0 HB3 LYS B 13 3.976 20.565 2.272 1.00 12.11 H new ATOM 0 HG2 LYS B 13 4.572 22.292 3.703 1.00 23.41 H new ATOM 0 HG3 LYS B 13 6.276 21.885 3.672 1.00 23.41 H new ATOM 0 HD2 LYS B 13 5.178 22.688 1.037 1.00 13.50 H new ATOM 0 HD3 LYS B 13 5.107 23.947 2.254 1.00 13.50 H new ATOM 0 HE2 LYS B 13 7.636 23.079 2.701 1.00 25.31 H new ATOM 0 HE3 LYS B 13 7.493 22.630 1.013 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 8.374 24.860 1.255 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 6.860 24.915 0.487 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 6.999 25.350 2.123 1.00 72.55 H new ATOM 498 N LEU B 14 4.277 17.550 4.250 1.00 52.22 N ATOM 499 CA LEU B 14 3.178 16.875 4.933 1.00 14.12 C ATOM 500 C LEU B 14 3.680 16.122 6.160 1.00 60.32 C ATOM 501 O LEU B 14 4.559 15.266 6.061 1.00 12.42 O ATOM 502 CB LEU B 14 2.476 15.907 3.978 1.00 51.34 C ATOM 503 CG LEU B 14 1.311 16.485 3.174 1.00 62.44 C ATOM 504 CD1 LEU B 14 0.142 16.816 4.089 1.00 62.31 C ATOM 505 CD2 LEU B 14 1.754 17.720 2.404 1.00 63.30 C ATOM 0 H LEU B 14 5.034 16.933 3.957 1.00 52.22 H new ATOM 0 HA LEU B 14 2.466 17.633 5.261 1.00 14.12 H new ATOM 0 HB2 LEU B 14 3.216 15.517 3.279 1.00 51.34 H new ATOM 0 HB3 LEU B 14 2.107 15.060 4.557 1.00 51.34 H new ATOM 0 HG LEU B 14 0.982 15.733 2.457 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -0.677 17.226 3.499 1.00 62.31 H new ATOM 0 HD12 LEU B 14 -0.193 15.910 4.594 1.00 62.31 H new ATOM 0 HD13 LEU B 14 0.457 17.550 4.831 1.00 62.31 H new ATOM 0 HD21 LEU B 14 0.912 18.117 1.838 1.00 63.30 H new ATOM 0 HD22 LEU B 14 2.110 18.476 3.103 1.00 63.30 H new ATOM 0 HD23 LEU B 14 2.558 17.452 1.718 1.00 63.30 H new ATOM 517 N THR B 15 3.114 16.445 7.319 1.00 35.20 N ATOM 518 CA THR B 15 3.503 15.799 8.566 1.00 71.31 C ATOM 519 C THR B 15 3.877 14.339 8.336 1.00 61.23 C ATOM 520 O THR B 15 3.076 13.556 7.824 1.00 50.15 O ATOM 521 CB THR B 15 2.373 15.869 9.611 1.00 0.12 C ATOM 522 OG1 THR B 15 1.303 16.685 9.122 1.00 43.52 O ATOM 523 CG2 THR B 15 2.888 16.433 10.927 1.00 64.34 C ATOM 0 H THR B 15 2.384 17.151 7.420 1.00 35.20 H new ATOM 0 HA THR B 15 4.372 16.338 8.944 1.00 71.31 H new ATOM 0 HB THR B 15 2.006 14.858 9.786 1.00 0.12 H new ATOM 0 HG1 THR B 15 1.585 17.624 9.114 1.00 43.52 H new ATOM 0 HG21 THR B 15 2.073 16.473 11.649 1.00 64.34 H new ATOM 0 HG22 THR B 15 3.682 15.793 11.311 1.00 64.34 H new ATOM 0 HG23 THR B 15 3.278 17.438 10.764 1.00 64.34 H new ATOM 531 N HIS B 16 5.098 13.979 8.717 1.00 53.20 N ATOM 532 CA HIS B 16 5.578 12.611 8.553 1.00 70.54 C ATOM 533 C HIS B 16 4.549 11.609 9.069 1.00 64.30 C ATOM 534 O HIS B 16 4.474 11.344 10.269 1.00 55.32 O ATOM 535 CB HIS B 16 6.905 12.422 9.288 1.00 12.51 C ATOM 536 CG HIS B 16 6.873 12.889 10.711 1.00 41.10 C ATOM 537 ND1 HIS B 16 7.044 14.208 11.073 1.00 2.14 N ATOM 538 CD2 HIS B 16 6.687 12.204 11.864 1.00 23.11 C ATOM 539 CE1 HIS B 16 6.966 14.315 12.388 1.00 64.34 C ATOM 540 NE2 HIS B 16 6.750 13.113 12.891 1.00 54.30 N ATOM 0 H HIS B 16 5.773 14.615 9.141 1.00 53.20 H new ATOM 0 HA HIS B 16 5.732 12.431 7.489 1.00 70.54 H new ATOM 0 HB2 HIS B 16 7.176 11.366 9.267 1.00 12.51 H new ATOM 0 HB3 HIS B 16 7.687 12.962 8.754 1.00 12.51 H new ATOM 0 HD2 HIS B 16 6.520 11.141 11.958 1.00 23.11 H new ATOM 0 HE1 HIS B 16 7.062 15.229 12.955 1.00 64.34 H new ATOM 0 HE2 HIS B 16 6.647 12.895 13.882 1.00 54.30 H new ATOM 548 N ARG B 17 3.758 11.056 8.155 1.00 33.12 N ATOM 549 CA ARG B 17 2.733 10.085 8.518 1.00 72.52 C ATOM 550 C ARG B 17 2.920 8.783 7.745 1.00 11.05 C ATOM 551 O ARG B 17 2.937 7.699 8.329 1.00 74.14 O ATOM 552 CB ARG B 17 1.340 10.657 8.247 1.00 13.15 C ATOM 553 CG ARG B 17 0.500 10.834 9.501 1.00 65.24 C ATOM 554 CD ARG B 17 -0.024 12.256 9.624 1.00 13.41 C ATOM 555 NE ARG B 17 -0.184 12.661 11.018 1.00 22.45 N ATOM 556 CZ ARG B 17 -0.505 13.895 11.393 1.00 70.41 C ATOM 557 NH1 ARG B 17 -0.700 14.838 10.482 1.00 51.12 N ATOM 558 NH2 ARG B 17 -0.633 14.186 12.681 1.00 73.41 N ATOM 0 H ARG B 17 3.808 11.264 7.158 1.00 33.12 H new ATOM 0 HA ARG B 17 2.830 9.872 9.583 1.00 72.52 H new ATOM 0 HB2 ARG B 17 1.443 11.621 7.750 1.00 13.15 H new ATOM 0 HB3 ARG B 17 0.813 9.997 7.557 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -0.338 10.137 9.481 1.00 65.24 H new ATOM 0 HG3 ARG B 17 1.098 10.588 10.379 1.00 65.24 H new ATOM 0 HD2 ARG B 17 0.662 12.940 9.124 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -0.983 12.335 9.111 1.00 13.41 H new ATOM 0 HE ARG B 17 -0.042 11.958 11.744 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -0.604 14.617 9.491 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -0.946 15.784 10.772 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -0.485 13.462 13.384 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -0.879 15.133 12.968 1.00 73.41 H new ATOM 572 N LEU B 18 3.058 8.897 6.429 1.00 24.12 N ATOM 573 CA LEU B 18 3.242 7.729 5.574 1.00 72.32 C ATOM 574 C LEU B 18 4.466 6.927 6.005 1.00 34.22 C ATOM 575 O LEU B 18 4.643 5.778 5.600 1.00 41.44 O ATOM 576 CB LEU B 18 3.388 8.159 4.114 1.00 60.54 C ATOM 577 CG LEU B 18 2.265 9.033 3.556 1.00 31.05 C ATOM 578 CD1 LEU B 18 2.732 9.773 2.312 1.00 23.11 C ATOM 579 CD2 LEU B 18 1.036 8.190 3.247 1.00 3.40 C ATOM 0 H LEU B 18 3.046 9.787 5.930 1.00 24.12 H new ATOM 0 HA LEU B 18 2.361 7.094 5.673 1.00 72.32 H new ATOM 0 HB2 LEU B 18 4.329 8.699 4.008 1.00 60.54 H new ATOM 0 HB3 LEU B 18 3.464 7.263 3.498 1.00 60.54 H new ATOM 0 HG LEU B 18 1.995 9.770 4.312 1.00 31.05 H new ATOM 0 HD11 LEU B 18 1.919 10.390 1.929 1.00 23.11 H new ATOM 0 HD12 LEU B 18 3.582 10.408 2.564 1.00 23.11 H new ATOM 0 HD13 LEU B 18 3.030 9.052 1.551 1.00 23.11 H new ATOM 0 HD21 LEU B 18 0.247 8.829 2.851 1.00 3.40 H new ATOM 0 HD22 LEU B 18 1.292 7.430 2.509 1.00 3.40 H new ATOM 0 HD23 LEU B 18 0.687 7.707 4.160 1.00 3.40 H new ATOM 591 N PHE B 19 5.308 7.540 6.831 1.00 11.44 N ATOM 592 CA PHE B 19 6.515 6.883 7.318 1.00 74.13 C ATOM 593 C PHE B 19 6.178 5.555 7.990 1.00 51.34 C ATOM 594 O PHE B 19 6.740 4.515 7.648 1.00 10.43 O ATOM 595 CB PHE B 19 7.254 7.793 8.302 1.00 65.41 C ATOM 596 CG PHE B 19 8.350 7.095 9.056 1.00 31.01 C ATOM 597 CD1 PHE B 19 8.563 7.361 10.399 1.00 15.02 C ATOM 598 CD2 PHE B 19 9.168 6.174 8.421 1.00 62.24 C ATOM 599 CE1 PHE B 19 9.571 6.720 11.096 1.00 51.10 C ATOM 600 CE2 PHE B 19 10.176 5.530 9.113 1.00 43.03 C ATOM 601 CZ PHE B 19 10.379 5.804 10.451 1.00 42.35 C ATOM 0 H PHE B 19 5.176 8.491 7.177 1.00 11.44 H new ATOM 0 HA PHE B 19 7.161 6.683 6.463 1.00 74.13 H new ATOM 0 HB2 PHE B 19 7.679 8.636 7.757 1.00 65.41 H new ATOM 0 HB3 PHE B 19 6.538 8.203 9.014 1.00 65.41 H new ATOM 0 HD1 PHE B 19 7.935 8.077 10.907 1.00 15.02 H new ATOM 0 HD2 PHE B 19 9.016 5.957 7.374 1.00 62.24 H new ATOM 0 HE1 PHE B 19 9.726 6.935 12.143 1.00 51.10 H new ATOM 0 HE2 PHE B 19 10.805 4.812 8.607 1.00 43.03 H new ATOM 0 HZ PHE B 19 11.168 5.303 10.992 1.00 42.35 H new ATOM 611 N ARG B 20 5.259 5.601 8.948 1.00 54.34 N ATOM 612 CA ARG B 20 4.848 4.402 9.670 1.00 72.41 C ATOM 613 C ARG B 20 3.377 4.088 9.409 1.00 44.41 C ATOM 614 O ARG B 20 2.912 2.981 9.679 1.00 12.14 O ATOM 615 CB ARG B 20 5.084 4.579 11.171 1.00 55.44 C ATOM 616 CG ARG B 20 4.338 5.759 11.771 1.00 51.22 C ATOM 617 CD ARG B 20 5.289 6.735 12.446 1.00 41.24 C ATOM 618 NE ARG B 20 5.925 6.152 13.624 1.00 63.53 N ATOM 619 CZ ARG B 20 5.309 5.995 14.790 1.00 71.21 C ATOM 620 NH1 ARG B 20 4.046 6.374 14.933 1.00 73.22 N ATOM 621 NH2 ARG B 20 5.955 5.456 15.817 1.00 23.14 N ATOM 0 H ARG B 20 4.785 6.455 9.243 1.00 54.34 H new ATOM 0 HA ARG B 20 5.450 3.567 9.310 1.00 72.41 H new ATOM 0 HB2 ARG B 20 4.781 3.668 11.687 1.00 55.44 H new ATOM 0 HB3 ARG B 20 6.152 4.707 11.350 1.00 55.44 H new ATOM 0 HG2 ARG B 20 3.781 6.274 10.989 1.00 51.22 H new ATOM 0 HG3 ARG B 20 3.609 5.399 12.497 1.00 51.22 H new ATOM 0 HD2 ARG B 20 6.056 7.044 11.736 1.00 41.24 H new ATOM 0 HD3 ARG B 20 4.742 7.632 12.736 1.00 41.24 H new ATOM 0 HE ARG B 20 6.896 5.849 13.547 1.00 63.53 H new ATOM 0 HH11 ARG B 20 3.545 6.787 14.146 1.00 73.22 H new ATOM 0 HH12 ARG B 20 3.575 6.252 15.830 1.00 73.22 H new ATOM 0 HH21 ARG B 20 6.926 5.162 15.711 1.00 23.14 H new ATOM 0 HH22 ARG B 20 5.480 5.336 16.712 1.00 23.14 H new ATOM 635 N ARG B 21 2.652 5.070 8.885 1.00 12.23 N ATOM 636 CA ARG B 21 1.234 4.899 8.589 1.00 40.31 C ATOM 637 C ARG B 21 1.037 4.302 7.199 1.00 42.14 C ATOM 638 O ARG B 21 -0.034 3.786 6.881 1.00 3.44 O ATOM 639 CB ARG B 21 0.505 6.240 8.689 1.00 74.10 C ATOM 640 CG ARG B 21 0.721 6.954 10.013 1.00 23.32 C ATOM 641 CD ARG B 21 0.044 6.219 11.159 1.00 63.22 C ATOM 642 NE ARG B 21 -1.229 6.832 11.527 1.00 41.25 N ATOM 643 CZ ARG B 21 -1.328 7.987 12.175 1.00 73.42 C ATOM 644 NH1 ARG B 21 -0.235 8.651 12.525 1.00 54.24 N ATOM 645 NH2 ARG B 21 -2.523 8.481 12.474 1.00 0.24 N ATOM 0 H ARG B 21 3.022 5.992 8.656 1.00 12.23 H new ATOM 0 HA ARG B 21 0.815 4.211 9.323 1.00 40.31 H new ATOM 0 HB2 ARG B 21 0.840 6.887 7.878 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -0.563 6.075 8.545 1.00 74.10 H new ATOM 0 HG2 ARG B 21 1.789 7.037 10.213 1.00 23.32 H new ATOM 0 HG3 ARG B 21 0.329 7.969 9.948 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -0.123 5.180 10.875 1.00 63.22 H new ATOM 0 HD3 ARG B 21 0.706 6.210 12.025 1.00 63.22 H new ATOM 0 HE ARG B 21 -2.089 6.347 11.273 1.00 41.25 H new ATOM 0 HH11 ARG B 21 0.685 8.275 12.297 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -0.314 9.538 13.023 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -3.366 7.973 12.206 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -2.598 9.368 12.972 1.00 0.24 H new ATOM 659 N ASN B 22 2.077 4.377 6.375 1.00 22.41 N ATOM 660 CA ASN B 22 2.017 3.846 5.018 1.00 23.41 C ATOM 661 C ASN B 22 3.095 2.789 4.800 1.00 13.42 C ATOM 662 O ASN B 22 2.824 1.708 4.276 1.00 71.43 O ATOM 663 CB ASN B 22 2.179 4.974 3.998 1.00 22.13 C ATOM 664 CG ASN B 22 1.682 4.584 2.620 1.00 1.03 C ATOM 665 OD1 ASN B 22 2.455 4.134 1.773 1.00 44.21 O ATOM 666 ND2 ASN B 22 0.386 4.754 2.388 1.00 72.24 N ATOM 0 H ASN B 22 2.971 4.800 6.623 1.00 22.41 H new ATOM 0 HA ASN B 22 1.042 3.379 4.880 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.634 5.853 4.343 1.00 22.13 H new ATOM 0 HB3 ASN B 22 3.230 5.255 3.936 1.00 22.13 H new ATOM 0 HD21 ASN B 22 -0.006 4.509 1.479 1.00 72.24 H new ATOM 0 HD22 ASN B 22 -0.218 5.130 3.119 1.00 72.24 H new ATOM 673 N PHE B 23 4.320 3.108 5.207 1.00 73.12 N ATOM 674 CA PHE B 23 5.440 2.187 5.056 1.00 73.21 C ATOM 675 C PHE B 23 5.770 1.510 6.383 1.00 1.43 C ATOM 676 O PHE B 23 6.825 0.895 6.534 1.00 25.35 O ATOM 677 CB PHE B 23 6.670 2.928 4.528 1.00 71.53 C ATOM 678 CG PHE B 23 6.587 3.262 3.066 1.00 4.15 C ATOM 679 CD1 PHE B 23 7.281 2.512 2.130 1.00 32.42 C ATOM 680 CD2 PHE B 23 5.815 4.326 2.628 1.00 11.01 C ATOM 681 CE1 PHE B 23 7.207 2.817 0.784 1.00 45.14 C ATOM 682 CE2 PHE B 23 5.736 4.635 1.283 1.00 72.35 C ATOM 683 CZ PHE B 23 6.434 3.880 0.360 1.00 14.53 C ATOM 0 H PHE B 23 4.562 3.998 5.644 1.00 73.12 H new ATOM 0 HA PHE B 23 5.152 1.419 4.338 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.801 3.849 5.096 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.555 2.317 4.703 1.00 71.53 H new ATOM 0 HD1 PHE B 23 7.887 1.679 2.456 1.00 32.42 H new ATOM 0 HD2 PHE B 23 5.269 4.921 3.345 1.00 11.01 H new ATOM 0 HE1 PHE B 23 7.753 2.225 0.065 1.00 45.14 H new ATOM 0 HE2 PHE B 23 5.129 5.466 0.954 1.00 72.35 H new ATOM 0 HZ PHE B 23 6.375 4.121 -0.691 1.00 14.53 H new ATOM 693 N GLY B 24 4.860 1.630 7.345 1.00 71.12 N ATOM 694 CA GLY B 24 5.072 1.027 8.647 1.00 2.42 C ATOM 695 C GLY B 24 4.306 -0.270 8.818 1.00 0.52 C ATOM 696 O GLY B 24 4.636 -1.086 9.678 1.00 62.30 O ATOM 0 H GLY B 24 3.979 2.135 7.245 1.00 71.12 H new ATOM 0 HA2 GLY B 24 6.136 0.838 8.787 1.00 2.42 H new ATOM 0 HA3 GLY B 24 4.768 1.730 9.423 1.00 2.42 H new ATOM 700 N TYR B 25 3.278 -0.460 7.998 1.00 62.22 N ATOM 701 CA TYR B 25 2.460 -1.665 8.064 1.00 34.34 C ATOM 702 C TYR B 25 3.216 -2.868 7.511 1.00 53.13 C ATOM 703 O TYR B 25 2.830 -4.016 7.735 1.00 62.24 O ATOM 704 CB TYR B 25 1.157 -1.465 7.287 1.00 4.13 C ATOM 705 CG TYR B 25 -0.082 -1.565 8.147 1.00 41.54 C ATOM 706 CD1 TYR B 25 -0.203 -0.821 9.315 1.00 52.05 C ATOM 707 CD2 TYR B 25 -1.132 -2.402 7.793 1.00 33.10 C ATOM 708 CE1 TYR B 25 -1.333 -0.909 10.104 1.00 64.11 C ATOM 709 CE2 TYR B 25 -2.267 -2.496 8.576 1.00 51.24 C ATOM 710 CZ TYR B 25 -2.363 -1.747 9.730 1.00 50.13 C ATOM 711 OH TYR B 25 -3.491 -1.838 10.513 1.00 10.30 O ATOM 0 H TYR B 25 2.992 0.205 7.280 1.00 62.22 H new ATOM 0 HA TYR B 25 2.225 -1.857 9.111 1.00 34.34 H new ATOM 0 HB2 TYR B 25 1.177 -0.487 6.806 1.00 4.13 H new ATOM 0 HB3 TYR B 25 1.099 -2.210 6.493 1.00 4.13 H new ATOM 0 HD1 TYR B 25 0.601 -0.163 9.611 1.00 52.05 H new ATOM 0 HD2 TYR B 25 -1.060 -2.990 6.890 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -1.410 -0.325 11.009 1.00 64.11 H new ATOM 0 HE2 TYR B 25 -3.074 -3.152 8.286 1.00 51.24 H new ATOM 0 HH TYR B 25 -4.120 -2.471 10.108 1.00 10.30 H new ATOM 721 N THR B 26 4.297 -2.598 6.787 1.00 75.22 N ATOM 722 CA THR B 26 5.109 -3.657 6.200 1.00 54.11 C ATOM 723 C THR B 26 6.269 -4.031 7.115 1.00 53.22 C ATOM 724 O THR B 26 6.441 -5.197 7.471 1.00 2.30 O ATOM 725 CB THR B 26 5.667 -3.241 4.826 1.00 53.50 C ATOM 726 OG1 THR B 26 4.757 -3.627 3.790 1.00 21.50 O ATOM 727 CG2 THR B 26 7.026 -3.878 4.578 1.00 12.53 C ATOM 0 H THR B 26 4.631 -1.654 6.593 1.00 75.22 H new ATOM 0 HA THR B 26 4.457 -4.521 6.072 1.00 54.11 H new ATOM 0 HB THR B 26 5.785 -2.157 4.820 1.00 53.50 H new ATOM 0 HG1 THR B 26 5.118 -3.357 2.920 1.00 21.50 H new ATOM 0 HG21 THR B 26 7.400 -3.570 3.602 1.00 12.53 H new ATOM 0 HG22 THR B 26 7.724 -3.558 5.351 1.00 12.53 H new ATOM 0 HG23 THR B 26 6.929 -4.963 4.603 1.00 12.53 H new ATOM 735 N LEU B 27 7.063 -3.035 7.493 1.00 40.11 N ATOM 736 CA LEU B 27 8.208 -3.260 8.369 1.00 31.24 C ATOM 737 C LEU B 27 7.754 -3.568 9.792 1.00 71.11 C ATOM 738 O LEU B 27 8.575 -3.781 10.684 1.00 12.34 O ATOM 739 CB LEU B 27 9.124 -2.035 8.368 1.00 53.42 C ATOM 740 CG LEU B 27 10.621 -2.316 8.225 1.00 71.11 C ATOM 741 CD1 LEU B 27 11.422 -1.033 8.383 1.00 23.20 C ATOM 742 CD2 LEU B 27 11.068 -3.355 9.243 1.00 15.32 C ATOM 0 H LEU B 27 6.935 -2.064 7.207 1.00 40.11 H new ATOM 0 HA LEU B 27 8.760 -4.120 7.990 1.00 31.24 H new ATOM 0 HB2 LEU B 27 8.819 -1.378 7.553 1.00 53.42 H new ATOM 0 HB3 LEU B 27 8.965 -1.486 9.296 1.00 53.42 H new ATOM 0 HG LEU B 27 10.803 -2.713 7.226 1.00 71.11 H new ATOM 0 HD11 LEU B 27 12.485 -1.252 8.278 1.00 23.20 H new ATOM 0 HD12 LEU B 27 11.121 -0.320 7.616 1.00 23.20 H new ATOM 0 HD13 LEU B 27 11.235 -0.606 9.368 1.00 23.20 H new ATOM 0 HD21 LEU B 27 12.135 -3.543 9.127 1.00 15.32 H new ATOM 0 HD22 LEU B 27 10.872 -2.986 10.250 1.00 15.32 H new ATOM 0 HD23 LEU B 27 10.517 -4.282 9.083 1.00 15.32 H new ATOM 754 N ARG B 28 6.441 -3.592 9.996 1.00 42.12 N ATOM 755 CA ARG B 28 5.877 -3.875 11.310 1.00 5.14 C ATOM 756 C ARG B 28 6.262 -5.276 11.776 1.00 54.30 C ATOM 757 O ARG B 28 5.631 -6.263 11.396 1.00 33.45 O ATOM 758 CB ARG B 28 4.353 -3.739 11.275 1.00 53.45 C ATOM 759 CG ARG B 28 3.778 -3.023 12.487 1.00 15.04 C ATOM 760 CD ARG B 28 3.587 -3.976 13.657 1.00 65.53 C ATOM 761 NE ARG B 28 2.552 -3.511 14.577 1.00 32.02 N ATOM 762 CZ ARG B 28 2.161 -4.193 15.647 1.00 33.20 C ATOM 763 NH1 ARG B 28 2.715 -5.364 15.931 1.00 23.43 N ATOM 764 NH2 ARG B 28 1.213 -3.705 16.437 1.00 12.44 N ATOM 0 H ARG B 28 5.748 -3.419 9.268 1.00 42.12 H new ATOM 0 HA ARG B 28 6.284 -3.151 12.016 1.00 5.14 H new ATOM 0 HB2 ARG B 28 4.065 -3.198 10.374 1.00 53.45 H new ATOM 0 HB3 ARG B 28 3.909 -4.732 11.206 1.00 53.45 H new ATOM 0 HG2 ARG B 28 4.444 -2.212 12.782 1.00 15.04 H new ATOM 0 HG3 ARG B 28 2.822 -2.571 12.224 1.00 15.04 H new ATOM 0 HD2 ARG B 28 3.321 -4.964 13.281 1.00 65.53 H new ATOM 0 HD3 ARG B 28 4.529 -4.083 14.195 1.00 65.53 H new ATOM 0 HE ARG B 28 2.105 -2.614 14.387 1.00 32.02 H new ATOM 0 HH11 ARG B 28 3.444 -5.743 15.327 1.00 23.43 H new ATOM 0 HH12 ARG B 28 2.412 -5.885 16.754 1.00 23.43 H new ATOM 0 HH21 ARG B 28 0.784 -2.805 16.223 1.00 12.44 H new ATOM 0 HH22 ARG B 28 0.914 -4.230 17.259 1.00 12.44 H new