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 Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00642) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.545 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 LYS N :NH3+ 165:sc= 0.00428 (180deg=-0.274) 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 180:sc= 0.33 USER MOD Single : B 6 THR OG1 : rot 97:sc= 0.753 USER MOD Single : B 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0037) USER MOD Single : B 9 ASN : amide:sc= -0.818 K(o=-0.82,f=-6.9!) USER MOD Single : B 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 THR OG1 : rot 50:sc= 0.0514 USER MOD Single : B 16 HIS : no HD1:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : B 22 ASN : amide:sc= -0.0141 X(o=-0.014,f=0) 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 2.579 2.872 -1.755 1.00 13.41 N ATOM 18 CA ALA A 2 3.948 2.380 -1.684 1.00 52.42 C ATOM 19 C ALA A 2 4.702 2.664 -2.978 1.00 41.15 C ATOM 20 O ALA A 2 5.099 1.742 -3.691 1.00 74.40 O ATOM 21 CB ALA A 2 3.957 0.888 -1.381 1.00 54.34 C ATOM 0 HA ALA A 2 4.456 2.907 -0.876 1.00 52.42 H new ATOM 0 HB1 ALA A 2 4.986 0.533 -1.331 1.00 54.34 H new ATOM 0 HB2 ALA A 2 3.464 0.708 -0.426 1.00 54.34 H new ATOM 0 HB3 ALA A 2 3.427 0.353 -2.169 1.00 54.34 H new ATOM 27 N ARG A 3 4.895 3.944 -3.275 1.00 33.15 N ATOM 28 CA ARG A 3 5.600 4.350 -4.486 1.00 73.43 C ATOM 29 C ARG A 3 6.836 5.178 -4.144 1.00 31.15 C ATOM 30 O ARG A 3 7.644 5.495 -5.015 1.00 61.11 O ATOM 31 CB ARG A 3 4.672 5.152 -5.398 1.00 33.51 C ATOM 32 CG ARG A 3 3.204 5.049 -5.015 1.00 73.33 C ATOM 33 CD ARG A 3 2.329 5.890 -5.933 1.00 73.42 C ATOM 34 NE ARG A 3 1.884 5.140 -7.104 1.00 32.31 N ATOM 35 CZ ARG A 3 1.228 5.687 -8.122 1.00 75.45 C ATOM 36 NH1 ARG A 3 0.944 6.982 -8.111 1.00 3.43 N ATOM 37 NH2 ARG A 3 0.857 4.939 -9.152 1.00 72.11 N ATOM 0 H ARG A 3 4.573 4.719 -2.694 1.00 33.15 H new ATOM 0 HA ARG A 3 5.921 3.449 -5.009 1.00 73.43 H new ATOM 0 HB2 ARG A 3 4.972 6.200 -5.377 1.00 33.51 H new ATOM 0 HB3 ARG A 3 4.796 4.806 -6.424 1.00 33.51 H new ATOM 0 HG2 ARG A 3 2.887 4.007 -5.062 1.00 73.33 H new ATOM 0 HG3 ARG A 3 3.072 5.376 -3.984 1.00 73.33 H new ATOM 0 HD2 ARG A 3 1.460 6.246 -5.379 1.00 73.42 H new ATOM 0 HD3 ARG A 3 2.884 6.771 -6.256 1.00 73.42 H new ATOM 0 HE ARG A 3 2.088 4.141 -7.143 1.00 32.31 H new ATOM 0 HH11 ARG A 3 1.229 7.560 -7.320 1.00 3.43 H new ATOM 0 HH12 ARG A 3 0.440 7.400 -8.893 1.00 3.43 H new ATOM 0 HH21 ARG A 3 1.075 3.943 -9.163 1.00 72.11 H new ATOM 0 HH22 ARG A 3 0.353 5.360 -9.933 1.00 72.11 H new ATOM 51 N GLY A 4 6.975 5.526 -2.868 1.00 70.31 N ATOM 52 CA GLY A 4 8.113 6.314 -2.434 1.00 10.21 C ATOM 53 C GLY A 4 9.265 5.454 -1.955 1.00 52.02 C ATOM 54 O GLY A 4 10.338 5.965 -1.632 1.00 44.44 O ATOM 0 H GLY A 4 6.320 5.276 -2.128 1.00 70.31 H new ATOM 0 HA2 GLY A 4 8.451 6.943 -3.258 1.00 10.21 H new ATOM 0 HA3 GLY A 4 7.803 6.982 -1.630 1.00 10.21 H new ATOM 58 N TRP A 5 9.044 4.145 -1.907 1.00 61.33 N ATOM 59 CA TRP A 5 10.073 3.212 -1.461 1.00 33.41 C ATOM 60 C TRP A 5 10.470 2.262 -2.586 1.00 33.12 C ATOM 61 O TRP A 5 11.382 1.449 -2.432 1.00 2.53 O ATOM 62 CB TRP A 5 9.578 2.414 -0.254 1.00 62.22 C ATOM 63 CG TRP A 5 9.834 3.098 1.056 1.00 72.32 C ATOM 64 CD1 TRP A 5 10.089 4.425 1.251 1.00 13.45 C ATOM 65 CD2 TRP A 5 9.861 2.487 2.350 1.00 42.33 C ATOM 66 NE1 TRP A 5 10.273 4.676 2.589 1.00 43.43 N ATOM 67 CE2 TRP A 5 10.138 3.504 3.284 1.00 61.12 C ATOM 68 CE3 TRP A 5 9.677 1.181 2.811 1.00 73.12 C ATOM 69 CZ2 TRP A 5 10.235 3.254 4.651 1.00 3.41 C ATOM 70 CZ3 TRP A 5 9.774 0.934 4.167 1.00 2.35 C ATOM 71 CH2 TRP A 5 10.050 1.965 5.075 1.00 51.44 C ATOM 0 H TRP A 5 8.162 3.706 -2.171 1.00 61.33 H new ATOM 0 HA TRP A 5 10.951 3.789 -1.171 1.00 33.41 H new ATOM 0 HB2 TRP A 5 8.508 2.235 -0.360 1.00 62.22 H new ATOM 0 HB3 TRP A 5 10.065 1.439 -0.248 1.00 62.22 H new ATOM 0 HD1 TRP A 5 10.139 5.168 0.469 1.00 13.45 H new ATOM 0 HE1 TRP A 5 10.477 5.588 2.998 1.00 43.43 H new ATOM 0 HE3 TRP A 5 9.463 0.379 2.120 1.00 73.12 H new ATOM 0 HZ2 TRP A 5 10.448 4.048 5.351 1.00 3.41 H new ATOM 0 HZ3 TRP A 5 9.635 -0.072 4.534 1.00 2.35 H new ATOM 0 HH2 TRP A 5 10.118 1.739 6.129 1.00 51.44 H new ATOM 82 N LYS A 6 9.780 2.370 -3.717 1.00 3.24 N ATOM 83 CA LYS A 6 10.062 1.522 -4.868 1.00 74.20 C ATOM 84 C LYS A 6 10.508 2.358 -6.063 1.00 31.32 C ATOM 85 O LYS A 6 11.351 1.929 -6.852 1.00 13.24 O ATOM 86 CB LYS A 6 8.823 0.703 -5.239 1.00 2.44 C ATOM 87 CG LYS A 6 8.905 0.066 -6.616 1.00 34.54 C ATOM 88 CD LYS A 6 7.993 0.766 -7.609 1.00 53.31 C ATOM 89 CE LYS A 6 6.766 -0.077 -7.928 1.00 14.41 C ATOM 90 NZ LYS A 6 5.595 0.766 -8.296 1.00 55.14 N ATOM 0 H LYS A 6 9.022 3.037 -3.860 1.00 3.24 H new ATOM 0 HA LYS A 6 10.872 0.844 -4.599 1.00 74.20 H new ATOM 0 HB2 LYS A 6 8.678 -0.079 -4.494 1.00 2.44 H new ATOM 0 HB3 LYS A 6 7.945 1.348 -5.198 1.00 2.44 H new ATOM 0 HG2 LYS A 6 9.933 0.105 -6.975 1.00 34.54 H new ATOM 0 HG3 LYS A 6 8.631 -0.987 -6.548 1.00 34.54 H new ATOM 0 HD2 LYS A 6 7.680 1.727 -7.202 1.00 53.31 H new ATOM 0 HD3 LYS A 6 8.543 0.972 -8.527 1.00 53.31 H new ATOM 0 HE2 LYS A 6 6.996 -0.757 -8.748 1.00 14.41 H new ATOM 0 HE3 LYS A 6 6.514 -0.692 -7.064 1.00 14.41 H new ATOM 0 HZ1 LYS A 6 4.780 0.155 -8.506 1.00 55.14 H new ATOM 0 HZ2 LYS A 6 5.359 1.398 -7.504 1.00 55.14 H new ATOM 0 HZ3 LYS A 6 5.827 1.335 -9.135 1.00 55.14 H new ATOM 104 N ARG A 7 9.938 3.551 -6.191 1.00 32.10 N ATOM 105 CA ARG A 7 10.278 4.447 -7.290 1.00 51.12 C ATOM 106 C ARG A 7 11.788 4.638 -7.388 1.00 71.40 C ATOM 107 O ARG A 7 12.323 4.903 -8.465 1.00 64.12 O ATOM 108 CB ARG A 7 9.592 5.801 -7.102 1.00 61.24 C ATOM 109 CG ARG A 7 9.918 6.805 -8.196 1.00 52.05 C ATOM 110 CD ARG A 7 9.419 6.332 -9.553 1.00 72.13 C ATOM 111 NE ARG A 7 10.451 6.433 -10.581 1.00 54.44 N ATOM 112 CZ ARG A 7 10.274 6.050 -11.841 1.00 23.54 C ATOM 113 NH1 ARG A 7 9.110 5.545 -12.226 1.00 13.44 N ATOM 114 NH2 ARG A 7 11.262 6.173 -12.718 1.00 31.51 N ATOM 0 H ARG A 7 9.238 3.920 -5.547 1.00 32.10 H new ATOM 0 HA ARG A 7 9.926 3.995 -8.217 1.00 51.12 H new ATOM 0 HB2 ARG A 7 8.513 5.651 -7.068 1.00 61.24 H new ATOM 0 HB3 ARG A 7 9.886 6.217 -6.139 1.00 61.24 H new ATOM 0 HG2 ARG A 7 9.465 7.767 -7.956 1.00 52.05 H new ATOM 0 HG3 ARG A 7 10.996 6.962 -8.238 1.00 52.05 H new ATOM 0 HD2 ARG A 7 9.084 5.298 -9.476 1.00 72.13 H new ATOM 0 HD3 ARG A 7 8.554 6.926 -9.848 1.00 72.13 H new ATOM 0 HE ARG A 7 11.358 6.819 -10.317 1.00 54.44 H new ATOM 0 HH11 ARG A 7 8.348 5.450 -11.554 1.00 13.44 H new ATOM 0 HH12 ARG A 7 8.976 5.252 -13.194 1.00 13.44 H new ATOM 0 HH21 ARG A 7 12.158 6.562 -12.425 1.00 31.51 H new ATOM 0 HH22 ARG A 7 11.125 5.879 -13.685 1.00 31.51 H new ATOM 128 N LYS A 8 12.472 4.503 -6.257 1.00 52.25 N ATOM 129 CA LYS A 8 13.920 4.660 -6.214 1.00 52.20 C ATOM 130 C LYS A 8 14.606 3.318 -5.975 1.00 54.05 C ATOM 131 O LYS A 8 14.466 2.720 -4.907 1.00 5.32 O ATOM 132 CB LYS A 8 14.314 5.648 -5.114 1.00 32.22 C ATOM 133 CG LYS A 8 14.194 7.104 -5.533 1.00 51.41 C ATOM 134 CD LYS A 8 12.762 7.466 -5.887 1.00 1.11 C ATOM 135 CE LYS A 8 12.599 8.966 -6.084 1.00 32.10 C ATOM 136 NZ LYS A 8 13.383 9.459 -7.251 1.00 63.32 N ATOM 0 H LYS A 8 12.045 4.285 -5.357 1.00 52.25 H new ATOM 0 HA LYS A 8 14.247 5.049 -7.178 1.00 52.20 H new ATOM 0 HB2 LYS A 8 13.684 5.477 -4.241 1.00 32.22 H new ATOM 0 HB3 LYS A 8 15.342 5.450 -4.810 1.00 32.22 H new ATOM 0 HG2 LYS A 8 14.543 7.746 -4.724 1.00 51.41 H new ATOM 0 HG3 LYS A 8 14.840 7.291 -6.391 1.00 51.41 H new ATOM 0 HD2 LYS A 8 12.468 6.944 -6.798 1.00 1.11 H new ATOM 0 HD3 LYS A 8 12.094 7.127 -5.096 1.00 1.11 H new ATOM 0 HE2 LYS A 8 11.545 9.201 -6.229 1.00 32.10 H new ATOM 0 HE3 LYS A 8 12.921 9.488 -5.183 1.00 32.10 H new ATOM 0 HZ1 LYS A 8 13.220 10.479 -7.373 1.00 63.32 H new ATOM 0 HZ2 LYS A 8 14.396 9.288 -7.086 1.00 63.32 H new ATOM 0 HZ3 LYS A 8 13.082 8.955 -8.109 1.00 63.32 H new ATOM 150 N CYS A 9 15.347 2.853 -6.974 1.00 13.33 N ATOM 151 CA CYS A 9 16.056 1.581 -6.872 1.00 75.22 C ATOM 152 C CYS A 9 17.235 1.692 -5.911 1.00 63.21 C ATOM 153 O CYS A 9 17.372 0.914 -4.966 1.00 2.11 O ATOM 154 CB CYS A 9 16.544 1.135 -8.251 1.00 51.45 C ATOM 155 SG CYS A 9 15.359 0.116 -9.160 1.00 72.55 S ATOM 0 H CYS A 9 15.473 3.336 -7.863 1.00 13.33 H new ATOM 0 HA CYS A 9 15.363 0.836 -6.482 1.00 75.22 H new ATOM 0 HB2 CYS A 9 16.778 2.019 -8.845 1.00 51.45 H new ATOM 0 HB3 CYS A 9 17.472 0.576 -8.133 1.00 51.45 H new ATOM 0 HG CYS A 9 15.862 -0.209 -10.314 1.00 72.55 H new ATOM 161 N PRO A 10 18.109 2.678 -6.158 1.00 12.51 N ATOM 162 CA PRO A 10 19.293 2.913 -5.327 1.00 1.22 C ATOM 163 C PRO A 10 18.934 3.444 -3.944 1.00 55.43 C ATOM 164 O PRO A 10 19.763 4.055 -3.268 1.00 32.12 O ATOM 165 CB PRO A 10 20.077 3.965 -6.116 1.00 10.31 C ATOM 166 CG PRO A 10 19.050 4.673 -6.930 1.00 12.21 C ATOM 167 CD PRO A 10 18.008 3.643 -7.267 1.00 74.31 C ATOM 0 HA PRO A 10 19.851 1.995 -5.143 1.00 1.22 H new ATOM 0 HB2 PRO A 10 20.597 4.653 -5.450 1.00 10.31 H new ATOM 0 HB3 PRO A 10 20.834 3.502 -6.749 1.00 10.31 H new ATOM 0 HG2 PRO A 10 18.614 5.502 -6.373 1.00 12.21 H new ATOM 0 HG3 PRO A 10 19.490 5.093 -7.834 1.00 12.21 H new ATOM 0 HD2 PRO A 10 17.013 4.083 -7.327 1.00 74.31 H new ATOM 0 HD3 PRO A 10 18.206 3.171 -8.229 1.00 74.31 H new ATOM 175 N LEU A 11 17.695 3.208 -3.527 1.00 64.02 N ATOM 176 CA LEU A 11 17.226 3.661 -2.222 1.00 14.22 C ATOM 177 C LEU A 11 16.736 2.487 -1.381 1.00 21.33 C ATOM 178 O LEU A 11 17.436 2.018 -0.483 1.00 21.30 O ATOM 179 CB LEU A 11 16.104 4.687 -2.390 1.00 11.33 C ATOM 180 CG LEU A 11 16.544 6.120 -2.687 1.00 2.44 C ATOM 181 CD1 LEU A 11 15.401 7.092 -2.437 1.00 43.10 C ATOM 182 CD2 LEU A 11 17.755 6.492 -1.845 1.00 20.43 C ATOM 0 H LEU A 11 16.996 2.705 -4.074 1.00 64.02 H new ATOM 0 HA LEU A 11 18.064 4.129 -1.705 1.00 14.22 H new ATOM 0 HB2 LEU A 11 15.452 4.354 -3.197 1.00 11.33 H new ATOM 0 HB3 LEU A 11 15.505 4.693 -1.479 1.00 11.33 H new ATOM 0 HG LEU A 11 16.824 6.182 -3.738 1.00 2.44 H new ATOM 0 HD11 LEU A 11 15.733 8.107 -2.654 1.00 43.10 H new ATOM 0 HD12 LEU A 11 14.560 6.839 -3.083 1.00 43.10 H new ATOM 0 HD13 LEU A 11 15.089 7.027 -1.395 1.00 43.10 H new ATOM 0 HD21 LEU A 11 18.054 7.516 -2.070 1.00 20.43 H new ATOM 0 HD22 LEU A 11 17.502 6.412 -0.788 1.00 20.43 H new ATOM 0 HD23 LEU A 11 18.578 5.815 -2.073 1.00 20.43 H new ATOM 194 N PHE A 12 15.530 2.015 -1.679 1.00 11.02 N ATOM 195 CA PHE A 12 14.947 0.894 -0.951 1.00 34.33 C ATOM 196 C PHE A 12 14.647 -0.269 -1.893 1.00 45.21 C ATOM 197 O PHE A 12 14.512 -1.413 -1.460 1.00 24.04 O ATOM 198 CB PHE A 12 13.665 1.332 -0.240 1.00 13.34 C ATOM 199 CG PHE A 12 13.653 1.008 1.227 1.00 4.12 C ATOM 200 CD1 PHE A 12 12.625 0.258 1.776 1.00 2.30 C ATOM 201 CD2 PHE A 12 14.668 1.456 2.057 1.00 65.34 C ATOM 202 CE1 PHE A 12 12.611 -0.041 3.125 1.00 11.25 C ATOM 203 CE2 PHE A 12 14.660 1.159 3.407 1.00 3.54 C ATOM 204 CZ PHE A 12 13.629 0.410 3.942 1.00 51.12 C ATOM 0 H PHE A 12 14.938 2.391 -2.419 1.00 11.02 H new ATOM 0 HA PHE A 12 15.671 0.560 -0.208 1.00 34.33 H new ATOM 0 HB2 PHE A 12 13.537 2.407 -0.368 1.00 13.34 H new ATOM 0 HB3 PHE A 12 12.812 0.851 -0.717 1.00 13.34 H new ATOM 0 HD1 PHE A 12 11.826 -0.097 1.142 1.00 2.30 H new ATOM 0 HD2 PHE A 12 15.475 2.044 1.644 1.00 65.34 H new ATOM 0 HE1 PHE A 12 11.804 -0.627 3.540 1.00 11.25 H new ATOM 0 HE2 PHE A 12 15.458 1.512 4.043 1.00 3.54 H new ATOM 0 HZ PHE A 12 13.619 0.178 4.997 1.00 51.12 H new ATOM 214 N GLY A 13 14.544 0.034 -3.183 1.00 14.50 N ATOM 215 CA GLY A 13 14.260 -0.996 -4.166 1.00 33.21 C ATOM 216 C GLY A 13 15.326 -2.072 -4.202 1.00 74.54 C ATOM 217 O GLY A 13 15.129 -3.171 -3.682 1.00 14.33 O ATOM 0 H GLY A 13 14.652 0.973 -3.565 1.00 14.50 H new ATOM 0 HA2 GLY A 13 13.296 -1.452 -3.942 1.00 33.21 H new ATOM 0 HA3 GLY A 13 14.175 -0.539 -5.152 1.00 33.21 H new ATOM 221 N LYS A 14 16.460 -1.758 -4.820 1.00 41.12 N ATOM 222 CA LYS A 14 17.563 -2.707 -4.924 1.00 51.14 C ATOM 223 C LYS A 14 18.518 -2.562 -3.744 1.00 23.01 C ATOM 224 O LYS A 14 19.331 -3.447 -3.478 1.00 54.32 O ATOM 225 CB LYS A 14 18.321 -2.497 -6.236 1.00 62.33 C ATOM 226 CG LYS A 14 17.424 -2.139 -7.408 1.00 44.41 C ATOM 227 CD LYS A 14 18.219 -1.980 -8.692 1.00 60.34 C ATOM 228 CE LYS A 14 18.742 -3.318 -9.192 1.00 14.15 C ATOM 229 NZ LYS A 14 19.649 -3.157 -10.362 1.00 25.52 N ATOM 0 H LYS A 14 16.639 -0.854 -5.256 1.00 41.12 H new ATOM 0 HA LYS A 14 17.146 -3.714 -4.910 1.00 51.14 H new ATOM 0 HB2 LYS A 14 19.057 -1.705 -6.098 1.00 62.33 H new ATOM 0 HB3 LYS A 14 18.873 -3.406 -6.476 1.00 62.33 H new ATOM 0 HG2 LYS A 14 16.670 -2.915 -7.540 1.00 44.41 H new ATOM 0 HG3 LYS A 14 16.893 -1.212 -7.191 1.00 44.41 H new ATOM 0 HD2 LYS A 14 17.590 -1.525 -9.457 1.00 60.34 H new ATOM 0 HD3 LYS A 14 19.055 -1.302 -8.522 1.00 60.34 H new ATOM 0 HE2 LYS A 14 19.275 -3.824 -8.387 1.00 14.15 H new ATOM 0 HE3 LYS A 14 17.902 -3.956 -9.468 1.00 14.15 H new ATOM 0 HZ1 LYS A 14 19.984 -4.091 -10.673 1.00 25.52 H new ATOM 0 HZ2 LYS A 14 19.134 -2.697 -11.140 1.00 25.52 H new ATOM 0 HZ3 LYS A 14 20.464 -2.570 -10.092 1.00 25.52 H new ATOM 243 N GLY A 15 18.413 -1.441 -3.037 1.00 20.24 N ATOM 244 CA GLY A 15 19.272 -1.202 -1.892 1.00 62.31 C ATOM 245 C GLY A 15 18.889 -2.046 -0.694 1.00 61.43 C ATOM 246 O GLY A 15 19.739 -2.399 0.123 1.00 13.30 O ATOM 0 H GLY A 15 17.748 -0.694 -3.237 1.00 20.24 H new ATOM 0 HA2 GLY A 15 20.305 -1.414 -2.166 1.00 62.31 H new ATOM 0 HA3 GLY A 15 19.224 -0.148 -1.620 1.00 62.31 H new ATOM 250 N GLY A 16 17.603 -2.369 -0.585 1.00 32.43 N ATOM 251 CA GLY A 16 17.132 -3.173 0.527 1.00 50.35 C ATOM 252 C GLY A 16 17.588 -4.616 0.434 1.00 62.11 C ATOM 253 O GLY A 16 16.974 -5.424 -0.263 1.00 73.03 O ATOM 0 H GLY A 16 16.880 -2.088 -1.247 1.00 32.43 H new ATOM 0 HA2 GLY A 16 17.491 -2.741 1.461 1.00 50.35 H new ATOM 0 HA3 GLY A 16 16.043 -3.141 0.559 1.00 50.35 H new ATOM 258 N LYS B 1 17.589 4.802 6.301 1.00 31.34 N ATOM 259 CA LYS B 1 17.419 5.044 4.873 1.00 44.14 C ATOM 260 C LYS B 1 15.989 4.738 4.436 1.00 65.23 C ATOM 261 O LYS B 1 15.744 4.391 3.281 1.00 5.03 O ATOM 262 CB LYS B 1 18.402 4.191 4.069 1.00 44.12 C ATOM 263 CG LYS B 1 18.994 4.911 2.870 1.00 74.30 C ATOM 264 CD LYS B 1 20.448 4.528 2.650 1.00 52.42 C ATOM 265 CE LYS B 1 21.386 5.666 3.020 1.00 64.04 C ATOM 266 NZ LYS B 1 21.458 5.869 4.492 1.00 31.23 N ATOM 0 H1 LYS B 1 18.603 4.767 6.529 1.00 31.34 H new ATOM 0 H2 LYS B 1 17.139 5.570 6.839 1.00 31.34 H new ATOM 0 H3 LYS B 1 17.146 3.896 6.555 1.00 31.34 H new ATOM 0 HA LYS B 1 17.622 6.098 4.682 1.00 44.14 H new ATOM 0 HB2 LYS B 1 19.211 3.869 4.725 1.00 44.12 H new ATOM 0 HB3 LYS B 1 17.892 3.291 3.726 1.00 44.12 H new ATOM 0 HG2 LYS B 1 18.415 4.671 1.978 1.00 74.30 H new ATOM 0 HG3 LYS B 1 18.919 5.988 3.018 1.00 74.30 H new ATOM 0 HD2 LYS B 1 20.688 3.648 3.247 1.00 52.42 H new ATOM 0 HD3 LYS B 1 20.599 4.255 1.606 1.00 52.42 H new ATOM 0 HE2 LYS B 1 22.383 5.455 2.633 1.00 64.04 H new ATOM 0 HE3 LYS B 1 21.047 6.586 2.543 1.00 64.04 H new ATOM 0 HZ1 LYS B 1 22.108 6.653 4.703 1.00 31.23 H new ATOM 0 HZ2 LYS B 1 20.511 6.096 4.858 1.00 31.23 H new ATOM 0 HZ3 LYS B 1 21.806 5.000 4.946 1.00 31.23 H new ATOM 280 N TYR B 2 15.051 4.871 5.366 1.00 75.14 N ATOM 281 CA TYR B 2 13.646 4.609 5.077 1.00 71.03 C ATOM 282 C TYR B 2 12.794 5.846 5.343 1.00 30.14 C ATOM 283 O TYR B 2 12.067 6.312 4.466 1.00 43.21 O ATOM 284 CB TYR B 2 13.140 3.437 5.919 1.00 75.24 C ATOM 285 CG TYR B 2 14.025 3.117 7.103 1.00 1.33 C ATOM 286 CD1 TYR B 2 15.102 2.249 6.975 1.00 52.52 C ATOM 287 CD2 TYR B 2 13.782 3.680 8.350 1.00 53.11 C ATOM 288 CE1 TYR B 2 15.913 1.953 8.054 1.00 52.33 C ATOM 289 CE2 TYR B 2 14.588 3.390 9.434 1.00 53.34 C ATOM 290 CZ TYR B 2 15.653 2.526 9.280 1.00 54.44 C ATOM 291 OH TYR B 2 16.456 2.234 10.358 1.00 12.44 O ATOM 0 H TYR B 2 15.238 5.159 6.327 1.00 75.14 H new ATOM 0 HA TYR B 2 13.561 4.353 4.021 1.00 71.03 H new ATOM 0 HB2 TYR B 2 12.136 3.664 6.277 1.00 75.24 H new ATOM 0 HB3 TYR B 2 13.060 2.553 5.286 1.00 75.24 H new ATOM 0 HD1 TYR B 2 15.309 1.798 6.016 1.00 52.52 H new ATOM 0 HD2 TYR B 2 12.949 4.356 8.474 1.00 53.11 H new ATOM 0 HE1 TYR B 2 16.746 1.276 7.937 1.00 52.33 H new ATOM 0 HE2 TYR B 2 14.386 3.837 10.396 1.00 53.34 H new ATOM 0 HH TYR B 2 16.136 2.721 11.146 1.00 12.44 H new ATOM 301 N GLU B 3 12.892 6.374 6.560 1.00 15.12 N ATOM 302 CA GLU B 3 12.130 7.558 6.942 1.00 51.41 C ATOM 303 C GLU B 3 12.354 8.693 5.948 1.00 1.44 C ATOM 304 O GLU B 3 11.404 9.331 5.493 1.00 53.22 O ATOM 305 CB GLU B 3 12.524 8.012 8.349 1.00 2.21 C ATOM 306 CG GLU B 3 14.026 8.110 8.559 1.00 13.10 C ATOM 307 CD GLU B 3 14.474 7.495 9.870 1.00 31.14 C ATOM 308 OE1 GLU B 3 14.834 8.258 10.790 1.00 20.33 O ATOM 309 OE2 GLU B 3 14.463 6.250 9.977 1.00 74.41 O ATOM 0 H GLU B 3 13.491 6.001 7.297 1.00 15.12 H new ATOM 0 HA GLU B 3 11.072 7.296 6.935 1.00 51.41 H new ATOM 0 HB2 GLU B 3 12.074 8.985 8.547 1.00 2.21 H new ATOM 0 HB3 GLU B 3 12.109 7.314 9.076 1.00 2.21 H new ATOM 0 HG2 GLU B 3 14.537 7.612 7.735 1.00 13.10 H new ATOM 0 HG3 GLU B 3 14.325 9.158 8.533 1.00 13.10 H new ATOM 316 N ILE B 4 13.616 8.939 5.615 1.00 62.15 N ATOM 317 CA ILE B 4 13.966 9.997 4.675 1.00 62.13 C ATOM 318 C ILE B 4 13.499 9.655 3.264 1.00 24.44 C ATOM 319 O ILE B 4 13.519 10.500 2.369 1.00 45.51 O ATOM 320 CB ILE B 4 15.485 10.252 4.653 1.00 62.42 C ATOM 321 CG1 ILE B 4 15.828 11.328 3.620 1.00 73.21 C ATOM 322 CG2 ILE B 4 16.234 8.963 4.350 1.00 5.44 C ATOM 323 CD1 ILE B 4 16.311 10.768 2.301 1.00 14.42 C ATOM 0 H ILE B 4 14.414 8.420 5.982 1.00 62.15 H new ATOM 0 HA ILE B 4 13.459 10.900 5.014 1.00 62.13 H new ATOM 0 HB ILE B 4 15.793 10.606 5.637 1.00 62.42 H new ATOM 0 HG12 ILE B 4 14.946 11.944 3.443 1.00 73.21 H new ATOM 0 HG13 ILE B 4 16.597 11.982 4.031 1.00 73.21 H new ATOM 0 HG21 ILE B 4 17.306 9.159 4.338 1.00 5.44 H new ATOM 0 HG22 ILE B 4 16.009 8.223 5.118 1.00 5.44 H new ATOM 0 HG23 ILE B 4 15.924 8.582 3.377 1.00 5.44 H new ATOM 0 HD11 ILE B 4 16.535 11.587 1.618 1.00 14.42 H new ATOM 0 HD12 ILE B 4 17.211 10.176 2.465 1.00 14.42 H new ATOM 0 HD13 ILE B 4 15.535 10.137 1.868 1.00 14.42 H new ATOM 335 N THR B 5 13.076 8.409 3.072 1.00 4.24 N ATOM 336 CA THR B 5 12.603 7.954 1.771 1.00 23.03 C ATOM 337 C THR B 5 11.086 8.060 1.670 1.00 44.35 C ATOM 338 O THR B 5 10.525 8.089 0.574 1.00 1.32 O ATOM 339 CB THR B 5 13.024 6.499 1.496 1.00 35.34 C ATOM 340 OG1 THR B 5 14.081 6.119 2.385 1.00 65.03 O ATOM 341 CG2 THR B 5 13.481 6.329 0.056 1.00 21.53 C ATOM 0 H THR B 5 13.052 7.697 3.802 1.00 4.24 H new ATOM 0 HA THR B 5 13.061 8.603 1.024 1.00 23.03 H new ATOM 0 HB THR B 5 12.159 5.857 1.663 1.00 35.34 H new ATOM 0 HG1 THR B 5 14.339 5.190 2.208 1.00 65.03 H new ATOM 0 HG21 THR B 5 13.773 5.293 -0.113 1.00 21.53 H new ATOM 0 HG22 THR B 5 12.665 6.591 -0.618 1.00 21.53 H new ATOM 0 HG23 THR B 5 14.333 6.982 -0.135 1.00 21.53 H new ATOM 349 N THR B 6 10.423 8.118 2.822 1.00 63.53 N ATOM 350 CA THR B 6 8.970 8.219 2.863 1.00 43.54 C ATOM 351 C THR B 6 8.528 9.530 3.504 1.00 22.11 C ATOM 352 O THR B 6 7.341 9.855 3.521 1.00 50.31 O ATOM 353 CB THR B 6 8.347 7.046 3.642 1.00 64.24 C ATOM 354 OG1 THR B 6 7.019 7.383 4.059 1.00 44.33 O ATOM 355 CG2 THR B 6 9.190 6.693 4.858 1.00 74.41 C ATOM 0 H THR B 6 10.870 8.097 3.738 1.00 63.53 H new ATOM 0 HA THR B 6 8.622 8.186 1.831 1.00 43.54 H new ATOM 0 HB THR B 6 8.311 6.180 2.981 1.00 64.24 H new ATOM 0 HG1 THR B 6 6.372 7.014 3.422 1.00 44.33 H new ATOM 0 HG21 THR B 6 8.729 5.862 5.391 1.00 74.41 H new ATOM 0 HG22 THR B 6 10.191 6.407 4.536 1.00 74.41 H new ATOM 0 HG23 THR B 6 9.255 7.557 5.519 1.00 74.41 H new ATOM 363 N ILE B 7 9.491 10.279 4.030 1.00 34.42 N ATOM 364 CA ILE B 7 9.201 11.557 4.671 1.00 4.31 C ATOM 365 C ILE B 7 9.732 12.721 3.841 1.00 21.24 C ATOM 366 O ILE B 7 9.376 13.877 4.074 1.00 21.14 O ATOM 367 CB ILE B 7 9.809 11.629 6.084 1.00 44.31 C ATOM 368 CG1 ILE B 7 9.232 10.521 6.968 1.00 24.42 C ATOM 369 CG2 ILE B 7 9.552 12.995 6.702 1.00 73.41 C ATOM 370 CD1 ILE B 7 9.885 10.434 8.329 1.00 40.12 C ATOM 0 H ILE B 7 10.479 10.024 4.025 1.00 34.42 H new ATOM 0 HA ILE B 7 8.116 11.633 4.747 1.00 4.31 H new ATOM 0 HB ILE B 7 10.887 11.483 6.008 1.00 44.31 H new ATOM 0 HG12 ILE B 7 8.163 10.690 7.097 1.00 24.42 H new ATOM 0 HG13 ILE B 7 9.345 9.564 6.458 1.00 24.42 H new ATOM 0 HG21 ILE B 7 9.988 13.030 7.701 1.00 73.41 H new ATOM 0 HG22 ILE B 7 10.006 13.767 6.080 1.00 73.41 H new ATOM 0 HG23 ILE B 7 8.478 13.168 6.769 1.00 73.41 H new ATOM 0 HD11 ILE B 7 9.427 9.628 8.902 1.00 40.12 H new ATOM 0 HD12 ILE B 7 10.950 10.235 8.210 1.00 40.12 H new ATOM 0 HD13 ILE B 7 9.750 11.377 8.858 1.00 40.12 H new ATOM 382 N HIS B 8 10.584 12.408 2.870 1.00 32.25 N ATOM 383 CA HIS B 8 11.163 13.428 2.003 1.00 74.41 C ATOM 384 C HIS B 8 10.828 13.152 0.540 1.00 43.21 C ATOM 385 O HIS B 8 11.207 13.914 -0.348 1.00 13.54 O ATOM 386 CB HIS B 8 12.679 13.486 2.189 1.00 44.20 C ATOM 387 CG HIS B 8 13.162 14.774 2.782 1.00 64.53 C ATOM 388 ND1 HIS B 8 14.095 15.582 2.168 1.00 70.32 N ATOM 389 CD2 HIS B 8 12.833 15.394 3.940 1.00 63.12 C ATOM 390 CE1 HIS B 8 14.321 16.643 2.923 1.00 33.42 C ATOM 391 NE2 HIS B 8 13.567 16.553 4.005 1.00 62.24 N ATOM 0 H HIS B 8 10.889 11.457 2.664 1.00 32.25 H new ATOM 0 HA HIS B 8 10.734 14.391 2.280 1.00 74.41 H new ATOM 0 HB2 HIS B 8 12.990 12.661 2.831 1.00 44.20 H new ATOM 0 HB3 HIS B 8 13.161 13.337 1.223 1.00 44.20 H new ATOM 0 HD2 HIS B 8 12.125 15.042 4.676 1.00 63.12 H new ATOM 0 HE1 HIS B 8 15.005 17.447 2.695 1.00 33.42 H new ATOM 0 HE2 HIS B 8 13.535 17.233 4.764 1.00 62.24 H new ATOM 399 N ASN B 9 10.117 12.056 0.298 1.00 60.42 N ATOM 400 CA ASN B 9 9.733 11.678 -1.058 1.00 0.42 C ATOM 401 C ASN B 9 8.432 12.364 -1.465 1.00 22.32 C ATOM 402 O ASN B 9 8.392 13.108 -2.447 1.00 75.41 O ATOM 403 CB ASN B 9 9.575 10.160 -1.160 1.00 60.52 C ATOM 404 CG ASN B 9 8.833 9.739 -2.414 1.00 42.41 C ATOM 405 OD1 ASN B 9 7.611 9.857 -2.495 1.00 11.41 O ATOM 406 ND2 ASN B 9 9.573 9.245 -3.401 1.00 30.03 N ATOM 0 H ASN B 9 9.795 11.414 1.022 1.00 60.42 H new ATOM 0 HA ASN B 9 10.522 12.001 -1.737 1.00 0.42 H new ATOM 0 HB2 ASN B 9 10.560 9.693 -1.150 1.00 60.52 H new ATOM 0 HB3 ASN B 9 9.040 9.793 -0.284 1.00 60.52 H new ATOM 0 HD21 ASN B 9 9.130 8.945 -4.270 1.00 30.03 H new ATOM 0 HD22 ASN B 9 10.584 9.165 -3.290 1.00 30.03 H new ATOM 413 N LEU B 10 7.373 12.111 -0.706 1.00 12.12 N ATOM 414 CA LEU B 10 6.070 12.705 -0.987 1.00 31.05 C ATOM 415 C LEU B 10 5.568 13.509 0.208 1.00 32.23 C ATOM 416 O LEU B 10 4.539 14.179 0.130 1.00 13.21 O ATOM 417 CB LEU B 10 5.058 11.615 -1.345 1.00 41.42 C ATOM 418 CG LEU B 10 4.714 10.627 -0.230 1.00 74.24 C ATOM 419 CD1 LEU B 10 3.247 10.234 -0.299 1.00 22.24 C ATOM 420 CD2 LEU B 10 5.603 9.394 -0.318 1.00 43.22 C ATOM 0 H LEU B 10 7.390 11.498 0.109 1.00 12.12 H new ATOM 0 HA LEU B 10 6.182 13.382 -1.834 1.00 31.05 H new ATOM 0 HB2 LEU B 10 4.137 12.096 -1.674 1.00 41.42 H new ATOM 0 HB3 LEU B 10 5.445 11.053 -2.195 1.00 41.42 H new ATOM 0 HG LEU B 10 4.894 11.113 0.729 1.00 74.24 H new ATOM 0 HD11 LEU B 10 3.021 9.530 0.502 1.00 22.24 H new ATOM 0 HD12 LEU B 10 2.626 11.123 -0.187 1.00 22.24 H new ATOM 0 HD13 LEU B 10 3.041 9.766 -1.262 1.00 22.24 H new ATOM 0 HD21 LEU B 10 5.345 8.701 0.483 1.00 43.22 H new ATOM 0 HD22 LEU B 10 5.454 8.906 -1.281 1.00 43.22 H new ATOM 0 HD23 LEU B 10 6.647 9.690 -0.219 1.00 43.22 H new ATOM 432 N PHE B 11 6.304 13.438 1.312 1.00 40.31 N ATOM 433 CA PHE B 11 5.935 14.161 2.524 1.00 11.11 C ATOM 434 C PHE B 11 6.414 15.608 2.461 1.00 24.41 C ATOM 435 O PHE B 11 6.195 16.387 3.390 1.00 61.42 O ATOM 436 CB PHE B 11 6.524 13.469 3.755 1.00 34.23 C ATOM 437 CG PHE B 11 5.521 12.658 4.524 1.00 65.12 C ATOM 438 CD1 PHE B 11 5.623 12.529 5.900 1.00 12.41 C ATOM 439 CD2 PHE B 11 4.476 12.024 3.872 1.00 35.22 C ATOM 440 CE1 PHE B 11 4.702 11.784 6.611 1.00 72.21 C ATOM 441 CE2 PHE B 11 3.552 11.277 4.578 1.00 61.44 C ATOM 442 CZ PHE B 11 3.666 11.156 5.949 1.00 50.12 C ATOM 0 H PHE B 11 7.159 12.888 1.393 1.00 40.31 H new ATOM 0 HA PHE B 11 4.848 14.160 2.601 1.00 11.11 H new ATOM 0 HB2 PHE B 11 7.341 12.819 3.441 1.00 34.23 H new ATOM 0 HB3 PHE B 11 6.953 14.223 4.415 1.00 34.23 H new ATOM 0 HD1 PHE B 11 6.432 13.017 6.423 1.00 12.41 H new ATOM 0 HD2 PHE B 11 4.382 12.114 2.800 1.00 35.22 H new ATOM 0 HE1 PHE B 11 4.792 11.693 7.683 1.00 72.21 H new ATOM 0 HE2 PHE B 11 2.741 10.788 4.058 1.00 61.44 H new ATOM 0 HZ PHE B 11 2.946 10.571 6.502 1.00 50.12 H new ATOM 452 N ARG B 12 7.069 15.962 1.361 1.00 1.31 N ATOM 453 CA ARG B 12 7.581 17.314 1.177 1.00 12.33 C ATOM 454 C ARG B 12 6.444 18.331 1.178 1.00 13.44 C ATOM 455 O ARG B 12 6.667 19.528 1.359 1.00 72.44 O ATOM 456 CB ARG B 12 8.366 17.412 -0.133 1.00 53.25 C ATOM 457 CG ARG B 12 7.529 17.118 -1.367 1.00 31.52 C ATOM 458 CD ARG B 12 8.306 16.295 -2.383 1.00 15.12 C ATOM 459 NE ARG B 12 9.026 17.137 -3.334 1.00 35.11 N ATOM 460 CZ ARG B 12 9.485 16.701 -4.502 1.00 0.10 C ATOM 461 NH1 ARG B 12 9.298 15.439 -4.862 1.00 63.31 N ATOM 462 NH2 ARG B 12 10.130 17.529 -5.314 1.00 51.11 N ATOM 0 H ARG B 12 7.258 15.330 0.583 1.00 1.31 H new ATOM 0 HA ARG B 12 8.248 17.539 2.010 1.00 12.33 H new ATOM 0 HB2 ARG B 12 8.788 18.413 -0.220 1.00 53.25 H new ATOM 0 HB3 ARG B 12 9.204 16.715 -0.098 1.00 53.25 H new ATOM 0 HG2 ARG B 12 6.626 16.581 -1.076 1.00 31.52 H new ATOM 0 HG3 ARG B 12 7.210 18.055 -1.823 1.00 31.52 H new ATOM 0 HD2 ARG B 12 9.014 15.650 -1.862 1.00 15.12 H new ATOM 0 HD3 ARG B 12 7.619 15.644 -2.923 1.00 15.12 H new ATOM 0 HE ARG B 12 9.185 18.114 -3.088 1.00 35.11 H new ATOM 0 HH11 ARG B 12 8.801 14.800 -4.242 1.00 63.31 H new ATOM 0 HH12 ARG B 12 9.651 15.107 -5.759 1.00 63.31 H new ATOM 0 HH21 ARG B 12 10.274 18.501 -5.042 1.00 51.11 H new ATOM 0 HH22 ARG B 12 10.482 17.193 -6.210 1.00 51.11 H new ATOM 476 N LYS B 13 5.224 17.846 0.974 1.00 11.54 N ATOM 477 CA LYS B 13 4.050 18.711 0.952 1.00 32.10 C ATOM 478 C LYS B 13 3.288 18.629 2.270 1.00 13.04 C ATOM 479 O LYS B 13 3.346 19.546 3.090 1.00 24.23 O ATOM 480 CB LYS B 13 3.128 18.323 -0.207 1.00 12.11 C ATOM 481 CG LYS B 13 3.203 19.275 -1.389 1.00 23.41 C ATOM 482 CD LYS B 13 1.947 20.123 -1.503 1.00 13.50 C ATOM 483 CE LYS B 13 2.085 21.179 -2.588 1.00 25.31 C ATOM 484 NZ LYS B 13 1.547 20.707 -3.894 1.00 72.55 N ATOM 0 H LYS B 13 5.022 16.858 0.821 1.00 11.54 H new ATOM 0 HA LYS B 13 4.389 19.738 0.812 1.00 32.10 H new ATOM 0 HB2 LYS B 13 3.384 17.318 -0.543 1.00 12.11 H new ATOM 0 HB3 LYS B 13 2.100 18.286 0.154 1.00 12.11 H new ATOM 0 HG2 LYS B 13 4.072 19.924 -1.280 1.00 23.41 H new ATOM 0 HG3 LYS B 13 3.343 18.705 -2.308 1.00 23.41 H new ATOM 0 HD2 LYS B 13 1.093 19.483 -1.724 1.00 13.50 H new ATOM 0 HD3 LYS B 13 1.745 20.606 -0.547 1.00 13.50 H new ATOM 0 HE2 LYS B 13 1.558 22.083 -2.284 1.00 25.31 H new ATOM 0 HE3 LYS B 13 3.135 21.446 -2.703 1.00 25.31 H new ATOM 0 HZ1 LYS B 13 1.660 21.456 -4.607 1.00 72.55 H new ATOM 0 HZ2 LYS B 13 2.067 19.859 -4.197 1.00 72.55 H new ATOM 0 HZ3 LYS B 13 0.538 20.476 -3.791 1.00 72.55 H new ATOM 498 N LEU B 14 2.577 17.524 2.470 1.00 52.22 N ATOM 499 CA LEU B 14 1.806 17.322 3.691 1.00 14.12 C ATOM 500 C LEU B 14 2.277 16.076 4.433 1.00 60.32 C ATOM 501 O LEU B 14 2.160 14.957 3.930 1.00 12.42 O ATOM 502 CB LEU B 14 0.316 17.200 3.362 1.00 51.34 C ATOM 503 CG LEU B 14 -0.349 18.452 2.790 1.00 62.44 C ATOM 504 CD1 LEU B 14 -1.594 18.081 1.999 1.00 62.31 C ATOM 505 CD2 LEU B 14 -0.694 19.429 3.905 1.00 63.30 C ATOM 0 H LEU B 14 2.519 16.755 1.802 1.00 52.22 H new ATOM 0 HA LEU B 14 1.961 18.187 4.336 1.00 14.12 H new ATOM 0 HB2 LEU B 14 0.187 16.386 2.648 1.00 51.34 H new ATOM 0 HB3 LEU B 14 -0.214 16.914 4.270 1.00 51.34 H new ATOM 0 HG LEU B 14 0.355 18.937 2.114 1.00 62.44 H new ATOM 0 HD11 LEU B 14 -2.054 18.985 1.599 1.00 62.31 H new ATOM 0 HD12 LEU B 14 -1.319 17.420 1.177 1.00 62.31 H new ATOM 0 HD13 LEU B 14 -2.302 17.572 2.653 1.00 62.31 H new ATOM 0 HD21 LEU B 14 -1.167 20.314 3.480 1.00 63.30 H new ATOM 0 HD22 LEU B 14 -1.379 18.953 4.606 1.00 63.30 H new ATOM 0 HD23 LEU B 14 0.217 19.720 4.429 1.00 63.30 H new ATOM 517 N THR B 15 2.810 16.274 5.635 1.00 35.20 N ATOM 518 CA THR B 15 3.299 15.167 6.447 1.00 71.31 C ATOM 519 C THR B 15 2.183 14.579 7.303 1.00 61.23 C ATOM 520 O THR B 15 1.816 15.144 8.335 1.00 50.15 O ATOM 521 CB THR B 15 4.455 15.611 7.364 1.00 0.12 C ATOM 522 OG1 THR B 15 4.190 16.916 7.890 1.00 43.52 O ATOM 523 CG2 THR B 15 5.773 15.623 6.605 1.00 64.34 C ATOM 0 H THR B 15 2.914 17.192 6.068 1.00 35.20 H new ATOM 0 HA THR B 15 3.664 14.406 5.758 1.00 71.31 H new ATOM 0 HB THR B 15 4.533 14.898 8.185 1.00 0.12 H new ATOM 0 HG1 THR B 15 3.284 16.941 8.262 1.00 43.52 H new ATOM 0 HG21 THR B 15 6.574 15.940 7.273 1.00 64.34 H new ATOM 0 HG22 THR B 15 5.987 14.622 6.231 1.00 64.34 H new ATOM 0 HG23 THR B 15 5.704 16.316 5.767 1.00 64.34 H new ATOM 531 N HIS B 16 1.647 13.443 6.871 1.00 53.20 N ATOM 532 CA HIS B 16 0.574 12.777 7.600 1.00 70.54 C ATOM 533 C HIS B 16 1.125 11.659 8.479 1.00 64.30 C ATOM 534 O HIS B 16 1.978 11.893 9.336 1.00 55.32 O ATOM 535 CB HIS B 16 -0.460 12.212 6.625 1.00 12.51 C ATOM 536 CG HIS B 16 -1.062 13.247 5.725 1.00 41.10 C ATOM 537 ND1 HIS B 16 -1.763 14.337 6.196 1.00 2.14 N ATOM 538 CD2 HIS B 16 -1.065 13.354 4.375 1.00 23.11 C ATOM 539 CE1 HIS B 16 -2.172 15.069 5.174 1.00 64.34 C ATOM 540 NE2 HIS B 16 -1.760 14.495 4.059 1.00 54.30 N ATOM 0 H HIS B 16 1.938 12.964 6.019 1.00 53.20 H new ATOM 0 HA HIS B 16 0.093 13.515 8.241 1.00 70.54 H new ATOM 0 HB2 HIS B 16 0.011 11.441 6.015 1.00 12.51 H new ATOM 0 HB3 HIS B 16 -1.255 11.728 7.192 1.00 12.51 H new ATOM 0 HD2 HIS B 16 -0.606 12.669 3.677 1.00 23.11 H new ATOM 0 HE1 HIS B 16 -2.746 15.982 5.240 1.00 64.34 H new ATOM 0 HE2 HIS B 16 -1.930 14.843 3.115 1.00 54.30 H new ATOM 548 N ARG B 17 0.633 10.444 8.261 1.00 33.12 N ATOM 549 CA ARG B 17 1.076 9.290 9.035 1.00 72.52 C ATOM 550 C ARG B 17 1.625 8.200 8.120 1.00 11.05 C ATOM 551 O ARG B 17 2.089 7.159 8.586 1.00 74.14 O ATOM 552 CB ARG B 17 -0.081 8.735 9.870 1.00 13.15 C ATOM 553 CG ARG B 17 -0.814 9.795 10.675 1.00 65.24 C ATOM 554 CD ARG B 17 -1.962 10.402 9.883 1.00 13.41 C ATOM 555 NE ARG B 17 -3.158 10.580 10.702 1.00 22.45 N ATOM 556 CZ ARG B 17 -4.004 9.598 10.991 1.00 70.41 C ATOM 557 NH1 ARG B 17 -3.787 8.375 10.529 1.00 51.12 N ATOM 558 NH2 ARG B 17 -5.071 9.840 11.743 1.00 73.41 N ATOM 0 H ARG B 17 -0.072 10.233 7.555 1.00 33.12 H new ATOM 0 HA ARG B 17 1.874 9.616 9.702 1.00 72.52 H new ATOM 0 HB2 ARG B 17 -0.790 8.239 9.208 1.00 13.15 H new ATOM 0 HB3 ARG B 17 0.305 7.976 10.551 1.00 13.15 H new ATOM 0 HG2 ARG B 17 -1.198 9.354 11.595 1.00 65.24 H new ATOM 0 HG3 ARG B 17 -0.116 10.580 10.966 1.00 65.24 H new ATOM 0 HD2 ARG B 17 -1.653 11.366 9.478 1.00 13.41 H new ATOM 0 HD3 ARG B 17 -2.196 9.760 9.034 1.00 13.41 H new ATOM 0 HE ARG B 17 -3.354 11.510 11.072 1.00 22.45 H new ATOM 0 HH11 ARG B 17 -2.969 8.186 9.950 1.00 51.12 H new ATOM 0 HH12 ARG B 17 -4.438 7.622 10.752 1.00 51.12 H new ATOM 0 HH21 ARG B 17 -5.241 10.781 12.099 1.00 73.41 H new ATOM 0 HH22 ARG B 17 -5.720 9.085 11.965 1.00 73.41 H new ATOM 572 N LEU B 18 1.571 8.447 6.815 1.00 24.12 N ATOM 573 CA LEU B 18 2.063 7.487 5.834 1.00 72.32 C ATOM 574 C LEU B 18 3.466 7.009 6.195 1.00 34.22 C ATOM 575 O LEU B 18 3.884 5.921 5.800 1.00 41.44 O ATOM 576 CB LEU B 18 2.067 8.111 4.438 1.00 60.54 C ATOM 577 CG LEU B 18 0.802 8.873 4.039 1.00 31.05 C ATOM 578 CD1 LEU B 18 0.898 9.349 2.598 1.00 23.11 C ATOM 579 CD2 LEU B 18 -0.428 7.999 4.233 1.00 3.40 C ATOM 0 H LEU B 18 1.191 9.304 6.413 1.00 24.12 H new ATOM 0 HA LEU B 18 1.394 6.626 5.838 1.00 72.32 H new ATOM 0 HB2 LEU B 18 2.915 8.793 4.369 1.00 60.54 H new ATOM 0 HB3 LEU B 18 2.235 7.319 3.708 1.00 60.54 H new ATOM 0 HG LEU B 18 0.708 9.747 4.683 1.00 31.05 H new ATOM 0 HD11 LEU B 18 -0.011 9.889 2.332 1.00 23.11 H new ATOM 0 HD12 LEU B 18 1.758 10.010 2.490 1.00 23.11 H new ATOM 0 HD13 LEU B 18 1.016 8.490 1.938 1.00 23.11 H new ATOM 0 HD21 LEU B 18 -1.319 8.556 3.945 1.00 3.40 H new ATOM 0 HD22 LEU B 18 -0.342 7.106 3.613 1.00 3.40 H new ATOM 0 HD23 LEU B 18 -0.506 7.707 5.280 1.00 3.40 H new ATOM 591 N PHE B 19 4.189 7.831 6.949 1.00 11.44 N ATOM 592 CA PHE B 19 5.545 7.493 7.365 1.00 74.13 C ATOM 593 C PHE B 19 5.605 6.074 7.924 1.00 51.34 C ATOM 594 O PHE B 19 6.301 5.213 7.386 1.00 10.43 O ATOM 595 CB PHE B 19 6.042 8.489 8.415 1.00 65.41 C ATOM 596 CG PHE B 19 7.272 8.027 9.144 1.00 31.01 C ATOM 597 CD1 PHE B 19 8.312 7.419 8.458 1.00 15.02 C ATOM 598 CD2 PHE B 19 7.389 8.201 10.514 1.00 62.24 C ATOM 599 CE1 PHE B 19 9.445 6.994 9.125 1.00 51.10 C ATOM 600 CE2 PHE B 19 8.520 7.778 11.185 1.00 43.03 C ATOM 601 CZ PHE B 19 9.549 7.173 10.491 1.00 42.35 C ATOM 0 H PHE B 19 3.858 8.736 7.284 1.00 11.44 H new ATOM 0 HA PHE B 19 6.191 7.547 6.489 1.00 74.13 H new ATOM 0 HB2 PHE B 19 6.253 9.442 7.929 1.00 65.41 H new ATOM 0 HB3 PHE B 19 5.247 8.669 9.138 1.00 65.41 H new ATOM 0 HD1 PHE B 19 8.236 7.276 7.390 1.00 15.02 H new ATOM 0 HD2 PHE B 19 6.587 8.672 11.063 1.00 62.24 H new ATOM 0 HE1 PHE B 19 10.249 6.522 8.579 1.00 51.10 H new ATOM 0 HE2 PHE B 19 8.599 7.921 12.253 1.00 43.03 H new ATOM 0 HZ PHE B 19 10.433 6.840 11.015 1.00 42.35 H new ATOM 611 N ARG B 20 4.871 5.839 9.006 1.00 54.34 N ATOM 612 CA ARG B 20 4.841 4.527 9.639 1.00 72.41 C ATOM 613 C ARG B 20 3.493 3.847 9.418 1.00 44.41 C ATOM 614 O ARG B 20 3.410 2.621 9.344 1.00 12.14 O ATOM 615 CB ARG B 20 5.121 4.653 11.138 1.00 55.44 C ATOM 616 CG ARG B 20 4.284 5.718 11.827 1.00 51.22 C ATOM 617 CD ARG B 20 3.536 5.151 13.023 1.00 41.24 C ATOM 618 NE ARG B 20 2.721 3.994 12.662 1.00 63.53 N ATOM 619 CZ ARG B 20 2.262 3.114 13.545 1.00 71.21 C ATOM 620 NH1 ARG B 20 2.536 3.259 14.834 1.00 73.22 N ATOM 621 NH2 ARG B 20 1.528 2.087 13.138 1.00 23.14 N ATOM 0 H ARG B 20 4.289 6.541 9.463 1.00 54.34 H new ATOM 0 HA ARG B 20 5.617 3.914 9.182 1.00 72.41 H new ATOM 0 HB2 ARG B 20 4.935 3.691 11.616 1.00 55.44 H new ATOM 0 HB3 ARG B 20 6.177 4.882 11.284 1.00 55.44 H new ATOM 0 HG2 ARG B 20 4.929 6.534 12.153 1.00 51.22 H new ATOM 0 HG3 ARG B 20 3.572 6.138 11.117 1.00 51.22 H new ATOM 0 HD2 ARG B 20 4.251 4.864 13.794 1.00 41.24 H new ATOM 0 HD3 ARG B 20 2.898 5.924 13.451 1.00 41.24 H new ATOM 0 HE ARG B 20 2.492 3.854 11.678 1.00 63.53 H new ATOM 0 HH11 ARG B 20 3.100 4.048 15.150 1.00 73.22 H new ATOM 0 HH12 ARG B 20 2.182 2.582 15.510 1.00 73.22 H new ATOM 0 HH21 ARG B 20 1.316 1.973 12.147 1.00 23.14 H new ATOM 0 HH22 ARG B 20 1.176 1.411 13.816 1.00 23.14 H new ATOM 635 N ARG B 21 2.440 4.651 9.316 1.00 12.23 N ATOM 636 CA ARG B 21 1.096 4.128 9.106 1.00 40.31 C ATOM 637 C ARG B 21 0.985 3.448 7.744 1.00 42.14 C ATOM 638 O ARG B 21 0.053 2.683 7.497 1.00 3.44 O ATOM 639 CB ARG B 21 0.065 5.252 9.213 1.00 74.10 C ATOM 640 CG ARG B 21 -1.299 4.785 9.695 1.00 23.32 C ATOM 641 CD ARG B 21 -1.666 5.418 11.027 1.00 63.22 C ATOM 642 NE ARG B 21 -2.425 4.504 11.877 1.00 41.25 N ATOM 643 CZ ARG B 21 -2.813 4.801 13.113 1.00 73.42 C ATOM 644 NH1 ARG B 21 -2.515 5.980 13.640 1.00 54.24 N ATOM 645 NH2 ARG B 21 -3.500 3.916 13.824 1.00 0.24 N ATOM 0 H ARG B 21 2.492 5.668 9.375 1.00 12.23 H new ATOM 0 HA ARG B 21 0.896 3.388 9.880 1.00 40.31 H new ATOM 0 HB2 ARG B 21 0.441 6.014 9.896 1.00 74.10 H new ATOM 0 HB3 ARG B 21 -0.046 5.725 8.237 1.00 74.10 H new ATOM 0 HG2 ARG B 21 -2.055 5.037 8.951 1.00 23.32 H new ATOM 0 HG3 ARG B 21 -1.299 3.700 9.795 1.00 23.32 H new ATOM 0 HD2 ARG B 21 -0.757 5.725 11.545 1.00 63.22 H new ATOM 0 HD3 ARG B 21 -2.252 6.320 10.850 1.00 63.22 H new ATOM 0 HE ARG B 21 -2.671 3.588 11.501 1.00 41.25 H new ATOM 0 HH11 ARG B 21 -1.986 6.663 13.097 1.00 54.24 H new ATOM 0 HH12 ARG B 21 -2.814 6.205 14.589 1.00 54.24 H new ATOM 0 HH21 ARG B 21 -3.731 3.007 13.422 1.00 0.24 H new ATOM 0 HH22 ARG B 21 -3.798 4.144 14.773 1.00 0.24 H new ATOM 659 N ASN B 22 1.939 3.733 6.866 1.00 22.41 N ATOM 660 CA ASN B 22 1.948 3.151 5.529 1.00 23.41 C ATOM 661 C ASN B 22 3.260 2.420 5.262 1.00 13.42 C ATOM 662 O ASN B 22 3.269 1.226 4.962 1.00 71.43 O ATOM 663 CB ASN B 22 1.733 4.238 4.475 1.00 22.13 C ATOM 664 CG ASN B 22 1.206 3.679 3.167 1.00 1.03 C ATOM 665 OD1 ASN B 22 0.006 3.728 2.898 1.00 44.21 O ATOM 666 ND2 ASN B 22 2.104 3.146 2.347 1.00 72.24 N ATOM 0 H ASN B 22 2.717 4.364 7.056 1.00 22.41 H new ATOM 0 HA ASN B 22 1.133 2.430 5.469 1.00 23.41 H new ATOM 0 HB2 ASN B 22 1.032 4.979 4.859 1.00 22.13 H new ATOM 0 HB3 ASN B 22 2.675 4.755 4.293 1.00 22.13 H new ATOM 0 HD21 ASN B 22 1.809 2.755 1.452 1.00 72.24 H new ATOM 0 HD22 ASN B 22 3.089 3.127 2.612 1.00 72.24 H new ATOM 673 N PHE B 23 4.368 3.145 5.374 1.00 73.12 N ATOM 674 CA PHE B 23 5.687 2.567 5.146 1.00 73.21 C ATOM 675 C PHE B 23 6.270 2.010 6.441 1.00 1.43 C ATOM 676 O PHE B 23 7.456 1.695 6.515 1.00 25.35 O ATOM 677 CB PHE B 23 6.632 3.617 4.558 1.00 71.53 C ATOM 678 CG PHE B 23 6.302 3.997 3.143 1.00 4.15 C ATOM 679 CD1 PHE B 23 6.673 3.179 2.088 1.00 32.42 C ATOM 680 CD2 PHE B 23 5.621 5.172 2.868 1.00 11.01 C ATOM 681 CE1 PHE B 23 6.370 3.526 0.785 1.00 45.14 C ATOM 682 CE2 PHE B 23 5.315 5.523 1.567 1.00 72.35 C ATOM 683 CZ PHE B 23 5.691 4.699 0.524 1.00 14.53 C ATOM 0 H PHE B 23 4.379 4.134 5.621 1.00 73.12 H new ATOM 0 HA PHE B 23 5.578 1.747 4.436 1.00 73.21 H new ATOM 0 HB2 PHE B 23 6.602 4.510 5.182 1.00 71.53 H new ATOM 0 HB3 PHE B 23 7.653 3.236 4.595 1.00 71.53 H new ATOM 0 HD1 PHE B 23 7.205 2.260 2.286 1.00 32.42 H new ATOM 0 HD2 PHE B 23 5.326 5.821 3.680 1.00 11.01 H new ATOM 0 HE1 PHE B 23 6.664 2.880 -0.029 1.00 45.14 H new ATOM 0 HE2 PHE B 23 4.782 6.441 1.366 1.00 72.35 H new ATOM 0 HZ PHE B 23 5.454 4.972 -0.494 1.00 14.53 H new ATOM 693 N GLY B 24 5.425 1.892 7.461 1.00 71.12 N ATOM 694 CA GLY B 24 5.873 1.374 8.739 1.00 2.42 C ATOM 695 C GLY B 24 5.377 -0.035 9.001 1.00 0.52 C ATOM 696 O GLY B 24 5.747 -0.657 9.997 1.00 62.30 O ATOM 0 H GLY B 24 4.438 2.146 7.424 1.00 71.12 H new ATOM 0 HA2 GLY B 24 6.963 1.384 8.769 1.00 2.42 H new ATOM 0 HA3 GLY B 24 5.526 2.032 9.536 1.00 2.42 H new ATOM 700 N TYR B 25 4.537 -0.540 8.104 1.00 62.22 N ATOM 701 CA TYR B 25 3.987 -1.884 8.243 1.00 34.34 C ATOM 702 C TYR B 25 4.817 -2.896 7.462 1.00 53.13 C ATOM 703 O TYR B 25 4.553 -4.098 7.502 1.00 62.24 O ATOM 704 CB TYR B 25 2.536 -1.915 7.761 1.00 4.13 C ATOM 705 CG TYR B 25 1.546 -2.284 8.843 1.00 41.54 C ATOM 706 CD1 TYR B 25 0.948 -1.305 9.627 1.00 52.05 C ATOM 707 CD2 TYR B 25 1.210 -3.611 9.082 1.00 33.10 C ATOM 708 CE1 TYR B 25 0.044 -1.637 10.618 1.00 64.11 C ATOM 709 CE2 TYR B 25 0.306 -3.951 10.069 1.00 51.24 C ATOM 710 CZ TYR B 25 -0.275 -2.961 10.835 1.00 50.13 C ATOM 711 OH TYR B 25 -1.175 -3.296 11.820 1.00 10.30 O ATOM 0 H TYR B 25 4.222 -0.039 7.273 1.00 62.22 H new ATOM 0 HA TYR B 25 4.018 -2.155 9.298 1.00 34.34 H new ATOM 0 HB2 TYR B 25 2.274 -0.936 7.359 1.00 4.13 H new ATOM 0 HB3 TYR B 25 2.449 -2.629 6.942 1.00 4.13 H new ATOM 0 HD1 TYR B 25 1.194 -0.267 9.459 1.00 52.05 H new ATOM 0 HD2 TYR B 25 1.663 -4.389 8.486 1.00 33.10 H new ATOM 0 HE1 TYR B 25 -0.410 -0.864 11.219 1.00 64.11 H new ATOM 0 HE2 TYR B 25 0.055 -4.987 10.241 1.00 51.24 H new ATOM 0 HH TYR B 25 -1.289 -4.269 11.841 1.00 10.30 H new ATOM 721 N THR B 26 5.825 -2.402 6.748 1.00 75.22 N ATOM 722 CA THR B 26 6.695 -3.262 5.956 1.00 54.11 C ATOM 723 C THR B 26 7.947 -3.644 6.735 1.00 53.22 C ATOM 724 O THR B 26 8.281 -4.824 6.855 1.00 2.30 O ATOM 725 CB THR B 26 7.111 -2.579 4.639 1.00 53.50 C ATOM 726 OG1 THR B 26 6.181 -2.908 3.601 1.00 21.50 O ATOM 727 CG2 THR B 26 8.511 -3.006 4.227 1.00 12.53 C ATOM 0 H THR B 26 6.058 -1.410 6.703 1.00 75.22 H new ATOM 0 HA THR B 26 6.126 -4.162 5.726 1.00 54.11 H new ATOM 0 HB THR B 26 7.110 -1.501 4.798 1.00 53.50 H new ATOM 0 HG1 THR B 26 6.452 -2.469 2.768 1.00 21.50 H new ATOM 0 HG21 THR B 26 8.783 -2.511 3.295 1.00 12.53 H new ATOM 0 HG22 THR B 26 9.220 -2.727 5.006 1.00 12.53 H new ATOM 0 HG23 THR B 26 8.535 -4.086 4.085 1.00 12.53 H new ATOM 735 N LEU B 27 8.639 -2.641 7.264 1.00 40.11 N ATOM 736 CA LEU B 27 9.857 -2.872 8.033 1.00 31.24 C ATOM 737 C LEU B 27 9.540 -3.546 9.365 1.00 71.11 C ATOM 738 O LEU B 27 10.439 -3.854 10.145 1.00 12.34 O ATOM 739 CB LEU B 27 10.587 -1.551 8.279 1.00 53.42 C ATOM 740 CG LEU B 27 10.013 -0.662 9.382 1.00 71.11 C ATOM 741 CD1 LEU B 27 8.500 -0.568 9.259 1.00 23.20 C ATOM 742 CD2 LEU B 27 10.406 -1.191 10.754 1.00 15.32 C ATOM 0 H LEU B 27 8.377 -1.659 7.174 1.00 40.11 H new ATOM 0 HA LEU B 27 10.502 -3.534 7.455 1.00 31.24 H new ATOM 0 HB2 LEU B 27 11.626 -1.773 8.523 1.00 53.42 H new ATOM 0 HB3 LEU B 27 10.592 -0.983 7.349 1.00 53.42 H new ATOM 0 HG LEU B 27 10.430 0.339 9.268 1.00 71.11 H new ATOM 0 HD11 LEU B 27 8.109 0.069 10.053 1.00 23.20 H new ATOM 0 HD12 LEU B 27 8.239 -0.142 8.290 1.00 23.20 H new ATOM 0 HD13 LEU B 27 8.065 -1.564 9.346 1.00 23.20 H new ATOM 0 HD21 LEU B 27 9.988 -0.545 11.526 1.00 15.32 H new ATOM 0 HD22 LEU B 27 10.019 -2.202 10.878 1.00 15.32 H new ATOM 0 HD23 LEU B 27 11.492 -1.205 10.841 1.00 15.32 H new ATOM 754 N ARG B 28 8.254 -3.773 9.616 1.00 42.12 N ATOM 755 CA ARG B 28 7.819 -4.411 10.852 1.00 5.14 C ATOM 756 C ARG B 28 7.766 -5.928 10.691 1.00 54.30 C ATOM 757 O ARG B 28 6.798 -6.473 10.161 1.00 33.45 O ATOM 758 CB ARG B 28 6.443 -3.884 11.267 1.00 53.45 C ATOM 759 CG ARG B 28 6.446 -3.160 12.603 1.00 15.04 C ATOM 760 CD ARG B 28 5.034 -2.965 13.133 1.00 65.53 C ATOM 761 NE ARG B 28 4.806 -1.597 13.592 1.00 32.02 N ATOM 762 CZ ARG B 28 5.321 -1.102 14.711 1.00 33.20 C ATOM 763 NH1 ARG B 28 6.090 -1.859 15.483 1.00 23.43 N ATOM 764 NH2 ARG B 28 5.069 0.153 15.061 1.00 12.44 N ATOM 0 H ARG B 28 7.496 -3.525 8.980 1.00 42.12 H new ATOM 0 HA ARG B 28 8.543 -4.170 11.630 1.00 5.14 H new ATOM 0 HB2 ARG B 28 6.076 -3.206 10.497 1.00 53.45 H new ATOM 0 HB3 ARG B 28 5.744 -4.719 11.317 1.00 53.45 H new ATOM 0 HG2 ARG B 28 7.032 -3.729 13.325 1.00 15.04 H new ATOM 0 HG3 ARG B 28 6.931 -2.190 12.492 1.00 15.04 H new ATOM 0 HD2 ARG B 28 4.316 -3.209 12.350 1.00 65.53 H new ATOM 0 HD3 ARG B 28 4.857 -3.658 13.956 1.00 65.53 H new ATOM 0 HE ARG B 28 4.219 -0.989 13.021 1.00 32.02 H new ATOM 0 HH11 ARG B 28 6.287 -2.824 15.217 1.00 23.43 H new ATOM 0 HH12 ARG B 28 6.484 -1.476 16.342 1.00 23.43 H new ATOM 0 HH21 ARG B 28 4.479 0.739 14.470 1.00 12.44 H new ATOM 0 HH22 ARG B 28 5.465 0.532 15.921 1.00 12.44 H new