USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 372 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 79 GLN : amide:sc= 0.791 K(o=1.2,f=-1.4!) USER MOD Set 1.2: A 83 GLN : amide:sc= 0.425 K(o=1.2,f=-2) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 K(o=0,f=-2.1) USER MOD Single : A 58 ASN : amide:sc= -1.29 X(o=-1.3,f=-1.7) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0299 USER MOD Single : A 64 LYS NZ :NH3+ -167:sc= -0.0089 (180deg=-0.183) USER MOD Single : A 68 ASN : amide:sc= 0.766 K(o=0.77,f=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.317 X(o=-0.32,f=-0.19) USER MOD Single : A 74 THR OG1 : rot -83:sc= 0.761 USER MOD Single : A 77 GLN : amide:sc= 0.485 K(o=0.48,f=-3.7!) USER MOD Single : A 78 CYS SG : rot 90:sc= 0.549 USER MOD Single : A 80 HIS : no HD1:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 84 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.131) USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 43 13.019 -9.846 -13.366 1.00 0.00 N ATOM 90 CA TRP A 43 14.111 -9.401 -14.237 1.00 0.00 C ATOM 91 C TRP A 43 13.700 -9.514 -15.711 1.00 0.00 C ATOM 92 O TRP A 43 12.604 -9.983 -16.023 1.00 0.00 O ATOM 93 CB TRP A 43 15.393 -10.201 -13.942 1.00 0.00 C ATOM 94 CG TRP A 43 16.213 -9.670 -12.811 1.00 0.00 C ATOM 95 CD1 TRP A 43 15.830 -9.595 -11.527 1.00 0.00 C ATOM 96 CD2 TRP A 43 17.564 -9.132 -12.842 1.00 0.00 C ATOM 97 NE1 TRP A 43 16.821 -9.050 -10.748 1.00 0.00 N ATOM 98 CE2 TRP A 43 17.930 -8.740 -11.517 1.00 0.00 C ATOM 99 CE3 TRP A 43 18.524 -8.933 -13.855 1.00 0.00 C ATOM 100 CZ2 TRP A 43 19.175 -8.177 -11.220 1.00 0.00 C ATOM 101 CZ3 TRP A 43 19.774 -8.356 -13.566 1.00 0.00 C ATOM 102 CH2 TRP A 43 20.100 -7.979 -12.250 1.00 0.00 C ATOM 0 HA TRP A 43 14.322 -8.351 -14.032 1.00 0.00 H new ATOM 0 HB2 TRP A 43 15.119 -11.233 -13.721 1.00 0.00 H new ATOM 0 HB3 TRP A 43 16.008 -10.220 -14.842 1.00 0.00 H new ATOM 0 HD1 TRP A 43 14.869 -9.920 -11.155 1.00 0.00 H new ATOM 0 HE1 TRP A 43 16.750 -8.895 -9.742 1.00 0.00 H new ATOM 0 HE3 TRP A 43 18.296 -9.228 -14.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 19.420 -7.898 -10.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 20.489 -8.201 -14.360 1.00 0.00 H new ATOM 0 HH2 TRP A 43 21.062 -7.538 -12.036 1.00 0.00 H new ATOM 113 N THR A 44 14.586 -9.066 -16.616 1.00 0.00 N ATOM 114 CA THR A 44 14.323 -9.087 -18.051 1.00 0.00 C ATOM 115 C THR A 44 15.543 -9.626 -18.794 1.00 0.00 C ATOM 116 O THR A 44 16.648 -9.638 -18.253 1.00 0.00 O ATOM 117 CB THR A 44 13.989 -7.668 -18.533 1.00 0.00 C ATOM 118 OG1 THR A 44 15.057 -6.798 -18.224 1.00 0.00 O ATOM 119 CG2 THR A 44 12.711 -7.169 -17.854 1.00 0.00 C ATOM 0 H THR A 44 15.498 -8.682 -16.368 1.00 0.00 H new ATOM 0 HA THR A 44 13.474 -9.740 -18.255 1.00 0.00 H new ATOM 0 HB THR A 44 13.835 -7.688 -19.612 1.00 0.00 H new ATOM 0 HG1 THR A 44 14.842 -5.893 -18.534 1.00 0.00 H new ATOM 0 HG21 THR A 44 12.483 -6.162 -18.203 1.00 0.00 H new ATOM 0 HG22 THR A 44 11.884 -7.834 -18.101 1.00 0.00 H new ATOM 0 HG23 THR A 44 12.855 -7.155 -16.774 1.00 0.00 H new ATOM 127 N ARG A 45 15.331 -10.068 -20.041 1.00 0.00 N ATOM 128 CA ARG A 45 16.394 -10.621 -20.872 1.00 0.00 C ATOM 129 C ARG A 45 17.558 -9.632 -20.972 1.00 0.00 C ATOM 130 O ARG A 45 18.714 -10.025 -20.832 1.00 0.00 O ATOM 131 CB ARG A 45 15.820 -10.941 -22.265 1.00 0.00 C ATOM 132 CG ARG A 45 16.597 -12.093 -22.925 1.00 0.00 C ATOM 133 CD ARG A 45 17.788 -11.554 -23.726 1.00 0.00 C ATOM 134 NE ARG A 45 18.368 -12.616 -24.561 1.00 0.00 N ATOM 135 CZ ARG A 45 19.306 -12.391 -25.500 1.00 0.00 C ATOM 136 NH1 ARG A 45 19.819 -11.168 -25.665 1.00 0.00 N ATOM 137 NH2 ARG A 45 19.730 -13.400 -26.272 1.00 0.00 N ATOM 0 H ARG A 45 14.418 -10.050 -20.496 1.00 0.00 H new ATOM 0 HA ARG A 45 16.777 -11.538 -20.424 1.00 0.00 H new ATOM 0 HB2 ARG A 45 14.767 -11.210 -22.176 1.00 0.00 H new ATOM 0 HB3 ARG A 45 15.870 -10.054 -22.896 1.00 0.00 H new ATOM 0 HG2 ARG A 45 16.950 -12.785 -22.161 1.00 0.00 H new ATOM 0 HG3 ARG A 45 15.934 -12.655 -23.583 1.00 0.00 H new ATOM 0 HD2 ARG A 45 17.466 -10.724 -24.355 1.00 0.00 H new ATOM 0 HD3 ARG A 45 18.545 -11.164 -23.046 1.00 0.00 H new ATOM 0 HE ARG A 45 18.043 -13.573 -24.422 1.00 0.00 H new ATOM 0 HH11 ARG A 45 19.500 -10.398 -25.077 1.00 0.00 H new ATOM 0 HH12 ARG A 45 20.529 -11.005 -26.379 1.00 0.00 H new ATOM 0 HH21 ARG A 45 19.342 -14.335 -26.147 1.00 0.00 H new ATOM 0 HH22 ARG A 45 20.441 -13.233 -26.985 1.00 0.00 H new ATOM 151 N GLU A 46 17.248 -8.349 -21.213 1.00 0.00 N ATOM 152 CA GLU A 46 18.269 -7.320 -21.335 1.00 0.00 C ATOM 153 C GLU A 46 19.092 -7.243 -20.051 1.00 0.00 C ATOM 154 O GLU A 46 20.311 -7.363 -20.088 1.00 0.00 O ATOM 155 CB GLU A 46 17.610 -5.970 -21.644 1.00 0.00 C ATOM 156 CG GLU A 46 18.689 -4.882 -21.733 1.00 0.00 C ATOM 157 CD GLU A 46 18.137 -3.587 -22.321 1.00 0.00 C ATOM 158 OE1 GLU A 46 16.894 -3.463 -22.369 1.00 0.00 O ATOM 159 OE2 GLU A 46 18.976 -2.743 -22.712 1.00 0.00 O ATOM 0 H GLU A 46 16.293 -8.008 -21.326 1.00 0.00 H new ATOM 0 HA GLU A 46 18.941 -7.573 -22.155 1.00 0.00 H new ATOM 0 HB2 GLU A 46 17.059 -6.029 -22.583 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.889 -5.719 -20.866 1.00 0.00 H new ATOM 0 HG2 GLU A 46 19.093 -4.688 -20.739 1.00 0.00 H new ATOM 0 HG3 GLU A 46 19.515 -5.238 -22.349 1.00 0.00 H new ATOM 166 N GLU A 47 18.428 -7.040 -18.913 1.00 0.00 N ATOM 167 CA GLU A 47 19.117 -6.929 -17.637 1.00 0.00 C ATOM 168 C GLU A 47 19.975 -8.178 -17.386 1.00 0.00 C ATOM 169 O GLU A 47 21.085 -8.073 -16.868 1.00 0.00 O ATOM 170 CB GLU A 47 18.083 -6.740 -16.523 1.00 0.00 C ATOM 171 CG GLU A 47 18.707 -5.983 -15.348 1.00 0.00 C ATOM 172 CD GLU A 47 18.456 -4.487 -15.472 1.00 0.00 C ATOM 173 OE1 GLU A 47 17.344 -4.068 -15.070 1.00 0.00 O ATOM 174 OE2 GLU A 47 19.371 -3.793 -15.959 1.00 0.00 O ATOM 0 H GLU A 47 17.414 -6.950 -18.854 1.00 0.00 H new ATOM 0 HA GLU A 47 19.782 -6.066 -17.652 1.00 0.00 H new ATOM 0 HB2 GLU A 47 17.223 -6.190 -16.904 1.00 0.00 H new ATOM 0 HB3 GLU A 47 17.717 -7.710 -16.187 1.00 0.00 H new ATOM 0 HG2 GLU A 47 18.289 -6.350 -14.411 1.00 0.00 H new ATOM 0 HG3 GLU A 47 19.780 -6.175 -15.315 1.00 0.00 H new ATOM 181 N ASP A 48 19.456 -9.359 -17.755 1.00 0.00 N ATOM 182 CA ASP A 48 20.163 -10.617 -17.550 1.00 0.00 C ATOM 183 C ASP A 48 21.465 -10.650 -18.349 1.00 0.00 C ATOM 184 O ASP A 48 22.525 -10.881 -17.775 1.00 0.00 O ATOM 185 CB ASP A 48 19.261 -11.793 -17.948 1.00 0.00 C ATOM 186 CG ASP A 48 18.156 -12.026 -16.923 1.00 0.00 C ATOM 187 OD1 ASP A 48 18.407 -11.742 -15.733 1.00 0.00 O ATOM 188 OD2 ASP A 48 17.077 -12.494 -17.343 1.00 0.00 O ATOM 0 H ASP A 48 18.543 -9.461 -18.199 1.00 0.00 H new ATOM 0 HA ASP A 48 20.416 -10.703 -16.493 1.00 0.00 H new ATOM 0 HB2 ASP A 48 18.817 -11.597 -18.924 1.00 0.00 H new ATOM 0 HB3 ASP A 48 19.863 -12.696 -18.047 1.00 0.00 H new ATOM 193 N GLU A 49 21.400 -10.433 -19.673 1.00 0.00 N ATOM 194 CA GLU A 49 22.600 -10.484 -20.505 1.00 0.00 C ATOM 195 C GLU A 49 23.575 -9.370 -20.102 1.00 0.00 C ATOM 196 O GLU A 49 24.789 -9.566 -20.163 1.00 0.00 O ATOM 197 CB GLU A 49 22.236 -10.420 -22.000 1.00 0.00 C ATOM 198 CG GLU A 49 21.588 -9.083 -22.355 1.00 0.00 C ATOM 199 CD GLU A 49 21.128 -9.076 -23.805 1.00 0.00 C ATOM 200 OE1 GLU A 49 22.015 -9.094 -24.685 1.00 0.00 O ATOM 201 OE2 GLU A 49 19.894 -9.059 -24.011 1.00 0.00 O ATOM 0 H GLU A 49 20.539 -10.224 -20.179 1.00 0.00 H new ATOM 0 HA GLU A 49 23.102 -11.438 -20.340 1.00 0.00 H new ATOM 0 HB2 GLU A 49 23.134 -10.563 -22.602 1.00 0.00 H new ATOM 0 HB3 GLU A 49 21.554 -11.234 -22.246 1.00 0.00 H new ATOM 0 HG2 GLU A 49 20.738 -8.899 -21.698 1.00 0.00 H new ATOM 0 HG3 GLU A 49 22.299 -8.274 -22.190 1.00 0.00 H new ATOM 208 N LYS A 50 23.052 -8.207 -19.675 1.00 0.00 N ATOM 209 CA LYS A 50 23.901 -7.109 -19.225 1.00 0.00 C ATOM 210 C LYS A 50 24.693 -7.569 -18.002 1.00 0.00 C ATOM 211 O LYS A 50 25.915 -7.422 -17.956 1.00 0.00 O ATOM 212 CB LYS A 50 23.047 -5.882 -18.871 1.00 0.00 C ATOM 213 CG LYS A 50 22.298 -5.363 -20.107 1.00 0.00 C ATOM 214 CD LYS A 50 22.919 -4.055 -20.602 1.00 0.00 C ATOM 215 CE LYS A 50 21.999 -3.439 -21.661 1.00 0.00 C ATOM 216 NZ LYS A 50 22.512 -2.143 -22.134 1.00 0.00 N ATOM 0 H LYS A 50 22.052 -8.012 -19.635 1.00 0.00 H new ATOM 0 HA LYS A 50 24.586 -6.827 -20.024 1.00 0.00 H new ATOM 0 HB2 LYS A 50 22.332 -6.144 -18.091 1.00 0.00 H new ATOM 0 HB3 LYS A 50 23.684 -5.094 -18.469 1.00 0.00 H new ATOM 0 HG2 LYS A 50 22.331 -6.111 -20.900 1.00 0.00 H new ATOM 0 HG3 LYS A 50 21.248 -5.204 -19.862 1.00 0.00 H new ATOM 0 HD2 LYS A 50 23.053 -3.363 -19.771 1.00 0.00 H new ATOM 0 HD3 LYS A 50 23.907 -4.242 -21.023 1.00 0.00 H new ATOM 0 HE2 LYS A 50 21.904 -4.123 -22.504 1.00 0.00 H new ATOM 0 HE3 LYS A 50 21.001 -3.306 -21.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 21.865 -1.754 -22.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 22.579 -1.483 -21.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 23.454 -2.275 -22.554 1.00 0.00 H new ATOM 230 N LEU A 51 23.984 -8.131 -17.009 1.00 0.00 N ATOM 231 CA LEU A 51 24.606 -8.614 -15.789 1.00 0.00 C ATOM 232 C LEU A 51 25.619 -9.704 -16.122 1.00 0.00 C ATOM 233 O LEU A 51 26.726 -9.683 -15.613 1.00 0.00 O ATOM 234 CB LEU A 51 23.518 -9.143 -14.839 1.00 0.00 C ATOM 235 CG LEU A 51 24.147 -9.727 -13.560 1.00 0.00 C ATOM 236 CD1 LEU A 51 24.821 -8.617 -12.747 1.00 0.00 C ATOM 237 CD2 LEU A 51 23.055 -10.379 -12.710 1.00 0.00 C ATOM 0 H LEU A 51 22.972 -8.258 -17.039 1.00 0.00 H new ATOM 0 HA LEU A 51 25.135 -7.799 -15.294 1.00 0.00 H new ATOM 0 HB2 LEU A 51 22.833 -8.336 -14.577 1.00 0.00 H new ATOM 0 HB3 LEU A 51 22.930 -9.910 -15.343 1.00 0.00 H new ATOM 0 HG LEU A 51 24.894 -10.469 -13.840 1.00 0.00 H new ATOM 0 HD11 LEU A 51 25.262 -9.043 -11.846 1.00 0.00 H new ATOM 0 HD12 LEU A 51 25.602 -8.150 -13.347 1.00 0.00 H new ATOM 0 HD13 LEU A 51 24.079 -7.868 -12.469 1.00 0.00 H new ATOM 0 HD21 LEU A 51 23.498 -10.793 -11.804 1.00 0.00 H new ATOM 0 HD22 LEU A 51 22.309 -9.632 -12.440 1.00 0.00 H new ATOM 0 HD23 LEU A 51 22.579 -11.178 -13.279 1.00 0.00 H new ATOM 249 N LYS A 52 25.232 -10.653 -16.979 1.00 0.00 N ATOM 250 CA LYS A 52 26.103 -11.752 -17.365 1.00 0.00 C ATOM 251 C LYS A 52 27.422 -11.215 -17.920 1.00 0.00 C ATOM 252 O LYS A 52 28.492 -11.593 -17.450 1.00 0.00 O ATOM 253 CB LYS A 52 25.385 -12.621 -18.405 1.00 0.00 C ATOM 254 CG LYS A 52 26.269 -13.816 -18.778 1.00 0.00 C ATOM 255 CD LYS A 52 25.494 -14.805 -19.657 1.00 0.00 C ATOM 256 CE LYS A 52 24.443 -15.552 -18.826 1.00 0.00 C ATOM 257 NZ LYS A 52 23.833 -16.643 -19.607 1.00 0.00 N ATOM 0 H LYS A 52 24.312 -10.676 -17.419 1.00 0.00 H new ATOM 0 HA LYS A 52 26.333 -12.361 -16.491 1.00 0.00 H new ATOM 0 HB2 LYS A 52 24.433 -12.971 -18.006 1.00 0.00 H new ATOM 0 HB3 LYS A 52 25.160 -12.031 -19.294 1.00 0.00 H new ATOM 0 HG2 LYS A 52 27.156 -13.468 -19.307 1.00 0.00 H new ATOM 0 HG3 LYS A 52 26.613 -14.317 -17.873 1.00 0.00 H new ATOM 0 HD2 LYS A 52 25.008 -14.271 -20.474 1.00 0.00 H new ATOM 0 HD3 LYS A 52 26.184 -15.518 -20.108 1.00 0.00 H new ATOM 0 HE2 LYS A 52 24.906 -15.958 -17.927 1.00 0.00 H new ATOM 0 HE3 LYS A 52 23.670 -14.856 -18.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 23.125 -17.134 -19.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 23.372 -16.249 -20.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 24.570 -17.317 -19.897 1.00 0.00 H new ATOM 271 N LYS A 53 27.339 -10.333 -18.921 1.00 0.00 N ATOM 272 CA LYS A 53 28.519 -9.757 -19.545 1.00 0.00 C ATOM 273 C LYS A 53 29.415 -9.102 -18.489 1.00 0.00 C ATOM 274 O LYS A 53 30.627 -9.325 -18.475 1.00 0.00 O ATOM 275 CB LYS A 53 28.072 -8.736 -20.598 1.00 0.00 C ATOM 276 CG LYS A 53 29.294 -8.130 -21.293 1.00 0.00 C ATOM 277 CD LYS A 53 28.841 -7.323 -22.512 1.00 0.00 C ATOM 278 CE LYS A 53 30.055 -6.672 -23.179 1.00 0.00 C ATOM 279 NZ LYS A 53 29.668 -5.968 -24.414 1.00 0.00 N ATOM 0 H LYS A 53 26.457 -10.005 -19.314 1.00 0.00 H new ATOM 0 HA LYS A 53 29.101 -10.540 -20.030 1.00 0.00 H new ATOM 0 HB2 LYS A 53 27.427 -9.218 -21.333 1.00 0.00 H new ATOM 0 HB3 LYS A 53 27.484 -7.949 -20.126 1.00 0.00 H new ATOM 0 HG2 LYS A 53 29.838 -7.488 -20.600 1.00 0.00 H new ATOM 0 HG3 LYS A 53 29.979 -8.920 -21.601 1.00 0.00 H new ATOM 0 HD2 LYS A 53 28.329 -7.974 -23.221 1.00 0.00 H new ATOM 0 HD3 LYS A 53 28.127 -6.558 -22.209 1.00 0.00 H new ATOM 0 HE2 LYS A 53 30.521 -5.970 -22.487 1.00 0.00 H new ATOM 0 HE3 LYS A 53 30.799 -7.434 -23.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 30.510 -5.536 -24.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 29.245 -6.644 -25.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 28.975 -5.226 -24.188 1.00 0.00 H new ATOM 293 N LEU A 54 28.818 -8.292 -17.609 1.00 0.00 N ATOM 294 CA LEU A 54 29.564 -7.596 -16.571 1.00 0.00 C ATOM 295 C LEU A 54 30.190 -8.592 -15.590 1.00 0.00 C ATOM 296 O LEU A 54 31.327 -8.413 -15.189 1.00 0.00 O ATOM 297 CB LEU A 54 28.631 -6.624 -15.839 1.00 0.00 C ATOM 298 CG LEU A 54 28.315 -5.415 -16.736 1.00 0.00 C ATOM 299 CD1 LEU A 54 27.076 -4.697 -16.202 1.00 0.00 C ATOM 300 CD2 LEU A 54 29.500 -4.441 -16.742 1.00 0.00 C ATOM 0 H LEU A 54 27.815 -8.106 -17.600 1.00 0.00 H new ATOM 0 HA LEU A 54 30.375 -7.033 -17.032 1.00 0.00 H new ATOM 0 HB2 LEU A 54 27.707 -7.133 -15.563 1.00 0.00 H new ATOM 0 HB3 LEU A 54 29.098 -6.287 -14.913 1.00 0.00 H new ATOM 0 HG LEU A 54 28.132 -5.764 -17.752 1.00 0.00 H new ATOM 0 HD11 LEU A 54 26.850 -3.840 -16.836 1.00 0.00 H new ATOM 0 HD12 LEU A 54 26.229 -5.383 -16.204 1.00 0.00 H new ATOM 0 HD13 LEU A 54 27.264 -4.356 -15.184 1.00 0.00 H new ATOM 0 HD21 LEU A 54 29.267 -3.588 -17.380 1.00 0.00 H new ATOM 0 HD22 LEU A 54 29.690 -4.093 -15.727 1.00 0.00 H new ATOM 0 HD23 LEU A 54 30.386 -4.948 -17.124 1.00 0.00 H new ATOM 312 N VAL A 55 29.454 -9.636 -15.204 1.00 0.00 N ATOM 313 CA VAL A 55 29.962 -10.629 -14.263 1.00 0.00 C ATOM 314 C VAL A 55 31.167 -11.351 -14.867 1.00 0.00 C ATOM 315 O VAL A 55 32.153 -11.582 -14.176 1.00 0.00 O ATOM 316 CB VAL A 55 28.841 -11.618 -13.897 1.00 0.00 C ATOM 317 CG1 VAL A 55 29.432 -12.861 -13.219 1.00 0.00 C ATOM 318 CG2 VAL A 55 27.864 -10.945 -12.929 1.00 0.00 C ATOM 0 H VAL A 55 28.504 -9.813 -15.530 1.00 0.00 H new ATOM 0 HA VAL A 55 30.291 -10.134 -13.349 1.00 0.00 H new ATOM 0 HB VAL A 55 28.323 -11.915 -14.809 1.00 0.00 H new ATOM 0 HG11 VAL A 55 28.629 -13.553 -12.965 1.00 0.00 H new ATOM 0 HG12 VAL A 55 30.130 -13.349 -13.899 1.00 0.00 H new ATOM 0 HG13 VAL A 55 29.957 -12.565 -12.311 1.00 0.00 H new ATOM 0 HG21 VAL A 55 27.070 -11.644 -12.669 1.00 0.00 H new ATOM 0 HG22 VAL A 55 28.395 -10.647 -12.025 1.00 0.00 H new ATOM 0 HG23 VAL A 55 27.431 -10.064 -13.403 1.00 0.00 H new ATOM 328 N GLU A 56 31.088 -11.704 -16.152 1.00 0.00 N ATOM 329 CA GLU A 56 32.177 -12.398 -16.826 1.00 0.00 C ATOM 330 C GLU A 56 33.427 -11.513 -16.868 1.00 0.00 C ATOM 331 O GLU A 56 34.522 -11.975 -16.555 1.00 0.00 O ATOM 332 CB GLU A 56 31.740 -12.787 -18.248 1.00 0.00 C ATOM 333 CG GLU A 56 31.374 -14.277 -18.303 1.00 0.00 C ATOM 334 CD GLU A 56 30.064 -14.563 -17.574 1.00 0.00 C ATOM 335 OE1 GLU A 56 30.091 -14.552 -16.325 1.00 0.00 O ATOM 336 OE2 GLU A 56 29.060 -14.791 -18.282 1.00 0.00 O ATOM 0 H GLU A 56 30.278 -11.518 -16.744 1.00 0.00 H new ATOM 0 HA GLU A 56 32.421 -13.304 -16.272 1.00 0.00 H new ATOM 0 HB2 GLU A 56 30.884 -12.184 -18.551 1.00 0.00 H new ATOM 0 HB3 GLU A 56 32.544 -12.577 -18.953 1.00 0.00 H new ATOM 0 HG2 GLU A 56 31.288 -14.593 -19.343 1.00 0.00 H new ATOM 0 HG3 GLU A 56 32.175 -14.865 -17.856 1.00 0.00 H new ATOM 343 N GLN A 57 33.266 -10.244 -17.265 1.00 0.00 N ATOM 344 CA GLN A 57 34.391 -9.321 -17.382 1.00 0.00 C ATOM 345 C GLN A 57 34.911 -8.910 -16.001 1.00 0.00 C ATOM 346 O GLN A 57 36.082 -9.120 -15.694 1.00 0.00 O ATOM 347 CB GLN A 57 33.955 -8.088 -18.180 1.00 0.00 C ATOM 348 CG GLN A 57 33.780 -8.464 -19.655 1.00 0.00 C ATOM 349 CD GLN A 57 33.421 -7.241 -20.491 1.00 0.00 C ATOM 350 OE1 GLN A 57 32.335 -7.171 -21.058 1.00 0.00 O ATOM 351 NE2 GLN A 57 34.338 -6.277 -20.570 1.00 0.00 N ATOM 0 H GLN A 57 32.363 -9.837 -17.510 1.00 0.00 H new ATOM 0 HA GLN A 57 35.205 -9.822 -17.906 1.00 0.00 H new ATOM 0 HB2 GLN A 57 33.019 -7.697 -17.781 1.00 0.00 H new ATOM 0 HB3 GLN A 57 34.699 -7.297 -18.082 1.00 0.00 H new ATOM 0 HG2 GLN A 57 34.701 -8.909 -20.032 1.00 0.00 H new ATOM 0 HG3 GLN A 57 32.998 -9.217 -19.752 1.00 0.00 H new ATOM 0 HE21 GLN A 57 35.228 -6.378 -20.082 1.00 0.00 H new ATOM 0 HE22 GLN A 57 34.150 -5.438 -21.119 1.00 0.00 H new ATOM 360 N ASN A 58 34.041 -8.315 -15.176 1.00 0.00 N ATOM 361 CA ASN A 58 34.421 -7.844 -13.845 1.00 0.00 C ATOM 362 C ASN A 58 34.904 -9.010 -12.986 1.00 0.00 C ATOM 363 O ASN A 58 35.843 -8.858 -12.207 1.00 0.00 O ATOM 364 CB ASN A 58 33.220 -7.163 -13.160 1.00 0.00 C ATOM 365 CG ASN A 58 32.586 -6.063 -14.020 1.00 0.00 C ATOM 366 OD1 ASN A 58 31.422 -5.724 -13.825 1.00 0.00 O ATOM 367 ND2 ASN A 58 33.340 -5.504 -14.966 1.00 0.00 N ATOM 0 H ASN A 58 33.063 -8.149 -15.412 1.00 0.00 H new ATOM 0 HA ASN A 58 35.231 -7.122 -13.953 1.00 0.00 H new ATOM 0 HB2 ASN A 58 32.466 -7.915 -12.928 1.00 0.00 H new ATOM 0 HB3 ASN A 58 33.544 -6.734 -12.212 1.00 0.00 H new ATOM 0 HD21 ASN A 58 32.954 -4.768 -15.557 1.00 0.00 H new ATOM 0 HD22 ASN A 58 34.303 -5.812 -15.099 1.00 0.00 H new ATOM 374 N GLY A 59 34.251 -10.169 -13.123 1.00 0.00 N ATOM 375 CA GLY A 59 34.578 -11.346 -12.338 1.00 0.00 C ATOM 376 C GLY A 59 33.662 -11.411 -11.118 1.00 0.00 C ATOM 377 O GLY A 59 32.927 -10.463 -10.839 1.00 0.00 O ATOM 0 H GLY A 59 33.485 -10.309 -13.781 1.00 0.00 H new ATOM 0 HA2 GLY A 59 34.460 -12.245 -12.943 1.00 0.00 H new ATOM 0 HA3 GLY A 59 35.621 -11.308 -12.022 1.00 0.00 H new ATOM 381 N THR A 60 33.706 -12.530 -10.388 1.00 0.00 N ATOM 382 CA THR A 60 32.880 -12.713 -9.201 1.00 0.00 C ATOM 383 C THR A 60 33.548 -12.033 -7.998 1.00 0.00 C ATOM 384 O THR A 60 33.785 -12.668 -6.971 1.00 0.00 O ATOM 385 CB THR A 60 32.675 -14.215 -8.954 1.00 0.00 C ATOM 386 OG1 THR A 60 33.912 -14.892 -9.057 1.00 0.00 O ATOM 387 CG2 THR A 60 31.703 -14.779 -9.993 1.00 0.00 C ATOM 0 H THR A 60 34.310 -13.323 -10.604 1.00 0.00 H new ATOM 0 HA THR A 60 31.903 -12.252 -9.348 1.00 0.00 H new ATOM 0 HB THR A 60 32.266 -14.358 -7.954 1.00 0.00 H new ATOM 0 HG1 THR A 60 33.775 -15.849 -8.897 1.00 0.00 H new ATOM 0 HG21 THR A 60 31.559 -15.845 -9.816 1.00 0.00 H new ATOM 0 HG22 THR A 60 30.745 -14.265 -9.912 1.00 0.00 H new ATOM 0 HG23 THR A 60 32.112 -14.629 -10.992 1.00 0.00 H new ATOM 395 N ASP A 61 33.847 -10.733 -8.138 1.00 0.00 N ATOM 396 CA ASP A 61 34.479 -9.955 -7.087 1.00 0.00 C ATOM 397 C ASP A 61 33.389 -9.324 -6.209 1.00 0.00 C ATOM 398 O ASP A 61 32.387 -9.975 -5.906 1.00 0.00 O ATOM 399 CB ASP A 61 35.383 -8.898 -7.742 1.00 0.00 C ATOM 400 CG ASP A 61 36.394 -8.338 -6.748 1.00 0.00 C ATOM 401 OD1 ASP A 61 37.357 -9.072 -6.443 1.00 0.00 O ATOM 402 OD2 ASP A 61 36.181 -7.186 -6.315 1.00 0.00 O ATOM 0 H ASP A 61 33.654 -10.201 -8.986 1.00 0.00 H new ATOM 0 HA ASP A 61 35.098 -10.581 -6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 61 35.909 -9.341 -8.588 1.00 0.00 H new ATOM 0 HB3 ASP A 61 34.771 -8.087 -8.136 1.00 0.00 H new ATOM 407 N ASP A 62 33.573 -8.062 -5.806 1.00 0.00 N ATOM 408 CA ASP A 62 32.595 -7.366 -4.984 1.00 0.00 C ATOM 409 C ASP A 62 31.356 -7.055 -5.813 1.00 0.00 C ATOM 410 O ASP A 62 31.449 -6.428 -6.870 1.00 0.00 O ATOM 411 CB ASP A 62 33.202 -6.076 -4.415 1.00 0.00 C ATOM 412 CG ASP A 62 33.162 -6.083 -2.893 1.00 0.00 C ATOM 413 OD1 ASP A 62 32.051 -5.869 -2.359 1.00 0.00 O ATOM 414 OD2 ASP A 62 34.236 -6.299 -2.293 1.00 0.00 O ATOM 0 H ASP A 62 34.395 -7.506 -6.040 1.00 0.00 H new ATOM 0 HA ASP A 62 32.308 -8.006 -4.149 1.00 0.00 H new ATOM 0 HB2 ASP A 62 34.232 -5.973 -4.755 1.00 0.00 H new ATOM 0 HB3 ASP A 62 32.654 -5.213 -4.793 1.00 0.00 H new ATOM 419 N TRP A 63 30.192 -7.492 -5.330 1.00 0.00 N ATOM 420 CA TRP A 63 28.935 -7.258 -6.018 1.00 0.00 C ATOM 421 C TRP A 63 28.600 -5.768 -6.024 1.00 0.00 C ATOM 422 O TRP A 63 27.818 -5.319 -6.855 1.00 0.00 O ATOM 423 CB TRP A 63 27.836 -8.084 -5.351 1.00 0.00 C ATOM 424 CG TRP A 63 27.887 -9.531 -5.714 1.00 0.00 C ATOM 425 CD1 TRP A 63 28.221 -10.544 -4.895 1.00 0.00 C ATOM 426 CD2 TRP A 63 27.626 -10.149 -7.007 1.00 0.00 C ATOM 427 NE1 TRP A 63 28.198 -11.744 -5.566 1.00 0.00 N ATOM 428 CE2 TRP A 63 27.835 -11.559 -6.889 1.00 0.00 C ATOM 429 CE3 TRP A 63 27.240 -9.662 -8.276 1.00 0.00 C ATOM 430 CZ2 TRP A 63 27.673 -12.431 -7.969 1.00 0.00 C ATOM 431 CZ3 TRP A 63 27.072 -10.537 -9.367 1.00 0.00 C ATOM 432 CH2 TRP A 63 27.290 -11.918 -9.214 1.00 0.00 C ATOM 0 H TRP A 63 30.101 -8.013 -4.458 1.00 0.00 H new ATOM 0 HA TRP A 63 29.019 -7.572 -7.058 1.00 0.00 H new ATOM 0 HB2 TRP A 63 27.921 -7.984 -4.269 1.00 0.00 H new ATOM 0 HB3 TRP A 63 26.864 -7.679 -5.633 1.00 0.00 H new ATOM 0 HD1 TRP A 63 28.473 -10.430 -3.851 1.00 0.00 H new ATOM 0 HE1 TRP A 63 28.418 -12.647 -5.146 1.00 0.00 H new ATOM 0 HE3 TRP A 63 27.071 -8.604 -8.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 27.842 -13.490 -7.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 26.774 -10.145 -10.328 1.00 0.00 H new ATOM 0 HH2 TRP A 63 27.162 -12.582 -10.056 1.00 0.00 H new ATOM 443 N LYS A 64 29.201 -4.999 -5.107 1.00 0.00 N ATOM 444 CA LYS A 64 28.992 -3.564 -5.052 1.00 0.00 C ATOM 445 C LYS A 64 29.512 -2.922 -6.342 1.00 0.00 C ATOM 446 O LYS A 64 28.853 -2.056 -6.914 1.00 0.00 O ATOM 447 CB LYS A 64 29.720 -2.998 -3.827 1.00 0.00 C ATOM 448 CG LYS A 64 29.520 -1.481 -3.752 1.00 0.00 C ATOM 449 CD LYS A 64 30.172 -0.940 -2.476 1.00 0.00 C ATOM 450 CE LYS A 64 30.001 0.582 -2.403 1.00 0.00 C ATOM 451 NZ LYS A 64 30.786 1.263 -3.451 1.00 0.00 N ATOM 0 H LYS A 64 29.837 -5.358 -4.394 1.00 0.00 H new ATOM 0 HA LYS A 64 27.929 -3.341 -4.962 1.00 0.00 H new ATOM 0 HB2 LYS A 64 29.341 -3.468 -2.919 1.00 0.00 H new ATOM 0 HB3 LYS A 64 30.783 -3.230 -3.886 1.00 0.00 H new ATOM 0 HG2 LYS A 64 29.958 -1.002 -4.628 1.00 0.00 H new ATOM 0 HG3 LYS A 64 28.456 -1.243 -3.758 1.00 0.00 H new ATOM 0 HD2 LYS A 64 29.720 -1.407 -1.601 1.00 0.00 H new ATOM 0 HD3 LYS A 64 31.231 -1.196 -2.463 1.00 0.00 H new ATOM 0 HE2 LYS A 64 28.947 0.837 -2.512 1.00 0.00 H new ATOM 0 HE3 LYS A 64 30.315 0.938 -1.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 30.829 2.282 -3.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 31.750 0.873 -3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 30.333 1.115 -4.375 1.00 0.00 H new ATOM 465 N VAL A 65 30.699 -3.351 -6.793 1.00 0.00 N ATOM 466 CA VAL A 65 31.318 -2.815 -7.999 1.00 0.00 C ATOM 467 C VAL A 65 30.413 -3.063 -9.205 1.00 0.00 C ATOM 468 O VAL A 65 30.177 -2.160 -10.005 1.00 0.00 O ATOM 469 CB VAL A 65 32.688 -3.482 -8.206 1.00 0.00 C ATOM 470 CG1 VAL A 65 33.330 -2.964 -9.496 1.00 0.00 C ATOM 471 CG2 VAL A 65 33.606 -3.164 -7.025 1.00 0.00 C ATOM 0 H VAL A 65 31.249 -4.075 -6.331 1.00 0.00 H new ATOM 0 HA VAL A 65 31.459 -1.739 -7.891 1.00 0.00 H new ATOM 0 HB VAL A 65 32.546 -4.560 -8.277 1.00 0.00 H new ATOM 0 HG11 VAL A 65 34.300 -3.441 -9.636 1.00 0.00 H new ATOM 0 HG12 VAL A 65 32.685 -3.198 -10.343 1.00 0.00 H new ATOM 0 HG13 VAL A 65 33.463 -1.884 -9.428 1.00 0.00 H new ATOM 0 HG21 VAL A 65 34.575 -3.640 -7.179 1.00 0.00 H new ATOM 0 HG22 VAL A 65 33.740 -2.085 -6.948 1.00 0.00 H new ATOM 0 HG23 VAL A 65 33.159 -3.540 -6.105 1.00 0.00 H new ATOM 481 N ILE A 66 29.913 -4.292 -9.332 1.00 0.00 N ATOM 482 CA ILE A 66 29.056 -4.669 -10.444 1.00 0.00 C ATOM 483 C ILE A 66 27.733 -3.902 -10.354 1.00 0.00 C ATOM 484 O ILE A 66 27.239 -3.392 -11.359 1.00 0.00 O ATOM 485 CB ILE A 66 28.830 -6.193 -10.420 1.00 0.00 C ATOM 486 CG1 ILE A 66 30.192 -6.916 -10.440 1.00 0.00 C ATOM 487 CG2 ILE A 66 28.010 -6.609 -11.648 1.00 0.00 C ATOM 488 CD1 ILE A 66 30.016 -8.398 -10.117 1.00 0.00 C ATOM 0 H ILE A 66 30.092 -5.046 -8.669 1.00 0.00 H new ATOM 0 HA ILE A 66 29.531 -4.411 -11.391 1.00 0.00 H new ATOM 0 HB ILE A 66 28.289 -6.465 -9.514 1.00 0.00 H new ATOM 0 HG12 ILE A 66 30.655 -6.804 -11.420 1.00 0.00 H new ATOM 0 HG13 ILE A 66 30.865 -6.457 -9.715 1.00 0.00 H new ATOM 0 HG21 ILE A 66 27.850 -7.687 -11.631 1.00 0.00 H new ATOM 0 HG22 ILE A 66 27.047 -6.099 -11.632 1.00 0.00 H new ATOM 0 HG23 ILE A 66 28.550 -6.337 -12.555 1.00 0.00 H new ATOM 0 HD11 ILE A 66 30.987 -8.892 -10.136 1.00 0.00 H new ATOM 0 HD12 ILE A 66 29.574 -8.504 -9.127 1.00 0.00 H new ATOM 0 HD13 ILE A 66 29.361 -8.857 -10.858 1.00 0.00 H new ATOM 500 N ALA A 67 27.167 -3.821 -9.145 1.00 0.00 N ATOM 501 CA ALA A 67 25.910 -3.125 -8.915 1.00 0.00 C ATOM 502 C ALA A 67 26.035 -1.648 -9.288 1.00 0.00 C ATOM 503 O ALA A 67 25.091 -1.064 -9.807 1.00 0.00 O ATOM 504 CB ALA A 67 25.513 -3.274 -7.449 1.00 0.00 C ATOM 0 H ALA A 67 27.571 -4.237 -8.305 1.00 0.00 H new ATOM 0 HA ALA A 67 25.137 -3.565 -9.545 1.00 0.00 H new ATOM 0 HB1 ALA A 67 24.572 -2.754 -7.272 1.00 0.00 H new ATOM 0 HB2 ALA A 67 25.394 -4.331 -7.210 1.00 0.00 H new ATOM 0 HB3 ALA A 67 26.289 -2.844 -6.816 1.00 0.00 H new ATOM 510 N ASN A 68 27.200 -1.040 -9.026 1.00 0.00 N ATOM 511 CA ASN A 68 27.419 0.367 -9.348 1.00 0.00 C ATOM 512 C ASN A 68 27.240 0.600 -10.852 1.00 0.00 C ATOM 513 O ASN A 68 26.815 1.679 -11.260 1.00 0.00 O ATOM 514 CB ASN A 68 28.821 0.797 -8.892 1.00 0.00 C ATOM 515 CG ASN A 68 28.770 1.434 -7.505 1.00 0.00 C ATOM 516 OD1 ASN A 68 29.100 2.605 -7.345 1.00 0.00 O ATOM 517 ND2 ASN A 68 28.355 0.661 -6.502 1.00 0.00 N ATOM 0 H ASN A 68 27.999 -1.503 -8.593 1.00 0.00 H new ATOM 0 HA ASN A 68 26.683 0.973 -8.819 1.00 0.00 H new ATOM 0 HB2 ASN A 68 29.484 -0.068 -8.875 1.00 0.00 H new ATOM 0 HB3 ASN A 68 29.239 1.505 -9.607 1.00 0.00 H new ATOM 0 HD21 ASN A 68 28.302 1.038 -5.556 1.00 0.00 H new ATOM 0 HD22 ASN A 68 28.090 -0.308 -6.681 1.00 0.00 H new ATOM 524 N TYR A 69 27.557 -0.410 -11.676 1.00 0.00 N ATOM 525 CA TYR A 69 27.412 -0.298 -13.123 1.00 0.00 C ATOM 526 C TYR A 69 25.951 -0.516 -13.534 1.00 0.00 C ATOM 527 O TYR A 69 25.563 -0.140 -14.639 1.00 0.00 O ATOM 528 CB TYR A 69 28.314 -1.327 -13.816 1.00 0.00 C ATOM 529 CG TYR A 69 29.764 -1.294 -13.364 1.00 0.00 C ATOM 530 CD1 TYR A 69 30.397 -0.069 -13.068 1.00 0.00 C ATOM 531 CD2 TYR A 69 30.486 -2.496 -13.253 1.00 0.00 C ATOM 532 CE1 TYR A 69 31.741 -0.053 -12.660 1.00 0.00 C ATOM 533 CE2 TYR A 69 31.830 -2.477 -12.848 1.00 0.00 C ATOM 534 CZ TYR A 69 32.457 -1.256 -12.550 1.00 0.00 C ATOM 535 OH TYR A 69 33.763 -1.237 -12.157 1.00 0.00 O ATOM 0 H TYR A 69 27.915 -1.311 -11.359 1.00 0.00 H new ATOM 0 HA TYR A 69 27.711 0.704 -13.430 1.00 0.00 H new ATOM 0 HB2 TYR A 69 27.912 -2.324 -13.636 1.00 0.00 H new ATOM 0 HB3 TYR A 69 28.277 -1.158 -14.892 1.00 0.00 H new ATOM 0 HD1 TYR A 69 29.848 0.857 -13.155 1.00 0.00 H new ATOM 0 HD2 TYR A 69 30.005 -3.436 -13.480 1.00 0.00 H new ATOM 0 HE1 TYR A 69 32.224 0.885 -12.431 1.00 0.00 H new ATOM 0 HE2 TYR A 69 32.382 -3.402 -12.766 1.00 0.00 H new ATOM 0 HH TYR A 69 34.110 -2.153 -12.131 1.00 0.00 H new ATOM 545 N LEU A 70 25.145 -1.124 -12.646 1.00 0.00 N ATOM 546 CA LEU A 70 23.738 -1.399 -12.918 1.00 0.00 C ATOM 547 C LEU A 70 22.862 -0.713 -11.863 1.00 0.00 C ATOM 548 O LEU A 70 22.520 -1.334 -10.856 1.00 0.00 O ATOM 549 CB LEU A 70 23.501 -2.916 -12.885 1.00 0.00 C ATOM 550 CG LEU A 70 24.276 -3.618 -14.010 1.00 0.00 C ATOM 551 CD1 LEU A 70 24.228 -5.129 -13.776 1.00 0.00 C ATOM 552 CD2 LEU A 70 23.644 -3.296 -15.370 1.00 0.00 C ATOM 0 H LEU A 70 25.456 -1.434 -11.726 1.00 0.00 H new ATOM 0 HA LEU A 70 23.476 -1.012 -13.903 1.00 0.00 H new ATOM 0 HB2 LEU A 70 23.812 -3.316 -11.920 1.00 0.00 H new ATOM 0 HB3 LEU A 70 22.436 -3.124 -12.988 1.00 0.00 H new ATOM 0 HG LEU A 70 25.309 -3.269 -14.009 1.00 0.00 H new ATOM 0 HD11 LEU A 70 24.776 -5.638 -14.569 1.00 0.00 H new ATOM 0 HD12 LEU A 70 24.683 -5.363 -12.814 1.00 0.00 H new ATOM 0 HD13 LEU A 70 23.191 -5.465 -13.778 1.00 0.00 H new ATOM 0 HD21 LEU A 70 24.203 -3.799 -16.159 1.00 0.00 H new ATOM 0 HD22 LEU A 70 22.610 -3.640 -15.381 1.00 0.00 H new ATOM 0 HD23 LEU A 70 23.670 -2.219 -15.537 1.00 0.00 H new ATOM 564 N PRO A 71 22.486 0.566 -12.080 1.00 0.00 N ATOM 565 CA PRO A 71 21.651 1.296 -11.148 1.00 0.00 C ATOM 566 C PRO A 71 20.371 0.513 -10.851 1.00 0.00 C ATOM 567 O PRO A 71 19.905 -0.250 -11.696 1.00 0.00 O ATOM 568 CB PRO A 71 21.355 2.642 -11.815 1.00 0.00 C ATOM 569 CG PRO A 71 22.223 2.710 -13.079 1.00 0.00 C ATOM 570 CD PRO A 71 22.864 1.332 -13.250 1.00 0.00 C ATOM 0 HA PRO A 71 22.144 1.444 -10.187 1.00 0.00 H new ATOM 0 HB2 PRO A 71 20.298 2.725 -12.067 1.00 0.00 H new ATOM 0 HB3 PRO A 71 21.587 3.467 -11.141 1.00 0.00 H new ATOM 0 HG2 PRO A 71 21.619 2.966 -13.949 1.00 0.00 H new ATOM 0 HG3 PRO A 71 22.986 3.482 -12.983 1.00 0.00 H new ATOM 0 HD2 PRO A 71 22.513 0.849 -14.162 1.00 0.00 H new ATOM 0 HD3 PRO A 71 23.948 1.413 -13.329 1.00 0.00 H new ATOM 578 N ASN A 72 19.819 0.703 -9.638 1.00 0.00 N ATOM 579 CA ASN A 72 18.609 0.008 -9.172 1.00 0.00 C ATOM 580 C ASN A 72 18.952 -1.428 -8.758 1.00 0.00 C ATOM 581 O ASN A 72 18.492 -1.897 -7.717 1.00 0.00 O ATOM 582 CB ASN A 72 17.498 0.017 -10.237 1.00 0.00 C ATOM 583 CG ASN A 72 17.293 1.412 -10.822 1.00 0.00 C ATOM 584 OD1 ASN A 72 16.745 2.289 -10.162 1.00 0.00 O ATOM 585 ND2 ASN A 72 17.732 1.613 -12.064 1.00 0.00 N ATOM 0 H ASN A 72 20.205 1.349 -8.950 1.00 0.00 H new ATOM 0 HA ASN A 72 18.228 0.546 -8.304 1.00 0.00 H new ATOM 0 HB2 ASN A 72 17.753 -0.679 -11.036 1.00 0.00 H new ATOM 0 HB3 ASN A 72 16.566 -0.333 -9.794 1.00 0.00 H new ATOM 0 HD21 ASN A 72 17.618 2.526 -12.504 1.00 0.00 H new ATOM 0 HD22 ASN A 72 18.182 0.854 -12.575 1.00 0.00 H new ATOM 592 N ARG A 73 19.760 -2.125 -9.568 1.00 0.00 N ATOM 593 CA ARG A 73 20.159 -3.492 -9.272 1.00 0.00 C ATOM 594 C ARG A 73 21.285 -3.470 -8.242 1.00 0.00 C ATOM 595 O ARG A 73 22.456 -3.586 -8.593 1.00 0.00 O ATOM 596 CB ARG A 73 20.621 -4.194 -10.559 1.00 0.00 C ATOM 597 CG ARG A 73 19.586 -4.025 -11.678 1.00 0.00 C ATOM 598 CD ARG A 73 18.237 -4.605 -11.251 1.00 0.00 C ATOM 599 NE ARG A 73 17.344 -4.704 -12.408 1.00 0.00 N ATOM 600 CZ ARG A 73 16.249 -5.474 -12.439 1.00 0.00 C ATOM 601 NH1 ARG A 73 15.844 -6.132 -11.342 1.00 0.00 N ATOM 602 NH2 ARG A 73 15.560 -5.582 -13.580 1.00 0.00 N ATOM 0 H ARG A 73 20.148 -1.755 -10.436 1.00 0.00 H new ATOM 0 HA ARG A 73 19.311 -4.044 -8.866 1.00 0.00 H new ATOM 0 HB2 ARG A 73 21.578 -3.782 -10.879 1.00 0.00 H new ATOM 0 HB3 ARG A 73 20.780 -5.254 -10.362 1.00 0.00 H new ATOM 0 HG2 ARG A 73 19.474 -2.968 -11.921 1.00 0.00 H new ATOM 0 HG3 ARG A 73 19.934 -4.525 -12.582 1.00 0.00 H new ATOM 0 HD2 ARG A 73 18.380 -5.590 -10.807 1.00 0.00 H new ATOM 0 HD3 ARG A 73 17.786 -3.973 -10.486 1.00 0.00 H new ATOM 0 HE ARG A 73 17.569 -4.155 -13.238 1.00 0.00 H new ATOM 0 HH11 ARG A 73 16.372 -6.048 -10.473 1.00 0.00 H new ATOM 0 HH12 ARG A 73 15.008 -6.716 -11.377 1.00 0.00 H new ATOM 0 HH21 ARG A 73 15.870 -5.081 -14.413 1.00 0.00 H new ATOM 0 HH22 ARG A 73 14.724 -6.165 -13.618 1.00 0.00 H new ATOM 616 N THR A 74 20.922 -3.317 -6.965 1.00 0.00 N ATOM 617 CA THR A 74 21.895 -3.271 -5.883 1.00 0.00 C ATOM 618 C THR A 74 22.667 -4.596 -5.801 1.00 0.00 C ATOM 619 O THR A 74 22.359 -5.555 -6.513 1.00 0.00 O ATOM 620 CB THR A 74 21.171 -2.951 -4.561 1.00 0.00 C ATOM 621 OG1 THR A 74 22.120 -2.682 -3.546 1.00 0.00 O ATOM 622 CG2 THR A 74 20.282 -4.123 -4.136 1.00 0.00 C ATOM 0 H THR A 74 19.953 -3.223 -6.660 1.00 0.00 H new ATOM 0 HA THR A 74 22.624 -2.484 -6.076 1.00 0.00 H new ATOM 0 HB THR A 74 20.543 -2.073 -4.714 1.00 0.00 H new ATOM 0 HG1 THR A 74 22.430 -3.526 -3.156 1.00 0.00 H new ATOM 0 HG21 THR A 74 19.779 -3.878 -3.200 1.00 0.00 H new ATOM 0 HG22 THR A 74 19.537 -4.314 -4.909 1.00 0.00 H new ATOM 0 HG23 THR A 74 20.896 -5.013 -3.996 1.00 0.00 H new ATOM 630 N ASP A 75 23.673 -4.633 -4.925 1.00 0.00 N ATOM 631 CA ASP A 75 24.511 -5.807 -4.724 1.00 0.00 C ATOM 632 C ASP A 75 23.655 -7.055 -4.485 1.00 0.00 C ATOM 633 O ASP A 75 23.893 -8.088 -5.103 1.00 0.00 O ATOM 634 CB ASP A 75 25.456 -5.553 -3.539 1.00 0.00 C ATOM 635 CG ASP A 75 24.689 -5.334 -2.232 1.00 0.00 C ATOM 636 OD1 ASP A 75 23.664 -4.611 -2.280 1.00 0.00 O ATOM 637 OD2 ASP A 75 25.139 -5.893 -1.212 1.00 0.00 O ATOM 0 H ASP A 75 23.927 -3.842 -4.333 1.00 0.00 H new ATOM 0 HA ASP A 75 25.102 -5.986 -5.622 1.00 0.00 H new ATOM 0 HB2 ASP A 75 26.132 -6.401 -3.425 1.00 0.00 H new ATOM 0 HB3 ASP A 75 26.073 -4.679 -3.748 1.00 0.00 H new ATOM 642 N VAL A 76 22.664 -6.956 -3.592 1.00 0.00 N ATOM 643 CA VAL A 76 21.787 -8.078 -3.278 1.00 0.00 C ATOM 644 C VAL A 76 21.065 -8.555 -4.541 1.00 0.00 C ATOM 645 O VAL A 76 21.015 -9.751 -4.805 1.00 0.00 O ATOM 646 CB VAL A 76 20.777 -7.658 -2.197 1.00 0.00 C ATOM 647 CG1 VAL A 76 19.831 -8.825 -1.890 1.00 0.00 C ATOM 648 CG2 VAL A 76 21.520 -7.262 -0.917 1.00 0.00 C ATOM 0 H VAL A 76 22.453 -6.103 -3.074 1.00 0.00 H new ATOM 0 HA VAL A 76 22.384 -8.906 -2.896 1.00 0.00 H new ATOM 0 HB VAL A 76 20.202 -6.807 -2.562 1.00 0.00 H new ATOM 0 HG11 VAL A 76 19.117 -8.523 -1.124 1.00 0.00 H new ATOM 0 HG12 VAL A 76 19.294 -9.106 -2.796 1.00 0.00 H new ATOM 0 HG13 VAL A 76 20.409 -9.677 -1.532 1.00 0.00 H new ATOM 0 HG21 VAL A 76 20.799 -6.965 -0.155 1.00 0.00 H new ATOM 0 HG22 VAL A 76 22.101 -8.111 -0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 76 22.189 -6.428 -1.128 1.00 0.00 H new ATOM 658 N GLN A 77 20.505 -7.617 -5.317 1.00 0.00 N ATOM 659 CA GLN A 77 19.775 -7.948 -6.537 1.00 0.00 C ATOM 660 C GLN A 77 20.683 -8.696 -7.515 1.00 0.00 C ATOM 661 O GLN A 77 20.316 -9.763 -8.006 1.00 0.00 O ATOM 662 CB GLN A 77 19.246 -6.656 -7.179 1.00 0.00 C ATOM 663 CG GLN A 77 17.815 -6.379 -6.710 1.00 0.00 C ATOM 664 CD GLN A 77 16.812 -7.251 -7.464 1.00 0.00 C ATOM 665 OE1 GLN A 77 16.609 -7.070 -8.665 1.00 0.00 O ATOM 666 NE2 GLN A 77 16.187 -8.196 -6.762 1.00 0.00 N ATOM 0 H GLN A 77 20.547 -6.618 -5.115 1.00 0.00 H new ATOM 0 HA GLN A 77 18.935 -8.597 -6.289 1.00 0.00 H new ATOM 0 HB2 GLN A 77 19.892 -5.819 -6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 77 19.270 -6.745 -8.265 1.00 0.00 H new ATOM 0 HG2 GLN A 77 17.736 -6.570 -5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 77 17.575 -5.327 -6.864 1.00 0.00 H new ATOM 0 HE21 GLN A 77 16.387 -8.309 -5.768 1.00 0.00 H new ATOM 0 HE22 GLN A 77 15.509 -8.806 -7.219 1.00 0.00 H new ATOM 675 N CYS A 78 21.862 -8.132 -7.799 1.00 0.00 N ATOM 676 CA CYS A 78 22.805 -8.733 -8.735 1.00 0.00 C ATOM 677 C CYS A 78 23.231 -10.116 -8.245 1.00 0.00 C ATOM 678 O CYS A 78 23.163 -11.092 -8.994 1.00 0.00 O ATOM 679 CB CYS A 78 24.027 -7.823 -8.886 1.00 0.00 C ATOM 680 SG CYS A 78 23.550 -6.329 -9.789 1.00 0.00 S ATOM 0 H CYS A 78 22.183 -7.255 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 78 22.322 -8.847 -9.705 1.00 0.00 H new ATOM 0 HB2 CYS A 78 24.422 -7.559 -7.905 1.00 0.00 H new ATOM 0 HB3 CYS A 78 24.821 -8.346 -9.419 1.00 0.00 H new ATOM 0 HG CYS A 78 23.152 -5.422 -8.947 1.00 0.00 H new ATOM 686 N GLN A 79 23.676 -10.194 -6.986 1.00 0.00 N ATOM 687 CA GLN A 79 24.136 -11.440 -6.396 1.00 0.00 C ATOM 688 C GLN A 79 23.051 -12.507 -6.496 1.00 0.00 C ATOM 689 O GLN A 79 23.303 -13.593 -7.011 1.00 0.00 O ATOM 690 CB GLN A 79 24.525 -11.193 -4.936 1.00 0.00 C ATOM 691 CG GLN A 79 25.060 -12.490 -4.319 1.00 0.00 C ATOM 692 CD GLN A 79 25.658 -12.244 -2.938 1.00 0.00 C ATOM 693 OE1 GLN A 79 25.664 -11.119 -2.447 1.00 0.00 O ATOM 694 NE2 GLN A 79 26.165 -13.306 -2.311 1.00 0.00 N ATOM 0 H GLN A 79 23.724 -9.394 -6.355 1.00 0.00 H new ATOM 0 HA GLN A 79 25.009 -11.800 -6.940 1.00 0.00 H new ATOM 0 HB2 GLN A 79 25.283 -10.412 -4.878 1.00 0.00 H new ATOM 0 HB3 GLN A 79 23.660 -10.841 -4.374 1.00 0.00 H new ATOM 0 HG2 GLN A 79 24.253 -13.219 -4.243 1.00 0.00 H new ATOM 0 HG3 GLN A 79 25.818 -12.921 -4.974 1.00 0.00 H new ATOM 0 HE21 GLN A 79 26.138 -14.223 -2.757 1.00 0.00 H new ATOM 0 HE22 GLN A 79 26.580 -13.202 -1.385 1.00 0.00 H new ATOM 703 N HIS A 80 21.847 -12.198 -6.000 1.00 0.00 N ATOM 704 CA HIS A 80 20.737 -13.137 -6.027 1.00 0.00 C ATOM 705 C HIS A 80 20.471 -13.599 -7.449 1.00 0.00 C ATOM 706 O HIS A 80 20.488 -14.794 -7.719 1.00 0.00 O ATOM 707 CB HIS A 80 19.480 -12.477 -5.451 1.00 0.00 C ATOM 708 CG HIS A 80 19.406 -12.555 -3.950 1.00 0.00 C ATOM 709 ND1 HIS A 80 18.320 -12.069 -3.234 1.00 0.00 N ATOM 710 CD2 HIS A 80 20.255 -13.066 -2.999 1.00 0.00 C ATOM 711 CE1 HIS A 80 18.572 -12.310 -1.934 1.00 0.00 C ATOM 712 NE2 HIS A 80 19.739 -12.918 -1.720 1.00 0.00 N ATOM 0 H HIS A 80 21.624 -11.298 -5.575 1.00 0.00 H new ATOM 0 HA HIS A 80 20.998 -14.003 -5.419 1.00 0.00 H new ATOM 0 HB2 HIS A 80 19.454 -11.431 -5.756 1.00 0.00 H new ATOM 0 HB3 HIS A 80 18.598 -12.955 -5.877 1.00 0.00 H new ATOM 0 HD2 HIS A 80 21.207 -13.526 -3.220 1.00 0.00 H new ATOM 0 HE1 HIS A 80 17.893 -12.037 -1.140 1.00 0.00 H new ATOM 0 HE2 HIS A 80 20.152 -13.204 -0.832 1.00 0.00 H new ATOM 720 N ARG A 81 20.214 -12.655 -8.358 1.00 0.00 N ATOM 721 CA ARG A 81 19.896 -12.994 -9.731 1.00 0.00 C ATOM 722 C ARG A 81 20.929 -13.964 -10.297 1.00 0.00 C ATOM 723 O ARG A 81 20.565 -14.900 -10.996 1.00 0.00 O ATOM 724 CB ARG A 81 19.818 -11.722 -10.584 1.00 0.00 C ATOM 725 CG ARG A 81 19.448 -12.076 -12.037 1.00 0.00 C ATOM 726 CD ARG A 81 18.105 -12.820 -12.076 1.00 0.00 C ATOM 727 NE ARG A 81 17.590 -12.916 -13.448 1.00 0.00 N ATOM 728 CZ ARG A 81 16.387 -13.441 -13.741 1.00 0.00 C ATOM 729 NH1 ARG A 81 15.622 -13.953 -12.767 1.00 0.00 N ATOM 730 NH2 ARG A 81 15.947 -13.450 -15.005 1.00 0.00 N ATOM 0 H ARG A 81 20.222 -11.654 -8.160 1.00 0.00 H new ATOM 0 HA ARG A 81 18.924 -13.486 -9.754 1.00 0.00 H new ATOM 0 HB2 ARG A 81 19.075 -11.041 -10.168 1.00 0.00 H new ATOM 0 HB3 ARG A 81 20.775 -11.201 -10.562 1.00 0.00 H new ATOM 0 HG2 ARG A 81 19.386 -11.167 -12.636 1.00 0.00 H new ATOM 0 HG3 ARG A 81 20.229 -12.696 -12.478 1.00 0.00 H new ATOM 0 HD2 ARG A 81 18.228 -13.820 -11.660 1.00 0.00 H new ATOM 0 HD3 ARG A 81 17.381 -12.301 -11.448 1.00 0.00 H new ATOM 0 HE ARG A 81 18.170 -12.569 -14.212 1.00 0.00 H new ATOM 0 HH11 ARG A 81 15.952 -13.945 -11.802 1.00 0.00 H new ATOM 0 HH12 ARG A 81 14.710 -14.351 -12.991 1.00 0.00 H new ATOM 0 HH21 ARG A 81 16.524 -13.058 -15.749 1.00 0.00 H new ATOM 0 HH22 ARG A 81 15.034 -13.849 -15.224 1.00 0.00 H new ATOM 744 N TRP A 82 22.215 -13.748 -10.006 1.00 0.00 N ATOM 745 CA TRP A 82 23.245 -14.614 -10.537 1.00 0.00 C ATOM 746 C TRP A 82 23.385 -15.895 -9.705 1.00 0.00 C ATOM 747 O TRP A 82 22.975 -16.962 -10.143 1.00 0.00 O ATOM 748 CB TRP A 82 24.581 -13.876 -10.626 1.00 0.00 C ATOM 749 CG TRP A 82 25.615 -14.668 -11.354 1.00 0.00 C ATOM 750 CD1 TRP A 82 26.557 -15.439 -10.788 1.00 0.00 C ATOM 751 CD2 TRP A 82 25.785 -14.841 -12.791 1.00 0.00 C ATOM 752 NE1 TRP A 82 27.292 -16.094 -11.744 1.00 0.00 N ATOM 753 CE2 TRP A 82 26.853 -15.765 -13.012 1.00 0.00 C ATOM 754 CE3 TRP A 82 25.134 -14.331 -13.939 1.00 0.00 C ATOM 755 CZ2 TRP A 82 27.243 -16.166 -14.291 1.00 0.00 C ATOM 756 CZ3 TRP A 82 25.531 -14.731 -15.231 1.00 0.00 C ATOM 757 CH2 TRP A 82 26.580 -15.652 -15.403 1.00 0.00 C ATOM 0 H TRP A 82 22.554 -12.990 -9.414 1.00 0.00 H new ATOM 0 HA TRP A 82 22.946 -14.905 -11.544 1.00 0.00 H new ATOM 0 HB2 TRP A 82 24.434 -12.922 -11.132 1.00 0.00 H new ATOM 0 HB3 TRP A 82 24.938 -13.652 -9.621 1.00 0.00 H new ATOM 0 HD1 TRP A 82 26.715 -15.531 -9.724 1.00 0.00 H new ATOM 0 HE1 TRP A 82 28.059 -16.737 -11.545 1.00 0.00 H new ATOM 0 HE3 TRP A 82 24.323 -13.627 -13.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 82 28.053 -16.869 -14.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 82 25.026 -14.327 -16.096 1.00 0.00 H new ATOM 0 HH2 TRP A 82 26.871 -15.960 -16.396 1.00 0.00 H new ATOM 768 N GLN A 83 23.984 -15.788 -8.516 1.00 0.00 N ATOM 769 CA GLN A 83 24.276 -16.946 -7.673 1.00 0.00 C ATOM 770 C GLN A 83 23.046 -17.833 -7.456 1.00 0.00 C ATOM 771 O GLN A 83 23.179 -19.054 -7.390 1.00 0.00 O ATOM 772 CB GLN A 83 24.827 -16.466 -6.325 1.00 0.00 C ATOM 773 CG GLN A 83 26.153 -15.725 -6.538 1.00 0.00 C ATOM 774 CD GLN A 83 26.844 -15.435 -5.208 1.00 0.00 C ATOM 775 OE1 GLN A 83 26.228 -15.520 -4.148 1.00 0.00 O ATOM 776 NE2 GLN A 83 28.131 -15.089 -5.265 1.00 0.00 N ATOM 0 H GLN A 83 24.279 -14.898 -8.113 1.00 0.00 H new ATOM 0 HA GLN A 83 25.020 -17.555 -8.187 1.00 0.00 H new ATOM 0 HB2 GLN A 83 24.106 -15.807 -5.841 1.00 0.00 H new ATOM 0 HB3 GLN A 83 24.978 -17.316 -5.660 1.00 0.00 H new ATOM 0 HG2 GLN A 83 26.810 -16.324 -7.169 1.00 0.00 H new ATOM 0 HG3 GLN A 83 25.969 -14.790 -7.067 1.00 0.00 H new ATOM 0 HE21 GLN A 83 28.604 -15.031 -6.167 1.00 0.00 H new ATOM 0 HE22 GLN A 83 28.642 -14.883 -4.407 1.00 0.00 H new ATOM 785 N LYS A 84 21.858 -17.233 -7.327 1.00 0.00 N ATOM 786 CA LYS A 84 20.644 -17.992 -7.048 1.00 0.00 C ATOM 787 C LYS A 84 20.011 -18.552 -8.333 1.00 0.00 C ATOM 788 O LYS A 84 19.129 -19.405 -8.242 1.00 0.00 O ATOM 789 CB LYS A 84 19.652 -17.094 -6.296 1.00 0.00 C ATOM 790 CG LYS A 84 18.803 -17.935 -5.341 1.00 0.00 C ATOM 791 CD LYS A 84 17.874 -17.015 -4.543 1.00 0.00 C ATOM 792 CE LYS A 84 16.960 -17.848 -3.636 1.00 0.00 C ATOM 793 NZ LYS A 84 17.732 -18.552 -2.595 1.00 0.00 N ATOM 0 H LYS A 84 21.716 -16.227 -7.412 1.00 0.00 H new ATOM 0 HA LYS A 84 20.905 -18.849 -6.427 1.00 0.00 H new ATOM 0 HB2 LYS A 84 20.192 -16.330 -5.738 1.00 0.00 H new ATOM 0 HB3 LYS A 84 19.008 -16.575 -7.006 1.00 0.00 H new ATOM 0 HG2 LYS A 84 18.218 -18.663 -5.902 1.00 0.00 H new ATOM 0 HG3 LYS A 84 19.446 -18.497 -4.664 1.00 0.00 H new ATOM 0 HD2 LYS A 84 18.463 -16.323 -3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 84 17.273 -16.413 -5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 84 16.221 -17.199 -3.167 1.00 0.00 H new ATOM 0 HE3 LYS A 84 16.411 -18.573 -4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 17.079 -18.967 -1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 18.297 -19.307 -3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 18.365 -17.879 -2.117 1.00 0.00 H new ATOM 807 N VAL A 85 20.442 -18.084 -9.524 1.00 0.00 N ATOM 808 CA VAL A 85 19.870 -18.561 -10.787 1.00 0.00 C ATOM 809 C VAL A 85 20.979 -18.837 -11.820 1.00 0.00 C ATOM 810 O VAL A 85 21.283 -19.998 -12.090 1.00 0.00 O ATOM 811 CB VAL A 85 18.839 -17.545 -11.322 1.00 0.00 C ATOM 812 CG1 VAL A 85 17.978 -18.210 -12.399 1.00 0.00 C ATOM 813 CG2 VAL A 85 17.932 -17.051 -10.184 1.00 0.00 C ATOM 0 H VAL A 85 21.176 -17.384 -9.630 1.00 0.00 H new ATOM 0 HA VAL A 85 19.353 -19.503 -10.605 1.00 0.00 H new ATOM 0 HB VAL A 85 19.373 -16.694 -11.745 1.00 0.00 H new ATOM 0 HG11 VAL A 85 17.250 -17.492 -12.777 1.00 0.00 H new ATOM 0 HG12 VAL A 85 18.615 -18.546 -13.217 1.00 0.00 H new ATOM 0 HG13 VAL A 85 17.456 -19.065 -11.970 1.00 0.00 H new ATOM 0 HG21 VAL A 85 17.211 -16.335 -10.578 1.00 0.00 H new ATOM 0 HG22 VAL A 85 17.402 -17.898 -9.748 1.00 0.00 H new ATOM 0 HG23 VAL A 85 18.539 -16.569 -9.418 1.00 0.00 H new ATOM 823 N LEU A 86 21.581 -17.783 -12.406 1.00 0.00 N ATOM 824 CA LEU A 86 22.630 -17.961 -13.414 1.00 0.00 C ATOM 825 C LEU A 86 23.907 -18.465 -12.749 1.00 0.00 C ATOM 826 O LEU A 86 24.649 -17.685 -12.161 1.00 0.00 O ATOM 827 CB LEU A 86 22.941 -16.634 -14.135 1.00 0.00 C ATOM 828 CG LEU A 86 21.801 -16.160 -15.057 1.00 0.00 C ATOM 829 CD1 LEU A 86 21.232 -17.325 -15.867 1.00 0.00 C ATOM 830 CD2 LEU A 86 20.695 -15.498 -14.238 1.00 0.00 C ATOM 0 H LEU A 86 21.357 -16.810 -12.197 1.00 0.00 H new ATOM 0 HA LEU A 86 22.270 -18.686 -14.144 1.00 0.00 H new ATOM 0 HB2 LEU A 86 23.142 -15.863 -13.391 1.00 0.00 H new ATOM 0 HB3 LEU A 86 23.850 -16.753 -14.724 1.00 0.00 H new ATOM 0 HG LEU A 86 22.211 -15.428 -15.753 1.00 0.00 H new ATOM 0 HD11 LEU A 86 20.429 -16.964 -16.509 1.00 0.00 H new ATOM 0 HD12 LEU A 86 22.020 -17.760 -16.481 1.00 0.00 H new ATOM 0 HD13 LEU A 86 20.840 -18.083 -15.189 1.00 0.00 H new ATOM 0 HD21 LEU A 86 19.897 -15.169 -14.903 1.00 0.00 H new ATOM 0 HD22 LEU A 86 20.296 -16.214 -13.520 1.00 0.00 H new ATOM 0 HD23 LEU A 86 21.102 -14.638 -13.706 1.00 0.00 H new