USER MOD reduce.3.24.130724 H: found=0, std=0, add=619, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 617 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 31 CYS SG : rot -125:sc= 1.83 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 1.15 K(o=6.1,f=-5.3!) USER MOD Set 1.3: A 56 CYS SG : rot 150:sc= 1.58 USER MOD Set 1.4: A 59 CYS SG : rot -31:sc= 1.38 USER MOD Set 1.5: A 63 TYR OH : rot 41:sc= 0.155 USER MOD Single : A 1 MET CE :methyl -163:sc= -0.0519 (180deg=-0.41) USER MOD Single : A 1 MET N :NH3+ -125:sc= 0.119 (180deg=-0.169) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.176 F(o=-0.89,f=-0.18) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 58:sc= 1.3 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -0.0549 X(o=-0.055,f=-0.00067) USER MOD Single : A 51 THR OG1 : rot 116:sc= 0.338 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= 0.504 K(o=0.5,f=-4.4!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 HIS : no HD1:sc= -0.297 K(o=-0.3,f=-0.94) USER MOD Single : A 76 HIS : no HD1:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 77 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 78 HIS : no HE2:sc= 1.07 K(o=1.1,f=-4.9!) USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 80 HIS : no HD1:sc= -0.0796 X(o=-0.08,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 17.106 5.673 -46.058 1.00 0.00 N ATOM 2 CA MET A 1 16.800 6.755 -45.094 1.00 0.00 C ATOM 3 C MET A 1 16.220 6.163 -43.816 1.00 0.00 C ATOM 4 O MET A 1 16.095 4.944 -43.694 1.00 0.00 O ATOM 5 CB MET A 1 15.810 7.756 -45.704 1.00 0.00 C ATOM 6 CG MET A 1 16.329 8.453 -46.953 1.00 0.00 C ATOM 7 SD MET A 1 17.809 9.440 -46.649 1.00 0.00 S ATOM 8 CE MET A 1 17.168 10.686 -45.532 1.00 0.00 C ATOM 0 H1 MET A 1 18.103 5.737 -46.347 1.00 0.00 H new ATOM 0 H2 MET A 1 16.934 4.750 -45.610 1.00 0.00 H new ATOM 0 H3 MET A 1 16.496 5.771 -46.895 1.00 0.00 H new ATOM 0 HA MET A 1 17.725 7.282 -44.858 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.885 7.234 -45.949 1.00 0.00 H new ATOM 0 HB3 MET A 1 15.562 8.509 -44.956 1.00 0.00 H new ATOM 0 HG2 MET A 1 16.548 7.705 -47.715 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.546 9.097 -47.355 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.859 11.528 -45.491 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.197 11.030 -45.889 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.057 10.259 -44.535 1.00 0.00 H new ATOM 20 N ARG A 2 15.859 7.016 -42.865 1.00 0.00 N ATOM 21 CA ARG A 2 15.364 6.539 -41.581 1.00 0.00 C ATOM 22 C ARG A 2 13.906 6.906 -41.357 1.00 0.00 C ATOM 23 O ARG A 2 13.577 8.049 -41.035 1.00 0.00 O ATOM 24 CB ARG A 2 16.222 7.071 -40.433 1.00 0.00 C ATOM 25 CG ARG A 2 17.615 6.470 -40.402 1.00 0.00 C ATOM 26 CD ARG A 2 17.557 4.951 -40.386 1.00 0.00 C ATOM 27 NE ARG A 2 18.889 4.358 -40.367 1.00 0.00 N ATOM 28 CZ ARG A 2 19.196 3.184 -40.912 1.00 0.00 C ATOM 29 NH1 ARG A 2 18.267 2.471 -41.541 1.00 0.00 N ATOM 30 NH2 ARG A 2 20.436 2.724 -40.833 1.00 0.00 N ATOM 0 H ARG A 2 15.899 8.031 -42.957 1.00 0.00 H new ATOM 0 HA ARG A 2 15.433 5.451 -41.601 1.00 0.00 H new ATOM 0 HB2 ARG A 2 16.302 8.155 -40.519 1.00 0.00 H new ATOM 0 HB3 ARG A 2 15.722 6.863 -39.487 1.00 0.00 H new ATOM 0 HG2 ARG A 2 18.179 6.806 -41.272 1.00 0.00 H new ATOM 0 HG3 ARG A 2 18.148 6.826 -39.520 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.998 4.618 -39.511 1.00 0.00 H new ATOM 0 HD3 ARG A 2 17.015 4.599 -41.264 1.00 0.00 H new ATOM 0 HE ARG A 2 19.635 4.878 -39.905 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.312 2.823 -41.608 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.509 1.572 -41.957 1.00 0.00 H new ATOM 0 HH21 ARG A 2 21.153 3.270 -40.355 1.00 0.00 H new ATOM 0 HH22 ARG A 2 20.674 1.824 -41.250 1.00 0.00 H new ATOM 44 N ARG A 3 13.044 5.924 -41.558 1.00 0.00 N ATOM 45 CA ARG A 3 11.632 6.038 -41.225 1.00 0.00 C ATOM 46 C ARG A 3 11.083 4.668 -40.848 1.00 0.00 C ATOM 47 O ARG A 3 10.688 3.887 -41.710 1.00 0.00 O ATOM 48 CB ARG A 3 10.818 6.642 -42.379 1.00 0.00 C ATOM 49 CG ARG A 3 11.149 6.072 -43.751 1.00 0.00 C ATOM 50 CD ARG A 3 9.916 5.997 -44.638 1.00 0.00 C ATOM 51 NE ARG A 3 9.154 7.247 -44.660 1.00 0.00 N ATOM 52 CZ ARG A 3 8.086 7.448 -45.431 1.00 0.00 C ATOM 53 NH1 ARG A 3 7.682 6.517 -46.285 1.00 0.00 N ATOM 54 NH2 ARG A 3 7.412 8.585 -45.348 1.00 0.00 N ATOM 0 H ARG A 3 13.303 5.022 -41.958 1.00 0.00 H new ATOM 0 HA ARG A 3 11.539 6.715 -40.376 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.758 6.485 -42.180 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.982 7.719 -42.398 1.00 0.00 H new ATOM 0 HG2 ARG A 3 11.906 6.693 -44.231 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.578 5.076 -43.638 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.220 5.745 -45.654 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.272 5.190 -44.288 1.00 0.00 H new ATOM 0 HE ARG A 3 9.458 8.007 -44.051 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.190 5.636 -46.357 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.863 6.682 -46.870 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.710 9.308 -44.693 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.595 8.738 -45.939 1.00 0.00 H new ATOM 68 N GLN A 4 11.098 4.365 -39.558 1.00 0.00 N ATOM 69 CA GLN A 4 10.622 3.078 -39.081 1.00 0.00 C ATOM 70 C GLN A 4 9.122 3.151 -38.824 1.00 0.00 C ATOM 71 O GLN A 4 8.671 3.929 -37.983 1.00 0.00 O ATOM 72 CB GLN A 4 11.356 2.668 -37.802 1.00 0.00 C ATOM 73 CG GLN A 4 11.327 1.171 -37.542 1.00 0.00 C ATOM 74 CD GLN A 4 11.902 0.805 -36.190 1.00 0.00 C ATOM 75 OE1 GLN A 4 11.034 0.670 -35.204 1.00 0.00 O flip ATOM 76 NE2 GLN A 4 13.111 0.614 -36.044 1.00 0.00 N flip ATOM 0 H GLN A 4 11.434 4.991 -38.826 1.00 0.00 H new ATOM 0 HA GLN A 4 10.822 2.326 -39.844 1.00 0.00 H new ATOM 0 HB2 GLN A 4 12.393 2.998 -37.865 1.00 0.00 H new ATOM 0 HB3 GLN A 4 10.908 3.185 -36.953 1.00 0.00 H new ATOM 0 HG2 GLN A 4 10.299 0.815 -37.604 1.00 0.00 H new ATOM 0 HG3 GLN A 4 11.889 0.659 -38.323 1.00 0.00 H new ATOM 0 HE21 GLN A 4 13.745 0.730 -36.835 1.00 0.00 H new ATOM 0 HE22 GLN A 4 13.478 0.340 -35.133 1.00 0.00 H new ATOM 85 N PRO A 5 8.334 2.356 -39.561 1.00 0.00 N ATOM 86 CA PRO A 5 6.872 2.360 -39.450 1.00 0.00 C ATOM 87 C PRO A 5 6.389 1.931 -38.069 1.00 0.00 C ATOM 88 O PRO A 5 6.500 0.763 -37.686 1.00 0.00 O ATOM 89 CB PRO A 5 6.420 1.355 -40.518 1.00 0.00 C ATOM 90 CG PRO A 5 7.614 0.504 -40.779 1.00 0.00 C ATOM 91 CD PRO A 5 8.807 1.390 -40.565 1.00 0.00 C ATOM 0 HA PRO A 5 6.461 3.360 -39.593 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.579 0.757 -40.166 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.092 1.864 -41.425 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.638 -0.352 -40.105 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.598 0.110 -41.795 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.668 0.826 -40.206 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.112 1.885 -41.487 1.00 0.00 H new ATOM 99 N LYS A 6 5.875 2.890 -37.317 1.00 0.00 N ATOM 100 CA LYS A 6 5.324 2.626 -36.000 1.00 0.00 C ATOM 101 C LYS A 6 3.940 3.252 -35.879 1.00 0.00 C ATOM 102 O LYS A 6 3.801 4.443 -35.610 1.00 0.00 O ATOM 103 CB LYS A 6 6.267 3.148 -34.909 1.00 0.00 C ATOM 104 CG LYS A 6 7.450 2.231 -34.651 1.00 0.00 C ATOM 105 CD LYS A 6 8.720 3.005 -34.339 1.00 0.00 C ATOM 106 CE LYS A 6 8.587 3.878 -33.099 1.00 0.00 C ATOM 107 NZ LYS A 6 9.845 4.623 -32.819 1.00 0.00 N ATOM 0 H LYS A 6 5.828 3.869 -37.601 1.00 0.00 H new ATOM 0 HA LYS A 6 5.225 1.549 -35.866 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.635 4.133 -35.197 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.706 3.275 -33.983 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.218 1.567 -33.818 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.616 1.601 -35.525 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.542 2.304 -34.198 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.978 3.631 -35.193 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.768 4.584 -33.236 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.332 3.256 -32.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.720 5.208 -31.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.621 3.948 -32.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.074 5.234 -33.629 1.00 0.00 H new ATOM 121 N THR A 7 2.925 2.441 -36.129 1.00 0.00 N ATOM 122 CA THR A 7 1.549 2.898 -36.095 1.00 0.00 C ATOM 123 C THR A 7 0.774 2.175 -35.000 1.00 0.00 C ATOM 124 O THR A 7 0.835 0.951 -34.899 1.00 0.00 O ATOM 125 CB THR A 7 0.860 2.641 -37.451 1.00 0.00 C ATOM 126 OG1 THR A 7 1.703 3.095 -38.519 1.00 0.00 O ATOM 127 CG2 THR A 7 -0.487 3.349 -37.527 1.00 0.00 C ATOM 0 H THR A 7 3.032 1.453 -36.360 1.00 0.00 H new ATOM 0 HA THR A 7 1.556 3.968 -35.889 1.00 0.00 H new ATOM 0 HB THR A 7 0.690 1.569 -37.547 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.262 2.928 -39.378 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.949 3.150 -38.494 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.136 2.982 -36.732 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.341 4.423 -37.409 1.00 0.00 H new ATOM 135 N ARG A 8 0.054 2.923 -34.181 1.00 0.00 N ATOM 136 CA ARG A 8 -0.772 2.317 -33.150 1.00 0.00 C ATOM 137 C ARG A 8 -2.225 2.312 -33.599 1.00 0.00 C ATOM 138 O ARG A 8 -2.903 3.341 -33.557 1.00 0.00 O ATOM 139 CB ARG A 8 -0.620 3.053 -31.814 1.00 0.00 C ATOM 140 CG ARG A 8 -1.219 2.302 -30.632 1.00 0.00 C ATOM 141 CD ARG A 8 -2.474 2.976 -30.097 1.00 0.00 C ATOM 142 NE ARG A 8 -2.175 4.229 -29.403 1.00 0.00 N ATOM 143 CZ ARG A 8 -2.303 4.403 -28.084 1.00 0.00 C ATOM 144 NH1 ARG A 8 -2.692 3.396 -27.307 1.00 0.00 N ATOM 145 NH2 ARG A 8 -2.032 5.585 -27.543 1.00 0.00 N ATOM 0 H ARG A 8 0.024 3.942 -34.209 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.441 1.290 -32.997 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.439 3.228 -31.624 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.096 4.031 -31.891 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.458 1.283 -30.935 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.478 2.233 -29.835 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.158 3.174 -30.922 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.986 2.298 -29.414 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.849 5.019 -29.960 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.895 2.484 -27.717 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.788 3.535 -26.301 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.727 6.358 -28.134 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.129 5.720 -26.537 1.00 0.00 H new ATOM 159 N GLN A 9 -2.686 1.154 -34.046 1.00 0.00 N ATOM 160 CA GLN A 9 -4.032 1.018 -34.572 1.00 0.00 C ATOM 161 C GLN A 9 -4.974 0.514 -33.491 1.00 0.00 C ATOM 162 O GLN A 9 -4.877 -0.633 -33.051 1.00 0.00 O ATOM 163 CB GLN A 9 -4.051 0.060 -35.766 1.00 0.00 C ATOM 164 CG GLN A 9 -5.436 -0.142 -36.360 1.00 0.00 C ATOM 165 CD GLN A 9 -5.466 -1.204 -37.441 1.00 0.00 C ATOM 166 OE1 GLN A 9 -4.484 -1.414 -38.157 1.00 0.00 O ATOM 167 NE2 GLN A 9 -6.593 -1.887 -37.564 1.00 0.00 N ATOM 0 H GLN A 9 -2.143 0.291 -34.054 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.367 2.000 -34.906 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.385 0.443 -36.539 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.654 -0.906 -35.453 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.129 -0.420 -35.566 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.789 0.802 -36.775 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.383 -1.682 -36.952 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.672 -2.618 -38.271 1.00 0.00 H new ATOM 176 N GLU A 10 -5.872 1.377 -33.061 1.00 0.00 N ATOM 177 CA GLU A 10 -6.864 1.007 -32.073 1.00 0.00 C ATOM 178 C GLU A 10 -8.256 1.376 -32.558 1.00 0.00 C ATOM 179 O GLU A 10 -8.637 2.547 -32.574 1.00 0.00 O ATOM 180 CB GLU A 10 -6.575 1.669 -30.722 1.00 0.00 C ATOM 181 CG GLU A 10 -7.611 1.331 -29.663 1.00 0.00 C ATOM 182 CD GLU A 10 -7.236 1.837 -28.286 1.00 0.00 C ATOM 183 OE1 GLU A 10 -7.477 3.026 -27.994 1.00 0.00 O ATOM 184 OE2 GLU A 10 -6.711 1.040 -27.482 1.00 0.00 O ATOM 0 H GLU A 10 -5.935 2.343 -33.382 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.815 -0.073 -31.934 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.591 1.356 -30.373 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.537 2.750 -30.854 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.571 1.759 -29.952 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.743 0.250 -29.623 1.00 0.00 H new ATOM 191 N SER A 11 -8.992 0.371 -32.988 1.00 0.00 N ATOM 192 CA SER A 11 -10.379 0.540 -33.365 1.00 0.00 C ATOM 193 C SER A 11 -11.237 -0.359 -32.484 1.00 0.00 C ATOM 194 O SER A 11 -11.555 -1.495 -32.844 1.00 0.00 O ATOM 195 CB SER A 11 -10.566 0.210 -34.846 1.00 0.00 C ATOM 196 OG SER A 11 -9.638 0.938 -35.640 1.00 0.00 O ATOM 0 H SER A 11 -8.646 -0.583 -33.085 1.00 0.00 H new ATOM 0 HA SER A 11 -10.685 1.576 -33.219 1.00 0.00 H new ATOM 0 HB2 SER A 11 -10.430 -0.860 -35.006 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.584 0.451 -35.153 1.00 0.00 H new ATOM 0 HG SER A 11 -9.770 0.714 -36.585 1.00 0.00 H new ATOM 202 N ALA A 12 -11.572 0.147 -31.306 1.00 0.00 N ATOM 203 CA ALA A 12 -12.225 -0.658 -30.287 1.00 0.00 C ATOM 204 C ALA A 12 -13.708 -0.833 -30.574 1.00 0.00 C ATOM 205 O ALA A 12 -14.467 0.136 -30.606 1.00 0.00 O ATOM 206 CB ALA A 12 -12.012 -0.042 -28.917 1.00 0.00 C ATOM 0 H ALA A 12 -11.401 1.115 -31.033 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.772 -1.649 -30.303 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -12.506 -0.654 -28.162 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -10.944 0.008 -28.702 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.432 0.963 -28.901 1.00 0.00 H new ATOM 212 N ARG A 13 -14.102 -2.079 -30.791 1.00 0.00 N ATOM 213 CA ARG A 13 -15.490 -2.419 -31.063 1.00 0.00 C ATOM 214 C ARG A 13 -16.320 -2.355 -29.784 1.00 0.00 C ATOM 215 O ARG A 13 -17.425 -1.806 -29.772 1.00 0.00 O ATOM 216 CB ARG A 13 -15.570 -3.814 -31.688 1.00 0.00 C ATOM 217 CG ARG A 13 -16.981 -4.354 -31.821 1.00 0.00 C ATOM 218 CD ARG A 13 -16.989 -5.702 -32.524 1.00 0.00 C ATOM 219 NE ARG A 13 -18.308 -6.320 -32.499 1.00 0.00 N ATOM 220 CZ ARG A 13 -18.870 -6.923 -33.545 1.00 0.00 C ATOM 221 NH1 ARG A 13 -18.271 -6.912 -34.733 1.00 0.00 N ATOM 222 NH2 ARG A 13 -20.046 -7.521 -33.415 1.00 0.00 N ATOM 0 H ARG A 13 -13.471 -2.880 -30.784 1.00 0.00 H new ATOM 0 HA ARG A 13 -15.898 -1.694 -31.767 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -15.109 -3.785 -32.675 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -14.984 -4.505 -31.083 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.430 -4.453 -30.833 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.593 -3.646 -32.379 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.668 -5.574 -33.558 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -16.268 -6.365 -32.046 1.00 0.00 H new ATOM 0 HE ARG A 13 -18.834 -6.289 -31.626 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -17.374 -6.439 -34.848 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -18.708 -7.376 -35.529 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -20.522 -7.520 -32.513 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -20.475 -7.982 -34.217 1.00 0.00 H new ATOM 236 N MET A 14 -15.788 -2.915 -28.706 1.00 0.00 N ATOM 237 CA MET A 14 -16.475 -2.886 -27.427 1.00 0.00 C ATOM 238 C MET A 14 -15.513 -2.452 -26.330 1.00 0.00 C ATOM 239 O MET A 14 -14.776 -3.265 -25.771 1.00 0.00 O ATOM 240 CB MET A 14 -17.079 -4.257 -27.112 1.00 0.00 C ATOM 241 CG MET A 14 -18.002 -4.251 -25.903 1.00 0.00 C ATOM 242 SD MET A 14 -18.816 -5.838 -25.643 1.00 0.00 S ATOM 243 CE MET A 14 -19.919 -5.432 -24.290 1.00 0.00 C ATOM 0 H MET A 14 -14.887 -3.392 -28.694 1.00 0.00 H new ATOM 0 HA MET A 14 -17.289 -2.163 -27.479 1.00 0.00 H new ATOM 0 HB2 MET A 14 -17.635 -4.609 -27.981 1.00 0.00 H new ATOM 0 HB3 MET A 14 -16.272 -4.970 -26.940 1.00 0.00 H new ATOM 0 HG2 MET A 14 -17.428 -3.992 -25.014 1.00 0.00 H new ATOM 0 HG3 MET A 14 -18.758 -3.476 -26.032 1.00 0.00 H new ATOM 0 HE1 MET A 14 -20.495 -6.315 -24.012 1.00 0.00 H new ATOM 0 HE2 MET A 14 -19.335 -5.095 -23.433 1.00 0.00 H new ATOM 0 HE3 MET A 14 -20.599 -4.638 -24.600 1.00 0.00 H new ATOM 253 N SER A 15 -15.501 -1.158 -26.055 1.00 0.00 N ATOM 254 CA SER A 15 -14.603 -0.597 -25.061 1.00 0.00 C ATOM 255 C SER A 15 -15.202 -0.694 -23.661 1.00 0.00 C ATOM 256 O SER A 15 -16.050 0.115 -23.283 1.00 0.00 O ATOM 257 CB SER A 15 -14.326 0.861 -25.402 1.00 0.00 C ATOM 258 OG SER A 15 -14.083 1.014 -26.785 1.00 0.00 O ATOM 0 H SER A 15 -16.106 -0.474 -26.509 1.00 0.00 H new ATOM 0 HA SER A 15 -13.673 -1.166 -25.071 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.176 1.476 -25.107 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.465 1.215 -24.835 1.00 0.00 H new ATOM 0 HG SER A 15 -13.909 1.958 -26.984 1.00 0.00 H new ATOM 264 N ILE A 16 -14.771 -1.687 -22.901 1.00 0.00 N ATOM 265 CA ILE A 16 -15.253 -1.860 -21.539 1.00 0.00 C ATOM 266 C ILE A 16 -14.175 -1.425 -20.555 1.00 0.00 C ATOM 267 O ILE A 16 -13.006 -1.279 -20.923 1.00 0.00 O ATOM 268 CB ILE A 16 -15.640 -3.328 -21.236 1.00 0.00 C ATOM 269 CG1 ILE A 16 -16.203 -4.008 -22.487 1.00 0.00 C ATOM 270 CG2 ILE A 16 -16.662 -3.384 -20.105 1.00 0.00 C ATOM 271 CD1 ILE A 16 -16.518 -5.476 -22.292 1.00 0.00 C ATOM 0 H ILE A 16 -14.090 -2.384 -23.202 1.00 0.00 H new ATOM 0 HA ILE A 16 -16.146 -1.244 -21.432 1.00 0.00 H new ATOM 0 HB ILE A 16 -14.741 -3.861 -20.926 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -17.110 -3.489 -22.795 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -15.485 -3.904 -23.300 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -16.925 -4.422 -19.903 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -16.236 -2.936 -19.207 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -17.557 -2.833 -20.396 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -16.912 -5.890 -23.220 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -15.609 -6.009 -22.014 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -17.260 -5.587 -21.501 1.00 0.00 H new ATOM 283 N GLU A 17 -14.570 -1.218 -19.316 1.00 0.00 N ATOM 284 CA GLU A 17 -13.644 -0.828 -18.272 1.00 0.00 C ATOM 285 C GLU A 17 -14.218 -1.194 -16.913 1.00 0.00 C ATOM 286 O GLU A 17 -15.383 -0.913 -16.628 1.00 0.00 O ATOM 287 CB GLU A 17 -13.341 0.673 -18.338 1.00 0.00 C ATOM 288 CG GLU A 17 -14.564 1.566 -18.197 1.00 0.00 C ATOM 289 CD GLU A 17 -14.239 3.033 -18.382 1.00 0.00 C ATOM 290 OE1 GLU A 17 -13.672 3.647 -17.457 1.00 0.00 O ATOM 291 OE2 GLU A 17 -14.544 3.580 -19.463 1.00 0.00 O ATOM 0 H GLU A 17 -15.537 -1.315 -19.005 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.707 -1.365 -18.421 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.630 0.923 -17.550 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.854 0.892 -19.288 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -15.313 1.268 -18.931 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -15.006 1.417 -17.212 1.00 0.00 H new ATOM 298 N ALA A 18 -13.408 -1.843 -16.092 1.00 0.00 N ATOM 299 CA ALA A 18 -13.829 -2.250 -14.756 1.00 0.00 C ATOM 300 C ALA A 18 -12.621 -2.451 -13.848 1.00 0.00 C ATOM 301 O ALA A 18 -12.298 -3.573 -13.460 1.00 0.00 O ATOM 302 CB ALA A 18 -14.668 -3.520 -14.818 1.00 0.00 C ATOM 0 H ALA A 18 -12.450 -2.102 -16.327 1.00 0.00 H new ATOM 0 HA ALA A 18 -14.444 -1.454 -14.337 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -14.971 -3.805 -13.811 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -15.554 -3.341 -15.427 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -14.080 -4.323 -15.261 1.00 0.00 H new ATOM 308 N PRO A 19 -11.916 -1.363 -13.518 1.00 0.00 N ATOM 309 CA PRO A 19 -10.755 -1.417 -12.659 1.00 0.00 C ATOM 310 C PRO A 19 -11.121 -1.167 -11.199 1.00 0.00 C ATOM 311 O PRO A 19 -12.212 -0.678 -10.897 1.00 0.00 O ATOM 312 CB PRO A 19 -9.883 -0.281 -13.198 1.00 0.00 C ATOM 313 CG PRO A 19 -10.819 0.666 -13.901 1.00 0.00 C ATOM 314 CD PRO A 19 -12.181 0.011 -13.957 1.00 0.00 C ATOM 0 HA PRO A 19 -10.266 -2.391 -12.670 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -9.355 0.223 -12.388 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -9.126 -0.662 -13.884 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -10.873 1.616 -13.369 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -10.458 0.884 -14.906 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -12.895 0.511 -13.302 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.599 0.038 -14.963 1.00 0.00 H new ATOM 322 N GLU A 20 -10.216 -1.510 -10.299 1.00 0.00 N ATOM 323 CA GLU A 20 -10.414 -1.231 -8.888 1.00 0.00 C ATOM 324 C GLU A 20 -9.330 -0.287 -8.378 1.00 0.00 C ATOM 325 O GLU A 20 -8.275 -0.711 -7.911 1.00 0.00 O ATOM 326 CB GLU A 20 -10.466 -2.531 -8.069 1.00 0.00 C ATOM 327 CG GLU A 20 -9.322 -3.497 -8.346 1.00 0.00 C ATOM 328 CD GLU A 20 -9.402 -4.745 -7.495 1.00 0.00 C ATOM 329 OE1 GLU A 20 -9.018 -4.685 -6.309 1.00 0.00 O ATOM 330 OE2 GLU A 20 -9.844 -5.794 -8.005 1.00 0.00 O ATOM 0 H GLU A 20 -9.339 -1.981 -10.520 1.00 0.00 H new ATOM 0 HA GLU A 20 -11.377 -0.735 -8.764 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.463 -2.278 -7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.410 -3.037 -8.273 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.334 -3.777 -9.399 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.373 -2.994 -8.161 1.00 0.00 H new ATOM 337 N THR A 21 -9.581 1.004 -8.525 1.00 0.00 N ATOM 338 CA THR A 21 -8.649 2.010 -8.057 1.00 0.00 C ATOM 339 C THR A 21 -8.991 2.394 -6.628 1.00 0.00 C ATOM 340 O THR A 21 -10.050 2.960 -6.363 1.00 0.00 O ATOM 341 CB THR A 21 -8.683 3.266 -8.941 1.00 0.00 C ATOM 342 OG1 THR A 21 -8.754 2.883 -10.320 1.00 0.00 O ATOM 343 CG2 THR A 21 -7.447 4.119 -8.719 1.00 0.00 C ATOM 0 H THR A 21 -10.422 1.377 -8.965 1.00 0.00 H new ATOM 0 HA THR A 21 -7.646 1.586 -8.105 1.00 0.00 H new ATOM 0 HB THR A 21 -9.563 3.851 -8.672 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.777 3.686 -10.882 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.495 5.002 -9.356 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.401 4.427 -7.675 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.557 3.541 -8.967 1.00 0.00 H new ATOM 351 N VAL A 22 -8.102 2.067 -5.714 1.00 0.00 N ATOM 352 CA VAL A 22 -8.357 2.280 -4.302 1.00 0.00 C ATOM 353 C VAL A 22 -8.119 3.736 -3.931 1.00 0.00 C ATOM 354 O VAL A 22 -7.022 4.264 -4.111 1.00 0.00 O ATOM 355 CB VAL A 22 -7.472 1.370 -3.423 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.777 1.577 -1.946 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.664 -0.092 -3.810 1.00 0.00 C ATOM 0 H VAL A 22 -7.194 1.652 -5.923 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.401 2.025 -4.117 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.430 1.641 -3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.141 0.925 -1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.586 2.616 -1.677 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.823 1.339 -1.754 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.033 -0.721 -3.181 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.708 -0.371 -3.671 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.388 -0.231 -4.855 1.00 0.00 H new ATOM 367 N VAL A 23 -9.167 4.383 -3.439 1.00 0.00 N ATOM 368 CA VAL A 23 -9.071 5.759 -2.974 1.00 0.00 C ATOM 369 C VAL A 23 -8.528 5.777 -1.556 1.00 0.00 C ATOM 370 O VAL A 23 -9.154 5.263 -0.628 1.00 0.00 O ATOM 371 CB VAL A 23 -10.438 6.469 -3.010 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.309 7.929 -2.606 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.071 6.345 -4.386 1.00 0.00 C ATOM 0 H VAL A 23 -10.097 3.974 -3.352 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.397 6.294 -3.643 1.00 0.00 H new ATOM 0 HB VAL A 23 -11.090 5.979 -2.287 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.289 8.404 -2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.911 7.992 -1.593 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.634 8.439 -3.294 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.035 6.853 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.417 6.801 -5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.215 5.292 -4.627 1.00 0.00 H new ATOM 383 N VAL A 24 -7.362 6.366 -1.399 1.00 0.00 N ATOM 384 CA VAL A 24 -6.654 6.329 -0.131 1.00 0.00 C ATOM 385 C VAL A 24 -6.634 7.692 0.548 1.00 0.00 C ATOM 386 O VAL A 24 -6.716 8.735 -0.106 1.00 0.00 O ATOM 387 CB VAL A 24 -5.203 5.830 -0.306 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.187 4.383 -0.796 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.432 6.731 -1.264 1.00 0.00 C ATOM 0 H VAL A 24 -6.879 6.880 -2.136 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.199 5.629 0.502 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.711 5.868 0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.156 4.050 -0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.693 3.747 -0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.700 4.318 -1.755 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.413 6.360 -1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.923 6.732 -2.237 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.409 7.747 -0.869 1.00 0.00 H new ATOM 399 N SER A 25 -6.535 7.666 1.866 1.00 0.00 N ATOM 400 CA SER A 25 -6.434 8.876 2.654 1.00 0.00 C ATOM 401 C SER A 25 -5.044 8.938 3.287 1.00 0.00 C ATOM 402 O SER A 25 -4.744 9.811 4.104 1.00 0.00 O ATOM 403 CB SER A 25 -7.529 8.880 3.726 1.00 0.00 C ATOM 404 OG SER A 25 -7.639 10.140 4.362 1.00 0.00 O ATOM 0 H SER A 25 -6.523 6.807 2.416 1.00 0.00 H new ATOM 0 HA SER A 25 -6.572 9.754 2.023 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.484 8.618 3.271 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.311 8.115 4.471 1.00 0.00 H new ATOM 0 HG SER A 25 -7.831 10.829 3.692 1.00 0.00 H new ATOM 410 N THR A 26 -4.200 7.997 2.886 1.00 0.00 N ATOM 411 CA THR A 26 -2.853 7.881 3.418 1.00 0.00 C ATOM 412 C THR A 26 -1.838 7.809 2.277 1.00 0.00 C ATOM 413 O THR A 26 -2.024 7.059 1.323 1.00 0.00 O ATOM 414 CB THR A 26 -2.728 6.620 4.300 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.862 6.531 5.176 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.451 6.655 5.125 1.00 0.00 C ATOM 0 H THR A 26 -4.431 7.294 2.184 1.00 0.00 H new ATOM 0 HA THR A 26 -2.648 8.762 4.026 1.00 0.00 H new ATOM 0 HB THR A 26 -2.693 5.747 3.648 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.782 5.729 5.734 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.388 5.755 5.737 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.589 6.702 4.459 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.459 7.533 5.771 1.00 0.00 H new ATOM 424 N TRP A 27 -0.773 8.596 2.377 1.00 0.00 N ATOM 425 CA TRP A 27 0.248 8.636 1.336 1.00 0.00 C ATOM 426 C TRP A 27 1.207 7.452 1.457 1.00 0.00 C ATOM 427 O TRP A 27 1.886 7.081 0.502 1.00 0.00 O ATOM 428 CB TRP A 27 1.019 9.952 1.419 1.00 0.00 C ATOM 429 CG TRP A 27 0.149 11.161 1.233 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.462 11.890 2.215 1.00 0.00 C ATOM 431 CD2 TRP A 27 -0.209 11.782 -0.010 1.00 0.00 C ATOM 432 NE1 TRP A 27 -1.175 12.925 1.659 1.00 0.00 N ATOM 433 CE2 TRP A 27 -1.040 12.879 0.297 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.085 11.517 -1.350 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.569 13.710 -0.686 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.445 12.343 -2.326 1.00 0.00 C ATOM 437 CH2 TRP A 27 -1.264 13.427 -1.989 1.00 0.00 C ATOM 0 H TRP A 27 -0.594 9.215 3.168 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.246 8.568 0.367 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.514 10.015 2.388 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.801 9.955 0.660 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.394 11.683 3.273 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.717 13.616 2.177 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.715 10.682 -1.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.198 14.549 -0.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.223 12.148 -3.365 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.663 14.053 -2.774 1.00 0.00 H new ATOM 448 N LYS A 28 1.265 6.875 2.645 1.00 0.00 N ATOM 449 CA LYS A 28 2.088 5.699 2.886 1.00 0.00 C ATOM 450 C LYS A 28 1.215 4.448 2.909 1.00 0.00 C ATOM 451 O LYS A 28 0.504 4.197 3.882 1.00 0.00 O ATOM 452 CB LYS A 28 2.843 5.844 4.210 1.00 0.00 C ATOM 453 CG LYS A 28 3.948 6.893 4.177 1.00 0.00 C ATOM 454 CD LYS A 28 5.196 6.375 3.475 1.00 0.00 C ATOM 455 CE LYS A 28 5.803 5.200 4.230 1.00 0.00 C ATOM 456 NZ LYS A 28 7.071 4.723 3.620 1.00 0.00 N ATOM 0 H LYS A 28 0.750 7.203 3.462 1.00 0.00 H new ATOM 0 HA LYS A 28 2.816 5.606 2.080 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.133 6.102 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.277 4.881 4.477 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.587 7.786 3.666 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.200 7.189 5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.945 6.068 2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.930 7.177 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.989 5.494 5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.086 4.380 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.442 3.923 4.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.892 4.416 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.768 5.495 3.618 1.00 0.00 H new ATOM 470 N VAL A 29 1.259 3.676 1.835 1.00 0.00 N ATOM 471 CA VAL A 29 0.397 2.515 1.707 1.00 0.00 C ATOM 472 C VAL A 29 1.191 1.223 1.818 1.00 0.00 C ATOM 473 O VAL A 29 2.377 1.179 1.481 1.00 0.00 O ATOM 474 CB VAL A 29 -0.376 2.530 0.373 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.399 3.657 0.360 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.579 2.654 -0.805 1.00 0.00 C ATOM 0 H VAL A 29 1.881 3.833 1.042 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.319 2.562 2.527 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.908 1.584 0.277 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.934 3.651 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.107 3.515 1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.889 4.613 0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.010 2.662 -1.735 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.146 3.581 -0.718 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.266 1.808 -0.807 1.00 0.00 H new ATOM 486 N ALA A 30 0.530 0.178 2.295 1.00 0.00 N ATOM 487 CA ALA A 30 1.141 -1.132 2.408 1.00 0.00 C ATOM 488 C ALA A 30 0.349 -2.140 1.584 1.00 0.00 C ATOM 489 O ALA A 30 -0.799 -2.447 1.902 1.00 0.00 O ATOM 490 CB ALA A 30 1.214 -1.569 3.863 1.00 0.00 C ATOM 0 H ALA A 30 -0.439 0.217 2.612 1.00 0.00 H new ATOM 0 HA ALA A 30 2.159 -1.080 2.023 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.676 -2.554 3.924 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.810 -0.853 4.428 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.208 -1.613 4.281 1.00 0.00 H new ATOM 496 N CYS A 31 0.952 -2.636 0.518 1.00 0.00 N ATOM 497 CA CYS A 31 0.282 -3.584 -0.363 1.00 0.00 C ATOM 498 C CYS A 31 0.755 -4.994 -0.053 1.00 0.00 C ATOM 499 O CYS A 31 1.894 -5.184 0.360 1.00 0.00 O ATOM 500 CB CYS A 31 0.568 -3.234 -1.825 1.00 0.00 C ATOM 501 SG CYS A 31 -0.375 -4.201 -3.030 1.00 0.00 S ATOM 0 H CYS A 31 1.904 -2.400 0.239 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.794 -3.529 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.354 -2.177 -1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.631 -3.376 -2.017 1.00 0.00 H new ATOM 0 HG CYS A 31 0.442 -4.763 -3.870 1.00 0.00 H new ATOM 507 N ASP A 32 -0.115 -5.975 -0.249 1.00 0.00 N ATOM 508 CA ASP A 32 0.209 -7.363 0.082 1.00 0.00 C ATOM 509 C ASP A 32 -0.377 -8.304 -0.972 1.00 0.00 C ATOM 510 O ASP A 32 -0.658 -9.475 -0.710 1.00 0.00 O ATOM 511 CB ASP A 32 -0.326 -7.701 1.487 1.00 0.00 C ATOM 512 CG ASP A 32 0.127 -9.054 2.018 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.264 -9.477 1.723 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.654 -9.698 2.755 1.00 0.00 O ATOM 0 H ASP A 32 -1.050 -5.840 -0.635 1.00 0.00 H new ATOM 0 HA ASP A 32 1.291 -7.493 0.086 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.006 -6.925 2.182 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.416 -7.679 1.464 1.00 0.00 H new ATOM 519 N GLY A 33 -0.554 -7.774 -2.173 1.00 0.00 N ATOM 520 CA GLY A 33 -1.057 -8.576 -3.268 1.00 0.00 C ATOM 521 C GLY A 33 -2.568 -8.676 -3.274 1.00 0.00 C ATOM 522 O GLY A 33 -3.269 -7.686 -3.048 1.00 0.00 O ATOM 0 H GLY A 33 -0.358 -6.801 -2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.722 -8.146 -4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.631 -9.577 -3.205 1.00 0.00 H new ATOM 526 N GLY A 34 -3.068 -9.871 -3.547 1.00 0.00 N ATOM 527 CA GLY A 34 -4.495 -10.097 -3.578 1.00 0.00 C ATOM 528 C GLY A 34 -4.938 -11.095 -2.529 1.00 0.00 C ATOM 529 O GLY A 34 -4.246 -11.296 -1.531 1.00 0.00 O ATOM 0 H GLY A 34 -2.503 -10.696 -3.749 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.015 -9.152 -3.420 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.783 -10.458 -4.565 1.00 0.00 H new ATOM 533 N GLU A 35 -6.079 -11.724 -2.756 1.00 0.00 N ATOM 534 CA GLU A 35 -6.606 -12.713 -1.824 1.00 0.00 C ATOM 535 C GLU A 35 -5.667 -13.916 -1.729 1.00 0.00 C ATOM 536 O GLU A 35 -4.964 -14.249 -2.689 1.00 0.00 O ATOM 537 CB GLU A 35 -8.005 -13.175 -2.249 1.00 0.00 C ATOM 538 CG GLU A 35 -9.081 -12.092 -2.188 1.00 0.00 C ATOM 539 CD GLU A 35 -8.829 -10.940 -3.140 1.00 0.00 C ATOM 540 OE1 GLU A 35 -8.515 -11.195 -4.322 1.00 0.00 O ATOM 541 OE2 GLU A 35 -8.918 -9.770 -2.704 1.00 0.00 O ATOM 0 H GLU A 35 -6.661 -11.568 -3.579 1.00 0.00 H new ATOM 0 HA GLU A 35 -6.679 -12.243 -0.843 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.952 -13.559 -3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.308 -14.005 -1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -10.049 -12.538 -2.417 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.141 -11.706 -1.170 1.00 0.00 H new ATOM 548 N GLY A 36 -5.669 -14.573 -0.577 1.00 0.00 N ATOM 549 CA GLY A 36 -4.737 -15.657 -0.338 1.00 0.00 C ATOM 550 C GLY A 36 -3.305 -15.164 -0.312 1.00 0.00 C ATOM 551 O GLY A 36 -2.951 -14.287 0.482 1.00 0.00 O ATOM 0 H GLY A 36 -6.301 -14.374 0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.974 -16.139 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.849 -16.412 -1.116 1.00 0.00 H new ATOM 555 N ALA A 37 -2.483 -15.722 -1.182 1.00 0.00 N ATOM 556 CA ALA A 37 -1.106 -15.281 -1.334 1.00 0.00 C ATOM 557 C ALA A 37 -0.846 -14.910 -2.787 1.00 0.00 C ATOM 558 O ALA A 37 0.297 -14.874 -3.243 1.00 0.00 O ATOM 559 CB ALA A 37 -0.150 -16.372 -0.877 1.00 0.00 C ATOM 0 H ALA A 37 -2.748 -16.489 -1.800 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.939 -14.402 -0.712 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.878 -16.029 -0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.336 -16.603 0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.305 -17.267 -1.479 1.00 0.00 H new ATOM 565 N LEU A 38 -1.924 -14.621 -3.506 1.00 0.00 N ATOM 566 CA LEU A 38 -1.841 -14.320 -4.928 1.00 0.00 C ATOM 567 C LEU A 38 -1.256 -12.936 -5.165 1.00 0.00 C ATOM 568 O LEU A 38 -1.873 -11.922 -4.834 1.00 0.00 O ATOM 569 CB LEU A 38 -3.226 -14.410 -5.570 1.00 0.00 C ATOM 570 CG LEU A 38 -3.890 -15.789 -5.493 1.00 0.00 C ATOM 571 CD1 LEU A 38 -5.257 -15.760 -6.160 1.00 0.00 C ATOM 572 CD2 LEU A 38 -3.003 -16.848 -6.134 1.00 0.00 C ATOM 0 H LEU A 38 -2.869 -14.589 -3.124 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.180 -15.056 -5.386 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.880 -13.682 -5.090 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.143 -14.122 -6.618 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.025 -16.047 -4.443 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -5.714 -16.747 -6.096 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.893 -15.032 -5.655 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.145 -15.479 -7.207 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.492 -17.820 -6.069 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.834 -16.596 -7.181 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.047 -16.887 -5.611 1.00 0.00 H new ATOM 584 N GLY A 39 -0.067 -12.893 -5.737 1.00 0.00 N ATOM 585 CA GLY A 39 0.551 -11.625 -6.038 1.00 0.00 C ATOM 586 C GLY A 39 1.946 -11.515 -5.484 1.00 0.00 C ATOM 587 O GLY A 39 2.752 -12.443 -5.602 1.00 0.00 O ATOM 0 H GLY A 39 0.481 -13.713 -5.998 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.581 -11.487 -7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.062 -10.821 -5.631 1.00 0.00 H new ATOM 591 N HIS A 40 2.225 -10.381 -4.882 1.00 0.00 N ATOM 592 CA HIS A 40 3.537 -10.104 -4.332 1.00 0.00 C ATOM 593 C HIS A 40 3.459 -9.991 -2.809 1.00 0.00 C ATOM 594 O HIS A 40 2.389 -9.726 -2.260 1.00 0.00 O ATOM 595 CB HIS A 40 4.096 -8.804 -4.937 1.00 0.00 C ATOM 596 CG HIS A 40 3.318 -7.574 -4.559 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.500 -6.896 -3.375 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.337 -6.903 -5.224 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.654 -5.869 -3.347 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.922 -5.820 -4.448 1.00 0.00 N ATOM 0 H HIS A 40 1.552 -9.625 -4.759 1.00 0.00 H new ATOM 0 HA HIS A 40 4.207 -10.926 -4.584 1.00 0.00 H new ATOM 0 HB2 HIS A 40 5.130 -8.681 -4.616 1.00 0.00 H new ATOM 0 HB3 HIS A 40 4.108 -8.896 -6.023 1.00 0.00 H new ATOM 0 HD1 HIS A 40 4.169 -7.139 -2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.944 -7.166 -6.195 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.575 -5.166 -2.531 1.00 0.00 H new ATOM 608 N PRO A 41 4.591 -10.195 -2.112 1.00 0.00 N ATOM 609 CA PRO A 41 4.668 -10.035 -0.654 1.00 0.00 C ATOM 610 C PRO A 41 4.422 -8.591 -0.221 1.00 0.00 C ATOM 611 O PRO A 41 4.552 -7.665 -1.025 1.00 0.00 O ATOM 612 CB PRO A 41 6.106 -10.454 -0.310 1.00 0.00 C ATOM 613 CG PRO A 41 6.587 -11.212 -1.499 1.00 0.00 C ATOM 614 CD PRO A 41 5.880 -10.615 -2.681 1.00 0.00 C ATOM 0 HA PRO A 41 3.909 -10.628 -0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.734 -9.584 -0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.132 -11.072 0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.668 -11.126 -1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.360 -12.274 -1.403 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.431 -9.773 -3.099 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.750 -11.341 -3.484 1.00 0.00 H new ATOM 622 N ARG A 42 4.074 -8.410 1.050 1.00 0.00 N ATOM 623 CA ARG A 42 3.780 -7.089 1.599 1.00 0.00 C ATOM 624 C ARG A 42 4.910 -6.100 1.324 1.00 0.00 C ATOM 625 O ARG A 42 6.088 -6.405 1.532 1.00 0.00 O ATOM 626 CB ARG A 42 3.503 -7.183 3.107 1.00 0.00 C ATOM 627 CG ARG A 42 3.266 -5.834 3.787 1.00 0.00 C ATOM 628 CD ARG A 42 4.544 -5.279 4.408 1.00 0.00 C ATOM 629 NE ARG A 42 5.065 -6.169 5.439 1.00 0.00 N ATOM 630 CZ ARG A 42 6.337 -6.232 5.822 1.00 0.00 C ATOM 631 NH1 ARG A 42 7.262 -5.478 5.239 1.00 0.00 N ATOM 632 NH2 ARG A 42 6.685 -7.076 6.783 1.00 0.00 N ATOM 0 H ARG A 42 3.988 -9.170 1.725 1.00 0.00 H new ATOM 0 HA ARG A 42 2.886 -6.716 1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.630 -7.815 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.346 -7.677 3.590 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.878 -5.123 3.058 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.505 -5.945 4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.296 -5.139 3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.345 -4.298 4.839 1.00 0.00 H new ATOM 0 HE ARG A 42 4.403 -6.791 5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.001 -4.840 4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.234 -5.537 5.543 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.980 -7.669 7.221 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.658 -7.133 7.085 1.00 0.00 H new ATOM 646 N VAL A 43 4.532 -4.922 0.848 1.00 0.00 N ATOM 647 CA VAL A 43 5.477 -3.862 0.546 1.00 0.00 C ATOM 648 C VAL A 43 4.965 -2.525 1.042 1.00 0.00 C ATOM 649 O VAL A 43 3.770 -2.343 1.284 1.00 0.00 O ATOM 650 CB VAL A 43 5.750 -3.770 -0.972 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.489 -3.383 -1.738 1.00 0.00 C ATOM 652 CG2 VAL A 43 6.889 -2.809 -1.292 1.00 0.00 C ATOM 0 H VAL A 43 3.560 -4.676 0.661 1.00 0.00 H new ATOM 0 HA VAL A 43 6.408 -4.105 1.058 1.00 0.00 H new ATOM 0 HB VAL A 43 6.059 -4.763 -1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.713 -3.326 -2.803 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.716 -4.133 -1.569 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.135 -2.413 -1.390 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.045 -2.776 -2.370 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.636 -1.812 -0.932 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.801 -3.151 -0.803 1.00 0.00 H new ATOM 662 N TRP A 44 5.887 -1.605 1.174 1.00 0.00 N ATOM 663 CA TRP A 44 5.589 -0.254 1.589 1.00 0.00 C ATOM 664 C TRP A 44 5.839 0.707 0.433 1.00 0.00 C ATOM 665 O TRP A 44 6.894 0.654 -0.203 1.00 0.00 O ATOM 666 CB TRP A 44 6.463 0.135 2.779 1.00 0.00 C ATOM 667 CG TRP A 44 6.114 -0.569 4.052 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.733 -1.664 4.584 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.062 -0.222 4.957 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.132 -2.014 5.768 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.100 -1.147 6.016 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.087 0.781 4.975 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.208 -1.099 7.082 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.202 0.827 6.036 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.265 -0.109 7.075 1.00 0.00 C ATOM 0 H TRP A 44 6.877 -1.773 0.995 1.00 0.00 H new ATOM 0 HA TRP A 44 4.541 -0.198 1.885 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.504 -0.075 2.535 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.383 1.210 2.938 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.572 -2.179 4.139 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.409 -2.793 6.366 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.027 1.505 4.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.258 -1.818 7.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.448 1.600 6.064 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.555 -0.048 7.887 1.00 0.00 H new ATOM 686 N LEU A 45 4.870 1.561 0.144 1.00 0.00 N ATOM 687 CA LEU A 45 5.005 2.518 -0.933 1.00 0.00 C ATOM 688 C LEU A 45 4.803 3.937 -0.426 1.00 0.00 C ATOM 689 O LEU A 45 4.262 4.150 0.663 1.00 0.00 O ATOM 690 CB LEU A 45 3.987 2.220 -2.029 1.00 0.00 C ATOM 691 CG LEU A 45 4.112 0.846 -2.690 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.989 0.634 -3.693 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.464 0.703 -3.378 1.00 0.00 C ATOM 0 H LEU A 45 3.982 1.608 0.643 1.00 0.00 H new ATOM 0 HA LEU A 45 6.013 2.432 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.987 2.310 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.076 2.984 -2.801 1.00 0.00 H new ATOM 0 HG LEU A 45 4.035 0.085 -1.913 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.093 -0.348 -4.154 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.028 0.695 -3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.039 1.403 -4.463 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.534 -0.281 -3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.566 1.473 -4.143 1.00 0.00 H new ATOM 0 HD23 LEU A 45 6.260 0.814 -2.642 1.00 0.00 H new ATOM 705 N SER A 46 5.236 4.901 -1.225 1.00 0.00 N ATOM 706 CA SER A 46 5.059 6.307 -0.901 1.00 0.00 C ATOM 707 C SER A 46 4.443 7.034 -2.091 1.00 0.00 C ATOM 708 O SER A 46 5.085 7.208 -3.130 1.00 0.00 O ATOM 709 CB SER A 46 6.402 6.940 -0.514 1.00 0.00 C ATOM 710 OG SER A 46 6.250 8.293 -0.108 1.00 0.00 O ATOM 0 H SER A 46 5.716 4.732 -2.109 1.00 0.00 H new ATOM 0 HA SER A 46 4.386 6.395 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.855 6.366 0.295 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.085 6.889 -1.362 1.00 0.00 H new ATOM 0 HG SER A 46 7.125 8.663 0.133 1.00 0.00 H new ATOM 716 N ILE A 47 3.192 7.437 -1.940 1.00 0.00 N ATOM 717 CA ILE A 47 2.466 8.107 -3.008 1.00 0.00 C ATOM 718 C ILE A 47 2.999 9.523 -3.217 1.00 0.00 C ATOM 719 O ILE A 47 3.073 10.310 -2.269 1.00 0.00 O ATOM 720 CB ILE A 47 0.955 8.165 -2.702 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.418 6.757 -2.436 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.202 8.818 -3.855 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.049 6.721 -2.071 1.00 0.00 C ATOM 0 H ILE A 47 2.655 7.311 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 47 2.617 7.529 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 47 0.801 8.770 -1.809 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.577 6.144 -3.323 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.995 6.305 -1.629 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.862 8.851 -3.622 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.572 9.832 -4.003 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.357 8.239 -4.765 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.356 5.689 -1.898 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.213 7.305 -1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.637 7.142 -2.886 1.00 0.00 H new ATOM 735 N PRO A 48 3.390 9.861 -4.458 1.00 0.00 N ATOM 736 CA PRO A 48 3.897 11.192 -4.789 1.00 0.00 C ATOM 737 C PRO A 48 2.809 12.254 -4.680 1.00 0.00 C ATOM 738 O PRO A 48 1.745 12.133 -5.292 1.00 0.00 O ATOM 739 CB PRO A 48 4.382 11.059 -6.239 1.00 0.00 C ATOM 740 CG PRO A 48 4.429 9.592 -6.508 1.00 0.00 C ATOM 741 CD PRO A 48 3.374 8.981 -5.632 1.00 0.00 C ATOM 0 HA PRO A 48 4.684 11.509 -4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.704 11.563 -6.928 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.364 11.514 -6.368 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.234 9.381 -7.560 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.413 9.184 -6.278 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.399 8.970 -6.118 1.00 0.00 H new ATOM 0 HD3 PRO A 48 3.611 7.950 -5.370 1.00 0.00 H new ATOM 749 N HIS A 49 3.090 13.293 -3.906 1.00 0.00 N ATOM 750 CA HIS A 49 2.118 14.354 -3.651 1.00 0.00 C ATOM 751 C HIS A 49 1.855 15.160 -4.913 1.00 0.00 C ATOM 752 O HIS A 49 0.786 15.740 -5.078 1.00 0.00 O ATOM 753 CB HIS A 49 2.606 15.292 -2.540 1.00 0.00 C ATOM 754 CG HIS A 49 2.765 14.635 -1.202 1.00 0.00 C ATOM 755 ND1 HIS A 49 2.045 15.012 -0.089 1.00 0.00 N ATOM 756 CD2 HIS A 49 3.589 13.643 -0.791 1.00 0.00 C ATOM 757 CE1 HIS A 49 2.420 14.281 0.944 1.00 0.00 C ATOM 758 NE2 HIS A 49 3.356 13.443 0.545 1.00 0.00 N ATOM 0 H HIS A 49 3.988 13.427 -3.440 1.00 0.00 H new ATOM 0 HA HIS A 49 1.191 13.878 -3.330 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.563 15.721 -2.837 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.903 16.119 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.300 13.107 -1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.026 14.357 1.947 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.829 12.758 1.134 1.00 0.00 H new ATOM 767 N GLU A 50 2.838 15.187 -5.805 1.00 0.00 N ATOM 768 CA GLU A 50 2.728 15.943 -7.045 1.00 0.00 C ATOM 769 C GLU A 50 1.831 15.241 -8.062 1.00 0.00 C ATOM 770 O GLU A 50 1.416 15.848 -9.050 1.00 0.00 O ATOM 771 CB GLU A 50 4.113 16.207 -7.658 1.00 0.00 C ATOM 772 CG GLU A 50 5.012 14.980 -7.746 1.00 0.00 C ATOM 773 CD GLU A 50 5.859 14.782 -6.505 1.00 0.00 C ATOM 774 OE1 GLU A 50 5.331 14.289 -5.486 1.00 0.00 O ATOM 775 OE2 GLU A 50 7.055 15.131 -6.534 1.00 0.00 O ATOM 0 H GLU A 50 3.723 14.692 -5.691 1.00 0.00 H new ATOM 0 HA GLU A 50 2.268 16.898 -6.792 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.980 16.617 -8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.618 16.970 -7.066 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.396 14.095 -7.905 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.664 15.075 -8.614 1.00 0.00 H new ATOM 782 N THR A 51 1.529 13.969 -7.831 1.00 0.00 N ATOM 783 CA THR A 51 0.656 13.230 -8.736 1.00 0.00 C ATOM 784 C THR A 51 -0.657 12.853 -8.056 1.00 0.00 C ATOM 785 O THR A 51 -1.709 12.857 -8.687 1.00 0.00 O ATOM 786 CB THR A 51 1.339 11.956 -9.284 1.00 0.00 C ATOM 787 OG1 THR A 51 1.827 11.147 -8.207 1.00 0.00 O ATOM 788 CG2 THR A 51 2.489 12.311 -10.215 1.00 0.00 C ATOM 0 H THR A 51 1.871 13.432 -7.034 1.00 0.00 H new ATOM 0 HA THR A 51 0.444 13.894 -9.574 1.00 0.00 H new ATOM 0 HB THR A 51 0.593 11.395 -9.847 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.349 10.292 -8.198 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.952 11.397 -10.586 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.111 12.893 -11.055 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.229 12.898 -9.671 1.00 0.00 H new ATOM 796 N GLY A 52 -0.589 12.504 -6.775 1.00 0.00 N ATOM 797 CA GLY A 52 -1.785 12.132 -6.039 1.00 0.00 C ATOM 798 C GLY A 52 -2.153 10.679 -6.244 1.00 0.00 C ATOM 799 O GLY A 52 -2.793 10.065 -5.393 1.00 0.00 O ATOM 0 H GLY A 52 0.274 12.472 -6.232 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.629 12.319 -4.977 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.615 12.763 -6.355 1.00 0.00 H new ATOM 803 N PHE A 53 -1.758 10.135 -7.380 1.00 0.00 N ATOM 804 CA PHE A 53 -1.964 8.730 -7.674 1.00 0.00 C ATOM 805 C PHE A 53 -0.622 8.048 -7.890 1.00 0.00 C ATOM 806 O PHE A 53 0.374 8.705 -8.211 1.00 0.00 O ATOM 807 CB PHE A 53 -2.875 8.552 -8.898 1.00 0.00 C ATOM 808 CG PHE A 53 -2.540 9.458 -10.054 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.429 9.217 -10.851 1.00 0.00 C ATOM 810 CD2 PHE A 53 -3.342 10.554 -10.342 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.123 10.053 -11.908 1.00 0.00 C ATOM 812 CE2 PHE A 53 -3.040 11.391 -11.398 1.00 0.00 C ATOM 813 CZ PHE A 53 -1.929 11.139 -12.183 1.00 0.00 C ATOM 0 H PHE A 53 -1.287 10.653 -8.122 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.462 8.263 -6.824 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.816 7.517 -9.233 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.907 8.731 -8.598 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.797 8.367 -10.643 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.212 10.754 -9.734 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.254 9.857 -12.518 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.671 12.242 -11.611 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.693 11.792 -13.010 1.00 0.00 H new ATOM 823 N VAL A 54 -0.590 6.741 -7.695 1.00 0.00 N ATOM 824 CA VAL A 54 0.637 5.982 -7.845 1.00 0.00 C ATOM 825 C VAL A 54 0.364 4.616 -8.468 1.00 0.00 C ATOM 826 O VAL A 54 -0.650 3.973 -8.171 1.00 0.00 O ATOM 827 CB VAL A 54 1.353 5.806 -6.482 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.507 4.986 -5.516 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.728 5.174 -6.670 1.00 0.00 C ATOM 0 H VAL A 54 -1.402 6.183 -7.432 1.00 0.00 H new ATOM 0 HA VAL A 54 1.290 6.545 -8.512 1.00 0.00 H new ATOM 0 HB VAL A 54 1.489 6.796 -6.047 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.036 4.880 -4.569 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.444 5.491 -5.346 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.323 3.999 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.212 5.060 -5.700 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.618 4.196 -7.138 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.339 5.814 -7.307 1.00 0.00 H new ATOM 839 N GLU A 55 1.250 4.202 -9.358 1.00 0.00 N ATOM 840 CA GLU A 55 1.205 2.866 -9.925 1.00 0.00 C ATOM 841 C GLU A 55 2.125 1.958 -9.117 1.00 0.00 C ATOM 842 O GLU A 55 3.258 2.336 -8.817 1.00 0.00 O ATOM 843 CB GLU A 55 1.639 2.870 -11.402 1.00 0.00 C ATOM 844 CG GLU A 55 0.761 3.711 -12.322 1.00 0.00 C ATOM 845 CD GLU A 55 1.014 5.204 -12.207 1.00 0.00 C ATOM 846 OE1 GLU A 55 2.025 5.687 -12.764 1.00 0.00 O ATOM 847 OE2 GLU A 55 0.189 5.903 -11.583 1.00 0.00 O ATOM 0 H GLU A 55 2.016 4.779 -9.706 1.00 0.00 H new ATOM 0 HA GLU A 55 0.179 2.500 -9.881 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.663 3.237 -11.464 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.646 1.843 -11.767 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.929 3.401 -13.353 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.286 3.510 -12.095 1.00 0.00 H new ATOM 854 N CYS A 56 1.644 0.780 -8.748 1.00 0.00 N ATOM 855 CA CYS A 56 2.442 -0.136 -7.947 1.00 0.00 C ATOM 856 C CYS A 56 3.616 -0.672 -8.764 1.00 0.00 C ATOM 857 O CYS A 56 3.462 -1.041 -9.927 1.00 0.00 O ATOM 858 CB CYS A 56 1.581 -1.289 -7.430 1.00 0.00 C ATOM 859 SG CYS A 56 2.465 -2.468 -6.381 1.00 0.00 S ATOM 0 H CYS A 56 0.713 0.438 -8.988 1.00 0.00 H new ATOM 0 HA CYS A 56 2.836 0.410 -7.089 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.743 -0.877 -6.867 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.161 -1.823 -8.282 1.00 0.00 H new ATOM 0 HG CYS A 56 1.641 -2.984 -5.518 1.00 0.00 H new ATOM 865 N GLY A 57 4.790 -0.695 -8.144 1.00 0.00 N ATOM 866 CA GLY A 57 5.984 -1.152 -8.828 1.00 0.00 C ATOM 867 C GLY A 57 5.968 -2.641 -9.109 1.00 0.00 C ATOM 868 O GLY A 57 6.601 -3.105 -10.058 1.00 0.00 O ATOM 0 H GLY A 57 4.936 -0.404 -7.177 1.00 0.00 H new ATOM 0 HA2 GLY A 57 6.088 -0.611 -9.768 1.00 0.00 H new ATOM 0 HA3 GLY A 57 6.858 -0.911 -8.223 1.00 0.00 H new ATOM 872 N TYR A 58 5.250 -3.388 -8.286 1.00 0.00 N ATOM 873 CA TYR A 58 5.150 -4.826 -8.444 1.00 0.00 C ATOM 874 C TYR A 58 4.022 -5.197 -9.392 1.00 0.00 C ATOM 875 O TYR A 58 4.226 -5.895 -10.382 1.00 0.00 O ATOM 876 CB TYR A 58 4.888 -5.484 -7.094 1.00 0.00 C ATOM 877 CG TYR A 58 6.073 -5.506 -6.156 1.00 0.00 C ATOM 878 CD1 TYR A 58 7.028 -6.510 -6.238 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.222 -4.537 -5.174 1.00 0.00 C ATOM 880 CE1 TYR A 58 8.098 -6.550 -5.365 1.00 0.00 C ATOM 881 CE2 TYR A 58 7.292 -4.566 -4.302 1.00 0.00 C ATOM 882 CZ TYR A 58 8.225 -5.573 -4.401 1.00 0.00 C ATOM 883 OH TYR A 58 9.283 -5.610 -3.523 1.00 0.00 O ATOM 0 H TYR A 58 4.724 -3.016 -7.495 1.00 0.00 H new ATOM 0 HA TYR A 58 6.094 -5.179 -8.858 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.066 -4.962 -6.605 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.558 -6.509 -7.264 1.00 0.00 H new ATOM 0 HD1 TYR A 58 6.933 -7.273 -6.997 1.00 0.00 H new ATOM 0 HD2 TYR A 58 5.489 -3.748 -5.091 1.00 0.00 H new ATOM 0 HE1 TYR A 58 8.830 -7.341 -5.437 1.00 0.00 H new ATOM 0 HE2 TYR A 58 7.396 -3.802 -3.546 1.00 0.00 H new ATOM 0 HH TYR A 58 9.225 -4.849 -2.909 1.00 0.00 H new ATOM 893 N CYS A 59 2.829 -4.723 -9.081 1.00 0.00 N ATOM 894 CA CYS A 59 1.642 -5.138 -9.798 1.00 0.00 C ATOM 895 C CYS A 59 0.967 -3.949 -10.473 1.00 0.00 C ATOM 896 O CYS A 59 1.108 -2.815 -10.028 1.00 0.00 O ATOM 897 CB CYS A 59 0.678 -5.841 -8.834 1.00 0.00 C ATOM 898 SG CYS A 59 0.292 -4.892 -7.342 1.00 0.00 S ATOM 0 H CYS A 59 2.659 -4.049 -8.335 1.00 0.00 H new ATOM 0 HA CYS A 59 1.931 -5.838 -10.582 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.250 -6.059 -9.362 1.00 0.00 H new ATOM 0 HB3 CYS A 59 1.110 -6.798 -8.540 1.00 0.00 H new ATOM 0 HG CYS A 59 1.312 -4.152 -7.022 1.00 0.00 H new ATOM 904 N ASP A 60 0.223 -4.230 -11.538 1.00 0.00 N ATOM 905 CA ASP A 60 -0.467 -3.211 -12.322 1.00 0.00 C ATOM 906 C ASP A 60 -1.732 -2.736 -11.596 1.00 0.00 C ATOM 907 O ASP A 60 -2.791 -2.534 -12.192 1.00 0.00 O ATOM 908 CB ASP A 60 -0.800 -3.778 -13.715 1.00 0.00 C ATOM 909 CG ASP A 60 -1.427 -2.761 -14.658 1.00 0.00 C ATOM 910 OD1 ASP A 60 -0.837 -1.676 -14.868 1.00 0.00 O ATOM 911 OD2 ASP A 60 -2.508 -3.058 -15.215 1.00 0.00 O ATOM 0 H ASP A 60 0.081 -5.179 -11.884 1.00 0.00 H new ATOM 0 HA ASP A 60 0.183 -2.345 -12.444 1.00 0.00 H new ATOM 0 HB2 ASP A 60 0.113 -4.165 -14.168 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.481 -4.622 -13.600 1.00 0.00 H new ATOM 916 N ARG A 61 -1.607 -2.573 -10.291 1.00 0.00 N ATOM 917 CA ARG A 61 -2.673 -2.023 -9.468 1.00 0.00 C ATOM 918 C ARG A 61 -2.375 -0.555 -9.198 1.00 0.00 C ATOM 919 O ARG A 61 -1.216 -0.179 -9.008 1.00 0.00 O ATOM 920 CB ARG A 61 -2.778 -2.784 -8.146 1.00 0.00 C ATOM 921 CG ARG A 61 -4.197 -2.936 -7.618 1.00 0.00 C ATOM 922 CD ARG A 61 -4.212 -3.707 -6.307 1.00 0.00 C ATOM 923 NE ARG A 61 -5.556 -4.158 -5.939 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.797 -5.145 -5.073 1.00 0.00 C ATOM 925 NH1 ARG A 61 -4.789 -5.730 -4.437 1.00 0.00 N ATOM 926 NH2 ARG A 61 -7.041 -5.539 -4.832 1.00 0.00 N ATOM 0 H ARG A 61 -0.765 -2.818 -9.771 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.623 -2.121 -9.994 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.344 -3.775 -8.276 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -2.178 -2.269 -7.396 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -4.641 -1.952 -7.470 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -4.810 -3.454 -8.356 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -3.552 -4.570 -6.389 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -3.814 -3.076 -5.513 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.354 -3.691 -6.369 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -3.831 -5.425 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.973 -6.484 -3.775 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.821 -5.087 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -7.218 -6.294 -4.169 1.00 0.00 H new ATOM 940 N ARG A 62 -3.404 0.268 -9.180 1.00 0.00 N ATOM 941 CA ARG A 62 -3.210 1.700 -9.028 1.00 0.00 C ATOM 942 C ARG A 62 -3.972 2.226 -7.821 1.00 0.00 C ATOM 943 O ARG A 62 -5.103 1.817 -7.555 1.00 0.00 O ATOM 944 CB ARG A 62 -3.652 2.436 -10.296 1.00 0.00 C ATOM 945 CG ARG A 62 -2.977 3.785 -10.480 1.00 0.00 C ATOM 946 CD ARG A 62 -3.372 4.444 -11.790 1.00 0.00 C ATOM 947 NE ARG A 62 -2.402 5.456 -12.199 1.00 0.00 N ATOM 948 CZ ARG A 62 -2.562 6.283 -13.228 1.00 0.00 C ATOM 949 NH1 ARG A 62 -3.691 6.281 -13.929 1.00 0.00 N ATOM 950 NH2 ARG A 62 -1.584 7.115 -13.545 1.00 0.00 N ATOM 0 H ARG A 62 -4.377 -0.025 -9.268 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.148 1.883 -8.868 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.438 1.811 -11.163 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.732 2.580 -10.265 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.243 4.440 -9.650 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.895 3.656 -10.451 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.457 3.685 -12.568 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.355 4.903 -11.685 1.00 0.00 H new ATOM 0 HE ARG A 62 -1.541 5.534 -11.657 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -4.445 5.641 -13.680 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -3.803 6.919 -14.716 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -0.720 7.117 -13.003 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -1.694 7.755 -14.332 1.00 0.00 H new ATOM 964 N TYR A 63 -3.334 3.127 -7.093 1.00 0.00 N ATOM 965 CA TYR A 63 -3.935 3.742 -5.918 1.00 0.00 C ATOM 966 C TYR A 63 -4.015 5.249 -6.114 1.00 0.00 C ATOM 967 O TYR A 63 -3.111 5.845 -6.705 1.00 0.00 O ATOM 968 CB TYR A 63 -3.115 3.405 -4.666 1.00 0.00 C ATOM 969 CG TYR A 63 -3.038 1.918 -4.372 1.00 0.00 C ATOM 970 CD1 TYR A 63 -2.042 1.123 -4.935 1.00 0.00 C ATOM 971 CD2 TYR A 63 -3.968 1.307 -3.538 1.00 0.00 C ATOM 972 CE1 TYR A 63 -1.977 -0.235 -4.674 1.00 0.00 C ATOM 973 CE2 TYR A 63 -3.910 -0.050 -3.274 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.913 -0.816 -3.845 1.00 0.00 C ATOM 975 OH TYR A 63 -2.854 -2.168 -3.585 1.00 0.00 O ATOM 0 H TYR A 63 -2.389 3.453 -7.297 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.943 3.350 -5.783 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.105 3.796 -4.788 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.552 3.914 -3.807 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.308 1.574 -5.586 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.749 1.902 -3.088 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.197 -0.836 -5.117 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.641 -0.508 -2.624 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.920 -2.436 -3.455 1.00 0.00 H new ATOM 985 N ILE A 64 -5.095 5.864 -5.647 1.00 0.00 N ATOM 986 CA ILE A 64 -5.279 7.296 -5.826 1.00 0.00 C ATOM 987 C ILE A 64 -5.726 7.964 -4.527 1.00 0.00 C ATOM 988 O ILE A 64 -6.552 7.426 -3.790 1.00 0.00 O ATOM 989 CB ILE A 64 -6.301 7.583 -6.950 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.331 9.079 -7.278 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.691 7.085 -6.569 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.198 9.422 -8.473 1.00 0.00 C ATOM 0 H ILE A 64 -5.850 5.397 -5.146 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.315 7.717 -6.113 1.00 0.00 H new ATOM 0 HB ILE A 64 -5.985 7.040 -7.841 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.694 9.626 -6.408 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.314 9.421 -7.468 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.389 7.300 -7.378 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.657 6.009 -6.395 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -8.022 7.589 -5.661 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.171 10.498 -8.645 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.823 8.904 -9.355 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -8.225 9.112 -8.279 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.156 9.126 -4.239 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.518 9.876 -3.050 1.00 0.00 C ATOM 1006 C HIS A 65 -6.907 10.492 -3.211 1.00 0.00 C ATOM 1007 O HIS A 65 -7.314 10.850 -4.320 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.477 10.971 -2.778 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.690 11.707 -1.491 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.180 12.988 -1.475 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.451 11.309 -0.217 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.229 13.341 -0.202 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.797 12.357 0.596 1.00 0.00 N ATOM 0 H HIS A 65 -4.440 9.568 -4.815 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.539 9.194 -2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.485 10.520 -2.767 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.493 11.686 -3.601 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -4.063 10.351 0.097 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.574 14.302 0.150 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.737 12.382 1.614 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.619 10.605 -2.094 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.971 11.152 -2.056 1.00 0.00 C ATOM 1023 C GLU A 66 -9.085 12.496 -2.789 1.00 0.00 C ATOM 1024 O GLU A 66 -10.088 12.761 -3.458 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.409 11.317 -0.598 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.413 12.097 0.253 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.955 12.476 1.617 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.577 13.552 1.732 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -8.737 11.716 2.582 1.00 0.00 O ATOM 0 H GLU A 66 -7.270 10.316 -1.180 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.625 10.450 -2.574 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.373 11.825 -0.572 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.557 10.331 -0.158 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.510 11.500 0.382 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.123 13.003 -0.279 1.00 0.00 H new ATOM 1036 N SER A 67 -8.056 13.330 -2.680 1.00 0.00 N ATOM 1037 CA SER A 67 -8.087 14.666 -3.263 1.00 0.00 C ATOM 1038 C SER A 67 -8.191 14.596 -4.784 1.00 0.00 C ATOM 1039 O SER A 67 -8.957 15.339 -5.399 1.00 0.00 O ATOM 1040 CB SER A 67 -6.836 15.452 -2.851 1.00 0.00 C ATOM 1041 OG SER A 67 -6.860 16.782 -3.346 1.00 0.00 O ATOM 0 H SER A 67 -7.189 13.104 -2.192 1.00 0.00 H new ATOM 0 HA SER A 67 -8.970 15.182 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.761 15.471 -1.764 1.00 0.00 H new ATOM 0 HB3 SER A 67 -5.948 14.942 -3.223 1.00 0.00 H new ATOM 0 HG SER A 67 -6.048 17.251 -3.062 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.442 13.685 -5.390 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.439 13.547 -6.835 1.00 0.00 C ATOM 1049 C PHE A 68 -8.594 12.674 -7.301 1.00 0.00 C ATOM 1050 O PHE A 68 -8.872 12.578 -8.495 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.103 12.982 -7.317 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.006 14.010 -7.358 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.342 14.385 -6.200 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -4.642 14.604 -8.557 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -3.338 15.334 -6.238 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.640 15.554 -8.599 1.00 0.00 C ATOM 1057 CZ PHE A 68 -2.984 15.917 -7.441 1.00 0.00 C ATOM 0 H PHE A 68 -6.830 13.032 -4.901 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.570 14.537 -7.271 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -5.803 12.166 -6.660 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.233 12.559 -8.313 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -4.612 13.931 -5.258 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -5.148 14.321 -9.468 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -2.830 15.620 -5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.370 16.013 -9.539 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.196 16.655 -7.474 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.273 12.047 -6.352 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.453 11.252 -6.666 1.00 0.00 C ATOM 1069 C ALA A 69 -11.621 12.169 -7.000 1.00 0.00 C ATOM 1070 O ALA A 69 -12.403 11.896 -7.915 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.806 10.333 -5.510 1.00 0.00 C ATOM 0 H ALA A 69 -9.029 12.072 -5.362 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.235 10.630 -7.534 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.690 9.749 -5.766 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.971 9.660 -5.312 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -11.010 10.929 -4.621 1.00 0.00 H new ATOM 1077 N ALA A 70 -11.730 13.261 -6.249 1.00 0.00 N ATOM 1078 CA ALA A 70 -12.716 14.294 -6.537 1.00 0.00 C ATOM 1079 C ALA A 70 -12.244 15.150 -7.701 1.00 0.00 C ATOM 1080 O ALA A 70 -13.056 15.718 -8.437 1.00 0.00 O ATOM 1081 CB ALA A 70 -12.959 15.156 -5.310 1.00 0.00 C ATOM 0 H ALA A 70 -11.146 13.452 -5.435 1.00 0.00 H new ATOM 0 HA ALA A 70 -13.656 13.815 -6.809 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -13.698 15.922 -5.544 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.327 14.533 -4.495 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -12.026 15.632 -5.009 1.00 0.00 H new ATOM 1087 N ALA A 71 -10.922 15.230 -7.844 1.00 0.00 N ATOM 1088 CA ALA A 71 -10.268 15.923 -8.959 1.00 0.00 C ATOM 1089 C ALA A 71 -10.345 17.438 -8.814 1.00 0.00 C ATOM 1090 O ALA A 71 -9.332 18.085 -8.549 1.00 0.00 O ATOM 1091 CB ALA A 71 -10.827 15.481 -10.310 1.00 0.00 C ATOM 0 H ALA A 71 -10.266 14.812 -7.184 1.00 0.00 H new ATOM 0 HA ALA A 71 -9.216 15.640 -8.923 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -10.316 16.018 -11.109 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -10.671 14.410 -10.435 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -11.894 15.699 -10.351 1.00 0.00 H new ATOM 1097 N LYS A 72 -11.537 18.004 -8.979 1.00 0.00 N ATOM 1098 CA LYS A 72 -11.686 19.454 -8.990 1.00 0.00 C ATOM 1099 C LYS A 72 -13.151 19.871 -8.886 1.00 0.00 C ATOM 1100 O LYS A 72 -13.481 20.869 -8.248 1.00 0.00 O ATOM 1101 CB LYS A 72 -11.084 20.020 -10.281 1.00 0.00 C ATOM 1102 CG LYS A 72 -11.023 21.537 -10.328 1.00 0.00 C ATOM 1103 CD LYS A 72 -10.157 22.092 -9.213 1.00 0.00 C ATOM 1104 CE LYS A 72 -10.107 23.609 -9.254 1.00 0.00 C ATOM 1105 NZ LYS A 72 -9.376 24.167 -8.089 1.00 0.00 N ATOM 0 H LYS A 72 -12.406 17.485 -9.106 1.00 0.00 H new ATOM 0 HA LYS A 72 -11.160 19.853 -8.122 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -10.076 19.623 -10.403 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -11.671 19.665 -11.128 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -10.627 21.857 -11.292 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -12.030 21.946 -10.246 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -10.548 21.765 -8.249 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -9.147 21.691 -9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -9.623 23.932 -10.176 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -11.122 24.006 -9.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -9.363 25.205 -8.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -9.852 23.879 -7.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -8.400 23.808 -8.087 1.00 0.00 H new ATOM 1119 N LEU A 73 -14.026 19.102 -9.518 1.00 0.00 N ATOM 1120 CA LEU A 73 -15.435 19.456 -9.596 1.00 0.00 C ATOM 1121 C LEU A 73 -16.239 18.815 -8.473 1.00 0.00 C ATOM 1122 O LEU A 73 -15.750 17.917 -7.788 1.00 0.00 O ATOM 1123 CB LEU A 73 -16.013 19.042 -10.952 1.00 0.00 C ATOM 1124 CG LEU A 73 -15.412 19.762 -12.162 1.00 0.00 C ATOM 1125 CD1 LEU A 73 -16.028 19.246 -13.452 1.00 0.00 C ATOM 1126 CD2 LEU A 73 -15.611 21.266 -12.043 1.00 0.00 C ATOM 0 H LEU A 73 -13.784 18.228 -9.985 1.00 0.00 H new ATOM 0 HA LEU A 73 -15.508 20.538 -9.487 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -15.868 17.969 -11.079 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -17.088 19.220 -10.940 1.00 0.00 H new ATOM 0 HG LEU A 73 -14.342 19.556 -12.185 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -15.588 19.770 -14.300 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -15.835 18.177 -13.546 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -17.104 19.420 -13.437 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.177 21.760 -12.912 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -16.677 21.489 -11.993 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -15.122 21.627 -11.138 1.00 0.00 H new ATOM 1138 N GLU A 74 -17.479 19.291 -8.324 1.00 0.00 N ATOM 1139 CA GLU A 74 -18.417 18.821 -7.299 1.00 0.00 C ATOM 1140 C GLU A 74 -18.073 19.387 -5.924 1.00 0.00 C ATOM 1141 O GLU A 74 -17.042 19.063 -5.338 1.00 0.00 O ATOM 1142 CB GLU A 74 -18.493 17.287 -7.243 1.00 0.00 C ATOM 1143 CG GLU A 74 -19.547 16.763 -6.276 1.00 0.00 C ATOM 1144 CD GLU A 74 -19.652 15.252 -6.292 1.00 0.00 C ATOM 1145 OE1 GLU A 74 -19.876 14.681 -7.382 1.00 0.00 O ATOM 1146 OE2 GLU A 74 -19.522 14.628 -5.218 1.00 0.00 O ATOM 0 H GLU A 74 -17.865 20.023 -8.920 1.00 0.00 H new ATOM 0 HA GLU A 74 -19.401 19.191 -7.587 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -18.707 16.906 -8.242 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -17.519 16.894 -6.953 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -19.306 17.096 -5.266 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -20.515 17.194 -6.531 1.00 0.00 H new ATOM 1153 N HIS A 75 -18.952 20.243 -5.419 1.00 0.00 N ATOM 1154 CA HIS A 75 -18.819 20.772 -4.069 1.00 0.00 C ATOM 1155 C HIS A 75 -20.133 20.599 -3.315 1.00 0.00 C ATOM 1156 O HIS A 75 -21.001 21.469 -3.316 1.00 0.00 O ATOM 1157 CB HIS A 75 -18.353 22.239 -4.056 1.00 0.00 C ATOM 1158 CG HIS A 75 -19.164 23.183 -4.894 1.00 0.00 C ATOM 1159 ND1 HIS A 75 -20.200 23.942 -4.392 1.00 0.00 N ATOM 1160 CD2 HIS A 75 -19.067 23.506 -6.201 1.00 0.00 C ATOM 1161 CE1 HIS A 75 -20.698 24.692 -5.354 1.00 0.00 C ATOM 1162 NE2 HIS A 75 -20.029 24.449 -6.465 1.00 0.00 N ATOM 0 H HIS A 75 -19.767 20.586 -5.927 1.00 0.00 H new ATOM 0 HA HIS A 75 -18.041 20.202 -3.561 1.00 0.00 H new ATOM 0 HB2 HIS A 75 -18.363 22.596 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 75 -17.318 22.276 -4.397 1.00 0.00 H new ATOM 0 HD2 HIS A 75 -18.362 23.097 -6.909 1.00 0.00 H new ATOM 0 HE1 HIS A 75 -21.517 25.389 -5.251 1.00 0.00 H new ATOM 0 HE2 HIS A 75 -20.198 24.889 -7.370 1.00 0.00 H new ATOM 1171 N HIS A 76 -20.279 19.433 -2.715 1.00 0.00 N ATOM 1172 CA HIS A 76 -21.468 19.079 -1.953 1.00 0.00 C ATOM 1173 C HIS A 76 -21.077 18.146 -0.817 1.00 0.00 C ATOM 1174 O HIS A 76 -19.894 17.845 -0.638 1.00 0.00 O ATOM 1175 CB HIS A 76 -22.516 18.402 -2.854 1.00 0.00 C ATOM 1176 CG HIS A 76 -23.483 19.351 -3.501 1.00 0.00 C ATOM 1177 ND1 HIS A 76 -23.252 19.962 -4.717 1.00 0.00 N ATOM 1178 CD2 HIS A 76 -24.704 19.781 -3.098 1.00 0.00 C ATOM 1179 CE1 HIS A 76 -24.283 20.725 -5.028 1.00 0.00 C ATOM 1180 NE2 HIS A 76 -25.175 20.631 -4.066 1.00 0.00 N ATOM 0 H HIS A 76 -19.573 18.698 -2.741 1.00 0.00 H new ATOM 0 HA HIS A 76 -21.909 19.989 -1.546 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -22.000 17.841 -3.633 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -23.076 17.680 -2.260 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -25.211 19.506 -2.185 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -24.378 21.325 -5.921 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -26.074 21.113 -4.043 1.00 0.00 H new ATOM 1189 N HIS A 77 -22.055 17.685 -0.057 1.00 0.00 N ATOM 1190 CA HIS A 77 -21.796 16.754 1.030 1.00 0.00 C ATOM 1191 C HIS A 77 -21.873 15.332 0.496 1.00 0.00 C ATOM 1192 O HIS A 77 -22.947 14.732 0.435 1.00 0.00 O ATOM 1193 CB HIS A 77 -22.786 16.963 2.183 1.00 0.00 C ATOM 1194 CG HIS A 77 -22.758 18.354 2.744 1.00 0.00 C ATOM 1195 ND1 HIS A 77 -21.805 18.781 3.643 1.00 0.00 N ATOM 1196 CD2 HIS A 77 -23.562 19.422 2.517 1.00 0.00 C ATOM 1197 CE1 HIS A 77 -22.022 20.046 3.944 1.00 0.00 C ATOM 1198 NE2 HIS A 77 -23.080 20.459 3.277 1.00 0.00 N ATOM 0 H HIS A 77 -23.036 17.939 -0.172 1.00 0.00 H new ATOM 0 HA HIS A 77 -20.797 16.935 1.426 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -23.794 16.740 1.832 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -22.561 16.253 2.979 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -24.420 19.451 1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -21.432 20.643 4.623 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -23.477 21.398 3.318 1.00 0.00 H new ATOM 1207 N HIS A 78 -20.728 14.812 0.079 1.00 0.00 N ATOM 1208 CA HIS A 78 -20.669 13.515 -0.578 1.00 0.00 C ATOM 1209 C HIS A 78 -20.812 12.391 0.449 1.00 0.00 C ATOM 1210 O HIS A 78 -19.815 11.859 0.942 1.00 0.00 O ATOM 1211 CB HIS A 78 -19.352 13.382 -1.359 1.00 0.00 C ATOM 1212 CG HIS A 78 -19.329 12.259 -2.352 1.00 0.00 C ATOM 1213 ND1 HIS A 78 -19.233 12.466 -3.712 1.00 0.00 N ATOM 1214 CD2 HIS A 78 -19.353 10.917 -2.181 1.00 0.00 C ATOM 1215 CE1 HIS A 78 -19.200 11.301 -4.330 1.00 0.00 C ATOM 1216 NE2 HIS A 78 -19.271 10.344 -3.425 1.00 0.00 N ATOM 0 H HIS A 78 -19.823 15.271 0.185 1.00 0.00 H new ATOM 0 HA HIS A 78 -21.497 13.435 -1.282 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -19.159 14.318 -1.883 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -18.536 13.240 -0.650 1.00 0.00 H new ATOM 0 HD1 HIS A 78 -19.194 13.377 -4.169 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -19.424 10.393 -1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -19.127 11.155 -5.398 1.00 0.00 H new ATOM 1225 N HIS A 79 -22.065 12.091 0.805 1.00 0.00 N ATOM 1226 CA HIS A 79 -22.414 11.000 1.732 1.00 0.00 C ATOM 1227 C HIS A 79 -22.066 11.358 3.182 1.00 0.00 C ATOM 1228 O HIS A 79 -22.505 10.687 4.116 1.00 0.00 O ATOM 1229 CB HIS A 79 -21.718 9.692 1.328 1.00 0.00 C ATOM 1230 CG HIS A 79 -22.396 8.455 1.834 1.00 0.00 C ATOM 1231 ND1 HIS A 79 -22.052 7.827 3.012 1.00 0.00 N ATOM 1232 CD2 HIS A 79 -23.396 7.721 1.299 1.00 0.00 C ATOM 1233 CE1 HIS A 79 -22.811 6.759 3.175 1.00 0.00 C ATOM 1234 NE2 HIS A 79 -23.636 6.672 2.151 1.00 0.00 N ATOM 0 H HIS A 79 -22.876 12.601 0.456 1.00 0.00 H new ATOM 0 HA HIS A 79 -23.493 10.856 1.669 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -21.663 9.644 0.240 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -20.693 9.709 1.699 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -23.912 7.922 0.372 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -22.764 6.072 4.007 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -24.338 5.945 2.014 1.00 0.00 H new ATOM 1243 N HIS A 80 -21.281 12.416 3.358 1.00 0.00 N ATOM 1244 CA HIS A 80 -20.871 12.889 4.677 1.00 0.00 C ATOM 1245 C HIS A 80 -20.065 14.172 4.522 1.00 0.00 C ATOM 1246 O HIS A 80 -19.325 14.538 5.459 1.00 0.00 O ATOM 1247 CB HIS A 80 -20.047 11.824 5.428 1.00 0.00 C ATOM 1248 CG HIS A 80 -18.755 11.444 4.759 1.00 0.00 C ATOM 1249 ND1 HIS A 80 -17.526 11.892 5.187 1.00 0.00 N ATOM 1250 CD2 HIS A 80 -18.508 10.631 3.706 1.00 0.00 C ATOM 1251 CE1 HIS A 80 -16.579 11.375 4.428 1.00 0.00 C ATOM 1252 NE2 HIS A 80 -17.147 10.602 3.520 1.00 0.00 N ATOM 1253 OXT HIS A 80 -20.164 14.797 3.445 1.00 0.00 O ATOM 0 H HIS A 80 -20.910 12.972 2.588 1.00 0.00 H new ATOM 0 HA HIS A 80 -21.765 13.086 5.269 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -19.827 12.194 6.430 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -20.657 10.928 5.546 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -19.245 10.102 3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -15.519 11.554 4.532 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -16.657 10.071 2.800 1.00 0.00 H new TER 1262 HIS A 80