USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 508 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 71 MET CE :methyl -165:sc= -0.0321 (180deg=-0.308) USER MOD Set 1.2: A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 26 THR OG1 : rot -128:sc= 0.632 USER MOD Set 2.2: A 62 THR OG1 : rot 161:sc= 0.0473 USER MOD Set 3.1: A 5 THR OG1 : rot -75:sc= 1.55 USER MOD Set 3.2: A 8 GLN : amide:sc= 0.923 K(o=2.5,f=1.6) USER MOD Single : A 9 LYS NZ :NH3+ -176:sc= -0.686 (180deg=-0.718) USER MOD Single : A 10 GLN : amide:sc= 0.819 K(o=0.82,f=-0.15) USER MOD Single : A 21 THR OG1 : rot -13:sc= 1.14 USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 0.836 (180deg=0.691) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl -172:sc= -1.21 (180deg=-1.53) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 171:sc=-0.00719 (180deg=-0.107) USER MOD Single : A 50 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0579) USER MOD Single : A 51 MET CE :methyl 170:sc= 0 (180deg=-0.138) USER MOD Single : A 53 SER OG : rot 76:sc= 1.12 USER MOD Single : A 57 LYS NZ :NH3+ 176:sc= 1.08 (180deg=1.07) USER MOD Single : A 70 THR OG1 : rot 74:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 67 N THR A 5 14.833 17.023 -10.394 1.00 0.00 N ATOM 68 CA THR A 5 16.124 17.697 -10.386 1.00 0.00 C ATOM 69 C THR A 5 16.057 18.964 -11.245 1.00 0.00 C ATOM 70 O THR A 5 15.129 19.155 -12.033 1.00 0.00 O ATOM 71 CB THR A 5 17.209 16.764 -10.943 1.00 0.00 C ATOM 72 OG1 THR A 5 16.854 16.347 -12.247 1.00 0.00 O ATOM 73 CG2 THR A 5 17.438 15.549 -10.038 1.00 0.00 C ATOM 0 HA THR A 5 16.371 17.966 -9.359 1.00 0.00 H new ATOM 0 HB THR A 5 18.146 17.321 -10.979 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.145 15.673 -12.193 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.213 14.915 -10.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.752 15.885 -9.050 1.00 0.00 H new ATOM 0 HG23 THR A 5 16.512 14.981 -9.950 1.00 0.00 H new ATOM 81 N GLU A 6 17.067 19.832 -11.123 1.00 0.00 N ATOM 82 CA GLU A 6 17.221 20.972 -12.002 1.00 0.00 C ATOM 83 C GLU A 6 17.192 20.513 -13.463 1.00 0.00 C ATOM 84 O GLU A 6 16.489 21.109 -14.275 1.00 0.00 O ATOM 85 CB GLU A 6 18.520 21.702 -11.640 1.00 0.00 C ATOM 86 CG GLU A 6 18.606 23.040 -12.375 1.00 0.00 C ATOM 87 CD GLU A 6 19.858 23.814 -11.977 1.00 0.00 C ATOM 88 OE1 GLU A 6 20.945 23.397 -12.434 1.00 0.00 O ATOM 89 OE2 GLU A 6 19.707 24.790 -11.213 1.00 0.00 O ATOM 0 H GLU A 6 17.793 19.755 -10.411 1.00 0.00 H new ATOM 0 HA GLU A 6 16.395 21.671 -11.875 1.00 0.00 H new ATOM 0 HB2 GLU A 6 18.563 21.868 -10.564 1.00 0.00 H new ATOM 0 HB3 GLU A 6 19.377 21.082 -11.901 1.00 0.00 H new ATOM 0 HG2 GLU A 6 18.611 22.866 -13.451 1.00 0.00 H new ATOM 0 HG3 GLU A 6 17.721 23.637 -12.152 1.00 0.00 H new ATOM 96 N GLU A 7 17.928 19.439 -13.774 1.00 0.00 N ATOM 97 CA GLU A 7 17.935 18.819 -15.091 1.00 0.00 C ATOM 98 C GLU A 7 16.503 18.541 -15.552 1.00 0.00 C ATOM 99 O GLU A 7 16.081 19.041 -16.595 1.00 0.00 O ATOM 100 CB GLU A 7 18.769 17.531 -15.066 1.00 0.00 C ATOM 101 CG GLU A 7 20.242 17.798 -14.727 1.00 0.00 C ATOM 102 CD GLU A 7 21.046 16.501 -14.725 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.007 15.813 -13.682 1.00 0.00 O ATOM 104 OE2 GLU A 7 21.670 16.216 -15.770 1.00 0.00 O ATOM 0 H GLU A 7 18.541 18.975 -13.104 1.00 0.00 H new ATOM 0 HA GLU A 7 18.393 19.504 -15.805 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.349 16.843 -14.333 1.00 0.00 H new ATOM 0 HB3 GLU A 7 18.705 17.040 -16.037 1.00 0.00 H new ATOM 0 HG2 GLU A 7 20.666 18.492 -15.453 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.313 18.276 -13.750 1.00 0.00 H new ATOM 111 N GLN A 8 15.742 17.781 -14.756 1.00 0.00 N ATOM 112 CA GLN A 8 14.348 17.497 -15.078 1.00 0.00 C ATOM 113 C GLN A 8 13.560 18.791 -15.300 1.00 0.00 C ATOM 114 O GLN A 8 12.806 18.883 -16.264 1.00 0.00 O ATOM 115 CB GLN A 8 13.706 16.634 -13.990 1.00 0.00 C ATOM 116 CG GLN A 8 14.236 15.195 -14.022 1.00 0.00 C ATOM 117 CD GLN A 8 13.982 14.524 -12.681 1.00 0.00 C ATOM 118 OE1 GLN A 8 14.856 14.532 -11.821 1.00 0.00 O ATOM 119 NE2 GLN A 8 12.778 14.024 -12.446 1.00 0.00 N ATOM 0 H GLN A 8 16.071 17.356 -13.889 1.00 0.00 H new ATOM 0 HA GLN A 8 14.323 16.933 -16.011 1.00 0.00 H new ATOM 0 HB2 GLN A 8 13.904 17.073 -13.012 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.624 16.627 -14.122 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.746 14.635 -14.818 1.00 0.00 H new ATOM 0 HG3 GLN A 8 15.303 15.195 -14.243 1.00 0.00 H new ATOM 0 HE21 GLN A 8 12.071 14.031 -13.181 1.00 0.00 H new ATOM 0 HE22 GLN A 8 12.558 13.632 -11.530 1.00 0.00 H new ATOM 128 N LYS A 9 13.733 19.803 -14.445 1.00 0.00 N ATOM 129 CA LYS A 9 13.051 21.076 -14.649 1.00 0.00 C ATOM 130 C LYS A 9 13.448 21.730 -15.982 1.00 0.00 C ATOM 131 O LYS A 9 12.584 22.265 -16.677 1.00 0.00 O ATOM 132 CB LYS A 9 13.233 21.999 -13.438 1.00 0.00 C ATOM 133 CG LYS A 9 12.477 21.418 -12.232 1.00 0.00 C ATOM 134 CD LYS A 9 12.396 22.389 -11.044 1.00 0.00 C ATOM 135 CE LYS A 9 13.753 22.672 -10.391 1.00 0.00 C ATOM 136 NZ LYS A 9 14.392 21.437 -9.905 1.00 0.00 N ATOM 0 H LYS A 9 14.330 19.764 -13.619 1.00 0.00 H new ATOM 0 HA LYS A 9 11.982 20.880 -14.728 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.292 22.102 -13.202 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.860 22.997 -13.668 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.467 21.146 -12.541 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.970 20.500 -11.910 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.962 23.330 -11.383 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.720 21.978 -10.294 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.408 23.162 -11.111 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.619 23.364 -9.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 15.275 21.675 -9.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.749 20.948 -9.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.604 20.815 -10.711 1.00 0.00 H new ATOM 150 N GLN A 10 14.726 21.662 -16.375 1.00 0.00 N ATOM 151 CA GLN A 10 15.138 22.180 -17.675 1.00 0.00 C ATOM 152 C GLN A 10 14.417 21.408 -18.782 1.00 0.00 C ATOM 153 O GLN A 10 13.819 22.009 -19.670 1.00 0.00 O ATOM 154 CB GLN A 10 16.662 22.129 -17.885 1.00 0.00 C ATOM 155 CG GLN A 10 17.524 22.820 -16.817 1.00 0.00 C ATOM 156 CD GLN A 10 16.853 24.028 -16.167 1.00 0.00 C ATOM 157 OE1 GLN A 10 16.840 25.117 -16.731 1.00 0.00 O ATOM 158 NE2 GLN A 10 16.292 23.846 -14.976 1.00 0.00 N ATOM 0 H GLN A 10 15.479 21.259 -15.817 1.00 0.00 H new ATOM 0 HA GLN A 10 14.859 23.233 -17.712 1.00 0.00 H new ATOM 0 HB2 GLN A 10 16.964 21.083 -17.943 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.889 22.580 -18.851 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.775 22.096 -16.042 1.00 0.00 H new ATOM 0 HG3 GLN A 10 18.462 23.139 -17.272 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.320 22.927 -14.534 1.00 0.00 H new ATOM 0 HE22 GLN A 10 15.833 24.625 -14.504 1.00 0.00 H new ATOM 167 N GLU A 11 14.449 20.074 -18.716 1.00 0.00 N ATOM 168 CA GLU A 11 13.765 19.222 -19.683 1.00 0.00 C ATOM 169 C GLU A 11 12.285 19.614 -19.791 1.00 0.00 C ATOM 170 O GLU A 11 11.771 19.812 -20.891 1.00 0.00 O ATOM 171 CB GLU A 11 13.935 17.747 -19.293 1.00 0.00 C ATOM 172 CG GLU A 11 15.401 17.295 -19.380 1.00 0.00 C ATOM 173 CD GLU A 11 15.609 15.947 -18.695 1.00 0.00 C ATOM 174 OE1 GLU A 11 15.068 14.954 -19.227 1.00 0.00 O ATOM 175 OE2 GLU A 11 16.293 15.935 -17.647 1.00 0.00 O ATOM 0 H GLU A 11 14.949 19.559 -17.992 1.00 0.00 H new ATOM 0 HA GLU A 11 14.212 19.363 -20.667 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.568 17.596 -18.278 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.324 17.126 -19.948 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.700 17.224 -20.426 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.043 18.044 -18.916 1.00 0.00 H new ATOM 182 N ILE A 12 11.606 19.752 -18.649 1.00 0.00 N ATOM 183 CA ILE A 12 10.215 20.183 -18.576 1.00 0.00 C ATOM 184 C ILE A 12 10.045 21.553 -19.244 1.00 0.00 C ATOM 185 O ILE A 12 9.101 21.745 -20.008 1.00 0.00 O ATOM 186 CB ILE A 12 9.734 20.152 -17.110 1.00 0.00 C ATOM 187 CG1 ILE A 12 9.623 18.687 -16.646 1.00 0.00 C ATOM 188 CG2 ILE A 12 8.373 20.842 -16.932 1.00 0.00 C ATOM 189 CD1 ILE A 12 9.556 18.547 -15.123 1.00 0.00 C ATOM 0 H ILE A 12 12.018 19.563 -17.735 1.00 0.00 H new ATOM 0 HA ILE A 12 9.580 19.493 -19.131 1.00 0.00 H new ATOM 0 HB ILE A 12 10.463 20.695 -16.509 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.733 18.238 -17.086 1.00 0.00 H new ATOM 0 HG13 ILE A 12 10.480 18.127 -17.020 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.076 20.795 -15.884 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.450 21.884 -17.241 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.626 20.337 -17.544 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.479 17.493 -14.858 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.458 18.968 -14.679 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.683 19.081 -14.747 1.00 0.00 H new ATOM 201 N ARG A 13 10.941 22.508 -18.975 1.00 0.00 N ATOM 202 CA ARG A 13 10.881 23.811 -19.623 1.00 0.00 C ATOM 203 C ARG A 13 10.984 23.671 -21.144 1.00 0.00 C ATOM 204 O ARG A 13 10.142 24.198 -21.867 1.00 0.00 O ATOM 205 CB ARG A 13 11.940 24.764 -19.039 1.00 0.00 C ATOM 206 CG ARG A 13 12.023 26.113 -19.773 1.00 0.00 C ATOM 207 CD ARG A 13 10.744 26.954 -19.644 1.00 0.00 C ATOM 208 NE ARG A 13 10.447 27.664 -20.894 1.00 0.00 N ATOM 209 CZ ARG A 13 9.299 28.308 -21.139 1.00 0.00 C ATOM 210 NH1 ARG A 13 8.376 28.423 -20.176 1.00 0.00 N ATOM 211 NH2 ARG A 13 9.075 28.831 -22.349 1.00 0.00 N ATOM 0 H ARG A 13 11.711 22.399 -18.315 1.00 0.00 H new ATOM 0 HA ARG A 13 9.909 24.259 -19.416 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.715 24.945 -17.988 1.00 0.00 H new ATOM 0 HB3 ARG A 13 12.915 24.278 -19.077 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.865 26.682 -19.379 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.226 25.933 -20.829 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.906 26.308 -19.382 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.859 27.673 -18.833 1.00 0.00 H new ATOM 0 HE ARG A 13 11.161 27.667 -21.623 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.547 28.020 -19.255 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.502 28.914 -20.364 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.778 28.739 -23.083 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.201 29.322 -22.539 1.00 0.00 H new ATOM 225 N GLU A 14 11.997 22.958 -21.640 1.00 0.00 N ATOM 226 CA GLU A 14 12.167 22.764 -23.074 1.00 0.00 C ATOM 227 C GLU A 14 10.921 22.110 -23.681 1.00 0.00 C ATOM 228 O GLU A 14 10.407 22.579 -24.696 1.00 0.00 O ATOM 229 CB GLU A 14 13.433 21.945 -23.364 1.00 0.00 C ATOM 230 CG GLU A 14 14.717 22.655 -22.907 1.00 0.00 C ATOM 231 CD GLU A 14 14.873 24.034 -23.541 1.00 0.00 C ATOM 232 OE1 GLU A 14 15.213 24.068 -24.743 1.00 0.00 O ATOM 233 OE2 GLU A 14 14.631 25.025 -22.818 1.00 0.00 O ATOM 0 H GLU A 14 12.710 22.507 -21.067 1.00 0.00 H new ATOM 0 HA GLU A 14 12.291 23.739 -23.545 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.359 20.980 -22.863 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.494 21.745 -24.434 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.707 22.756 -21.822 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.580 22.040 -23.163 1.00 0.00 H new ATOM 240 N ALA A 15 10.425 21.045 -23.046 1.00 0.00 N ATOM 241 CA ALA A 15 9.198 20.382 -23.460 1.00 0.00 C ATOM 242 C ALA A 15 8.053 21.392 -23.549 1.00 0.00 C ATOM 243 O ALA A 15 7.406 21.496 -24.586 1.00 0.00 O ATOM 244 CB ALA A 15 8.871 19.236 -22.500 1.00 0.00 C ATOM 0 H ALA A 15 10.868 20.622 -22.230 1.00 0.00 H new ATOM 0 HA ALA A 15 9.336 19.955 -24.453 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.951 18.746 -22.818 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.687 18.514 -22.504 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.742 19.631 -21.492 1.00 0.00 H new ATOM 250 N PHE A 16 7.822 22.158 -22.476 1.00 0.00 N ATOM 251 CA PHE A 16 6.796 23.193 -22.446 1.00 0.00 C ATOM 252 C PHE A 16 6.935 24.119 -23.655 1.00 0.00 C ATOM 253 O PHE A 16 5.990 24.322 -24.417 1.00 0.00 O ATOM 254 CB PHE A 16 6.875 24.002 -21.141 1.00 0.00 C ATOM 255 CG PHE A 16 5.822 25.090 -21.023 1.00 0.00 C ATOM 256 CD1 PHE A 16 6.060 26.375 -21.547 1.00 0.00 C ATOM 257 CD2 PHE A 16 4.566 24.787 -20.470 1.00 0.00 C ATOM 258 CE1 PHE A 16 5.044 27.348 -21.516 1.00 0.00 C ATOM 259 CE2 PHE A 16 3.560 25.766 -20.413 1.00 0.00 C ATOM 260 CZ PHE A 16 3.805 27.048 -20.926 1.00 0.00 C ATOM 0 H PHE A 16 8.346 22.073 -21.605 1.00 0.00 H new ATOM 0 HA PHE A 16 5.821 22.707 -22.489 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.774 23.320 -20.296 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.863 24.457 -21.067 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.023 26.614 -21.973 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.373 23.796 -20.087 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.217 28.324 -21.945 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.601 25.532 -19.975 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.039 27.807 -20.867 1.00 0.00 H new ATOM 270 N ASP A 17 8.136 24.679 -23.810 1.00 0.00 N ATOM 271 CA ASP A 17 8.455 25.640 -24.850 1.00 0.00 C ATOM 272 C ASP A 17 8.122 25.065 -26.229 1.00 0.00 C ATOM 273 O ASP A 17 7.424 25.703 -27.012 1.00 0.00 O ATOM 274 CB ASP A 17 9.930 26.037 -24.725 1.00 0.00 C ATOM 275 CG ASP A 17 10.232 27.296 -25.524 1.00 0.00 C ATOM 276 OD1 ASP A 17 10.463 27.158 -26.744 1.00 0.00 O ATOM 277 OD2 ASP A 17 10.228 28.375 -24.890 1.00 0.00 O ATOM 0 H ASP A 17 8.926 24.468 -23.200 1.00 0.00 H new ATOM 0 HA ASP A 17 7.849 26.538 -24.731 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.177 26.201 -23.676 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.560 25.220 -25.077 1.00 0.00 H new ATOM 282 N LEU A 18 8.588 23.843 -26.503 1.00 0.00 N ATOM 283 CA LEU A 18 8.281 23.134 -27.737 1.00 0.00 C ATOM 284 C LEU A 18 6.771 22.991 -27.910 1.00 0.00 C ATOM 285 O LEU A 18 6.235 23.341 -28.959 1.00 0.00 O ATOM 286 CB LEU A 18 8.996 21.773 -27.749 1.00 0.00 C ATOM 287 CG LEU A 18 8.757 20.971 -29.045 1.00 0.00 C ATOM 288 CD1 LEU A 18 9.991 20.117 -29.350 1.00 0.00 C ATOM 289 CD2 LEU A 18 7.544 20.031 -28.951 1.00 0.00 C ATOM 0 H LEU A 18 9.191 23.320 -25.868 1.00 0.00 H new ATOM 0 HA LEU A 18 8.647 23.710 -28.587 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.067 21.931 -27.620 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.656 21.184 -26.897 1.00 0.00 H new ATOM 0 HG LEU A 18 8.564 21.699 -29.833 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.824 19.550 -30.266 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.859 20.764 -29.478 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.170 19.429 -28.524 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.426 19.494 -29.892 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.699 19.317 -28.142 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.646 20.615 -28.752 1.00 0.00 H new ATOM 301 N PHE A 19 6.086 22.451 -26.898 1.00 0.00 N ATOM 302 CA PHE A 19 4.656 22.200 -26.973 1.00 0.00 C ATOM 303 C PHE A 19 3.880 23.490 -27.224 1.00 0.00 C ATOM 304 O PHE A 19 2.879 23.463 -27.940 1.00 0.00 O ATOM 305 CB PHE A 19 4.157 21.507 -25.699 1.00 0.00 C ATOM 306 CG PHE A 19 4.708 20.119 -25.409 1.00 0.00 C ATOM 307 CD1 PHE A 19 4.884 19.176 -26.442 1.00 0.00 C ATOM 308 CD2 PHE A 19 4.895 19.720 -24.072 1.00 0.00 C ATOM 309 CE1 PHE A 19 5.301 17.867 -26.144 1.00 0.00 C ATOM 310 CE2 PHE A 19 5.284 18.403 -23.773 1.00 0.00 C ATOM 311 CZ PHE A 19 5.518 17.483 -24.811 1.00 0.00 C ATOM 0 H PHE A 19 6.510 22.179 -26.011 1.00 0.00 H new ATOM 0 HA PHE A 19 4.480 21.534 -27.818 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.391 22.149 -24.850 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.071 21.436 -25.755 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.698 19.461 -27.467 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.739 20.429 -23.272 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.455 17.155 -26.942 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.403 18.097 -22.744 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.863 16.485 -24.584 1.00 0.00 H new ATOM 321 N ASP A 20 4.336 24.625 -26.683 1.00 0.00 N ATOM 322 CA ASP A 20 3.784 25.932 -27.025 1.00 0.00 C ATOM 323 C ASP A 20 4.225 26.351 -28.437 1.00 0.00 C ATOM 324 O ASP A 20 4.812 27.415 -28.627 1.00 0.00 O ATOM 325 CB ASP A 20 4.188 26.967 -25.962 1.00 0.00 C ATOM 326 CG ASP A 20 3.538 28.331 -26.195 1.00 0.00 C ATOM 327 OD1 ASP A 20 2.562 28.392 -26.975 1.00 0.00 O ATOM 328 OD2 ASP A 20 4.028 29.308 -25.588 1.00 0.00 O ATOM 0 H ASP A 20 5.093 24.660 -26.001 1.00 0.00 H new ATOM 0 HA ASP A 20 2.696 25.873 -27.034 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.907 26.598 -24.975 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.272 27.080 -25.963 1.00 0.00 H new ATOM 333 N THR A 21 3.896 25.537 -29.442 1.00 0.00 N ATOM 334 CA THR A 21 4.195 25.792 -30.843 1.00 0.00 C ATOM 335 C THR A 21 3.648 27.154 -31.282 1.00 0.00 C ATOM 336 O THR A 21 4.297 27.871 -32.039 1.00 0.00 O ATOM 337 CB THR A 21 3.636 24.653 -31.710 1.00 0.00 C ATOM 338 OG1 THR A 21 2.240 24.497 -31.529 1.00 0.00 O ATOM 339 CG2 THR A 21 4.314 23.313 -31.405 1.00 0.00 C ATOM 0 H THR A 21 3.400 24.658 -29.294 1.00 0.00 H new ATOM 0 HA THR A 21 5.277 25.824 -30.974 1.00 0.00 H new ATOM 0 HB THR A 21 3.844 24.935 -32.742 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.953 25.009 -30.744 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.888 22.537 -32.041 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.384 23.394 -31.599 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.153 23.054 -30.359 1.00 0.00 H new ATOM 377 N GLY A 25 2.721 31.682 -24.952 1.00 0.00 N ATOM 378 CA GLY A 25 3.222 31.818 -23.592 1.00 0.00 C ATOM 379 C GLY A 25 2.611 30.731 -22.712 1.00 0.00 C ATOM 380 O GLY A 25 3.293 30.142 -21.877 1.00 0.00 O ATOM 0 HA2 GLY A 25 4.309 31.738 -23.584 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.972 32.803 -23.198 1.00 0.00 H new ATOM 384 N THR A 26 1.326 30.450 -22.925 1.00 0.00 N ATOM 385 CA THR A 26 0.601 29.349 -22.328 1.00 0.00 C ATOM 386 C THR A 26 0.378 28.272 -23.400 1.00 0.00 C ATOM 387 O THR A 26 0.216 28.591 -24.579 1.00 0.00 O ATOM 388 CB THR A 26 -0.689 29.896 -21.715 1.00 0.00 C ATOM 389 OG1 THR A 26 -1.495 30.485 -22.712 1.00 0.00 O ATOM 390 CG2 THR A 26 -0.416 30.972 -20.659 1.00 0.00 C ATOM 0 H THR A 26 0.745 31.013 -23.546 1.00 0.00 H new ATOM 0 HA THR A 26 1.157 28.874 -21.520 1.00 0.00 H new ATOM 0 HB THR A 26 -1.190 29.048 -21.249 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.748 31.390 -22.435 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.361 31.330 -20.252 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.188 30.549 -19.856 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.120 31.803 -21.117 1.00 0.00 H new ATOM 398 N ILE A 27 0.409 26.994 -23.011 1.00 0.00 N ATOM 399 CA ILE A 27 0.113 25.880 -23.908 1.00 0.00 C ATOM 400 C ILE A 27 -1.403 25.803 -24.055 1.00 0.00 C ATOM 401 O ILE A 27 -2.086 25.616 -23.053 1.00 0.00 O ATOM 402 CB ILE A 27 0.676 24.574 -23.321 1.00 0.00 C ATOM 403 CG1 ILE A 27 2.201 24.598 -23.456 1.00 0.00 C ATOM 404 CG2 ILE A 27 0.135 23.316 -24.018 1.00 0.00 C ATOM 405 CD1 ILE A 27 2.838 23.381 -22.793 1.00 0.00 C ATOM 0 H ILE A 27 0.641 26.705 -22.061 1.00 0.00 H new ATOM 0 HA ILE A 27 0.575 26.028 -24.884 1.00 0.00 H new ATOM 0 HB ILE A 27 0.362 24.522 -22.278 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.474 24.624 -24.511 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.594 25.508 -23.003 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.570 22.429 -23.558 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.950 23.282 -23.917 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.400 23.343 -25.075 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.921 23.430 -22.907 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.585 23.370 -21.733 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.464 22.472 -23.264 1.00 0.00 H new ATOM 417 N ASP A 28 -1.941 25.919 -25.270 1.00 0.00 N ATOM 418 CA ASP A 28 -3.373 25.746 -25.486 1.00 0.00 C ATOM 419 C ASP A 28 -3.787 24.302 -25.192 1.00 0.00 C ATOM 420 O ASP A 28 -3.022 23.380 -25.468 1.00 0.00 O ATOM 421 CB ASP A 28 -3.738 26.147 -26.919 1.00 0.00 C ATOM 422 CG ASP A 28 -5.237 26.019 -27.172 1.00 0.00 C ATOM 423 OD1 ASP A 28 -5.660 24.900 -27.541 1.00 0.00 O ATOM 424 OD2 ASP A 28 -5.938 27.034 -26.981 1.00 0.00 O ATOM 0 H ASP A 28 -1.408 26.131 -26.113 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.918 26.395 -24.800 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.424 27.175 -27.101 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.194 25.518 -27.624 1.00 0.00 H new ATOM 429 N ALA A 29 -5.004 24.095 -24.677 1.00 0.00 N ATOM 430 CA ALA A 29 -5.581 22.769 -24.462 1.00 0.00 C ATOM 431 C ALA A 29 -5.253 21.779 -25.594 1.00 0.00 C ATOM 432 O ALA A 29 -4.793 20.666 -25.341 1.00 0.00 O ATOM 433 CB ALA A 29 -7.096 22.912 -24.291 1.00 0.00 C ATOM 0 H ALA A 29 -5.622 24.856 -24.395 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.134 22.351 -23.560 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.538 21.929 -24.130 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.307 23.550 -23.433 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.523 23.359 -25.189 1.00 0.00 H new ATOM 439 N LYS A 30 -5.459 22.195 -26.848 1.00 0.00 N ATOM 440 CA LYS A 30 -5.164 21.373 -28.016 1.00 0.00 C ATOM 441 C LYS A 30 -3.677 21.009 -28.077 1.00 0.00 C ATOM 442 O LYS A 30 -3.330 19.853 -28.319 1.00 0.00 O ATOM 443 CB LYS A 30 -5.596 22.100 -29.296 1.00 0.00 C ATOM 444 CG LYS A 30 -7.111 22.352 -29.318 1.00 0.00 C ATOM 445 CD LYS A 30 -7.585 22.912 -30.668 1.00 0.00 C ATOM 446 CE LYS A 30 -6.950 24.258 -31.045 1.00 0.00 C ATOM 447 NZ LYS A 30 -7.174 25.286 -30.014 1.00 0.00 N ATOM 0 H LYS A 30 -5.836 23.115 -27.077 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.729 20.445 -27.931 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.067 23.050 -29.372 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.312 21.507 -30.166 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.636 21.420 -29.108 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.373 23.051 -28.524 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.362 22.185 -31.449 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.668 23.028 -30.641 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.879 24.123 -31.195 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.364 24.600 -31.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.896 26.217 -30.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.181 25.303 -29.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.603 25.065 -29.173 1.00 0.00 H new ATOM 461 N GLU A 31 -2.794 21.984 -27.846 1.00 0.00 N ATOM 462 CA GLU A 31 -1.361 21.738 -27.808 1.00 0.00 C ATOM 463 C GLU A 31 -1.038 20.732 -26.700 1.00 0.00 C ATOM 464 O GLU A 31 -0.236 19.827 -26.916 1.00 0.00 O ATOM 465 CB GLU A 31 -0.582 23.043 -27.614 1.00 0.00 C ATOM 466 CG GLU A 31 -0.679 23.995 -28.812 1.00 0.00 C ATOM 467 CD GLU A 31 0.095 25.282 -28.538 1.00 0.00 C ATOM 468 OE1 GLU A 31 -0.269 25.958 -27.550 1.00 0.00 O ATOM 469 OE2 GLU A 31 1.042 25.560 -29.307 1.00 0.00 O ATOM 0 H GLU A 31 -3.055 22.956 -27.682 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.053 21.316 -28.764 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.955 23.551 -26.725 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.466 22.808 -27.431 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.283 23.508 -29.703 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.724 24.229 -29.014 1.00 0.00 H new ATOM 476 N LEU A 32 -1.656 20.859 -25.521 1.00 0.00 N ATOM 477 CA LEU A 32 -1.440 19.875 -24.461 1.00 0.00 C ATOM 478 C LEU A 32 -1.906 18.488 -24.914 1.00 0.00 C ATOM 479 O LEU A 32 -1.234 17.488 -24.676 1.00 0.00 O ATOM 480 CB LEU A 32 -2.130 20.267 -23.146 1.00 0.00 C ATOM 481 CG LEU A 32 -1.430 19.604 -21.940 1.00 0.00 C ATOM 482 CD1 LEU A 32 -0.159 20.355 -21.517 1.00 0.00 C ATOM 483 CD2 LEU A 32 -2.405 19.512 -20.761 1.00 0.00 C ATOM 0 H LEU A 32 -2.296 21.617 -25.282 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.368 19.848 -24.265 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.114 21.351 -23.031 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.177 19.965 -23.175 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.125 18.604 -22.247 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.296 19.849 -20.665 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.546 20.373 -22.348 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.416 21.377 -21.237 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.907 19.043 -19.912 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.733 20.513 -20.482 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.269 18.914 -21.050 1.00 0.00 H new ATOM 495 N LYS A 33 -3.066 18.410 -25.567 1.00 0.00 N ATOM 496 CA LYS A 33 -3.584 17.150 -26.079 1.00 0.00 C ATOM 497 C LYS A 33 -2.599 16.517 -27.072 1.00 0.00 C ATOM 498 O LYS A 33 -2.265 15.339 -26.943 1.00 0.00 O ATOM 499 CB LYS A 33 -4.995 17.386 -26.622 1.00 0.00 C ATOM 500 CG LYS A 33 -5.740 16.089 -26.949 1.00 0.00 C ATOM 501 CD LYS A 33 -7.145 16.424 -27.467 1.00 0.00 C ATOM 502 CE LYS A 33 -7.967 15.153 -27.705 1.00 0.00 C ATOM 503 NZ LYS A 33 -9.287 15.468 -28.282 1.00 0.00 N ATOM 0 H LYS A 33 -3.666 19.214 -25.753 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.676 16.408 -25.286 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.569 17.952 -25.889 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.933 17.999 -27.521 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.190 15.520 -27.699 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.808 15.462 -26.060 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.658 17.062 -26.747 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.068 16.989 -28.396 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.424 14.487 -28.376 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.097 14.620 -26.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.820 14.587 -28.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.813 16.084 -27.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.161 15.955 -29.192 1.00 0.00 H new ATOM 517 N VAL A 34 -2.091 17.301 -28.026 1.00 0.00 N ATOM 518 CA VAL A 34 -1.014 16.872 -28.916 1.00 0.00 C ATOM 519 C VAL A 34 0.218 16.449 -28.107 1.00 0.00 C ATOM 520 O VAL A 34 0.847 15.448 -28.435 1.00 0.00 O ATOM 521 CB VAL A 34 -0.677 17.996 -29.915 1.00 0.00 C ATOM 522 CG1 VAL A 34 0.629 17.727 -30.679 1.00 0.00 C ATOM 523 CG2 VAL A 34 -1.821 18.162 -30.925 1.00 0.00 C ATOM 0 H VAL A 34 -2.416 18.252 -28.202 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.346 16.003 -29.484 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.546 18.909 -29.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.822 18.548 -31.370 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.454 17.647 -29.972 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.538 16.796 -31.238 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.574 18.958 -31.627 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.963 17.229 -31.470 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.739 18.417 -30.396 1.00 0.00 H new ATOM 533 N ALA A 35 0.586 17.195 -27.062 1.00 0.00 N ATOM 534 CA ALA A 35 1.726 16.853 -26.224 1.00 0.00 C ATOM 535 C ALA A 35 1.544 15.459 -25.627 1.00 0.00 C ATOM 536 O ALA A 35 2.396 14.593 -25.806 1.00 0.00 O ATOM 537 CB ALA A 35 1.935 17.906 -25.133 1.00 0.00 C ATOM 0 H ALA A 35 0.102 18.047 -26.779 1.00 0.00 H new ATOM 0 HA ALA A 35 2.623 16.841 -26.843 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.792 17.629 -24.519 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.117 18.877 -25.594 1.00 0.00 H new ATOM 0 HB3 ALA A 35 1.044 17.963 -24.507 1.00 0.00 H new ATOM 543 N MET A 36 0.428 15.223 -24.938 1.00 0.00 N ATOM 544 CA MET A 36 0.103 13.926 -24.359 1.00 0.00 C ATOM 545 C MET A 36 0.102 12.839 -25.433 1.00 0.00 C ATOM 546 O MET A 36 0.709 11.784 -25.248 1.00 0.00 O ATOM 547 CB MET A 36 -1.219 14.024 -23.594 1.00 0.00 C ATOM 548 CG MET A 36 -0.973 14.738 -22.258 1.00 0.00 C ATOM 549 SD MET A 36 -2.438 15.047 -21.248 1.00 0.00 S ATOM 550 CE MET A 36 -3.283 16.210 -22.332 1.00 0.00 C ATOM 0 H MET A 36 -0.281 15.936 -24.766 1.00 0.00 H new ATOM 0 HA MET A 36 0.870 13.636 -23.641 1.00 0.00 H new ATOM 0 HB2 MET A 36 -1.955 14.571 -24.183 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.627 13.029 -23.419 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.271 14.143 -21.674 1.00 0.00 H new ATOM 0 HG3 MET A 36 -0.488 15.693 -22.462 1.00 0.00 H new ATOM 0 HE1 MET A 36 -4.147 16.627 -21.815 1.00 0.00 H new ATOM 0 HE2 MET A 36 -2.600 17.015 -22.605 1.00 0.00 H new ATOM 0 HE3 MET A 36 -3.614 15.693 -23.233 1.00 0.00 H new ATOM 560 N ARG A 37 -0.551 13.095 -26.566 1.00 0.00 N ATOM 561 CA ARG A 37 -0.501 12.201 -27.714 1.00 0.00 C ATOM 562 C ARG A 37 0.954 11.837 -28.053 1.00 0.00 C ATOM 563 O ARG A 37 1.304 10.659 -28.084 1.00 0.00 O ATOM 564 CB ARG A 37 -1.273 12.840 -28.879 1.00 0.00 C ATOM 565 CG ARG A 37 -1.073 12.140 -30.223 1.00 0.00 C ATOM 566 CD ARG A 37 -1.483 10.670 -30.190 1.00 0.00 C ATOM 567 NE ARG A 37 -2.939 10.496 -30.120 1.00 0.00 N ATOM 568 CZ ARG A 37 -3.550 9.361 -29.746 1.00 0.00 C ATOM 569 NH1 ARG A 37 -2.938 8.468 -28.959 1.00 0.00 N ATOM 570 NH2 ARG A 37 -4.796 9.122 -30.169 1.00 0.00 N ATOM 0 H ARG A 37 -1.126 13.925 -26.710 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.990 11.254 -27.487 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.336 12.842 -28.638 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.966 13.881 -28.975 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.653 12.657 -30.987 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.025 12.214 -30.514 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.103 10.170 -31.080 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.020 10.186 -29.330 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.526 11.291 -30.373 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.988 8.644 -28.631 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.421 7.612 -28.687 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -5.270 9.798 -30.768 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.273 8.264 -29.893 1.00 0.00 H new ATOM 584 N ALA A 38 1.817 12.834 -28.270 1.00 0.00 N ATOM 585 CA ALA A 38 3.227 12.628 -28.583 1.00 0.00 C ATOM 586 C ALA A 38 3.944 11.849 -27.474 1.00 0.00 C ATOM 587 O ALA A 38 4.763 10.978 -27.756 1.00 0.00 O ATOM 588 CB ALA A 38 3.904 13.978 -28.837 1.00 0.00 C ATOM 0 H ALA A 38 1.549 13.817 -28.232 1.00 0.00 H new ATOM 0 HA ALA A 38 3.294 12.025 -29.488 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.957 13.819 -29.070 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.418 14.477 -29.675 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.820 14.601 -27.946 1.00 0.00 H new ATOM 594 N LEU A 39 3.616 12.141 -26.213 1.00 0.00 N ATOM 595 CA LEU A 39 4.122 11.427 -25.044 1.00 0.00 C ATOM 596 C LEU A 39 3.614 9.975 -24.989 1.00 0.00 C ATOM 597 O LEU A 39 4.049 9.218 -24.125 1.00 0.00 O ATOM 598 CB LEU A 39 3.734 12.188 -23.761 1.00 0.00 C ATOM 599 CG LEU A 39 4.435 13.549 -23.584 1.00 0.00 C ATOM 600 CD1 LEU A 39 3.641 14.440 -22.613 1.00 0.00 C ATOM 601 CD2 LEU A 39 5.859 13.358 -23.049 1.00 0.00 C ATOM 0 H LEU A 39 2.976 12.898 -25.974 1.00 0.00 H new ATOM 0 HA LEU A 39 5.208 11.381 -25.123 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.656 12.347 -23.761 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.964 11.561 -22.899 1.00 0.00 H new ATOM 0 HG LEU A 39 4.482 14.032 -24.560 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.150 15.397 -22.499 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.639 14.606 -23.008 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.571 13.949 -21.643 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.337 14.331 -22.931 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.820 12.853 -22.084 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.434 12.754 -23.751 1.00 0.00 H new ATOM 613 N GLY A 40 2.707 9.571 -25.886 1.00 0.00 N ATOM 614 CA GLY A 40 2.243 8.198 -26.010 1.00 0.00 C ATOM 615 C GLY A 40 0.964 7.941 -25.217 1.00 0.00 C ATOM 616 O GLY A 40 0.601 6.787 -24.998 1.00 0.00 O ATOM 0 H GLY A 40 2.271 10.206 -26.555 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.067 7.971 -27.061 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.024 7.521 -25.664 1.00 0.00 H new ATOM 620 N PHE A 41 0.259 8.996 -24.800 1.00 0.00 N ATOM 621 CA PHE A 41 -1.050 8.850 -24.182 1.00 0.00 C ATOM 622 C PHE A 41 -2.093 8.557 -25.262 1.00 0.00 C ATOM 623 O PHE A 41 -1.859 8.774 -26.453 1.00 0.00 O ATOM 624 CB PHE A 41 -1.456 10.137 -23.445 1.00 0.00 C ATOM 625 CG PHE A 41 -0.732 10.435 -22.141 1.00 0.00 C ATOM 626 CD1 PHE A 41 0.660 10.653 -22.121 1.00 0.00 C ATOM 627 CD2 PHE A 41 -1.470 10.584 -20.950 1.00 0.00 C ATOM 628 CE1 PHE A 41 1.309 10.992 -20.922 1.00 0.00 C ATOM 629 CE2 PHE A 41 -0.822 10.933 -19.752 1.00 0.00 C ATOM 630 CZ PHE A 41 0.568 11.134 -19.737 1.00 0.00 C ATOM 0 H PHE A 41 0.579 9.961 -24.882 1.00 0.00 H new ATOM 0 HA PHE A 41 -0.999 8.030 -23.466 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.301 10.979 -24.120 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -2.525 10.087 -23.237 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.231 10.559 -23.033 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.539 10.429 -20.957 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.378 11.144 -20.911 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.393 11.047 -18.843 1.00 0.00 H new ATOM 0 HZ PHE A 41 1.066 11.397 -18.816 1.00 0.00 H new ATOM 640 N GLU A 42 -3.269 8.115 -24.811 1.00 0.00 N ATOM 641 CA GLU A 42 -4.480 7.981 -25.601 1.00 0.00 C ATOM 642 C GLU A 42 -5.461 9.010 -25.023 1.00 0.00 C ATOM 643 O GLU A 42 -6.033 8.741 -23.969 1.00 0.00 O ATOM 644 CB GLU A 42 -5.021 6.549 -25.485 1.00 0.00 C ATOM 645 CG GLU A 42 -4.029 5.529 -26.059 1.00 0.00 C ATOM 646 CD GLU A 42 -4.625 4.125 -26.068 1.00 0.00 C ATOM 647 OE1 GLU A 42 -4.608 3.494 -24.988 1.00 0.00 O ATOM 648 OE2 GLU A 42 -5.098 3.716 -27.150 1.00 0.00 O ATOM 0 H GLU A 42 -3.402 7.830 -23.841 1.00 0.00 H new ATOM 0 HA GLU A 42 -4.312 8.162 -26.663 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.220 6.317 -24.439 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.971 6.473 -26.014 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.754 5.817 -27.074 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.114 5.535 -25.467 1.00 0.00 H new ATOM 655 N PRO A 43 -5.599 10.204 -25.623 1.00 0.00 N ATOM 656 CA PRO A 43 -6.400 11.295 -25.084 1.00 0.00 C ATOM 657 C PRO A 43 -7.861 10.940 -24.768 1.00 0.00 C ATOM 658 O PRO A 43 -8.760 11.158 -25.580 1.00 0.00 O ATOM 659 CB PRO A 43 -6.285 12.427 -26.105 1.00 0.00 C ATOM 660 CG PRO A 43 -4.891 12.216 -26.687 1.00 0.00 C ATOM 661 CD PRO A 43 -4.797 10.692 -26.736 1.00 0.00 C ATOM 0 HA PRO A 43 -6.016 11.577 -24.104 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.058 12.361 -26.871 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.384 13.406 -25.636 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.789 12.663 -27.676 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.115 12.653 -26.058 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.172 10.308 -27.685 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.762 10.362 -26.645 1.00 0.00 H new ATOM 669 N LYS A 44 -8.110 10.454 -23.552 1.00 0.00 N ATOM 670 CA LYS A 44 -9.446 10.237 -23.019 1.00 0.00 C ATOM 671 C LYS A 44 -10.157 11.587 -22.828 1.00 0.00 C ATOM 672 O LYS A 44 -10.170 12.140 -21.730 1.00 0.00 O ATOM 673 CB LYS A 44 -9.363 9.440 -21.707 1.00 0.00 C ATOM 674 CG LYS A 44 -8.626 8.096 -21.811 1.00 0.00 C ATOM 675 CD LYS A 44 -9.158 7.154 -22.901 1.00 0.00 C ATOM 676 CE LYS A 44 -10.639 6.812 -22.697 1.00 0.00 C ATOM 677 NZ LYS A 44 -11.091 5.796 -23.663 1.00 0.00 N ATOM 0 H LYS A 44 -7.370 10.196 -22.900 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.034 9.650 -23.724 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.864 10.054 -20.957 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -10.375 9.256 -21.346 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.570 8.290 -22.001 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.688 7.588 -20.849 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.025 7.619 -23.878 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.571 6.235 -22.903 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.794 6.446 -21.682 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.241 7.714 -22.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.096 5.585 -23.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.965 6.156 -24.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.531 4.928 -23.541 1.00 0.00 H new ATOM 691 N LYS A 45 -10.728 12.103 -23.921 1.00 0.00 N ATOM 692 CA LYS A 45 -11.293 13.441 -24.085 1.00 0.00 C ATOM 693 C LYS A 45 -11.888 14.039 -22.806 1.00 0.00 C ATOM 694 O LYS A 45 -11.488 15.126 -22.396 1.00 0.00 O ATOM 695 CB LYS A 45 -12.338 13.392 -25.210 1.00 0.00 C ATOM 696 CG LYS A 45 -12.916 14.775 -25.546 1.00 0.00 C ATOM 697 CD LYS A 45 -13.974 14.645 -26.647 1.00 0.00 C ATOM 698 CE LYS A 45 -14.614 16.006 -26.940 1.00 0.00 C ATOM 699 NZ LYS A 45 -15.662 15.893 -27.969 1.00 0.00 N ATOM 0 H LYS A 45 -10.812 11.553 -24.776 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.473 14.111 -24.343 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -11.883 12.966 -26.104 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.149 12.725 -24.917 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -13.359 15.220 -24.655 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.119 15.442 -25.873 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -13.517 14.249 -27.554 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -14.741 13.934 -26.340 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.043 16.414 -26.024 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -13.848 16.707 -27.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.077 16.830 -28.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -15.246 15.526 -28.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.404 15.243 -27.639 1.00 0.00 H new ATOM 713 N GLU A 46 -12.870 13.374 -22.195 1.00 0.00 N ATOM 714 CA GLU A 46 -13.574 13.937 -21.050 1.00 0.00 C ATOM 715 C GLU A 46 -12.609 14.161 -19.882 1.00 0.00 C ATOM 716 O GLU A 46 -12.537 15.253 -19.318 1.00 0.00 O ATOM 717 CB GLU A 46 -14.757 13.036 -20.660 1.00 0.00 C ATOM 718 CG GLU A 46 -15.696 12.736 -21.840 1.00 0.00 C ATOM 719 CD GLU A 46 -16.173 14.005 -22.539 1.00 0.00 C ATOM 720 OE1 GLU A 46 -16.865 14.796 -21.864 1.00 0.00 O ATOM 721 OE2 GLU A 46 -15.821 14.168 -23.728 1.00 0.00 O ATOM 0 H GLU A 46 -13.192 12.448 -22.476 1.00 0.00 H new ATOM 0 HA GLU A 46 -13.979 14.912 -21.322 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -14.375 12.097 -20.259 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -15.325 13.516 -19.863 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -15.180 12.100 -22.559 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -16.559 12.176 -21.481 1.00 0.00 H new ATOM 728 N GLU A 47 -11.852 13.122 -19.528 1.00 0.00 N ATOM 729 CA GLU A 47 -10.862 13.176 -18.469 1.00 0.00 C ATOM 730 C GLU A 47 -9.805 14.236 -18.789 1.00 0.00 C ATOM 731 O GLU A 47 -9.444 15.029 -17.925 1.00 0.00 O ATOM 732 CB GLU A 47 -10.230 11.792 -18.257 1.00 0.00 C ATOM 733 CG GLU A 47 -11.261 10.712 -17.882 1.00 0.00 C ATOM 734 CD GLU A 47 -11.752 9.887 -19.073 1.00 0.00 C ATOM 735 OE1 GLU A 47 -12.311 10.495 -20.013 1.00 0.00 O ATOM 736 OE2 GLU A 47 -11.560 8.653 -19.026 1.00 0.00 O ATOM 0 H GLU A 47 -11.916 12.210 -19.979 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.350 13.462 -17.537 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.712 11.492 -19.168 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.479 11.858 -17.470 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.819 10.041 -17.145 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -12.117 11.190 -17.405 1.00 0.00 H new ATOM 743 N ILE A 48 -9.328 14.261 -20.037 1.00 0.00 N ATOM 744 CA ILE A 48 -8.391 15.264 -20.530 1.00 0.00 C ATOM 745 C ILE A 48 -8.938 16.669 -20.256 1.00 0.00 C ATOM 746 O ILE A 48 -8.262 17.483 -19.630 1.00 0.00 O ATOM 747 CB ILE A 48 -8.111 15.007 -22.026 1.00 0.00 C ATOM 748 CG1 ILE A 48 -7.288 13.723 -22.234 1.00 0.00 C ATOM 749 CG2 ILE A 48 -7.456 16.203 -22.729 1.00 0.00 C ATOM 750 CD1 ILE A 48 -5.787 13.913 -22.006 1.00 0.00 C ATOM 0 H ILE A 48 -9.589 13.571 -20.742 1.00 0.00 H new ATOM 0 HA ILE A 48 -7.439 15.191 -20.004 1.00 0.00 H new ATOM 0 HB ILE A 48 -9.085 14.867 -22.495 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -7.655 12.952 -21.556 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -7.450 13.358 -23.248 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -7.285 15.960 -23.778 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -8.113 17.070 -22.660 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -6.504 16.430 -22.249 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -5.271 12.967 -22.170 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -5.405 14.660 -22.702 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -5.614 14.248 -20.983 1.00 0.00 H new ATOM 762 N LYS A 49 -10.160 16.959 -20.709 1.00 0.00 N ATOM 763 CA LYS A 49 -10.790 18.258 -20.507 1.00 0.00 C ATOM 764 C LYS A 49 -10.883 18.594 -19.016 1.00 0.00 C ATOM 765 O LYS A 49 -10.514 19.698 -18.610 1.00 0.00 O ATOM 766 CB LYS A 49 -12.175 18.287 -21.171 1.00 0.00 C ATOM 767 CG LYS A 49 -12.111 18.297 -22.707 1.00 0.00 C ATOM 768 CD LYS A 49 -11.760 19.690 -23.256 1.00 0.00 C ATOM 769 CE LYS A 49 -11.679 19.698 -24.787 1.00 0.00 C ATOM 770 NZ LYS A 49 -12.974 19.376 -25.412 1.00 0.00 N ATOM 0 H LYS A 49 -10.738 16.296 -21.226 1.00 0.00 H new ATOM 0 HA LYS A 49 -10.170 19.021 -20.978 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -12.746 17.418 -20.843 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -12.715 19.170 -20.831 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -11.367 17.576 -23.044 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.071 17.978 -23.113 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.511 20.409 -22.929 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -10.806 20.014 -22.840 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.347 20.679 -25.127 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -10.930 18.977 -25.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -12.915 19.540 -26.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -13.207 18.378 -25.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -13.715 19.982 -25.006 1.00 0.00 H new ATOM 784 N LYS A 50 -11.368 17.656 -18.197 1.00 0.00 N ATOM 785 CA LYS A 50 -11.456 17.864 -16.757 1.00 0.00 C ATOM 786 C LYS A 50 -10.084 18.228 -16.183 1.00 0.00 C ATOM 787 O LYS A 50 -9.942 19.277 -15.555 1.00 0.00 O ATOM 788 CB LYS A 50 -12.050 16.628 -16.069 1.00 0.00 C ATOM 789 CG LYS A 50 -13.545 16.494 -16.384 1.00 0.00 C ATOM 790 CD LYS A 50 -14.102 15.203 -15.771 1.00 0.00 C ATOM 791 CE LYS A 50 -15.620 15.096 -15.961 1.00 0.00 C ATOM 792 NZ LYS A 50 -15.994 15.038 -17.386 1.00 0.00 N ATOM 0 H LYS A 50 -11.705 16.746 -18.511 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.127 18.701 -16.563 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.523 15.733 -16.400 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.906 16.702 -14.991 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.086 17.355 -15.990 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.698 16.488 -17.463 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.616 14.342 -16.230 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.865 15.173 -14.708 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.987 14.204 -15.453 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.106 15.952 -15.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.016 14.864 -17.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.758 15.941 -17.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.473 14.267 -17.851 1.00 0.00 H new ATOM 806 N MET A 51 -9.071 17.391 -16.421 1.00 0.00 N ATOM 807 CA MET A 51 -7.721 17.620 -15.945 1.00 0.00 C ATOM 808 C MET A 51 -7.237 19.007 -16.373 1.00 0.00 C ATOM 809 O MET A 51 -6.842 19.811 -15.532 1.00 0.00 O ATOM 810 CB MET A 51 -6.800 16.513 -16.471 1.00 0.00 C ATOM 811 CG MET A 51 -5.455 16.559 -15.741 1.00 0.00 C ATOM 812 SD MET A 51 -4.175 15.433 -16.351 1.00 0.00 S ATOM 813 CE MET A 51 -3.810 16.177 -17.956 1.00 0.00 C ATOM 0 H MET A 51 -9.175 16.529 -16.956 1.00 0.00 H new ATOM 0 HA MET A 51 -7.705 17.590 -14.856 1.00 0.00 H new ATOM 0 HB2 MET A 51 -7.269 15.540 -16.326 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.646 16.636 -17.543 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.070 17.577 -15.796 1.00 0.00 H new ATOM 0 HG3 MET A 51 -5.629 16.341 -14.687 1.00 0.00 H new ATOM 0 HE1 MET A 51 -2.922 15.709 -18.380 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.655 16.026 -18.628 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.633 17.245 -17.830 1.00 0.00 H new ATOM 823 N ILE A 52 -7.282 19.292 -17.678 1.00 0.00 N ATOM 824 CA ILE A 52 -6.898 20.586 -18.226 1.00 0.00 C ATOM 825 C ILE A 52 -7.584 21.700 -17.438 1.00 0.00 C ATOM 826 O ILE A 52 -6.913 22.616 -16.977 1.00 0.00 O ATOM 827 CB ILE A 52 -7.205 20.636 -19.738 1.00 0.00 C ATOM 828 CG1 ILE A 52 -6.151 19.790 -20.477 1.00 0.00 C ATOM 829 CG2 ILE A 52 -7.218 22.069 -20.296 1.00 0.00 C ATOM 830 CD1 ILE A 52 -6.473 19.579 -21.958 1.00 0.00 C ATOM 0 H ILE A 52 -7.589 18.623 -18.384 1.00 0.00 H new ATOM 0 HA ILE A 52 -5.823 20.735 -18.123 1.00 0.00 H new ATOM 0 HB ILE A 52 -8.206 20.235 -19.895 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -5.179 20.276 -20.389 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -6.067 18.819 -19.989 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -7.439 22.042 -21.363 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -7.982 22.653 -19.782 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.243 22.529 -20.139 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -5.691 18.975 -22.418 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -7.430 19.066 -22.053 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.528 20.545 -22.460 1.00 0.00 H new ATOM 842 N SER A 53 -8.901 21.614 -17.249 1.00 0.00 N ATOM 843 CA SER A 53 -9.639 22.620 -16.501 1.00 0.00 C ATOM 844 C SER A 53 -9.104 22.761 -15.072 1.00 0.00 C ATOM 845 O SER A 53 -8.854 23.873 -14.615 1.00 0.00 O ATOM 846 CB SER A 53 -11.136 22.296 -16.513 1.00 0.00 C ATOM 847 OG SER A 53 -11.592 22.145 -17.844 1.00 0.00 O ATOM 0 H SER A 53 -9.477 20.852 -17.607 1.00 0.00 H new ATOM 0 HA SER A 53 -9.495 23.584 -16.989 1.00 0.00 H new ATOM 0 HB2 SER A 53 -11.322 21.381 -15.951 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.692 23.092 -16.018 1.00 0.00 H new ATOM 0 HG SER A 53 -11.299 21.278 -18.194 1.00 0.00 H new ATOM 853 N GLU A 54 -8.918 21.642 -14.367 1.00 0.00 N ATOM 854 CA GLU A 54 -8.402 21.645 -13.006 1.00 0.00 C ATOM 855 C GLU A 54 -7.028 22.322 -12.931 1.00 0.00 C ATOM 856 O GLU A 54 -6.767 23.075 -11.996 1.00 0.00 O ATOM 857 CB GLU A 54 -8.349 20.213 -12.460 1.00 0.00 C ATOM 858 CG GLU A 54 -9.757 19.647 -12.232 1.00 0.00 C ATOM 859 CD GLU A 54 -9.705 18.166 -11.877 1.00 0.00 C ATOM 860 OE1 GLU A 54 -9.531 17.877 -10.674 1.00 0.00 O ATOM 861 OE2 GLU A 54 -9.828 17.350 -12.817 1.00 0.00 O ATOM 0 H GLU A 54 -9.123 20.711 -14.729 1.00 0.00 H new ATOM 0 HA GLU A 54 -9.080 22.227 -12.382 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.808 19.575 -13.159 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.794 20.200 -11.522 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -10.248 20.199 -11.430 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.358 19.787 -13.130 1.00 0.00 H new ATOM 868 N ILE A 55 -6.141 22.047 -13.891 1.00 0.00 N ATOM 869 CA ILE A 55 -4.815 22.658 -13.928 1.00 0.00 C ATOM 870 C ILE A 55 -4.897 24.130 -14.373 1.00 0.00 C ATOM 871 O ILE A 55 -4.118 24.962 -13.908 1.00 0.00 O ATOM 872 CB ILE A 55 -3.879 21.817 -14.821 1.00 0.00 C ATOM 873 CG1 ILE A 55 -3.754 20.350 -14.361 1.00 0.00 C ATOM 874 CG2 ILE A 55 -2.477 22.434 -14.911 1.00 0.00 C ATOM 875 CD1 ILE A 55 -3.222 20.157 -12.936 1.00 0.00 C ATOM 0 H ILE A 55 -6.322 21.399 -14.658 1.00 0.00 H new ATOM 0 HA ILE A 55 -4.392 22.667 -12.923 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.346 21.822 -15.806 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -4.734 19.878 -14.433 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -3.096 19.824 -15.052 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.847 21.814 -15.548 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.547 23.436 -15.335 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -2.040 22.491 -13.914 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -3.171 19.092 -12.708 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -2.226 20.593 -12.857 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -3.890 20.648 -12.229 1.00 0.00 H new ATOM 887 N ASP A 56 -5.826 24.465 -15.272 1.00 0.00 N ATOM 888 CA ASP A 56 -5.995 25.803 -15.824 1.00 0.00 C ATOM 889 C ASP A 56 -6.687 26.709 -14.801 1.00 0.00 C ATOM 890 O ASP A 56 -7.863 27.045 -14.944 1.00 0.00 O ATOM 891 CB ASP A 56 -6.798 25.686 -17.126 1.00 0.00 C ATOM 892 CG ASP A 56 -6.993 27.003 -17.863 1.00 0.00 C ATOM 893 OD1 ASP A 56 -6.538 28.055 -17.364 1.00 0.00 O ATOM 894 OD2 ASP A 56 -7.635 26.941 -18.932 1.00 0.00 O ATOM 0 H ASP A 56 -6.497 23.792 -15.643 1.00 0.00 H new ATOM 0 HA ASP A 56 -5.029 26.256 -16.047 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.292 24.984 -17.789 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.776 25.262 -16.899 1.00 0.00 H new ATOM 899 N LYS A 57 -5.941 27.139 -13.784 1.00 0.00 N ATOM 900 CA LYS A 57 -6.461 27.878 -12.639 1.00 0.00 C ATOM 901 C LYS A 57 -7.214 29.164 -13.007 1.00 0.00 C ATOM 902 O LYS A 57 -8.001 29.640 -12.192 1.00 0.00 O ATOM 903 CB LYS A 57 -5.331 28.204 -11.648 1.00 0.00 C ATOM 904 CG LYS A 57 -4.487 27.004 -11.192 1.00 0.00 C ATOM 905 CD LYS A 57 -5.342 25.858 -10.639 1.00 0.00 C ATOM 906 CE LYS A 57 -4.447 24.728 -10.121 1.00 0.00 C ATOM 907 NZ LYS A 57 -5.255 23.591 -9.650 1.00 0.00 N ATOM 0 H LYS A 57 -4.935 26.978 -13.734 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.193 27.216 -12.176 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.669 28.938 -12.107 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.768 28.675 -10.767 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.897 26.639 -12.033 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.783 27.330 -10.426 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.978 26.226 -9.834 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.003 25.479 -11.419 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.775 24.398 -10.914 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.823 25.097 -9.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.627 22.812 -9.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.828 23.887 -8.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.882 23.270 -10.415 1.00 0.00 H new ATOM 951 N GLY A 61 -8.253 28.405 -21.112 1.00 0.00 N ATOM 952 CA GLY A 61 -8.182 27.398 -22.157 1.00 0.00 C ATOM 953 C GLY A 61 -6.720 27.001 -22.399 1.00 0.00 C ATOM 954 O GLY A 61 -6.423 26.299 -23.371 1.00 0.00 O ATOM 0 HA2 GLY A 61 -8.763 26.522 -21.870 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -8.620 27.784 -23.077 1.00 0.00 H new ATOM 958 N THR A 62 -5.803 27.453 -21.528 1.00 0.00 N ATOM 959 CA THR A 62 -4.374 27.267 -21.696 1.00 0.00 C ATOM 960 C THR A 62 -3.720 26.910 -20.355 1.00 0.00 C ATOM 961 O THR A 62 -4.288 27.179 -19.298 1.00 0.00 O ATOM 962 CB THR A 62 -3.749 28.532 -22.313 1.00 0.00 C ATOM 963 OG1 THR A 62 -3.672 29.582 -21.365 1.00 0.00 O ATOM 964 CG2 THR A 62 -4.523 29.086 -23.515 1.00 0.00 C ATOM 0 H THR A 62 -6.049 27.963 -20.680 1.00 0.00 H new ATOM 0 HA THR A 62 -4.197 26.436 -22.379 1.00 0.00 H new ATOM 0 HB THR A 62 -2.762 28.208 -22.643 1.00 0.00 H new ATOM 0 HG1 THR A 62 -3.015 30.245 -21.664 1.00 0.00 H new ATOM 0 HG21 THR A 62 -4.020 29.976 -23.893 1.00 0.00 H new ATOM 0 HG22 THR A 62 -4.564 28.331 -24.300 1.00 0.00 H new ATOM 0 HG23 THR A 62 -5.536 29.345 -23.207 1.00 0.00 H new ATOM 972 N ILE A 63 -2.531 26.303 -20.407 1.00 0.00 N ATOM 973 CA ILE A 63 -1.725 25.929 -19.254 1.00 0.00 C ATOM 974 C ILE A 63 -0.473 26.811 -19.236 1.00 0.00 C ATOM 975 O ILE A 63 0.306 26.798 -20.190 1.00 0.00 O ATOM 976 CB ILE A 63 -1.346 24.439 -19.341 1.00 0.00 C ATOM 977 CG1 ILE A 63 -2.546 23.511 -19.598 1.00 0.00 C ATOM 978 CG2 ILE A 63 -0.592 24.003 -18.077 1.00 0.00 C ATOM 979 CD1 ILE A 63 -3.661 23.616 -18.555 1.00 0.00 C ATOM 0 H ILE A 63 -2.091 26.051 -21.292 1.00 0.00 H new ATOM 0 HA ILE A 63 -2.287 26.078 -18.332 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.694 24.341 -20.209 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.961 23.738 -20.580 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.192 22.481 -19.631 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.332 22.947 -18.155 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.318 24.595 -17.974 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.226 24.157 -17.204 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.467 22.929 -18.813 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -3.265 23.359 -17.572 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.046 24.635 -18.536 1.00 0.00 H new ATOM 991 N ASP A 64 -0.276 27.579 -18.163 1.00 0.00 N ATOM 992 CA ASP A 64 0.938 28.359 -17.948 1.00 0.00 C ATOM 993 C ASP A 64 2.084 27.449 -17.494 1.00 0.00 C ATOM 994 O ASP A 64 1.848 26.406 -16.886 1.00 0.00 O ATOM 995 CB ASP A 64 0.660 29.458 -16.914 1.00 0.00 C ATOM 996 CG ASP A 64 1.917 30.262 -16.598 1.00 0.00 C ATOM 997 OD1 ASP A 64 2.204 31.197 -17.373 1.00 0.00 O ATOM 998 OD2 ASP A 64 2.597 29.886 -15.619 1.00 0.00 O ATOM 0 H ASP A 64 -0.962 27.676 -17.414 1.00 0.00 H new ATOM 0 HA ASP A 64 1.240 28.828 -18.884 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -0.115 30.126 -17.291 1.00 0.00 H new ATOM 0 HB3 ASP A 64 0.275 29.008 -15.999 1.00 0.00 H new ATOM 1003 N PHE A 65 3.329 27.857 -17.762 1.00 0.00 N ATOM 1004 CA PHE A 65 4.520 27.104 -17.380 1.00 0.00 C ATOM 1005 C PHE A 65 4.507 26.705 -15.902 1.00 0.00 C ATOM 1006 O PHE A 65 4.809 25.560 -15.580 1.00 0.00 O ATOM 1007 CB PHE A 65 5.787 27.887 -17.750 1.00 0.00 C ATOM 1008 CG PHE A 65 7.086 27.218 -17.328 1.00 0.00 C ATOM 1009 CD1 PHE A 65 7.353 25.887 -17.703 1.00 0.00 C ATOM 1010 CD2 PHE A 65 7.988 27.896 -16.487 1.00 0.00 C ATOM 1011 CE1 PHE A 65 8.478 25.219 -17.188 1.00 0.00 C ATOM 1012 CE2 PHE A 65 9.137 27.241 -16.008 1.00 0.00 C ATOM 1013 CZ PHE A 65 9.375 25.899 -16.348 1.00 0.00 C ATOM 0 H PHE A 65 3.536 28.726 -18.254 1.00 0.00 H new ATOM 0 HA PHE A 65 4.518 26.171 -17.944 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.804 28.037 -18.829 1.00 0.00 H new ATOM 0 HB3 PHE A 65 5.736 28.875 -17.292 1.00 0.00 H new ATOM 0 HD1 PHE A 65 6.692 25.378 -18.388 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.798 28.922 -16.209 1.00 0.00 H new ATOM 0 HE1 PHE A 65 8.652 24.183 -17.438 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.837 27.770 -15.378 1.00 0.00 H new ATOM 0 HZ PHE A 65 10.247 25.391 -15.964 1.00 0.00 H new ATOM 1023 N GLU A 66 4.120 27.613 -15.000 1.00 0.00 N ATOM 1024 CA GLU A 66 4.038 27.301 -13.578 1.00 0.00 C ATOM 1025 C GLU A 66 3.029 26.172 -13.326 1.00 0.00 C ATOM 1026 O GLU A 66 3.306 25.230 -12.583 1.00 0.00 O ATOM 1027 CB GLU A 66 3.670 28.562 -12.783 1.00 0.00 C ATOM 1028 CG GLU A 66 4.732 29.660 -12.938 1.00 0.00 C ATOM 1029 CD GLU A 66 4.377 30.891 -12.110 1.00 0.00 C ATOM 1030 OE1 GLU A 66 3.594 31.717 -12.627 1.00 0.00 O ATOM 1031 OE2 GLU A 66 4.885 30.976 -10.971 1.00 0.00 O ATOM 0 H GLU A 66 3.859 28.571 -15.235 1.00 0.00 H new ATOM 0 HA GLU A 66 5.013 26.953 -13.238 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.705 28.938 -13.123 1.00 0.00 H new ATOM 0 HB3 GLU A 66 3.560 28.308 -11.729 1.00 0.00 H new ATOM 0 HG2 GLU A 66 5.704 29.277 -12.626 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.821 29.938 -13.988 1.00 0.00 H new ATOM 1038 N GLU A 67 1.853 26.260 -13.953 1.00 0.00 N ATOM 1039 CA GLU A 67 0.811 25.252 -13.814 1.00 0.00 C ATOM 1040 C GLU A 67 1.320 23.907 -14.342 1.00 0.00 C ATOM 1041 O GLU A 67 1.185 22.882 -13.677 1.00 0.00 O ATOM 1042 CB GLU A 67 -0.459 25.700 -14.550 1.00 0.00 C ATOM 1043 CG GLU A 67 -1.041 27.009 -13.997 1.00 0.00 C ATOM 1044 CD GLU A 67 -2.244 27.478 -14.815 1.00 0.00 C ATOM 1045 OE1 GLU A 67 -2.126 27.448 -16.059 1.00 0.00 O ATOM 1046 OE2 GLU A 67 -3.249 27.875 -14.187 1.00 0.00 O ATOM 0 H GLU A 67 1.601 27.033 -14.569 1.00 0.00 H new ATOM 0 HA GLU A 67 0.559 25.131 -12.761 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -0.233 25.828 -15.609 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -1.211 24.915 -14.477 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.340 26.865 -12.959 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.272 27.781 -14.004 1.00 0.00 H new ATOM 1053 N PHE A 68 1.939 23.920 -15.526 1.00 0.00 N ATOM 1054 CA PHE A 68 2.547 22.743 -16.136 1.00 0.00 C ATOM 1055 C PHE A 68 3.585 22.118 -15.200 1.00 0.00 C ATOM 1056 O PHE A 68 3.552 20.917 -14.937 1.00 0.00 O ATOM 1057 CB PHE A 68 3.182 23.135 -17.474 1.00 0.00 C ATOM 1058 CG PHE A 68 3.736 21.973 -18.273 1.00 0.00 C ATOM 1059 CD1 PHE A 68 2.855 21.138 -18.985 1.00 0.00 C ATOM 1060 CD2 PHE A 68 5.125 21.832 -18.446 1.00 0.00 C ATOM 1061 CE1 PHE A 68 3.361 20.185 -19.887 1.00 0.00 C ATOM 1062 CE2 PHE A 68 5.627 20.912 -19.382 1.00 0.00 C ATOM 1063 CZ PHE A 68 4.746 20.085 -20.097 1.00 0.00 C ATOM 0 H PHE A 68 2.031 24.763 -16.093 1.00 0.00 H new ATOM 0 HA PHE A 68 1.775 21.995 -16.315 1.00 0.00 H new ATOM 0 HB2 PHE A 68 2.436 23.651 -18.078 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.987 23.846 -17.285 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.789 21.229 -18.839 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.806 22.431 -17.859 1.00 0.00 H new ATOM 0 HE1 PHE A 68 2.685 19.531 -20.418 1.00 0.00 H new ATOM 0 HE2 PHE A 68 6.691 20.841 -19.552 1.00 0.00 H new ATOM 0 HZ PHE A 68 5.134 19.371 -20.809 1.00 0.00 H new ATOM 1073 N LEU A 69 4.504 22.934 -14.684 1.00 0.00 N ATOM 1074 CA LEU A 69 5.525 22.499 -13.746 1.00 0.00 C ATOM 1075 C LEU A 69 4.870 21.877 -12.511 1.00 0.00 C ATOM 1076 O LEU A 69 5.296 20.817 -12.059 1.00 0.00 O ATOM 1077 CB LEU A 69 6.438 23.683 -13.396 1.00 0.00 C ATOM 1078 CG LEU A 69 7.530 23.352 -12.363 1.00 0.00 C ATOM 1079 CD1 LEU A 69 8.443 22.206 -12.816 1.00 0.00 C ATOM 1080 CD2 LEU A 69 8.379 24.606 -12.125 1.00 0.00 C ATOM 0 H LEU A 69 4.556 23.927 -14.912 1.00 0.00 H new ATOM 0 HA LEU A 69 6.148 21.728 -14.199 1.00 0.00 H new ATOM 0 HB2 LEU A 69 6.913 24.043 -14.308 1.00 0.00 H new ATOM 0 HB3 LEU A 69 5.826 24.499 -13.012 1.00 0.00 H new ATOM 0 HG LEU A 69 7.034 23.029 -11.448 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.194 22.015 -12.050 1.00 0.00 H new ATOM 0 HD12 LEU A 69 7.848 21.307 -12.973 1.00 0.00 H new ATOM 0 HD13 LEU A 69 8.937 22.481 -13.748 1.00 0.00 H new ATOM 0 HD21 LEU A 69 9.157 24.385 -11.394 1.00 0.00 H new ATOM 0 HD22 LEU A 69 8.839 24.917 -13.063 1.00 0.00 H new ATOM 0 HD23 LEU A 69 7.745 25.409 -11.748 1.00 0.00 H new ATOM 1092 N THR A 70 3.826 22.507 -11.969 1.00 0.00 N ATOM 1093 CA THR A 70 3.087 21.950 -10.842 1.00 0.00 C ATOM 1094 C THR A 70 2.518 20.570 -11.205 1.00 0.00 C ATOM 1095 O THR A 70 2.709 19.606 -10.465 1.00 0.00 O ATOM 1096 CB THR A 70 1.998 22.928 -10.376 1.00 0.00 C ATOM 1097 OG1 THR A 70 2.573 24.194 -10.117 1.00 0.00 O ATOM 1098 CG2 THR A 70 1.334 22.447 -9.082 1.00 0.00 C ATOM 0 H THR A 70 3.475 23.407 -12.296 1.00 0.00 H new ATOM 0 HA THR A 70 3.768 21.807 -10.003 1.00 0.00 H new ATOM 0 HB THR A 70 1.252 22.989 -11.168 1.00 0.00 H new ATOM 0 HG1 THR A 70 2.794 24.632 -10.965 1.00 0.00 H new ATOM 0 HG21 THR A 70 0.568 23.161 -8.779 1.00 0.00 H new ATOM 0 HG22 THR A 70 0.876 21.472 -9.249 1.00 0.00 H new ATOM 0 HG23 THR A 70 2.085 22.365 -8.296 1.00 0.00 H new ATOM 1106 N MET A 71 1.836 20.470 -12.350 1.00 0.00 N ATOM 1107 CA MET A 71 1.266 19.225 -12.849 1.00 0.00 C ATOM 1108 C MET A 71 2.346 18.141 -12.948 1.00 0.00 C ATOM 1109 O MET A 71 2.152 17.024 -12.470 1.00 0.00 O ATOM 1110 CB MET A 71 0.550 19.510 -14.181 1.00 0.00 C ATOM 1111 CG MET A 71 -0.224 18.313 -14.752 1.00 0.00 C ATOM 1112 SD MET A 71 0.722 17.034 -15.623 1.00 0.00 S ATOM 1113 CE MET A 71 1.395 17.969 -17.017 1.00 0.00 C ATOM 0 H MET A 71 1.664 21.267 -12.962 1.00 0.00 H new ATOM 0 HA MET A 71 0.522 18.833 -12.155 1.00 0.00 H new ATOM 0 HB2 MET A 71 -0.142 20.340 -14.038 1.00 0.00 H new ATOM 0 HB3 MET A 71 1.288 19.834 -14.915 1.00 0.00 H new ATOM 0 HG2 MET A 71 -0.756 17.835 -13.930 1.00 0.00 H new ATOM 0 HG3 MET A 71 -0.978 18.698 -15.438 1.00 0.00 H new ATOM 0 HE1 MET A 71 1.768 17.278 -17.772 1.00 0.00 H new ATOM 0 HE2 MET A 71 0.612 18.591 -17.450 1.00 0.00 H new ATOM 0 HE3 MET A 71 2.211 18.603 -16.670 1.00 0.00 H new ATOM 1123 N MET A 72 3.504 18.476 -13.525 1.00 0.00 N ATOM 1124 CA MET A 72 4.647 17.578 -13.545 1.00 0.00 C ATOM 1125 C MET A 72 5.027 17.162 -12.123 1.00 0.00 C ATOM 1126 O MET A 72 5.060 15.972 -11.825 1.00 0.00 O ATOM 1127 CB MET A 72 5.826 18.206 -14.295 1.00 0.00 C ATOM 1128 CG MET A 72 5.566 18.252 -15.804 1.00 0.00 C ATOM 1129 SD MET A 72 5.567 16.637 -16.626 1.00 0.00 S ATOM 1130 CE MET A 72 5.266 17.156 -18.328 1.00 0.00 C ATOM 0 H MET A 72 3.668 19.371 -13.986 1.00 0.00 H new ATOM 0 HA MET A 72 4.370 16.674 -14.088 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.000 19.216 -13.923 1.00 0.00 H new ATOM 0 HB3 MET A 72 6.732 17.633 -14.097 1.00 0.00 H new ATOM 0 HG2 MET A 72 4.603 18.732 -15.978 1.00 0.00 H new ATOM 0 HG3 MET A 72 6.324 18.881 -16.270 1.00 0.00 H new ATOM 0 HE1 MET A 72 5.236 16.280 -18.976 1.00 0.00 H new ATOM 0 HE2 MET A 72 4.313 17.682 -18.385 1.00 0.00 H new ATOM 0 HE3 MET A 72 6.067 17.820 -18.653 1.00 0.00 H new