USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 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 51 MET CE :methyl 166:sc= -0.0164 (180deg=-0.416) USER MOD Set 1.2: A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 5 THR OG1 : rot -70:sc= 1.41 USER MOD Set 2.2: A 8 GLN : amide:sc= 0.847 X(o=2.3,f=1.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -13:sc= 1.12 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl -171:sc= -1.61 (180deg=-2.27) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -119:sc= -0.129 (180deg=-0.513) USER MOD Single : A 53 SER OG : rot 76:sc= 1.14 USER MOD Single : A 57 LYS NZ :NH3+ 148:sc= 0.0577 (180deg=-0.071) USER MOD Single : A 62 THR OG1 : rot -150:sc= -0.0887 USER MOD Single : A 70 THR OG1 : rot 76:sc= 1.18 USER MOD Single : A 72 MET CE :methyl 171:sc=-0.00535 (180deg=-0.111) USER MOD ----------------------------------------------------------------- ATOM 67 N THR A 5 15.272 17.342 -10.217 1.00 0.00 N ATOM 68 CA THR A 5 16.512 18.099 -10.292 1.00 0.00 C ATOM 69 C THR A 5 16.327 19.319 -11.194 1.00 0.00 C ATOM 70 O THR A 5 15.439 19.345 -12.047 1.00 0.00 O ATOM 71 CB THR A 5 17.627 17.206 -10.853 1.00 0.00 C ATOM 72 OG1 THR A 5 17.248 16.704 -12.120 1.00 0.00 O ATOM 73 CG2 THR A 5 17.950 16.043 -9.911 1.00 0.00 C ATOM 0 HA THR A 5 16.785 18.435 -9.292 1.00 0.00 H new ATOM 0 HB THR A 5 18.525 17.816 -10.951 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.526 16.050 -12.010 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.744 15.434 -10.344 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.277 16.435 -8.948 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.059 15.431 -9.770 1.00 0.00 H new ATOM 81 N GLU A 6 17.210 20.311 -11.057 1.00 0.00 N ATOM 82 CA GLU A 6 17.249 21.463 -11.945 1.00 0.00 C ATOM 83 C GLU A 6 17.323 20.995 -13.404 1.00 0.00 C ATOM 84 O GLU A 6 16.624 21.523 -14.262 1.00 0.00 O ATOM 85 CB GLU A 6 18.439 22.369 -11.591 1.00 0.00 C ATOM 86 CG GLU A 6 18.250 23.133 -10.267 1.00 0.00 C ATOM 87 CD GLU A 6 18.193 22.249 -9.022 1.00 0.00 C ATOM 88 OE1 GLU A 6 18.866 21.193 -9.036 1.00 0.00 O ATOM 89 OE2 GLU A 6 17.463 22.636 -8.084 1.00 0.00 O ATOM 0 H GLU A 6 17.918 20.333 -10.323 1.00 0.00 H new ATOM 0 HA GLU A 6 16.336 22.045 -11.818 1.00 0.00 H new ATOM 0 HB2 GLU A 6 19.342 21.762 -11.527 1.00 0.00 H new ATOM 0 HB3 GLU A 6 18.593 23.086 -12.397 1.00 0.00 H new ATOM 0 HG2 GLU A 6 19.068 23.844 -10.154 1.00 0.00 H new ATOM 0 HG3 GLU A 6 17.329 23.713 -10.326 1.00 0.00 H new ATOM 96 N GLU A 7 18.135 19.969 -13.675 1.00 0.00 N ATOM 97 CA GLU A 7 18.227 19.353 -14.990 1.00 0.00 C ATOM 98 C GLU A 7 16.842 18.906 -15.474 1.00 0.00 C ATOM 99 O GLU A 7 16.403 19.294 -16.556 1.00 0.00 O ATOM 100 CB GLU A 7 19.213 18.179 -14.939 1.00 0.00 C ATOM 101 CG GLU A 7 20.632 18.649 -14.587 1.00 0.00 C ATOM 102 CD GLU A 7 21.590 17.468 -14.463 1.00 0.00 C ATOM 103 OE1 GLU A 7 21.551 16.821 -13.394 1.00 0.00 O ATOM 104 OE2 GLU A 7 22.333 17.230 -15.440 1.00 0.00 O ATOM 0 H GLU A 7 18.748 19.544 -12.980 1.00 0.00 H new ATOM 0 HA GLU A 7 18.600 20.084 -15.707 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.876 17.452 -14.200 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.226 17.671 -15.903 1.00 0.00 H new ATOM 0 HG2 GLU A 7 20.992 19.334 -15.355 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.612 19.204 -13.649 1.00 0.00 H new ATOM 111 N GLN A 8 16.132 18.115 -14.663 1.00 0.00 N ATOM 112 CA GLN A 8 14.772 17.710 -14.997 1.00 0.00 C ATOM 113 C GLN A 8 13.882 18.934 -15.238 1.00 0.00 C ATOM 114 O GLN A 8 13.155 18.969 -16.227 1.00 0.00 O ATOM 115 CB GLN A 8 14.196 16.785 -13.919 1.00 0.00 C ATOM 116 CG GLN A 8 14.845 15.396 -13.983 1.00 0.00 C ATOM 117 CD GLN A 8 14.570 14.610 -12.707 1.00 0.00 C ATOM 118 OE1 GLN A 8 15.166 14.902 -11.674 1.00 0.00 O ATOM 119 NE2 GLN A 8 13.674 13.629 -12.748 1.00 0.00 N ATOM 0 H GLN A 8 16.478 17.747 -13.777 1.00 0.00 H new ATOM 0 HA GLN A 8 14.800 17.142 -15.927 1.00 0.00 H new ATOM 0 HB2 GLN A 8 14.360 17.222 -12.934 1.00 0.00 H new ATOM 0 HB3 GLN A 8 13.118 16.693 -14.051 1.00 0.00 H new ATOM 0 HG2 GLN A 8 14.459 14.849 -14.843 1.00 0.00 H new ATOM 0 HG3 GLN A 8 15.921 15.499 -14.127 1.00 0.00 H new ATOM 0 HE21 GLN A 8 13.196 13.411 -13.622 1.00 0.00 H new ATOM 0 HE22 GLN A 8 13.465 13.094 -11.905 1.00 0.00 H new ATOM 128 N LYS A 9 13.943 19.952 -14.374 1.00 0.00 N ATOM 129 CA LYS A 9 13.170 21.173 -14.584 1.00 0.00 C ATOM 130 C LYS A 9 13.476 21.792 -15.954 1.00 0.00 C ATOM 131 O LYS A 9 12.552 22.138 -16.687 1.00 0.00 O ATOM 132 CB LYS A 9 13.402 22.195 -13.464 1.00 0.00 C ATOM 133 CG LYS A 9 12.942 21.678 -12.096 1.00 0.00 C ATOM 134 CD LYS A 9 13.142 22.768 -11.038 1.00 0.00 C ATOM 135 CE LYS A 9 12.865 22.197 -9.646 1.00 0.00 C ATOM 136 NZ LYS A 9 12.877 23.247 -8.615 1.00 0.00 N ATOM 0 H LYS A 9 14.516 19.953 -13.530 1.00 0.00 H new ATOM 0 HA LYS A 9 12.117 20.893 -14.561 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.462 22.444 -13.417 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.868 23.116 -13.700 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.892 21.389 -12.140 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.507 20.786 -11.825 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.161 23.153 -11.087 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.475 23.607 -11.236 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.897 21.696 -9.644 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.615 21.443 -9.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.686 22.823 -7.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.809 23.708 -8.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.145 23.953 -8.830 1.00 0.00 H new ATOM 150 N GLN A 10 14.757 21.920 -16.314 1.00 0.00 N ATOM 151 CA GLN A 10 15.162 22.424 -17.621 1.00 0.00 C ATOM 152 C GLN A 10 14.531 21.581 -18.734 1.00 0.00 C ATOM 153 O GLN A 10 13.907 22.131 -19.641 1.00 0.00 O ATOM 154 CB GLN A 10 16.694 22.455 -17.747 1.00 0.00 C ATOM 155 CG GLN A 10 17.329 23.516 -16.838 1.00 0.00 C ATOM 156 CD GLN A 10 18.851 23.413 -16.831 1.00 0.00 C ATOM 157 OE1 GLN A 10 19.464 23.172 -15.797 1.00 0.00 O ATOM 158 NE2 GLN A 10 19.478 23.595 -17.990 1.00 0.00 N ATOM 0 H GLN A 10 15.538 21.676 -15.705 1.00 0.00 H new ATOM 0 HA GLN A 10 14.803 23.448 -17.724 1.00 0.00 H new ATOM 0 HB2 GLN A 10 17.098 21.474 -17.495 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.968 22.656 -18.783 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.033 24.509 -17.175 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.951 23.399 -15.822 1.00 0.00 H new ATOM 0 HE21 GLN A 10 18.941 23.794 -18.834 1.00 0.00 H new ATOM 0 HE22 GLN A 10 20.495 23.535 -18.034 1.00 0.00 H new ATOM 167 N GLU A 11 14.669 20.253 -18.667 1.00 0.00 N ATOM 168 CA GLU A 11 14.066 19.357 -19.652 1.00 0.00 C ATOM 169 C GLU A 11 12.560 19.626 -19.783 1.00 0.00 C ATOM 170 O GLU A 11 12.051 19.827 -20.885 1.00 0.00 O ATOM 171 CB GLU A 11 14.337 17.894 -19.274 1.00 0.00 C ATOM 172 CG GLU A 11 15.827 17.535 -19.373 1.00 0.00 C ATOM 173 CD GLU A 11 16.103 16.157 -18.778 1.00 0.00 C ATOM 174 OE1 GLU A 11 15.739 15.169 -19.451 1.00 0.00 O ATOM 175 OE2 GLU A 11 16.656 16.117 -17.657 1.00 0.00 O ATOM 0 H GLU A 11 15.196 19.775 -17.936 1.00 0.00 H new ATOM 0 HA GLU A 11 14.522 19.549 -20.623 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.988 17.713 -18.257 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.763 17.239 -19.929 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.139 17.552 -20.417 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.420 18.285 -18.850 1.00 0.00 H new ATOM 182 N ILE A 12 11.850 19.650 -18.654 1.00 0.00 N ATOM 183 CA ILE A 12 10.413 19.895 -18.605 1.00 0.00 C ATOM 184 C ILE A 12 10.087 21.265 -19.214 1.00 0.00 C ATOM 185 O ILE A 12 9.130 21.393 -19.975 1.00 0.00 O ATOM 186 CB ILE A 12 9.920 19.738 -17.152 1.00 0.00 C ATOM 187 CG1 ILE A 12 10.099 18.269 -16.718 1.00 0.00 C ATOM 188 CG2 ILE A 12 8.444 20.133 -16.994 1.00 0.00 C ATOM 189 CD1 ILE A 12 10.026 18.094 -15.201 1.00 0.00 C ATOM 0 H ILE A 12 12.266 19.497 -17.735 1.00 0.00 H new ATOM 0 HA ILE A 12 9.879 19.161 -19.208 1.00 0.00 H new ATOM 0 HB ILE A 12 10.511 20.406 -16.525 1.00 0.00 H new ATOM 0 HG12 ILE A 12 9.329 17.658 -17.189 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.060 17.902 -17.077 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.143 20.006 -15.954 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.313 21.175 -17.285 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.827 19.499 -17.631 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.158 17.042 -14.949 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.813 18.682 -14.729 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.055 18.434 -14.842 1.00 0.00 H new ATOM 201 N ARG A 13 10.887 22.286 -18.905 1.00 0.00 N ATOM 202 CA ARG A 13 10.753 23.616 -19.478 1.00 0.00 C ATOM 203 C ARG A 13 10.885 23.550 -21.001 1.00 0.00 C ATOM 204 O ARG A 13 10.029 24.068 -21.713 1.00 0.00 O ATOM 205 CB ARG A 13 11.739 24.575 -18.783 1.00 0.00 C ATOM 206 CG ARG A 13 11.430 26.064 -18.996 1.00 0.00 C ATOM 207 CD ARG A 13 11.974 26.557 -20.338 1.00 0.00 C ATOM 208 NE ARG A 13 11.584 27.942 -20.612 1.00 0.00 N ATOM 209 CZ ARG A 13 11.548 28.456 -21.850 1.00 0.00 C ATOM 210 NH1 ARG A 13 12.085 27.788 -22.878 1.00 0.00 N ATOM 211 NH2 ARG A 13 10.957 29.637 -22.061 1.00 0.00 N ATOM 0 H ARG A 13 11.656 22.206 -18.240 1.00 0.00 H new ATOM 0 HA ARG A 13 9.759 24.023 -19.295 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.738 24.365 -17.713 1.00 0.00 H new ATOM 0 HB3 ARG A 13 12.745 24.369 -19.147 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.352 26.223 -18.957 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.868 26.648 -18.187 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.061 26.479 -20.339 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.608 25.912 -21.137 1.00 0.00 H new ATOM 0 HE ARG A 13 11.329 28.541 -19.827 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.526 26.881 -22.723 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.054 28.186 -23.817 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.536 30.143 -21.282 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.927 30.032 -23.001 1.00 0.00 H new ATOM 225 N GLU A 14 11.934 22.919 -21.527 1.00 0.00 N ATOM 226 CA GLU A 14 12.110 22.844 -22.972 1.00 0.00 C ATOM 227 C GLU A 14 10.982 22.044 -23.636 1.00 0.00 C ATOM 228 O GLU A 14 10.468 22.455 -24.675 1.00 0.00 O ATOM 229 CB GLU A 14 13.511 22.321 -23.313 1.00 0.00 C ATOM 230 CG GLU A 14 14.610 23.277 -22.814 1.00 0.00 C ATOM 231 CD GLU A 14 14.496 24.674 -23.422 1.00 0.00 C ATOM 232 OE1 GLU A 14 15.026 24.847 -24.540 1.00 0.00 O ATOM 233 OE2 GLU A 14 13.864 25.538 -22.773 1.00 0.00 O ATOM 0 H GLU A 14 12.663 22.460 -20.982 1.00 0.00 H new ATOM 0 HA GLU A 14 12.039 23.849 -23.389 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.652 21.338 -22.864 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.600 22.195 -24.392 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.555 23.352 -21.728 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.587 22.859 -23.055 1.00 0.00 H new ATOM 240 N ALA A 15 10.560 20.931 -23.029 1.00 0.00 N ATOM 241 CA ALA A 15 9.392 20.191 -23.499 1.00 0.00 C ATOM 242 C ALA A 15 8.170 21.115 -23.559 1.00 0.00 C ATOM 243 O ALA A 15 7.513 21.217 -24.593 1.00 0.00 O ATOM 244 CB ALA A 15 9.138 18.980 -22.598 1.00 0.00 C ATOM 0 H ALA A 15 11.013 20.525 -22.210 1.00 0.00 H new ATOM 0 HA ALA A 15 9.581 19.823 -24.507 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.265 18.436 -22.958 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.008 18.324 -22.617 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.960 19.317 -21.577 1.00 0.00 H new ATOM 250 N PHE A 16 7.892 21.814 -22.454 1.00 0.00 N ATOM 251 CA PHE A 16 6.820 22.795 -22.371 1.00 0.00 C ATOM 252 C PHE A 16 6.904 23.788 -23.529 1.00 0.00 C ATOM 253 O PHE A 16 5.933 23.971 -24.259 1.00 0.00 O ATOM 254 CB PHE A 16 6.858 23.522 -21.019 1.00 0.00 C ATOM 255 CG PHE A 16 5.791 24.584 -20.859 1.00 0.00 C ATOM 256 CD1 PHE A 16 4.498 24.216 -20.455 1.00 0.00 C ATOM 257 CD2 PHE A 16 6.069 25.927 -21.174 1.00 0.00 C ATOM 258 CE1 PHE A 16 3.492 25.186 -20.328 1.00 0.00 C ATOM 259 CE2 PHE A 16 5.051 26.893 -21.089 1.00 0.00 C ATOM 260 CZ PHE A 16 3.768 26.523 -20.653 1.00 0.00 C ATOM 0 H PHE A 16 8.415 21.709 -21.585 1.00 0.00 H new ATOM 0 HA PHE A 16 5.868 22.271 -22.447 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.748 22.788 -20.221 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.837 23.984 -20.894 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.276 23.181 -20.241 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.064 26.215 -21.481 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.509 24.905 -19.981 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.255 27.919 -21.359 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.992 27.269 -20.568 1.00 0.00 H new ATOM 270 N ASP A 17 8.072 24.414 -23.697 1.00 0.00 N ATOM 271 CA ASP A 17 8.341 25.377 -24.755 1.00 0.00 C ATOM 272 C ASP A 17 7.983 24.780 -26.118 1.00 0.00 C ATOM 273 O ASP A 17 7.211 25.376 -26.863 1.00 0.00 O ATOM 274 CB ASP A 17 9.808 25.821 -24.682 1.00 0.00 C ATOM 275 CG ASP A 17 10.139 26.949 -25.658 1.00 0.00 C ATOM 276 OD1 ASP A 17 10.095 26.682 -26.877 1.00 0.00 O ATOM 277 OD2 ASP A 17 10.469 28.050 -25.163 1.00 0.00 O ATOM 0 H ASP A 17 8.872 24.258 -23.084 1.00 0.00 H new ATOM 0 HA ASP A 17 7.718 26.261 -24.620 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.033 26.148 -23.667 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.451 24.966 -24.891 1.00 0.00 H new ATOM 282 N LEU A 18 8.516 23.595 -26.432 1.00 0.00 N ATOM 283 CA LEU A 18 8.227 22.921 -27.690 1.00 0.00 C ATOM 284 C LEU A 18 6.722 22.729 -27.871 1.00 0.00 C ATOM 285 O LEU A 18 6.177 23.078 -28.915 1.00 0.00 O ATOM 286 CB LEU A 18 8.987 21.591 -27.778 1.00 0.00 C ATOM 287 CG LEU A 18 8.685 20.843 -29.093 1.00 0.00 C ATOM 288 CD1 LEU A 18 9.956 20.185 -29.632 1.00 0.00 C ATOM 289 CD2 LEU A 18 7.620 19.751 -28.910 1.00 0.00 C ATOM 0 H LEU A 18 9.155 23.084 -25.823 1.00 0.00 H new ATOM 0 HA LEU A 18 8.574 23.551 -28.509 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.058 21.779 -27.705 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.716 20.961 -26.931 1.00 0.00 H new ATOM 0 HG LEU A 18 8.307 21.587 -29.795 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.729 19.661 -30.560 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.709 20.950 -29.822 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.337 19.475 -28.898 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.442 19.253 -29.863 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.969 19.022 -28.179 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.693 20.203 -28.558 1.00 0.00 H new ATOM 301 N PHE A 19 6.050 22.152 -26.870 1.00 0.00 N ATOM 302 CA PHE A 19 4.618 21.909 -26.962 1.00 0.00 C ATOM 303 C PHE A 19 3.862 23.224 -27.162 1.00 0.00 C ATOM 304 O PHE A 19 2.912 23.285 -27.942 1.00 0.00 O ATOM 305 CB PHE A 19 4.114 21.188 -25.707 1.00 0.00 C ATOM 306 CG PHE A 19 4.679 19.801 -25.441 1.00 0.00 C ATOM 307 CD1 PHE A 19 4.841 18.875 -26.491 1.00 0.00 C ATOM 308 CD2 PHE A 19 4.861 19.376 -24.111 1.00 0.00 C ATOM 309 CE1 PHE A 19 5.234 17.553 -26.218 1.00 0.00 C ATOM 310 CE2 PHE A 19 5.212 18.043 -23.836 1.00 0.00 C ATOM 311 CZ PHE A 19 5.429 17.138 -24.889 1.00 0.00 C ATOM 0 H PHE A 19 6.476 21.848 -25.995 1.00 0.00 H new ATOM 0 HA PHE A 19 4.433 21.270 -27.825 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.333 21.816 -24.843 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.029 21.106 -25.775 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.662 19.183 -27.511 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.730 20.077 -23.299 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.386 16.856 -27.029 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.315 17.713 -22.813 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.745 16.127 -24.678 1.00 0.00 H new ATOM 321 N ASP A 20 4.291 24.287 -26.479 1.00 0.00 N ATOM 322 CA ASP A 20 3.782 25.630 -26.686 1.00 0.00 C ATOM 323 C ASP A 20 4.325 26.197 -28.001 1.00 0.00 C ATOM 324 O ASP A 20 4.992 27.230 -28.025 1.00 0.00 O ATOM 325 CB ASP A 20 4.141 26.515 -25.486 1.00 0.00 C ATOM 326 CG ASP A 20 3.587 27.930 -25.620 1.00 0.00 C ATOM 327 OD1 ASP A 20 2.680 28.136 -26.454 1.00 0.00 O ATOM 328 OD2 ASP A 20 4.092 28.798 -24.877 1.00 0.00 O ATOM 0 H ASP A 20 5.011 24.231 -25.759 1.00 0.00 H new ATOM 0 HA ASP A 20 2.695 25.605 -26.763 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.753 26.061 -24.574 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.225 26.561 -25.383 1.00 0.00 H new ATOM 333 N THR A 21 3.954 25.568 -29.116 1.00 0.00 N ATOM 334 CA THR A 21 4.218 26.071 -30.456 1.00 0.00 C ATOM 335 C THR A 21 3.663 27.492 -30.639 1.00 0.00 C ATOM 336 O THR A 21 4.181 28.257 -31.449 1.00 0.00 O ATOM 337 CB THR A 21 3.638 25.093 -31.488 1.00 0.00 C ATOM 338 OG1 THR A 21 2.244 24.918 -31.308 1.00 0.00 O ATOM 339 CG2 THR A 21 4.317 23.720 -31.407 1.00 0.00 C ATOM 0 H THR A 21 3.453 24.679 -29.109 1.00 0.00 H new ATOM 0 HA THR A 21 5.295 26.138 -30.608 1.00 0.00 H new ATOM 0 HB THR A 21 3.826 25.532 -32.468 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.977 25.288 -30.441 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.881 23.054 -32.152 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.384 23.830 -31.599 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.169 23.299 -30.413 1.00 0.00 H new ATOM 377 N GLY A 25 3.900 31.240 -23.755 1.00 0.00 N ATOM 378 CA GLY A 25 4.250 30.851 -22.397 1.00 0.00 C ATOM 379 C GLY A 25 3.135 30.004 -21.777 1.00 0.00 C ATOM 380 O GLY A 25 3.101 29.822 -20.561 1.00 0.00 O ATOM 0 HA2 GLY A 25 5.183 30.287 -22.403 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.419 31.740 -21.790 1.00 0.00 H new ATOM 384 N THR A 26 2.232 29.472 -22.608 1.00 0.00 N ATOM 385 CA THR A 26 1.001 28.825 -22.196 1.00 0.00 C ATOM 386 C THR A 26 0.646 27.754 -23.232 1.00 0.00 C ATOM 387 O THR A 26 0.455 28.078 -24.400 1.00 0.00 O ATOM 388 CB THR A 26 -0.105 29.894 -22.108 1.00 0.00 C ATOM 389 OG1 THR A 26 0.120 30.944 -23.026 1.00 0.00 O ATOM 390 CG2 THR A 26 -0.202 30.504 -20.706 1.00 0.00 C ATOM 0 H THR A 26 2.351 29.485 -23.621 1.00 0.00 H new ATOM 0 HA THR A 26 1.110 28.349 -21.221 1.00 0.00 H new ATOM 0 HB THR A 26 -1.037 29.381 -22.346 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.598 31.606 -22.948 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.994 31.253 -20.689 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.428 29.720 -19.983 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.747 30.974 -20.447 1.00 0.00 H new ATOM 398 N ILE A 27 0.531 26.489 -22.818 1.00 0.00 N ATOM 399 CA ILE A 27 0.115 25.400 -23.696 1.00 0.00 C ATOM 400 C ILE A 27 -1.410 25.425 -23.790 1.00 0.00 C ATOM 401 O ILE A 27 -2.083 25.178 -22.793 1.00 0.00 O ATOM 402 CB ILE A 27 0.625 24.057 -23.139 1.00 0.00 C ATOM 403 CG1 ILE A 27 2.146 23.984 -23.314 1.00 0.00 C ATOM 404 CG2 ILE A 27 -0.005 22.843 -23.835 1.00 0.00 C ATOM 405 CD1 ILE A 27 2.718 22.703 -22.712 1.00 0.00 C ATOM 0 H ILE A 27 0.725 26.194 -21.861 1.00 0.00 H new ATOM 0 HA ILE A 27 0.538 25.521 -24.693 1.00 0.00 H new ATOM 0 HB ILE A 27 0.341 24.020 -22.087 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.394 24.031 -24.374 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.610 24.849 -22.840 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.393 21.927 -23.400 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -1.087 22.868 -23.702 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.230 22.871 -24.899 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.799 22.685 -22.854 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.492 22.669 -21.646 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.273 21.839 -23.205 1.00 0.00 H new ATOM 417 N ASP A 28 -1.979 25.701 -24.964 1.00 0.00 N ATOM 418 CA ASP A 28 -3.418 25.556 -25.156 1.00 0.00 C ATOM 419 C ASP A 28 -3.830 24.086 -25.004 1.00 0.00 C ATOM 420 O ASP A 28 -3.063 23.197 -25.368 1.00 0.00 O ATOM 421 CB ASP A 28 -3.826 26.101 -26.530 1.00 0.00 C ATOM 422 CG ASP A 28 -5.336 26.011 -26.734 1.00 0.00 C ATOM 423 OD1 ASP A 28 -6.019 26.991 -26.370 1.00 0.00 O ATOM 424 OD2 ASP A 28 -5.782 24.949 -27.223 1.00 0.00 O ATOM 0 H ASP A 28 -1.470 26.023 -25.787 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.937 26.134 -24.392 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.505 27.139 -26.622 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.317 25.539 -27.313 1.00 0.00 H new ATOM 429 N ALA A 29 -5.047 23.828 -24.512 1.00 0.00 N ATOM 430 CA ALA A 29 -5.636 22.492 -24.444 1.00 0.00 C ATOM 431 C ALA A 29 -5.301 21.621 -25.666 1.00 0.00 C ATOM 432 O ALA A 29 -4.874 20.478 -25.515 1.00 0.00 O ATOM 433 CB ALA A 29 -7.152 22.625 -24.276 1.00 0.00 C ATOM 0 H ALA A 29 -5.658 24.557 -24.144 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.202 21.981 -23.584 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.601 21.633 -24.224 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.370 23.170 -23.358 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.566 23.167 -25.126 1.00 0.00 H new ATOM 439 N LYS A 30 -5.466 22.165 -26.876 1.00 0.00 N ATOM 440 CA LYS A 30 -5.149 21.464 -28.116 1.00 0.00 C ATOM 441 C LYS A 30 -3.674 21.048 -28.157 1.00 0.00 C ATOM 442 O LYS A 30 -3.349 19.909 -28.489 1.00 0.00 O ATOM 443 CB LYS A 30 -5.487 22.360 -29.316 1.00 0.00 C ATOM 444 CG LYS A 30 -6.988 22.668 -29.394 1.00 0.00 C ATOM 445 CD LYS A 30 -7.265 23.637 -30.549 1.00 0.00 C ATOM 446 CE LYS A 30 -8.759 23.973 -30.616 1.00 0.00 C ATOM 447 NZ LYS A 30 -9.049 24.914 -31.711 1.00 0.00 N ATOM 0 H LYS A 30 -5.825 23.109 -27.019 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.750 20.556 -28.163 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.928 23.293 -29.242 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.168 21.870 -30.236 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.550 21.745 -29.540 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.328 23.103 -28.454 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.686 24.550 -30.413 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.943 23.192 -31.491 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.333 23.058 -30.759 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.079 24.405 -29.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.068 25.121 -31.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.519 25.796 -31.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.765 24.490 -32.617 1.00 0.00 H new ATOM 461 N GLU A 31 -2.775 21.971 -27.809 1.00 0.00 N ATOM 462 CA GLU A 31 -1.349 21.694 -27.753 1.00 0.00 C ATOM 463 C GLU A 31 -1.075 20.606 -26.709 1.00 0.00 C ATOM 464 O GLU A 31 -0.275 19.709 -26.962 1.00 0.00 O ATOM 465 CB GLU A 31 -0.559 22.980 -27.466 1.00 0.00 C ATOM 466 CG GLU A 31 -0.643 24.005 -28.606 1.00 0.00 C ATOM 467 CD GLU A 31 0.081 25.299 -28.239 1.00 0.00 C ATOM 468 OE1 GLU A 31 -0.379 25.947 -27.272 1.00 0.00 O ATOM 469 OE2 GLU A 31 1.078 25.623 -28.924 1.00 0.00 O ATOM 0 H GLU A 31 -3.021 22.929 -27.559 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.013 21.323 -28.721 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.935 23.434 -26.549 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.486 22.726 -27.290 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.204 23.584 -29.511 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.688 24.220 -28.829 1.00 0.00 H new ATOM 476 N LEU A 32 -1.741 20.649 -25.549 1.00 0.00 N ATOM 477 CA LEU A 32 -1.572 19.594 -24.550 1.00 0.00 C ATOM 478 C LEU A 32 -2.045 18.247 -25.107 1.00 0.00 C ATOM 479 O LEU A 32 -1.368 17.238 -24.941 1.00 0.00 O ATOM 480 CB LEU A 32 -2.278 19.917 -23.222 1.00 0.00 C ATOM 481 CG LEU A 32 -1.630 19.162 -22.041 1.00 0.00 C ATOM 482 CD1 LEU A 32 -0.328 19.815 -21.551 1.00 0.00 C ATOM 483 CD2 LEU A 32 -2.632 19.067 -20.882 1.00 0.00 C ATOM 0 H LEU A 32 -2.390 21.390 -25.284 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.506 19.531 -24.329 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.235 20.990 -23.037 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.332 19.648 -23.294 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.367 18.168 -22.402 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.078 19.238 -20.720 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.396 19.838 -22.365 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.534 20.833 -21.219 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.175 18.534 -20.048 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.913 20.070 -20.561 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.521 18.529 -21.213 1.00 0.00 H new ATOM 495 N LYS A 33 -3.207 18.212 -25.763 1.00 0.00 N ATOM 496 CA LYS A 33 -3.715 17.009 -26.415 1.00 0.00 C ATOM 497 C LYS A 33 -2.679 16.463 -27.399 1.00 0.00 C ATOM 498 O LYS A 33 -2.347 15.280 -27.344 1.00 0.00 O ATOM 499 CB LYS A 33 -5.086 17.318 -27.030 1.00 0.00 C ATOM 500 CG LYS A 33 -5.762 16.159 -27.779 1.00 0.00 C ATOM 501 CD LYS A 33 -5.245 15.976 -29.216 1.00 0.00 C ATOM 502 CE LYS A 33 -6.174 15.047 -30.005 1.00 0.00 C ATOM 503 NZ LYS A 33 -5.668 14.822 -31.370 1.00 0.00 N ATOM 0 H LYS A 33 -3.822 19.021 -25.856 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.873 16.205 -25.696 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.753 17.649 -26.234 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.973 18.154 -27.720 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.603 15.235 -27.223 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.838 16.333 -27.807 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.182 16.944 -29.712 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.237 15.561 -29.196 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.265 14.093 -29.486 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.173 15.481 -30.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.317 14.190 -31.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.605 15.731 -31.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.725 14.386 -31.323 1.00 0.00 H new ATOM 517 N VAL A 34 -2.143 17.310 -28.281 1.00 0.00 N ATOM 518 CA VAL A 34 -1.069 16.905 -29.183 1.00 0.00 C ATOM 519 C VAL A 34 0.123 16.359 -28.389 1.00 0.00 C ATOM 520 O VAL A 34 0.638 15.295 -28.719 1.00 0.00 O ATOM 521 CB VAL A 34 -0.665 18.081 -30.093 1.00 0.00 C ATOM 522 CG1 VAL A 34 0.652 17.811 -30.837 1.00 0.00 C ATOM 523 CG2 VAL A 34 -1.771 18.355 -31.119 1.00 0.00 C ATOM 0 H VAL A 34 -2.437 18.281 -28.388 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.427 16.100 -29.825 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.521 18.949 -29.450 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.897 18.667 -31.466 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.452 17.651 -30.114 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.543 16.923 -31.459 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.477 19.188 -31.758 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.928 17.467 -31.731 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.696 18.606 -30.599 1.00 0.00 H new ATOM 533 N ALA A 35 0.564 17.071 -27.350 1.00 0.00 N ATOM 534 CA ALA A 35 1.681 16.653 -26.513 1.00 0.00 C ATOM 535 C ALA A 35 1.450 15.239 -25.981 1.00 0.00 C ATOM 536 O ALA A 35 2.270 14.349 -26.184 1.00 0.00 O ATOM 537 CB ALA A 35 1.877 17.647 -25.366 1.00 0.00 C ATOM 0 H ALA A 35 0.150 17.959 -27.067 1.00 0.00 H new ATOM 0 HA ALA A 35 2.590 16.640 -27.115 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.714 17.326 -24.746 1.00 0.00 H new ATOM 0 HB2 ALA A 35 2.085 18.636 -25.773 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.971 17.687 -24.761 1.00 0.00 H new ATOM 543 N MET A 36 0.314 15.024 -25.323 1.00 0.00 N ATOM 544 CA MET A 36 -0.095 13.724 -24.818 1.00 0.00 C ATOM 545 C MET A 36 -0.130 12.689 -25.938 1.00 0.00 C ATOM 546 O MET A 36 0.334 11.564 -25.759 1.00 0.00 O ATOM 547 CB MET A 36 -1.421 13.870 -24.074 1.00 0.00 C ATOM 548 CG MET A 36 -1.152 14.550 -22.725 1.00 0.00 C ATOM 549 SD MET A 36 -2.585 14.766 -21.651 1.00 0.00 S ATOM 550 CE MET A 36 -3.517 15.905 -22.686 1.00 0.00 C ATOM 0 H MET A 36 -0.358 15.765 -25.124 1.00 0.00 H new ATOM 0 HA MET A 36 0.638 13.350 -24.103 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.122 14.461 -24.663 1.00 0.00 H new ATOM 0 HB3 MET A 36 -1.879 12.893 -23.921 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.405 13.965 -22.188 1.00 0.00 H new ATOM 0 HG3 MET A 36 -0.714 15.530 -22.915 1.00 0.00 H new ATOM 0 HE1 MET A 36 -4.371 16.289 -22.128 1.00 0.00 H new ATOM 0 HE2 MET A 36 -2.875 16.735 -22.983 1.00 0.00 H new ATOM 0 HE3 MET A 36 -3.870 15.383 -23.575 1.00 0.00 H new ATOM 560 N ARG A 37 -0.650 13.057 -27.109 1.00 0.00 N ATOM 561 CA ARG A 37 -0.662 12.140 -28.233 1.00 0.00 C ATOM 562 C ARG A 37 0.766 11.737 -28.616 1.00 0.00 C ATOM 563 O ARG A 37 1.049 10.555 -28.790 1.00 0.00 O ATOM 564 CB ARG A 37 -1.455 12.730 -29.409 1.00 0.00 C ATOM 565 CG ARG A 37 -1.777 11.689 -30.492 1.00 0.00 C ATOM 566 CD ARG A 37 -2.468 10.472 -29.874 1.00 0.00 C ATOM 567 NE ARG A 37 -3.092 9.606 -30.879 1.00 0.00 N ATOM 568 CZ ARG A 37 -3.541 8.371 -30.612 1.00 0.00 C ATOM 569 NH1 ARG A 37 -3.474 7.871 -29.371 1.00 0.00 N ATOM 570 NH2 ARG A 37 -4.054 7.632 -31.600 1.00 0.00 N ATOM 0 H ARG A 37 -1.061 13.971 -27.296 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.177 11.225 -27.941 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.385 13.159 -29.035 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.884 13.545 -29.853 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -2.420 12.133 -31.252 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.859 11.379 -30.992 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.739 9.895 -29.305 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -3.228 10.809 -29.169 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.190 9.961 -31.830 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.078 8.431 -28.616 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.819 6.930 -29.181 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.101 8.009 -32.547 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.398 6.691 -31.407 1.00 0.00 H new ATOM 584 N ALA A 38 1.684 12.705 -28.696 1.00 0.00 N ATOM 585 CA ALA A 38 3.099 12.455 -28.950 1.00 0.00 C ATOM 586 C ALA A 38 3.713 11.584 -27.848 1.00 0.00 C ATOM 587 O ALA A 38 4.509 10.694 -28.135 1.00 0.00 O ATOM 588 CB ALA A 38 3.851 13.780 -29.105 1.00 0.00 C ATOM 0 H ALA A 38 1.459 13.694 -28.584 1.00 0.00 H new ATOM 0 HA ALA A 38 3.191 11.902 -29.885 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.906 13.580 -29.294 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.432 14.340 -29.941 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.751 14.364 -28.190 1.00 0.00 H new ATOM 594 N LEU A 39 3.307 11.800 -26.593 1.00 0.00 N ATOM 595 CA LEU A 39 3.667 10.948 -25.460 1.00 0.00 C ATOM 596 C LEU A 39 3.017 9.553 -25.553 1.00 0.00 C ATOM 597 O LEU A 39 3.239 8.718 -24.680 1.00 0.00 O ATOM 598 CB LEU A 39 3.289 11.641 -24.137 1.00 0.00 C ATOM 599 CG LEU A 39 4.050 12.952 -23.852 1.00 0.00 C ATOM 600 CD1 LEU A 39 3.280 13.825 -22.844 1.00 0.00 C ATOM 601 CD2 LEU A 39 5.446 12.650 -23.296 1.00 0.00 C ATOM 0 H LEU A 39 2.709 12.585 -26.334 1.00 0.00 H new ATOM 0 HA LEU A 39 4.746 10.797 -25.488 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.220 11.853 -24.147 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.469 10.947 -23.316 1.00 0.00 H new ATOM 0 HG LEU A 39 4.143 13.494 -24.793 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.836 14.744 -22.659 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.299 14.070 -23.250 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.159 13.279 -21.908 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.970 13.586 -23.100 1.00 0.00 H new ATOM 0 HD22 LEU A 39 5.354 12.085 -22.369 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.008 12.065 -24.023 1.00 0.00 H new ATOM 613 N GLY A 40 2.226 9.279 -26.597 1.00 0.00 N ATOM 614 CA GLY A 40 1.654 7.974 -26.884 1.00 0.00 C ATOM 615 C GLY A 40 0.332 7.746 -26.157 1.00 0.00 C ATOM 616 O GLY A 40 -0.136 6.612 -26.080 1.00 0.00 O ATOM 0 H GLY A 40 1.963 9.987 -27.282 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.496 7.878 -27.958 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.363 7.198 -26.595 1.00 0.00 H new ATOM 620 N PHE A 41 -0.278 8.799 -25.608 1.00 0.00 N ATOM 621 CA PHE A 41 -1.500 8.659 -24.833 1.00 0.00 C ATOM 622 C PHE A 41 -2.698 8.519 -25.774 1.00 0.00 C ATOM 623 O PHE A 41 -2.642 8.899 -26.945 1.00 0.00 O ATOM 624 CB PHE A 41 -1.702 9.875 -23.915 1.00 0.00 C ATOM 625 CG PHE A 41 -0.693 10.117 -22.797 1.00 0.00 C ATOM 626 CD1 PHE A 41 0.517 9.399 -22.697 1.00 0.00 C ATOM 627 CD2 PHE A 41 -0.978 11.112 -21.840 1.00 0.00 C ATOM 628 CE1 PHE A 41 1.459 9.728 -21.709 1.00 0.00 C ATOM 629 CE2 PHE A 41 -0.040 11.434 -20.845 1.00 0.00 C ATOM 630 CZ PHE A 41 1.189 10.756 -20.790 1.00 0.00 C ATOM 0 H PHE A 41 0.060 9.758 -25.690 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.417 7.765 -24.214 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.721 10.765 -24.543 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -2.688 9.786 -23.459 1.00 0.00 H new ATOM 0 HD1 PHE A 41 0.720 8.591 -23.385 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.925 11.631 -21.872 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.394 9.189 -21.655 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.264 12.204 -20.121 1.00 0.00 H new ATOM 0 HZ PHE A 41 1.923 11.024 -20.045 1.00 0.00 H new ATOM 640 N GLU A 42 -3.807 8.017 -25.228 1.00 0.00 N ATOM 641 CA GLU A 42 -5.111 7.996 -25.869 1.00 0.00 C ATOM 642 C GLU A 42 -5.962 9.079 -25.191 1.00 0.00 C ATOM 643 O GLU A 42 -6.527 8.810 -24.131 1.00 0.00 O ATOM 644 CB GLU A 42 -5.731 6.600 -25.704 1.00 0.00 C ATOM 645 CG GLU A 42 -4.875 5.525 -26.388 1.00 0.00 C ATOM 646 CD GLU A 42 -5.527 4.149 -26.286 1.00 0.00 C ATOM 647 OE1 GLU A 42 -5.423 3.552 -25.192 1.00 0.00 O ATOM 648 OE2 GLU A 42 -6.123 3.727 -27.300 1.00 0.00 O ATOM 0 H GLU A 42 -3.816 7.602 -24.296 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.046 8.200 -26.938 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.832 6.368 -24.644 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.735 6.593 -26.129 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.731 5.785 -27.437 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.887 5.497 -25.928 1.00 0.00 H new ATOM 655 N PRO A 43 -6.021 10.313 -25.723 1.00 0.00 N ATOM 656 CA PRO A 43 -6.702 11.411 -25.056 1.00 0.00 C ATOM 657 C PRO A 43 -8.225 11.214 -25.013 1.00 0.00 C ATOM 658 O PRO A 43 -8.968 11.759 -25.828 1.00 0.00 O ATOM 659 CB PRO A 43 -6.256 12.691 -25.771 1.00 0.00 C ATOM 660 CG PRO A 43 -5.796 12.210 -27.143 1.00 0.00 C ATOM 661 CD PRO A 43 -5.268 10.802 -26.867 1.00 0.00 C ATOM 0 HA PRO A 43 -6.430 11.468 -24.002 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.074 13.407 -25.853 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.450 13.188 -25.232 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.617 12.198 -27.860 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.021 12.856 -27.556 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.409 10.155 -27.733 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.199 10.820 -26.653 1.00 0.00 H new ATOM 669 N LYS A 44 -8.687 10.457 -24.014 1.00 0.00 N ATOM 670 CA LYS A 44 -10.091 10.300 -23.670 1.00 0.00 C ATOM 671 C LYS A 44 -10.699 11.662 -23.306 1.00 0.00 C ATOM 672 O LYS A 44 -10.662 12.082 -22.148 1.00 0.00 O ATOM 673 CB LYS A 44 -10.240 9.294 -22.521 1.00 0.00 C ATOM 674 CG LYS A 44 -9.703 7.902 -22.885 1.00 0.00 C ATOM 675 CD LYS A 44 -10.147 6.842 -21.867 1.00 0.00 C ATOM 676 CE LYS A 44 -9.650 7.152 -20.450 1.00 0.00 C ATOM 677 NZ LYS A 44 -9.963 6.053 -19.520 1.00 0.00 N ATOM 0 H LYS A 44 -8.068 9.921 -23.406 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.634 9.910 -24.531 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.710 9.667 -21.645 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -11.292 9.214 -22.247 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.055 7.624 -23.878 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.614 7.931 -22.929 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -11.235 6.779 -21.862 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.773 5.866 -22.176 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.573 7.320 -20.469 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.110 8.074 -20.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.614 6.292 -18.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -10.993 5.910 -19.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.503 5.179 -19.848 1.00 0.00 H new ATOM 691 N LYS A 45 -11.232 12.342 -24.324 1.00 0.00 N ATOM 692 CA LYS A 45 -11.703 13.722 -24.316 1.00 0.00 C ATOM 693 C LYS A 45 -12.263 14.183 -22.966 1.00 0.00 C ATOM 694 O LYS A 45 -11.760 15.146 -22.397 1.00 0.00 O ATOM 695 CB LYS A 45 -12.740 13.921 -25.432 1.00 0.00 C ATOM 696 CG LYS A 45 -12.146 13.670 -26.825 1.00 0.00 C ATOM 697 CD LYS A 45 -13.178 14.005 -27.910 1.00 0.00 C ATOM 698 CE LYS A 45 -12.592 13.739 -29.300 1.00 0.00 C ATOM 699 NZ LYS A 45 -13.567 14.043 -30.361 1.00 0.00 N ATOM 0 H LYS A 45 -11.353 11.908 -25.239 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.830 14.350 -24.497 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.580 13.246 -25.270 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.133 14.936 -25.384 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.253 14.279 -26.962 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.838 12.628 -26.915 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -14.076 13.404 -27.765 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -13.477 15.050 -27.827 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -11.697 14.345 -29.441 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.285 12.696 -29.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -13.140 13.853 -31.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.410 13.447 -30.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.840 15.045 -30.305 1.00 0.00 H new ATOM 713 N GLU A 46 -13.303 13.528 -22.448 1.00 0.00 N ATOM 714 CA GLU A 46 -13.933 13.950 -21.201 1.00 0.00 C ATOM 715 C GLU A 46 -12.933 13.968 -20.034 1.00 0.00 C ATOM 716 O GLU A 46 -12.854 14.950 -19.295 1.00 0.00 O ATOM 717 CB GLU A 46 -15.199 13.120 -20.920 1.00 0.00 C ATOM 718 CG GLU A 46 -14.979 11.663 -20.477 1.00 0.00 C ATOM 719 CD GLU A 46 -14.079 10.868 -21.417 1.00 0.00 C ATOM 720 OE1 GLU A 46 -14.332 10.924 -22.641 1.00 0.00 O ATOM 721 OE2 GLU A 46 -13.115 10.267 -20.897 1.00 0.00 O ATOM 0 H GLU A 46 -13.725 12.703 -22.874 1.00 0.00 H new ATOM 0 HA GLU A 46 -14.262 14.983 -21.312 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -15.776 13.628 -20.147 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -15.810 13.114 -21.822 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -14.542 11.658 -19.478 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -15.945 11.164 -20.405 1.00 0.00 H new ATOM 728 N GLU A 47 -12.153 12.896 -19.878 1.00 0.00 N ATOM 729 CA GLU A 47 -11.175 12.783 -18.809 1.00 0.00 C ATOM 730 C GLU A 47 -10.080 13.827 -19.013 1.00 0.00 C ATOM 731 O GLU A 47 -9.648 14.476 -18.063 1.00 0.00 O ATOM 732 CB GLU A 47 -10.622 11.349 -18.770 1.00 0.00 C ATOM 733 CG GLU A 47 -9.699 11.094 -17.567 1.00 0.00 C ATOM 734 CD GLU A 47 -10.387 11.314 -16.220 1.00 0.00 C ATOM 735 OE1 GLU A 47 -11.589 10.982 -16.122 1.00 0.00 O ATOM 736 OE2 GLU A 47 -9.699 11.820 -15.308 1.00 0.00 O ATOM 0 H GLU A 47 -12.187 12.084 -20.494 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.638 12.979 -17.842 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -11.454 10.645 -18.738 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -10.073 11.152 -19.691 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.327 10.071 -17.614 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.833 11.752 -17.637 1.00 0.00 H new ATOM 743 N ILE A 48 -9.650 14.010 -20.263 1.00 0.00 N ATOM 744 CA ILE A 48 -8.688 15.039 -20.622 1.00 0.00 C ATOM 745 C ILE A 48 -9.201 16.417 -20.196 1.00 0.00 C ATOM 746 O ILE A 48 -8.482 17.154 -19.529 1.00 0.00 O ATOM 747 CB ILE A 48 -8.373 14.944 -22.125 1.00 0.00 C ATOM 748 CG1 ILE A 48 -7.613 13.646 -22.442 1.00 0.00 C ATOM 749 CG2 ILE A 48 -7.617 16.171 -22.649 1.00 0.00 C ATOM 750 CD1 ILE A 48 -6.128 13.692 -22.072 1.00 0.00 C ATOM 0 H ILE A 48 -9.963 13.445 -21.052 1.00 0.00 H new ATOM 0 HA ILE A 48 -7.751 14.885 -20.088 1.00 0.00 H new ATOM 0 HB ILE A 48 -9.329 14.923 -22.649 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -8.085 12.821 -21.909 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -7.706 13.433 -23.507 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -7.421 16.050 -23.714 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -8.220 17.065 -22.490 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -6.672 16.271 -22.115 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -5.660 12.741 -22.325 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -5.640 14.495 -22.625 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -6.025 13.873 -21.002 1.00 0.00 H new ATOM 762 N LYS A 49 -10.436 16.775 -20.556 1.00 0.00 N ATOM 763 CA LYS A 49 -11.017 18.053 -20.171 1.00 0.00 C ATOM 764 C LYS A 49 -11.088 18.191 -18.650 1.00 0.00 C ATOM 765 O LYS A 49 -10.719 19.241 -18.119 1.00 0.00 O ATOM 766 CB LYS A 49 -12.393 18.252 -20.821 1.00 0.00 C ATOM 767 CG LYS A 49 -12.329 18.457 -22.344 1.00 0.00 C ATOM 768 CD LYS A 49 -11.475 19.647 -22.815 1.00 0.00 C ATOM 769 CE LYS A 49 -11.868 20.970 -22.145 1.00 0.00 C ATOM 770 NZ LYS A 49 -11.119 22.101 -22.719 1.00 0.00 N ATOM 0 H LYS A 49 -11.053 16.189 -21.118 1.00 0.00 H new ATOM 0 HA LYS A 49 -10.363 18.844 -20.540 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.017 17.385 -20.605 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -12.879 19.115 -20.366 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -11.937 17.548 -22.800 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.344 18.589 -22.719 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -10.426 19.439 -22.607 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -11.571 19.751 -23.896 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -12.938 21.139 -22.268 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -11.676 20.909 -21.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.405 22.982 -22.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.100 21.949 -22.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -11.323 22.172 -23.736 1.00 0.00 H new ATOM 784 N LYS A 50 -11.541 17.152 -17.941 1.00 0.00 N ATOM 785 CA LYS A 50 -11.540 17.167 -16.481 1.00 0.00 C ATOM 786 C LYS A 50 -10.137 17.487 -15.954 1.00 0.00 C ATOM 787 O LYS A 50 -9.956 18.463 -15.225 1.00 0.00 O ATOM 788 CB LYS A 50 -12.058 15.834 -15.922 1.00 0.00 C ATOM 789 CG LYS A 50 -13.566 15.675 -16.145 1.00 0.00 C ATOM 790 CD LYS A 50 -14.075 14.248 -15.889 1.00 0.00 C ATOM 791 CE LYS A 50 -13.811 13.731 -14.466 1.00 0.00 C ATOM 792 NZ LYS A 50 -12.455 13.171 -14.312 1.00 0.00 N ATOM 0 H LYS A 50 -11.910 16.296 -18.355 1.00 0.00 H new ATOM 0 HA LYS A 50 -12.216 17.951 -16.139 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.530 15.009 -16.400 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.840 15.777 -14.856 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.097 16.365 -15.489 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.806 15.960 -17.169 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.147 14.217 -16.082 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.603 13.572 -16.602 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.947 14.546 -13.755 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.547 12.966 -14.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.522 12.168 -14.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.939 13.258 -15.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.946 13.692 -13.570 1.00 0.00 H new ATOM 806 N MET A 51 -9.138 16.692 -16.346 1.00 0.00 N ATOM 807 CA MET A 51 -7.764 16.879 -15.916 1.00 0.00 C ATOM 808 C MET A 51 -7.288 18.303 -16.219 1.00 0.00 C ATOM 809 O MET A 51 -6.811 19.002 -15.327 1.00 0.00 O ATOM 810 CB MET A 51 -6.881 15.833 -16.603 1.00 0.00 C ATOM 811 CG MET A 51 -5.496 15.805 -15.954 1.00 0.00 C ATOM 812 SD MET A 51 -4.252 14.799 -16.795 1.00 0.00 S ATOM 813 CE MET A 51 -4.040 15.749 -18.318 1.00 0.00 C ATOM 0 H MET A 51 -9.268 15.899 -16.974 1.00 0.00 H new ATOM 0 HA MET A 51 -7.696 16.744 -14.837 1.00 0.00 H new ATOM 0 HB2 MET A 51 -7.345 14.850 -16.530 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.789 16.064 -17.664 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.125 16.828 -15.889 1.00 0.00 H new ATOM 0 HG3 MET A 51 -5.602 15.439 -14.933 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.141 15.413 -18.834 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.906 15.600 -18.963 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.945 16.808 -18.076 1.00 0.00 H new ATOM 823 N ILE A 52 -7.423 18.740 -17.474 1.00 0.00 N ATOM 824 CA ILE A 52 -7.072 20.088 -17.898 1.00 0.00 C ATOM 825 C ILE A 52 -7.707 21.101 -16.949 1.00 0.00 C ATOM 826 O ILE A 52 -7.008 21.968 -16.439 1.00 0.00 O ATOM 827 CB ILE A 52 -7.462 20.302 -19.376 1.00 0.00 C ATOM 828 CG1 ILE A 52 -6.436 19.573 -20.265 1.00 0.00 C ATOM 829 CG2 ILE A 52 -7.545 21.791 -19.761 1.00 0.00 C ATOM 830 CD1 ILE A 52 -6.823 19.563 -21.746 1.00 0.00 C ATOM 0 H ILE A 52 -7.784 18.157 -18.229 1.00 0.00 H new ATOM 0 HA ILE A 52 -5.993 20.234 -17.845 1.00 0.00 H new ATOM 0 HB ILE A 52 -8.461 19.892 -19.527 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -5.463 20.051 -20.153 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -6.328 18.546 -19.917 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -7.823 21.880 -20.811 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -8.295 22.285 -19.144 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.576 22.263 -19.601 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.060 19.035 -22.318 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -7.782 19.059 -21.868 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -6.903 20.588 -22.108 1.00 0.00 H new ATOM 842 N SER A 53 -9.006 20.979 -16.669 1.00 0.00 N ATOM 843 CA SER A 53 -9.687 21.880 -15.750 1.00 0.00 C ATOM 844 C SER A 53 -9.053 21.845 -14.355 1.00 0.00 C ATOM 845 O SER A 53 -8.806 22.893 -13.764 1.00 0.00 O ATOM 846 CB SER A 53 -11.183 21.558 -15.700 1.00 0.00 C ATOM 847 OG SER A 53 -11.726 21.574 -17.006 1.00 0.00 O ATOM 0 H SER A 53 -9.607 20.259 -17.071 1.00 0.00 H new ATOM 0 HA SER A 53 -9.573 22.898 -16.122 1.00 0.00 H new ATOM 0 HB2 SER A 53 -11.338 20.580 -15.245 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.699 22.286 -15.074 1.00 0.00 H new ATOM 0 HG SER A 53 -11.465 20.756 -17.479 1.00 0.00 H new ATOM 853 N GLU A 54 -8.781 20.649 -13.825 1.00 0.00 N ATOM 854 CA GLU A 54 -8.148 20.492 -12.520 1.00 0.00 C ATOM 855 C GLU A 54 -6.785 21.196 -12.469 1.00 0.00 C ATOM 856 O GLU A 54 -6.469 21.852 -11.479 1.00 0.00 O ATOM 857 CB GLU A 54 -8.020 19.005 -12.167 1.00 0.00 C ATOM 858 CG GLU A 54 -9.393 18.362 -11.924 1.00 0.00 C ATOM 859 CD GLU A 54 -9.285 16.841 -11.859 1.00 0.00 C ATOM 860 OE1 GLU A 54 -8.633 16.363 -10.906 1.00 0.00 O ATOM 861 OE2 GLU A 54 -9.849 16.188 -12.763 1.00 0.00 O ATOM 0 H GLU A 54 -8.994 19.767 -14.290 1.00 0.00 H new ATOM 0 HA GLU A 54 -8.784 20.969 -11.774 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.510 18.481 -12.975 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.403 18.894 -11.276 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.815 18.740 -10.993 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.078 18.647 -12.723 1.00 0.00 H new ATOM 868 N ILE A 55 -5.973 21.065 -13.521 1.00 0.00 N ATOM 869 CA ILE A 55 -4.666 21.716 -13.581 1.00 0.00 C ATOM 870 C ILE A 55 -4.812 23.224 -13.850 1.00 0.00 C ATOM 871 O ILE A 55 -4.028 24.032 -13.351 1.00 0.00 O ATOM 872 CB ILE A 55 -3.793 21.010 -14.639 1.00 0.00 C ATOM 873 CG1 ILE A 55 -3.591 19.509 -14.347 1.00 0.00 C ATOM 874 CG2 ILE A 55 -2.426 21.687 -14.800 1.00 0.00 C ATOM 875 CD1 ILE A 55 -3.038 19.191 -12.953 1.00 0.00 C ATOM 0 H ILE A 55 -6.201 20.510 -14.346 1.00 0.00 H new ATOM 0 HA ILE A 55 -4.167 21.625 -12.616 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.347 21.100 -15.574 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -4.546 18.999 -14.468 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.912 19.097 -15.094 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.844 21.157 -15.555 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.567 22.722 -15.111 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.894 21.663 -13.849 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -2.931 18.112 -12.842 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -2.065 19.667 -12.830 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -3.725 19.567 -12.195 1.00 0.00 H new ATOM 887 N ASP A 56 -5.809 23.618 -14.646 1.00 0.00 N ATOM 888 CA ASP A 56 -5.987 24.986 -15.103 1.00 0.00 C ATOM 889 C ASP A 56 -6.607 25.845 -14.002 1.00 0.00 C ATOM 890 O ASP A 56 -7.804 26.126 -14.016 1.00 0.00 O ATOM 891 CB ASP A 56 -6.841 24.997 -16.377 1.00 0.00 C ATOM 892 CG ASP A 56 -7.081 26.407 -16.896 1.00 0.00 C ATOM 893 OD1 ASP A 56 -6.405 27.332 -16.398 1.00 0.00 O ATOM 894 OD2 ASP A 56 -7.944 26.545 -17.789 1.00 0.00 O ATOM 0 H ASP A 56 -6.524 22.979 -14.993 1.00 0.00 H new ATOM 0 HA ASP A 56 -5.014 25.417 -15.340 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.347 24.407 -17.149 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.799 24.518 -16.174 1.00 0.00 H new ATOM 899 N LYS A 57 -5.779 26.291 -13.061 1.00 0.00 N ATOM 900 CA LYS A 57 -6.179 27.214 -12.009 1.00 0.00 C ATOM 901 C LYS A 57 -6.133 28.663 -12.507 1.00 0.00 C ATOM 902 O LYS A 57 -7.044 29.440 -12.231 1.00 0.00 O ATOM 903 CB LYS A 57 -5.291 27.003 -10.780 1.00 0.00 C ATOM 904 CG LYS A 57 -5.359 25.573 -10.215 1.00 0.00 C ATOM 905 CD LYS A 57 -6.587 25.273 -9.334 1.00 0.00 C ATOM 906 CE LYS A 57 -7.946 25.084 -10.029 1.00 0.00 C ATOM 907 NZ LYS A 57 -7.846 24.285 -11.262 1.00 0.00 N ATOM 0 H LYS A 57 -4.798 26.016 -13.009 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.211 27.012 -11.723 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.259 27.233 -11.043 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.586 27.707 -10.002 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.349 24.870 -11.048 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.458 25.387 -9.630 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.375 24.369 -8.763 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.690 26.087 -8.616 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.637 24.598 -9.341 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.367 26.061 -10.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.722 23.740 -11.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.705 24.918 -12.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.040 23.632 -11.188 1.00 0.00 H new ATOM 951 N GLY A 61 -7.966 28.310 -19.923 1.00 0.00 N ATOM 952 CA GLY A 61 -8.092 27.607 -21.193 1.00 0.00 C ATOM 953 C GLY A 61 -6.755 27.016 -21.636 1.00 0.00 C ATOM 954 O GLY A 61 -6.730 26.059 -22.412 1.00 0.00 O ATOM 0 HA2 GLY A 61 -8.830 26.811 -21.099 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -8.459 28.293 -21.956 1.00 0.00 H new ATOM 958 N THR A 62 -5.645 27.572 -21.143 1.00 0.00 N ATOM 959 CA THR A 62 -4.312 27.051 -21.394 1.00 0.00 C ATOM 960 C THR A 62 -3.742 26.458 -20.102 1.00 0.00 C ATOM 961 O THR A 62 -4.375 26.545 -19.050 1.00 0.00 O ATOM 962 CB THR A 62 -3.425 28.167 -21.964 1.00 0.00 C ATOM 963 OG1 THR A 62 -3.053 29.080 -20.954 1.00 0.00 O ATOM 964 CG2 THR A 62 -4.098 28.948 -23.101 1.00 0.00 C ATOM 0 H THR A 62 -5.654 28.404 -20.553 1.00 0.00 H new ATOM 0 HA THR A 62 -4.349 26.251 -22.133 1.00 0.00 H new ATOM 0 HB THR A 62 -2.546 27.666 -22.368 1.00 0.00 H new ATOM 0 HG1 THR A 62 -2.927 29.969 -21.347 1.00 0.00 H new ATOM 0 HG21 THR A 62 -3.421 29.722 -23.461 1.00 0.00 H new ATOM 0 HG22 THR A 62 -4.338 28.267 -23.918 1.00 0.00 H new ATOM 0 HG23 THR A 62 -5.014 29.410 -22.733 1.00 0.00 H new ATOM 972 N ILE A 63 -2.546 25.872 -20.184 1.00 0.00 N ATOM 973 CA ILE A 63 -1.734 25.431 -19.065 1.00 0.00 C ATOM 974 C ILE A 63 -0.465 26.291 -19.068 1.00 0.00 C ATOM 975 O ILE A 63 0.328 26.226 -20.010 1.00 0.00 O ATOM 976 CB ILE A 63 -1.397 23.935 -19.205 1.00 0.00 C ATOM 977 CG1 ILE A 63 -2.620 23.043 -19.483 1.00 0.00 C ATOM 978 CG2 ILE A 63 -0.646 23.439 -17.963 1.00 0.00 C ATOM 979 CD1 ILE A 63 -3.692 23.076 -18.391 1.00 0.00 C ATOM 0 H ILE A 63 -2.101 25.686 -21.083 1.00 0.00 H new ATOM 0 HA ILE A 63 -2.266 25.548 -18.121 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.758 23.851 -20.084 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.071 23.351 -20.426 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.282 22.015 -19.612 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.415 22.380 -18.077 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.280 24.003 -17.849 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.269 23.582 -17.080 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.516 22.419 -18.670 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -3.262 22.738 -17.448 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -4.063 24.094 -18.276 1.00 0.00 H new ATOM 991 N ASP A 64 -0.281 27.106 -18.030 1.00 0.00 N ATOM 992 CA ASP A 64 0.923 27.900 -17.804 1.00 0.00 C ATOM 993 C ASP A 64 2.108 26.991 -17.441 1.00 0.00 C ATOM 994 O ASP A 64 1.908 25.858 -17.000 1.00 0.00 O ATOM 995 CB ASP A 64 0.618 28.923 -16.699 1.00 0.00 C ATOM 996 CG ASP A 64 1.879 29.544 -16.117 1.00 0.00 C ATOM 997 OD1 ASP A 64 2.506 30.345 -16.839 1.00 0.00 O ATOM 998 OD2 ASP A 64 2.225 29.144 -14.984 1.00 0.00 O ATOM 0 H ASP A 64 -0.986 27.235 -17.304 1.00 0.00 H new ATOM 0 HA ASP A 64 1.209 28.432 -18.711 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -0.018 29.711 -17.103 1.00 0.00 H new ATOM 0 HB3 ASP A 64 0.056 28.436 -15.902 1.00 0.00 H new ATOM 1003 N PHE A 65 3.340 27.488 -17.601 1.00 0.00 N ATOM 1004 CA PHE A 65 4.546 26.734 -17.275 1.00 0.00 C ATOM 1005 C PHE A 65 4.499 26.185 -15.848 1.00 0.00 C ATOM 1006 O PHE A 65 4.688 24.989 -15.649 1.00 0.00 O ATOM 1007 CB PHE A 65 5.805 27.576 -17.519 1.00 0.00 C ATOM 1008 CG PHE A 65 7.084 26.908 -17.038 1.00 0.00 C ATOM 1009 CD1 PHE A 65 7.425 25.623 -17.503 1.00 0.00 C ATOM 1010 CD2 PHE A 65 7.863 27.514 -16.034 1.00 0.00 C ATOM 1011 CE1 PHE A 65 8.526 24.942 -16.952 1.00 0.00 C ATOM 1012 CE2 PHE A 65 8.988 26.849 -15.515 1.00 0.00 C ATOM 1013 CZ PHE A 65 9.315 25.560 -15.968 1.00 0.00 C ATOM 0 H PHE A 65 3.524 28.425 -17.960 1.00 0.00 H new ATOM 0 HA PHE A 65 4.590 25.875 -17.944 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.892 27.784 -18.585 1.00 0.00 H new ATOM 0 HB3 PHE A 65 5.694 28.536 -17.015 1.00 0.00 H new ATOM 0 HD1 PHE A 65 6.840 25.160 -18.284 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.596 28.492 -15.662 1.00 0.00 H new ATOM 0 HE1 PHE A 65 8.765 23.943 -17.286 1.00 0.00 H new ATOM 0 HE2 PHE A 65 9.601 27.330 -14.767 1.00 0.00 H new ATOM 0 HZ PHE A 65 10.172 25.045 -15.560 1.00 0.00 H new ATOM 1023 N GLU A 66 4.229 27.033 -14.851 1.00 0.00 N ATOM 1024 CA GLU A 66 4.185 26.592 -13.462 1.00 0.00 C ATOM 1025 C GLU A 66 3.137 25.488 -13.272 1.00 0.00 C ATOM 1026 O GLU A 66 3.411 24.477 -12.623 1.00 0.00 O ATOM 1027 CB GLU A 66 3.937 27.767 -12.503 1.00 0.00 C ATOM 1028 CG GLU A 66 5.047 28.831 -12.545 1.00 0.00 C ATOM 1029 CD GLU A 66 4.815 29.899 -13.611 1.00 0.00 C ATOM 1030 OE1 GLU A 66 5.180 29.633 -14.777 1.00 0.00 O ATOM 1031 OE2 GLU A 66 4.272 30.962 -13.240 1.00 0.00 O ATOM 0 H GLU A 66 4.039 28.026 -14.984 1.00 0.00 H new ATOM 0 HA GLU A 66 5.162 26.175 -13.216 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.985 28.235 -12.752 1.00 0.00 H new ATOM 0 HB3 GLU A 66 3.848 27.385 -11.486 1.00 0.00 H new ATOM 0 HG2 GLU A 66 5.119 29.311 -11.569 1.00 0.00 H new ATOM 0 HG3 GLU A 66 6.003 28.342 -12.731 1.00 0.00 H new ATOM 1038 N GLU A 67 1.945 25.666 -13.851 1.00 0.00 N ATOM 1039 CA GLU A 67 0.896 24.655 -13.805 1.00 0.00 C ATOM 1040 C GLU A 67 1.409 23.333 -14.390 1.00 0.00 C ATOM 1041 O GLU A 67 1.300 22.289 -13.751 1.00 0.00 O ATOM 1042 CB GLU A 67 -0.357 25.139 -14.549 1.00 0.00 C ATOM 1043 CG GLU A 67 -1.008 26.368 -13.899 1.00 0.00 C ATOM 1044 CD GLU A 67 -2.238 26.827 -14.680 1.00 0.00 C ATOM 1045 OE1 GLU A 67 -2.111 26.950 -15.917 1.00 0.00 O ATOM 1046 OE2 GLU A 67 -3.285 27.062 -14.039 1.00 0.00 O ATOM 0 H GLU A 67 1.686 26.511 -14.360 1.00 0.00 H new ATOM 0 HA GLU A 67 0.620 24.485 -12.764 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -0.091 25.378 -15.579 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -1.085 24.328 -14.588 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.294 26.131 -12.874 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.284 27.181 -13.848 1.00 0.00 H new ATOM 1053 N PHE A 68 1.991 23.386 -15.592 1.00 0.00 N ATOM 1054 CA PHE A 68 2.561 22.218 -16.255 1.00 0.00 C ATOM 1055 C PHE A 68 3.623 21.547 -15.382 1.00 0.00 C ATOM 1056 O PHE A 68 3.603 20.334 -15.199 1.00 0.00 O ATOM 1057 CB PHE A 68 3.152 22.618 -17.609 1.00 0.00 C ATOM 1058 CG PHE A 68 3.773 21.466 -18.374 1.00 0.00 C ATOM 1059 CD1 PHE A 68 2.954 20.578 -19.095 1.00 0.00 C ATOM 1060 CD2 PHE A 68 5.174 21.347 -18.456 1.00 0.00 C ATOM 1061 CE1 PHE A 68 3.532 19.604 -19.928 1.00 0.00 C ATOM 1062 CE2 PHE A 68 5.749 20.398 -19.319 1.00 0.00 C ATOM 1063 CZ PHE A 68 4.930 19.525 -20.050 1.00 0.00 C ATOM 0 H PHE A 68 2.078 24.247 -16.132 1.00 0.00 H new ATOM 0 HA PHE A 68 1.761 21.495 -16.418 1.00 0.00 H new ATOM 0 HB2 PHE A 68 2.367 23.065 -18.219 1.00 0.00 H new ATOM 0 HB3 PHE A 68 3.909 23.386 -17.451 1.00 0.00 H new ATOM 0 HD1 PHE A 68 1.880 20.645 -19.008 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.806 21.985 -17.856 1.00 0.00 H new ATOM 0 HE1 PHE A 68 2.902 18.917 -20.474 1.00 0.00 H new ATOM 0 HE2 PHE A 68 6.823 20.341 -19.419 1.00 0.00 H new ATOM 0 HZ PHE A 68 5.374 18.792 -20.707 1.00 0.00 H new ATOM 1073 N LEU A 69 4.557 22.324 -14.836 1.00 0.00 N ATOM 1074 CA LEU A 69 5.603 21.807 -13.969 1.00 0.00 C ATOM 1075 C LEU A 69 4.981 21.114 -12.754 1.00 0.00 C ATOM 1076 O LEU A 69 5.393 20.015 -12.385 1.00 0.00 O ATOM 1077 CB LEU A 69 6.552 22.947 -13.576 1.00 0.00 C ATOM 1078 CG LEU A 69 7.674 22.521 -12.614 1.00 0.00 C ATOM 1079 CD1 LEU A 69 8.549 21.401 -13.195 1.00 0.00 C ATOM 1080 CD2 LEU A 69 8.554 23.736 -12.300 1.00 0.00 C ATOM 0 H LEU A 69 4.606 23.332 -14.986 1.00 0.00 H new ATOM 0 HA LEU A 69 6.193 21.057 -14.496 1.00 0.00 H new ATOM 0 HB2 LEU A 69 6.999 23.362 -14.479 1.00 0.00 H new ATOM 0 HB3 LEU A 69 5.973 23.745 -13.112 1.00 0.00 H new ATOM 0 HG LEU A 69 7.204 22.136 -11.709 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.326 21.137 -12.477 1.00 0.00 H new ATOM 0 HD12 LEU A 69 7.932 20.526 -13.400 1.00 0.00 H new ATOM 0 HD13 LEU A 69 9.012 21.744 -14.121 1.00 0.00 H new ATOM 0 HD21 LEU A 69 9.352 23.441 -11.618 1.00 0.00 H new ATOM 0 HD22 LEU A 69 8.989 24.119 -13.223 1.00 0.00 H new ATOM 0 HD23 LEU A 69 7.948 24.514 -11.835 1.00 0.00 H new ATOM 1092 N THR A 70 3.982 21.743 -12.130 1.00 0.00 N ATOM 1093 CA THR A 70 3.280 21.159 -10.995 1.00 0.00 C ATOM 1094 C THR A 70 2.640 19.825 -11.395 1.00 0.00 C ATOM 1095 O THR A 70 2.872 18.810 -10.739 1.00 0.00 O ATOM 1096 CB THR A 70 2.256 22.157 -10.435 1.00 0.00 C ATOM 1097 OG1 THR A 70 2.909 23.377 -10.141 1.00 0.00 O ATOM 1098 CG2 THR A 70 1.613 21.633 -9.147 1.00 0.00 C ATOM 0 H THR A 70 3.642 22.666 -12.399 1.00 0.00 H new ATOM 0 HA THR A 70 3.992 20.946 -10.197 1.00 0.00 H new ATOM 0 HB THR A 70 1.478 22.299 -11.185 1.00 0.00 H new ATOM 0 HG1 THR A 70 3.086 23.862 -10.974 1.00 0.00 H new ATOM 0 HG21 THR A 70 0.893 22.363 -8.777 1.00 0.00 H new ATOM 0 HG22 THR A 70 1.103 20.692 -9.352 1.00 0.00 H new ATOM 0 HG23 THR A 70 2.385 21.471 -8.395 1.00 0.00 H new ATOM 1106 N MET A 71 1.861 19.818 -12.482 1.00 0.00 N ATOM 1107 CA MET A 71 1.266 18.613 -13.049 1.00 0.00 C ATOM 1108 C MET A 71 2.332 17.528 -13.206 1.00 0.00 C ATOM 1109 O MET A 71 2.171 16.419 -12.703 1.00 0.00 O ATOM 1110 CB MET A 71 0.604 18.964 -14.392 1.00 0.00 C ATOM 1111 CG MET A 71 0.130 17.743 -15.190 1.00 0.00 C ATOM 1112 SD MET A 71 -0.531 18.162 -16.822 1.00 0.00 S ATOM 1113 CE MET A 71 -0.745 16.505 -17.504 1.00 0.00 C ATOM 0 H MET A 71 1.625 20.666 -12.998 1.00 0.00 H new ATOM 0 HA MET A 71 0.499 18.221 -12.381 1.00 0.00 H new ATOM 0 HB2 MET A 71 -0.249 19.617 -14.206 1.00 0.00 H new ATOM 0 HB3 MET A 71 1.312 19.529 -14.998 1.00 0.00 H new ATOM 0 HG2 MET A 71 0.964 17.051 -15.311 1.00 0.00 H new ATOM 0 HG3 MET A 71 -0.637 17.221 -14.619 1.00 0.00 H new ATOM 0 HE1 MET A 71 -1.148 16.577 -18.514 1.00 0.00 H new ATOM 0 HE2 MET A 71 0.218 15.996 -17.533 1.00 0.00 H new ATOM 0 HE3 MET A 71 -1.435 15.940 -16.877 1.00 0.00 H new ATOM 1123 N MET A 72 3.416 17.848 -13.913 1.00 0.00 N ATOM 1124 CA MET A 72 4.504 16.924 -14.175 1.00 0.00 C ATOM 1125 C MET A 72 5.042 16.353 -12.859 1.00 0.00 C ATOM 1126 O MET A 72 5.142 15.138 -12.707 1.00 0.00 O ATOM 1127 CB MET A 72 5.584 17.650 -14.990 1.00 0.00 C ATOM 1128 CG MET A 72 6.639 16.694 -15.556 1.00 0.00 C ATOM 1129 SD MET A 72 6.073 15.414 -16.710 1.00 0.00 S ATOM 1130 CE MET A 72 5.368 16.426 -18.030 1.00 0.00 C ATOM 0 H MET A 72 3.559 18.771 -14.323 1.00 0.00 H new ATOM 0 HA MET A 72 4.153 16.075 -14.761 1.00 0.00 H new ATOM 0 HB2 MET A 72 5.112 18.191 -15.810 1.00 0.00 H new ATOM 0 HB3 MET A 72 6.073 18.392 -14.358 1.00 0.00 H new ATOM 0 HG2 MET A 72 7.398 17.291 -16.061 1.00 0.00 H new ATOM 0 HG3 MET A 72 7.129 16.199 -14.718 1.00 0.00 H new ATOM 0 HE1 MET A 72 5.123 15.793 -18.883 1.00 0.00 H new ATOM 0 HE2 MET A 72 4.463 16.915 -17.670 1.00 0.00 H new ATOM 0 HE3 MET A 72 6.092 17.182 -18.335 1.00 0.00 H new