USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=17 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 5 THR OG1 : rot -114:sc= 1.94 USER MOD Set 1.2: A 8 GLN : amide:sc= 1.98 K(o=3.9,f=-0.53) USER MOD Single : A 9 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0316) USER MOD Single : A 10 GLN : amide:sc= -0.378! X(o=-0.38!,f=0) USER MOD Single : A 21 THR OG1 : rot -16:sc= 1.08 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+ -176:sc= 0 (180deg=-0.0374) USER MOD Single : A 36 MET CE :methyl -170:sc= -0.83 (180deg=-1.36) USER MOD Single : A 44 LYS NZ :NH3+ 141:sc=-0.00942 (180deg=-0.278) USER MOD Single : A 45 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.034) USER MOD Single : A 49 LYS NZ :NH3+ -171:sc=-0.00593 (180deg=-0.115) USER MOD Single : A 50 LYS NZ :NH3+ -173:sc=-0.00663 (180deg=-0.0927) USER MOD Single : A 51 MET CE :methyl 169:sc= 0 (180deg=-0.227) USER MOD Single : A 53 SER OG : rot 76:sc= 1.17 USER MOD Single : A 57 LYS NZ :NH3+ 177:sc= 0.665 (180deg=0.652) USER MOD Single : A 62 THR OG1 : rot -160:sc= -0.124 USER MOD Single : A 70 THR OG1 : rot 75:sc= 1.15 USER MOD Single : A 71 MET CE :methyl 168:sc=-0.000901 (180deg=-0.2) USER MOD Single : A 72 MET CE :methyl -173:sc= -0.0208 (180deg=-0.107) USER MOD ----------------------------------------------------------------- ATOM 67 N THR A 5 15.398 19.066 -9.608 1.00 0.00 N ATOM 68 CA THR A 5 16.682 19.707 -9.836 1.00 0.00 C ATOM 69 C THR A 5 16.498 20.855 -10.831 1.00 0.00 C ATOM 70 O THR A 5 15.510 20.917 -11.568 1.00 0.00 O ATOM 71 CB THR A 5 17.708 18.704 -10.382 1.00 0.00 C ATOM 72 OG1 THR A 5 17.346 18.307 -11.689 1.00 0.00 O ATOM 73 CG2 THR A 5 17.861 17.474 -9.479 1.00 0.00 C ATOM 0 HA THR A 5 17.057 20.092 -8.888 1.00 0.00 H new ATOM 0 HB THR A 5 18.674 19.208 -10.405 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.117 17.354 -11.690 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.598 16.796 -9.910 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.192 17.788 -8.489 1.00 0.00 H new ATOM 0 HG23 THR A 5 16.902 16.962 -9.396 1.00 0.00 H new ATOM 81 N GLU A 6 17.494 21.737 -10.909 1.00 0.00 N ATOM 82 CA GLU A 6 17.542 22.743 -11.952 1.00 0.00 C ATOM 83 C GLU A 6 17.470 22.075 -13.325 1.00 0.00 C ATOM 84 O GLU A 6 16.901 22.634 -14.256 1.00 0.00 O ATOM 85 CB GLU A 6 18.820 23.589 -11.825 1.00 0.00 C ATOM 86 CG GLU A 6 18.890 24.423 -10.532 1.00 0.00 C ATOM 87 CD GLU A 6 19.214 23.632 -9.263 1.00 0.00 C ATOM 88 OE1 GLU A 6 19.657 22.469 -9.397 1.00 0.00 O ATOM 89 OE2 GLU A 6 19.004 24.206 -8.174 1.00 0.00 O ATOM 0 H GLU A 6 18.278 21.769 -10.257 1.00 0.00 H new ATOM 0 HA GLU A 6 16.684 23.406 -11.842 1.00 0.00 H new ATOM 0 HB2 GLU A 6 19.687 22.929 -11.868 1.00 0.00 H new ATOM 0 HB3 GLU A 6 18.887 24.259 -12.682 1.00 0.00 H new ATOM 0 HG2 GLU A 6 19.645 25.199 -10.660 1.00 0.00 H new ATOM 0 HG3 GLU A 6 17.934 24.928 -10.392 1.00 0.00 H new ATOM 96 N GLU A 7 18.077 20.898 -13.484 1.00 0.00 N ATOM 97 CA GLU A 7 18.079 20.187 -14.753 1.00 0.00 C ATOM 98 C GLU A 7 16.672 19.683 -15.071 1.00 0.00 C ATOM 99 O GLU A 7 16.201 19.871 -16.188 1.00 0.00 O ATOM 100 CB GLU A 7 19.118 19.057 -14.731 1.00 0.00 C ATOM 101 CG GLU A 7 20.551 19.591 -14.905 1.00 0.00 C ATOM 102 CD GLU A 7 20.922 20.668 -13.888 1.00 0.00 C ATOM 103 OE1 GLU A 7 20.826 20.364 -12.679 1.00 0.00 O ATOM 104 OE2 GLU A 7 21.249 21.789 -14.340 1.00 0.00 O ATOM 0 H GLU A 7 18.578 20.417 -12.737 1.00 0.00 H new ATOM 0 HA GLU A 7 18.368 20.868 -15.554 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.045 18.515 -13.788 1.00 0.00 H new ATOM 0 HB3 GLU A 7 18.897 18.345 -15.526 1.00 0.00 H new ATOM 0 HG2 GLU A 7 21.253 18.762 -14.818 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.660 19.997 -15.910 1.00 0.00 H new ATOM 111 N GLN A 8 15.974 19.094 -14.096 1.00 0.00 N ATOM 112 CA GLN A 8 14.566 18.763 -14.278 1.00 0.00 C ATOM 113 C GLN A 8 13.779 20.012 -14.679 1.00 0.00 C ATOM 114 O GLN A 8 13.040 19.983 -15.661 1.00 0.00 O ATOM 115 CB GLN A 8 13.990 18.095 -13.021 1.00 0.00 C ATOM 116 CG GLN A 8 14.133 16.566 -13.068 1.00 0.00 C ATOM 117 CD GLN A 8 15.573 16.087 -13.229 1.00 0.00 C ATOM 118 OE1 GLN A 8 16.275 15.883 -12.244 1.00 0.00 O ATOM 119 NE2 GLN A 8 16.042 15.899 -14.459 1.00 0.00 N ATOM 0 H GLN A 8 16.358 18.841 -13.186 1.00 0.00 H new ATOM 0 HA GLN A 8 14.475 18.039 -15.088 1.00 0.00 H new ATOM 0 HB2 GLN A 8 14.501 18.480 -12.139 1.00 0.00 H new ATOM 0 HB3 GLN A 8 12.937 18.358 -12.920 1.00 0.00 H new ATOM 0 HG2 GLN A 8 13.720 16.143 -12.152 1.00 0.00 H new ATOM 0 HG3 GLN A 8 13.537 16.180 -13.895 1.00 0.00 H new ATOM 0 HE21 GLN A 8 15.443 16.074 -15.266 1.00 0.00 H new ATOM 0 HE22 GLN A 8 17.001 15.580 -14.596 1.00 0.00 H new ATOM 128 N LYS A 9 13.940 21.119 -13.949 1.00 0.00 N ATOM 129 CA LYS A 9 13.208 22.338 -14.264 1.00 0.00 C ATOM 130 C LYS A 9 13.496 22.794 -15.703 1.00 0.00 C ATOM 131 O LYS A 9 12.561 23.070 -16.453 1.00 0.00 O ATOM 132 CB LYS A 9 13.510 23.414 -13.215 1.00 0.00 C ATOM 133 CG LYS A 9 12.925 23.010 -11.850 1.00 0.00 C ATOM 134 CD LYS A 9 13.461 23.864 -10.692 1.00 0.00 C ATOM 135 CE LYS A 9 13.197 25.365 -10.857 1.00 0.00 C ATOM 136 NZ LYS A 9 11.758 25.660 -10.987 1.00 0.00 N ATOM 0 H LYS A 9 14.564 21.192 -13.146 1.00 0.00 H new ATOM 0 HA LYS A 9 12.137 22.143 -14.221 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.587 23.555 -13.129 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.088 24.368 -13.531 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.839 23.097 -11.886 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.155 21.962 -11.658 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.006 23.525 -9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.535 23.701 -10.600 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.601 25.901 -9.998 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.724 25.731 -11.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.616 26.690 -11.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.395 25.239 -11.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 11.247 25.259 -10.175 1.00 0.00 H new ATOM 150 N GLN A 10 14.773 22.828 -16.103 1.00 0.00 N ATOM 151 CA GLN A 10 15.175 23.115 -17.478 1.00 0.00 C ATOM 152 C GLN A 10 14.446 22.187 -18.453 1.00 0.00 C ATOM 153 O GLN A 10 13.706 22.662 -19.311 1.00 0.00 O ATOM 154 CB GLN A 10 16.700 22.997 -17.630 1.00 0.00 C ATOM 155 CG GLN A 10 17.423 24.192 -16.998 1.00 0.00 C ATOM 156 CD GLN A 10 18.919 23.939 -16.848 1.00 0.00 C ATOM 157 OE1 GLN A 10 19.724 24.322 -17.687 1.00 0.00 O ATOM 158 NE2 GLN A 10 19.282 23.286 -15.750 1.00 0.00 N ATOM 0 H GLN A 10 15.558 22.656 -15.475 1.00 0.00 H new ATOM 0 HA GLN A 10 14.894 24.141 -17.717 1.00 0.00 H new ATOM 0 HB2 GLN A 10 17.043 22.074 -17.162 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.957 22.933 -18.687 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.265 25.078 -17.613 1.00 0.00 H new ATOM 0 HG3 GLN A 10 16.991 24.401 -16.020 1.00 0.00 H new ATOM 0 HE21 GLN A 10 18.576 22.986 -15.078 1.00 0.00 H new ATOM 0 HE22 GLN A 10 20.267 23.085 -15.579 1.00 0.00 H new ATOM 167 N GLU A 11 14.622 20.871 -18.311 1.00 0.00 N ATOM 168 CA GLU A 11 13.990 19.867 -19.164 1.00 0.00 C ATOM 169 C GLU A 11 12.488 20.141 -19.320 1.00 0.00 C ATOM 170 O GLU A 11 11.972 20.190 -20.436 1.00 0.00 O ATOM 171 CB GLU A 11 14.231 18.475 -18.565 1.00 0.00 C ATOM 172 CG GLU A 11 15.706 18.049 -18.664 1.00 0.00 C ATOM 173 CD GLU A 11 16.091 17.008 -17.613 1.00 0.00 C ATOM 174 OE1 GLU A 11 15.169 16.358 -17.069 1.00 0.00 O ATOM 175 OE2 GLU A 11 17.307 16.886 -17.351 1.00 0.00 O ATOM 0 H GLU A 11 15.218 20.469 -17.587 1.00 0.00 H new ATOM 0 HA GLU A 11 14.434 19.914 -20.159 1.00 0.00 H new ATOM 0 HB2 GLU A 11 13.923 18.473 -17.519 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.608 17.745 -19.082 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.897 17.644 -19.658 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.342 18.927 -18.550 1.00 0.00 H new ATOM 182 N ILE A 12 11.793 20.338 -18.197 1.00 0.00 N ATOM 183 CA ILE A 12 10.369 20.639 -18.195 1.00 0.00 C ATOM 184 C ILE A 12 10.100 21.937 -18.972 1.00 0.00 C ATOM 185 O ILE A 12 9.177 21.976 -19.785 1.00 0.00 O ATOM 186 CB ILE A 12 9.834 20.647 -16.748 1.00 0.00 C ATOM 187 CG1 ILE A 12 9.942 19.225 -16.160 1.00 0.00 C ATOM 188 CG2 ILE A 12 8.367 21.093 -16.691 1.00 0.00 C ATOM 189 CD1 ILE A 12 9.594 19.158 -14.671 1.00 0.00 C ATOM 0 H ILE A 12 12.207 20.292 -17.266 1.00 0.00 H new ATOM 0 HA ILE A 12 9.815 19.859 -18.718 1.00 0.00 H new ATOM 0 HB ILE A 12 10.432 21.353 -16.172 1.00 0.00 H new ATOM 0 HG12 ILE A 12 9.278 18.560 -16.712 1.00 0.00 H new ATOM 0 HG13 ILE A 12 10.957 18.855 -16.306 1.00 0.00 H new ATOM 0 HG21 ILE A 12 8.025 21.086 -15.656 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.277 22.101 -17.096 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.756 20.409 -17.280 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.690 18.130 -14.321 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.274 19.798 -14.109 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.569 19.498 -14.521 1.00 0.00 H new ATOM 201 N ARG A 13 10.891 22.994 -18.754 1.00 0.00 N ATOM 202 CA ARG A 13 10.735 24.233 -19.512 1.00 0.00 C ATOM 203 C ARG A 13 10.919 23.983 -21.012 1.00 0.00 C ATOM 204 O ARG A 13 10.114 24.446 -21.811 1.00 0.00 O ATOM 205 CB ARG A 13 11.678 25.340 -19.008 1.00 0.00 C ATOM 206 CG ARG A 13 10.966 26.663 -18.694 1.00 0.00 C ATOM 207 CD ARG A 13 10.163 27.291 -19.843 1.00 0.00 C ATOM 208 NE ARG A 13 9.275 28.331 -19.306 1.00 0.00 N ATOM 209 CZ ARG A 13 8.583 29.231 -20.017 1.00 0.00 C ATOM 210 NH1 ARG A 13 8.607 29.219 -21.353 1.00 0.00 N ATOM 211 NH2 ARG A 13 7.860 30.152 -19.370 1.00 0.00 N ATOM 0 H ARG A 13 11.640 23.013 -18.062 1.00 0.00 H new ATOM 0 HA ARG A 13 9.717 24.587 -19.351 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.187 24.990 -18.110 1.00 0.00 H new ATOM 0 HB3 ARG A 13 12.446 25.521 -19.760 1.00 0.00 H new ATOM 0 HG2 ARG A 13 10.291 26.498 -17.855 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.714 27.384 -18.364 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.839 27.721 -20.582 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.578 26.526 -20.353 1.00 0.00 H new ATOM 0 HE ARG A 13 9.176 28.372 -18.292 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.158 28.517 -21.847 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.074 29.912 -21.879 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.841 30.162 -18.350 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.327 30.844 -19.896 1.00 0.00 H new ATOM 225 N GLU A 14 11.951 23.238 -21.413 1.00 0.00 N ATOM 226 CA GLU A 14 12.184 22.924 -22.819 1.00 0.00 C ATOM 227 C GLU A 14 10.988 22.166 -23.404 1.00 0.00 C ATOM 228 O GLU A 14 10.475 22.535 -24.461 1.00 0.00 O ATOM 229 CB GLU A 14 13.493 22.137 -22.995 1.00 0.00 C ATOM 230 CG GLU A 14 14.729 23.045 -23.085 1.00 0.00 C ATOM 231 CD GLU A 14 15.070 23.760 -21.781 1.00 0.00 C ATOM 232 OE1 GLU A 14 14.472 24.831 -21.541 1.00 0.00 O ATOM 233 OE2 GLU A 14 15.948 23.233 -21.063 1.00 0.00 O ATOM 0 H GLU A 14 12.642 22.840 -20.777 1.00 0.00 H new ATOM 0 HA GLU A 14 12.289 23.858 -23.370 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.613 21.450 -22.157 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.428 21.530 -23.898 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.586 22.446 -23.394 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.564 23.790 -23.863 1.00 0.00 H new ATOM 240 N ALA A 15 10.532 21.111 -22.723 1.00 0.00 N ATOM 241 CA ALA A 15 9.356 20.358 -23.148 1.00 0.00 C ATOM 242 C ALA A 15 8.155 21.297 -23.309 1.00 0.00 C ATOM 243 O ALA A 15 7.467 21.277 -24.330 1.00 0.00 O ATOM 244 CB ALA A 15 9.058 19.244 -22.140 1.00 0.00 C ATOM 0 H ALA A 15 10.966 20.760 -21.869 1.00 0.00 H new ATOM 0 HA ALA A 15 9.554 19.898 -24.116 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.179 18.686 -22.463 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.913 18.571 -22.079 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.870 19.681 -21.160 1.00 0.00 H new ATOM 250 N PHE A 16 7.930 22.141 -22.300 1.00 0.00 N ATOM 251 CA PHE A 16 6.881 23.144 -22.313 1.00 0.00 C ATOM 252 C PHE A 16 6.982 24.014 -23.567 1.00 0.00 C ATOM 253 O PHE A 16 6.015 24.140 -24.313 1.00 0.00 O ATOM 254 CB PHE A 16 6.944 23.982 -21.030 1.00 0.00 C ATOM 255 CG PHE A 16 5.940 25.110 -20.963 1.00 0.00 C ATOM 256 CD1 PHE A 16 4.625 24.850 -20.545 1.00 0.00 C ATOM 257 CD2 PHE A 16 6.326 26.422 -21.294 1.00 0.00 C ATOM 258 CE1 PHE A 16 3.697 25.897 -20.449 1.00 0.00 C ATOM 259 CE2 PHE A 16 5.398 27.473 -21.194 1.00 0.00 C ATOM 260 CZ PHE A 16 4.090 27.211 -20.755 1.00 0.00 C ATOM 0 H PHE A 16 8.483 22.141 -21.443 1.00 0.00 H new ATOM 0 HA PHE A 16 5.911 22.648 -22.343 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.789 23.324 -20.175 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.946 24.399 -20.934 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.328 23.842 -20.297 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.335 26.621 -21.625 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.682 25.694 -20.140 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.690 28.480 -21.454 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.384 28.022 -20.652 1.00 0.00 H new ATOM 270 N ASP A 17 8.165 24.588 -23.804 1.00 0.00 N ATOM 271 CA ASP A 17 8.453 25.438 -24.951 1.00 0.00 C ATOM 272 C ASP A 17 8.109 24.706 -26.245 1.00 0.00 C ATOM 273 O ASP A 17 7.403 25.249 -27.090 1.00 0.00 O ATOM 274 CB ASP A 17 9.930 25.869 -24.973 1.00 0.00 C ATOM 275 CG ASP A 17 10.373 26.663 -23.748 1.00 0.00 C ATOM 276 OD1 ASP A 17 9.507 27.337 -23.149 1.00 0.00 O ATOM 277 OD2 ASP A 17 11.582 26.600 -23.438 1.00 0.00 O ATOM 0 H ASP A 17 8.966 24.468 -23.184 1.00 0.00 H new ATOM 0 HA ASP A 17 7.839 26.334 -24.865 1.00 0.00 H new ATOM 0 HB2 ASP A 17 10.554 24.980 -25.060 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.107 26.471 -25.864 1.00 0.00 H new ATOM 282 N LEU A 18 8.606 23.476 -26.402 1.00 0.00 N ATOM 283 CA LEU A 18 8.336 22.676 -27.587 1.00 0.00 C ATOM 284 C LEU A 18 6.833 22.518 -27.787 1.00 0.00 C ATOM 285 O LEU A 18 6.326 22.793 -28.871 1.00 0.00 O ATOM 286 CB LEU A 18 9.051 21.320 -27.501 1.00 0.00 C ATOM 287 CG LEU A 18 8.771 20.448 -28.742 1.00 0.00 C ATOM 288 CD1 LEU A 18 10.030 19.686 -29.151 1.00 0.00 C ATOM 289 CD2 LEU A 18 7.652 19.426 -28.494 1.00 0.00 C ATOM 0 H LEU A 18 9.201 23.015 -25.714 1.00 0.00 H new ATOM 0 HA LEU A 18 8.732 23.193 -28.461 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.125 21.480 -27.404 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.725 20.793 -26.605 1.00 0.00 H new ATOM 0 HG LEU A 18 8.457 21.128 -29.534 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.817 19.075 -30.028 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.824 20.395 -29.387 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.349 19.044 -28.330 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.492 18.836 -29.396 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.937 18.766 -27.675 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.732 19.950 -28.235 1.00 0.00 H new ATOM 301 N PHE A 19 6.118 22.059 -26.757 1.00 0.00 N ATOM 302 CA PHE A 19 4.680 21.865 -26.873 1.00 0.00 C ATOM 303 C PHE A 19 3.970 23.185 -27.178 1.00 0.00 C ATOM 304 O PHE A 19 3.020 23.203 -27.959 1.00 0.00 O ATOM 305 CB PHE A 19 4.113 21.210 -25.611 1.00 0.00 C ATOM 306 CG PHE A 19 4.595 19.797 -25.311 1.00 0.00 C ATOM 307 CD1 PHE A 19 4.713 18.838 -26.338 1.00 0.00 C ATOM 308 CD2 PHE A 19 4.753 19.395 -23.972 1.00 0.00 C ATOM 309 CE1 PHE A 19 5.059 17.510 -26.033 1.00 0.00 C ATOM 310 CE2 PHE A 19 5.041 18.054 -23.663 1.00 0.00 C ATOM 311 CZ PHE A 19 5.228 17.117 -24.695 1.00 0.00 C ATOM 0 H PHE A 19 6.510 21.819 -25.846 1.00 0.00 H new ATOM 0 HA PHE A 19 4.498 21.190 -27.710 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.356 21.843 -24.758 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.026 21.191 -25.694 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.537 19.125 -27.364 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.653 20.120 -23.178 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.195 16.792 -26.828 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.119 17.743 -22.632 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.501 16.099 -24.460 1.00 0.00 H new ATOM 321 N ASP A 20 4.433 24.294 -26.600 1.00 0.00 N ATOM 322 CA ASP A 20 3.959 25.629 -26.933 1.00 0.00 C ATOM 323 C ASP A 20 4.523 26.060 -28.294 1.00 0.00 C ATOM 324 O ASP A 20 5.192 27.086 -28.412 1.00 0.00 O ATOM 325 CB ASP A 20 4.333 26.602 -25.809 1.00 0.00 C ATOM 326 CG ASP A 20 3.796 28.015 -26.025 1.00 0.00 C ATOM 327 OD1 ASP A 20 2.962 28.216 -26.936 1.00 0.00 O ATOM 328 OD2 ASP A 20 4.238 28.896 -25.258 1.00 0.00 O ATOM 0 H ASP A 20 5.156 24.286 -25.880 1.00 0.00 H new ATOM 0 HA ASP A 20 2.873 25.631 -27.020 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.951 26.217 -24.863 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.419 26.644 -25.721 1.00 0.00 H new ATOM 333 N THR A 21 4.192 25.302 -29.341 1.00 0.00 N ATOM 334 CA THR A 21 4.517 25.627 -30.721 1.00 0.00 C ATOM 335 C THR A 21 4.022 27.034 -31.081 1.00 0.00 C ATOM 336 O THR A 21 4.676 27.749 -31.835 1.00 0.00 O ATOM 337 CB THR A 21 3.929 24.558 -31.657 1.00 0.00 C ATOM 338 OG1 THR A 21 2.526 24.454 -31.511 1.00 0.00 O ATOM 339 CG2 THR A 21 4.548 23.179 -31.404 1.00 0.00 C ATOM 0 H THR A 21 3.679 24.426 -29.245 1.00 0.00 H new ATOM 0 HA THR A 21 5.600 25.629 -30.844 1.00 0.00 H new ATOM 0 HB THR A 21 4.167 24.880 -32.671 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.250 24.895 -30.681 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.106 22.451 -32.085 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.624 23.227 -31.572 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.355 22.877 -30.375 1.00 0.00 H new ATOM 377 N GLY A 25 3.798 31.504 -24.480 1.00 0.00 N ATOM 378 CA GLY A 25 4.195 31.341 -23.086 1.00 0.00 C ATOM 379 C GLY A 25 3.201 30.478 -22.306 1.00 0.00 C ATOM 380 O GLY A 25 3.176 30.513 -21.077 1.00 0.00 O ATOM 0 HA2 GLY A 25 5.184 30.885 -23.041 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.274 32.320 -22.614 1.00 0.00 H new ATOM 384 N THR A 26 2.384 29.701 -23.019 1.00 0.00 N ATOM 385 CA THR A 26 1.241 28.970 -22.515 1.00 0.00 C ATOM 386 C THR A 26 0.973 27.855 -23.527 1.00 0.00 C ATOM 387 O THR A 26 1.054 28.096 -24.728 1.00 0.00 O ATOM 388 CB THR A 26 0.038 29.918 -22.382 1.00 0.00 C ATOM 389 OG1 THR A 26 -0.173 30.654 -23.569 1.00 0.00 O ATOM 390 CG2 THR A 26 0.129 30.904 -21.214 1.00 0.00 C ATOM 0 H THR A 26 2.518 29.563 -24.021 1.00 0.00 H new ATOM 0 HA THR A 26 1.421 28.549 -21.526 1.00 0.00 H new ATOM 0 HB THR A 26 -0.802 29.253 -22.183 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.945 31.246 -23.454 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.762 31.532 -21.198 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.201 30.352 -20.277 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.013 31.531 -21.335 1.00 0.00 H new ATOM 398 N ILE A 27 0.697 26.634 -23.065 1.00 0.00 N ATOM 399 CA ILE A 27 0.310 25.530 -23.939 1.00 0.00 C ATOM 400 C ILE A 27 -1.206 25.604 -24.088 1.00 0.00 C ATOM 401 O ILE A 27 -1.909 25.422 -23.098 1.00 0.00 O ATOM 402 CB ILE A 27 0.749 24.192 -23.322 1.00 0.00 C ATOM 403 CG1 ILE A 27 2.280 24.110 -23.328 1.00 0.00 C ATOM 404 CG2 ILE A 27 0.176 22.985 -24.079 1.00 0.00 C ATOM 405 CD1 ILE A 27 2.758 22.870 -22.579 1.00 0.00 C ATOM 0 H ILE A 27 0.736 26.385 -22.077 1.00 0.00 H new ATOM 0 HA ILE A 27 0.790 25.601 -24.915 1.00 0.00 H new ATOM 0 HB ILE A 27 0.363 24.157 -22.303 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.643 24.083 -24.355 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.699 25.004 -22.866 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.515 22.064 -23.605 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.913 23.025 -24.057 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.519 23.008 -25.113 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.847 22.832 -22.596 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.412 22.913 -21.546 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.356 21.978 -23.059 1.00 0.00 H new ATOM 417 N ASP A 28 -1.740 25.867 -25.283 1.00 0.00 N ATOM 418 CA ASP A 28 -3.186 25.798 -25.484 1.00 0.00 C ATOM 419 C ASP A 28 -3.675 24.366 -25.244 1.00 0.00 C ATOM 420 O ASP A 28 -2.957 23.427 -25.581 1.00 0.00 O ATOM 421 CB ASP A 28 -3.548 26.280 -26.892 1.00 0.00 C ATOM 422 CG ASP A 28 -5.060 26.287 -27.099 1.00 0.00 C ATOM 423 OD1 ASP A 28 -5.585 25.218 -27.479 1.00 0.00 O ATOM 424 OD2 ASP A 28 -5.665 27.352 -26.851 1.00 0.00 O ATOM 0 H ASP A 28 -1.203 26.125 -26.111 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.683 26.454 -24.769 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.152 27.283 -27.049 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.079 25.632 -27.633 1.00 0.00 H new ATOM 429 N ALA A 29 -4.889 24.174 -24.708 1.00 0.00 N ATOM 430 CA ALA A 29 -5.497 22.850 -24.561 1.00 0.00 C ATOM 431 C ALA A 29 -5.244 21.934 -25.771 1.00 0.00 C ATOM 432 O ALA A 29 -4.864 20.776 -25.607 1.00 0.00 O ATOM 433 CB ALA A 29 -6.998 23.003 -24.307 1.00 0.00 C ATOM 0 H ALA A 29 -5.475 24.935 -24.365 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.022 22.366 -23.708 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.451 22.018 -24.198 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.156 23.578 -23.395 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.458 23.522 -25.148 1.00 0.00 H new ATOM 439 N LYS A 30 -5.416 22.453 -26.990 1.00 0.00 N ATOM 440 CA LYS A 30 -5.153 21.704 -28.216 1.00 0.00 C ATOM 441 C LYS A 30 -3.692 21.242 -28.280 1.00 0.00 C ATOM 442 O LYS A 30 -3.413 20.080 -28.575 1.00 0.00 O ATOM 443 CB LYS A 30 -5.508 22.561 -29.437 1.00 0.00 C ATOM 444 CG LYS A 30 -7.002 22.911 -29.473 1.00 0.00 C ATOM 445 CD LYS A 30 -7.302 23.811 -30.676 1.00 0.00 C ATOM 446 CE LYS A 30 -8.789 24.179 -30.707 1.00 0.00 C ATOM 447 NZ LYS A 30 -9.102 25.050 -31.853 1.00 0.00 N ATOM 0 H LYS A 30 -5.742 23.406 -27.152 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.779 20.812 -28.218 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.920 23.479 -29.420 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.238 22.026 -30.347 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.596 21.999 -29.534 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -7.288 23.416 -28.550 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -6.697 24.716 -30.621 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.028 23.300 -31.599 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.389 23.271 -30.763 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.060 24.683 -29.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.116 25.282 -31.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.546 25.926 -31.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.865 24.558 -32.738 1.00 0.00 H new ATOM 461 N GLU A 31 -2.750 22.142 -27.987 1.00 0.00 N ATOM 462 CA GLU A 31 -1.338 21.799 -27.932 1.00 0.00 C ATOM 463 C GLU A 31 -1.095 20.738 -26.855 1.00 0.00 C ATOM 464 O GLU A 31 -0.297 19.828 -27.064 1.00 0.00 O ATOM 465 CB GLU A 31 -0.480 23.044 -27.678 1.00 0.00 C ATOM 466 CG GLU A 31 -0.522 24.049 -28.834 1.00 0.00 C ATOM 467 CD GLU A 31 0.341 25.266 -28.513 1.00 0.00 C ATOM 468 OE1 GLU A 31 -0.016 25.965 -27.538 1.00 0.00 O ATOM 469 OE2 GLU A 31 1.345 25.467 -29.231 1.00 0.00 O ATOM 0 H GLU A 31 -2.949 23.121 -27.783 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.044 21.387 -28.897 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -0.822 23.534 -26.766 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.552 22.738 -27.508 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.167 23.575 -29.749 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.550 24.362 -29.015 1.00 0.00 H new ATOM 476 N LEU A 32 -1.783 20.824 -25.710 1.00 0.00 N ATOM 477 CA LEU A 32 -1.678 19.778 -24.696 1.00 0.00 C ATOM 478 C LEU A 32 -2.181 18.443 -25.256 1.00 0.00 C ATOM 479 O LEU A 32 -1.558 17.408 -25.039 1.00 0.00 O ATOM 480 CB LEU A 32 -2.416 20.146 -23.399 1.00 0.00 C ATOM 481 CG LEU A 32 -1.845 19.374 -22.191 1.00 0.00 C ATOM 482 CD1 LEU A 32 -0.530 19.984 -21.682 1.00 0.00 C ATOM 483 CD2 LEU A 32 -2.883 19.336 -21.062 1.00 0.00 C ATOM 0 H LEU A 32 -2.407 21.594 -25.468 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.624 19.677 -24.438 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.331 21.218 -23.221 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.478 19.924 -23.507 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.623 18.359 -22.522 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.166 19.407 -20.832 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.213 19.963 -22.479 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.703 21.015 -21.374 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.475 18.790 -20.211 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.126 20.354 -20.757 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.786 18.837 -21.414 1.00 0.00 H new ATOM 495 N LYS A 33 -3.301 18.445 -25.981 1.00 0.00 N ATOM 496 CA LYS A 33 -3.806 17.238 -26.623 1.00 0.00 C ATOM 497 C LYS A 33 -2.764 16.664 -27.591 1.00 0.00 C ATOM 498 O LYS A 33 -2.491 15.466 -27.557 1.00 0.00 O ATOM 499 CB LYS A 33 -5.169 17.515 -27.266 1.00 0.00 C ATOM 500 CG LYS A 33 -5.833 16.240 -27.801 1.00 0.00 C ATOM 501 CD LYS A 33 -7.187 16.592 -28.434 1.00 0.00 C ATOM 502 CE LYS A 33 -7.964 15.345 -28.874 1.00 0.00 C ATOM 503 NZ LYS A 33 -7.228 14.558 -29.880 1.00 0.00 N ATOM 0 H LYS A 33 -3.875 19.274 -26.136 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.973 16.462 -25.876 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.825 17.983 -26.532 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.045 18.227 -28.082 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.188 15.764 -28.539 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.974 15.524 -26.991 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.785 17.156 -27.718 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.026 17.240 -29.296 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.168 14.720 -28.004 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.928 15.645 -29.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.818 13.763 -30.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.996 15.164 -30.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.350 14.191 -29.460 1.00 0.00 H new ATOM 517 N VAL A 34 -2.152 17.507 -28.427 1.00 0.00 N ATOM 518 CA VAL A 34 -1.044 17.083 -29.283 1.00 0.00 C ATOM 519 C VAL A 34 0.097 16.503 -28.437 1.00 0.00 C ATOM 520 O VAL A 34 0.640 15.451 -28.771 1.00 0.00 O ATOM 521 CB VAL A 34 -0.568 18.252 -30.167 1.00 0.00 C ATOM 522 CG1 VAL A 34 0.742 17.921 -30.898 1.00 0.00 C ATOM 523 CG2 VAL A 34 -1.640 18.603 -31.206 1.00 0.00 C ATOM 0 H VAL A 34 -2.407 18.489 -28.528 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.392 16.292 -29.947 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.391 19.101 -29.507 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.042 18.772 -31.510 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.522 17.706 -30.168 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.593 17.050 -31.536 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.291 19.430 -31.824 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.833 17.735 -31.837 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.559 18.893 -30.697 1.00 0.00 H new ATOM 533 N ALA A 35 0.473 17.172 -27.346 1.00 0.00 N ATOM 534 CA ALA A 35 1.516 16.695 -26.450 1.00 0.00 C ATOM 535 C ALA A 35 1.190 15.284 -25.966 1.00 0.00 C ATOM 536 O ALA A 35 2.000 14.374 -26.100 1.00 0.00 O ATOM 537 CB ALA A 35 1.695 17.661 -25.275 1.00 0.00 C ATOM 0 H ALA A 35 0.060 18.060 -27.062 1.00 0.00 H new ATOM 0 HA ALA A 35 2.460 16.655 -26.994 1.00 0.00 H new ATOM 0 HB1 ALA A 35 2.479 17.289 -24.615 1.00 0.00 H new ATOM 0 HB2 ALA A 35 1.974 18.645 -25.652 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.759 17.737 -24.721 1.00 0.00 H new ATOM 543 N MET A 36 -0.013 15.089 -25.428 1.00 0.00 N ATOM 544 CA MET A 36 -0.483 13.796 -24.959 1.00 0.00 C ATOM 545 C MET A 36 -0.483 12.762 -26.085 1.00 0.00 C ATOM 546 O MET A 36 -0.042 11.631 -25.882 1.00 0.00 O ATOM 547 CB MET A 36 -1.836 13.976 -24.267 1.00 0.00 C ATOM 548 CG MET A 36 -1.595 14.648 -22.907 1.00 0.00 C ATOM 549 SD MET A 36 -3.058 14.898 -21.881 1.00 0.00 S ATOM 550 CE MET A 36 -3.906 16.119 -22.894 1.00 0.00 C ATOM 0 H MET A 36 -0.694 15.838 -25.306 1.00 0.00 H new ATOM 0 HA MET A 36 0.204 13.391 -24.216 1.00 0.00 H new ATOM 0 HB2 MET A 36 -2.498 14.587 -24.881 1.00 0.00 H new ATOM 0 HB3 MET A 36 -2.325 13.011 -24.133 1.00 0.00 H new ATOM 0 HG2 MET A 36 -0.881 14.044 -22.347 1.00 0.00 H new ATOM 0 HG3 MET A 36 -1.127 15.617 -23.080 1.00 0.00 H new ATOM 0 HE1 MET A 36 -4.749 16.530 -22.339 1.00 0.00 H new ATOM 0 HE2 MET A 36 -3.215 16.921 -23.152 1.00 0.00 H new ATOM 0 HE3 MET A 36 -4.269 15.646 -23.807 1.00 0.00 H new ATOM 560 N ARG A 37 -0.922 13.142 -27.287 1.00 0.00 N ATOM 561 CA ARG A 37 -0.801 12.272 -28.447 1.00 0.00 C ATOM 562 C ARG A 37 0.660 11.849 -28.646 1.00 0.00 C ATOM 563 O ARG A 37 0.940 10.660 -28.796 1.00 0.00 O ATOM 564 CB ARG A 37 -1.392 12.947 -29.695 1.00 0.00 C ATOM 565 CG ARG A 37 -1.118 12.175 -30.992 1.00 0.00 C ATOM 566 CD ARG A 37 -1.744 10.777 -30.978 1.00 0.00 C ATOM 567 NE ARG A 37 -1.304 9.990 -32.136 1.00 0.00 N ATOM 568 CZ ARG A 37 -0.145 9.316 -32.215 1.00 0.00 C ATOM 569 NH1 ARG A 37 0.745 9.340 -31.214 1.00 0.00 N ATOM 570 NH2 ARG A 37 0.121 8.608 -33.319 1.00 0.00 N ATOM 0 H ARG A 37 -1.362 14.043 -27.477 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.379 11.364 -28.275 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.469 13.054 -29.565 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.980 13.952 -29.785 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.511 12.739 -31.838 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.042 12.088 -31.140 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.469 10.261 -30.058 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.831 10.862 -30.983 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.926 9.952 -32.943 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.549 9.878 -30.370 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.619 8.820 -31.296 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.552 8.586 -34.085 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.997 8.091 -33.394 1.00 0.00 H new ATOM 584 N ALA A 38 1.596 12.803 -28.641 1.00 0.00 N ATOM 585 CA ALA A 38 3.021 12.524 -28.794 1.00 0.00 C ATOM 586 C ALA A 38 3.537 11.622 -27.667 1.00 0.00 C ATOM 587 O ALA A 38 4.330 10.716 -27.911 1.00 0.00 O ATOM 588 CB ALA A 38 3.811 13.834 -28.871 1.00 0.00 C ATOM 0 H ALA A 38 1.382 13.794 -28.530 1.00 0.00 H new ATOM 0 HA ALA A 38 3.167 11.982 -29.728 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.872 13.613 -28.985 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.468 14.416 -29.726 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.656 14.407 -27.957 1.00 0.00 H new ATOM 594 N LEU A 39 3.056 11.838 -26.439 1.00 0.00 N ATOM 595 CA LEU A 39 3.341 10.992 -25.283 1.00 0.00 C ATOM 596 C LEU A 39 2.683 9.606 -25.405 1.00 0.00 C ATOM 597 O LEU A 39 2.868 8.767 -24.526 1.00 0.00 O ATOM 598 CB LEU A 39 2.878 11.695 -23.993 1.00 0.00 C ATOM 599 CG LEU A 39 3.629 13.000 -23.665 1.00 0.00 C ATOM 600 CD1 LEU A 39 2.809 13.870 -22.698 1.00 0.00 C ATOM 601 CD2 LEU A 39 4.993 12.695 -23.035 1.00 0.00 C ATOM 0 H LEU A 39 2.444 12.624 -26.219 1.00 0.00 H new ATOM 0 HA LEU A 39 4.419 10.834 -25.244 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.814 11.916 -24.078 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.995 11.005 -23.157 1.00 0.00 H new ATOM 0 HG LEU A 39 3.777 13.542 -24.599 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.357 14.786 -22.479 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.852 14.120 -23.156 1.00 0.00 H new ATOM 0 HD13 LEU A 39 2.636 13.321 -21.772 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.507 13.629 -22.811 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.850 12.130 -22.114 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.593 12.109 -23.731 1.00 0.00 H new ATOM 613 N GLY A 40 1.915 9.343 -26.470 1.00 0.00 N ATOM 614 CA GLY A 40 1.295 8.051 -26.714 1.00 0.00 C ATOM 615 C GLY A 40 0.103 7.806 -25.792 1.00 0.00 C ATOM 616 O GLY A 40 -0.249 6.660 -25.526 1.00 0.00 O ATOM 0 H GLY A 40 1.709 10.035 -27.190 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.968 7.996 -27.752 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.033 7.262 -26.570 1.00 0.00 H new ATOM 620 N PHE A 41 -0.534 8.877 -25.309 1.00 0.00 N ATOM 621 CA PHE A 41 -1.748 8.767 -24.515 1.00 0.00 C ATOM 622 C PHE A 41 -2.938 8.566 -25.451 1.00 0.00 C ATOM 623 O PHE A 41 -2.852 8.839 -26.647 1.00 0.00 O ATOM 624 CB PHE A 41 -1.983 10.064 -23.726 1.00 0.00 C ATOM 625 CG PHE A 41 -1.082 10.367 -22.537 1.00 0.00 C ATOM 626 CD1 PHE A 41 0.172 9.744 -22.362 1.00 0.00 C ATOM 627 CD2 PHE A 41 -1.503 11.337 -21.606 1.00 0.00 C ATOM 628 CE1 PHE A 41 1.001 10.110 -21.287 1.00 0.00 C ATOM 629 CE2 PHE A 41 -0.673 11.704 -20.533 1.00 0.00 C ATOM 630 CZ PHE A 41 0.584 11.096 -20.377 1.00 0.00 C ATOM 0 H PHE A 41 -0.220 9.836 -25.459 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.644 7.927 -23.828 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.900 10.896 -24.425 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.012 10.051 -23.367 1.00 0.00 H new ATOM 0 HD1 PHE A 41 0.496 8.983 -23.056 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.471 11.802 -21.718 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.961 9.632 -21.160 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.001 12.454 -19.828 1.00 0.00 H new ATOM 0 HZ PHE A 41 1.228 11.386 -19.560 1.00 0.00 H new ATOM 640 N GLU A 42 -4.070 8.152 -24.877 1.00 0.00 N ATOM 641 CA GLU A 42 -5.363 8.114 -25.532 1.00 0.00 C ATOM 642 C GLU A 42 -6.208 9.257 -24.942 1.00 0.00 C ATOM 643 O GLU A 42 -6.596 9.171 -23.779 1.00 0.00 O ATOM 644 CB GLU A 42 -6.004 6.729 -25.342 1.00 0.00 C ATOM 645 CG GLU A 42 -5.927 6.134 -23.926 1.00 0.00 C ATOM 646 CD GLU A 42 -6.736 4.843 -23.833 1.00 0.00 C ATOM 647 OE1 GLU A 42 -7.982 4.954 -23.837 1.00 0.00 O ATOM 648 OE2 GLU A 42 -6.097 3.771 -23.767 1.00 0.00 O ATOM 0 H GLU A 42 -4.104 7.825 -23.911 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.280 8.262 -26.609 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.053 6.795 -25.629 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.527 6.033 -26.032 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.887 5.936 -23.667 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.304 6.857 -23.202 1.00 0.00 H new ATOM 655 N PRO A 43 -6.451 10.352 -25.682 1.00 0.00 N ATOM 656 CA PRO A 43 -7.292 11.459 -25.243 1.00 0.00 C ATOM 657 C PRO A 43 -8.744 11.080 -24.901 1.00 0.00 C ATOM 658 O PRO A 43 -9.676 11.428 -25.624 1.00 0.00 O ATOM 659 CB PRO A 43 -7.207 12.502 -26.364 1.00 0.00 C ATOM 660 CG PRO A 43 -5.804 12.282 -26.921 1.00 0.00 C ATOM 661 CD PRO A 43 -5.644 10.766 -26.819 1.00 0.00 C ATOM 0 HA PRO A 43 -6.926 11.842 -24.290 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.973 12.344 -27.123 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.338 13.516 -25.985 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.716 12.631 -27.950 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.049 12.810 -26.339 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.978 10.276 -27.734 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.599 10.493 -26.675 1.00 0.00 H new ATOM 669 N LYS A 44 -8.955 10.415 -23.763 1.00 0.00 N ATOM 670 CA LYS A 44 -10.285 10.125 -23.251 1.00 0.00 C ATOM 671 C LYS A 44 -10.954 11.439 -22.824 1.00 0.00 C ATOM 672 O LYS A 44 -10.716 11.932 -21.723 1.00 0.00 O ATOM 673 CB LYS A 44 -10.219 9.109 -22.100 1.00 0.00 C ATOM 674 CG LYS A 44 -9.459 7.830 -22.474 1.00 0.00 C ATOM 675 CD LYS A 44 -9.619 6.738 -21.406 1.00 0.00 C ATOM 676 CE LYS A 44 -10.968 6.009 -21.466 1.00 0.00 C ATOM 677 NZ LYS A 44 -11.135 5.271 -22.732 1.00 0.00 N ATOM 0 H LYS A 44 -8.201 10.063 -23.172 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.890 9.668 -24.034 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.737 9.573 -21.240 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -11.232 8.847 -21.795 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.823 7.458 -23.432 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.401 8.060 -22.603 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.817 6.009 -21.521 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -9.502 7.187 -20.420 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.044 5.316 -20.628 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.777 6.731 -21.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -11.603 4.361 -22.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -11.717 5.832 -23.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.202 5.099 -23.159 1.00 0.00 H new ATOM 691 N LYS A 45 -11.767 12.001 -23.722 1.00 0.00 N ATOM 692 CA LYS A 45 -12.405 13.313 -23.647 1.00 0.00 C ATOM 693 C LYS A 45 -12.733 13.769 -22.219 1.00 0.00 C ATOM 694 O LYS A 45 -12.261 14.819 -21.785 1.00 0.00 O ATOM 695 CB LYS A 45 -13.658 13.277 -24.537 1.00 0.00 C ATOM 696 CG LYS A 45 -14.381 14.626 -24.633 1.00 0.00 C ATOM 697 CD LYS A 45 -15.558 14.501 -25.612 1.00 0.00 C ATOM 698 CE LYS A 45 -16.361 15.801 -25.733 1.00 0.00 C ATOM 699 NZ LYS A 45 -17.075 16.126 -24.485 1.00 0.00 N ATOM 0 H LYS A 45 -12.013 11.513 -24.583 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.697 14.060 -24.006 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -13.373 12.955 -25.539 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -14.350 12.530 -24.147 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.741 14.930 -23.650 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.691 15.398 -24.972 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.181 14.218 -26.595 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -16.218 13.699 -25.281 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.689 16.620 -25.990 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -17.079 15.710 -26.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -17.685 16.954 -24.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -17.659 15.315 -24.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.386 16.339 -23.736 1.00 0.00 H new ATOM 713 N GLU A 46 -13.565 13.010 -21.500 1.00 0.00 N ATOM 714 CA GLU A 46 -14.004 13.389 -20.161 1.00 0.00 C ATOM 715 C GLU A 46 -12.792 13.571 -19.243 1.00 0.00 C ATOM 716 O GLU A 46 -12.623 14.623 -18.630 1.00 0.00 O ATOM 717 CB GLU A 46 -15.009 12.350 -19.634 1.00 0.00 C ATOM 718 CG GLU A 46 -15.730 12.790 -18.348 1.00 0.00 C ATOM 719 CD GLU A 46 -14.837 12.799 -17.106 1.00 0.00 C ATOM 720 OE1 GLU A 46 -14.095 11.808 -16.929 1.00 0.00 O ATOM 721 OE2 GLU A 46 -14.921 13.793 -16.353 1.00 0.00 O ATOM 0 H GLU A 46 -13.948 12.124 -21.829 1.00 0.00 H new ATOM 0 HA GLU A 46 -14.520 14.349 -20.190 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -15.751 12.150 -20.407 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -14.485 11.413 -19.445 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -16.138 13.790 -18.497 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -16.574 12.124 -18.171 1.00 0.00 H new ATOM 728 N GLU A 47 -11.947 12.544 -19.154 1.00 0.00 N ATOM 729 CA GLU A 47 -10.773 12.539 -18.301 1.00 0.00 C ATOM 730 C GLU A 47 -9.823 13.674 -18.692 1.00 0.00 C ATOM 731 O GLU A 47 -9.283 14.353 -17.823 1.00 0.00 O ATOM 732 CB GLU A 47 -10.072 11.174 -18.360 1.00 0.00 C ATOM 733 CG GLU A 47 -10.957 10.022 -17.847 1.00 0.00 C ATOM 734 CD GLU A 47 -11.713 9.271 -18.946 1.00 0.00 C ATOM 735 OE1 GLU A 47 -12.368 9.945 -19.770 1.00 0.00 O ATOM 736 OE2 GLU A 47 -11.623 8.026 -18.941 1.00 0.00 O ATOM 0 H GLU A 47 -12.067 11.681 -19.684 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.086 12.707 -17.271 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.776 10.968 -19.389 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.158 11.215 -17.767 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.332 9.314 -17.303 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -11.678 10.423 -17.135 1.00 0.00 H new ATOM 743 N ILE A 48 -9.633 13.897 -19.995 1.00 0.00 N ATOM 744 CA ILE A 48 -8.842 15.010 -20.506 1.00 0.00 C ATOM 745 C ILE A 48 -9.393 16.332 -19.968 1.00 0.00 C ATOM 746 O ILE A 48 -8.655 17.104 -19.358 1.00 0.00 O ATOM 747 CB ILE A 48 -8.817 14.963 -22.047 1.00 0.00 C ATOM 748 CG1 ILE A 48 -7.981 13.773 -22.545 1.00 0.00 C ATOM 749 CG2 ILE A 48 -8.327 16.275 -22.676 1.00 0.00 C ATOM 750 CD1 ILE A 48 -6.470 14.027 -22.493 1.00 0.00 C ATOM 0 H ILE A 48 -10.027 13.305 -20.726 1.00 0.00 H new ATOM 0 HA ILE A 48 -7.811 14.928 -20.160 1.00 0.00 H new ATOM 0 HB ILE A 48 -9.849 14.828 -22.371 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -8.216 12.896 -21.942 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -8.268 13.541 -23.571 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -8.331 16.182 -23.762 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -8.988 17.090 -22.379 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -7.314 16.486 -22.334 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -5.940 13.147 -22.858 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -6.223 14.885 -23.119 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -6.170 14.230 -21.465 1.00 0.00 H new ATOM 762 N LYS A 49 -10.683 16.600 -20.189 1.00 0.00 N ATOM 763 CA LYS A 49 -11.304 17.834 -19.724 1.00 0.00 C ATOM 764 C LYS A 49 -11.160 17.978 -18.208 1.00 0.00 C ATOM 765 O LYS A 49 -10.796 19.049 -17.723 1.00 0.00 O ATOM 766 CB LYS A 49 -12.773 17.894 -20.159 1.00 0.00 C ATOM 767 CG LYS A 49 -12.888 18.139 -21.669 1.00 0.00 C ATOM 768 CD LYS A 49 -14.364 18.256 -22.070 1.00 0.00 C ATOM 769 CE LYS A 49 -14.528 18.521 -23.572 1.00 0.00 C ATOM 770 NZ LYS A 49 -13.934 19.808 -23.977 1.00 0.00 N ATOM 0 H LYS A 49 -11.315 15.975 -20.689 1.00 0.00 H new ATOM 0 HA LYS A 49 -10.787 18.677 -20.183 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.272 16.960 -19.899 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -13.284 18.690 -19.618 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -12.356 19.051 -21.939 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -12.418 17.321 -22.215 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -14.887 17.337 -21.804 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -14.831 19.063 -21.506 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -14.060 17.713 -24.135 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -15.588 18.515 -23.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.198 20.018 -24.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.286 20.564 -23.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -12.898 19.751 -23.901 1.00 0.00 H new ATOM 784 N LYS A 50 -11.436 16.906 -17.460 1.00 0.00 N ATOM 785 CA LYS A 50 -11.291 16.896 -16.014 1.00 0.00 C ATOM 786 C LYS A 50 -9.866 17.306 -15.630 1.00 0.00 C ATOM 787 O LYS A 50 -9.679 18.282 -14.905 1.00 0.00 O ATOM 788 CB LYS A 50 -11.668 15.511 -15.464 1.00 0.00 C ATOM 789 CG LYS A 50 -11.597 15.402 -13.933 1.00 0.00 C ATOM 790 CD LYS A 50 -12.726 16.178 -13.239 1.00 0.00 C ATOM 791 CE LYS A 50 -12.566 16.182 -11.714 1.00 0.00 C ATOM 792 NZ LYS A 50 -12.510 14.821 -11.151 1.00 0.00 N ATOM 0 H LYS A 50 -11.767 16.022 -17.847 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.969 17.622 -15.566 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.680 15.267 -15.788 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.004 14.765 -15.902 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.649 14.353 -13.643 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -10.634 15.780 -13.589 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.739 17.205 -13.605 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.686 15.734 -13.502 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.656 16.720 -11.448 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.399 16.724 -11.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.521 14.874 -10.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.333 14.276 -11.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.636 14.351 -11.464 1.00 0.00 H new ATOM 806 N MET A 51 -8.864 16.572 -16.124 1.00 0.00 N ATOM 807 CA MET A 51 -7.467 16.824 -15.821 1.00 0.00 C ATOM 808 C MET A 51 -7.109 18.273 -16.146 1.00 0.00 C ATOM 809 O MET A 51 -6.600 18.995 -15.291 1.00 0.00 O ATOM 810 CB MET A 51 -6.587 15.837 -16.599 1.00 0.00 C ATOM 811 CG MET A 51 -5.167 15.836 -16.028 1.00 0.00 C ATOM 812 SD MET A 51 -3.941 14.879 -16.954 1.00 0.00 S ATOM 813 CE MET A 51 -3.747 15.920 -18.417 1.00 0.00 C ATOM 0 H MET A 51 -9.010 15.781 -16.751 1.00 0.00 H new ATOM 0 HA MET A 51 -7.290 16.673 -14.756 1.00 0.00 H new ATOM 0 HB2 MET A 51 -7.012 14.835 -16.540 1.00 0.00 H new ATOM 0 HB3 MET A 51 -6.563 16.112 -17.653 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.821 16.868 -15.965 1.00 0.00 H new ATOM 0 HG3 MET A 51 -5.206 15.450 -15.009 1.00 0.00 H new ATOM 0 HE1 MET A 51 -2.889 15.578 -18.996 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.646 15.858 -19.030 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.588 16.954 -18.110 1.00 0.00 H new ATOM 823 N ILE A 52 -7.392 18.703 -17.380 1.00 0.00 N ATOM 824 CA ILE A 52 -7.140 20.072 -17.802 1.00 0.00 C ATOM 825 C ILE A 52 -7.760 21.035 -16.792 1.00 0.00 C ATOM 826 O ILE A 52 -7.064 21.915 -16.305 1.00 0.00 O ATOM 827 CB ILE A 52 -7.629 20.299 -19.248 1.00 0.00 C ATOM 828 CG1 ILE A 52 -6.663 19.581 -20.211 1.00 0.00 C ATOM 829 CG2 ILE A 52 -7.709 21.796 -19.593 1.00 0.00 C ATOM 830 CD1 ILE A 52 -7.136 19.591 -21.666 1.00 0.00 C ATOM 0 H ILE A 52 -7.799 18.112 -18.105 1.00 0.00 H new ATOM 0 HA ILE A 52 -6.068 20.268 -17.819 1.00 0.00 H new ATOM 0 HB ILE A 52 -8.635 19.892 -19.347 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -5.684 20.056 -20.152 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -6.537 18.549 -19.885 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -8.057 21.915 -20.619 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -8.405 22.289 -18.914 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -6.722 22.246 -19.490 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -6.409 19.069 -22.288 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -8.102 19.090 -21.738 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -7.235 20.621 -22.009 1.00 0.00 H new ATOM 842 N SER A 53 -9.032 20.858 -16.432 1.00 0.00 N ATOM 843 CA SER A 53 -9.682 21.728 -15.459 1.00 0.00 C ATOM 844 C SER A 53 -8.954 21.722 -14.110 1.00 0.00 C ATOM 845 O SER A 53 -8.755 22.777 -13.512 1.00 0.00 O ATOM 846 CB SER A 53 -11.153 21.335 -15.298 1.00 0.00 C ATOM 847 OG SER A 53 -11.804 21.346 -16.554 1.00 0.00 O ATOM 0 H SER A 53 -9.630 20.119 -16.801 1.00 0.00 H new ATOM 0 HA SER A 53 -9.634 22.749 -15.838 1.00 0.00 H new ATOM 0 HB2 SER A 53 -11.225 20.343 -14.852 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.649 22.027 -14.617 1.00 0.00 H new ATOM 0 HG SER A 53 -11.547 20.549 -17.063 1.00 0.00 H new ATOM 853 N GLU A 54 -8.555 20.546 -13.620 1.00 0.00 N ATOM 854 CA GLU A 54 -7.820 20.429 -12.365 1.00 0.00 C ATOM 855 C GLU A 54 -6.500 21.209 -12.415 1.00 0.00 C ATOM 856 O GLU A 54 -6.128 21.838 -11.426 1.00 0.00 O ATOM 857 CB GLU A 54 -7.591 18.953 -12.013 1.00 0.00 C ATOM 858 CG GLU A 54 -8.910 18.265 -11.630 1.00 0.00 C ATOM 859 CD GLU A 54 -8.727 16.768 -11.396 1.00 0.00 C ATOM 860 OE1 GLU A 54 -8.240 16.099 -12.333 1.00 0.00 O ATOM 861 OE2 GLU A 54 -9.099 16.315 -10.291 1.00 0.00 O ATOM 0 H GLU A 54 -8.733 19.654 -14.082 1.00 0.00 H new ATOM 0 HA GLU A 54 -8.423 20.874 -11.574 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.142 18.439 -12.863 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.885 18.878 -11.186 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.311 18.727 -10.728 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.643 18.421 -12.421 1.00 0.00 H new ATOM 868 N ILE A 55 -5.789 21.172 -13.545 1.00 0.00 N ATOM 869 CA ILE A 55 -4.513 21.869 -13.697 1.00 0.00 C ATOM 870 C ILE A 55 -4.713 23.364 -14.006 1.00 0.00 C ATOM 871 O ILE A 55 -3.912 24.202 -13.591 1.00 0.00 O ATOM 872 CB ILE A 55 -3.676 21.160 -14.783 1.00 0.00 C ATOM 873 CG1 ILE A 55 -3.403 19.678 -14.462 1.00 0.00 C ATOM 874 CG2 ILE A 55 -2.346 21.881 -15.039 1.00 0.00 C ATOM 875 CD1 ILE A 55 -2.727 19.425 -13.109 1.00 0.00 C ATOM 0 H ILE A 55 -6.082 20.659 -14.377 1.00 0.00 H new ATOM 0 HA ILE A 55 -3.970 21.828 -12.753 1.00 0.00 H new ATOM 0 HB ILE A 55 -4.284 21.200 -15.687 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -4.348 19.136 -14.487 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -2.775 19.260 -15.249 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -1.787 21.350 -15.810 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -2.543 22.901 -15.370 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.762 21.905 -14.119 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -2.576 18.354 -12.972 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -1.763 19.934 -13.083 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -3.361 19.807 -12.309 1.00 0.00 H new ATOM 887 N ASP A 56 -5.761 23.709 -14.755 1.00 0.00 N ATOM 888 CA ASP A 56 -5.966 25.037 -15.310 1.00 0.00 C ATOM 889 C ASP A 56 -6.668 25.947 -14.302 1.00 0.00 C ATOM 890 O ASP A 56 -7.891 26.076 -14.321 1.00 0.00 O ATOM 891 CB ASP A 56 -6.760 24.926 -16.621 1.00 0.00 C ATOM 892 CG ASP A 56 -6.966 26.282 -17.284 1.00 0.00 C ATOM 893 OD1 ASP A 56 -6.437 27.275 -16.742 1.00 0.00 O ATOM 894 OD2 ASP A 56 -7.657 26.311 -18.326 1.00 0.00 O ATOM 0 H ASP A 56 -6.505 23.054 -14.995 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.999 25.489 -15.528 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -6.233 24.264 -17.308 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -7.730 24.471 -16.419 1.00 0.00 H new ATOM 899 N LYS A 57 -5.886 26.607 -13.448 1.00 0.00 N ATOM 900 CA LYS A 57 -6.375 27.596 -12.497 1.00 0.00 C ATOM 901 C LYS A 57 -6.335 29.000 -13.111 1.00 0.00 C ATOM 902 O LYS A 57 -7.306 29.745 -13.013 1.00 0.00 O ATOM 903 CB LYS A 57 -5.556 27.522 -11.201 1.00 0.00 C ATOM 904 CG LYS A 57 -5.360 26.108 -10.625 1.00 0.00 C ATOM 905 CD LYS A 57 -6.628 25.388 -10.134 1.00 0.00 C ATOM 906 CE LYS A 57 -7.455 24.753 -11.262 1.00 0.00 C ATOM 907 NZ LYS A 57 -8.308 23.658 -10.776 1.00 0.00 N ATOM 0 H LYS A 57 -4.877 26.464 -13.400 1.00 0.00 H new ATOM 0 HA LYS A 57 -7.415 27.377 -12.254 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.575 27.960 -11.385 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -6.044 28.139 -10.447 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.890 25.490 -11.390 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.659 26.172 -9.792 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -6.342 24.612 -9.424 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -7.253 26.099 -9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.077 25.517 -11.728 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.784 24.374 -12.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -8.885 23.293 -11.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.711 22.894 -10.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.932 24.012 -10.023 1.00 0.00 H new ATOM 951 N GLY A 61 -7.996 28.039 -20.496 1.00 0.00 N ATOM 952 CA GLY A 61 -8.020 27.387 -21.802 1.00 0.00 C ATOM 953 C GLY A 61 -6.616 26.979 -22.253 1.00 0.00 C ATOM 954 O GLY A 61 -6.468 26.090 -23.096 1.00 0.00 O ATOM 0 HA2 GLY A 61 -8.659 26.505 -21.758 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -8.458 28.061 -22.538 1.00 0.00 H new ATOM 958 N THR A 62 -5.583 27.614 -21.692 1.00 0.00 N ATOM 959 CA THR A 62 -4.207 27.187 -21.861 1.00 0.00 C ATOM 960 C THR A 62 -3.703 26.577 -20.550 1.00 0.00 C ATOM 961 O THR A 62 -4.442 26.522 -19.568 1.00 0.00 O ATOM 962 CB THR A 62 -3.342 28.368 -22.331 1.00 0.00 C ATOM 963 OG1 THR A 62 -3.063 29.246 -21.260 1.00 0.00 O ATOM 964 CG2 THR A 62 -3.985 29.182 -23.459 1.00 0.00 C ATOM 0 H THR A 62 -5.687 28.442 -21.106 1.00 0.00 H new ATOM 0 HA THR A 62 -4.141 26.419 -22.632 1.00 0.00 H new ATOM 0 HB THR A 62 -2.426 27.919 -22.714 1.00 0.00 H new ATOM 0 HG1 THR A 62 -2.801 30.121 -21.614 1.00 0.00 H new ATOM 0 HG21 THR A 62 -3.321 29.999 -23.742 1.00 0.00 H new ATOM 0 HG22 THR A 62 -4.155 28.537 -24.321 1.00 0.00 H new ATOM 0 HG23 THR A 62 -4.937 29.589 -23.117 1.00 0.00 H new ATOM 972 N ILE A 63 -2.446 26.133 -20.533 1.00 0.00 N ATOM 973 CA ILE A 63 -1.705 25.713 -19.357 1.00 0.00 C ATOM 974 C ILE A 63 -0.455 26.596 -19.299 1.00 0.00 C ATOM 975 O ILE A 63 0.342 26.592 -20.239 1.00 0.00 O ATOM 976 CB ILE A 63 -1.335 24.220 -19.468 1.00 0.00 C ATOM 977 CG1 ILE A 63 -2.536 23.304 -19.764 1.00 0.00 C ATOM 978 CG2 ILE A 63 -0.598 23.743 -18.211 1.00 0.00 C ATOM 979 CD1 ILE A 63 -3.581 23.250 -18.647 1.00 0.00 C ATOM 0 H ILE A 63 -1.894 26.055 -21.387 1.00 0.00 H new ATOM 0 HA ILE A 63 -2.294 25.823 -18.446 1.00 0.00 H new ATOM 0 HB ILE A 63 -0.671 24.144 -20.329 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -3.019 23.643 -20.680 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -2.170 22.295 -19.951 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.348 22.687 -18.314 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.317 24.322 -18.084 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.238 23.881 -17.340 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -4.391 22.582 -18.939 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -3.117 22.880 -17.733 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -3.979 24.250 -18.473 1.00 0.00 H new ATOM 991 N ASP A 64 -0.290 27.364 -18.220 1.00 0.00 N ATOM 992 CA ASP A 64 0.892 28.180 -17.971 1.00 0.00 C ATOM 993 C ASP A 64 2.065 27.294 -17.535 1.00 0.00 C ATOM 994 O ASP A 64 1.856 26.185 -17.044 1.00 0.00 O ATOM 995 CB ASP A 64 0.555 29.227 -16.901 1.00 0.00 C ATOM 996 CG ASP A 64 1.765 30.077 -16.528 1.00 0.00 C ATOM 997 OD1 ASP A 64 2.029 31.045 -17.270 1.00 0.00 O ATOM 998 OD2 ASP A 64 2.438 29.703 -15.542 1.00 0.00 O ATOM 0 H ASP A 64 -0.991 27.435 -17.482 1.00 0.00 H new ATOM 0 HA ASP A 64 1.191 28.693 -18.885 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -0.243 29.874 -17.266 1.00 0.00 H new ATOM 0 HB3 ASP A 64 0.177 28.725 -16.010 1.00 0.00 H new ATOM 1003 N PHE A 65 3.300 27.786 -17.683 1.00 0.00 N ATOM 1004 CA PHE A 65 4.492 27.056 -17.267 1.00 0.00 C ATOM 1005 C PHE A 65 4.375 26.556 -15.826 1.00 0.00 C ATOM 1006 O PHE A 65 4.644 25.388 -15.564 1.00 0.00 O ATOM 1007 CB PHE A 65 5.759 27.902 -17.450 1.00 0.00 C ATOM 1008 CG PHE A 65 6.991 27.214 -16.894 1.00 0.00 C ATOM 1009 CD1 PHE A 65 7.409 25.992 -17.454 1.00 0.00 C ATOM 1010 CD2 PHE A 65 7.535 27.635 -15.665 1.00 0.00 C ATOM 1011 CE1 PHE A 65 8.343 25.188 -16.780 1.00 0.00 C ATOM 1012 CE2 PHE A 65 8.498 26.847 -15.010 1.00 0.00 C ATOM 1013 CZ PHE A 65 8.897 25.618 -15.564 1.00 0.00 C ATOM 0 H PHE A 65 3.496 28.699 -18.094 1.00 0.00 H new ATOM 0 HA PHE A 65 4.574 26.183 -17.914 1.00 0.00 H new ATOM 0 HB2 PHE A 65 5.907 28.108 -18.510 1.00 0.00 H new ATOM 0 HB3 PHE A 65 5.627 28.864 -16.954 1.00 0.00 H new ATOM 0 HD1 PHE A 65 7.010 25.672 -18.405 1.00 0.00 H new ATOM 0 HD2 PHE A 65 7.211 28.566 -15.224 1.00 0.00 H new ATOM 0 HE1 PHE A 65 8.636 24.236 -17.198 1.00 0.00 H new ATOM 0 HE2 PHE A 65 8.931 27.186 -14.081 1.00 0.00 H new ATOM 0 HZ PHE A 65 9.628 25.006 -15.055 1.00 0.00 H new ATOM 1023 N GLU A 66 3.958 27.413 -14.891 1.00 0.00 N ATOM 1024 CA GLU A 66 3.833 27.022 -13.492 1.00 0.00 C ATOM 1025 C GLU A 66 2.873 25.835 -13.349 1.00 0.00 C ATOM 1026 O GLU A 66 3.161 24.864 -12.648 1.00 0.00 O ATOM 1027 CB GLU A 66 3.369 28.219 -12.651 1.00 0.00 C ATOM 1028 CG GLU A 66 4.390 29.366 -12.688 1.00 0.00 C ATOM 1029 CD GLU A 66 3.951 30.526 -11.801 1.00 0.00 C ATOM 1030 OE1 GLU A 66 3.179 31.367 -12.308 1.00 0.00 O ATOM 1031 OE2 GLU A 66 4.389 30.543 -10.630 1.00 0.00 O ATOM 0 H GLU A 66 3.702 28.382 -15.081 1.00 0.00 H new ATOM 0 HA GLU A 66 4.809 26.705 -13.124 1.00 0.00 H new ATOM 0 HB2 GLU A 66 2.408 28.575 -13.022 1.00 0.00 H new ATOM 0 HB3 GLU A 66 3.215 27.902 -11.620 1.00 0.00 H new ATOM 0 HG2 GLU A 66 5.363 29.001 -12.358 1.00 0.00 H new ATOM 0 HG3 GLU A 66 4.511 29.715 -13.713 1.00 0.00 H new ATOM 1038 N GLU A 67 1.730 25.907 -14.032 1.00 0.00 N ATOM 1039 CA GLU A 67 0.727 24.854 -14.010 1.00 0.00 C ATOM 1040 C GLU A 67 1.309 23.562 -14.598 1.00 0.00 C ATOM 1041 O GLU A 67 1.166 22.491 -14.011 1.00 0.00 O ATOM 1042 CB GLU A 67 -0.521 25.316 -14.772 1.00 0.00 C ATOM 1043 CG GLU A 67 -1.179 26.553 -14.141 1.00 0.00 C ATOM 1044 CD GLU A 67 -2.371 27.039 -14.963 1.00 0.00 C ATOM 1045 OE1 GLU A 67 -2.209 27.136 -16.198 1.00 0.00 O ATOM 1046 OE2 GLU A 67 -3.420 27.332 -14.353 1.00 0.00 O ATOM 0 H GLU A 67 1.477 26.703 -14.617 1.00 0.00 H new ATOM 0 HA GLU A 67 0.434 24.644 -12.981 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -0.249 25.541 -15.803 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -1.244 24.501 -14.803 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -1.507 26.315 -13.129 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -0.444 27.353 -14.057 1.00 0.00 H new ATOM 1053 N PHE A 68 1.988 23.667 -15.745 1.00 0.00 N ATOM 1054 CA PHE A 68 2.630 22.530 -16.393 1.00 0.00 C ATOM 1055 C PHE A 68 3.652 21.879 -15.455 1.00 0.00 C ATOM 1056 O PHE A 68 3.651 20.664 -15.265 1.00 0.00 O ATOM 1057 CB PHE A 68 3.285 22.999 -17.695 1.00 0.00 C ATOM 1058 CG PHE A 68 3.911 21.888 -18.512 1.00 0.00 C ATOM 1059 CD1 PHE A 68 3.113 21.116 -19.378 1.00 0.00 C ATOM 1060 CD2 PHE A 68 5.306 21.710 -18.502 1.00 0.00 C ATOM 1061 CE1 PHE A 68 3.715 20.207 -20.266 1.00 0.00 C ATOM 1062 CE2 PHE A 68 5.907 20.805 -19.392 1.00 0.00 C ATOM 1063 CZ PHE A 68 5.113 20.063 -20.280 1.00 0.00 C ATOM 0 H PHE A 68 2.105 24.547 -16.247 1.00 0.00 H new ATOM 0 HA PHE A 68 1.882 21.773 -16.629 1.00 0.00 H new ATOM 0 HB2 PHE A 68 2.535 23.504 -18.304 1.00 0.00 H new ATOM 0 HB3 PHE A 68 4.052 23.736 -17.457 1.00 0.00 H new ATOM 0 HD1 PHE A 68 2.038 21.222 -19.360 1.00 0.00 H new ATOM 0 HD2 PHE A 68 5.916 22.270 -17.809 1.00 0.00 H new ATOM 0 HE1 PHE A 68 3.104 19.620 -20.936 1.00 0.00 H new ATOM 0 HE2 PHE A 68 6.980 20.680 -19.393 1.00 0.00 H new ATOM 0 HZ PHE A 68 5.577 19.380 -20.976 1.00 0.00 H new ATOM 1073 N LEU A 69 4.518 22.695 -14.851 1.00 0.00 N ATOM 1074 CA LEU A 69 5.492 22.252 -13.870 1.00 0.00 C ATOM 1075 C LEU A 69 4.782 21.525 -12.730 1.00 0.00 C ATOM 1076 O LEU A 69 5.186 20.425 -12.366 1.00 0.00 O ATOM 1077 CB LEU A 69 6.317 23.453 -13.378 1.00 0.00 C ATOM 1078 CG LEU A 69 7.339 23.110 -12.280 1.00 0.00 C ATOM 1079 CD1 LEU A 69 8.375 22.082 -12.750 1.00 0.00 C ATOM 1080 CD2 LEU A 69 8.062 24.389 -11.844 1.00 0.00 C ATOM 0 H LEU A 69 4.557 23.697 -15.038 1.00 0.00 H new ATOM 0 HA LEU A 69 6.187 21.545 -14.323 1.00 0.00 H new ATOM 0 HB2 LEU A 69 6.845 23.889 -14.226 1.00 0.00 H new ATOM 0 HB3 LEU A 69 5.637 24.216 -13.000 1.00 0.00 H new ATOM 0 HG LEU A 69 6.791 22.671 -11.446 1.00 0.00 H new ATOM 0 HD11 LEU A 69 9.074 21.873 -11.940 1.00 0.00 H new ATOM 0 HD12 LEU A 69 7.869 21.161 -13.039 1.00 0.00 H new ATOM 0 HD13 LEU A 69 8.920 22.480 -13.606 1.00 0.00 H new ATOM 0 HD21 LEU A 69 8.787 24.150 -11.066 1.00 0.00 H new ATOM 0 HD22 LEU A 69 8.578 24.825 -12.699 1.00 0.00 H new ATOM 0 HD23 LEU A 69 7.336 25.103 -11.456 1.00 0.00 H new ATOM 1092 N THR A 70 3.722 22.117 -12.174 1.00 0.00 N ATOM 1093 CA THR A 70 2.949 21.487 -11.108 1.00 0.00 C ATOM 1094 C THR A 70 2.442 20.110 -11.554 1.00 0.00 C ATOM 1095 O THR A 70 2.629 19.121 -10.845 1.00 0.00 O ATOM 1096 CB THR A 70 1.806 22.410 -10.657 1.00 0.00 C ATOM 1097 OG1 THR A 70 2.328 23.671 -10.292 1.00 0.00 O ATOM 1098 CG2 THR A 70 1.079 21.840 -9.435 1.00 0.00 C ATOM 0 H THR A 70 3.380 23.038 -12.449 1.00 0.00 H new ATOM 0 HA THR A 70 3.595 21.328 -10.245 1.00 0.00 H new ATOM 0 HB THR A 70 1.108 22.497 -11.490 1.00 0.00 H new ATOM 0 HG1 THR A 70 2.568 24.172 -11.099 1.00 0.00 H new ATOM 0 HG21 THR A 70 0.276 22.516 -9.141 1.00 0.00 H new ATOM 0 HG22 THR A 70 0.659 20.865 -9.683 1.00 0.00 H new ATOM 0 HG23 THR A 70 1.783 21.732 -8.610 1.00 0.00 H new ATOM 1106 N MET A 71 1.822 20.035 -12.736 1.00 0.00 N ATOM 1107 CA MET A 71 1.332 18.785 -13.296 1.00 0.00 C ATOM 1108 C MET A 71 2.456 17.748 -13.357 1.00 0.00 C ATOM 1109 O MET A 71 2.307 16.634 -12.854 1.00 0.00 O ATOM 1110 CB MET A 71 0.735 19.046 -14.686 1.00 0.00 C ATOM 1111 CG MET A 71 0.083 17.782 -15.255 1.00 0.00 C ATOM 1112 SD MET A 71 -0.547 17.905 -16.947 1.00 0.00 S ATOM 1113 CE MET A 71 0.996 18.126 -17.866 1.00 0.00 C ATOM 0 H MET A 71 1.648 20.847 -13.329 1.00 0.00 H new ATOM 0 HA MET A 71 0.549 18.382 -12.653 1.00 0.00 H new ATOM 0 HB2 MET A 71 -0.005 19.843 -14.623 1.00 0.00 H new ATOM 0 HB3 MET A 71 1.518 19.391 -15.362 1.00 0.00 H new ATOM 0 HG2 MET A 71 0.813 16.973 -15.218 1.00 0.00 H new ATOM 0 HG3 MET A 71 -0.742 17.497 -14.602 1.00 0.00 H new ATOM 0 HE1 MET A 71 0.805 18.005 -18.932 1.00 0.00 H new ATOM 0 HE2 MET A 71 1.391 19.125 -17.679 1.00 0.00 H new ATOM 0 HE3 MET A 71 1.723 17.382 -17.541 1.00 0.00 H new ATOM 1123 N MET A 72 3.578 18.106 -13.984 1.00 0.00 N ATOM 1124 CA MET A 72 4.716 17.208 -14.106 1.00 0.00 C ATOM 1125 C MET A 72 5.196 16.761 -12.726 1.00 0.00 C ATOM 1126 O MET A 72 5.390 15.571 -12.500 1.00 0.00 O ATOM 1127 CB MET A 72 5.838 17.875 -14.909 1.00 0.00 C ATOM 1128 CG MET A 72 5.490 17.966 -16.400 1.00 0.00 C ATOM 1129 SD MET A 72 5.334 16.368 -17.243 1.00 0.00 S ATOM 1130 CE MET A 72 5.026 16.931 -18.928 1.00 0.00 C ATOM 0 H MET A 72 3.718 19.019 -14.416 1.00 0.00 H new ATOM 0 HA MET A 72 4.406 16.316 -14.650 1.00 0.00 H new ATOM 0 HB2 MET A 72 6.022 18.875 -14.516 1.00 0.00 H new ATOM 0 HB3 MET A 72 6.761 17.309 -14.784 1.00 0.00 H new ATOM 0 HG2 MET A 72 4.552 18.511 -16.507 1.00 0.00 H new ATOM 0 HG3 MET A 72 6.259 18.553 -16.903 1.00 0.00 H new ATOM 0 HE1 MET A 72 4.782 16.076 -19.558 1.00 0.00 H new ATOM 0 HE2 MET A 72 4.192 17.633 -18.930 1.00 0.00 H new ATOM 0 HE3 MET A 72 5.917 17.425 -19.315 1.00 0.00 H new