USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 432 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 36 CYS SG : rot -32:sc= 1.33 USER MOD Set 1.2: A 82 TYR OH : rot -70:sc= 0.89 USER MOD Set 2.1: A 33 CYS SG : rot 78:sc= -0.206 USER MOD Set 2.2: A 35 HIS : no HE2:sc= -0.2 K(o=-0.41,f=-4.2) USER MOD Single : A 25 SER OG : rot 42:sc= 0.16 USER MOD Single : A 27 HIS : no HD1:sc= -0.0467 X(o=-0.047,f=0) USER MOD Single : A 31 MET CE :methyl 169:sc= -1.56 (180deg=-1.87) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 138:sc= 0.349 (180deg=0.0026) USER MOD Single : A 47 THR OG1 : rot 91:sc= 1.06 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=-0.0087) USER MOD Single : A 59 SER OG : rot 68:sc= 0.338 USER MOD Single : A 61 THR OG1 : rot 68:sc= 0.246 USER MOD Single : A 68 SER OG : rot -45:sc= 0.35 USER MOD Single : A 72 HIS : no HD1:sc= -0.0859 X(o=-0.086,f=0) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 41:sc= 0.118 USER MOD ----------------------------------------------------------------- ATOM 11 N GLY A 23 4.774 7.701 9.023 1.00 0.00 N ATOM 12 CA GLY A 23 4.123 6.942 7.944 1.00 0.00 C ATOM 13 C GLY A 23 5.112 6.375 6.927 1.00 0.00 C ATOM 14 O GLY A 23 6.160 6.977 6.663 1.00 0.00 O ATOM 0 HA2 GLY A 23 3.549 6.123 8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.414 7.590 7.429 1.00 0.00 H new ATOM 18 N LEU A 24 4.774 5.210 6.355 1.00 0.00 N ATOM 19 CA LEU A 24 5.608 4.520 5.360 1.00 0.00 C ATOM 20 C LEU A 24 5.073 4.809 3.949 1.00 0.00 C ATOM 21 O LEU A 24 4.030 4.280 3.560 1.00 0.00 O ATOM 22 CB LEU A 24 5.583 3.001 5.646 1.00 0.00 C ATOM 23 CG LEU A 24 6.125 2.548 7.035 1.00 0.00 C ATOM 24 CD1 LEU A 24 5.800 1.063 7.302 1.00 0.00 C ATOM 25 CD2 LEU A 24 7.642 2.823 7.154 1.00 0.00 C ATOM 0 H LEU A 24 3.908 4.717 6.571 1.00 0.00 H new ATOM 0 HA LEU A 24 6.635 4.879 5.422 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.555 2.652 5.550 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.163 2.498 4.872 1.00 0.00 H new ATOM 0 HG LEU A 24 5.620 3.137 7.801 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.190 0.775 8.278 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.720 0.918 7.286 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.260 0.445 6.531 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.995 2.498 8.133 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.173 2.275 6.376 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.828 3.891 7.037 1.00 0.00 H new ATOM 37 N SER A 25 5.793 5.641 3.186 1.00 0.00 N ATOM 38 CA SER A 25 5.384 6.044 1.833 1.00 0.00 C ATOM 39 C SER A 25 5.991 5.097 0.778 1.00 0.00 C ATOM 40 O SER A 25 7.211 5.083 0.577 1.00 0.00 O ATOM 41 CB SER A 25 5.799 7.512 1.586 1.00 0.00 C ATOM 42 OG SER A 25 7.174 7.724 1.874 1.00 0.00 O ATOM 0 H SER A 25 6.675 6.054 3.488 1.00 0.00 H new ATOM 0 HA SER A 25 4.300 5.973 1.745 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.599 7.777 0.548 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.191 8.171 2.206 1.00 0.00 H new ATOM 0 HG SER A 25 7.699 6.968 1.537 1.00 0.00 H new ATOM 48 N PHE A 26 5.135 4.287 0.131 1.00 0.00 N ATOM 49 CA PHE A 26 5.545 3.372 -0.952 1.00 0.00 C ATOM 50 C PHE A 26 5.111 3.952 -2.297 1.00 0.00 C ATOM 51 O PHE A 26 3.919 3.921 -2.626 1.00 0.00 O ATOM 52 CB PHE A 26 4.926 1.963 -0.750 1.00 0.00 C ATOM 53 CG PHE A 26 5.360 1.284 0.545 1.00 0.00 C ATOM 54 CD1 PHE A 26 6.541 0.537 0.603 1.00 0.00 C ATOM 55 CD2 PHE A 26 4.600 1.404 1.708 1.00 0.00 C ATOM 56 CE1 PHE A 26 6.936 -0.065 1.777 1.00 0.00 C ATOM 57 CE2 PHE A 26 5.002 0.801 2.876 1.00 0.00 C ATOM 58 CZ PHE A 26 6.165 0.068 2.912 1.00 0.00 C ATOM 0 H PHE A 26 4.138 4.247 0.343 1.00 0.00 H new ATOM 0 HA PHE A 26 6.630 3.268 -0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.839 2.048 -0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.203 1.330 -1.593 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.150 0.431 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.685 1.977 1.691 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.849 -0.641 1.808 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.402 0.903 3.768 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.475 -0.405 3.832 1.00 0.00 H new ATOM 68 N HIS A 27 6.069 4.494 -3.068 1.00 0.00 N ATOM 69 CA HIS A 27 5.783 5.050 -4.397 1.00 0.00 C ATOM 70 C HIS A 27 5.736 3.893 -5.409 1.00 0.00 C ATOM 71 O HIS A 27 6.768 3.438 -5.914 1.00 0.00 O ATOM 72 CB HIS A 27 6.829 6.120 -4.805 1.00 0.00 C ATOM 73 CG HIS A 27 6.522 6.810 -6.115 1.00 0.00 C ATOM 74 ND1 HIS A 27 5.914 8.041 -6.198 1.00 0.00 N ATOM 75 CD2 HIS A 27 6.730 6.421 -7.398 1.00 0.00 C ATOM 76 CE1 HIS A 27 5.760 8.368 -7.462 1.00 0.00 C ATOM 77 NE2 HIS A 27 6.244 7.404 -8.207 1.00 0.00 N ATOM 0 H HIS A 27 7.049 4.558 -2.791 1.00 0.00 H new ATOM 0 HA HIS A 27 4.818 5.557 -4.378 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.893 6.870 -4.017 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.809 5.648 -4.876 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.195 5.501 -7.719 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.310 9.280 -7.826 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.255 7.392 -9.227 1.00 0.00 H new ATOM 86 N VAL A 28 4.523 3.401 -5.643 1.00 0.00 N ATOM 87 CA VAL A 28 4.250 2.297 -6.557 1.00 0.00 C ATOM 88 C VAL A 28 4.018 2.873 -7.970 1.00 0.00 C ATOM 89 O VAL A 28 2.966 3.437 -8.238 1.00 0.00 O ATOM 90 CB VAL A 28 2.990 1.485 -6.060 1.00 0.00 C ATOM 91 CG1 VAL A 28 2.747 0.217 -6.912 1.00 0.00 C ATOM 92 CG2 VAL A 28 3.100 1.136 -4.552 1.00 0.00 C ATOM 0 H VAL A 28 3.684 3.767 -5.192 1.00 0.00 H new ATOM 0 HA VAL A 28 5.097 1.612 -6.586 1.00 0.00 H new ATOM 0 HB VAL A 28 2.122 2.132 -6.190 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.871 -0.312 -6.536 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.580 0.503 -7.951 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.618 -0.435 -6.851 1.00 0.00 H new ATOM 0 HG21 VAL A 28 2.217 0.577 -4.242 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.990 0.530 -4.383 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.170 2.055 -3.970 1.00 0.00 H new ATOM 102 N GLU A 29 5.022 2.775 -8.854 1.00 0.00 N ATOM 103 CA GLU A 29 4.902 3.248 -10.257 1.00 0.00 C ATOM 104 C GLU A 29 3.960 2.331 -11.070 1.00 0.00 C ATOM 105 O GLU A 29 3.371 2.749 -12.073 1.00 0.00 O ATOM 106 CB GLU A 29 6.299 3.329 -10.913 1.00 0.00 C ATOM 107 CG GLU A 29 7.251 4.330 -10.234 1.00 0.00 C ATOM 108 CD GLU A 29 8.609 4.436 -10.940 1.00 0.00 C ATOM 109 OE1 GLU A 29 8.692 5.115 -11.987 1.00 0.00 O ATOM 110 OE2 GLU A 29 9.599 3.842 -10.460 1.00 0.00 O ATOM 0 H GLU A 29 5.932 2.372 -8.629 1.00 0.00 H new ATOM 0 HA GLU A 29 4.466 4.247 -10.250 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.756 2.339 -10.895 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.182 3.607 -11.960 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.781 5.313 -10.212 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.408 4.029 -9.198 1.00 0.00 H new ATOM 117 N ASP A 30 3.812 1.089 -10.588 1.00 0.00 N ATOM 118 CA ASP A 30 2.888 0.086 -11.147 1.00 0.00 C ATOM 119 C ASP A 30 1.423 0.392 -10.753 1.00 0.00 C ATOM 120 O ASP A 30 0.488 -0.157 -11.349 1.00 0.00 O ATOM 121 CB ASP A 30 3.316 -1.320 -10.637 1.00 0.00 C ATOM 122 CG ASP A 30 2.381 -2.472 -11.055 1.00 0.00 C ATOM 123 OD1 ASP A 30 2.309 -2.785 -12.265 1.00 0.00 O ATOM 124 OD2 ASP A 30 1.709 -3.067 -10.179 1.00 0.00 O ATOM 0 H ASP A 30 4.339 0.745 -9.785 1.00 0.00 H new ATOM 0 HA ASP A 30 2.938 0.115 -12.235 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.320 -1.534 -11.004 1.00 0.00 H new ATOM 0 HB3 ASP A 30 3.374 -1.294 -9.549 1.00 0.00 H new ATOM 129 N MET A 31 1.234 1.296 -9.766 1.00 0.00 N ATOM 130 CA MET A 31 -0.086 1.592 -9.179 1.00 0.00 C ATOM 131 C MET A 31 -1.090 2.092 -10.232 1.00 0.00 C ATOM 132 O MET A 31 -0.842 3.083 -10.932 1.00 0.00 O ATOM 133 CB MET A 31 0.032 2.637 -8.048 1.00 0.00 C ATOM 134 CG MET A 31 -1.287 2.951 -7.348 1.00 0.00 C ATOM 135 SD MET A 31 -1.117 4.188 -6.054 1.00 0.00 S ATOM 136 CE MET A 31 -2.822 4.345 -5.570 1.00 0.00 C ATOM 0 H MET A 31 1.994 1.839 -9.356 1.00 0.00 H new ATOM 0 HA MET A 31 -0.460 0.654 -8.769 1.00 0.00 H new ATOM 0 HB2 MET A 31 0.746 2.276 -7.308 1.00 0.00 H new ATOM 0 HB3 MET A 31 0.440 3.559 -8.462 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.009 3.301 -8.085 1.00 0.00 H new ATOM 0 HG3 MET A 31 -1.690 2.035 -6.917 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.887 4.924 -4.648 1.00 0.00 H new ATOM 0 HE2 MET A 31 -3.378 4.853 -6.357 1.00 0.00 H new ATOM 0 HE3 MET A 31 -3.247 3.354 -5.407 1.00 0.00 H new ATOM 146 N THR A 32 -2.203 1.363 -10.339 1.00 0.00 N ATOM 147 CA THR A 32 -3.339 1.729 -11.181 1.00 0.00 C ATOM 148 C THR A 32 -4.277 2.691 -10.411 1.00 0.00 C ATOM 149 O THR A 32 -4.184 2.815 -9.178 1.00 0.00 O ATOM 150 CB THR A 32 -4.097 0.449 -11.644 1.00 0.00 C ATOM 151 OG1 THR A 32 -5.108 0.794 -12.602 1.00 0.00 O ATOM 152 CG2 THR A 32 -4.724 -0.317 -10.467 1.00 0.00 C ATOM 0 H THR A 32 -2.340 0.488 -9.834 1.00 0.00 H new ATOM 0 HA THR A 32 -2.979 2.246 -12.071 1.00 0.00 H new ATOM 0 HB THR A 32 -3.364 -0.212 -12.107 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.578 -0.017 -12.888 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.241 -1.201 -10.842 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.941 -0.622 -9.773 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.435 0.328 -9.951 1.00 0.00 H new ATOM 160 N CYS A 33 -5.163 3.376 -11.153 1.00 0.00 N ATOM 161 CA CYS A 33 -6.075 4.399 -10.605 1.00 0.00 C ATOM 162 C CYS A 33 -7.135 3.810 -9.633 1.00 0.00 C ATOM 163 O CYS A 33 -7.156 2.597 -9.367 1.00 0.00 O ATOM 164 CB CYS A 33 -6.744 5.144 -11.778 1.00 0.00 C ATOM 165 SG CYS A 33 -7.749 4.094 -12.847 1.00 0.00 S ATOM 0 H CYS A 33 -5.269 3.236 -12.158 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.487 5.095 -10.007 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.371 5.940 -11.377 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.970 5.620 -12.380 1.00 0.00 H new ATOM 0 HG CYS A 33 -8.894 3.864 -12.277 1.00 0.00 H new ATOM 171 N GLY A 34 -8.041 4.696 -9.147 1.00 0.00 N ATOM 172 CA GLY A 34 -8.975 4.399 -8.046 1.00 0.00 C ATOM 173 C GLY A 34 -9.896 3.191 -8.246 1.00 0.00 C ATOM 174 O GLY A 34 -10.495 2.722 -7.269 1.00 0.00 O ATOM 0 H GLY A 34 -8.140 5.642 -9.515 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.394 4.240 -7.138 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -9.596 5.279 -7.877 1.00 0.00 H new ATOM 178 N HIS A 35 -10.017 2.695 -9.500 1.00 0.00 N ATOM 179 CA HIS A 35 -10.833 1.500 -9.828 1.00 0.00 C ATOM 180 C HIS A 35 -10.371 0.269 -9.025 1.00 0.00 C ATOM 181 O HIS A 35 -11.191 -0.494 -8.503 1.00 0.00 O ATOM 182 CB HIS A 35 -10.753 1.159 -11.338 1.00 0.00 C ATOM 183 CG HIS A 35 -11.200 2.247 -12.277 1.00 0.00 C ATOM 184 ND1 HIS A 35 -10.446 2.660 -13.356 1.00 0.00 N ATOM 185 CD2 HIS A 35 -12.344 2.974 -12.326 1.00 0.00 C ATOM 186 CE1 HIS A 35 -11.106 3.587 -14.022 1.00 0.00 C ATOM 187 NE2 HIS A 35 -12.257 3.797 -13.420 1.00 0.00 N ATOM 0 H HIS A 35 -9.555 3.109 -10.310 1.00 0.00 H new ATOM 0 HA HIS A 35 -11.862 1.744 -9.563 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.723 0.897 -11.579 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -11.359 0.272 -11.524 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.522 2.304 -13.600 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -13.170 2.916 -11.633 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.760 4.090 -14.913 1.00 0.00 H new ATOM 196 N CYS A 36 -9.043 0.100 -8.936 1.00 0.00 N ATOM 197 CA CYS A 36 -8.415 -1.047 -8.258 1.00 0.00 C ATOM 198 C CYS A 36 -7.419 -0.583 -7.167 1.00 0.00 C ATOM 199 O CYS A 36 -6.804 -1.415 -6.488 1.00 0.00 O ATOM 200 CB CYS A 36 -7.730 -1.946 -9.305 1.00 0.00 C ATOM 201 SG CYS A 36 -6.894 -3.383 -8.617 1.00 0.00 S ATOM 0 H CYS A 36 -8.371 0.757 -9.333 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.187 -1.625 -7.750 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -8.479 -2.285 -10.021 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.005 -1.350 -9.860 1.00 0.00 H new ATOM 0 HG CYS A 36 -6.433 -3.093 -7.437 1.00 0.00 H new ATOM 207 N ALA A 37 -7.276 0.752 -6.985 1.00 0.00 N ATOM 208 CA ALA A 37 -6.472 1.328 -5.882 1.00 0.00 C ATOM 209 C ALA A 37 -7.096 0.978 -4.514 1.00 0.00 C ATOM 210 O ALA A 37 -6.384 0.839 -3.519 1.00 0.00 O ATOM 211 CB ALA A 37 -6.321 2.848 -6.039 1.00 0.00 C ATOM 0 H ALA A 37 -7.708 1.451 -7.590 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.476 0.888 -5.928 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.726 3.242 -5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.823 3.069 -6.983 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.306 3.314 -6.031 1.00 0.00 H new ATOM 217 N GLY A 38 -8.441 0.844 -4.498 1.00 0.00 N ATOM 218 CA GLY A 38 -9.184 0.397 -3.318 1.00 0.00 C ATOM 219 C GLY A 38 -8.894 -1.054 -2.936 1.00 0.00 C ATOM 220 O GLY A 38 -8.942 -1.407 -1.753 1.00 0.00 O ATOM 0 H GLY A 38 -9.032 1.044 -5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.938 1.043 -2.476 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.252 0.510 -3.505 1.00 0.00 H new ATOM 224 N VAL A 39 -8.588 -1.895 -3.946 1.00 0.00 N ATOM 225 CA VAL A 39 -8.177 -3.302 -3.726 1.00 0.00 C ATOM 226 C VAL A 39 -6.781 -3.335 -3.069 1.00 0.00 C ATOM 227 O VAL A 39 -6.531 -4.127 -2.153 1.00 0.00 O ATOM 228 CB VAL A 39 -8.151 -4.131 -5.068 1.00 0.00 C ATOM 229 CG1 VAL A 39 -7.822 -5.624 -4.808 1.00 0.00 C ATOM 230 CG2 VAL A 39 -9.484 -3.987 -5.840 1.00 0.00 C ATOM 0 H VAL A 39 -8.618 -1.624 -4.929 1.00 0.00 H new ATOM 0 HA VAL A 39 -8.915 -3.763 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 39 -7.355 -3.720 -5.689 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.813 -6.165 -5.754 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.843 -5.704 -4.335 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.579 -6.054 -4.152 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -9.436 -4.569 -6.760 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.304 -4.352 -5.222 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -9.652 -2.938 -6.083 1.00 0.00 H new ATOM 240 N ILE A 40 -5.894 -2.440 -3.555 1.00 0.00 N ATOM 241 CA ILE A 40 -4.538 -2.236 -3.005 1.00 0.00 C ATOM 242 C ILE A 40 -4.608 -1.844 -1.508 1.00 0.00 C ATOM 243 O ILE A 40 -3.821 -2.344 -0.686 1.00 0.00 O ATOM 244 CB ILE A 40 -3.768 -1.125 -3.826 1.00 0.00 C ATOM 245 CG1 ILE A 40 -3.612 -1.545 -5.327 1.00 0.00 C ATOM 246 CG2 ILE A 40 -2.396 -0.802 -3.195 1.00 0.00 C ATOM 247 CD1 ILE A 40 -2.920 -0.524 -6.224 1.00 0.00 C ATOM 0 H ILE A 40 -6.102 -1.833 -4.348 1.00 0.00 H new ATOM 0 HA ILE A 40 -3.991 -3.175 -3.091 1.00 0.00 H new ATOM 0 HB ILE A 40 -4.367 -0.215 -3.790 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.052 -2.479 -5.369 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.602 -1.749 -5.734 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -1.895 -0.035 -3.786 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.540 -0.440 -2.177 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.783 -1.703 -3.176 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.863 -0.912 -7.241 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.488 0.406 -6.222 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.913 -0.335 -5.851 1.00 0.00 H new ATOM 259 N LYS A 41 -5.586 -0.968 -1.176 1.00 0.00 N ATOM 260 CA LYS A 41 -5.848 -0.523 0.206 1.00 0.00 C ATOM 261 C LYS A 41 -6.221 -1.724 1.087 1.00 0.00 C ATOM 262 O LYS A 41 -5.515 -2.041 2.051 1.00 0.00 O ATOM 263 CB LYS A 41 -7.009 0.508 0.246 1.00 0.00 C ATOM 264 CG LYS A 41 -6.748 1.834 -0.495 1.00 0.00 C ATOM 265 CD LYS A 41 -7.982 2.770 -0.458 1.00 0.00 C ATOM 266 CE LYS A 41 -7.787 4.063 -1.264 1.00 0.00 C ATOM 267 NZ LYS A 41 -9.011 4.911 -1.249 1.00 0.00 N ATOM 0 H LYS A 41 -6.214 -0.552 -1.863 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.939 -0.053 0.583 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -7.898 0.043 -0.180 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.235 0.733 1.288 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -5.895 2.340 -0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.482 1.624 -1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.848 2.234 -0.847 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.205 3.026 0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.949 4.626 -0.852 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -7.529 3.815 -2.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.842 5.775 -1.803 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.804 4.383 -1.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.243 5.169 -0.268 1.00 0.00 H new ATOM 281 N GLY A 42 -7.309 -2.409 0.673 1.00 0.00 N ATOM 282 CA GLY A 42 -7.913 -3.505 1.438 1.00 0.00 C ATOM 283 C GLY A 42 -6.968 -4.675 1.686 1.00 0.00 C ATOM 284 O GLY A 42 -7.081 -5.355 2.713 1.00 0.00 O ATOM 0 H GLY A 42 -7.789 -2.211 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.258 -3.119 2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.792 -3.867 0.905 1.00 0.00 H new ATOM 288 N ALA A 43 -6.033 -4.895 0.737 1.00 0.00 N ATOM 289 CA ALA A 43 -4.997 -5.931 0.842 1.00 0.00 C ATOM 290 C ALA A 43 -4.143 -5.713 2.096 1.00 0.00 C ATOM 291 O ALA A 43 -4.010 -6.605 2.941 1.00 0.00 O ATOM 292 CB ALA A 43 -4.119 -5.932 -0.423 1.00 0.00 C ATOM 0 H ALA A 43 -5.980 -4.353 -0.126 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.482 -6.904 0.928 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -3.354 -6.704 -0.335 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.739 -6.134 -1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.641 -4.959 -0.535 1.00 0.00 H new ATOM 298 N ILE A 44 -3.616 -4.490 2.211 1.00 0.00 N ATOM 299 CA ILE A 44 -2.730 -4.077 3.307 1.00 0.00 C ATOM 300 C ILE A 44 -3.471 -3.979 4.661 1.00 0.00 C ATOM 301 O ILE A 44 -2.985 -4.502 5.668 1.00 0.00 O ATOM 302 CB ILE A 44 -2.039 -2.715 2.943 1.00 0.00 C ATOM 303 CG1 ILE A 44 -1.239 -2.863 1.601 1.00 0.00 C ATOM 304 CG2 ILE A 44 -1.130 -2.217 4.093 1.00 0.00 C ATOM 305 CD1 ILE A 44 -0.619 -1.581 1.073 1.00 0.00 C ATOM 0 H ILE A 44 -3.795 -3.747 1.536 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.968 -4.847 3.429 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.813 -1.961 2.802 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -0.447 -3.597 1.748 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.908 -3.264 0.840 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.667 -1.272 3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.728 -2.071 4.993 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.354 -2.956 4.289 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.089 -1.789 0.144 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.403 -0.847 0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.081 -1.185 1.809 1.00 0.00 H new ATOM 317 N GLU A 45 -4.651 -3.332 4.656 1.00 0.00 N ATOM 318 CA GLU A 45 -5.445 -3.066 5.882 1.00 0.00 C ATOM 319 C GLU A 45 -5.885 -4.358 6.598 1.00 0.00 C ATOM 320 O GLU A 45 -5.800 -4.466 7.823 1.00 0.00 O ATOM 321 CB GLU A 45 -6.718 -2.259 5.531 1.00 0.00 C ATOM 322 CG GLU A 45 -6.487 -0.879 4.906 1.00 0.00 C ATOM 323 CD GLU A 45 -7.808 -0.191 4.514 1.00 0.00 C ATOM 324 OE1 GLU A 45 -8.521 -0.727 3.635 1.00 0.00 O ATOM 325 OE2 GLU A 45 -8.154 0.866 5.091 1.00 0.00 O ATOM 0 H GLU A 45 -5.086 -2.977 3.804 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.794 -2.502 6.550 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.321 -2.851 4.843 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.305 -2.130 6.440 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.946 -0.248 5.611 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.857 -0.983 4.023 1.00 0.00 H new ATOM 332 N LYS A 46 -6.400 -5.314 5.813 1.00 0.00 N ATOM 333 CA LYS A 46 -7.045 -6.532 6.353 1.00 0.00 C ATOM 334 C LYS A 46 -6.004 -7.619 6.702 1.00 0.00 C ATOM 335 O LYS A 46 -6.328 -8.577 7.406 1.00 0.00 O ATOM 336 CB LYS A 46 -8.147 -7.060 5.373 1.00 0.00 C ATOM 337 CG LYS A 46 -9.498 -6.268 5.391 1.00 0.00 C ATOM 338 CD LYS A 46 -9.348 -4.769 5.014 1.00 0.00 C ATOM 339 CE LYS A 46 -10.647 -3.959 5.152 1.00 0.00 C ATOM 340 NZ LYS A 46 -10.426 -2.510 4.869 1.00 0.00 N ATOM 0 H LYS A 46 -6.385 -5.272 4.794 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.541 -6.266 7.287 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.747 -7.040 4.359 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -8.354 -8.103 5.614 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -10.195 -6.740 4.698 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.939 -6.341 6.385 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -8.583 -4.320 5.647 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -8.994 -4.697 3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.397 -4.354 4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.044 -4.077 6.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -11.212 -2.145 4.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -10.379 -1.984 5.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.533 -2.390 4.350 1.00 0.00 H new ATOM 354 N THR A 47 -4.758 -7.464 6.211 1.00 0.00 N ATOM 355 CA THR A 47 -3.632 -8.332 6.608 1.00 0.00 C ATOM 356 C THR A 47 -2.966 -7.760 7.873 1.00 0.00 C ATOM 357 O THR A 47 -2.757 -8.471 8.859 1.00 0.00 O ATOM 358 CB THR A 47 -2.586 -8.466 5.453 1.00 0.00 C ATOM 359 OG1 THR A 47 -3.238 -8.952 4.267 1.00 0.00 O ATOM 360 CG2 THR A 47 -1.424 -9.416 5.812 1.00 0.00 C ATOM 0 H THR A 47 -4.506 -6.742 5.536 1.00 0.00 H new ATOM 0 HA THR A 47 -4.018 -9.329 6.820 1.00 0.00 H new ATOM 0 HB THR A 47 -2.164 -7.475 5.286 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.549 -8.193 3.731 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.728 -9.472 4.975 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.904 -9.038 6.692 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.819 -10.410 6.023 1.00 0.00 H new ATOM 368 N VAL A 48 -2.653 -6.454 7.824 1.00 0.00 N ATOM 369 CA VAL A 48 -2.060 -5.697 8.943 1.00 0.00 C ATOM 370 C VAL A 48 -3.079 -4.643 9.432 1.00 0.00 C ATOM 371 O VAL A 48 -3.209 -3.572 8.818 1.00 0.00 O ATOM 372 CB VAL A 48 -0.696 -5.020 8.509 1.00 0.00 C ATOM 373 CG1 VAL A 48 -0.164 -4.021 9.567 1.00 0.00 C ATOM 374 CG2 VAL A 48 0.376 -6.095 8.209 1.00 0.00 C ATOM 0 H VAL A 48 -2.807 -5.884 6.992 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.831 -6.379 9.762 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.904 -4.452 7.602 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.773 -3.586 9.218 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.897 -3.229 9.720 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.007 -4.544 10.508 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.306 -5.609 7.913 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.549 -6.695 9.102 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.029 -6.739 7.401 1.00 0.00 H new ATOM 384 N PRO A 49 -3.864 -4.958 10.517 1.00 0.00 N ATOM 385 CA PRO A 49 -4.819 -3.995 11.114 1.00 0.00 C ATOM 386 C PRO A 49 -4.081 -2.797 11.754 1.00 0.00 C ATOM 387 O PRO A 49 -3.015 -2.967 12.370 1.00 0.00 O ATOM 388 CB PRO A 49 -5.581 -4.842 12.170 1.00 0.00 C ATOM 389 CG PRO A 49 -4.629 -5.952 12.518 1.00 0.00 C ATOM 390 CD PRO A 49 -3.901 -6.268 11.232 1.00 0.00 C ATOM 0 HA PRO A 49 -5.490 -3.549 10.380 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.836 -4.247 13.047 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.516 -5.232 11.767 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -3.933 -5.644 13.299 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.163 -6.825 12.893 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -2.898 -6.649 11.423 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.425 -7.027 10.651 1.00 0.00 H new ATOM 398 N GLY A 50 -4.646 -1.595 11.577 1.00 0.00 N ATOM 399 CA GLY A 50 -4.048 -0.356 12.080 1.00 0.00 C ATOM 400 C GLY A 50 -3.212 0.368 11.032 1.00 0.00 C ATOM 401 O GLY A 50 -2.804 1.511 11.261 1.00 0.00 O ATOM 0 H GLY A 50 -5.527 -1.457 11.083 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.839 0.308 12.428 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.422 -0.585 12.942 1.00 0.00 H new ATOM 405 N ALA A 51 -2.935 -0.293 9.882 1.00 0.00 N ATOM 406 CA ALA A 51 -2.237 0.348 8.757 1.00 0.00 C ATOM 407 C ALA A 51 -3.190 1.347 8.080 1.00 0.00 C ATOM 408 O ALA A 51 -4.146 0.949 7.398 1.00 0.00 O ATOM 409 CB ALA A 51 -1.730 -0.706 7.756 1.00 0.00 C ATOM 0 H ALA A 51 -3.186 -1.267 9.716 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.364 0.885 9.129 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -1.217 -0.209 6.933 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -1.039 -1.382 8.259 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -2.575 -1.274 7.367 1.00 0.00 H new ATOM 415 N ALA A 52 -2.939 2.643 8.314 1.00 0.00 N ATOM 416 CA ALA A 52 -3.748 3.726 7.754 1.00 0.00 C ATOM 417 C ALA A 52 -3.257 4.031 6.340 1.00 0.00 C ATOM 418 O ALA A 52 -2.257 4.728 6.160 1.00 0.00 O ATOM 419 CB ALA A 52 -3.682 4.965 8.662 1.00 0.00 C ATOM 0 H ALA A 52 -2.168 2.966 8.898 1.00 0.00 H new ATOM 0 HA ALA A 52 -4.794 3.423 7.700 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.288 5.763 8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.063 4.712 9.651 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.648 5.300 8.746 1.00 0.00 H new ATOM 425 N VAL A 53 -3.969 3.505 5.343 1.00 0.00 N ATOM 426 CA VAL A 53 -3.546 3.573 3.940 1.00 0.00 C ATOM 427 C VAL A 53 -3.995 4.896 3.299 1.00 0.00 C ATOM 428 O VAL A 53 -5.122 5.364 3.515 1.00 0.00 O ATOM 429 CB VAL A 53 -4.105 2.355 3.105 1.00 0.00 C ATOM 430 CG1 VAL A 53 -3.537 1.005 3.614 1.00 0.00 C ATOM 431 CG2 VAL A 53 -5.651 2.335 3.109 1.00 0.00 C ATOM 0 H VAL A 53 -4.855 3.020 5.483 1.00 0.00 H new ATOM 0 HA VAL A 53 -2.457 3.523 3.928 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.770 2.489 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -3.944 0.190 3.015 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -2.450 1.011 3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.817 0.863 4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -6.005 1.485 2.526 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.011 2.247 4.134 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.028 3.259 2.670 1.00 0.00 H new ATOM 441 N HIS A 54 -3.084 5.519 2.544 1.00 0.00 N ATOM 442 CA HIS A 54 -3.410 6.625 1.658 1.00 0.00 C ATOM 443 C HIS A 54 -2.890 6.254 0.282 1.00 0.00 C ATOM 444 O HIS A 54 -1.709 6.450 -0.022 1.00 0.00 O ATOM 445 CB HIS A 54 -2.791 7.959 2.154 1.00 0.00 C ATOM 446 CG HIS A 54 -3.058 9.130 1.236 1.00 0.00 C ATOM 447 ND1 HIS A 54 -2.062 9.920 0.709 1.00 0.00 N ATOM 448 CD2 HIS A 54 -4.222 9.625 0.740 1.00 0.00 C ATOM 449 CE1 HIS A 54 -2.596 10.841 -0.066 1.00 0.00 C ATOM 450 NE2 HIS A 54 -3.904 10.687 -0.064 1.00 0.00 N ATOM 0 H HIS A 54 -2.097 5.264 2.535 1.00 0.00 H new ATOM 0 HA HIS A 54 -4.488 6.787 1.634 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -3.186 8.187 3.144 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -1.714 7.832 2.262 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -5.214 9.250 0.942 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.052 11.597 -0.612 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -4.571 11.264 -0.577 1.00 0.00 H new ATOM 459 N ALA A 55 -3.783 5.700 -0.535 1.00 0.00 N ATOM 460 CA ALA A 55 -3.478 5.326 -1.906 1.00 0.00 C ATOM 461 C ALA A 55 -3.989 6.449 -2.807 1.00 0.00 C ATOM 462 O ALA A 55 -5.204 6.669 -2.898 1.00 0.00 O ATOM 463 CB ALA A 55 -4.132 3.972 -2.233 1.00 0.00 C ATOM 0 H ALA A 55 -4.744 5.498 -0.258 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.406 5.202 -2.062 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -3.901 3.695 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -3.747 3.209 -1.557 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.212 4.051 -2.113 1.00 0.00 H new ATOM 469 N ASP A 56 -3.060 7.167 -3.458 1.00 0.00 N ATOM 470 CA ASP A 56 -3.390 8.333 -4.281 1.00 0.00 C ATOM 471 C ASP A 56 -3.096 7.983 -5.744 1.00 0.00 C ATOM 472 O ASP A 56 -1.925 7.813 -6.087 1.00 0.00 O ATOM 473 CB ASP A 56 -2.555 9.555 -3.835 1.00 0.00 C ATOM 474 CG ASP A 56 -3.128 10.894 -4.343 1.00 0.00 C ATOM 475 OD1 ASP A 56 -2.882 11.252 -5.519 1.00 0.00 O ATOM 476 OD2 ASP A 56 -3.828 11.592 -3.567 1.00 0.00 O ATOM 0 H ASP A 56 -2.063 6.953 -3.427 1.00 0.00 H new ATOM 0 HA ASP A 56 -4.443 8.590 -4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.506 9.577 -2.746 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -1.533 9.442 -4.198 1.00 0.00 H new ATOM 481 N PRO A 57 -4.147 7.790 -6.604 1.00 0.00 N ATOM 482 CA PRO A 57 -3.972 7.485 -8.049 1.00 0.00 C ATOM 483 C PRO A 57 -3.062 8.485 -8.802 1.00 0.00 C ATOM 484 O PRO A 57 -2.333 8.089 -9.712 1.00 0.00 O ATOM 485 CB PRO A 57 -5.421 7.524 -8.597 1.00 0.00 C ATOM 486 CG PRO A 57 -6.273 7.157 -7.419 1.00 0.00 C ATOM 487 CD PRO A 57 -5.589 7.786 -6.224 1.00 0.00 C ATOM 0 HA PRO A 57 -3.466 6.530 -8.192 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.675 8.513 -8.979 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -5.554 6.821 -9.419 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.289 7.534 -7.535 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.345 6.075 -7.307 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.957 8.795 -6.037 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.762 7.210 -5.315 1.00 0.00 H new ATOM 495 N ALA A 58 -3.131 9.775 -8.425 1.00 0.00 N ATOM 496 CA ALA A 58 -2.367 10.856 -9.095 1.00 0.00 C ATOM 497 C ALA A 58 -0.891 10.887 -8.649 1.00 0.00 C ATOM 498 O ALA A 58 -0.011 11.278 -9.421 1.00 0.00 O ATOM 499 CB ALA A 58 -3.032 12.221 -8.844 1.00 0.00 C ATOM 0 H ALA A 58 -3.712 10.101 -7.653 1.00 0.00 H new ATOM 0 HA ALA A 58 -2.379 10.645 -10.164 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.458 13.002 -9.343 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -4.048 12.209 -9.239 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.061 12.420 -7.773 1.00 0.00 H new ATOM 505 N SER A 59 -0.634 10.492 -7.392 1.00 0.00 N ATOM 506 CA SER A 59 0.735 10.455 -6.826 1.00 0.00 C ATOM 507 C SER A 59 1.386 9.076 -7.043 1.00 0.00 C ATOM 508 O SER A 59 2.612 8.952 -6.968 1.00 0.00 O ATOM 509 CB SER A 59 0.687 10.783 -5.322 1.00 0.00 C ATOM 510 OG SER A 59 0.010 12.013 -5.094 1.00 0.00 O ATOM 0 H SER A 59 -1.358 10.191 -6.740 1.00 0.00 H new ATOM 0 HA SER A 59 1.340 11.201 -7.341 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.181 9.980 -4.786 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.701 10.842 -4.926 1.00 0.00 H new ATOM 0 HG SER A 59 -0.939 11.910 -5.317 1.00 0.00 H new ATOM 516 N ARG A 60 0.533 8.051 -7.286 1.00 0.00 N ATOM 517 CA ARG A 60 0.947 6.638 -7.461 1.00 0.00 C ATOM 518 C ARG A 60 1.712 6.150 -6.206 1.00 0.00 C ATOM 519 O ARG A 60 2.793 5.560 -6.303 1.00 0.00 O ATOM 520 CB ARG A 60 1.779 6.412 -8.778 1.00 0.00 C ATOM 521 CG ARG A 60 0.996 6.549 -10.116 1.00 0.00 C ATOM 522 CD ARG A 60 0.746 8.008 -10.544 1.00 0.00 C ATOM 523 NE ARG A 60 -0.074 8.096 -11.769 1.00 0.00 N ATOM 524 CZ ARG A 60 -0.375 9.230 -12.429 1.00 0.00 C ATOM 525 NH1 ARG A 60 0.145 10.399 -12.062 1.00 0.00 N ATOM 526 NH2 ARG A 60 -1.167 9.179 -13.488 1.00 0.00 N ATOM 0 H ARG A 60 -0.475 8.185 -7.367 1.00 0.00 H new ATOM 0 HA ARG A 60 0.044 6.038 -7.572 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.604 7.125 -8.789 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.219 5.416 -8.739 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.550 6.039 -10.904 1.00 0.00 H new ATOM 0 HG3 ARG A 60 0.037 6.039 -10.019 1.00 0.00 H new ATOM 0 HD2 ARG A 60 0.247 8.542 -9.735 1.00 0.00 H new ATOM 0 HD3 ARG A 60 1.702 8.505 -10.712 1.00 0.00 H new ATOM 0 HE ARG A 60 -0.444 7.224 -12.147 1.00 0.00 H new ATOM 0 HH11 ARG A 60 0.784 10.446 -11.268 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -0.095 11.247 -12.575 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.545 8.284 -13.799 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.399 10.034 -13.993 1.00 0.00 H new ATOM 540 N THR A 61 1.157 6.453 -5.012 1.00 0.00 N ATOM 541 CA THR A 61 1.824 6.189 -3.727 1.00 0.00 C ATOM 542 C THR A 61 0.804 5.730 -2.667 1.00 0.00 C ATOM 543 O THR A 61 -0.240 6.368 -2.481 1.00 0.00 O ATOM 544 CB THR A 61 2.571 7.472 -3.231 1.00 0.00 C ATOM 545 OG1 THR A 61 3.529 7.899 -4.222 1.00 0.00 O ATOM 546 CG2 THR A 61 3.301 7.254 -1.885 1.00 0.00 C ATOM 0 H THR A 61 0.238 6.885 -4.916 1.00 0.00 H new ATOM 0 HA THR A 61 2.551 5.390 -3.877 1.00 0.00 H new ATOM 0 HB THR A 61 1.811 8.239 -3.077 1.00 0.00 H new ATOM 0 HG1 THR A 61 3.056 8.213 -5.020 1.00 0.00 H new ATOM 0 HG21 THR A 61 3.802 8.176 -1.589 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.577 6.972 -1.120 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.039 6.460 -1.996 1.00 0.00 H new ATOM 554 N VAL A 62 1.119 4.610 -1.989 1.00 0.00 N ATOM 555 CA VAL A 62 0.332 4.078 -0.864 1.00 0.00 C ATOM 556 C VAL A 62 1.124 4.290 0.443 1.00 0.00 C ATOM 557 O VAL A 62 2.143 3.629 0.673 1.00 0.00 O ATOM 558 CB VAL A 62 -0.001 2.548 -1.059 1.00 0.00 C ATOM 559 CG1 VAL A 62 -1.016 2.055 0.006 1.00 0.00 C ATOM 560 CG2 VAL A 62 -0.509 2.264 -2.494 1.00 0.00 C ATOM 0 H VAL A 62 1.938 4.043 -2.211 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.617 4.612 -0.818 1.00 0.00 H new ATOM 0 HB VAL A 62 0.923 1.987 -0.919 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -1.226 0.997 -0.154 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.595 2.195 1.002 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.941 2.626 -0.081 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.730 1.202 -2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.413 2.843 -2.681 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.259 2.547 -3.214 1.00 0.00 H new ATOM 570 N VAL A 63 0.678 5.255 1.264 1.00 0.00 N ATOM 571 CA VAL A 63 1.315 5.597 2.547 1.00 0.00 C ATOM 572 C VAL A 63 0.563 4.903 3.693 1.00 0.00 C ATOM 573 O VAL A 63 -0.623 5.161 3.884 1.00 0.00 O ATOM 574 CB VAL A 63 1.318 7.154 2.792 1.00 0.00 C ATOM 575 CG1 VAL A 63 2.131 7.524 4.057 1.00 0.00 C ATOM 576 CG2 VAL A 63 1.831 7.917 1.550 1.00 0.00 C ATOM 0 H VAL A 63 -0.142 5.825 1.054 1.00 0.00 H new ATOM 0 HA VAL A 63 2.350 5.255 2.513 1.00 0.00 H new ATOM 0 HB VAL A 63 0.287 7.462 2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.113 8.605 4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 63 1.691 7.038 4.928 1.00 0.00 H new ATOM 0 HG13 VAL A 63 3.162 7.191 3.937 1.00 0.00 H new ATOM 0 HG21 VAL A 63 1.821 8.988 1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.849 7.600 1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 63 1.186 7.702 0.698 1.00 0.00 H new ATOM 586 N VAL A 64 1.245 4.024 4.445 1.00 0.00 N ATOM 587 CA VAL A 64 0.639 3.287 5.571 1.00 0.00 C ATOM 588 C VAL A 64 1.143 3.840 6.930 1.00 0.00 C ATOM 589 O VAL A 64 2.336 3.779 7.250 1.00 0.00 O ATOM 590 CB VAL A 64 0.872 1.731 5.431 1.00 0.00 C ATOM 591 CG1 VAL A 64 0.187 1.200 4.151 1.00 0.00 C ATOM 592 CG2 VAL A 64 2.367 1.350 5.430 1.00 0.00 C ATOM 0 H VAL A 64 2.229 3.803 4.292 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.439 3.445 5.541 1.00 0.00 H new ATOM 0 HB VAL A 64 0.424 1.264 6.308 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.355 0.126 4.067 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -0.884 1.396 4.203 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.606 1.702 3.279 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.467 0.269 5.331 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.866 1.838 4.593 1.00 0.00 H new ATOM 0 HG23 VAL A 64 2.825 1.673 6.365 1.00 0.00 H new ATOM 602 N GLY A 65 0.211 4.426 7.703 1.00 0.00 N ATOM 603 CA GLY A 65 0.514 5.023 9.005 1.00 0.00 C ATOM 604 C GLY A 65 0.209 4.077 10.159 1.00 0.00 C ATOM 605 O GLY A 65 -0.526 3.098 9.988 1.00 0.00 O ATOM 0 H GLY A 65 -0.771 4.496 7.438 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.567 5.304 9.037 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -0.065 5.939 9.126 1.00 0.00 H new ATOM 609 N GLY A 66 0.799 4.362 11.332 1.00 0.00 N ATOM 610 CA GLY A 66 0.570 3.567 12.554 1.00 0.00 C ATOM 611 C GLY A 66 1.399 2.287 12.631 1.00 0.00 C ATOM 612 O GLY A 66 1.364 1.586 13.648 1.00 0.00 O ATOM 0 H GLY A 66 1.443 5.142 11.461 1.00 0.00 H new ATOM 0 HA2 GLY A 66 0.794 4.185 13.424 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -0.487 3.306 12.612 1.00 0.00 H new ATOM 616 N VAL A 67 2.151 1.982 11.558 1.00 0.00 N ATOM 617 CA VAL A 67 2.961 0.750 11.443 1.00 0.00 C ATOM 618 C VAL A 67 4.391 1.096 10.984 1.00 0.00 C ATOM 619 O VAL A 67 4.605 2.100 10.296 1.00 0.00 O ATOM 620 CB VAL A 67 2.306 -0.292 10.445 1.00 0.00 C ATOM 621 CG1 VAL A 67 0.942 -0.791 10.973 1.00 0.00 C ATOM 622 CG2 VAL A 67 2.158 0.299 9.017 1.00 0.00 C ATOM 0 H VAL A 67 2.216 2.586 10.739 1.00 0.00 H new ATOM 0 HA VAL A 67 3.000 0.286 12.429 1.00 0.00 H new ATOM 0 HB VAL A 67 2.980 -1.146 10.383 1.00 0.00 H new ATOM 0 HG11 VAL A 67 0.517 -1.504 10.267 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.081 -1.276 11.939 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.264 0.055 11.086 1.00 0.00 H new ATOM 0 HG21 VAL A 67 1.705 -0.444 8.361 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.524 1.185 9.054 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.141 0.572 8.633 1.00 0.00 H new ATOM 632 N SER A 68 5.357 0.245 11.360 1.00 0.00 N ATOM 633 CA SER A 68 6.786 0.420 11.017 1.00 0.00 C ATOM 634 C SER A 68 7.317 -0.854 10.321 1.00 0.00 C ATOM 635 O SER A 68 8.530 -1.083 10.235 1.00 0.00 O ATOM 636 CB SER A 68 7.590 0.751 12.308 1.00 0.00 C ATOM 637 OG SER A 68 8.945 1.094 12.028 1.00 0.00 O ATOM 0 H SER A 68 5.173 -0.591 11.914 1.00 0.00 H new ATOM 0 HA SER A 68 6.906 1.251 10.322 1.00 0.00 H new ATOM 0 HB2 SER A 68 7.109 1.577 12.831 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.566 -0.108 12.979 1.00 0.00 H new ATOM 0 HG SER A 68 9.317 0.458 11.382 1.00 0.00 H new ATOM 643 N ASP A 69 6.385 -1.663 9.789 1.00 0.00 N ATOM 644 CA ASP A 69 6.697 -2.948 9.138 1.00 0.00 C ATOM 645 C ASP A 69 6.789 -2.741 7.615 1.00 0.00 C ATOM 646 O ASP A 69 5.973 -3.275 6.863 1.00 0.00 O ATOM 647 CB ASP A 69 5.591 -3.990 9.493 1.00 0.00 C ATOM 648 CG ASP A 69 5.405 -4.190 11.006 1.00 0.00 C ATOM 649 OD1 ASP A 69 4.864 -3.274 11.670 1.00 0.00 O ATOM 650 OD2 ASP A 69 5.773 -5.261 11.533 1.00 0.00 O ATOM 0 H ASP A 69 5.389 -1.443 9.798 1.00 0.00 H new ATOM 0 HA ASP A 69 7.656 -3.325 9.494 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.645 -3.668 9.057 1.00 0.00 H new ATOM 0 HB3 ASP A 69 5.843 -4.947 9.036 1.00 0.00 H new ATOM 655 N ALA A 70 7.815 -1.983 7.175 1.00 0.00 N ATOM 656 CA ALA A 70 7.951 -1.540 5.766 1.00 0.00 C ATOM 657 C ALA A 70 8.117 -2.724 4.798 1.00 0.00 C ATOM 658 O ALA A 70 7.446 -2.783 3.755 1.00 0.00 O ATOM 659 CB ALA A 70 9.116 -0.544 5.609 1.00 0.00 C ATOM 0 H ALA A 70 8.570 -1.661 7.780 1.00 0.00 H new ATOM 0 HA ALA A 70 7.023 -1.033 5.503 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.193 -0.236 4.566 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.934 0.331 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.047 -1.021 5.916 1.00 0.00 H new ATOM 665 N ALA A 71 8.998 -3.665 5.173 1.00 0.00 N ATOM 666 CA ALA A 71 9.271 -4.878 4.381 1.00 0.00 C ATOM 667 C ALA A 71 8.001 -5.736 4.254 1.00 0.00 C ATOM 668 O ALA A 71 7.672 -6.213 3.166 1.00 0.00 O ATOM 669 CB ALA A 71 10.424 -5.686 5.011 1.00 0.00 C ATOM 0 H ALA A 71 9.542 -3.608 6.034 1.00 0.00 H new ATOM 0 HA ALA A 71 9.577 -4.577 3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 71 10.612 -6.578 4.414 1.00 0.00 H new ATOM 0 HB2 ALA A 71 11.324 -5.073 5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 71 10.151 -5.979 6.025 1.00 0.00 H new ATOM 675 N HIS A 72 7.268 -5.857 5.378 1.00 0.00 N ATOM 676 CA HIS A 72 6.058 -6.696 5.474 1.00 0.00 C ATOM 677 C HIS A 72 4.929 -6.151 4.587 1.00 0.00 C ATOM 678 O HIS A 72 4.301 -6.917 3.858 1.00 0.00 O ATOM 679 CB HIS A 72 5.588 -6.828 6.947 1.00 0.00 C ATOM 680 CG HIS A 72 6.529 -7.608 7.845 1.00 0.00 C ATOM 681 ND1 HIS A 72 6.096 -8.512 8.790 1.00 0.00 N ATOM 682 CD2 HIS A 72 7.882 -7.599 7.944 1.00 0.00 C ATOM 683 CE1 HIS A 72 7.136 -9.015 9.426 1.00 0.00 C ATOM 684 NE2 HIS A 72 8.229 -8.478 8.932 1.00 0.00 N ATOM 0 H HIS A 72 7.499 -5.375 6.246 1.00 0.00 H new ATOM 0 HA HIS A 72 6.317 -7.690 5.110 1.00 0.00 H new ATOM 0 HB2 HIS A 72 5.456 -5.829 7.363 1.00 0.00 H new ATOM 0 HB3 HIS A 72 4.611 -7.311 6.960 1.00 0.00 H new ATOM 0 HD2 HIS A 72 8.561 -7.005 7.350 1.00 0.00 H new ATOM 0 HE1 HIS A 72 7.096 -9.746 10.220 1.00 0.00 H new ATOM 0 HE2 HIS A 72 9.181 -8.683 9.236 1.00 0.00 H new ATOM 693 N ILE A 73 4.711 -4.821 4.635 1.00 0.00 N ATOM 694 CA ILE A 73 3.668 -4.137 3.833 1.00 0.00 C ATOM 695 C ILE A 73 3.931 -4.331 2.321 1.00 0.00 C ATOM 696 O ILE A 73 2.999 -4.584 1.547 1.00 0.00 O ATOM 697 CB ILE A 73 3.585 -2.597 4.176 1.00 0.00 C ATOM 698 CG1 ILE A 73 3.235 -2.358 5.689 1.00 0.00 C ATOM 699 CG2 ILE A 73 2.579 -1.857 3.253 1.00 0.00 C ATOM 700 CD1 ILE A 73 1.884 -2.881 6.146 1.00 0.00 C ATOM 0 H ILE A 73 5.250 -4.190 5.228 1.00 0.00 H new ATOM 0 HA ILE A 73 2.710 -4.590 4.089 1.00 0.00 H new ATOM 0 HB ILE A 73 4.575 -2.178 3.993 1.00 0.00 H new ATOM 0 HG12 ILE A 73 4.009 -2.824 6.299 1.00 0.00 H new ATOM 0 HG13 ILE A 73 3.275 -1.287 5.887 1.00 0.00 H new ATOM 0 HG21 ILE A 73 2.550 -0.801 3.520 1.00 0.00 H new ATOM 0 HG22 ILE A 73 2.894 -1.961 2.215 1.00 0.00 H new ATOM 0 HG23 ILE A 73 1.586 -2.290 3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 73 1.748 -2.662 7.205 1.00 0.00 H new ATOM 0 HD12 ILE A 73 1.094 -2.398 5.571 1.00 0.00 H new ATOM 0 HD13 ILE A 73 1.839 -3.959 5.990 1.00 0.00 H new ATOM 712 N ALA A 74 5.221 -4.239 1.938 1.00 0.00 N ATOM 713 CA ALA A 74 5.674 -4.415 0.544 1.00 0.00 C ATOM 714 C ALA A 74 5.385 -5.847 0.038 1.00 0.00 C ATOM 715 O ALA A 74 4.987 -6.037 -1.122 1.00 0.00 O ATOM 716 CB ALA A 74 7.170 -4.065 0.419 1.00 0.00 C ATOM 0 H ALA A 74 5.980 -4.040 2.590 1.00 0.00 H new ATOM 0 HA ALA A 74 5.111 -3.730 -0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 74 7.490 -4.199 -0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 74 7.327 -3.028 0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 74 7.752 -4.720 1.067 1.00 0.00 H new ATOM 722 N GLU A 75 5.548 -6.835 0.940 1.00 0.00 N ATOM 723 CA GLU A 75 5.247 -8.252 0.656 1.00 0.00 C ATOM 724 C GLU A 75 3.733 -8.480 0.447 1.00 0.00 C ATOM 725 O GLU A 75 3.345 -9.313 -0.370 1.00 0.00 O ATOM 726 CB GLU A 75 5.776 -9.150 1.803 1.00 0.00 C ATOM 727 CG GLU A 75 7.310 -9.131 1.966 1.00 0.00 C ATOM 728 CD GLU A 75 7.806 -9.903 3.201 1.00 0.00 C ATOM 729 OE1 GLU A 75 8.045 -11.128 3.098 1.00 0.00 O ATOM 730 OE2 GLU A 75 7.944 -9.298 4.286 1.00 0.00 O ATOM 0 H GLU A 75 5.892 -6.673 1.886 1.00 0.00 H new ATOM 0 HA GLU A 75 5.752 -8.523 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.319 -8.831 2.739 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.454 -10.176 1.624 1.00 0.00 H new ATOM 0 HG2 GLU A 75 7.768 -9.557 1.073 1.00 0.00 H new ATOM 0 HG3 GLU A 75 7.647 -8.097 2.034 1.00 0.00 H new ATOM 737 N ILE A 76 2.893 -7.722 1.184 1.00 0.00 N ATOM 738 CA ILE A 76 1.416 -7.848 1.123 1.00 0.00 C ATOM 739 C ILE A 76 0.872 -7.363 -0.230 1.00 0.00 C ATOM 740 O ILE A 76 0.132 -8.085 -0.904 1.00 0.00 O ATOM 741 CB ILE A 76 0.718 -7.031 2.269 1.00 0.00 C ATOM 742 CG1 ILE A 76 1.222 -7.491 3.663 1.00 0.00 C ATOM 743 CG2 ILE A 76 -0.829 -7.134 2.185 1.00 0.00 C ATOM 744 CD1 ILE A 76 0.802 -6.587 4.800 1.00 0.00 C ATOM 0 H ILE A 76 3.215 -7.007 1.836 1.00 0.00 H new ATOM 0 HA ILE A 76 1.189 -8.907 1.249 1.00 0.00 H new ATOM 0 HB ILE A 76 0.988 -5.984 2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.852 -8.498 3.857 1.00 0.00 H new ATOM 0 HG13 ILE A 76 2.310 -7.550 3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -1.277 -6.556 2.994 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -1.168 -6.740 1.227 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.130 -8.178 2.275 1.00 0.00 H new ATOM 0 HD11 ILE A 76 1.194 -6.978 5.739 1.00 0.00 H new ATOM 0 HD12 ILE A 76 1.195 -5.584 4.632 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -0.286 -6.547 4.850 1.00 0.00 H new ATOM 756 N ILE A 77 1.233 -6.122 -0.598 1.00 0.00 N ATOM 757 CA ILE A 77 0.723 -5.470 -1.821 1.00 0.00 C ATOM 758 C ILE A 77 1.177 -6.235 -3.086 1.00 0.00 C ATOM 759 O ILE A 77 0.401 -6.373 -4.043 1.00 0.00 O ATOM 760 CB ILE A 77 1.136 -3.941 -1.880 1.00 0.00 C ATOM 761 CG1 ILE A 77 0.629 -3.258 -3.195 1.00 0.00 C ATOM 762 CG2 ILE A 77 2.664 -3.752 -1.700 1.00 0.00 C ATOM 763 CD1 ILE A 77 1.060 -1.810 -3.381 1.00 0.00 C ATOM 0 H ILE A 77 1.881 -5.545 -0.062 1.00 0.00 H new ATOM 0 HA ILE A 77 -0.366 -5.505 -1.788 1.00 0.00 H new ATOM 0 HB ILE A 77 0.646 -3.445 -1.042 1.00 0.00 H new ATOM 0 HG12 ILE A 77 0.984 -3.838 -4.047 1.00 0.00 H new ATOM 0 HG13 ILE A 77 -0.460 -3.301 -3.211 1.00 0.00 H new ATOM 0 HG21 ILE A 77 2.907 -2.691 -1.746 1.00 0.00 H new ATOM 0 HG22 ILE A 77 2.969 -4.152 -0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 77 3.192 -4.280 -2.494 1.00 0.00 H new ATOM 0 HD11 ILE A 77 0.659 -1.429 -4.320 1.00 0.00 H new ATOM 0 HD12 ILE A 77 0.682 -1.209 -2.554 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.148 -1.754 -3.403 1.00 0.00 H new ATOM 775 N THR A 78 2.415 -6.781 -3.061 1.00 0.00 N ATOM 776 CA THR A 78 2.940 -7.583 -4.185 1.00 0.00 C ATOM 777 C THR A 78 2.279 -8.986 -4.221 1.00 0.00 C ATOM 778 O THR A 78 2.115 -9.571 -5.297 1.00 0.00 O ATOM 779 CB THR A 78 4.507 -7.677 -4.177 1.00 0.00 C ATOM 780 OG1 THR A 78 4.969 -8.072 -5.475 1.00 0.00 O ATOM 781 CG2 THR A 78 5.061 -8.656 -3.127 1.00 0.00 C ATOM 0 H THR A 78 3.063 -6.681 -2.280 1.00 0.00 H new ATOM 0 HA THR A 78 2.672 -7.062 -5.104 1.00 0.00 H new ATOM 0 HB THR A 78 4.874 -6.686 -3.911 1.00 0.00 H new ATOM 0 HG1 THR A 78 5.947 -8.129 -5.471 1.00 0.00 H new ATOM 0 HG21 THR A 78 6.150 -8.669 -3.180 1.00 0.00 H new ATOM 0 HG22 THR A 78 4.750 -8.337 -2.132 1.00 0.00 H new ATOM 0 HG23 THR A 78 4.677 -9.657 -3.324 1.00 0.00 H new ATOM 789 N ALA A 79 1.877 -9.503 -3.034 1.00 0.00 N ATOM 790 CA ALA A 79 1.130 -10.779 -2.915 1.00 0.00 C ATOM 791 C ALA A 79 -0.321 -10.616 -3.415 1.00 0.00 C ATOM 792 O ALA A 79 -0.972 -11.599 -3.788 1.00 0.00 O ATOM 793 CB ALA A 79 1.155 -11.287 -1.460 1.00 0.00 C ATOM 0 H ALA A 79 2.060 -9.051 -2.138 1.00 0.00 H new ATOM 0 HA ALA A 79 1.620 -11.521 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 79 0.602 -12.224 -1.392 1.00 0.00 H new ATOM 0 HB2 ALA A 79 2.187 -11.451 -1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 79 0.694 -10.545 -0.808 1.00 0.00 H new ATOM 799 N ALA A 80 -0.811 -9.358 -3.413 1.00 0.00 N ATOM 800 CA ALA A 80 -2.108 -8.989 -4.009 1.00 0.00 C ATOM 801 C ALA A 80 -1.995 -8.836 -5.547 1.00 0.00 C ATOM 802 O ALA A 80 -3.011 -8.688 -6.239 1.00 0.00 O ATOM 803 CB ALA A 80 -2.627 -7.697 -3.358 1.00 0.00 C ATOM 0 H ALA A 80 -0.315 -8.570 -2.997 1.00 0.00 H new ATOM 0 HA ALA A 80 -2.823 -9.790 -3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -3.586 -7.426 -3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.753 -7.855 -2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -1.911 -6.892 -3.525 1.00 0.00 H new ATOM 809 N GLY A 81 -0.745 -8.875 -6.058 1.00 0.00 N ATOM 810 CA GLY A 81 -0.466 -8.847 -7.498 1.00 0.00 C ATOM 811 C GLY A 81 -0.117 -7.456 -8.011 1.00 0.00 C ATOM 812 O GLY A 81 -0.293 -7.175 -9.198 1.00 0.00 O ATOM 0 H GLY A 81 0.093 -8.927 -5.479 1.00 0.00 H new ATOM 0 HA2 GLY A 81 0.359 -9.526 -7.716 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -1.336 -9.219 -8.038 1.00 0.00 H new ATOM 816 N TYR A 82 0.354 -6.568 -7.112 1.00 0.00 N ATOM 817 CA TYR A 82 0.732 -5.185 -7.466 1.00 0.00 C ATOM 818 C TYR A 82 2.158 -4.921 -6.955 1.00 0.00 C ATOM 819 O TYR A 82 2.362 -4.761 -5.748 1.00 0.00 O ATOM 820 CB TYR A 82 -0.283 -4.179 -6.840 1.00 0.00 C ATOM 821 CG TYR A 82 -1.761 -4.584 -7.020 1.00 0.00 C ATOM 822 CD1 TYR A 82 -2.361 -4.577 -8.283 1.00 0.00 C ATOM 823 CD2 TYR A 82 -2.543 -4.995 -5.933 1.00 0.00 C ATOM 824 CE1 TYR A 82 -3.669 -4.965 -8.452 1.00 0.00 C ATOM 825 CE2 TYR A 82 -3.860 -5.378 -6.100 1.00 0.00 C ATOM 826 CZ TYR A 82 -4.414 -5.363 -7.360 1.00 0.00 C ATOM 827 OH TYR A 82 -5.720 -5.754 -7.537 1.00 0.00 O ATOM 0 H TYR A 82 0.483 -6.788 -6.124 1.00 0.00 H new ATOM 0 HA TYR A 82 0.709 -5.052 -8.548 1.00 0.00 H new ATOM 0 HB2 TYR A 82 -0.071 -4.080 -5.775 1.00 0.00 H new ATOM 0 HB3 TYR A 82 -0.129 -3.197 -7.288 1.00 0.00 H new ATOM 0 HD1 TYR A 82 -1.787 -4.261 -9.141 1.00 0.00 H new ATOM 0 HD2 TYR A 82 -2.108 -5.013 -4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 82 -4.113 -4.958 -9.437 1.00 0.00 H new ATOM 0 HE2 TYR A 82 -4.450 -5.686 -5.249 1.00 0.00 H new ATOM 0 HH TYR A 82 -6.266 -4.975 -7.773 1.00 0.00 H new ATOM 837 N THR A 83 3.138 -4.883 -7.873 1.00 0.00 N ATOM 838 CA THR A 83 4.564 -4.763 -7.516 1.00 0.00 C ATOM 839 C THR A 83 4.905 -3.312 -7.091 1.00 0.00 C ATOM 840 O THR A 83 4.804 -2.399 -7.914 1.00 0.00 O ATOM 841 CB THR A 83 5.482 -5.228 -8.700 1.00 0.00 C ATOM 842 OG1 THR A 83 5.078 -4.586 -9.922 1.00 0.00 O ATOM 843 CG2 THR A 83 5.443 -6.757 -8.893 1.00 0.00 C ATOM 0 H THR A 83 2.967 -4.934 -8.877 1.00 0.00 H new ATOM 0 HA THR A 83 4.754 -5.419 -6.667 1.00 0.00 H new ATOM 0 HB THR A 83 6.503 -4.943 -8.448 1.00 0.00 H new ATOM 0 HG1 THR A 83 4.855 -3.649 -9.741 1.00 0.00 H new ATOM 0 HG21 THR A 83 6.092 -7.036 -9.723 1.00 0.00 H new ATOM 0 HG22 THR A 83 5.787 -7.248 -7.982 1.00 0.00 H new ATOM 0 HG23 THR A 83 4.422 -7.070 -9.110 1.00 0.00 H new ATOM 851 N PRO A 84 5.320 -3.078 -5.794 1.00 0.00 N ATOM 852 CA PRO A 84 5.605 -1.717 -5.264 1.00 0.00 C ATOM 853 C PRO A 84 6.977 -1.171 -5.712 1.00 0.00 C ATOM 854 O PRO A 84 7.286 0.009 -5.500 1.00 0.00 O ATOM 855 CB PRO A 84 5.542 -1.934 -3.733 1.00 0.00 C ATOM 856 CG PRO A 84 6.059 -3.331 -3.544 1.00 0.00 C ATOM 857 CD PRO A 84 5.551 -4.119 -4.744 1.00 0.00 C ATOM 0 HA PRO A 84 4.903 -0.968 -5.630 1.00 0.00 H new ATOM 0 HB2 PRO A 84 6.154 -1.206 -3.201 1.00 0.00 H new ATOM 0 HB3 PRO A 84 4.524 -1.830 -3.356 1.00 0.00 H new ATOM 0 HG2 PRO A 84 7.148 -3.344 -3.499 1.00 0.00 H new ATOM 0 HG3 PRO A 84 5.696 -3.761 -2.610 1.00 0.00 H new ATOM 0 HD2 PRO A 84 6.280 -4.860 -5.071 1.00 0.00 H new ATOM 0 HD3 PRO A 84 4.633 -4.657 -4.508 1.00 0.00 H new ATOM 865 N GLU A 85 7.780 -2.043 -6.341 1.00 0.00 N ATOM 866 CA GLU A 85 9.154 -1.744 -6.767 1.00 0.00 C ATOM 867 C GLU A 85 9.151 -1.414 -8.279 1.00 0.00 C ATOM 868 O GLU A 85 9.105 -2.351 -9.105 1.00 0.00 O ATOM 869 CB GLU A 85 10.067 -2.963 -6.445 1.00 0.00 C ATOM 870 CG GLU A 85 9.965 -3.442 -4.981 1.00 0.00 C ATOM 871 CD GLU A 85 10.691 -4.772 -4.720 1.00 0.00 C ATOM 872 OE1 GLU A 85 10.159 -5.830 -5.115 1.00 0.00 O ATOM 873 OE2 GLU A 85 11.774 -4.768 -4.101 1.00 0.00 O ATOM 874 OXT GLU A 85 9.145 -0.221 -8.638 1.00 0.00 O ATOM 0 H GLU A 85 7.486 -2.992 -6.571 1.00 0.00 H new ATOM 0 HA GLU A 85 9.546 -0.880 -6.230 1.00 0.00 H new ATOM 0 HB2 GLU A 85 9.805 -3.788 -7.107 1.00 0.00 H new ATOM 0 HB3 GLU A 85 11.102 -2.698 -6.661 1.00 0.00 H new ATOM 0 HG2 GLU A 85 10.380 -2.676 -4.326 1.00 0.00 H new ATOM 0 HG3 GLU A 85 8.914 -3.553 -4.715 1.00 0.00 H new