USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 304 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.769 K(o=0.77,f=-6.4!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 63:sc= 1.13 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0296 X(o=-0.03,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= 1.18 K(o=1.2,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 16.494 11.102 -3.960 1.00 0.56 N ATOM 46 CA LYS A 4 15.261 10.329 -4.327 1.00 0.53 C ATOM 47 C LYS A 4 14.675 9.602 -3.108 1.00 0.49 C ATOM 48 O LYS A 4 13.471 9.539 -2.934 1.00 0.47 O ATOM 49 CB LYS A 4 15.719 9.333 -5.397 1.00 0.59 C ATOM 50 CG LYS A 4 16.007 10.078 -6.708 1.00 0.63 C ATOM 51 CD LYS A 4 14.692 10.568 -7.327 1.00 0.65 C ATOM 52 CE LYS A 4 14.972 11.745 -8.270 1.00 0.69 C ATOM 53 NZ LYS A 4 14.267 12.911 -7.658 1.00 0.66 N ATOM 0 HA LYS A 4 14.468 10.982 -4.692 1.00 0.53 H new ATOM 0 HB2 LYS A 4 16.614 8.809 -5.061 1.00 0.59 H new ATOM 0 HB3 LYS A 4 14.949 8.578 -5.558 1.00 0.59 H new ATOM 0 HG2 LYS A 4 16.668 10.924 -6.519 1.00 0.63 H new ATOM 0 HG3 LYS A 4 16.524 9.419 -7.405 1.00 0.63 H new ATOM 0 HD2 LYS A 4 14.212 9.757 -7.875 1.00 0.65 H new ATOM 0 HD3 LYS A 4 14.001 10.875 -6.542 1.00 0.65 H new ATOM 0 HE2 LYS A 4 16.042 11.933 -8.358 1.00 0.69 H new ATOM 0 HE3 LYS A 4 14.600 11.542 -9.274 1.00 0.69 H new ATOM 0 HZ1 LYS A 4 14.414 13.754 -8.249 1.00 0.66 H new ATOM 0 HZ2 LYS A 4 13.249 12.706 -7.593 1.00 0.66 H new ATOM 0 HZ3 LYS A 4 14.646 13.085 -6.706 1.00 0.66 H new ATOM 67 N VAL A 5 15.517 9.065 -2.265 1.00 0.52 N ATOM 68 CA VAL A 5 15.016 8.350 -1.043 1.00 0.52 C ATOM 69 C VAL A 5 14.149 9.289 -0.196 1.00 0.47 C ATOM 70 O VAL A 5 13.078 8.925 0.258 1.00 0.46 O ATOM 71 CB VAL A 5 16.266 7.903 -0.269 1.00 0.59 C ATOM 72 CG1 VAL A 5 17.150 9.110 0.068 1.00 0.61 C ATOM 73 CG2 VAL A 5 15.835 7.222 1.031 1.00 0.64 C ATOM 0 H VAL A 5 16.532 9.088 -2.366 1.00 0.52 H new ATOM 0 HA VAL A 5 14.392 7.495 -1.303 1.00 0.52 H new ATOM 0 HB VAL A 5 16.834 7.210 -0.889 1.00 0.59 H new ATOM 0 HG11 VAL A 5 18.030 8.774 0.616 1.00 0.61 H new ATOM 0 HG12 VAL A 5 17.462 9.601 -0.854 1.00 0.61 H new ATOM 0 HG13 VAL A 5 16.587 9.813 0.682 1.00 0.61 H new ATOM 0 HG21 VAL A 5 16.718 6.903 1.585 1.00 0.64 H new ATOM 0 HG22 VAL A 5 15.261 7.924 1.636 1.00 0.64 H new ATOM 0 HG23 VAL A 5 15.218 6.354 0.800 1.00 0.64 H new ATOM 83 N GLN A 6 14.591 10.499 -0.005 1.00 0.47 N ATOM 84 CA GLN A 6 13.788 11.474 0.779 1.00 0.46 C ATOM 85 C GLN A 6 12.640 11.982 -0.095 1.00 0.40 C ATOM 86 O GLN A 6 11.564 12.290 0.384 1.00 0.38 O ATOM 87 CB GLN A 6 14.756 12.607 1.130 1.00 0.51 C ATOM 88 CG GLN A 6 14.192 13.426 2.299 1.00 0.53 C ATOM 89 CD GLN A 6 14.400 14.921 2.041 1.00 0.58 C ATOM 90 OE1 GLN A 6 13.540 15.726 2.339 1.00 0.59 O ATOM 91 NE2 GLN A 6 15.513 15.333 1.504 1.00 0.73 N ATOM 0 H GLN A 6 15.478 10.856 -0.360 1.00 0.47 H new ATOM 0 HA GLN A 6 13.351 11.043 1.680 1.00 0.46 H new ATOM 0 HB2 GLN A 6 15.730 12.197 1.397 1.00 0.51 H new ATOM 0 HB3 GLN A 6 14.908 13.250 0.263 1.00 0.51 H new ATOM 0 HG2 GLN A 6 13.130 13.214 2.423 1.00 0.53 H new ATOM 0 HG3 GLN A 6 14.685 13.137 3.227 1.00 0.53 H new ATOM 0 HE21 GLN A 6 16.237 14.660 1.252 1.00 0.73 H new ATOM 0 HE22 GLN A 6 15.660 16.328 1.335 1.00 0.73 H new ATOM 100 N TYR A 7 12.870 12.036 -1.384 1.00 0.41 N ATOM 101 CA TYR A 7 11.815 12.493 -2.336 1.00 0.39 C ATOM 102 C TYR A 7 10.592 11.575 -2.223 1.00 0.36 C ATOM 103 O TYR A 7 9.486 12.026 -1.987 1.00 0.35 O ATOM 104 CB TYR A 7 12.461 12.375 -3.724 1.00 0.42 C ATOM 105 CG TYR A 7 11.785 13.317 -4.694 1.00 0.47 C ATOM 106 CD1 TYR A 7 10.577 12.953 -5.301 1.00 0.56 C ATOM 107 CD2 TYR A 7 12.372 14.553 -4.991 1.00 0.57 C ATOM 108 CE1 TYR A 7 9.956 13.826 -6.205 1.00 0.65 C ATOM 109 CE2 TYR A 7 11.751 15.425 -5.894 1.00 0.65 C ATOM 110 CZ TYR A 7 10.544 15.061 -6.501 1.00 0.66 C ATOM 111 OH TYR A 7 9.933 15.920 -7.391 1.00 0.78 O ATOM 0 H TYR A 7 13.755 11.779 -1.820 1.00 0.41 H new ATOM 0 HA TYR A 7 11.474 13.509 -2.137 1.00 0.39 H new ATOM 0 HB2 TYR A 7 13.524 12.608 -3.660 1.00 0.42 H new ATOM 0 HB3 TYR A 7 12.381 11.350 -4.085 1.00 0.42 H new ATOM 0 HD1 TYR A 7 10.124 12.000 -5.073 1.00 0.56 H new ATOM 0 HD2 TYR A 7 13.304 14.834 -4.524 1.00 0.57 H new ATOM 0 HE1 TYR A 7 9.024 13.546 -6.673 1.00 0.65 H new ATOM 0 HE2 TYR A 7 12.204 16.379 -6.122 1.00 0.65 H new ATOM 0 HH TYR A 7 10.472 16.733 -7.483 1.00 0.78 H new ATOM 121 N LEU A 8 10.788 10.286 -2.367 1.00 0.37 N ATOM 122 CA LEU A 8 9.640 9.337 -2.247 1.00 0.37 C ATOM 123 C LEU A 8 9.150 9.284 -0.790 1.00 0.35 C ATOM 124 O LEU A 8 7.970 9.146 -0.533 1.00 0.36 O ATOM 125 CB LEU A 8 10.179 7.977 -2.725 1.00 0.43 C ATOM 126 CG LEU A 8 11.134 7.369 -1.689 1.00 0.46 C ATOM 127 CD1 LEU A 8 10.352 6.479 -0.720 1.00 0.50 C ATOM 128 CD2 LEU A 8 12.183 6.522 -2.409 1.00 0.55 C ATOM 0 H LEU A 8 11.691 9.853 -2.562 1.00 0.37 H new ATOM 0 HA LEU A 8 8.781 9.641 -2.845 1.00 0.37 H new ATOM 0 HB2 LEU A 8 9.348 7.295 -2.903 1.00 0.43 H new ATOM 0 HB3 LEU A 8 10.699 8.101 -3.675 1.00 0.43 H new ATOM 0 HG LEU A 8 11.619 8.171 -1.132 1.00 0.46 H new ATOM 0 HD11 LEU A 8 11.036 6.050 0.013 1.00 0.50 H new ATOM 0 HD12 LEU A 8 9.597 7.075 -0.207 1.00 0.50 H new ATOM 0 HD13 LEU A 8 9.865 5.677 -1.275 1.00 0.50 H new ATOM 0 HD21 LEU A 8 12.864 6.087 -1.678 1.00 0.55 H new ATOM 0 HD22 LEU A 8 11.689 5.724 -2.963 1.00 0.55 H new ATOM 0 HD23 LEU A 8 12.745 7.150 -3.101 1.00 0.55 H new ATOM 140 N THR A 9 10.043 9.418 0.164 1.00 0.35 N ATOM 141 CA THR A 9 9.618 9.397 1.600 1.00 0.36 C ATOM 142 C THR A 9 8.738 10.616 1.892 1.00 0.32 C ATOM 143 O THR A 9 7.674 10.498 2.465 1.00 0.33 O ATOM 144 CB THR A 9 10.914 9.456 2.418 1.00 0.41 C ATOM 145 OG1 THR A 9 11.686 8.290 2.166 1.00 0.46 O ATOM 146 CG2 THR A 9 10.583 9.522 3.908 1.00 0.46 C ATOM 0 H THR A 9 11.044 9.541 0.010 1.00 0.35 H new ATOM 0 HA THR A 9 9.037 8.508 1.846 1.00 0.36 H new ATOM 0 HB THR A 9 11.478 10.343 2.130 1.00 0.41 H new ATOM 0 HG1 THR A 9 11.940 8.264 1.220 1.00 0.46 H new ATOM 0 HG21 THR A 9 11.507 9.564 4.485 1.00 0.46 H new ATOM 0 HG22 THR A 9 9.989 10.413 4.110 1.00 0.46 H new ATOM 0 HG23 THR A 9 10.016 8.636 4.194 1.00 0.46 H new ATOM 154 N ARG A 10 9.170 11.785 1.485 1.00 0.31 N ATOM 155 CA ARG A 10 8.354 13.020 1.721 1.00 0.31 C ATOM 156 C ARG A 10 7.029 12.941 0.956 1.00 0.26 C ATOM 157 O ARG A 10 5.986 13.315 1.452 1.00 0.26 O ATOM 158 CB ARG A 10 9.211 14.167 1.182 1.00 0.35 C ATOM 159 CG ARG A 10 10.156 14.662 2.279 1.00 0.41 C ATOM 160 CD ARG A 10 9.656 16.003 2.818 1.00 0.51 C ATOM 161 NE ARG A 10 10.521 16.279 4.002 1.00 0.49 N ATOM 162 CZ ARG A 10 11.182 17.391 4.081 1.00 0.52 C ATOM 163 NH1 ARG A 10 12.351 17.489 3.533 1.00 0.56 N ATOM 164 NH2 ARG A 10 10.669 18.402 4.708 1.00 0.58 N ATOM 0 H ARG A 10 10.053 11.939 0.999 1.00 0.31 H new ATOM 0 HA ARG A 10 8.104 13.151 2.774 1.00 0.31 H new ATOM 0 HB2 ARG A 10 9.785 13.831 0.318 1.00 0.35 H new ATOM 0 HB3 ARG A 10 8.573 14.983 0.843 1.00 0.35 H new ATOM 0 HG2 ARG A 10 10.208 13.931 3.086 1.00 0.41 H new ATOM 0 HG3 ARG A 10 11.165 14.771 1.882 1.00 0.41 H new ATOM 0 HD2 ARG A 10 9.746 16.790 2.069 1.00 0.51 H new ATOM 0 HD3 ARG A 10 8.604 15.950 3.099 1.00 0.51 H new ATOM 0 HE ARG A 10 10.592 15.591 4.751 1.00 0.49 H new ATOM 0 HH11 ARG A 10 12.751 16.691 3.039 1.00 0.56 H new ATOM 0 HH12 ARG A 10 12.872 18.364 3.595 1.00 0.56 H new ATOM 0 HH21 ARG A 10 9.747 18.321 5.138 1.00 0.58 H new ATOM 0 HH22 ARG A 10 11.187 19.279 4.772 1.00 0.58 H new ATOM 178 N SER A 11 7.070 12.444 -0.243 1.00 0.25 N ATOM 179 CA SER A 11 5.818 12.317 -1.061 1.00 0.24 C ATOM 180 C SER A 11 4.927 11.216 -0.482 1.00 0.22 C ATOM 181 O SER A 11 3.715 11.322 -0.475 1.00 0.22 O ATOM 182 CB SER A 11 6.281 11.936 -2.464 1.00 0.28 C ATOM 183 OG SER A 11 6.059 13.032 -3.345 1.00 0.63 O ATOM 0 H SER A 11 7.919 12.115 -0.703 1.00 0.25 H new ATOM 0 HA SER A 11 5.238 13.240 -1.065 1.00 0.24 H new ATOM 0 HB2 SER A 11 7.339 11.673 -2.452 1.00 0.28 H new ATOM 0 HB3 SER A 11 5.738 11.058 -2.813 1.00 0.28 H new ATOM 0 HG SER A 11 6.357 12.792 -4.247 1.00 0.63 H new ATOM 189 N ALA A 12 5.527 10.169 0.019 1.00 0.24 N ATOM 190 CA ALA A 12 4.745 9.055 0.620 1.00 0.26 C ATOM 191 C ALA A 12 4.085 9.538 1.903 1.00 0.25 C ATOM 192 O ALA A 12 3.000 9.126 2.260 1.00 0.27 O ATOM 193 CB ALA A 12 5.780 7.980 0.924 1.00 0.31 C ATOM 0 H ALA A 12 6.539 10.039 0.036 1.00 0.24 H new ATOM 0 HA ALA A 12 3.955 8.686 -0.034 1.00 0.26 H new ATOM 0 HB1 ALA A 12 5.287 7.117 1.372 1.00 0.31 H new ATOM 0 HB2 ALA A 12 6.272 7.677 -0.000 1.00 0.31 H new ATOM 0 HB3 ALA A 12 6.522 8.375 1.618 1.00 0.31 H new ATOM 199 N ILE A 13 4.747 10.414 2.591 1.00 0.25 N ATOM 200 CA ILE A 13 4.187 10.958 3.850 1.00 0.27 C ATOM 201 C ILE A 13 3.409 12.255 3.574 1.00 0.25 C ATOM 202 O ILE A 13 2.595 12.667 4.376 1.00 0.27 O ATOM 203 CB ILE A 13 5.395 11.242 4.741 1.00 0.31 C ATOM 204 CG1 ILE A 13 4.944 11.364 6.199 1.00 0.36 C ATOM 205 CG2 ILE A 13 6.035 12.556 4.301 1.00 0.30 C ATOM 206 CD1 ILE A 13 5.034 10.000 6.883 1.00 0.56 C ATOM 0 H ILE A 13 5.663 10.781 2.333 1.00 0.25 H new ATOM 0 HA ILE A 13 3.491 10.262 4.319 1.00 0.27 H new ATOM 0 HB ILE A 13 6.114 10.427 4.654 1.00 0.31 H new ATOM 0 HG12 ILE A 13 5.569 12.086 6.724 1.00 0.36 H new ATOM 0 HG13 ILE A 13 3.921 11.737 6.243 1.00 0.36 H new ATOM 0 HG21 ILE A 13 6.899 12.769 4.931 1.00 0.30 H new ATOM 0 HG22 ILE A 13 6.354 12.475 3.262 1.00 0.30 H new ATOM 0 HG23 ILE A 13 5.309 13.364 4.396 1.00 0.30 H new ATOM 0 HD11 ILE A 13 4.712 10.091 7.920 1.00 0.56 H new ATOM 0 HD12 ILE A 13 4.390 9.290 6.364 1.00 0.56 H new ATOM 0 HD13 ILE A 13 6.064 9.645 6.853 1.00 0.56 H new ATOM 218 N ARG A 14 3.650 12.905 2.447 1.00 0.22 N ATOM 219 CA ARG A 14 2.904 14.183 2.149 1.00 0.23 C ATOM 220 C ARG A 14 1.421 13.914 2.340 1.00 0.21 C ATOM 221 O ARG A 14 0.704 14.663 2.972 1.00 0.24 O ATOM 222 CB ARG A 14 3.214 14.529 0.684 1.00 0.23 C ATOM 223 CG ARG A 14 2.094 15.416 0.109 1.00 0.24 C ATOM 224 CD ARG A 14 2.700 16.521 -0.762 1.00 0.30 C ATOM 225 NE ARG A 14 1.817 17.714 -0.542 1.00 0.33 N ATOM 226 CZ ARG A 14 0.779 17.936 -1.307 1.00 0.34 C ATOM 227 NH1 ARG A 14 0.792 17.614 -2.564 1.00 0.35 N ATOM 228 NH2 ARG A 14 -0.278 18.495 -0.812 1.00 0.36 N ATOM 0 H ARG A 14 4.318 12.612 1.734 1.00 0.22 H new ATOM 0 HA ARG A 14 3.193 15.008 2.800 1.00 0.23 H new ATOM 0 HB2 ARG A 14 4.171 15.047 0.618 1.00 0.23 H new ATOM 0 HB3 ARG A 14 3.305 13.615 0.096 1.00 0.23 H new ATOM 0 HG2 ARG A 14 1.406 14.811 -0.482 1.00 0.24 H new ATOM 0 HG3 ARG A 14 1.515 15.857 0.920 1.00 0.24 H new ATOM 0 HD2 ARG A 14 3.729 16.733 -0.472 1.00 0.30 H new ATOM 0 HD3 ARG A 14 2.718 16.231 -1.813 1.00 0.30 H new ATOM 0 HE ARG A 14 2.029 18.362 0.216 1.00 0.33 H new ATOM 0 HH11 ARG A 14 1.621 17.180 -2.971 1.00 0.35 H new ATOM 0 HH12 ARG A 14 -0.027 17.795 -3.145 1.00 0.35 H new ATOM 0 HH21 ARG A 14 -0.301 18.761 0.172 1.00 0.36 H new ATOM 0 HH22 ARG A 14 -1.089 18.669 -1.406 1.00 0.36 H new ATOM 465 N LEU A 29 -4.728 5.089 1.398 1.00 0.30 N ATOM 466 CA LEU A 29 -5.689 4.141 2.023 1.00 0.34 C ATOM 467 C LEU A 29 -6.143 3.152 0.950 1.00 0.35 C ATOM 468 O LEU A 29 -6.183 1.955 1.166 1.00 0.38 O ATOM 469 CB LEU A 29 -6.839 5.030 2.550 1.00 0.34 C ATOM 470 CG LEU A 29 -8.190 4.631 1.944 1.00 0.37 C ATOM 471 CD1 LEU A 29 -8.691 3.342 2.596 1.00 0.43 C ATOM 472 CD2 LEU A 29 -9.206 5.746 2.193 1.00 0.40 C ATOM 0 HA LEU A 29 -5.276 3.550 2.840 1.00 0.34 H new ATOM 0 HB2 LEU A 29 -6.890 4.952 3.636 1.00 0.34 H new ATOM 0 HB3 LEU A 29 -6.629 6.073 2.315 1.00 0.34 H new ATOM 0 HG LEU A 29 -8.069 4.472 0.873 1.00 0.37 H new ATOM 0 HD11 LEU A 29 -9.651 3.064 2.161 1.00 0.43 H new ATOM 0 HD12 LEU A 29 -7.970 2.543 2.424 1.00 0.43 H new ATOM 0 HD13 LEU A 29 -8.810 3.499 3.668 1.00 0.43 H new ATOM 0 HD21 LEU A 29 -10.167 5.465 1.763 1.00 0.40 H new ATOM 0 HD22 LEU A 29 -9.320 5.902 3.266 1.00 0.40 H new ATOM 0 HD23 LEU A 29 -8.856 6.668 1.728 1.00 0.40 H new ATOM 484 N GLN A 30 -6.465 3.652 -0.218 1.00 0.34 N ATOM 485 CA GLN A 30 -6.897 2.751 -1.322 1.00 0.36 C ATOM 486 C GLN A 30 -5.742 1.830 -1.722 1.00 0.37 C ATOM 487 O GLN A 30 -5.901 0.628 -1.831 1.00 0.39 O ATOM 488 CB GLN A 30 -7.289 3.675 -2.477 1.00 0.37 C ATOM 489 CG GLN A 30 -8.755 4.098 -2.321 1.00 0.40 C ATOM 490 CD GLN A 30 -8.970 5.472 -2.958 1.00 0.45 C ATOM 491 OE1 GLN A 30 -9.610 6.330 -2.383 1.00 0.46 O ATOM 492 NE2 GLN A 30 -8.467 5.722 -4.133 1.00 0.63 N ATOM 0 H GLN A 30 -6.446 4.645 -0.451 1.00 0.34 H new ATOM 0 HA GLN A 30 -7.730 2.110 -1.032 1.00 0.36 H new ATOM 0 HB2 GLN A 30 -6.645 4.554 -2.487 1.00 0.37 H new ATOM 0 HB3 GLN A 30 -7.146 3.164 -3.429 1.00 0.37 H new ATOM 0 HG2 GLN A 30 -9.407 3.363 -2.792 1.00 0.40 H new ATOM 0 HG3 GLN A 30 -9.023 4.131 -1.265 1.00 0.40 H new ATOM 0 HE21 GLN A 30 -7.929 5.006 -4.620 1.00 0.63 H new ATOM 0 HE22 GLN A 30 -8.611 6.634 -4.566 1.00 0.63 H new ATOM 501 N ASN A 31 -4.577 2.388 -1.914 1.00 0.36 N ATOM 502 CA ASN A 31 -3.386 1.563 -2.282 1.00 0.37 C ATOM 503 C ASN A 31 -3.187 0.459 -1.236 1.00 0.39 C ATOM 504 O ASN A 31 -2.945 -0.686 -1.564 1.00 0.42 O ATOM 505 CB ASN A 31 -2.212 2.551 -2.279 1.00 0.38 C ATOM 506 CG ASN A 31 -0.931 1.843 -2.718 1.00 0.41 C ATOM 507 OD1 ASN A 31 -0.084 1.545 -1.907 1.00 0.46 O ATOM 508 ND2 ASN A 31 -0.749 1.561 -3.975 1.00 0.47 N ATOM 0 H ASN A 31 -4.396 3.388 -1.831 1.00 0.36 H new ATOM 0 HA ASN A 31 -3.488 1.069 -3.248 1.00 0.37 H new ATOM 0 HB2 ASN A 31 -2.425 3.384 -2.950 1.00 0.38 H new ATOM 0 HB3 ASN A 31 -2.082 2.970 -1.281 1.00 0.38 H new ATOM 0 HD21 ASN A 31 0.105 1.090 -4.274 1.00 0.47 H new ATOM 0 HD22 ASN A 31 -1.461 1.810 -4.662 1.00 0.47 H new ATOM 515 N LEU A 32 -3.323 0.805 0.015 1.00 0.37 N ATOM 516 CA LEU A 32 -3.183 -0.188 1.108 1.00 0.40 C ATOM 517 C LEU A 32 -4.352 -1.166 1.050 1.00 0.39 C ATOM 518 O LEU A 32 -4.170 -2.357 1.136 1.00 0.42 O ATOM 519 CB LEU A 32 -3.220 0.637 2.400 1.00 0.40 C ATOM 520 CG LEU A 32 -3.107 -0.290 3.612 1.00 0.45 C ATOM 521 CD1 LEU A 32 -2.125 0.306 4.619 1.00 0.59 C ATOM 522 CD2 LEU A 32 -4.479 -0.433 4.270 1.00 0.53 C ATOM 0 H LEU A 32 -3.529 1.754 0.327 1.00 0.37 H new ATOM 0 HA LEU A 32 -2.267 -0.774 1.038 1.00 0.40 H new ATOM 0 HB2 LEU A 32 -2.403 1.358 2.405 1.00 0.40 H new ATOM 0 HB3 LEU A 32 -4.148 1.207 2.452 1.00 0.40 H new ATOM 0 HG LEU A 32 -2.751 -1.268 3.289 1.00 0.45 H new ATOM 0 HD11 LEU A 32 -2.044 -0.354 5.483 1.00 0.59 H new ATOM 0 HD12 LEU A 32 -1.146 0.414 4.152 1.00 0.59 H new ATOM 0 HD13 LEU A 32 -2.483 1.284 4.942 1.00 0.59 H new ATOM 0 HD21 LEU A 32 -4.401 -1.093 5.134 1.00 0.53 H new ATOM 0 HD22 LEU A 32 -4.832 0.547 4.592 1.00 0.53 H new ATOM 0 HD23 LEU A 32 -5.184 -0.855 3.554 1.00 0.53 H new ATOM 534 N PHE A 33 -5.547 -0.669 0.883 1.00 0.39 N ATOM 535 CA PHE A 33 -6.734 -1.577 0.801 1.00 0.41 C ATOM 536 C PHE A 33 -6.552 -2.563 -0.361 1.00 0.42 C ATOM 537 O PHE A 33 -6.757 -3.753 -0.211 1.00 0.45 O ATOM 538 CB PHE A 33 -7.933 -0.657 0.547 1.00 0.42 C ATOM 539 CG PHE A 33 -8.775 -0.564 1.797 1.00 0.49 C ATOM 540 CD1 PHE A 33 -8.297 0.130 2.915 1.00 0.53 C ATOM 541 CD2 PHE A 33 -10.035 -1.174 1.839 1.00 0.62 C ATOM 542 CE1 PHE A 33 -9.078 0.215 4.074 1.00 0.64 C ATOM 543 CE2 PHE A 33 -10.816 -1.088 2.997 1.00 0.72 C ATOM 544 CZ PHE A 33 -10.338 -0.394 4.115 1.00 0.71 C ATOM 0 H PHE A 33 -5.756 0.326 0.799 1.00 0.39 H new ATOM 0 HA PHE A 33 -6.869 -2.167 1.708 1.00 0.41 H new ATOM 0 HB2 PHE A 33 -7.588 0.335 0.255 1.00 0.42 H new ATOM 0 HB3 PHE A 33 -8.531 -1.042 -0.279 1.00 0.42 H new ATOM 0 HD1 PHE A 33 -7.325 0.600 2.883 1.00 0.53 H new ATOM 0 HD2 PHE A 33 -10.404 -1.711 0.978 1.00 0.62 H new ATOM 0 HE1 PHE A 33 -8.709 0.750 4.936 1.00 0.64 H new ATOM 0 HE2 PHE A 33 -11.788 -1.557 3.028 1.00 0.72 H new ATOM 0 HZ PHE A 33 -10.941 -0.328 5.009 1.00 0.71 H new ATOM 554 N ILE A 34 -6.149 -2.079 -1.511 1.00 0.41 N ATOM 555 CA ILE A 34 -5.936 -2.991 -2.678 1.00 0.44 C ATOM 556 C ILE A 34 -4.707 -3.883 -2.436 1.00 0.44 C ATOM 557 O ILE A 34 -4.729 -5.067 -2.720 1.00 0.46 O ATOM 558 CB ILE A 34 -5.720 -2.061 -3.878 1.00 0.49 C ATOM 559 CG1 ILE A 34 -7.059 -1.435 -4.282 1.00 0.55 C ATOM 560 CG2 ILE A 34 -5.161 -2.857 -5.063 1.00 0.54 C ATOM 561 CD1 ILE A 34 -6.875 0.066 -4.512 1.00 0.64 C ATOM 0 H ILE A 34 -5.959 -1.093 -1.692 1.00 0.41 H new ATOM 0 HA ILE A 34 -6.779 -3.663 -2.841 1.00 0.44 H new ATOM 0 HB ILE A 34 -5.012 -1.280 -3.601 1.00 0.49 H new ATOM 0 HG12 ILE A 34 -7.435 -1.909 -5.189 1.00 0.55 H new ATOM 0 HG13 ILE A 34 -7.802 -1.605 -3.502 1.00 0.55 H new ATOM 0 HG21 ILE A 34 -5.010 -2.189 -5.911 1.00 0.54 H new ATOM 0 HG22 ILE A 34 -4.209 -3.307 -4.782 1.00 0.54 H new ATOM 0 HG23 ILE A 34 -5.866 -3.641 -5.339 1.00 0.54 H new ATOM 0 HD11 ILE A 34 -7.828 0.510 -4.799 1.00 0.64 H new ATOM 0 HD12 ILE A 34 -6.519 0.534 -3.594 1.00 0.64 H new ATOM 0 HD13 ILE A 34 -6.146 0.226 -5.307 1.00 0.64 H new ATOM 573 N ASN A 35 -3.643 -3.334 -1.895 1.00 0.43 N ATOM 574 CA ASN A 35 -2.435 -4.158 -1.622 1.00 0.46 C ATOM 575 C ASN A 35 -2.720 -5.094 -0.463 1.00 0.43 C ATOM 576 O ASN A 35 -2.411 -6.269 -0.508 1.00 0.44 O ATOM 577 CB ASN A 35 -1.323 -3.170 -1.259 1.00 0.51 C ATOM 578 CG ASN A 35 -0.619 -2.712 -2.531 1.00 0.60 C ATOM 579 OD1 ASN A 35 0.256 -3.385 -3.029 1.00 0.72 O ATOM 580 ND2 ASN A 35 -0.968 -1.593 -3.087 1.00 0.70 N ATOM 0 H ASN A 35 -3.565 -2.351 -1.633 1.00 0.43 H new ATOM 0 HA ASN A 35 -2.148 -4.768 -2.479 1.00 0.46 H new ATOM 0 HB2 ASN A 35 -1.741 -2.312 -0.732 1.00 0.51 H new ATOM 0 HB3 ASN A 35 -0.609 -3.641 -0.584 1.00 0.51 H new ATOM 0 HD21 ASN A 35 -0.506 -1.282 -3.941 1.00 0.70 H new ATOM 0 HD22 ASN A 35 -1.705 -1.024 -2.670 1.00 0.70 H new ATOM 587 N PHE A 36 -3.321 -4.581 0.575 1.00 0.42 N ATOM 588 CA PHE A 36 -3.635 -5.447 1.745 1.00 0.44 C ATOM 589 C PHE A 36 -4.558 -6.595 1.317 1.00 0.41 C ATOM 590 O PHE A 36 -4.322 -7.748 1.632 1.00 0.44 O ATOM 591 CB PHE A 36 -4.331 -4.536 2.765 1.00 0.48 C ATOM 592 CG PHE A 36 -4.603 -5.309 4.034 1.00 0.63 C ATOM 593 CD1 PHE A 36 -3.584 -5.491 4.976 1.00 0.93 C ATOM 594 CD2 PHE A 36 -5.876 -5.845 4.268 1.00 0.85 C ATOM 595 CE1 PHE A 36 -3.837 -6.209 6.151 1.00 1.14 C ATOM 596 CE2 PHE A 36 -6.129 -6.563 5.443 1.00 1.08 C ATOM 597 CZ PHE A 36 -5.108 -6.745 6.384 1.00 1.14 C ATOM 0 H PHE A 36 -3.607 -3.606 0.663 1.00 0.42 H new ATOM 0 HA PHE A 36 -2.739 -5.900 2.169 1.00 0.44 H new ATOM 0 HB2 PHE A 36 -3.704 -3.671 2.982 1.00 0.48 H new ATOM 0 HB3 PHE A 36 -5.265 -4.157 2.351 1.00 0.48 H new ATOM 0 HD1 PHE A 36 -2.603 -5.078 4.797 1.00 0.93 H new ATOM 0 HD2 PHE A 36 -6.663 -5.704 3.542 1.00 0.85 H new ATOM 0 HE1 PHE A 36 -3.051 -6.349 6.878 1.00 1.14 H new ATOM 0 HE2 PHE A 36 -7.110 -6.976 5.623 1.00 1.08 H new ATOM 0 HZ PHE A 36 -5.302 -7.300 7.290 1.00 1.14 H new ATOM 607 N ALA A 37 -5.595 -6.283 0.589 1.00 0.40 N ATOM 608 CA ALA A 37 -6.543 -7.336 0.118 1.00 0.43 C ATOM 609 C ALA A 37 -5.825 -8.336 -0.801 1.00 0.39 C ATOM 610 O ALA A 37 -5.933 -9.537 -0.623 1.00 0.41 O ATOM 611 CB ALA A 37 -7.631 -6.578 -0.649 1.00 0.50 C ATOM 0 H ALA A 37 -5.829 -5.334 0.297 1.00 0.40 H new ATOM 0 HA ALA A 37 -6.956 -7.915 0.944 1.00 0.43 H new ATOM 0 HB1 ALA A 37 -8.369 -7.285 -1.028 1.00 0.50 H new ATOM 0 HB2 ALA A 37 -8.119 -5.868 0.018 1.00 0.50 H new ATOM 0 HB3 ALA A 37 -7.181 -6.041 -1.484 1.00 0.50 H new ATOM 617 N LEU A 38 -5.091 -7.856 -1.780 1.00 0.40 N ATOM 618 CA LEU A 38 -4.372 -8.792 -2.700 1.00 0.43 C ATOM 619 C LEU A 38 -3.315 -9.595 -1.924 1.00 0.39 C ATOM 620 O LEU A 38 -3.135 -10.774 -2.159 1.00 0.40 O ATOM 621 CB LEU A 38 -3.759 -7.902 -3.805 1.00 0.55 C ATOM 622 CG LEU A 38 -2.277 -7.597 -3.531 1.00 0.59 C ATOM 623 CD1 LEU A 38 -1.411 -8.771 -3.992 1.00 0.65 C ATOM 624 CD2 LEU A 38 -1.870 -6.344 -4.310 1.00 0.73 C ATOM 0 H LEU A 38 -4.961 -6.864 -1.979 1.00 0.40 H new ATOM 0 HA LEU A 38 -5.034 -9.536 -3.143 1.00 0.43 H new ATOM 0 HB2 LEU A 38 -3.856 -8.400 -4.770 1.00 0.55 H new ATOM 0 HB3 LEU A 38 -4.317 -6.968 -3.871 1.00 0.55 H new ATOM 0 HG LEU A 38 -2.134 -7.438 -2.462 1.00 0.59 H new ATOM 0 HD11 LEU A 38 -0.362 -8.549 -3.795 1.00 0.65 H new ATOM 0 HD12 LEU A 38 -1.699 -9.671 -3.449 1.00 0.65 H new ATOM 0 HD13 LEU A 38 -1.554 -8.931 -5.061 1.00 0.65 H new ATOM 0 HD21 LEU A 38 -0.820 -6.122 -4.120 1.00 0.73 H new ATOM 0 HD22 LEU A 38 -2.017 -6.515 -5.376 1.00 0.73 H new ATOM 0 HD23 LEU A 38 -2.482 -5.501 -3.989 1.00 0.73 H new ATOM 636 N ILE A 39 -2.638 -8.983 -0.983 1.00 0.41 N ATOM 637 CA ILE A 39 -1.626 -9.745 -0.189 1.00 0.46 C ATOM 638 C ILE A 39 -2.352 -10.796 0.658 1.00 0.42 C ATOM 639 O ILE A 39 -1.948 -11.943 0.717 1.00 0.44 O ATOM 640 CB ILE A 39 -0.929 -8.699 0.694 1.00 0.57 C ATOM 641 CG1 ILE A 39 0.041 -7.870 -0.162 1.00 0.68 C ATOM 642 CG2 ILE A 39 -0.152 -9.396 1.815 1.00 0.69 C ATOM 643 CD1 ILE A 39 1.195 -8.749 -0.656 1.00 0.81 C ATOM 0 H ILE A 39 -2.741 -8.000 -0.733 1.00 0.41 H new ATOM 0 HA ILE A 39 -0.901 -10.271 -0.810 1.00 0.46 H new ATOM 0 HB ILE A 39 -1.681 -8.044 1.133 1.00 0.57 H new ATOM 0 HG12 ILE A 39 -0.489 -7.441 -1.013 1.00 0.68 H new ATOM 0 HG13 ILE A 39 0.433 -7.038 0.422 1.00 0.68 H new ATOM 0 HG21 ILE A 39 0.339 -8.648 2.437 1.00 0.69 H new ATOM 0 HG22 ILE A 39 -0.840 -9.980 2.426 1.00 0.69 H new ATOM 0 HG23 ILE A 39 0.598 -10.057 1.381 1.00 0.69 H new ATOM 0 HD11 ILE A 39 1.875 -8.150 -1.261 1.00 0.81 H new ATOM 0 HD12 ILE A 39 1.734 -9.157 0.199 1.00 0.81 H new ATOM 0 HD13 ILE A 39 0.798 -9.566 -1.258 1.00 0.81 H new ATOM 655 N LEU A 40 -3.440 -10.418 1.288 1.00 0.40 N ATOM 656 CA LEU A 40 -4.213 -11.397 2.107 1.00 0.46 C ATOM 657 C LEU A 40 -4.755 -12.517 1.211 1.00 0.39 C ATOM 658 O LEU A 40 -4.617 -13.688 1.522 1.00 0.42 O ATOM 659 CB LEU A 40 -5.364 -10.592 2.730 1.00 0.56 C ATOM 660 CG LEU A 40 -5.147 -10.453 4.242 1.00 0.75 C ATOM 661 CD1 LEU A 40 -5.234 -11.830 4.903 1.00 0.89 C ATOM 662 CD2 LEU A 40 -3.767 -9.848 4.510 1.00 0.81 C ATOM 0 H LEU A 40 -3.823 -9.473 1.268 1.00 0.40 H new ATOM 0 HA LEU A 40 -3.598 -11.870 2.873 1.00 0.46 H new ATOM 0 HB2 LEU A 40 -5.420 -9.605 2.270 1.00 0.56 H new ATOM 0 HB3 LEU A 40 -6.314 -11.089 2.535 1.00 0.56 H new ATOM 0 HG LEU A 40 -5.917 -9.802 4.656 1.00 0.75 H new ATOM 0 HD11 LEU A 40 -5.079 -11.728 5.977 1.00 0.89 H new ATOM 0 HD12 LEU A 40 -6.218 -12.261 4.717 1.00 0.89 H new ATOM 0 HD13 LEU A 40 -4.467 -12.483 4.486 1.00 0.89 H new ATOM 0 HD21 LEU A 40 -3.615 -9.750 5.585 1.00 0.81 H new ATOM 0 HD22 LEU A 40 -2.998 -10.497 4.092 1.00 0.81 H new ATOM 0 HD23 LEU A 40 -3.704 -8.865 4.044 1.00 0.81 H new ATOM 674 N ILE A 41 -5.359 -12.176 0.093 1.00 0.36 N ATOM 675 CA ILE A 41 -5.893 -13.241 -0.814 1.00 0.38 C ATOM 676 C ILE A 41 -4.731 -14.092 -1.355 1.00 0.31 C ATOM 677 O ILE A 41 -4.822 -15.303 -1.416 1.00 0.33 O ATOM 678 CB ILE A 41 -6.656 -12.493 -1.926 1.00 0.48 C ATOM 679 CG1 ILE A 41 -7.879 -13.320 -2.345 1.00 0.63 C ATOM 680 CG2 ILE A 41 -5.763 -12.249 -3.147 1.00 0.50 C ATOM 681 CD1 ILE A 41 -7.431 -14.655 -2.952 1.00 0.65 C ATOM 0 H ILE A 41 -5.503 -11.218 -0.226 1.00 0.36 H new ATOM 0 HA ILE A 41 -6.561 -13.938 -0.308 1.00 0.38 H new ATOM 0 HB ILE A 41 -6.970 -11.525 -1.536 1.00 0.48 H new ATOM 0 HG12 ILE A 41 -8.518 -13.501 -1.481 1.00 0.63 H new ATOM 0 HG13 ILE A 41 -8.473 -12.763 -3.070 1.00 0.63 H new ATOM 0 HG21 ILE A 41 -6.330 -11.720 -3.913 1.00 0.50 H new ATOM 0 HG22 ILE A 41 -4.902 -11.649 -2.854 1.00 0.50 H new ATOM 0 HG23 ILE A 41 -5.421 -13.205 -3.544 1.00 0.50 H new ATOM 0 HD11 ILE A 41 -8.307 -15.233 -3.246 1.00 0.65 H new ATOM 0 HD12 ILE A 41 -6.810 -14.466 -3.828 1.00 0.65 H new ATOM 0 HD13 ILE A 41 -6.857 -15.216 -2.214 1.00 0.65 H new ATOM 693 N PHE A 42 -3.629 -13.474 -1.711 1.00 0.30 N ATOM 694 CA PHE A 42 -2.454 -14.253 -2.207 1.00 0.37 C ATOM 695 C PHE A 42 -1.916 -15.149 -1.080 1.00 0.34 C ATOM 696 O PHE A 42 -1.484 -16.265 -1.308 1.00 0.37 O ATOM 697 CB PHE A 42 -1.417 -13.196 -2.605 1.00 0.51 C ATOM 698 CG PHE A 42 -0.232 -13.864 -3.259 1.00 0.97 C ATOM 699 CD1 PHE A 42 -0.315 -14.289 -4.591 1.00 1.43 C ATOM 700 CD2 PHE A 42 0.950 -14.060 -2.534 1.00 1.55 C ATOM 701 CE1 PHE A 42 0.784 -14.910 -5.197 1.00 2.05 C ATOM 702 CE2 PHE A 42 2.049 -14.680 -3.141 1.00 2.14 C ATOM 703 CZ PHE A 42 1.966 -15.105 -4.472 1.00 2.30 C ATOM 0 H PHE A 42 -3.495 -12.463 -1.679 1.00 0.30 H new ATOM 0 HA PHE A 42 -2.703 -14.905 -3.044 1.00 0.37 H new ATOM 0 HB2 PHE A 42 -1.863 -12.475 -3.290 1.00 0.51 H new ATOM 0 HB3 PHE A 42 -1.093 -12.641 -1.724 1.00 0.51 H new ATOM 0 HD1 PHE A 42 -1.226 -14.138 -5.150 1.00 1.43 H new ATOM 0 HD2 PHE A 42 1.014 -13.733 -1.507 1.00 1.55 H new ATOM 0 HE1 PHE A 42 0.720 -15.239 -6.224 1.00 2.05 H new ATOM 0 HE2 PHE A 42 2.961 -14.830 -2.582 1.00 2.14 H new ATOM 0 HZ PHE A 42 2.814 -15.583 -4.940 1.00 2.30 H new ATOM 713 N LEU A 43 -1.972 -14.670 0.140 1.00 0.37 N ATOM 714 CA LEU A 43 -1.496 -15.478 1.298 1.00 0.49 C ATOM 715 C LEU A 43 -2.515 -16.576 1.576 1.00 0.45 C ATOM 716 O LEU A 43 -2.181 -17.744 1.652 1.00 0.48 O ATOM 717 CB LEU A 43 -1.417 -14.497 2.471 1.00 0.62 C ATOM 718 CG LEU A 43 -0.044 -13.829 2.485 1.00 0.78 C ATOM 719 CD1 LEU A 43 -0.088 -12.595 3.386 1.00 0.86 C ATOM 720 CD2 LEU A 43 0.994 -14.815 3.024 1.00 1.02 C ATOM 0 H LEU A 43 -2.331 -13.746 0.381 1.00 0.37 H new ATOM 0 HA LEU A 43 -0.531 -15.954 1.121 1.00 0.49 H new ATOM 0 HB2 LEU A 43 -2.199 -13.743 2.382 1.00 0.62 H new ATOM 0 HB3 LEU A 43 -1.587 -15.023 3.411 1.00 0.62 H new ATOM 0 HG LEU A 43 0.227 -13.531 1.472 1.00 0.78 H new ATOM 0 HD11 LEU A 43 0.892 -12.117 3.397 1.00 0.86 H new ATOM 0 HD12 LEU A 43 -0.830 -11.893 3.005 1.00 0.86 H new ATOM 0 HD13 LEU A 43 -0.357 -12.894 4.399 1.00 0.86 H new ATOM 0 HD21 LEU A 43 1.975 -14.340 3.035 1.00 1.02 H new ATOM 0 HD22 LEU A 43 0.723 -15.111 4.037 1.00 1.02 H new ATOM 0 HD23 LEU A 43 1.025 -15.697 2.384 1.00 1.02 H new ATOM 732 N LEU A 44 -3.766 -16.212 1.678 1.00 0.44 N ATOM 733 CA LEU A 44 -4.818 -17.237 1.895 1.00 0.52 C ATOM 734 C LEU A 44 -4.768 -18.229 0.728 1.00 0.42 C ATOM 735 O LEU A 44 -5.003 -19.411 0.895 1.00 0.49 O ATOM 736 CB LEU A 44 -6.143 -16.464 1.907 1.00 0.63 C ATOM 737 CG LEU A 44 -6.306 -15.733 3.243 1.00 0.78 C ATOM 738 CD1 LEU A 44 -7.342 -14.618 3.096 1.00 0.85 C ATOM 739 CD2 LEU A 44 -6.782 -16.721 4.308 1.00 1.01 C ATOM 0 H LEU A 44 -4.100 -15.250 1.620 1.00 0.44 H new ATOM 0 HA LEU A 44 -4.692 -17.799 2.820 1.00 0.52 H new ATOM 0 HB2 LEU A 44 -6.164 -15.748 1.085 1.00 0.63 H new ATOM 0 HB3 LEU A 44 -6.976 -17.150 1.753 1.00 0.63 H new ATOM 0 HG LEU A 44 -5.348 -15.305 3.538 1.00 0.78 H new ATOM 0 HD11 LEU A 44 -7.456 -14.100 4.048 1.00 0.85 H new ATOM 0 HD12 LEU A 44 -7.010 -13.911 2.335 1.00 0.85 H new ATOM 0 HD13 LEU A 44 -8.299 -15.047 2.800 1.00 0.85 H new ATOM 0 HD21 LEU A 44 -6.898 -16.202 5.260 1.00 1.01 H new ATOM 0 HD22 LEU A 44 -7.739 -17.147 4.007 1.00 1.01 H new ATOM 0 HD23 LEU A 44 -6.048 -17.519 4.418 1.00 1.01 H new ATOM 751 N LEU A 45 -4.436 -17.752 -0.453 1.00 0.32 N ATOM 752 CA LEU A 45 -4.349 -18.667 -1.628 1.00 0.35 C ATOM 753 C LEU A 45 -3.110 -19.554 -1.517 1.00 0.30 C ATOM 754 O LEU A 45 -3.191 -20.761 -1.659 1.00 0.35 O ATOM 755 CB LEU A 45 -4.257 -17.752 -2.853 1.00 0.44 C ATOM 756 CG LEU A 45 -4.342 -18.593 -4.129 1.00 0.63 C ATOM 757 CD1 LEU A 45 -5.384 -17.989 -5.071 1.00 0.85 C ATOM 758 CD2 LEU A 45 -2.979 -18.605 -4.824 1.00 0.75 C ATOM 0 H LEU A 45 -4.224 -16.773 -0.647 1.00 0.32 H new ATOM 0 HA LEU A 45 -5.209 -19.334 -1.692 1.00 0.35 H new ATOM 0 HB2 LEU A 45 -5.064 -17.019 -2.834 1.00 0.44 H new ATOM 0 HB3 LEU A 45 -3.320 -17.195 -2.834 1.00 0.44 H new ATOM 0 HG LEU A 45 -4.630 -19.612 -3.871 1.00 0.63 H new ATOM 0 HD11 LEU A 45 -5.444 -18.588 -5.979 1.00 0.85 H new ATOM 0 HD12 LEU A 45 -6.356 -17.978 -4.579 1.00 0.85 H new ATOM 0 HD13 LEU A 45 -5.095 -16.970 -5.327 1.00 0.85 H new ATOM 0 HD21 LEU A 45 -3.039 -19.204 -5.733 1.00 0.75 H new ATOM 0 HD22 LEU A 45 -2.692 -17.585 -5.080 1.00 0.75 H new ATOM 0 HD23 LEU A 45 -2.233 -19.035 -4.155 1.00 0.75 H new ATOM 770 N ILE A 46 -1.972 -18.977 -1.238 1.00 0.32 N ATOM 771 CA ILE A 46 -0.734 -19.808 -1.091 1.00 0.44 C ATOM 772 C ILE A 46 -0.907 -20.758 0.104 1.00 0.45 C ATOM 773 O ILE A 46 -0.504 -21.905 0.060 1.00 0.51 O ATOM 774 CB ILE A 46 0.427 -18.813 -0.891 1.00 0.60 C ATOM 775 CG1 ILE A 46 1.704 -19.405 -1.492 1.00 0.77 C ATOM 776 CG2 ILE A 46 0.665 -18.529 0.598 1.00 0.69 C ATOM 777 CD1 ILE A 46 2.432 -18.330 -2.299 1.00 1.07 C ATOM 0 H ILE A 46 -1.843 -17.974 -1.106 1.00 0.32 H new ATOM 0 HA ILE A 46 -0.534 -20.433 -1.961 1.00 0.44 H new ATOM 0 HB ILE A 46 0.166 -17.878 -1.386 1.00 0.60 H new ATOM 0 HG12 ILE A 46 2.351 -19.781 -0.700 1.00 0.77 H new ATOM 0 HG13 ILE A 46 1.459 -20.252 -2.132 1.00 0.77 H new ATOM 0 HG21 ILE A 46 1.489 -17.824 0.707 1.00 0.69 H new ATOM 0 HG22 ILE A 46 -0.237 -18.102 1.036 1.00 0.69 H new ATOM 0 HG23 ILE A 46 0.912 -19.459 1.111 1.00 0.69 H new ATOM 0 HD11 ILE A 46 3.342 -18.750 -2.728 1.00 1.07 H new ATOM 0 HD12 ILE A 46 1.784 -17.975 -3.100 1.00 1.07 H new ATOM 0 HD13 ILE A 46 2.690 -17.497 -1.645 1.00 1.07 H new ATOM 789 N ALA A 47 -1.540 -20.293 1.159 1.00 0.47 N ATOM 790 CA ALA A 47 -1.778 -21.168 2.343 1.00 0.62 C ATOM 791 C ALA A 47 -2.659 -22.359 1.935 1.00 0.57 C ATOM 792 O ALA A 47 -2.397 -23.488 2.308 1.00 0.65 O ATOM 793 CB ALA A 47 -2.497 -20.279 3.361 1.00 0.74 C ATOM 0 H ALA A 47 -1.900 -19.343 1.246 1.00 0.47 H new ATOM 0 HA ALA A 47 -0.856 -21.578 2.755 1.00 0.62 H new ATOM 0 HB1 ALA A 47 -2.707 -20.855 4.263 1.00 0.74 H new ATOM 0 HB2 ALA A 47 -1.864 -19.428 3.613 1.00 0.74 H new ATOM 0 HB3 ALA A 47 -3.433 -19.920 2.934 1.00 0.74 H new ATOM 799 N ILE A 48 -3.690 -22.119 1.155 1.00 0.51 N ATOM 800 CA ILE A 48 -4.573 -23.242 0.708 1.00 0.60 C ATOM 801 C ILE A 48 -3.751 -24.242 -0.119 1.00 0.52 C ATOM 802 O ILE A 48 -3.854 -25.443 0.061 1.00 0.60 O ATOM 803 CB ILE A 48 -5.665 -22.584 -0.148 1.00 0.67 C ATOM 804 CG1 ILE A 48 -6.682 -21.889 0.762 1.00 0.82 C ATOM 805 CG2 ILE A 48 -6.390 -23.647 -0.979 1.00 0.81 C ATOM 806 CD1 ILE A 48 -7.509 -20.894 -0.058 1.00 0.91 C ATOM 0 H ILE A 48 -3.956 -21.196 0.811 1.00 0.51 H new ATOM 0 HA ILE A 48 -5.006 -23.794 1.542 1.00 0.60 H new ATOM 0 HB ILE A 48 -5.200 -21.855 -0.812 1.00 0.67 H new ATOM 0 HG12 ILE A 48 -7.337 -22.628 1.224 1.00 0.82 H new ATOM 0 HG13 ILE A 48 -6.167 -21.370 1.570 1.00 0.82 H new ATOM 0 HG21 ILE A 48 -7.163 -23.172 -1.583 1.00 0.81 H new ATOM 0 HG22 ILE A 48 -5.676 -24.148 -1.632 1.00 0.81 H new ATOM 0 HG23 ILE A 48 -6.848 -24.379 -0.314 1.00 0.81 H new ATOM 0 HD11 ILE A 48 -8.232 -20.400 0.591 1.00 0.91 H new ATOM 0 HD12 ILE A 48 -6.848 -20.148 -0.499 1.00 0.91 H new ATOM 0 HD13 ILE A 48 -8.036 -21.425 -0.851 1.00 0.91 H new ATOM 818 N ILE A 49 -2.924 -23.752 -1.010 1.00 0.45 N ATOM 819 CA ILE A 49 -2.078 -24.664 -1.842 1.00 0.52 C ATOM 820 C ILE A 49 -1.133 -25.473 -0.949 1.00 0.54 C ATOM 821 O ILE A 49 -0.861 -26.627 -1.211 1.00 0.62 O ATOM 822 CB ILE A 49 -1.278 -23.748 -2.770 1.00 0.59 C ATOM 823 CG1 ILE A 49 -2.228 -22.996 -3.707 1.00 0.66 C ATOM 824 CG2 ILE A 49 -0.306 -24.582 -3.610 1.00 0.77 C ATOM 825 CD1 ILE A 49 -1.496 -21.805 -4.327 1.00 0.78 C ATOM 0 H ILE A 49 -2.798 -22.757 -1.197 1.00 0.45 H new ATOM 0 HA ILE A 49 -2.682 -25.378 -2.401 1.00 0.52 H new ATOM 0 HB ILE A 49 -0.721 -23.034 -2.164 1.00 0.59 H new ATOM 0 HG12 ILE A 49 -2.587 -23.664 -4.490 1.00 0.66 H new ATOM 0 HG13 ILE A 49 -3.103 -22.652 -3.155 1.00 0.66 H new ATOM 0 HG21 ILE A 49 0.261 -23.925 -4.269 1.00 0.77 H new ATOM 0 HG22 ILE A 49 0.380 -25.115 -2.951 1.00 0.77 H new ATOM 0 HG23 ILE A 49 -0.866 -25.300 -4.208 1.00 0.77 H new ATOM 0 HD11 ILE A 49 -2.172 -21.270 -4.994 1.00 0.78 H new ATOM 0 HD12 ILE A 49 -1.159 -21.134 -3.537 1.00 0.78 H new ATOM 0 HD13 ILE A 49 -0.635 -22.161 -4.893 1.00 0.78 H new