USER MOD reduce.3.24.130724 H: found=0, std=0, add=396, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 394 hydrogens (9 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 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= -4.19! (180deg=-4.46!) USER MOD Single : A 10 LYS NZ :NH3+ -163:sc= -0.0128 (180deg=-0.169) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot -55:sc= 1.36 USER MOD Single : A 21 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0919) USER MOD Single : A 22 GLN : amide:sc= -0.619 K(o=-0.62,f=-1.3) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0499 X(o=-0.05,f=-0.2) USER MOD Single : A 34 ASN : amide:sc= -1.48 K(o=-1.5,f=-0.61) USER MOD Single : A 35 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.149) USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.0216 (180deg=-0.246) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.945 X(o=-0.94,f=-0.96) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 2.428 0.881 0.417 1.00 33.51 N HETATM 2 CN FME A 1 1.917 1.951 1.134 1.00 61.31 C HETATM 3 O1 FME A 1 1.716 3.045 0.662 1.00 74.44 O HETATM 4 CA FME A 1 2.486 1.039 -1.056 1.00 74.54 C HETATM 5 CB FME A 1 1.108 1.405 -1.655 1.00 0.21 C HETATM 6 CG FME A 1 0.922 1.003 -3.130 1.00 54.01 C HETATM 7 SD FME A 1 -0.725 1.556 -3.691 1.00 23.23 S HETATM 8 CE FME A 1 -1.164 0.090 -4.666 1.00 72.32 C HETATM 9 C FME A 1 3.641 1.925 -1.517 1.00 45.14 C HETATM 10 O FME A 1 3.742 3.098 -1.161 1.00 2.20 O HETATM 0 HG3 FME A 1 1.701 1.454 -3.745 1.00 54.01 H new HETATM 0 HG2 FME A 1 1.015 -0.077 -3.241 1.00 54.01 H new HETATM 0 HE3 FME A 1 -2.153 0.226 -5.103 1.00 72.32 H new HETATM 0 HE2 FME A 1 -0.432 -0.050 -5.462 1.00 72.32 H new HETATM 0 HE1 FME A 1 -1.171 -0.788 -4.020 1.00 72.32 H new HETATM 0 HCN FME A 1 1.682 1.797 2.187 1.00 61.31 H new HETATM 0 HB3 FME A 1 0.330 0.926 -1.061 1.00 0.21 H new HETATM 0 HB2 FME A 1 0.962 2.481 -1.564 1.00 0.21 H new HETATM 0 HA FME A 1 2.725 0.061 -1.475 1.00 74.54 H new HETATM 0 H FME A 1 2.748 0.029 0.878 1.00 33.51 H new ATOM 20 N GLY A 2 4.506 1.343 -2.343 1.00 40.33 N ATOM 21 CA GLY A 2 5.636 2.082 -2.876 1.00 11.45 C ATOM 22 C GLY A 2 6.732 2.284 -1.849 1.00 4.04 C ATOM 23 O GLY A 2 7.359 3.342 -1.800 1.00 22.14 O ATOM 0 H GLY A 2 4.444 0.373 -2.652 1.00 40.33 H new ATOM 0 HA2 GLY A 2 6.042 1.549 -3.736 1.00 11.45 H new ATOM 0 HA3 GLY A 2 5.295 3.053 -3.235 1.00 11.45 H new ATOM 27 N ALA A 3 6.964 1.267 -1.025 1.00 12.12 N ATOM 28 CA ALA A 3 7.992 1.338 0.006 1.00 61.52 C ATOM 29 C ALA A 3 9.368 1.577 -0.607 1.00 31.40 C ATOM 30 O ALA A 3 10.069 2.517 -0.233 1.00 41.31 O ATOM 31 CB ALA A 3 7.996 0.062 0.835 1.00 1.14 C ATOM 0 H ALA A 3 6.454 0.384 -1.052 1.00 12.12 H new ATOM 0 HA ALA A 3 7.762 2.181 0.657 1.00 61.52 H new ATOM 0 HB1 ALA A 3 8.768 0.128 1.601 1.00 1.14 H new ATOM 0 HB2 ALA A 3 7.023 -0.066 1.310 1.00 1.14 H new ATOM 0 HB3 ALA A 3 8.199 -0.792 0.188 1.00 1.14 H new ATOM 37 N ILE A 4 9.748 0.720 -1.549 1.00 20.34 N ATOM 38 CA ILE A 4 11.040 0.839 -2.213 1.00 21.12 C ATOM 39 C ILE A 4 10.937 1.702 -3.466 1.00 35.22 C ATOM 40 O ILE A 4 11.880 2.405 -3.827 1.00 72.55 O ATOM 41 CB ILE A 4 11.604 -0.541 -2.599 1.00 21.23 C ATOM 42 CG1 ILE A 4 11.505 -1.506 -1.415 1.00 43.12 C ATOM 43 CG2 ILE A 4 13.047 -0.412 -3.065 1.00 34.30 C ATOM 44 CD1 ILE A 4 12.202 -1.007 -0.169 1.00 3.31 C ATOM 0 H ILE A 4 9.180 -0.064 -1.869 1.00 20.34 H new ATOM 0 HA ILE A 4 11.717 1.313 -1.503 1.00 21.12 H new ATOM 0 HB ILE A 4 11.012 -0.942 -3.421 1.00 21.23 H new ATOM 0 HG12 ILE A 4 10.454 -1.682 -1.187 1.00 43.12 H new ATOM 0 HG13 ILE A 4 11.934 -2.466 -1.702 1.00 43.12 H new ATOM 0 HG21 ILE A 4 13.432 -1.396 -3.334 1.00 34.30 H new ATOM 0 HG22 ILE A 4 13.092 0.245 -3.933 1.00 34.30 H new ATOM 0 HG23 ILE A 4 13.653 0.007 -2.261 1.00 34.30 H new ATOM 0 HD11 ILE A 4 12.091 -1.741 0.629 1.00 3.31 H new ATOM 0 HD12 ILE A 4 13.261 -0.857 -0.380 1.00 3.31 H new ATOM 0 HD13 ILE A 4 11.757 -0.062 0.143 1.00 3.31 H new ATOM 56 N ALA A 5 9.783 1.645 -4.123 1.00 60.44 N ATOM 57 CA ALA A 5 9.554 2.424 -5.334 1.00 23.31 C ATOM 58 C ALA A 5 9.709 3.916 -5.063 1.00 54.43 C ATOM 59 O ALA A 5 9.934 4.705 -5.982 1.00 20.41 O ATOM 60 CB ALA A 5 8.173 2.128 -5.899 1.00 31.22 C ATOM 0 H ALA A 5 8.992 1.068 -3.837 1.00 60.44 H new ATOM 0 HA ALA A 5 10.304 2.135 -6.070 1.00 23.31 H new ATOM 0 HB1 ALA A 5 8.016 2.717 -6.803 1.00 31.22 H new ATOM 0 HB2 ALA A 5 8.098 1.067 -6.139 1.00 31.22 H new ATOM 0 HB3 ALA A 5 7.414 2.388 -5.161 1.00 31.22 H new ATOM 66 N LYS A 6 9.585 4.299 -3.797 1.00 2.31 N ATOM 67 CA LYS A 6 9.711 5.698 -3.404 1.00 64.31 C ATOM 68 C LYS A 6 11.145 6.186 -3.583 1.00 24.21 C ATOM 69 O LYS A 6 11.379 7.343 -3.935 1.00 11.03 O ATOM 70 CB LYS A 6 9.277 5.881 -1.948 1.00 52.23 C ATOM 71 CG LYS A 6 9.615 7.249 -1.380 1.00 72.33 C ATOM 72 CD LYS A 6 8.899 8.358 -2.133 1.00 61.31 C ATOM 73 CE LYS A 6 9.211 9.724 -1.542 1.00 61.10 C ATOM 74 NZ LYS A 6 8.955 9.766 -0.076 1.00 34.43 N ATOM 0 H LYS A 6 9.397 3.660 -3.025 1.00 2.31 H new ATOM 0 HA LYS A 6 9.061 6.290 -4.048 1.00 64.31 H new ATOM 0 HB2 LYS A 6 8.201 5.723 -1.876 1.00 52.23 H new ATOM 0 HB3 LYS A 6 9.754 5.115 -1.336 1.00 52.23 H new ATOM 0 HG2 LYS A 6 9.337 7.285 -0.327 1.00 72.33 H new ATOM 0 HG3 LYS A 6 10.692 7.409 -1.432 1.00 72.33 H new ATOM 0 HD2 LYS A 6 9.196 8.338 -3.182 1.00 61.31 H new ATOM 0 HD3 LYS A 6 7.823 8.184 -2.103 1.00 61.31 H new ATOM 0 HE2 LYS A 6 10.254 9.974 -1.736 1.00 61.10 H new ATOM 0 HE3 LYS A 6 8.604 10.482 -2.038 1.00 61.10 H new ATOM 0 HZ1 LYS A 6 9.098 10.735 0.274 1.00 34.43 H new ATOM 0 HZ2 LYS A 6 7.976 9.470 0.114 1.00 34.43 H new ATOM 0 HZ3 LYS A 6 9.612 9.122 0.410 1.00 34.43 H new ATOM 88 N LEU A 7 12.102 5.297 -3.340 1.00 45.21 N ATOM 89 CA LEU A 7 13.515 5.637 -3.476 1.00 14.20 C ATOM 90 C LEU A 7 13.935 5.641 -4.942 1.00 41.42 C ATOM 91 O LEU A 7 14.918 6.282 -5.315 1.00 53.34 O ATOM 92 CB LEU A 7 14.376 4.647 -2.690 1.00 12.35 C ATOM 93 CG LEU A 7 14.197 4.661 -1.171 1.00 74.30 C ATOM 94 CD1 LEU A 7 14.203 6.088 -0.645 1.00 61.33 C ATOM 95 CD2 LEU A 7 12.908 3.952 -0.780 1.00 10.02 C ATOM 0 H LEU A 7 11.926 4.336 -3.048 1.00 45.21 H new ATOM 0 HA LEU A 7 13.663 6.638 -3.072 1.00 14.20 H new ATOM 0 HB2 LEU A 7 14.161 3.642 -3.052 1.00 12.35 H new ATOM 0 HB3 LEU A 7 15.423 4.849 -2.914 1.00 12.35 H new ATOM 0 HG LEU A 7 15.034 4.127 -0.721 1.00 74.30 H new ATOM 0 HD11 LEU A 7 14.074 6.077 0.437 1.00 61.33 H new ATOM 0 HD12 LEU A 7 15.152 6.563 -0.893 1.00 61.33 H new ATOM 0 HD13 LEU A 7 13.387 6.648 -1.102 1.00 61.33 H new ATOM 0 HD21 LEU A 7 12.797 3.971 0.304 1.00 10.02 H new ATOM 0 HD22 LEU A 7 12.060 4.458 -1.241 1.00 10.02 H new ATOM 0 HD23 LEU A 7 12.943 2.918 -1.123 1.00 10.02 H new ATOM 107 N VAL A 8 13.183 4.923 -5.770 1.00 50.33 N ATOM 108 CA VAL A 8 13.475 4.847 -7.197 1.00 23.24 C ATOM 109 C VAL A 8 13.223 6.185 -7.882 1.00 4.11 C ATOM 110 O VAL A 8 14.153 6.835 -8.359 1.00 25.33 O ATOM 111 CB VAL A 8 12.627 3.762 -7.886 1.00 71.20 C ATOM 112 CG1 VAL A 8 12.906 3.735 -9.381 1.00 53.51 C ATOM 113 CG2 VAL A 8 12.894 2.401 -7.262 1.00 31.45 C ATOM 0 H VAL A 8 12.367 4.386 -5.477 1.00 50.33 H new ATOM 0 HA VAL A 8 14.530 4.588 -7.291 1.00 23.24 H new ATOM 0 HB VAL A 8 11.574 4.003 -7.741 1.00 71.20 H new ATOM 0 HG11 VAL A 8 12.298 2.962 -9.851 1.00 53.51 H new ATOM 0 HG12 VAL A 8 12.660 4.704 -9.815 1.00 53.51 H new ATOM 0 HG13 VAL A 8 13.961 3.519 -9.550 1.00 53.51 H new ATOM 0 HG21 VAL A 8 12.286 1.646 -7.761 1.00 31.45 H new ATOM 0 HG22 VAL A 8 13.949 2.150 -7.374 1.00 31.45 H new ATOM 0 HG23 VAL A 8 12.639 2.430 -6.203 1.00 31.45 H new ATOM 123 N ALA A 9 11.959 6.592 -7.927 1.00 30.13 N ATOM 124 CA ALA A 9 11.584 7.854 -8.551 1.00 44.53 C ATOM 125 C ALA A 9 12.332 9.023 -7.918 1.00 54.20 C ATOM 126 O ALA A 9 12.510 10.070 -8.540 1.00 52.55 O ATOM 127 CB ALA A 9 10.081 8.069 -8.449 1.00 25.42 C ATOM 0 H ALA A 9 11.177 6.065 -7.538 1.00 30.13 H new ATOM 0 HA ALA A 9 11.862 7.806 -9.604 1.00 44.53 H new ATOM 0 HB1 ALA A 9 9.816 9.016 -8.920 1.00 25.42 H new ATOM 0 HB2 ALA A 9 9.562 7.255 -8.955 1.00 25.42 H new ATOM 0 HB3 ALA A 9 9.787 8.091 -7.400 1.00 25.42 H new ATOM 133 N LYS A 10 12.767 8.838 -6.676 1.00 55.12 N ATOM 134 CA LYS A 10 13.495 9.876 -5.958 1.00 4.54 C ATOM 135 C LYS A 10 14.961 9.903 -6.379 1.00 41.51 C ATOM 136 O LYS A 10 15.470 10.931 -6.828 1.00 15.24 O ATOM 137 CB LYS A 10 13.392 9.649 -4.448 1.00 21.13 C ATOM 138 CG LYS A 10 12.212 10.357 -3.805 1.00 74.43 C ATOM 139 CD LYS A 10 12.609 11.036 -2.506 1.00 12.24 C ATOM 140 CE LYS A 10 11.690 12.205 -2.184 1.00 73.32 C ATOM 141 NZ LYS A 10 11.930 13.364 -3.087 1.00 41.22 N ATOM 0 H LYS A 10 12.627 7.978 -6.146 1.00 55.12 H new ATOM 0 HA LYS A 10 13.046 10.837 -6.206 1.00 4.54 H new ATOM 0 HB2 LYS A 10 13.312 8.579 -4.255 1.00 21.13 H new ATOM 0 HB3 LYS A 10 14.312 9.991 -3.974 1.00 21.13 H new ATOM 0 HG2 LYS A 10 11.811 11.098 -4.496 1.00 74.43 H new ATOM 0 HG3 LYS A 10 11.416 9.638 -3.612 1.00 74.43 H new ATOM 0 HD2 LYS A 10 12.578 10.312 -1.692 1.00 12.24 H new ATOM 0 HD3 LYS A 10 13.637 11.390 -2.579 1.00 12.24 H new ATOM 0 HE2 LYS A 10 10.652 11.885 -2.271 1.00 73.32 H new ATOM 0 HE3 LYS A 10 11.843 12.513 -1.150 1.00 73.32 H new ATOM 0 HZ1 LYS A 10 11.510 14.220 -2.672 1.00 41.22 H new ATOM 0 HZ2 LYS A 10 12.953 13.504 -3.208 1.00 41.22 H new ATOM 0 HZ3 LYS A 10 11.494 13.179 -4.013 1.00 41.22 H new ATOM 155 N PHE A 11 15.635 8.767 -6.234 1.00 11.44 N ATOM 156 CA PHE A 11 17.042 8.661 -6.600 1.00 4.11 C ATOM 157 C PHE A 11 17.199 8.035 -7.982 1.00 73.45 C ATOM 158 O PHE A 11 17.502 8.722 -8.957 1.00 25.33 O ATOM 159 CB PHE A 11 17.800 7.830 -5.562 1.00 70.14 C ATOM 160 CG PHE A 11 17.955 8.521 -4.238 1.00 45.30 C ATOM 161 CD1 PHE A 11 19.043 9.345 -3.995 1.00 55.54 C ATOM 162 CD2 PHE A 11 17.014 8.348 -3.236 1.00 64.51 C ATOM 163 CE1 PHE A 11 19.188 9.982 -2.777 1.00 43.13 C ATOM 164 CE2 PHE A 11 17.155 8.982 -2.016 1.00 73.01 C ATOM 165 CZ PHE A 11 18.243 9.801 -1.787 1.00 14.20 C ATOM 0 H PHE A 11 15.229 7.907 -5.866 1.00 11.44 H new ATOM 0 HA PHE A 11 17.461 9.667 -6.627 1.00 4.11 H new ATOM 0 HB2 PHE A 11 17.276 6.886 -5.411 1.00 70.14 H new ATOM 0 HB3 PHE A 11 18.788 7.587 -5.954 1.00 70.14 H new ATOM 0 HD1 PHE A 11 19.785 9.491 -4.766 1.00 55.54 H new ATOM 0 HD2 PHE A 11 16.160 7.710 -3.410 1.00 64.51 H new ATOM 0 HE1 PHE A 11 20.040 10.621 -2.600 1.00 43.13 H new ATOM 0 HE2 PHE A 11 16.415 8.837 -1.243 1.00 73.01 H new ATOM 0 HZ PHE A 11 18.354 10.299 -0.835 1.00 14.20 H new ATOM 175 N GLY A 12 16.989 6.724 -8.059 1.00 21.20 N ATOM 176 CA GLY A 12 17.112 6.026 -9.325 1.00 72.42 C ATOM 177 C GLY A 12 17.051 4.519 -9.165 1.00 45.41 C ATOM 178 O GLY A 12 17.439 3.983 -8.127 1.00 50.11 O ATOM 0 H GLY A 12 16.736 6.133 -7.267 1.00 21.20 H new ATOM 0 HA2 GLY A 12 16.315 6.350 -9.994 1.00 72.42 H new ATOM 0 HA3 GLY A 12 18.055 6.300 -9.797 1.00 72.42 H new ATOM 182 N TRP A 13 16.563 3.836 -10.194 1.00 1.12 N ATOM 183 CA TRP A 13 16.452 2.382 -10.162 1.00 13.25 C ATOM 184 C TRP A 13 17.776 1.744 -9.756 1.00 74.30 C ATOM 185 O TRP A 13 17.863 1.011 -8.770 1.00 55.13 O ATOM 186 CB TRP A 13 16.014 1.853 -11.528 1.00 53.32 C ATOM 187 CG TRP A 13 14.705 1.124 -11.491 1.00 54.33 C ATOM 188 CD1 TRP A 13 13.709 1.181 -12.424 1.00 35.31 C ATOM 189 CD2 TRP A 13 14.250 0.231 -10.469 1.00 14.32 C ATOM 190 NE1 TRP A 13 12.662 0.377 -12.043 1.00 34.43 N ATOM 191 CE2 TRP A 13 12.969 -0.218 -10.847 1.00 41.54 C ATOM 192 CE3 TRP A 13 14.800 -0.234 -9.272 1.00 33.43 C ATOM 193 CZ2 TRP A 13 12.233 -1.107 -10.070 1.00 73.51 C ATOM 194 CZ3 TRP A 13 14.067 -1.117 -8.501 1.00 64.42 C ATOM 195 CH2 TRP A 13 12.796 -1.547 -8.903 1.00 34.12 C ATOM 0 H TRP A 13 16.238 4.265 -11.060 1.00 1.12 H new ATOM 0 HA TRP A 13 15.699 2.116 -9.420 1.00 13.25 H new ATOM 0 HB2 TRP A 13 15.937 2.687 -12.225 1.00 53.32 H new ATOM 0 HB3 TRP A 13 16.783 1.184 -11.914 1.00 53.32 H new ATOM 0 HD1 TRP A 13 13.740 1.771 -13.328 1.00 35.31 H new ATOM 0 HE1 TRP A 13 11.796 0.244 -12.566 1.00 34.43 H new ATOM 0 HE3 TRP A 13 15.780 0.090 -8.955 1.00 33.43 H new ATOM 0 HZ2 TRP A 13 11.252 -1.438 -10.377 1.00 73.51 H new ATOM 0 HZ3 TRP A 13 14.482 -1.482 -7.573 1.00 64.42 H new ATOM 0 HH2 TRP A 13 12.250 -2.239 -8.280 1.00 34.12 H new ATOM 206 N PRO A 14 18.832 2.026 -10.532 1.00 44.21 N ATOM 207 CA PRO A 14 20.172 1.489 -10.272 1.00 55.50 C ATOM 208 C PRO A 14 20.805 2.091 -9.022 1.00 54.31 C ATOM 209 O PRO A 14 21.876 1.664 -8.590 1.00 75.42 O ATOM 210 CB PRO A 14 20.963 1.892 -11.519 1.00 22.51 C ATOM 211 CG PRO A 14 20.257 3.093 -12.045 1.00 74.11 C ATOM 212 CD PRO A 14 18.802 2.892 -11.723 1.00 33.21 C ATOM 0 HA PRO A 14 20.153 0.414 -10.091 1.00 55.50 H new ATOM 0 HB2 PRO A 14 22.000 2.119 -11.273 1.00 22.51 H new ATOM 0 HB3 PRO A 14 20.978 1.088 -12.255 1.00 22.51 H new ATOM 0 HG2 PRO A 14 20.637 4.003 -11.581 1.00 74.11 H new ATOM 0 HG3 PRO A 14 20.408 3.195 -13.120 1.00 74.11 H new ATOM 0 HD2 PRO A 14 18.301 3.838 -11.519 1.00 33.21 H new ATOM 0 HD3 PRO A 14 18.269 2.421 -12.549 1.00 33.21 H new ATOM 220 N ILE A 15 20.136 3.084 -8.446 1.00 2.53 N ATOM 221 CA ILE A 15 20.634 3.743 -7.244 1.00 54.23 C ATOM 222 C ILE A 15 20.032 3.123 -5.988 1.00 55.10 C ATOM 223 O ILE A 15 20.596 3.228 -4.899 1.00 61.31 O ATOM 224 CB ILE A 15 20.322 5.251 -7.259 1.00 54.30 C ATOM 225 CG1 ILE A 15 20.955 5.913 -8.484 1.00 51.44 C ATOM 226 CG2 ILE A 15 20.818 5.907 -5.980 1.00 5.55 C ATOM 227 CD1 ILE A 15 22.465 5.829 -8.504 1.00 61.00 C ATOM 0 H ILE A 15 19.249 3.450 -8.791 1.00 2.53 H new ATOM 0 HA ILE A 15 21.715 3.604 -7.232 1.00 54.23 H new ATOM 0 HB ILE A 15 19.242 5.383 -7.316 1.00 54.30 H new ATOM 0 HG12 ILE A 15 20.561 5.443 -9.385 1.00 51.44 H new ATOM 0 HG13 ILE A 15 20.657 6.961 -8.515 1.00 51.44 H new ATOM 0 HG21 ILE A 15 20.590 6.973 -6.006 1.00 5.55 H new ATOM 0 HG22 ILE A 15 20.324 5.451 -5.122 1.00 5.55 H new ATOM 0 HG23 ILE A 15 21.896 5.768 -5.894 1.00 5.55 H new ATOM 0 HD11 ILE A 15 22.845 6.319 -9.401 1.00 61.00 H new ATOM 0 HD12 ILE A 15 22.869 6.325 -7.621 1.00 61.00 H new ATOM 0 HD13 ILE A 15 22.771 4.783 -8.505 1.00 61.00 H new ATOM 239 N VAL A 16 18.882 2.475 -6.147 1.00 52.12 N ATOM 240 CA VAL A 16 18.204 1.835 -5.026 1.00 73.25 C ATOM 241 C VAL A 16 18.570 0.358 -4.934 1.00 32.21 C ATOM 242 O VAL A 16 18.542 -0.234 -3.855 1.00 4.15 O ATOM 243 CB VAL A 16 16.674 1.967 -5.147 1.00 32.43 C ATOM 244 CG1 VAL A 16 16.248 3.417 -4.979 1.00 52.20 C ATOM 245 CG2 VAL A 16 16.195 1.412 -6.480 1.00 11.40 C ATOM 0 H VAL A 16 18.401 2.380 -7.041 1.00 52.12 H new ATOM 0 HA VAL A 16 18.535 2.345 -4.122 1.00 73.25 H new ATOM 0 HB VAL A 16 16.212 1.384 -4.350 1.00 32.43 H new ATOM 0 HG11 VAL A 16 15.164 3.490 -5.068 1.00 52.20 H new ATOM 0 HG12 VAL A 16 16.557 3.776 -3.997 1.00 52.20 H new ATOM 0 HG13 VAL A 16 16.717 4.026 -5.752 1.00 52.20 H new ATOM 0 HG21 VAL A 16 15.112 1.513 -6.548 1.00 11.40 H new ATOM 0 HG22 VAL A 16 16.663 1.965 -7.294 1.00 11.40 H new ATOM 0 HG23 VAL A 16 16.466 0.359 -6.554 1.00 11.40 H new ATOM 255 N LYS A 17 18.913 -0.233 -6.073 1.00 64.41 N ATOM 256 CA LYS A 17 19.288 -1.642 -6.122 1.00 55.23 C ATOM 257 C LYS A 17 20.557 -1.896 -5.316 1.00 42.02 C ATOM 258 O LYS A 17 20.794 -3.008 -4.845 1.00 35.55 O ATOM 259 CB LYS A 17 19.494 -2.086 -7.572 1.00 50.53 C ATOM 260 CG LYS A 17 18.202 -2.427 -8.294 1.00 13.02 C ATOM 261 CD LYS A 17 18.450 -2.755 -9.757 1.00 14.33 C ATOM 262 CE LYS A 17 18.711 -4.239 -9.959 1.00 34.42 C ATOM 263 NZ LYS A 17 17.447 -5.026 -9.985 1.00 74.33 N ATOM 0 H LYS A 17 18.939 0.242 -6.975 1.00 64.41 H new ATOM 0 HA LYS A 17 18.478 -2.223 -5.682 1.00 55.23 H new ATOM 0 HB2 LYS A 17 20.006 -1.293 -8.117 1.00 50.53 H new ATOM 0 HB3 LYS A 17 20.149 -2.957 -7.587 1.00 50.53 H new ATOM 0 HG2 LYS A 17 17.725 -3.277 -7.806 1.00 13.02 H new ATOM 0 HG3 LYS A 17 17.511 -1.587 -8.221 1.00 13.02 H new ATOM 0 HD2 LYS A 17 17.587 -2.452 -10.350 1.00 14.33 H new ATOM 0 HD3 LYS A 17 19.303 -2.182 -10.120 1.00 14.33 H new ATOM 0 HE2 LYS A 17 19.251 -4.389 -10.894 1.00 34.42 H new ATOM 0 HE3 LYS A 17 19.352 -4.607 -9.158 1.00 34.42 H new ATOM 0 HZ1 LYS A 17 17.668 -6.033 -10.125 1.00 74.33 H new ATOM 0 HZ2 LYS A 17 16.943 -4.904 -9.083 1.00 74.33 H new ATOM 0 HZ3 LYS A 17 16.846 -4.692 -10.765 1.00 74.33 H new ATOM 277 N LYS A 18 21.371 -0.858 -5.160 1.00 44.42 N ATOM 278 CA LYS A 18 22.616 -0.967 -4.409 1.00 0.44 C ATOM 279 C LYS A 18 22.354 -0.887 -2.908 1.00 43.31 C ATOM 280 O LYS A 18 22.956 -1.620 -2.123 1.00 44.22 O ATOM 281 CB LYS A 18 23.587 0.139 -4.827 1.00 42.53 C ATOM 282 CG LYS A 18 24.686 -0.337 -5.761 1.00 60.33 C ATOM 283 CD LYS A 18 25.905 0.567 -5.695 1.00 43.14 C ATOM 284 CE LYS A 18 26.454 0.864 -7.082 1.00 43.44 C ATOM 285 NZ LYS A 18 27.200 -0.296 -7.644 1.00 50.21 N ATOM 0 H LYS A 18 21.191 0.070 -5.544 1.00 44.42 H new ATOM 0 HA LYS A 18 23.062 -1.936 -4.632 1.00 0.44 H new ATOM 0 HB2 LYS A 18 23.027 0.937 -5.315 1.00 42.53 H new ATOM 0 HB3 LYS A 18 24.041 0.569 -3.934 1.00 42.53 H new ATOM 0 HG2 LYS A 18 24.973 -1.355 -5.498 1.00 60.33 H new ATOM 0 HG3 LYS A 18 24.309 -0.366 -6.783 1.00 60.33 H new ATOM 0 HD2 LYS A 18 25.640 1.501 -5.200 1.00 43.14 H new ATOM 0 HD3 LYS A 18 26.678 0.093 -5.090 1.00 43.14 H new ATOM 0 HE2 LYS A 18 25.633 1.125 -7.749 1.00 43.44 H new ATOM 0 HE3 LYS A 18 27.113 1.731 -7.034 1.00 43.44 H new ATOM 0 HZ1 LYS A 18 27.558 -0.053 -8.590 1.00 50.21 H new ATOM 0 HZ2 LYS A 18 27.999 -0.530 -7.021 1.00 50.21 H new ATOM 0 HZ3 LYS A 18 26.565 -1.116 -7.714 1.00 50.21 H new ATOM 299 N TYR A 19 21.452 0.006 -2.516 1.00 42.24 N ATOM 300 CA TYR A 19 21.112 0.182 -1.110 1.00 13.04 C ATOM 301 C TYR A 19 19.767 -0.463 -0.790 1.00 15.00 C ATOM 302 O TYR A 19 19.073 -0.051 0.140 1.00 11.21 O ATOM 303 CB TYR A 19 21.074 1.669 -0.754 1.00 50.33 C ATOM 304 CG TYR A 19 22.375 2.390 -1.025 1.00 63.24 C ATOM 305 CD1 TYR A 19 22.728 2.766 -2.316 1.00 13.43 C ATOM 306 CD2 TYR A 19 23.253 2.693 0.008 1.00 11.01 C ATOM 307 CE1 TYR A 19 23.916 3.424 -2.568 1.00 51.34 C ATOM 308 CE2 TYR A 19 24.442 3.352 -0.235 1.00 65.21 C ATOM 309 CZ TYR A 19 24.770 3.715 -1.525 1.00 14.11 C ATOM 310 OH TYR A 19 25.954 4.370 -1.771 1.00 44.34 O ATOM 0 H TYR A 19 20.943 0.619 -3.153 1.00 42.24 H new ATOM 0 HA TYR A 19 21.881 -0.308 -0.513 1.00 13.04 H new ATOM 0 HB2 TYR A 19 20.277 2.150 -1.321 1.00 50.33 H new ATOM 0 HB3 TYR A 19 20.823 1.775 0.301 1.00 50.33 H new ATOM 0 HD1 TYR A 19 22.062 2.540 -3.136 1.00 13.43 H new ATOM 0 HD2 TYR A 19 23.001 2.408 1.019 1.00 11.01 H new ATOM 0 HE1 TYR A 19 24.175 3.709 -3.577 1.00 51.34 H new ATOM 0 HE2 TYR A 19 25.112 3.582 0.581 1.00 65.21 H new ATOM 0 HH TYR A 19 26.438 4.499 -0.929 1.00 44.34 H new ATOM 320 N TYR A 20 19.405 -1.477 -1.567 1.00 70.54 N ATOM 321 CA TYR A 20 18.143 -2.180 -1.370 1.00 15.33 C ATOM 322 C TYR A 20 18.195 -3.055 -0.121 1.00 44.40 C ATOM 323 O TYR A 20 17.199 -3.212 0.585 1.00 50.41 O ATOM 324 CB TYR A 20 17.815 -3.037 -2.593 1.00 72.23 C ATOM 325 CG TYR A 20 16.526 -3.817 -2.459 1.00 25.14 C ATOM 326 CD1 TYR A 20 15.458 -3.310 -1.730 1.00 34.13 C ATOM 327 CD2 TYR A 20 16.378 -5.061 -3.059 1.00 62.21 C ATOM 328 CE1 TYR A 20 14.279 -4.019 -1.603 1.00 72.32 C ATOM 329 CE2 TYR A 20 15.203 -5.777 -2.939 1.00 53.32 C ATOM 330 CZ TYR A 20 14.156 -5.252 -2.210 1.00 40.31 C ATOM 331 OH TYR A 20 12.984 -5.962 -2.087 1.00 71.01 O ATOM 0 H TYR A 20 19.968 -1.831 -2.340 1.00 70.54 H new ATOM 0 HA TYR A 20 17.359 -1.434 -1.237 1.00 15.33 H new ATOM 0 HB2 TYR A 20 17.751 -2.393 -3.470 1.00 72.23 H new ATOM 0 HB3 TYR A 20 18.635 -3.734 -2.768 1.00 72.23 H new ATOM 0 HD1 TYR A 20 15.551 -2.345 -1.254 1.00 34.13 H new ATOM 0 HD2 TYR A 20 17.196 -5.476 -3.629 1.00 62.21 H new ATOM 0 HE1 TYR A 20 13.458 -3.610 -1.032 1.00 72.32 H new ATOM 0 HE2 TYR A 20 15.104 -6.742 -3.413 1.00 53.32 H new ATOM 0 HH TYR A 20 12.771 -6.080 -1.138 1.00 71.01 H new ATOM 341 N LYS A 21 19.367 -3.623 0.146 1.00 14.41 N ATOM 342 CA LYS A 21 19.554 -4.481 1.310 1.00 54.30 C ATOM 343 C LYS A 21 19.554 -3.661 2.596 1.00 4.41 C ATOM 344 O LYS A 21 19.528 -4.214 3.695 1.00 71.10 O ATOM 345 CB LYS A 21 20.865 -5.261 1.189 1.00 52.50 C ATOM 346 CG LYS A 21 20.902 -6.207 0.002 1.00 61.12 C ATOM 347 CD LYS A 21 22.237 -6.926 -0.097 1.00 4.42 C ATOM 348 CE LYS A 21 22.191 -8.050 -1.120 1.00 31.44 C ATOM 349 NZ LYS A 21 21.797 -7.558 -2.469 1.00 1.45 N ATOM 0 H LYS A 21 20.201 -3.504 -0.428 1.00 14.41 H new ATOM 0 HA LYS A 21 18.722 -5.185 1.349 1.00 54.30 H new ATOM 0 HB2 LYS A 21 21.692 -4.555 1.106 1.00 52.50 H new ATOM 0 HB3 LYS A 21 21.024 -5.832 2.104 1.00 52.50 H new ATOM 0 HG2 LYS A 21 20.100 -6.939 0.094 1.00 61.12 H new ATOM 0 HG3 LYS A 21 20.720 -5.648 -0.916 1.00 61.12 H new ATOM 0 HD2 LYS A 21 23.015 -6.214 -0.372 1.00 4.42 H new ATOM 0 HD3 LYS A 21 22.506 -7.331 0.878 1.00 4.42 H new ATOM 0 HE2 LYS A 21 23.169 -8.527 -1.179 1.00 31.44 H new ATOM 0 HE3 LYS A 21 21.484 -8.812 -0.791 1.00 31.44 H new ATOM 0 HZ1 LYS A 21 21.924 -8.319 -3.167 1.00 1.45 H new ATOM 0 HZ2 LYS A 21 20.799 -7.265 -2.454 1.00 1.45 H new ATOM 0 HZ3 LYS A 21 22.392 -6.746 -2.730 1.00 1.45 H new ATOM 363 N GLN A 22 19.584 -2.340 2.450 1.00 15.14 N ATOM 364 CA GLN A 22 19.587 -1.445 3.601 1.00 12.34 C ATOM 365 C GLN A 22 18.205 -0.840 3.825 1.00 75.21 C ATOM 366 O GLN A 22 17.663 -0.897 4.929 1.00 1.34 O ATOM 367 CB GLN A 22 20.618 -0.332 3.406 1.00 53.34 C ATOM 368 CG GLN A 22 22.010 -0.844 3.073 1.00 11.51 C ATOM 369 CD GLN A 22 23.018 -0.545 4.165 1.00 32.05 C ATOM 370 OE1 GLN A 22 22.671 -0.479 5.345 1.00 32.41 O ATOM 371 NE2 GLN A 22 24.275 -0.362 3.778 1.00 74.42 N ATOM 0 H GLN A 22 19.607 -1.866 1.547 1.00 15.14 H new ATOM 0 HA GLN A 22 19.855 -2.029 4.482 1.00 12.34 H new ATOM 0 HB2 GLN A 22 20.281 0.328 2.606 1.00 53.34 H new ATOM 0 HB3 GLN A 22 20.668 0.268 4.314 1.00 53.34 H new ATOM 0 HG2 GLN A 22 21.967 -1.921 2.908 1.00 11.51 H new ATOM 0 HG3 GLN A 22 22.346 -0.392 2.140 1.00 11.51 H new ATOM 0 HE21 GLN A 22 24.519 -0.426 2.790 1.00 74.42 H new ATOM 0 HE22 GLN A 22 24.997 -0.158 4.469 1.00 74.42 H new ATOM 380 N ILE A 23 17.640 -0.262 2.770 1.00 35.33 N ATOM 381 CA ILE A 23 16.320 0.352 2.852 1.00 61.11 C ATOM 382 C ILE A 23 15.278 -0.647 3.344 1.00 4.13 C ATOM 383 O ILE A 23 14.693 -0.472 4.412 1.00 33.34 O ATOM 384 CB ILE A 23 15.874 0.911 1.488 1.00 2.30 C ATOM 385 CG1 ILE A 23 16.858 1.979 1.004 1.00 74.10 C ATOM 386 CG2 ILE A 23 14.468 1.483 1.584 1.00 12.55 C ATOM 387 CD1 ILE A 23 17.007 2.026 -0.501 1.00 35.54 C ATOM 0 H ILE A 23 18.075 -0.206 1.849 1.00 35.33 H new ATOM 0 HA ILE A 23 16.398 1.173 3.565 1.00 61.11 H new ATOM 0 HB ILE A 23 15.865 0.097 0.763 1.00 2.30 H new ATOM 0 HG12 ILE A 23 16.526 2.955 1.359 1.00 74.10 H new ATOM 0 HG13 ILE A 23 17.834 1.792 1.452 1.00 74.10 H new ATOM 0 HG21 ILE A 23 14.167 1.874 0.612 1.00 12.55 H new ATOM 0 HG22 ILE A 23 13.776 0.698 1.889 1.00 12.55 H new ATOM 0 HG23 ILE A 23 14.452 2.287 2.320 1.00 12.55 H new ATOM 0 HD11 ILE A 23 17.719 2.805 -0.772 1.00 35.54 H new ATOM 0 HD12 ILE A 23 17.369 1.063 -0.861 1.00 35.54 H new ATOM 0 HD13 ILE A 23 16.041 2.244 -0.956 1.00 35.54 H new ATOM 399 N MET A 24 15.054 -1.695 2.559 1.00 71.13 N ATOM 400 CA MET A 24 14.085 -2.724 2.917 1.00 74.23 C ATOM 401 C MET A 24 14.419 -3.338 4.273 1.00 50.05 C ATOM 402 O MET A 24 13.539 -3.843 4.969 1.00 55.53 O ATOM 403 CB MET A 24 14.048 -3.815 1.845 1.00 70.41 C ATOM 404 CG MET A 24 13.234 -5.035 2.247 1.00 40.33 C ATOM 405 SD MET A 24 13.251 -6.326 0.989 1.00 71.43 S ATOM 406 CE MET A 24 13.068 -7.790 2.004 1.00 21.42 C ATOM 0 H MET A 24 15.530 -1.854 1.671 1.00 71.13 H new ATOM 0 HA MET A 24 13.103 -2.256 2.983 1.00 74.23 H new ATOM 0 HB2 MET A 24 13.633 -3.398 0.928 1.00 70.41 H new ATOM 0 HB3 MET A 24 15.068 -4.127 1.620 1.00 70.41 H new ATOM 0 HG2 MET A 24 13.627 -5.438 3.181 1.00 40.33 H new ATOM 0 HG3 MET A 24 12.204 -4.733 2.438 1.00 40.33 H new ATOM 0 HE1 MET A 24 13.061 -8.675 1.368 1.00 21.42 H new ATOM 0 HE2 MET A 24 13.901 -7.853 2.705 1.00 21.42 H new ATOM 0 HE3 MET A 24 12.131 -7.734 2.558 1.00 21.42 H new ATOM 416 N GLN A 25 15.695 -3.291 4.640 1.00 65.12 N ATOM 417 CA GLN A 25 16.145 -3.844 5.912 1.00 14.11 C ATOM 418 C GLN A 25 15.737 -2.941 7.072 1.00 70.30 C ATOM 419 O GLN A 25 15.711 -3.370 8.226 1.00 53.21 O ATOM 420 CB GLN A 25 17.663 -4.030 5.904 1.00 11.40 C ATOM 421 CG GLN A 25 18.239 -4.391 7.264 1.00 72.24 C ATOM 422 CD GLN A 25 17.678 -5.690 7.808 1.00 23.21 C ATOM 423 OE1 GLN A 25 17.001 -5.705 8.836 1.00 2.14 O ATOM 424 NE2 GLN A 25 17.958 -6.791 7.119 1.00 11.44 N ATOM 0 H GLN A 25 16.436 -2.876 4.075 1.00 65.12 H new ATOM 0 HA GLN A 25 15.669 -4.815 6.046 1.00 14.11 H new ATOM 0 HB2 GLN A 25 17.921 -4.812 5.190 1.00 11.40 H new ATOM 0 HB3 GLN A 25 18.132 -3.111 5.553 1.00 11.40 H new ATOM 0 HG2 GLN A 25 19.323 -4.472 7.185 1.00 72.24 H new ATOM 0 HG3 GLN A 25 18.030 -3.586 7.968 1.00 72.24 H new ATOM 0 HE21 GLN A 25 18.523 -6.733 6.272 1.00 11.44 H new ATOM 0 HE22 GLN A 25 17.608 -7.695 7.437 1.00 11.44 H new ATOM 433 N PHE A 26 15.420 -1.690 6.758 1.00 1.50 N ATOM 434 CA PHE A 26 15.015 -0.726 7.775 1.00 51.45 C ATOM 435 C PHE A 26 13.499 -0.722 7.947 1.00 52.43 C ATOM 436 O PHE A 26 12.990 -0.825 9.063 1.00 2.54 O ATOM 437 CB PHE A 26 15.501 0.676 7.401 1.00 52.33 C ATOM 438 CG PHE A 26 16.988 0.847 7.519 1.00 64.53 C ATOM 439 CD1 PHE A 26 17.673 0.337 8.611 1.00 53.33 C ATOM 440 CD2 PHE A 26 17.703 1.515 6.538 1.00 54.23 C ATOM 441 CE1 PHE A 26 19.041 0.493 8.722 1.00 4.30 C ATOM 442 CE2 PHE A 26 19.072 1.674 6.643 1.00 34.14 C ATOM 443 CZ PHE A 26 19.742 1.161 7.737 1.00 51.33 C ATOM 0 H PHE A 26 15.436 -1.319 5.808 1.00 1.50 H new ATOM 0 HA PHE A 26 15.470 -1.020 8.721 1.00 51.45 H new ATOM 0 HB2 PHE A 26 15.198 0.895 6.377 1.00 52.33 H new ATOM 0 HB3 PHE A 26 15.007 1.406 8.043 1.00 52.33 H new ATOM 0 HD1 PHE A 26 17.131 -0.188 9.384 1.00 53.33 H new ATOM 0 HD2 PHE A 26 17.184 1.917 5.680 1.00 54.23 H new ATOM 0 HE1 PHE A 26 19.562 0.093 9.579 1.00 4.30 H new ATOM 0 HE2 PHE A 26 19.617 2.198 5.872 1.00 34.14 H new ATOM 0 HZ PHE A 26 20.812 1.282 7.822 1.00 51.33 H new ATOM 453 N ILE A 27 12.783 -0.601 6.834 1.00 64.45 N ATOM 454 CA ILE A 27 11.326 -0.584 6.861 1.00 61.42 C ATOM 455 C ILE A 27 10.777 -1.768 7.650 1.00 22.00 C ATOM 456 O ILE A 27 9.700 -1.689 8.239 1.00 72.13 O ATOM 457 CB ILE A 27 10.736 -0.612 5.438 1.00 21.24 C ATOM 458 CG1 ILE A 27 11.019 -1.960 4.772 1.00 71.12 C ATOM 459 CG2 ILE A 27 11.306 0.526 4.606 1.00 3.51 C ATOM 460 CD1 ILE A 27 10.406 -2.094 3.395 1.00 1.23 C ATOM 0 H ILE A 27 13.189 -0.513 5.902 1.00 64.45 H new ATOM 0 HA ILE A 27 11.030 0.344 7.350 1.00 61.42 H new ATOM 0 HB ILE A 27 9.656 -0.481 5.505 1.00 21.24 H new ATOM 0 HG12 ILE A 27 12.097 -2.099 4.696 1.00 71.12 H new ATOM 0 HG13 ILE A 27 10.639 -2.758 5.409 1.00 71.12 H new ATOM 0 HG21 ILE A 27 10.880 0.493 3.603 1.00 3.51 H new ATOM 0 HG22 ILE A 27 11.058 1.479 5.074 1.00 3.51 H new ATOM 0 HG23 ILE A 27 12.389 0.424 4.543 1.00 3.51 H new ATOM 0 HD11 ILE A 27 10.647 -3.074 2.983 1.00 1.23 H new ATOM 0 HD12 ILE A 27 9.324 -1.987 3.467 1.00 1.23 H new ATOM 0 HD13 ILE A 27 10.805 -1.318 2.742 1.00 1.23 H new ATOM 472 N GLY A 28 11.528 -2.866 7.659 1.00 54.30 N ATOM 473 CA GLY A 28 11.101 -4.050 8.381 1.00 73.23 C ATOM 474 C GLY A 28 10.806 -3.765 9.840 1.00 24.31 C ATOM 475 O GLY A 28 10.052 -4.496 10.481 1.00 25.34 O ATOM 0 H GLY A 28 12.424 -2.956 7.179 1.00 54.30 H new ATOM 0 HA2 GLY A 28 10.209 -4.459 7.906 1.00 73.23 H new ATOM 0 HA3 GLY A 28 11.877 -4.813 8.313 1.00 73.23 H new ATOM 479 N GLU A 29 11.404 -2.701 10.366 1.00 43.20 N ATOM 480 CA GLU A 29 11.203 -2.324 11.760 1.00 4.41 C ATOM 481 C GLU A 29 10.051 -1.333 11.895 1.00 15.01 C ATOM 482 O GLU A 29 8.960 -1.690 12.339 1.00 51.42 O ATOM 483 CB GLU A 29 12.483 -1.715 12.336 1.00 4.15 C ATOM 484 CG GLU A 29 12.292 -1.076 13.702 1.00 44.13 C ATOM 485 CD GLU A 29 11.838 -2.070 14.753 1.00 62.13 C ATOM 486 OE1 GLU A 29 12.559 -3.065 14.978 1.00 12.01 O ATOM 487 OE2 GLU A 29 10.763 -1.854 15.349 1.00 12.13 O ATOM 0 H GLU A 29 12.031 -2.085 9.848 1.00 43.20 H new ATOM 0 HA GLU A 29 10.953 -3.225 12.321 1.00 4.41 H new ATOM 0 HB2 GLU A 29 13.243 -2.492 12.411 1.00 4.15 H new ATOM 0 HB3 GLU A 29 12.862 -0.964 11.643 1.00 4.15 H new ATOM 0 HG2 GLU A 29 13.230 -0.620 14.020 1.00 44.13 H new ATOM 0 HG3 GLU A 29 11.558 -0.274 13.624 1.00 44.13 H new ATOM 494 N GLY A 30 10.301 -0.086 11.509 1.00 44.50 N ATOM 495 CA GLY A 30 9.276 0.938 11.595 1.00 2.01 C ATOM 496 C GLY A 30 9.795 2.311 11.217 1.00 52.21 C ATOM 497 O GLY A 30 9.514 3.297 11.898 1.00 12.23 O ATOM 0 H GLY A 30 11.196 0.234 11.138 1.00 44.50 H new ATOM 0 HA2 GLY A 30 8.447 0.673 10.939 1.00 2.01 H new ATOM 0 HA3 GLY A 30 8.882 0.969 12.611 1.00 2.01 H new ATOM 501 N TRP A 31 10.555 2.376 10.130 1.00 75.14 N ATOM 502 CA TRP A 31 11.115 3.639 9.663 1.00 2.02 C ATOM 503 C TRP A 31 10.022 4.552 9.120 1.00 12.54 C ATOM 504 O TRP A 31 8.845 4.193 9.118 1.00 51.21 O ATOM 505 CB TRP A 31 12.168 3.385 8.583 1.00 0.40 C ATOM 506 CG TRP A 31 13.554 3.228 9.130 1.00 24.52 C ATOM 507 CD1 TRP A 31 13.942 2.420 10.161 1.00 74.51 C ATOM 508 CD2 TRP A 31 14.736 3.896 8.676 1.00 1.54 C ATOM 509 NE1 TRP A 31 15.293 2.546 10.375 1.00 30.12 N ATOM 510 CE2 TRP A 31 15.804 3.445 9.477 1.00 53.20 C ATOM 511 CE3 TRP A 31 14.997 4.831 7.671 1.00 72.24 C ATOM 512 CZ2 TRP A 31 17.108 3.899 9.302 1.00 64.42 C ATOM 513 CZ3 TRP A 31 16.292 5.280 7.498 1.00 2.12 C ATOM 514 CH2 TRP A 31 17.335 4.813 8.310 1.00 51.53 C ATOM 0 H TRP A 31 10.798 1.569 9.555 1.00 75.14 H new ATOM 0 HA TRP A 31 11.587 4.134 10.512 1.00 2.02 H new ATOM 0 HB2 TRP A 31 11.900 2.486 8.029 1.00 0.40 H new ATOM 0 HB3 TRP A 31 12.157 4.212 7.873 1.00 0.40 H new ATOM 0 HD1 TRP A 31 13.283 1.777 10.725 1.00 74.51 H new ATOM 0 HE1 TRP A 31 15.829 2.050 11.087 1.00 30.12 H new ATOM 0 HE3 TRP A 31 14.200 5.196 7.040 1.00 72.24 H new ATOM 0 HZ2 TRP A 31 17.913 3.542 9.928 1.00 64.42 H new ATOM 0 HZ3 TRP A 31 16.504 6.003 6.724 1.00 2.12 H new ATOM 0 HH2 TRP A 31 18.337 5.182 8.149 1.00 51.53 H new ATOM 525 N ALA A 32 10.418 5.735 8.661 1.00 65.20 N ATOM 526 CA ALA A 32 9.472 6.698 8.114 1.00 54.45 C ATOM 527 C ALA A 32 9.511 6.702 6.589 1.00 23.31 C ATOM 528 O ALA A 32 10.123 5.828 5.973 1.00 1.51 O ATOM 529 CB ALA A 32 9.763 8.090 8.654 1.00 3.40 C ATOM 0 H ALA A 32 11.389 6.049 8.658 1.00 65.20 H new ATOM 0 HA ALA A 32 8.470 6.401 8.425 1.00 54.45 H new ATOM 0 HB1 ALA A 32 9.048 8.799 8.236 1.00 3.40 H new ATOM 0 HB2 ALA A 32 9.676 8.084 9.741 1.00 3.40 H new ATOM 0 HB3 ALA A 32 10.774 8.386 8.372 1.00 3.40 H new ATOM 535 N ILE A 33 8.855 7.688 5.987 1.00 22.20 N ATOM 536 CA ILE A 33 8.816 7.804 4.535 1.00 65.24 C ATOM 537 C ILE A 33 9.834 8.825 4.037 1.00 15.44 C ATOM 538 O ILE A 33 10.083 8.934 2.838 1.00 42.43 O ATOM 539 CB ILE A 33 7.415 8.208 4.039 1.00 4.12 C ATOM 540 CG1 ILE A 33 7.334 8.086 2.516 1.00 1.22 C ATOM 541 CG2 ILE A 33 7.086 9.626 4.481 1.00 43.32 C ATOM 542 CD1 ILE A 33 5.922 7.935 1.997 1.00 54.04 C ATOM 0 H ILE A 33 8.343 8.418 6.482 1.00 22.20 H new ATOM 0 HA ILE A 33 9.065 6.821 4.134 1.00 65.24 H new ATOM 0 HB ILE A 33 6.681 7.532 4.478 1.00 4.12 H new ATOM 0 HG12 ILE A 33 7.786 8.969 2.064 1.00 1.22 H new ATOM 0 HG13 ILE A 33 7.924 7.227 2.196 1.00 1.22 H new ATOM 0 HG21 ILE A 33 6.093 9.897 4.123 1.00 43.32 H new ATOM 0 HG22 ILE A 33 7.107 9.682 5.569 1.00 43.32 H new ATOM 0 HG23 ILE A 33 7.822 10.316 4.068 1.00 43.32 H new ATOM 0 HD11 ILE A 33 5.941 7.854 0.910 1.00 54.04 H new ATOM 0 HD12 ILE A 33 5.473 7.036 2.420 1.00 54.04 H new ATOM 0 HD13 ILE A 33 5.333 8.806 2.286 1.00 54.04 H new ATOM 554 N ASN A 34 10.419 9.571 4.969 1.00 51.11 N ATOM 555 CA ASN A 34 11.411 10.584 4.626 1.00 73.35 C ATOM 556 C ASN A 34 12.798 10.174 5.112 1.00 75.33 C ATOM 557 O ASN A 34 13.812 10.673 4.624 1.00 53.03 O ATOM 558 CB ASN A 34 11.023 11.933 5.233 1.00 4.51 C ATOM 559 CG ASN A 34 9.573 12.291 4.970 1.00 3.13 C ATOM 560 OD1 ASN A 34 8.838 12.661 5.886 1.00 72.13 O ATOM 561 ND2 ASN A 34 9.155 12.182 3.715 1.00 65.15 N ATOM 0 H ASN A 34 10.223 9.493 5.967 1.00 51.11 H new ATOM 0 HA ASN A 34 11.439 10.677 3.540 1.00 73.35 H new ATOM 0 HB2 ASN A 34 11.199 11.908 6.308 1.00 4.51 H new ATOM 0 HB3 ASN A 34 11.667 12.711 4.823 1.00 4.51 H new ATOM 0 HD21 ASN A 34 8.189 12.409 3.478 1.00 65.15 H new ATOM 0 HD22 ASN A 34 9.799 11.871 2.988 1.00 65.15 H new ATOM 568 N LYS A 35 12.834 9.261 6.076 1.00 23.51 N ATOM 569 CA LYS A 35 14.095 8.781 6.628 1.00 25.53 C ATOM 570 C LYS A 35 14.938 8.104 5.552 1.00 44.21 C ATOM 571 O LYS A 35 16.063 8.524 5.276 1.00 33.12 O ATOM 572 CB LYS A 35 13.834 7.802 7.776 1.00 40.41 C ATOM 573 CG LYS A 35 13.164 8.442 8.980 1.00 72.05 C ATOM 574 CD LYS A 35 14.094 8.481 10.180 1.00 20.04 C ATOM 575 CE LYS A 35 13.780 9.658 11.091 1.00 51.33 C ATOM 576 NZ LYS A 35 12.336 9.710 11.452 1.00 3.14 N ATOM 0 H LYS A 35 12.004 8.838 6.492 1.00 23.51 H new ATOM 0 HA LYS A 35 14.646 9.641 7.009 1.00 25.53 H new ATOM 0 HB2 LYS A 35 13.208 6.987 7.412 1.00 40.41 H new ATOM 0 HB3 LYS A 35 14.781 7.361 8.089 1.00 40.41 H new ATOM 0 HG2 LYS A 35 12.851 9.455 8.728 1.00 72.05 H new ATOM 0 HG3 LYS A 35 12.263 7.885 9.235 1.00 72.05 H new ATOM 0 HD2 LYS A 35 14.004 7.551 10.741 1.00 20.04 H new ATOM 0 HD3 LYS A 35 15.127 8.549 9.839 1.00 20.04 H new ATOM 0 HE2 LYS A 35 14.379 9.585 11.999 1.00 51.33 H new ATOM 0 HE3 LYS A 35 14.064 10.586 10.596 1.00 51.33 H new ATOM 0 HZ1 LYS A 35 12.200 10.366 12.247 1.00 3.14 H new ATOM 0 HZ2 LYS A 35 11.785 10.039 10.634 1.00 3.14 H new ATOM 0 HZ3 LYS A 35 12.013 8.761 11.728 1.00 3.14 H new ATOM 590 N ILE A 36 14.388 7.057 4.947 1.00 52.45 N ATOM 591 CA ILE A 36 15.089 6.326 3.899 1.00 73.33 C ATOM 592 C ILE A 36 15.628 7.273 2.833 1.00 54.54 C ATOM 593 O ILE A 36 16.664 7.012 2.222 1.00 61.54 O ATOM 594 CB ILE A 36 14.172 5.285 3.229 1.00 53.43 C ATOM 595 CG1 ILE A 36 12.801 5.898 2.931 1.00 24.31 C ATOM 596 CG2 ILE A 36 14.028 4.057 4.115 1.00 40.11 C ATOM 597 CD1 ILE A 36 11.920 5.018 2.072 1.00 45.34 C ATOM 0 H ILE A 36 13.459 6.696 5.165 1.00 52.45 H new ATOM 0 HA ILE A 36 15.922 5.811 4.377 1.00 73.33 H new ATOM 0 HB ILE A 36 14.624 4.977 2.286 1.00 53.43 H new ATOM 0 HG12 ILE A 36 12.290 6.101 3.872 1.00 24.31 H new ATOM 0 HG13 ILE A 36 12.941 6.856 2.431 1.00 24.31 H new ATOM 0 HG21 ILE A 36 13.377 3.331 3.628 1.00 40.11 H new ATOM 0 HG22 ILE A 36 15.009 3.611 4.281 1.00 40.11 H new ATOM 0 HG23 ILE A 36 13.595 4.348 5.072 1.00 40.11 H new ATOM 0 HD11 ILE A 36 10.965 5.515 1.901 1.00 45.34 H new ATOM 0 HD12 ILE A 36 12.410 4.835 1.116 1.00 45.34 H new ATOM 0 HD13 ILE A 36 11.749 4.068 2.579 1.00 45.34 H new ATOM 609 N ILE A 37 14.918 8.376 2.616 1.00 62.12 N ATOM 610 CA ILE A 37 15.327 9.364 1.626 1.00 41.34 C ATOM 611 C ILE A 37 16.624 10.052 2.039 1.00 53.44 C ATOM 612 O ILE A 37 17.628 9.983 1.330 1.00 23.13 O ATOM 613 CB ILE A 37 14.238 10.432 1.413 1.00 53.01 C ATOM 614 CG1 ILE A 37 12.937 9.778 0.942 1.00 11.14 C ATOM 615 CG2 ILE A 37 14.706 11.474 0.409 1.00 45.24 C ATOM 616 CD1 ILE A 37 11.789 10.753 0.796 1.00 64.45 C ATOM 0 H ILE A 37 14.057 8.607 3.112 1.00 62.12 H new ATOM 0 HA ILE A 37 15.485 8.827 0.691 1.00 41.34 H new ATOM 0 HB ILE A 37 14.049 10.931 2.363 1.00 53.01 H new ATOM 0 HG12 ILE A 37 13.112 9.289 -0.016 1.00 11.14 H new ATOM 0 HG13 ILE A 37 12.654 8.999 1.650 1.00 11.14 H new ATOM 0 HG21 ILE A 37 13.925 12.222 0.270 1.00 45.24 H new ATOM 0 HG22 ILE A 37 15.609 11.958 0.781 1.00 45.24 H new ATOM 0 HG23 ILE A 37 14.920 10.991 -0.544 1.00 45.24 H new ATOM 0 HD11 ILE A 37 10.900 10.220 0.459 1.00 64.45 H new ATOM 0 HD12 ILE A 37 11.587 11.224 1.758 1.00 64.45 H new ATOM 0 HD13 ILE A 37 12.052 11.518 0.066 1.00 64.45 H new ATOM 628 N ASP A 38 16.595 10.715 3.190 1.00 73.23 N ATOM 629 CA ASP A 38 17.769 11.414 3.700 1.00 72.54 C ATOM 630 C ASP A 38 18.924 10.443 3.925 1.00 73.41 C ATOM 631 O ASP A 38 20.090 10.835 3.904 1.00 2.25 O ATOM 632 CB ASP A 38 17.432 12.136 5.005 1.00 52.33 C ATOM 633 CG ASP A 38 16.469 13.289 4.796 1.00 32.54 C ATOM 634 OD1 ASP A 38 16.520 13.916 3.718 1.00 12.23 O ATOM 635 OD2 ASP A 38 15.665 13.563 5.712 1.00 54.12 O ATOM 0 H ASP A 38 15.771 10.783 3.788 1.00 73.23 H new ATOM 0 HA ASP A 38 18.076 12.149 2.956 1.00 72.54 H new ATOM 0 HB2 ASP A 38 16.997 11.426 5.708 1.00 52.33 H new ATOM 0 HB3 ASP A 38 18.350 12.511 5.457 1.00 52.33 H new ATOM 640 N TRP A 39 18.591 9.175 4.141 1.00 54.34 N ATOM 641 CA TRP A 39 19.600 8.148 4.371 1.00 4.41 C ATOM 642 C TRP A 39 20.430 7.909 3.114 1.00 32.24 C ATOM 643 O TRP A 39 21.654 8.037 3.134 1.00 24.54 O ATOM 644 CB TRP A 39 18.938 6.844 4.816 1.00 21.45 C ATOM 645 CG TRP A 39 19.912 5.830 5.335 1.00 24.23 C ATOM 646 CD1 TRP A 39 20.365 5.710 6.618 1.00 31.33 C ATOM 647 CD2 TRP A 39 20.555 4.796 4.582 1.00 24.45 C ATOM 648 NE1 TRP A 39 21.251 4.663 6.708 1.00 35.13 N ATOM 649 CE2 TRP A 39 21.384 4.085 5.473 1.00 12.43 C ATOM 650 CE3 TRP A 39 20.510 4.399 3.243 1.00 24.13 C ATOM 651 CZ2 TRP A 39 22.160 3.004 5.066 1.00 73.42 C ATOM 652 CZ3 TRP A 39 21.281 3.325 2.840 1.00 4.24 C ATOM 653 CH2 TRP A 39 22.096 2.637 3.749 1.00 44.01 C ATOM 0 H TRP A 39 17.630 8.834 4.162 1.00 54.34 H new ATOM 0 HA TRP A 39 20.265 8.497 5.161 1.00 4.41 H new ATOM 0 HB2 TRP A 39 18.205 7.064 5.592 1.00 21.45 H new ATOM 0 HB3 TRP A 39 18.393 6.416 3.975 1.00 21.45 H new ATOM 0 HD1 TRP A 39 20.070 6.345 7.441 1.00 31.33 H new ATOM 0 HE1 TRP A 39 21.732 4.365 7.557 1.00 35.13 H new ATOM 0 HE3 TRP A 39 19.884 4.922 2.535 1.00 24.13 H new ATOM 0 HZ2 TRP A 39 22.790 2.474 5.764 1.00 73.42 H new ATOM 0 HZ3 TRP A 39 21.255 3.011 1.807 1.00 4.24 H new ATOM 0 HH2 TRP A 39 22.685 1.801 3.403 1.00 44.01 H new ATOM 664 N ILE A 40 19.756 7.561 2.023 1.00 11.32 N ATOM 665 CA ILE A 40 20.432 7.305 0.758 1.00 51.45 C ATOM 666 C ILE A 40 21.138 8.557 0.249 1.00 44.43 C ATOM 667 O ILE A 40 22.226 8.481 -0.323 1.00 41.22 O ATOM 668 CB ILE A 40 19.446 6.813 -0.318 1.00 53.21 C ATOM 669 CG1 ILE A 40 18.757 5.527 0.141 1.00 34.41 C ATOM 670 CG2 ILE A 40 20.169 6.591 -1.638 1.00 50.20 C ATOM 671 CD1 ILE A 40 17.445 5.260 -0.563 1.00 34.54 C ATOM 0 H ILE A 40 18.743 7.450 1.990 1.00 11.32 H new ATOM 0 HA ILE A 40 21.170 6.525 0.947 1.00 51.45 H new ATOM 0 HB ILE A 40 18.684 7.578 -0.468 1.00 53.21 H new ATOM 0 HG12 ILE A 40 19.428 4.685 -0.027 1.00 34.41 H new ATOM 0 HG13 ILE A 40 18.579 5.583 1.215 1.00 34.41 H new ATOM 0 HG21 ILE A 40 19.459 6.243 -2.388 1.00 50.20 H new ATOM 0 HG22 ILE A 40 20.617 7.528 -1.969 1.00 50.20 H new ATOM 0 HG23 ILE A 40 20.950 5.843 -1.504 1.00 50.20 H new ATOM 0 HD11 ILE A 40 17.013 4.332 -0.188 1.00 34.54 H new ATOM 0 HD12 ILE A 40 16.756 6.084 -0.374 1.00 34.54 H new ATOM 0 HD13 ILE A 40 17.619 5.171 -1.635 1.00 34.54 H new ATOM 683 N LYS A 41 20.514 9.711 0.462 1.00 32.52 N ATOM 684 CA LYS A 41 21.083 10.981 0.029 1.00 53.13 C ATOM 685 C LYS A 41 22.417 11.244 0.720 1.00 71.23 C ATOM 686 O LYS A 41 23.455 11.357 0.067 1.00 74.52 O ATOM 687 CB LYS A 41 20.110 12.126 0.322 1.00 21.44 C ATOM 688 CG LYS A 41 19.943 13.094 -0.836 1.00 10.14 C ATOM 689 CD LYS A 41 19.218 14.358 -0.405 1.00 54.03 C ATOM 690 CE LYS A 41 18.631 15.098 -1.598 1.00 62.40 C ATOM 691 NZ LYS A 41 17.483 14.363 -2.196 1.00 74.54 N ATOM 0 H LYS A 41 19.613 9.792 0.933 1.00 32.52 H new ATOM 0 HA LYS A 41 21.256 10.925 -1.046 1.00 53.13 H new ATOM 0 HB2 LYS A 41 19.137 11.708 0.578 1.00 21.44 H new ATOM 0 HB3 LYS A 41 20.461 12.675 1.196 1.00 21.44 H new ATOM 0 HG2 LYS A 41 20.922 13.354 -1.238 1.00 10.14 H new ATOM 0 HG3 LYS A 41 19.387 12.610 -1.639 1.00 10.14 H new ATOM 0 HD2 LYS A 41 18.421 14.102 0.293 1.00 54.03 H new ATOM 0 HD3 LYS A 41 19.909 15.012 0.126 1.00 54.03 H new ATOM 0 HE2 LYS A 41 18.304 16.090 -1.285 1.00 62.40 H new ATOM 0 HE3 LYS A 41 19.404 15.241 -2.353 1.00 62.40 H new ATOM 0 HZ1 LYS A 41 16.916 15.016 -2.775 1.00 74.54 H new ATOM 0 HZ2 LYS A 41 17.839 13.590 -2.794 1.00 74.54 H new ATOM 0 HZ3 LYS A 41 16.890 13.969 -1.438 1.00 74.54 H new ATOM 705 N LYS A 42 22.383 11.339 2.045 1.00 42.14 N ATOM 706 CA LYS A 42 23.590 11.586 2.825 1.00 34.44 C ATOM 707 C LYS A 42 24.680 10.579 2.474 1.00 22.43 C ATOM 708 O LYS A 42 25.871 10.880 2.566 1.00 54.44 O ATOM 709 CB LYS A 42 23.277 11.514 4.322 1.00 60.32 C ATOM 710 CG LYS A 42 24.189 12.377 5.176 1.00 64.01 C ATOM 711 CD LYS A 42 23.983 12.111 6.657 1.00 33.45 C ATOM 712 CE LYS A 42 25.267 12.319 7.446 1.00 54.53 C ATOM 713 NZ LYS A 42 26.091 11.080 7.502 1.00 14.33 N ATOM 0 H LYS A 42 21.533 11.249 2.601 1.00 42.14 H new ATOM 0 HA LYS A 42 23.952 12.585 2.583 1.00 34.44 H new ATOM 0 HB2 LYS A 42 22.244 11.821 4.484 1.00 60.32 H new ATOM 0 HB3 LYS A 42 23.357 10.478 4.652 1.00 60.32 H new ATOM 0 HG2 LYS A 42 25.228 12.182 4.912 1.00 64.01 H new ATOM 0 HG3 LYS A 42 23.998 13.429 4.965 1.00 64.01 H new ATOM 0 HD2 LYS A 42 23.207 12.773 7.042 1.00 33.45 H new ATOM 0 HD3 LYS A 42 23.630 11.090 6.798 1.00 33.45 H new ATOM 0 HE2 LYS A 42 25.848 13.121 6.990 1.00 54.53 H new ATOM 0 HE3 LYS A 42 25.023 12.639 8.459 1.00 54.53 H new ATOM 0 HZ1 LYS A 42 26.957 11.263 8.048 1.00 14.33 H new ATOM 0 HZ2 LYS A 42 25.547 10.321 7.960 1.00 14.33 H new ATOM 0 HZ3 LYS A 42 26.346 10.789 6.537 1.00 14.33 H new ATOM 727 N HIS A 43 24.266 9.381 2.071 1.00 44.40 N ATOM 728 CA HIS A 43 25.209 8.330 1.704 1.00 51.52 C ATOM 729 C HIS A 43 25.882 8.645 0.371 1.00 13.42 C ATOM 730 O HIS A 43 27.081 8.920 0.320 1.00 10.13 O ATOM 731 CB HIS A 43 24.494 6.981 1.621 1.00 2.34 C ATOM 732 CG HIS A 43 24.494 6.224 2.913 1.00 33.24 C ATOM 733 ND1 HIS A 43 25.004 4.949 3.038 1.00 35.34 N ATOM 734 CD2 HIS A 43 24.043 6.569 4.142 1.00 0.31 C ATOM 735 CE1 HIS A 43 24.865 4.542 4.288 1.00 71.04 C ATOM 736 NE2 HIS A 43 24.285 5.507 4.978 1.00 1.21 N ATOM 0 H HIS A 43 23.285 9.114 1.990 1.00 44.40 H new ATOM 0 HA HIS A 43 25.977 8.279 2.476 1.00 51.52 H new ATOM 0 HB2 HIS A 43 23.464 7.144 1.305 1.00 2.34 H new ATOM 0 HB3 HIS A 43 24.971 6.373 0.853 1.00 2.34 H new ATOM 0 HD2 HIS A 43 23.579 7.506 4.414 1.00 0.31 H new ATOM 0 HE1 HIS A 43 25.173 3.583 4.678 1.00 71.04 H new ATOM 0 HE2 HIS A 43 24.054 5.470 5.971 1.00 1.21 H new ATOM 744 N ILE A 44 25.102 8.603 -0.704 1.00 64.42 N ATOM 745 CA ILE A 44 25.623 8.884 -2.036 1.00 64.31 C ATOM 746 C ILE A 44 26.330 10.234 -2.076 1.00 44.32 C ATOM 747 O ILE A 44 25.980 11.153 -1.335 1.00 73.15 O ATOM 748 CB ILE A 44 24.503 8.872 -3.093 1.00 21.21 C ATOM 749 CG1 ILE A 44 23.539 10.037 -2.859 1.00 21.31 C ATOM 750 CG2 ILE A 44 23.758 7.546 -3.060 1.00 61.20 C ATOM 751 CD1 ILE A 44 22.415 10.103 -3.869 1.00 44.44 C ATOM 0 H ILE A 44 24.108 8.377 -0.679 1.00 64.42 H new ATOM 0 HA ILE A 44 26.338 8.095 -2.268 1.00 64.31 H new ATOM 0 HB ILE A 44 24.953 8.989 -4.079 1.00 21.21 H new ATOM 0 HG12 ILE A 44 23.114 9.951 -1.859 1.00 21.31 H new ATOM 0 HG13 ILE A 44 24.098 10.972 -2.888 1.00 21.31 H new ATOM 0 HG21 ILE A 44 22.970 7.553 -3.813 1.00 61.20 H new ATOM 0 HG22 ILE A 44 24.453 6.733 -3.270 1.00 61.20 H new ATOM 0 HG23 ILE A 44 23.317 7.401 -2.074 1.00 61.20 H new ATOM 0 HD11 ILE A 44 21.771 10.953 -3.642 1.00 44.44 H new ATOM 0 HD12 ILE A 44 22.831 10.221 -4.869 1.00 44.44 H new ATOM 0 HD13 ILE A 44 21.831 9.183 -3.825 1.00 44.44 H new TER 763 ILE A 44