USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 272 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 23 TYR OH : rot -176:sc= -0.441 USER MOD Single : A 26 CYS SG : rot 50:sc= -6.81! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.98! C(o=-2.5!,f=-2!) USER MOD Single : A 31 ASN : amide:sc= -0.0906 K(o=-0.091,f=-0.72) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 32.443 8.666 -0.153 1.00 0.00 N ATOM 71 CA ALA A 5 33.269 7.534 -0.509 1.00 0.00 C ATOM 72 C ALA A 5 32.409 6.360 -0.960 1.00 0.00 C ATOM 73 O ALA A 5 32.869 5.551 -1.745 1.00 0.00 O ATOM 74 CB ALA A 5 34.121 7.143 0.687 1.00 0.00 C ATOM 0 HA ALA A 5 33.918 7.810 -1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.746 6.290 0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.754 7.983 0.973 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.474 6.876 1.523 1.00 0.00 H new ATOM 80 N ILE A 6 31.152 6.284 -0.459 1.00 0.00 N ATOM 81 CA ILE A 6 30.341 5.094 -0.747 1.00 0.00 C ATOM 82 C ILE A 6 30.003 4.988 -2.262 1.00 0.00 C ATOM 83 O ILE A 6 29.533 3.959 -2.730 1.00 0.00 O ATOM 84 CB ILE A 6 29.078 5.001 0.144 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.380 5.233 1.645 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.317 3.672 -0.051 1.00 0.00 C ATOM 87 CD1 ILE A 6 29.769 4.006 2.469 1.00 0.00 C ATOM 0 H ILE A 6 30.703 6.996 0.116 1.00 0.00 H new ATOM 0 HA ILE A 6 30.951 4.228 -0.490 1.00 0.00 H new ATOM 0 HB ILE A 6 28.432 5.813 -0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 6 30.187 5.962 1.720 1.00 0.00 H new ATOM 0 HG13 ILE A 6 28.499 5.684 2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.440 3.657 0.596 1.00 0.00 H new ATOM 0 HG22 ILE A 6 28.002 3.582 -1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 6 28.971 2.838 0.204 1.00 0.00 H new ATOM 0 HD11 ILE A 6 29.954 4.304 3.501 1.00 0.00 H new ATOM 0 HD12 ILE A 6 28.959 3.277 2.441 1.00 0.00 H new ATOM 0 HD13 ILE A 6 30.672 3.560 2.053 1.00 0.00 H new ATOM 99 N GLU A 7 30.288 6.099 -2.983 1.00 0.00 N ATOM 100 CA GLU A 7 30.117 6.173 -4.431 1.00 0.00 C ATOM 101 C GLU A 7 31.474 6.117 -5.157 1.00 0.00 C ATOM 102 O GLU A 7 31.550 5.681 -6.296 1.00 0.00 O ATOM 103 CB GLU A 7 29.359 7.460 -4.785 1.00 0.00 C ATOM 104 CG GLU A 7 30.175 8.743 -4.536 1.00 0.00 C ATOM 105 CD GLU A 7 29.379 10.033 -4.818 1.00 0.00 C ATOM 106 OE1 GLU A 7 28.460 10.002 -5.635 1.00 0.00 O ATOM 107 OE2 GLU A 7 29.694 11.059 -4.216 1.00 0.00 O ATOM 0 H GLU A 7 30.641 6.960 -2.566 1.00 0.00 H new ATOM 0 HA GLU A 7 29.538 5.311 -4.763 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.067 7.423 -5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.441 7.504 -4.200 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.517 8.753 -3.501 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.065 8.728 -5.165 1.00 0.00 H new ATOM 114 N ARG A 8 32.519 6.587 -4.445 1.00 0.00 N ATOM 115 CA ARG A 8 33.881 6.629 -4.983 1.00 0.00 C ATOM 116 C ARG A 8 34.574 5.254 -4.878 1.00 0.00 C ATOM 117 O ARG A 8 35.529 4.965 -5.586 1.00 0.00 O ATOM 118 CB ARG A 8 34.666 7.719 -4.222 1.00 0.00 C ATOM 119 CG ARG A 8 35.400 8.703 -5.149 1.00 0.00 C ATOM 120 CD ARG A 8 35.475 10.126 -4.577 1.00 0.00 C ATOM 121 NE ARG A 8 34.244 10.851 -4.889 1.00 0.00 N ATOM 122 CZ ARG A 8 34.156 12.202 -4.848 1.00 0.00 C ATOM 123 NH1 ARG A 8 35.202 12.949 -4.498 1.00 0.00 N ATOM 124 NH2 ARG A 8 33.009 12.789 -5.168 1.00 0.00 N ATOM 0 H ARG A 8 32.438 6.943 -3.493 1.00 0.00 H new ATOM 0 HA ARG A 8 33.849 6.873 -6.045 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.977 8.275 -3.586 1.00 0.00 H new ATOM 0 HB3 ARG A 8 35.392 7.241 -3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 8 36.410 8.337 -5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.893 8.732 -6.113 1.00 0.00 H new ATOM 0 HD2 ARG A 8 35.621 10.087 -3.498 1.00 0.00 H new ATOM 0 HD3 ARG A 8 36.333 10.651 -4.996 1.00 0.00 H new ATOM 0 HE ARG A 8 33.415 10.316 -5.149 1.00 0.00 H new ATOM 0 HH11 ARG A 8 36.088 12.505 -4.255 1.00 0.00 H new ATOM 0 HH12 ARG A 8 35.117 13.965 -4.473 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.205 12.223 -5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.931 13.806 -5.141 1.00 0.00 H new ATOM 138 N LEU A 9 34.022 4.449 -3.954 1.00 0.00 N ATOM 139 CA LEU A 9 34.462 3.094 -3.656 1.00 0.00 C ATOM 140 C LEU A 9 33.703 2.118 -4.566 1.00 0.00 C ATOM 141 O LEU A 9 34.172 1.043 -4.917 1.00 0.00 O ATOM 142 CB LEU A 9 34.111 2.783 -2.205 1.00 0.00 C ATOM 143 CG LEU A 9 34.857 3.632 -1.161 1.00 0.00 C ATOM 144 CD1 LEU A 9 34.018 3.684 0.120 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.278 3.150 -0.887 1.00 0.00 C ATOM 0 H LEU A 9 33.231 4.743 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 9 35.536 2.999 -3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.039 2.924 -2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.321 1.731 -2.013 1.00 0.00 H new ATOM 0 HG LEU A 9 34.978 4.636 -1.567 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.535 4.283 0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 9 33.049 4.133 -0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.872 2.673 0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.744 3.795 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.249 2.126 -0.514 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.858 3.184 -1.809 1.00 0.00 H new ATOM 157 N LYS A 10 32.487 2.584 -4.900 1.00 0.00 N ATOM 158 CA LYS A 10 31.601 1.858 -5.795 1.00 0.00 C ATOM 159 C LYS A 10 32.023 2.081 -7.260 1.00 0.00 C ATOM 160 O LYS A 10 31.891 1.208 -8.108 1.00 0.00 O ATOM 161 CB LYS A 10 30.173 2.386 -5.568 1.00 0.00 C ATOM 162 CG LYS A 10 29.158 1.282 -5.303 1.00 0.00 C ATOM 163 CD LYS A 10 28.529 0.740 -6.589 1.00 0.00 C ATOM 164 CE LYS A 10 27.477 1.665 -7.196 1.00 0.00 C ATOM 165 NZ LYS A 10 27.729 1.853 -8.615 1.00 0.00 N ATOM 0 H LYS A 10 32.104 3.465 -4.556 1.00 0.00 H new ATOM 0 HA LYS A 10 31.649 0.788 -5.592 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.178 3.076 -4.724 1.00 0.00 H new ATOM 0 HB3 LYS A 10 29.860 2.955 -6.443 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.645 0.466 -4.769 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.372 1.665 -4.652 1.00 0.00 H new ATOM 0 HD2 LYS A 10 29.316 0.568 -7.323 1.00 0.00 H new ATOM 0 HD3 LYS A 10 28.072 -0.227 -6.380 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.483 1.242 -7.049 1.00 0.00 H new ATOM 0 HE3 LYS A 10 27.492 2.628 -6.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 27.006 2.484 -9.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 28.670 2.276 -8.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 27.692 0.933 -9.099 1.00 0.00 H new ATOM 179 N ALA A 11 32.527 3.315 -7.483 1.00 0.00 N ATOM 180 CA ALA A 11 32.926 3.767 -8.813 1.00 0.00 C ATOM 181 C ALA A 11 34.269 3.162 -9.237 1.00 0.00 C ATOM 182 O ALA A 11 34.569 3.064 -10.421 1.00 0.00 O ATOM 183 CB ALA A 11 33.031 5.294 -8.822 1.00 0.00 C ATOM 0 H ALA A 11 32.663 4.010 -6.749 1.00 0.00 H new ATOM 0 HA ALA A 11 32.168 3.436 -9.522 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.329 5.632 -9.814 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.064 5.727 -8.566 1.00 0.00 H new ATOM 0 HB3 ALA A 11 33.775 5.612 -8.092 1.00 0.00 H new ATOM 189 N LEU A 12 35.026 2.728 -8.206 1.00 0.00 N ATOM 190 CA LEU A 12 36.230 1.925 -8.394 1.00 0.00 C ATOM 191 C LEU A 12 35.912 0.625 -9.186 1.00 0.00 C ATOM 192 O LEU A 12 36.800 0.037 -9.793 1.00 0.00 O ATOM 193 CB LEU A 12 36.768 1.577 -6.998 1.00 0.00 C ATOM 194 CG LEU A 12 37.803 2.538 -6.378 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.703 2.551 -4.839 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.224 2.136 -6.771 1.00 0.00 C ATOM 0 H LEU A 12 34.812 2.929 -7.229 1.00 0.00 H new ATOM 0 HA LEU A 12 36.969 2.483 -8.969 1.00 0.00 H new ATOM 0 HB2 LEU A 12 35.920 1.510 -6.317 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.216 0.585 -7.047 1.00 0.00 H new ATOM 0 HG LEU A 12 37.583 3.534 -6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.445 3.238 -4.432 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.706 2.876 -4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.887 1.548 -4.454 1.00 0.00 H new ATOM 0 HD21 LEU A 12 39.936 2.829 -6.322 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.428 1.126 -6.416 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.324 2.166 -7.856 1.00 0.00 H new ATOM 208 N GLY A 13 34.613 0.234 -9.149 1.00 0.00 N ATOM 209 CA GLY A 13 34.107 -0.908 -9.918 1.00 0.00 C ATOM 210 C GLY A 13 33.316 -1.916 -9.057 1.00 0.00 C ATOM 211 O GLY A 13 32.782 -2.897 -9.561 1.00 0.00 O ATOM 0 H GLY A 13 33.901 0.703 -8.588 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.466 -0.543 -10.720 1.00 0.00 H new ATOM 0 HA3 GLY A 13 34.945 -1.421 -10.389 1.00 0.00 H new ATOM 215 N PHE A 14 33.293 -1.626 -7.741 1.00 0.00 N ATOM 216 CA PHE A 14 32.735 -2.524 -6.744 1.00 0.00 C ATOM 217 C PHE A 14 31.273 -2.129 -6.455 1.00 0.00 C ATOM 218 O PHE A 14 30.878 -1.017 -6.743 1.00 0.00 O ATOM 219 CB PHE A 14 33.596 -2.354 -5.485 1.00 0.00 C ATOM 220 CG PHE A 14 35.042 -2.717 -5.740 1.00 0.00 C ATOM 221 CD1 PHE A 14 35.502 -4.036 -5.654 1.00 0.00 C ATOM 222 CD2 PHE A 14 35.944 -1.723 -6.090 1.00 0.00 C ATOM 223 CE1 PHE A 14 36.833 -4.343 -5.906 1.00 0.00 C ATOM 224 CE2 PHE A 14 37.267 -2.033 -6.371 1.00 0.00 C ATOM 225 CZ PHE A 14 37.715 -3.338 -6.268 1.00 0.00 C ATOM 0 H PHE A 14 33.664 -0.759 -7.352 1.00 0.00 H new ATOM 0 HA PHE A 14 32.738 -3.560 -7.082 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.536 -1.322 -5.140 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.199 -2.981 -4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 14 34.814 -4.825 -5.388 1.00 0.00 H new ATOM 0 HD2 PHE A 14 35.613 -0.696 -6.144 1.00 0.00 H new ATOM 0 HE1 PHE A 14 37.179 -5.362 -5.820 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.950 -1.252 -6.671 1.00 0.00 H new ATOM 0 HZ PHE A 14 38.750 -3.573 -6.469 1.00 0.00 H new ATOM 235 N PRO A 15 30.490 -3.084 -5.864 1.00 0.00 N ATOM 236 CA PRO A 15 29.122 -2.826 -5.401 1.00 0.00 C ATOM 237 C PRO A 15 29.068 -2.079 -4.057 1.00 0.00 C ATOM 238 O PRO A 15 29.969 -2.203 -3.236 1.00 0.00 O ATOM 239 CB PRO A 15 28.525 -4.221 -5.222 1.00 0.00 C ATOM 240 CG PRO A 15 29.718 -5.115 -4.897 1.00 0.00 C ATOM 241 CD PRO A 15 30.888 -4.474 -5.657 1.00 0.00 C ATOM 0 HA PRO A 15 28.590 -2.192 -6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 15 27.788 -4.236 -4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 15 28.016 -4.553 -6.127 1.00 0.00 H new ATOM 0 HG2 PRO A 15 29.910 -5.148 -3.825 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.547 -6.141 -5.222 1.00 0.00 H new ATOM 0 HD2 PRO A 15 31.813 -4.538 -5.084 1.00 0.00 H new ATOM 0 HD3 PRO A 15 31.066 -4.979 -6.606 1.00 0.00 H new ATOM 249 N GLU A 16 27.969 -1.306 -3.880 1.00 0.00 N ATOM 250 CA GLU A 16 27.759 -0.493 -2.676 1.00 0.00 C ATOM 251 C GLU A 16 27.759 -1.320 -1.367 1.00 0.00 C ATOM 252 O GLU A 16 27.950 -0.797 -0.274 1.00 0.00 O ATOM 253 CB GLU A 16 26.443 0.314 -2.730 1.00 0.00 C ATOM 254 CG GLU A 16 25.879 0.652 -4.127 1.00 0.00 C ATOM 255 CD GLU A 16 24.769 -0.328 -4.553 1.00 0.00 C ATOM 256 OE1 GLU A 16 23.679 -0.267 -3.987 1.00 0.00 O ATOM 257 OE2 GLU A 16 25.009 -1.136 -5.449 1.00 0.00 O ATOM 0 H GLU A 16 27.216 -1.234 -4.564 1.00 0.00 H new ATOM 0 HA GLU A 16 28.611 0.187 -2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.682 -0.244 -2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.598 1.250 -2.193 1.00 0.00 H new ATOM 0 HG2 GLU A 16 25.484 1.668 -4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.686 0.627 -4.860 1.00 0.00 H new ATOM 264 N SER A 17 27.490 -2.624 -1.561 1.00 0.00 N ATOM 265 CA SER A 17 27.284 -3.526 -0.444 1.00 0.00 C ATOM 266 C SER A 17 28.612 -3.903 0.230 1.00 0.00 C ATOM 267 O SER A 17 28.684 -4.002 1.449 1.00 0.00 O ATOM 268 CB SER A 17 26.567 -4.788 -0.950 1.00 0.00 C ATOM 269 OG SER A 17 25.753 -5.378 0.045 1.00 0.00 O ATOM 0 H SER A 17 27.413 -3.062 -2.479 1.00 0.00 H new ATOM 0 HA SER A 17 26.672 -3.022 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 17 25.953 -4.533 -1.814 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.307 -5.513 -1.288 1.00 0.00 H new ATOM 0 HG SER A 17 25.316 -6.175 -0.320 1.00 0.00 H new ATOM 275 N LEU A 18 29.650 -4.095 -0.623 1.00 0.00 N ATOM 276 CA LEU A 18 30.973 -4.386 -0.077 1.00 0.00 C ATOM 277 C LEU A 18 31.685 -3.103 0.344 1.00 0.00 C ATOM 278 O LEU A 18 32.598 -3.137 1.157 1.00 0.00 O ATOM 279 CB LEU A 18 31.810 -5.251 -1.030 1.00 0.00 C ATOM 280 CG LEU A 18 32.343 -4.619 -2.321 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.354 -3.517 -2.070 1.00 0.00 C ATOM 282 CD2 LEU A 18 33.018 -5.711 -3.161 1.00 0.00 C ATOM 0 H LEU A 18 29.592 -4.054 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 18 30.840 -4.984 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.665 -5.628 -0.469 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.206 -6.114 -1.309 1.00 0.00 H new ATOM 0 HG LEU A 18 31.492 -4.174 -2.837 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.693 -3.110 -3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.890 -2.725 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.206 -3.922 -1.525 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.402 -5.275 -4.083 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.841 -6.148 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.291 -6.487 -3.402 1.00 0.00 H new ATOM 294 N VAL A 19 31.206 -1.993 -0.253 1.00 0.00 N ATOM 295 CA VAL A 19 31.787 -0.679 -0.036 1.00 0.00 C ATOM 296 C VAL A 19 31.584 -0.248 1.416 1.00 0.00 C ATOM 297 O VAL A 19 32.521 0.148 2.097 1.00 0.00 O ATOM 298 CB VAL A 19 31.118 0.318 -0.986 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.420 1.737 -0.579 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.531 0.144 -2.452 1.00 0.00 C ATOM 0 H VAL A 19 30.411 -1.995 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 19 32.858 -0.711 -0.235 1.00 0.00 H new ATOM 0 HB VAL A 19 30.051 0.110 -0.909 1.00 0.00 H new ATOM 0 HG11 VAL A 19 30.933 2.425 -1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 19 31.048 1.913 0.430 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.497 1.901 -0.603 1.00 0.00 H new ATOM 0 HG21 VAL A 19 31.017 0.884 -3.065 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.608 0.280 -2.545 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.261 -0.857 -2.790 1.00 0.00 H new ATOM 310 N ILE A 20 30.299 -0.340 1.814 1.00 0.00 N ATOM 311 CA ILE A 20 29.841 0.051 3.132 1.00 0.00 C ATOM 312 C ILE A 20 30.688 -0.612 4.215 1.00 0.00 C ATOM 313 O ILE A 20 31.240 0.047 5.087 1.00 0.00 O ATOM 314 CB ILE A 20 28.324 -0.265 3.249 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.559 0.951 3.762 1.00 0.00 C ATOM 316 CG2 ILE A 20 27.932 -1.513 4.063 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.944 1.347 5.191 1.00 0.00 C ATOM 0 H ILE A 20 29.555 -0.693 1.212 1.00 0.00 H new ATOM 0 HA ILE A 20 29.965 1.124 3.279 1.00 0.00 H new ATOM 0 HB ILE A 20 28.039 -0.512 2.226 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.742 1.795 3.096 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.490 0.742 3.725 1.00 0.00 H new ATOM 0 HG21 ILE A 20 26.847 -1.619 4.066 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.382 -2.398 3.612 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.289 -1.406 5.087 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.364 2.218 5.496 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.735 0.518 5.867 1.00 0.00 H new ATOM 0 HD13 ILE A 20 29.007 1.587 5.228 1.00 0.00 H new ATOM 329 N GLN A 21 30.756 -1.950 4.073 1.00 0.00 N ATOM 330 CA GLN A 21 31.409 -2.757 5.085 1.00 0.00 C ATOM 331 C GLN A 21 32.934 -2.742 4.917 1.00 0.00 C ATOM 332 O GLN A 21 33.650 -3.131 5.825 1.00 0.00 O ATOM 333 CB GLN A 21 30.875 -4.197 5.041 1.00 0.00 C ATOM 334 CG GLN A 21 30.965 -4.869 6.424 1.00 0.00 C ATOM 335 CD GLN A 21 31.662 -6.235 6.402 1.00 0.00 C ATOM 336 OE1 GLN A 21 32.842 -6.348 6.685 1.00 0.00 O ATOM 337 NE2 GLN A 21 30.806 -7.261 6.232 1.00 0.00 N ATOM 0 H GLN A 21 30.373 -2.471 3.284 1.00 0.00 H new ATOM 0 HA GLN A 21 31.181 -2.325 6.059 1.00 0.00 H new ATOM 0 HB2 GLN A 21 29.839 -4.193 4.703 1.00 0.00 H new ATOM 0 HB3 GLN A 21 31.445 -4.777 4.315 1.00 0.00 H new ATOM 0 HG2 GLN A 21 31.502 -4.208 7.105 1.00 0.00 H new ATOM 0 HG3 GLN A 21 29.959 -4.991 6.825 1.00 0.00 H new ATOM 0 HE21 GLN A 21 29.831 -7.078 5.995 1.00 0.00 H new ATOM 0 HE22 GLN A 21 31.133 -8.221 6.340 1.00 0.00 H new ATOM 346 N ALA A 22 33.387 -2.273 3.734 1.00 0.00 N ATOM 347 CA ALA A 22 34.820 -2.141 3.483 1.00 0.00 C ATOM 348 C ALA A 22 35.369 -0.820 4.022 1.00 0.00 C ATOM 349 O ALA A 22 36.556 -0.729 4.295 1.00 0.00 O ATOM 350 CB ALA A 22 35.145 -2.204 1.990 1.00 0.00 C ATOM 0 H ALA A 22 32.788 -1.988 2.959 1.00 0.00 H new ATOM 0 HA ALA A 22 35.288 -2.979 4.000 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.221 -2.102 1.847 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.814 -3.161 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.632 -1.394 1.471 1.00 0.00 H new ATOM 356 N TYR A 23 34.471 0.182 4.155 1.00 0.00 N ATOM 357 CA TYR A 23 34.871 1.484 4.685 1.00 0.00 C ATOM 358 C TYR A 23 34.863 1.409 6.213 1.00 0.00 C ATOM 359 O TYR A 23 35.837 1.738 6.874 1.00 0.00 O ATOM 360 CB TYR A 23 33.907 2.588 4.174 1.00 0.00 C ATOM 361 CG TYR A 23 34.606 3.844 3.769 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.534 3.792 2.741 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.340 5.078 4.372 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.197 4.933 2.324 1.00 0.00 C ATOM 365 CE2 TYR A 23 35.005 6.220 3.966 1.00 0.00 C ATOM 366 CZ TYR A 23 35.924 6.145 2.928 1.00 0.00 C ATOM 367 OH TYR A 23 36.571 7.263 2.430 1.00 0.00 O ATOM 0 H TYR A 23 33.485 0.107 3.905 1.00 0.00 H new ATOM 0 HA TYR A 23 35.874 1.739 4.343 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.344 2.204 3.323 1.00 0.00 H new ATOM 0 HB3 TYR A 23 33.184 2.819 4.956 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.743 2.848 2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.607 5.139 5.163 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.926 4.876 1.529 1.00 0.00 H new ATOM 0 HE2 TYR A 23 34.811 7.164 4.453 1.00 0.00 H new ATOM 0 HH TYR A 23 36.344 8.043 2.978 1.00 0.00 H new ATOM 377 N PHE A 24 33.700 0.925 6.696 1.00 0.00 N ATOM 378 CA PHE A 24 33.375 0.762 8.109 1.00 0.00 C ATOM 379 C PHE A 24 34.269 -0.295 8.788 1.00 0.00 C ATOM 380 O PHE A 24 34.627 -0.137 9.949 1.00 0.00 O ATOM 381 CB PHE A 24 31.879 0.404 8.247 1.00 0.00 C ATOM 382 CG PHE A 24 30.923 1.576 8.133 1.00 0.00 C ATOM 383 CD1 PHE A 24 30.969 2.477 7.072 1.00 0.00 C ATOM 384 CD2 PHE A 24 29.951 1.773 9.115 1.00 0.00 C ATOM 385 CE1 PHE A 24 30.096 3.556 6.999 1.00 0.00 C ATOM 386 CE2 PHE A 24 29.074 2.847 9.047 1.00 0.00 C ATOM 387 CZ PHE A 24 29.147 3.744 7.991 1.00 0.00 C ATOM 0 H PHE A 24 32.941 0.629 6.082 1.00 0.00 H new ATOM 0 HA PHE A 24 33.569 1.704 8.622 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.625 -0.328 7.481 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.724 -0.078 9.212 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.699 2.334 6.289 1.00 0.00 H new ATOM 0 HD2 PHE A 24 29.880 1.080 9.940 1.00 0.00 H new ATOM 0 HE1 PHE A 24 30.157 4.246 6.171 1.00 0.00 H new ATOM 0 HE2 PHE A 24 28.332 2.985 9.819 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.469 4.583 7.943 1.00 0.00 H new ATOM 397 N ALA A 25 34.632 -1.348 8.016 1.00 0.00 N ATOM 398 CA ALA A 25 35.591 -2.330 8.534 1.00 0.00 C ATOM 399 C ALA A 25 37.006 -1.732 8.624 1.00 0.00 C ATOM 400 O ALA A 25 37.795 -2.125 9.474 1.00 0.00 O ATOM 401 CB ALA A 25 35.634 -3.589 7.663 1.00 0.00 C ATOM 0 H ALA A 25 34.288 -1.528 7.073 1.00 0.00 H new ATOM 0 HA ALA A 25 35.251 -2.603 9.533 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.355 -4.294 8.077 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.647 -4.051 7.642 1.00 0.00 H new ATOM 0 HB3 ALA A 25 35.931 -3.320 6.649 1.00 0.00 H new ATOM 407 N CYS A 26 37.268 -0.762 7.721 1.00 0.00 N ATOM 408 CA CYS A 26 38.542 -0.038 7.738 1.00 0.00 C ATOM 409 C CYS A 26 38.492 1.208 8.646 1.00 0.00 C ATOM 410 O CYS A 26 39.492 1.903 8.763 1.00 0.00 O ATOM 411 CB CYS A 26 38.916 0.382 6.304 1.00 0.00 C ATOM 412 SG CYS A 26 40.271 -0.606 5.627 1.00 0.00 S ATOM 0 H CYS A 26 36.622 -0.472 6.987 1.00 0.00 H new ATOM 0 HA CYS A 26 39.298 -0.710 8.144 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.042 0.284 5.660 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.200 1.434 6.299 1.00 0.00 H new ATOM 0 HG CYS A 26 40.013 -1.869 5.796 1.00 0.00 H new ATOM 418 N GLU A 27 37.306 1.464 9.253 1.00 0.00 N ATOM 419 CA GLU A 27 37.072 2.669 10.055 1.00 0.00 C ATOM 420 C GLU A 27 37.226 3.948 9.204 1.00 0.00 C ATOM 421 O GLU A 27 38.126 4.750 9.410 1.00 0.00 O ATOM 422 CB GLU A 27 37.948 2.661 11.329 1.00 0.00 C ATOM 423 CG GLU A 27 38.029 4.017 12.058 1.00 0.00 C ATOM 424 CD GLU A 27 38.342 3.867 13.550 1.00 0.00 C ATOM 425 OE1 GLU A 27 39.437 3.415 13.882 1.00 0.00 O ATOM 426 OE2 GLU A 27 37.485 4.215 14.362 1.00 0.00 O ATOM 0 H GLU A 27 36.499 0.842 9.195 1.00 0.00 H new ATOM 0 HA GLU A 27 36.038 2.667 10.398 1.00 0.00 H new ATOM 0 HB2 GLU A 27 37.556 1.914 12.020 1.00 0.00 H new ATOM 0 HB3 GLU A 27 38.956 2.347 11.059 1.00 0.00 H new ATOM 0 HG2 GLU A 27 38.798 4.632 11.589 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.083 4.545 11.941 1.00 0.00 H new ATOM 433 N LYS A 28 36.278 4.073 8.252 1.00 0.00 N ATOM 434 CA LYS A 28 36.101 5.223 7.360 1.00 0.00 C ATOM 435 C LYS A 28 37.420 5.959 7.010 1.00 0.00 C ATOM 436 O LYS A 28 37.511 7.185 7.037 1.00 0.00 O ATOM 437 CB LYS A 28 35.114 6.217 7.988 1.00 0.00 C ATOM 438 CG LYS A 28 33.667 5.745 8.128 1.00 0.00 C ATOM 439 CD LYS A 28 33.438 4.498 8.969 1.00 0.00 C ATOM 440 CE LYS A 28 32.125 4.542 9.752 1.00 0.00 C ATOM 441 NZ LYS A 28 32.269 5.244 11.016 1.00 0.00 N ATOM 0 H LYS A 28 35.589 3.340 8.082 1.00 0.00 H new ATOM 0 HA LYS A 28 35.712 4.823 6.423 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.483 6.485 8.978 1.00 0.00 H new ATOM 0 HB3 LYS A 28 35.119 7.128 7.389 1.00 0.00 H new ATOM 0 HG2 LYS A 28 33.083 6.559 8.558 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.270 5.561 7.130 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.439 3.623 8.320 1.00 0.00 H new ATOM 0 HD3 LYS A 28 34.267 4.379 9.666 1.00 0.00 H new ATOM 0 HE2 LYS A 28 31.360 5.032 9.150 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.780 3.525 9.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 31.357 5.251 11.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.980 4.762 11.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 32.573 6.222 10.837 1.00 0.00 H new ATOM 455 N ASN A 29 38.443 5.123 6.743 1.00 0.00 N ATOM 456 CA ASN A 29 39.808 5.635 6.728 1.00 0.00 C ATOM 457 C ASN A 29 40.173 6.189 5.355 1.00 0.00 C ATOM 458 O ASN A 29 41.119 6.957 5.224 1.00 0.00 O ATOM 459 CB ASN A 29 40.782 4.507 7.106 1.00 0.00 C ATOM 460 CG ASN A 29 41.590 4.786 8.389 1.00 0.00 C ATOM 461 OD1 ASN A 29 42.325 3.728 8.772 1.00 0.00 O flip ATOM 462 ND2 ASN A 29 41.555 5.861 8.972 1.00 0.00 N flip ATOM 0 H ASN A 29 38.348 4.127 6.543 1.00 0.00 H new ATOM 0 HA ASN A 29 39.879 6.446 7.452 1.00 0.00 H new ATOM 0 HB2 ASN A 29 40.220 3.582 7.236 1.00 0.00 H new ATOM 0 HB3 ASN A 29 41.474 4.345 6.280 1.00 0.00 H new ATOM 0 HD21 ASN A 29 40.969 6.616 8.615 1.00 0.00 H new ATOM 0 HD22 ASN A 29 42.112 6.002 9.815 1.00 0.00 H new ATOM 469 N GLU A 30 39.364 5.769 4.365 1.00 0.00 N ATOM 470 CA GLU A 30 39.443 6.304 3.014 1.00 0.00 C ATOM 471 C GLU A 30 40.508 5.585 2.203 1.00 0.00 C ATOM 472 O GLU A 30 40.203 4.777 1.331 1.00 0.00 O ATOM 473 CB GLU A 30 39.456 7.856 2.946 1.00 0.00 C ATOM 474 CG GLU A 30 38.781 8.556 4.155 1.00 0.00 C ATOM 475 CD GLU A 30 38.025 9.844 3.778 1.00 0.00 C ATOM 476 OE1 GLU A 30 38.698 10.866 3.532 1.00 0.00 O ATOM 477 OE2 GLU A 30 36.811 9.833 3.743 1.00 0.00 O ATOM 0 H GLU A 30 38.646 5.055 4.488 1.00 0.00 H new ATOM 0 HA GLU A 30 38.503 6.077 2.511 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.489 8.196 2.875 1.00 0.00 H new ATOM 0 HB3 GLU A 30 38.953 8.172 2.032 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.085 7.861 4.625 1.00 0.00 H new ATOM 0 HG3 GLU A 30 39.543 8.796 4.897 1.00 0.00 H new ATOM 484 N ASN A 31 41.756 5.921 2.565 1.00 0.00 N ATOM 485 CA ASN A 31 42.936 5.309 1.983 1.00 0.00 C ATOM 486 C ASN A 31 42.988 3.803 2.284 1.00 0.00 C ATOM 487 O ASN A 31 43.264 2.997 1.406 1.00 0.00 O ATOM 488 CB ASN A 31 44.176 6.013 2.578 1.00 0.00 C ATOM 489 CG ASN A 31 44.885 6.871 1.523 1.00 0.00 C ATOM 490 OD1 ASN A 31 44.969 6.517 0.357 1.00 0.00 O ATOM 491 ND2 ASN A 31 45.384 8.018 2.018 1.00 0.00 N ATOM 0 H ASN A 31 41.964 6.627 3.271 1.00 0.00 H new ATOM 0 HA ASN A 31 42.910 5.422 0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 31 43.874 6.640 3.417 1.00 0.00 H new ATOM 0 HB3 ASN A 31 44.868 5.267 2.969 1.00 0.00 H new ATOM 0 HD21 ASN A 31 45.876 8.667 1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 31 45.270 8.239 3.007 1.00 0.00 H new ATOM 498 N LEU A 32 42.702 3.488 3.569 1.00 0.00 N ATOM 499 CA LEU A 32 42.730 2.099 4.028 1.00 0.00 C ATOM 500 C LEU A 32 41.623 1.270 3.365 1.00 0.00 C ATOM 501 O LEU A 32 41.765 0.073 3.153 1.00 0.00 O ATOM 502 CB LEU A 32 42.538 2.057 5.551 1.00 0.00 C ATOM 503 CG LEU A 32 43.313 0.917 6.224 1.00 0.00 C ATOM 504 CD1 LEU A 32 44.759 1.375 6.463 1.00 0.00 C ATOM 505 CD2 LEU A 32 42.652 0.451 7.533 1.00 0.00 C ATOM 0 H LEU A 32 42.455 4.170 4.286 1.00 0.00 H new ATOM 0 HA LEU A 32 43.695 1.674 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.858 3.007 5.978 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.477 1.948 5.775 1.00 0.00 H new ATOM 0 HG LEU A 32 43.305 0.053 5.560 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.320 0.573 6.941 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.224 1.625 5.509 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.760 2.253 7.108 1.00 0.00 H new ATOM 0 HD21 LEU A 32 43.239 -0.357 7.970 1.00 0.00 H new ATOM 0 HD22 LEU A 32 42.605 1.285 8.234 1.00 0.00 H new ATOM 0 HD23 LEU A 32 41.643 0.095 7.324 1.00 0.00 H new ATOM 517 N ALA A 33 40.525 1.993 3.061 1.00 0.00 N ATOM 518 CA ALA A 33 39.391 1.361 2.412 1.00 0.00 C ATOM 519 C ALA A 33 39.698 1.017 0.955 1.00 0.00 C ATOM 520 O ALA A 33 39.310 -0.037 0.482 1.00 0.00 O ATOM 521 CB ALA A 33 38.181 2.267 2.473 1.00 0.00 C ATOM 0 H ALA A 33 40.413 2.988 3.254 1.00 0.00 H new ATOM 0 HA ALA A 33 39.182 0.434 2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.337 1.781 1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.929 2.468 3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.404 3.206 1.966 1.00 0.00 H new ATOM 527 N ALA A 34 40.449 1.928 0.297 1.00 0.00 N ATOM 528 CA ALA A 34 40.954 1.674 -1.055 1.00 0.00 C ATOM 529 C ALA A 34 42.160 0.703 -1.043 1.00 0.00 C ATOM 530 O ALA A 34 42.843 0.530 -2.046 1.00 0.00 O ATOM 531 CB ALA A 34 41.356 3.006 -1.695 1.00 0.00 C ATOM 0 H ALA A 34 40.713 2.835 0.682 1.00 0.00 H new ATOM 0 HA ALA A 34 40.163 1.202 -1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 34 41.733 2.827 -2.702 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.487 3.663 -1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.134 3.478 -1.095 1.00 0.00 H new ATOM 537 N ASN A 35 42.363 0.085 0.138 1.00 0.00 N ATOM 538 CA ASN A 35 43.349 -0.962 0.351 1.00 0.00 C ATOM 539 C ASN A 35 42.642 -2.262 0.781 1.00 0.00 C ATOM 540 O ASN A 35 43.156 -3.355 0.580 1.00 0.00 O ATOM 541 CB ASN A 35 44.329 -0.498 1.446 1.00 0.00 C ATOM 542 CG ASN A 35 45.740 -0.496 0.856 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.128 0.407 0.131 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.394 -1.649 1.083 1.00 0.00 N ATOM 0 H ASN A 35 41.830 0.313 0.977 1.00 0.00 H new ATOM 0 HA ASN A 35 43.897 -1.156 -0.571 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.062 0.499 1.797 1.00 0.00 H new ATOM 0 HB3 ASN A 35 44.278 -1.163 2.308 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.292 -1.823 0.632 1.00 0.00 H new ATOM 0 HD22 ASN A 35 45.992 -2.349 1.707 1.00 0.00 H new ATOM 551 N PHE A 36 41.445 -2.086 1.371 1.00 0.00 N ATOM 552 CA PHE A 36 40.612 -3.235 1.725 1.00 0.00 C ATOM 553 C PHE A 36 39.721 -3.627 0.533 1.00 0.00 C ATOM 554 O PHE A 36 39.227 -4.738 0.442 1.00 0.00 O ATOM 555 CB PHE A 36 39.748 -2.891 2.946 1.00 0.00 C ATOM 556 CG PHE A 36 39.253 -4.131 3.644 1.00 0.00 C ATOM 557 CD1 PHE A 36 40.046 -4.741 4.611 1.00 0.00 C ATOM 558 CD2 PHE A 36 38.019 -4.688 3.331 1.00 0.00 C ATOM 559 CE1 PHE A 36 39.619 -5.895 5.251 1.00 0.00 C ATOM 560 CE2 PHE A 36 37.586 -5.845 3.971 1.00 0.00 C ATOM 561 CZ PHE A 36 38.387 -6.447 4.930 1.00 0.00 C ATOM 0 H PHE A 36 41.045 -1.177 1.606 1.00 0.00 H new ATOM 0 HA PHE A 36 41.253 -4.081 1.973 1.00 0.00 H new ATOM 0 HB2 PHE A 36 40.328 -2.287 3.644 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.898 -2.286 2.632 1.00 0.00 H new ATOM 0 HD1 PHE A 36 41.004 -4.312 4.866 1.00 0.00 H new ATOM 0 HD2 PHE A 36 37.392 -4.220 2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 36 40.244 -6.363 5.997 1.00 0.00 H new ATOM 0 HE2 PHE A 36 36.627 -6.274 3.721 1.00 0.00 H new ATOM 0 HZ PHE A 36 38.052 -7.345 5.427 1.00 0.00 H new ATOM 571 N LEU A 37 39.544 -2.656 -0.369 1.00 0.00 N ATOM 572 CA LEU A 37 38.732 -2.865 -1.553 1.00 0.00 C ATOM 573 C LEU A 37 39.587 -3.425 -2.689 1.00 0.00 C ATOM 574 O LEU A 37 39.146 -4.282 -3.447 1.00 0.00 O ATOM 575 CB LEU A 37 38.085 -1.519 -1.898 1.00 0.00 C ATOM 576 CG LEU A 37 36.797 -1.317 -1.074 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.659 0.035 -0.386 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.607 -1.574 -1.974 1.00 0.00 C ATOM 0 H LEU A 37 39.954 -1.725 -0.295 1.00 0.00 H new ATOM 0 HA LEU A 37 37.948 -3.603 -1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.785 -0.709 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.853 -1.481 -2.962 1.00 0.00 H new ATOM 0 HG LEU A 37 36.847 -2.030 -0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.719 0.069 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.489 0.178 0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.670 0.827 -1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.686 -1.436 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.627 -0.876 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.651 -2.595 -2.352 1.00 0.00 H new ATOM 590 N LEU A 38 40.816 -2.877 -2.765 1.00 0.00 N ATOM 591 CA LEU A 38 41.684 -3.131 -3.912 1.00 0.00 C ATOM 592 C LEU A 38 42.860 -4.048 -3.541 1.00 0.00 C ATOM 593 O LEU A 38 43.627 -4.465 -4.402 1.00 0.00 O ATOM 594 CB LEU A 38 42.214 -1.800 -4.458 1.00 0.00 C ATOM 595 CG LEU A 38 41.212 -0.638 -4.408 1.00 0.00 C ATOM 596 CD1 LEU A 38 41.807 0.594 -5.092 1.00 0.00 C ATOM 597 CD2 LEU A 38 39.871 -0.980 -5.042 1.00 0.00 C ATOM 0 H LEU A 38 41.218 -2.266 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 38 41.095 -3.638 -4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.102 -1.520 -3.892 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.527 -1.947 -5.492 1.00 0.00 H new ATOM 0 HG LEU A 38 41.023 -0.431 -3.355 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.090 1.414 -5.052 1.00 0.00 H new ATOM 0 HD12 LEU A 38 42.723 0.888 -4.580 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.033 0.359 -6.132 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.207 -0.118 -4.975 1.00 0.00 H new ATOM 0 HD22 LEU A 38 40.020 -1.243 -6.089 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.425 -1.824 -4.516 1.00 0.00 H new