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+ -128:sc= -0.762 (180deg=-1.26) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -0.0112 K(o=-0.011,f=-1) USER MOD Single : A 23 TYR OH : rot 50:sc= -1.36 USER MOD Single : A 26 CYS SG : rot 60:sc= -5.37 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0.241 X(o=0.24,f=-0.12) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 35 ASN : amide:sc= -0.279 K(o=-0.28,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 31.962 8.617 0.081 1.00 0.00 N ATOM 71 CA ALA A 5 32.893 7.584 -0.334 1.00 0.00 C ATOM 72 C ALA A 5 32.144 6.363 -0.864 1.00 0.00 C ATOM 73 O ALA A 5 32.699 5.619 -1.654 1.00 0.00 O ATOM 74 CB ALA A 5 33.778 7.182 0.839 1.00 0.00 C ATOM 0 HA ALA A 5 33.516 7.981 -1.135 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.474 6.406 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.337 8.050 1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.157 6.801 1.650 1.00 0.00 H new ATOM 80 N ILE A 6 30.870 6.183 -0.427 1.00 0.00 N ATOM 81 CA ILE A 6 30.142 4.974 -0.827 1.00 0.00 C ATOM 82 C ILE A 6 29.912 4.916 -2.359 1.00 0.00 C ATOM 83 O ILE A 6 29.550 3.878 -2.884 1.00 0.00 O ATOM 84 CB ILE A 6 28.827 4.748 -0.041 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.047 4.922 1.468 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.216 3.361 -0.275 1.00 0.00 C ATOM 87 CD1 ILE A 6 27.794 4.686 2.327 1.00 0.00 C ATOM 0 H ILE A 6 30.356 6.829 0.172 1.00 0.00 H new ATOM 0 HA ILE A 6 30.793 4.142 -0.557 1.00 0.00 H new ATOM 0 HB ILE A 6 28.134 5.500 -0.418 1.00 0.00 H new ATOM 0 HG12 ILE A 6 29.828 4.233 1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 6 29.415 5.931 1.655 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.297 3.266 0.304 1.00 0.00 H new ATOM 0 HG22 ILE A 6 27.992 3.236 -1.334 1.00 0.00 H new ATOM 0 HG23 ILE A 6 28.924 2.594 0.039 1.00 0.00 H new ATOM 0 HD11 ILE A 6 28.041 4.830 3.379 1.00 0.00 H new ATOM 0 HD12 ILE A 6 27.016 5.392 2.037 1.00 0.00 H new ATOM 0 HD13 ILE A 6 27.435 3.668 2.175 1.00 0.00 H new ATOM 99 N GLU A 7 30.157 6.065 -3.037 1.00 0.00 N ATOM 100 CA GLU A 7 30.074 6.138 -4.495 1.00 0.00 C ATOM 101 C GLU A 7 31.477 6.125 -5.143 1.00 0.00 C ATOM 102 O GLU A 7 31.638 5.706 -6.276 1.00 0.00 O ATOM 103 CB GLU A 7 29.278 7.383 -4.921 1.00 0.00 C ATOM 104 CG GLU A 7 29.951 8.737 -4.589 1.00 0.00 C ATOM 105 CD GLU A 7 29.678 9.857 -5.616 1.00 0.00 C ATOM 106 OE1 GLU A 7 29.356 9.559 -6.766 1.00 0.00 O ATOM 107 OE2 GLU A 7 29.810 11.026 -5.257 1.00 0.00 O ATOM 0 H GLU A 7 30.412 6.945 -2.588 1.00 0.00 H new ATOM 0 HA GLU A 7 29.547 5.252 -4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 7 29.105 7.335 -5.996 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.301 7.353 -4.439 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.607 9.068 -3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.028 8.584 -4.514 1.00 0.00 H new ATOM 114 N ARG A 8 32.465 6.610 -4.359 1.00 0.00 N ATOM 115 CA ARG A 8 33.843 6.735 -4.824 1.00 0.00 C ATOM 116 C ARG A 8 34.586 5.380 -4.759 1.00 0.00 C ATOM 117 O ARG A 8 35.535 5.130 -5.482 1.00 0.00 O ATOM 118 CB ARG A 8 34.530 7.826 -3.973 1.00 0.00 C ATOM 119 CG ARG A 8 35.328 8.822 -4.825 1.00 0.00 C ATOM 120 CD ARG A 8 35.380 10.247 -4.244 1.00 0.00 C ATOM 121 NE ARG A 8 34.246 11.070 -4.673 1.00 0.00 N ATOM 122 CZ ARG A 8 34.059 11.454 -5.962 1.00 0.00 C ATOM 123 NH1 ARG A 8 34.893 11.082 -6.933 1.00 0.00 N ATOM 124 NH2 ARG A 8 33.016 12.217 -6.275 1.00 0.00 N ATOM 0 H ARG A 8 32.321 6.920 -3.398 1.00 0.00 H new ATOM 0 HA ARG A 8 33.865 7.029 -5.873 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.775 8.366 -3.402 1.00 0.00 H new ATOM 0 HB3 ARG A 8 35.197 7.353 -3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 8 36.346 8.451 -4.940 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.889 8.864 -5.822 1.00 0.00 H new ATOM 0 HD2 ARG A 8 35.393 10.192 -3.155 1.00 0.00 H new ATOM 0 HD3 ARG A 8 36.309 10.727 -4.550 1.00 0.00 H new ATOM 0 HE ARG A 8 33.567 11.368 -3.972 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.697 10.493 -6.717 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.727 11.386 -7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.362 12.510 -5.549 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.870 12.509 -7.241 1.00 0.00 H new ATOM 138 N LEU A 9 34.054 4.547 -3.843 1.00 0.00 N ATOM 139 CA LEU A 9 34.511 3.203 -3.535 1.00 0.00 C ATOM 140 C LEU A 9 33.840 2.197 -4.480 1.00 0.00 C ATOM 141 O LEU A 9 34.363 1.142 -4.802 1.00 0.00 O ATOM 142 CB LEU A 9 34.080 2.891 -2.113 1.00 0.00 C ATOM 143 CG LEU A 9 34.765 3.755 -1.050 1.00 0.00 C ATOM 144 CD1 LEU A 9 33.896 3.748 0.211 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.206 3.324 -0.794 1.00 0.00 C ATOM 0 H LEU A 9 33.252 4.821 -3.275 1.00 0.00 H new ATOM 0 HA LEU A 9 35.593 3.136 -3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.001 3.024 -2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.288 1.842 -1.903 1.00 0.00 H new ATOM 0 HG LEU A 9 34.850 4.781 -1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.367 4.359 0.981 1.00 0.00 H new ATOM 0 HD12 LEU A 9 32.912 4.155 -0.023 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.789 2.726 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.648 3.967 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.221 2.290 -0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.780 3.407 -1.717 1.00 0.00 H new ATOM 157 N LYS A 10 32.627 2.623 -4.879 1.00 0.00 N ATOM 158 CA LYS A 10 31.807 1.884 -5.825 1.00 0.00 C ATOM 159 C LYS A 10 32.274 2.153 -7.268 1.00 0.00 C ATOM 160 O LYS A 10 32.160 1.311 -8.143 1.00 0.00 O ATOM 161 CB LYS A 10 30.352 2.358 -5.653 1.00 0.00 C ATOM 162 CG LYS A 10 29.373 1.221 -5.358 1.00 0.00 C ATOM 163 CD LYS A 10 28.515 0.852 -6.580 1.00 0.00 C ATOM 164 CE LYS A 10 27.024 1.091 -6.339 1.00 0.00 C ATOM 165 NZ LYS A 10 26.747 2.406 -5.774 1.00 0.00 N ATOM 0 H LYS A 10 32.199 3.488 -4.549 1.00 0.00 H new ATOM 0 HA LYS A 10 31.891 0.814 -5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.308 3.085 -4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 10 30.036 2.873 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.929 0.343 -5.030 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.721 1.512 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 10 28.840 1.439 -7.439 1.00 0.00 H new ATOM 0 HD3 LYS A 10 28.676 -0.196 -6.831 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.487 0.985 -7.281 1.00 0.00 H new ATOM 0 HE3 LYS A 10 26.642 0.324 -5.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 26.159 2.301 -4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 27.642 2.871 -5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 26.241 2.985 -6.474 1.00 0.00 H new ATOM 179 N ALA A 11 32.793 3.392 -7.444 1.00 0.00 N ATOM 180 CA ALA A 11 33.240 3.875 -8.747 1.00 0.00 C ATOM 181 C ALA A 11 34.579 3.241 -9.157 1.00 0.00 C ATOM 182 O ALA A 11 34.908 3.176 -10.330 1.00 0.00 O ATOM 183 CB ALA A 11 33.372 5.400 -8.694 1.00 0.00 C ATOM 0 H ALA A 11 32.907 4.068 -6.689 1.00 0.00 H new ATOM 0 HA ALA A 11 32.502 3.589 -9.496 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.706 5.770 -9.663 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.405 5.841 -8.450 1.00 0.00 H new ATOM 0 HB3 ALA A 11 34.099 5.676 -7.930 1.00 0.00 H new ATOM 189 N LEU A 12 35.291 2.740 -8.118 1.00 0.00 N ATOM 190 CA LEU A 12 36.472 1.898 -8.293 1.00 0.00 C ATOM 191 C LEU A 12 36.128 0.622 -9.115 1.00 0.00 C ATOM 192 O LEU A 12 37.007 0.009 -9.701 1.00 0.00 O ATOM 193 CB LEU A 12 36.989 1.516 -6.890 1.00 0.00 C ATOM 194 CG LEU A 12 37.986 2.504 -6.241 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.705 2.705 -4.742 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.428 2.017 -6.378 1.00 0.00 C ATOM 0 H LEU A 12 35.053 2.915 -7.142 1.00 0.00 H new ATOM 0 HA LEU A 12 37.239 2.440 -8.846 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.131 1.408 -6.226 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.467 0.539 -6.955 1.00 0.00 H new ATOM 0 HG LEU A 12 37.853 3.447 -6.771 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.429 3.406 -4.327 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.698 3.102 -4.611 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.788 1.749 -4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 12 40.101 2.736 -5.911 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.533 1.049 -5.887 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.680 1.918 -7.434 1.00 0.00 H new ATOM 208 N GLY A 13 34.812 0.286 -9.130 1.00 0.00 N ATOM 209 CA GLY A 13 34.276 -0.806 -9.948 1.00 0.00 C ATOM 210 C GLY A 13 33.490 -1.848 -9.127 1.00 0.00 C ATOM 211 O GLY A 13 33.055 -2.866 -9.653 1.00 0.00 O ATOM 0 H GLY A 13 34.105 0.768 -8.575 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.624 -0.390 -10.716 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.098 -1.303 -10.463 1.00 0.00 H new ATOM 215 N PHE A 14 33.354 -1.545 -7.820 1.00 0.00 N ATOM 216 CA PHE A 14 32.800 -2.467 -6.852 1.00 0.00 C ATOM 217 C PHE A 14 31.345 -2.114 -6.547 1.00 0.00 C ATOM 218 O PHE A 14 30.926 -0.968 -6.844 1.00 0.00 O ATOM 219 CB PHE A 14 33.681 -2.353 -5.600 1.00 0.00 C ATOM 220 CG PHE A 14 35.105 -2.776 -5.885 1.00 0.00 C ATOM 221 CD1 PHE A 14 35.499 -4.118 -5.834 1.00 0.00 C ATOM 222 CD2 PHE A 14 36.050 -1.821 -6.234 1.00 0.00 C ATOM 223 CE1 PHE A 14 36.812 -4.485 -6.104 1.00 0.00 C ATOM 224 CE2 PHE A 14 37.352 -2.189 -6.539 1.00 0.00 C ATOM 225 CZ PHE A 14 37.738 -3.519 -6.460 1.00 0.00 C ATOM 0 H PHE A 14 33.631 -0.648 -7.422 1.00 0.00 H new ATOM 0 HA PHE A 14 32.795 -3.490 -7.228 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.671 -1.325 -5.239 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.268 -2.974 -4.805 1.00 0.00 H new ATOM 0 HD1 PHE A 14 34.774 -4.878 -5.582 1.00 0.00 H new ATOM 0 HD2 PHE A 14 35.768 -0.779 -6.268 1.00 0.00 H new ATOM 0 HE1 PHE A 14 37.109 -5.521 -6.036 1.00 0.00 H new ATOM 0 HE2 PHE A 14 38.068 -1.438 -6.839 1.00 0.00 H new ATOM 0 HZ PHE A 14 38.758 -3.800 -6.676 1.00 0.00 H new ATOM 235 N PRO A 15 30.572 -3.056 -5.962 1.00 0.00 N ATOM 236 CA PRO A 15 29.207 -2.829 -5.470 1.00 0.00 C ATOM 237 C PRO A 15 29.187 -2.160 -4.083 1.00 0.00 C ATOM 238 O PRO A 15 29.996 -2.494 -3.228 1.00 0.00 O ATOM 239 CB PRO A 15 28.614 -4.233 -5.344 1.00 0.00 C ATOM 240 CG PRO A 15 29.814 -5.134 -5.062 1.00 0.00 C ATOM 241 CD PRO A 15 30.994 -4.458 -5.770 1.00 0.00 C ATOM 0 HA PRO A 15 28.659 -2.168 -6.141 1.00 0.00 H new ATOM 0 HB2 PRO A 15 27.882 -4.283 -4.538 1.00 0.00 H new ATOM 0 HB3 PRO A 15 28.101 -4.530 -6.259 1.00 0.00 H new ATOM 0 HG2 PRO A 15 29.996 -5.225 -3.991 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.649 -6.141 -5.444 1.00 0.00 H new ATOM 0 HD2 PRO A 15 31.902 -4.518 -5.169 1.00 0.00 H new ATOM 0 HD3 PRO A 15 31.210 -4.939 -6.724 1.00 0.00 H new ATOM 249 N GLU A 16 28.221 -1.221 -3.904 1.00 0.00 N ATOM 250 CA GLU A 16 28.026 -0.471 -2.654 1.00 0.00 C ATOM 251 C GLU A 16 27.953 -1.384 -1.401 1.00 0.00 C ATOM 252 O GLU A 16 28.164 -0.945 -0.279 1.00 0.00 O ATOM 253 CB GLU A 16 26.764 0.417 -2.747 1.00 0.00 C ATOM 254 CG GLU A 16 26.243 0.943 -1.390 1.00 0.00 C ATOM 255 CD GLU A 16 25.311 2.171 -1.511 1.00 0.00 C ATOM 256 OE1 GLU A 16 25.613 3.080 -2.284 1.00 0.00 O ATOM 257 OE2 GLU A 16 24.295 2.211 -0.816 1.00 0.00 O ATOM 0 H GLU A 16 27.555 -0.968 -4.634 1.00 0.00 H new ATOM 0 HA GLU A 16 28.906 0.160 -2.530 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.982 1.268 -3.392 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.970 -0.153 -3.229 1.00 0.00 H new ATOM 0 HG2 GLU A 16 25.707 0.141 -0.882 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.094 1.206 -0.762 1.00 0.00 H new ATOM 264 N SER A 17 27.627 -2.664 -1.656 1.00 0.00 N ATOM 265 CA SER A 17 27.413 -3.606 -0.572 1.00 0.00 C ATOM 266 C SER A 17 28.726 -3.948 0.159 1.00 0.00 C ATOM 267 O SER A 17 28.767 -3.986 1.377 1.00 0.00 O ATOM 268 CB SER A 17 26.772 -4.875 -1.157 1.00 0.00 C ATOM 269 OG SER A 17 25.872 -5.495 -0.261 1.00 0.00 O ATOM 0 H SER A 17 27.510 -3.054 -2.591 1.00 0.00 H new ATOM 0 HA SER A 17 26.753 -3.154 0.168 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.245 -4.620 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.556 -5.583 -1.425 1.00 0.00 H new ATOM 0 HG SER A 17 25.491 -6.295 -0.681 1.00 0.00 H new ATOM 275 N LEU A 18 29.789 -4.175 -0.659 1.00 0.00 N ATOM 276 CA LEU A 18 31.103 -4.416 -0.071 1.00 0.00 C ATOM 277 C LEU A 18 31.762 -3.107 0.356 1.00 0.00 C ATOM 278 O LEU A 18 32.649 -3.107 1.198 1.00 0.00 O ATOM 279 CB LEU A 18 32.019 -5.224 -1.002 1.00 0.00 C ATOM 280 CG LEU A 18 32.457 -4.592 -2.328 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.280 -3.328 -2.156 1.00 0.00 C ATOM 282 CD2 LEU A 18 33.289 -5.600 -3.117 1.00 0.00 C ATOM 0 H LEU A 18 29.753 -4.193 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 18 30.947 -5.023 0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.919 -5.477 -0.442 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.513 -6.161 -1.233 1.00 0.00 H new ATOM 0 HG LEU A 18 31.543 -4.318 -2.855 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.554 -2.936 -3.136 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.694 -2.583 -1.618 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.183 -3.556 -1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.602 -5.154 -4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.169 -5.878 -2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.690 -6.489 -3.317 1.00 0.00 H new ATOM 294 N VAL A 19 31.289 -2.015 -0.280 1.00 0.00 N ATOM 295 CA VAL A 19 31.872 -0.696 -0.090 1.00 0.00 C ATOM 296 C VAL A 19 31.680 -0.249 1.364 1.00 0.00 C ATOM 297 O VAL A 19 32.612 0.140 2.044 1.00 0.00 O ATOM 298 CB VAL A 19 31.198 0.305 -1.037 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.431 1.727 -0.597 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.659 0.202 -2.499 1.00 0.00 C ATOM 0 H VAL A 19 30.502 -2.034 -0.929 1.00 0.00 H new ATOM 0 HA VAL A 19 32.938 -0.737 -0.311 1.00 0.00 H new ATOM 0 HB VAL A 19 30.142 0.040 -0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 19 30.939 2.408 -1.291 1.00 0.00 H new ATOM 0 HG12 VAL A 19 31.022 1.870 0.403 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.501 1.933 -0.584 1.00 0.00 H new ATOM 0 HG21 VAL A 19 31.133 0.945 -3.099 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.732 0.383 -2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.439 -0.795 -2.881 1.00 0.00 H new ATOM 310 N ILE A 20 30.391 -0.336 1.756 1.00 0.00 N ATOM 311 CA ILE A 20 29.923 0.014 3.081 1.00 0.00 C ATOM 312 C ILE A 20 30.769 -0.651 4.162 1.00 0.00 C ATOM 313 O ILE A 20 31.350 -0.003 5.015 1.00 0.00 O ATOM 314 CB ILE A 20 28.407 -0.313 3.178 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.645 0.929 3.621 1.00 0.00 C ATOM 316 CG2 ILE A 20 27.986 -1.529 4.020 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.887 1.302 5.081 1.00 0.00 C ATOM 0 H ILE A 20 29.647 -0.659 1.138 1.00 0.00 H new ATOM 0 HA ILE A 20 30.041 1.084 3.254 1.00 0.00 H new ATOM 0 HB ILE A 20 28.144 -0.620 2.166 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.933 1.768 2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.578 0.765 3.468 1.00 0.00 H new ATOM 0 HG21 ILE A 20 26.901 -1.631 3.994 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.445 -2.430 3.613 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.313 -1.389 5.050 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.314 2.195 5.328 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.573 0.480 5.724 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.948 1.498 5.235 1.00 0.00 H new ATOM 329 N GLN A 21 30.805 -1.987 4.046 1.00 0.00 N ATOM 330 CA GLN A 21 31.450 -2.769 5.082 1.00 0.00 C ATOM 331 C GLN A 21 32.970 -2.701 4.957 1.00 0.00 C ATOM 332 O GLN A 21 33.674 -2.950 5.922 1.00 0.00 O ATOM 333 CB GLN A 21 30.919 -4.209 5.039 1.00 0.00 C ATOM 334 CG GLN A 21 30.230 -4.609 6.349 1.00 0.00 C ATOM 335 CD GLN A 21 31.232 -4.959 7.462 1.00 0.00 C ATOM 336 OE1 GLN A 21 32.336 -5.420 7.222 1.00 0.00 O ATOM 337 NE2 GLN A 21 30.688 -4.859 8.688 1.00 0.00 N ATOM 0 H GLN A 21 30.409 -2.521 3.273 1.00 0.00 H new ATOM 0 HA GLN A 21 31.207 -2.350 6.059 1.00 0.00 H new ATOM 0 HB2 GLN A 21 30.214 -4.311 4.214 1.00 0.00 H new ATOM 0 HB3 GLN A 21 31.744 -4.893 4.840 1.00 0.00 H new ATOM 0 HG2 GLN A 21 29.592 -3.791 6.684 1.00 0.00 H new ATOM 0 HG3 GLN A 21 29.581 -5.466 6.167 1.00 0.00 H new ATOM 0 HE21 GLN A 21 29.756 -4.460 8.802 1.00 0.00 H new ATOM 0 HE22 GLN A 21 31.207 -5.182 9.504 1.00 0.00 H new ATOM 346 N ALA A 22 33.435 -2.332 3.741 1.00 0.00 N ATOM 347 CA ALA A 22 34.866 -2.202 3.517 1.00 0.00 C ATOM 348 C ALA A 22 35.398 -0.848 3.994 1.00 0.00 C ATOM 349 O ALA A 22 36.587 -0.702 4.205 1.00 0.00 O ATOM 350 CB ALA A 22 35.257 -2.367 2.039 1.00 0.00 C ATOM 0 H ALA A 22 32.849 -2.128 2.932 1.00 0.00 H new ATOM 0 HA ALA A 22 35.314 -3.008 4.098 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.337 -2.260 1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.955 -3.355 1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.757 -1.604 1.443 1.00 0.00 H new ATOM 356 N TYR A 23 34.468 0.124 4.141 1.00 0.00 N ATOM 357 CA TYR A 23 34.856 1.450 4.616 1.00 0.00 C ATOM 358 C TYR A 23 34.883 1.428 6.138 1.00 0.00 C ATOM 359 O TYR A 23 35.889 1.697 6.768 1.00 0.00 O ATOM 360 CB TYR A 23 33.856 2.518 4.103 1.00 0.00 C ATOM 361 CG TYR A 23 34.546 3.789 3.704 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.509 3.705 2.721 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.248 5.032 4.262 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.184 4.832 2.292 1.00 0.00 C ATOM 365 CE2 TYR A 23 34.927 6.170 3.837 1.00 0.00 C ATOM 366 CZ TYR A 23 35.881 6.071 2.836 1.00 0.00 C ATOM 367 OH TYR A 23 36.521 7.188 2.334 1.00 0.00 O ATOM 0 H TYR A 23 33.474 0.011 3.941 1.00 0.00 H new ATOM 0 HA TYR A 23 35.844 1.708 4.236 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.307 2.120 3.249 1.00 0.00 H new ATOM 0 HB3 TYR A 23 33.124 2.732 4.881 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.739 2.746 2.281 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.489 5.112 5.026 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.948 4.748 1.533 1.00 0.00 H new ATOM 0 HE2 TYR A 23 34.711 7.128 4.286 1.00 0.00 H new ATOM 0 HH TYR A 23 36.454 7.192 1.356 1.00 0.00 H new ATOM 377 N PHE A 24 33.692 1.055 6.646 1.00 0.00 N ATOM 378 CA PHE A 24 33.373 0.966 8.059 1.00 0.00 C ATOM 379 C PHE A 24 34.270 -0.064 8.790 1.00 0.00 C ATOM 380 O PHE A 24 34.617 0.134 9.944 1.00 0.00 O ATOM 381 CB PHE A 24 31.883 0.595 8.195 1.00 0.00 C ATOM 382 CG PHE A 24 30.922 1.749 8.001 1.00 0.00 C ATOM 383 CD1 PHE A 24 30.835 2.436 6.793 1.00 0.00 C ATOM 384 CD2 PHE A 24 30.077 2.135 9.039 1.00 0.00 C ATOM 385 CE1 PHE A 24 29.942 3.483 6.621 1.00 0.00 C ATOM 386 CE2 PHE A 24 29.176 3.181 8.871 1.00 0.00 C ATOM 387 CZ PHE A 24 29.109 3.859 7.663 1.00 0.00 C ATOM 0 H PHE A 24 32.905 0.801 6.049 1.00 0.00 H new ATOM 0 HA PHE A 24 33.564 1.930 8.531 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.648 -0.181 7.467 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.719 0.166 9.183 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.476 2.148 5.973 1.00 0.00 H new ATOM 0 HD2 PHE A 24 30.122 1.616 9.985 1.00 0.00 H new ATOM 0 HE1 PHE A 24 29.896 4.005 5.676 1.00 0.00 H new ATOM 0 HE2 PHE A 24 28.526 3.467 9.685 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.412 4.674 7.535 1.00 0.00 H new ATOM 397 N ALA A 25 34.645 -1.147 8.059 1.00 0.00 N ATOM 398 CA ALA A 25 35.595 -2.117 8.615 1.00 0.00 C ATOM 399 C ALA A 25 37.000 -1.503 8.736 1.00 0.00 C ATOM 400 O ALA A 25 37.724 -1.772 9.681 1.00 0.00 O ATOM 401 CB ALA A 25 35.686 -3.380 7.749 1.00 0.00 C ATOM 0 H ALA A 25 34.312 -1.357 7.118 1.00 0.00 H new ATOM 0 HA ALA A 25 35.223 -2.388 9.603 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.399 -4.075 8.193 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.706 -3.853 7.692 1.00 0.00 H new ATOM 0 HB3 ALA A 25 36.018 -3.111 6.746 1.00 0.00 H new ATOM 407 N CYS A 26 37.321 -0.660 7.729 1.00 0.00 N ATOM 408 CA CYS A 26 38.599 0.050 7.714 1.00 0.00 C ATOM 409 C CYS A 26 38.548 1.364 8.524 1.00 0.00 C ATOM 410 O CYS A 26 39.521 2.102 8.525 1.00 0.00 O ATOM 411 CB CYS A 26 39.019 0.325 6.256 1.00 0.00 C ATOM 412 SG CYS A 26 40.516 -0.571 5.756 1.00 0.00 S ATOM 0 H CYS A 26 36.716 -0.463 6.932 1.00 0.00 H new ATOM 0 HA CYS A 26 39.342 -0.586 8.195 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.200 0.049 5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.185 1.395 6.129 1.00 0.00 H new ATOM 0 HG CYS A 26 40.315 -1.850 5.871 1.00 0.00 H new ATOM 418 N GLU A 27 37.387 1.626 9.185 1.00 0.00 N ATOM 419 CA GLU A 27 37.145 2.873 9.919 1.00 0.00 C ATOM 420 C GLU A 27 37.256 4.102 8.996 1.00 0.00 C ATOM 421 O GLU A 27 38.096 4.970 9.175 1.00 0.00 O ATOM 422 CB GLU A 27 38.079 2.986 11.134 1.00 0.00 C ATOM 423 CG GLU A 27 37.873 4.274 11.968 1.00 0.00 C ATOM 424 CD GLU A 27 39.227 4.966 12.228 1.00 0.00 C ATOM 425 OE1 GLU A 27 39.678 5.735 11.365 1.00 0.00 O ATOM 426 OE2 GLU A 27 39.820 4.733 13.269 1.00 0.00 O ATOM 0 H GLU A 27 36.604 0.974 9.216 1.00 0.00 H new ATOM 0 HA GLU A 27 36.121 2.847 10.293 1.00 0.00 H new ATOM 0 HB2 GLU A 27 37.927 2.120 11.778 1.00 0.00 H new ATOM 0 HB3 GLU A 27 39.113 2.950 10.790 1.00 0.00 H new ATOM 0 HG2 GLU A 27 37.205 4.954 11.440 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.394 4.029 12.916 1.00 0.00 H new ATOM 433 N LYS A 28 36.336 4.089 8.014 1.00 0.00 N ATOM 434 CA LYS A 28 36.104 5.127 7.015 1.00 0.00 C ATOM 435 C LYS A 28 37.353 5.983 6.670 1.00 0.00 C ATOM 436 O LYS A 28 37.315 7.208 6.644 1.00 0.00 O ATOM 437 CB LYS A 28 34.943 6.030 7.473 1.00 0.00 C ATOM 438 CG LYS A 28 33.691 5.306 7.997 1.00 0.00 C ATOM 439 CD LYS A 28 33.819 4.761 9.416 1.00 0.00 C ATOM 440 CE LYS A 28 32.478 4.724 10.147 1.00 0.00 C ATOM 441 NZ LYS A 28 32.595 4.090 11.453 1.00 0.00 N ATOM 0 H LYS A 28 35.700 3.301 7.897 1.00 0.00 H new ATOM 0 HA LYS A 28 35.849 4.609 6.091 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.311 6.691 8.258 1.00 0.00 H new ATOM 0 HB3 LYS A 28 34.649 6.662 6.635 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.847 5.995 7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.457 4.481 7.325 1.00 0.00 H new ATOM 0 HD2 LYS A 28 34.238 3.756 9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 28 34.520 5.379 9.978 1.00 0.00 H new ATOM 0 HE2 LYS A 28 32.101 5.740 10.268 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.749 4.183 9.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 31.666 4.083 11.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.931 3.113 11.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 33.272 4.621 12.037 1.00 0.00 H new ATOM 455 N ASN A 29 38.463 5.243 6.459 1.00 0.00 N ATOM 456 CA ASN A 29 39.784 5.858 6.424 1.00 0.00 C ATOM 457 C ASN A 29 40.134 6.392 5.035 1.00 0.00 C ATOM 458 O ASN A 29 41.023 7.217 4.891 1.00 0.00 O ATOM 459 CB ASN A 29 40.834 4.835 6.899 1.00 0.00 C ATOM 460 CG ASN A 29 41.516 5.300 8.193 1.00 0.00 C ATOM 461 OD1 ASN A 29 42.003 6.413 8.299 1.00 0.00 O ATOM 462 ND2 ASN A 29 41.519 4.369 9.170 1.00 0.00 N ATOM 0 H ASN A 29 38.460 4.233 6.313 1.00 0.00 H new ATOM 0 HA ASN A 29 39.779 6.716 7.096 1.00 0.00 H new ATOM 0 HB2 ASN A 29 40.356 3.869 7.063 1.00 0.00 H new ATOM 0 HB3 ASN A 29 41.584 4.691 6.121 1.00 0.00 H new ATOM 0 HD21 ASN A 29 41.949 4.577 10.071 1.00 0.00 H new ATOM 0 HD22 ASN A 29 41.091 3.458 9.007 1.00 0.00 H new ATOM 469 N GLU A 30 39.362 5.887 4.049 1.00 0.00 N ATOM 470 CA GLU A 30 39.423 6.354 2.671 1.00 0.00 C ATOM 471 C GLU A 30 40.522 5.634 1.889 1.00 0.00 C ATOM 472 O GLU A 30 40.258 4.843 0.997 1.00 0.00 O ATOM 473 CB GLU A 30 39.400 7.892 2.507 1.00 0.00 C ATOM 474 CG GLU A 30 38.661 8.668 3.634 1.00 0.00 C ATOM 475 CD GLU A 30 37.779 9.841 3.157 1.00 0.00 C ATOM 476 OE1 GLU A 30 37.456 9.922 1.973 1.00 0.00 O ATOM 477 OE2 GLU A 30 37.406 10.663 3.996 1.00 0.00 O ATOM 0 H GLU A 30 38.681 5.142 4.199 1.00 0.00 H new ATOM 0 HA GLU A 30 38.482 6.066 2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.428 8.251 2.455 1.00 0.00 H new ATOM 0 HB3 GLU A 30 38.929 8.133 1.554 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.036 7.966 4.186 1.00 0.00 H new ATOM 0 HG3 GLU A 30 39.403 9.054 4.334 1.00 0.00 H new ATOM 484 N ASN A 31 41.759 5.951 2.312 1.00 0.00 N ATOM 485 CA ASN A 31 42.963 5.333 1.790 1.00 0.00 C ATOM 486 C ASN A 31 43.012 3.836 2.137 1.00 0.00 C ATOM 487 O ASN A 31 43.310 3.007 1.296 1.00 0.00 O ATOM 488 CB ASN A 31 44.165 6.051 2.418 1.00 0.00 C ATOM 489 CG ASN A 31 44.369 7.442 1.798 1.00 0.00 C ATOM 490 OD1 ASN A 31 43.553 7.960 1.054 1.00 0.00 O ATOM 491 ND2 ASN A 31 45.550 7.989 2.150 1.00 0.00 N ATOM 0 H ASN A 31 41.939 6.651 3.032 1.00 0.00 H new ATOM 0 HA ASN A 31 42.979 5.420 0.704 1.00 0.00 H new ATOM 0 HB2 ASN A 31 44.013 6.148 3.493 1.00 0.00 H new ATOM 0 HB3 ASN A 31 45.064 5.452 2.276 1.00 0.00 H new ATOM 0 HD21 ASN A 31 45.817 8.904 1.787 1.00 0.00 H new ATOM 0 HD22 ASN A 31 46.177 7.488 2.779 1.00 0.00 H new ATOM 498 N LEU A 32 42.698 3.559 3.425 1.00 0.00 N ATOM 499 CA LEU A 32 42.739 2.187 3.927 1.00 0.00 C ATOM 500 C LEU A 32 41.645 1.313 3.294 1.00 0.00 C ATOM 501 O LEU A 32 41.800 0.114 3.127 1.00 0.00 O ATOM 502 CB LEU A 32 42.567 2.207 5.457 1.00 0.00 C ATOM 503 CG LEU A 32 43.270 1.033 6.151 1.00 0.00 C ATOM 504 CD1 LEU A 32 44.791 1.210 6.089 1.00 0.00 C ATOM 505 CD2 LEU A 32 42.797 0.884 7.602 1.00 0.00 C ATOM 0 H LEU A 32 42.421 4.259 4.114 1.00 0.00 H new ATOM 0 HA LEU A 32 43.702 1.754 3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.962 3.144 5.850 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.504 2.182 5.699 1.00 0.00 H new ATOM 0 HG LEU A 32 43.006 0.118 5.621 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.276 0.369 6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.111 1.250 5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 32 45.070 2.137 6.590 1.00 0.00 H new ATOM 0 HD21 LEU A 32 43.312 0.044 8.068 1.00 0.00 H new ATOM 0 HD22 LEU A 32 43.020 1.798 8.153 1.00 0.00 H new ATOM 0 HD23 LEU A 32 41.722 0.704 7.618 1.00 0.00 H new ATOM 517 N ALA A 33 40.545 2.016 2.948 1.00 0.00 N ATOM 518 CA ALA A 33 39.430 1.374 2.278 1.00 0.00 C ATOM 519 C ALA A 33 39.758 1.023 0.826 1.00 0.00 C ATOM 520 O ALA A 33 39.374 -0.032 0.355 1.00 0.00 O ATOM 521 CB ALA A 33 38.248 2.313 2.298 1.00 0.00 C ATOM 0 H ALA A 33 40.420 3.013 3.125 1.00 0.00 H new ATOM 0 HA ALA A 33 39.208 0.446 2.805 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.402 1.843 1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.980 2.538 3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.508 3.237 1.781 1.00 0.00 H new ATOM 527 N ALA A 34 40.514 1.929 0.164 1.00 0.00 N ATOM 528 CA ALA A 34 41.028 1.656 -1.184 1.00 0.00 C ATOM 529 C ALA A 34 42.223 0.674 -1.154 1.00 0.00 C ATOM 530 O ALA A 34 42.929 0.498 -2.136 1.00 0.00 O ATOM 531 CB ALA A 34 41.469 2.968 -1.842 1.00 0.00 C ATOM 0 H ALA A 34 40.775 2.840 0.540 1.00 0.00 H new ATOM 0 HA ALA A 34 40.225 1.195 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 34 41.850 2.763 -2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.618 3.645 -1.910 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.253 3.430 -1.242 1.00 0.00 H new ATOM 537 N ASN A 35 42.389 0.050 0.032 1.00 0.00 N ATOM 538 CA ASN A 35 43.335 -1.028 0.245 1.00 0.00 C ATOM 539 C ASN A 35 42.576 -2.290 0.685 1.00 0.00 C ATOM 540 O ASN A 35 43.042 -3.397 0.480 1.00 0.00 O ATOM 541 CB ASN A 35 44.333 -0.589 1.333 1.00 0.00 C ATOM 542 CG ASN A 35 45.796 -0.729 0.874 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.113 -0.809 -0.302 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.658 -0.770 1.907 1.00 0.00 N ATOM 0 H ASN A 35 41.857 0.295 0.867 1.00 0.00 H new ATOM 0 HA ASN A 35 43.876 -1.253 -0.674 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.138 0.448 1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 35 44.177 -1.189 2.230 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.658 -0.875 1.733 1.00 0.00 H new ATOM 0 HD22 ASN A 35 46.312 -0.696 2.864 1.00 0.00 H new ATOM 551 N PHE A 36 41.392 -2.073 1.300 1.00 0.00 N ATOM 552 CA PHE A 36 40.571 -3.208 1.722 1.00 0.00 C ATOM 553 C PHE A 36 39.609 -3.656 0.595 1.00 0.00 C ATOM 554 O PHE A 36 39.040 -4.735 0.618 1.00 0.00 O ATOM 555 CB PHE A 36 39.794 -2.842 2.997 1.00 0.00 C ATOM 556 CG PHE A 36 39.243 -4.056 3.706 1.00 0.00 C ATOM 557 CD1 PHE A 36 40.061 -5.116 4.087 1.00 0.00 C ATOM 558 CD2 PHE A 36 37.890 -4.124 3.990 1.00 0.00 C ATOM 559 CE1 PHE A 36 39.526 -6.226 4.732 1.00 0.00 C ATOM 560 CE2 PHE A 36 37.344 -5.225 4.638 1.00 0.00 C ATOM 561 CZ PHE A 36 38.166 -6.281 5.011 1.00 0.00 C ATOM 0 H PHE A 36 41.002 -1.153 1.506 1.00 0.00 H new ATOM 0 HA PHE A 36 41.228 -4.050 1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 36 40.450 -2.296 3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.974 -2.172 2.739 1.00 0.00 H new ATOM 0 HD1 PHE A 36 41.120 -5.076 3.880 1.00 0.00 H new ATOM 0 HD2 PHE A 36 37.247 -3.306 3.702 1.00 0.00 H new ATOM 0 HE1 PHE A 36 40.168 -7.046 5.016 1.00 0.00 H new ATOM 0 HE2 PHE A 36 36.286 -5.260 4.851 1.00 0.00 H new ATOM 0 HZ PHE A 36 37.750 -7.141 5.515 1.00 0.00 H new ATOM 571 N LEU A 37 39.480 -2.741 -0.385 1.00 0.00 N ATOM 572 CA LEU A 37 38.647 -2.937 -1.553 1.00 0.00 C ATOM 573 C LEU A 37 39.471 -3.548 -2.691 1.00 0.00 C ATOM 574 O LEU A 37 38.997 -4.402 -3.424 1.00 0.00 O ATOM 575 CB LEU A 37 38.091 -1.562 -1.944 1.00 0.00 C ATOM 576 CG LEU A 37 36.828 -1.226 -1.139 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.745 0.200 -0.618 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.631 -1.524 -2.016 1.00 0.00 C ATOM 0 H LEU A 37 39.962 -1.842 -0.374 1.00 0.00 H new ATOM 0 HA LEU A 37 37.829 -3.627 -1.345 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.849 -0.798 -1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.861 -1.549 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 37 36.855 -1.842 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.815 0.331 -0.064 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.591 0.396 0.041 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.769 0.896 -1.457 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.715 -1.295 -1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.679 -0.913 -2.918 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.635 -2.579 -2.292 1.00 0.00 H new ATOM 590 N LEU A 38 40.720 -3.039 -2.791 1.00 0.00 N ATOM 591 CA LEU A 38 41.581 -3.383 -3.918 1.00 0.00 C ATOM 592 C LEU A 38 42.641 -4.427 -3.538 1.00 0.00 C ATOM 593 O LEU A 38 43.256 -5.030 -4.404 1.00 0.00 O ATOM 594 CB LEU A 38 42.255 -2.124 -4.482 1.00 0.00 C ATOM 595 CG LEU A 38 41.366 -0.870 -4.542 1.00 0.00 C ATOM 596 CD1 LEU A 38 42.068 0.227 -5.352 1.00 0.00 C ATOM 597 CD2 LEU A 38 39.958 -1.133 -5.078 1.00 0.00 C ATOM 0 H LEU A 38 41.138 -2.402 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 38 40.946 -3.825 -4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.131 -1.899 -3.874 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.613 -2.344 -5.488 1.00 0.00 H new ATOM 0 HG LEU A 38 41.225 -0.537 -3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.434 1.113 -5.391 1.00 0.00 H new ATOM 0 HD12 LEU A 38 43.016 0.480 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.254 -0.131 -6.365 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.393 -0.201 -5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 38 40.023 -1.531 -6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.453 -1.855 -4.436 1.00 0.00 H new