USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=3 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= -0.0402 K(o=-0.04,f=-1.6) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.414 USER MOD Single : A 26 CYS SG : rot 171:sc= -3.19! USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0.0824 K(o=0.082,f=-0.5) USER MOD Single : A 31 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.3!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 70 N ALA A 5 32.267 8.582 -0.069 1.00 0.00 N ATOM 71 CA ALA A 5 33.114 7.470 -0.424 1.00 0.00 C ATOM 72 C ALA A 5 32.266 6.303 -0.904 1.00 0.00 C ATOM 73 O ALA A 5 32.732 5.520 -1.709 1.00 0.00 O ATOM 74 CB ALA A 5 33.920 7.067 0.799 1.00 0.00 C ATOM 0 HA ALA A 5 33.788 7.757 -1.231 1.00 0.00 H new ATOM 0 HB1 ALA A 5 34.567 6.226 0.548 1.00 0.00 H new ATOM 0 HB2 ALA A 5 34.530 7.909 1.126 1.00 0.00 H new ATOM 0 HB3 ALA A 5 33.242 6.776 1.602 1.00 0.00 H new ATOM 80 N ILE A 6 31.012 6.198 -0.407 1.00 0.00 N ATOM 81 CA ILE A 6 30.221 5.013 -0.753 1.00 0.00 C ATOM 82 C ILE A 6 29.925 4.942 -2.279 1.00 0.00 C ATOM 83 O ILE A 6 29.503 3.910 -2.780 1.00 0.00 O ATOM 84 CB ILE A 6 28.935 4.893 0.098 1.00 0.00 C ATOM 85 CG1 ILE A 6 29.176 5.042 1.618 1.00 0.00 C ATOM 86 CG2 ILE A 6 28.205 3.572 -0.177 1.00 0.00 C ATOM 87 CD1 ILE A 6 29.551 3.768 2.379 1.00 0.00 C ATOM 0 H ILE A 6 30.554 6.879 0.199 1.00 0.00 H new ATOM 0 HA ILE A 6 30.832 4.145 -0.506 1.00 0.00 H new ATOM 0 HB ILE A 6 28.311 5.731 -0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 6 29.969 5.774 1.767 1.00 0.00 H new ATOM 0 HG13 ILE A 6 28.273 5.454 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 6 27.306 3.519 0.437 1.00 0.00 H new ATOM 0 HG22 ILE A 6 27.929 3.521 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 6 28.861 2.736 0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 6 29.693 4.003 3.434 1.00 0.00 H new ATOM 0 HD12 ILE A 6 28.752 3.034 2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 6 30.475 3.359 1.970 1.00 0.00 H new ATOM 99 N GLU A 7 30.193 6.076 -2.973 1.00 0.00 N ATOM 100 CA GLU A 7 30.046 6.182 -4.421 1.00 0.00 C ATOM 101 C GLU A 7 31.414 6.192 -5.130 1.00 0.00 C ATOM 102 O GLU A 7 31.525 5.773 -6.269 1.00 0.00 O ATOM 103 CB GLU A 7 29.250 7.453 -4.749 1.00 0.00 C ATOM 104 CG GLU A 7 30.041 8.756 -4.533 1.00 0.00 C ATOM 105 CD GLU A 7 29.155 9.994 -4.749 1.00 0.00 C ATOM 106 OE1 GLU A 7 28.192 10.165 -4.003 1.00 0.00 O ATOM 107 OE2 GLU A 7 29.438 10.778 -5.657 1.00 0.00 O ATOM 0 H GLU A 7 30.517 6.936 -2.531 1.00 0.00 H new ATOM 0 HA GLU A 7 29.507 5.308 -4.786 1.00 0.00 H new ATOM 0 HB2 GLU A 7 28.921 7.407 -5.787 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.352 7.478 -4.131 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.450 8.772 -3.523 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.887 8.788 -5.220 1.00 0.00 H new ATOM 114 N ARG A 8 32.426 6.706 -4.396 1.00 0.00 N ATOM 115 CA ARG A 8 33.792 6.820 -4.914 1.00 0.00 C ATOM 116 C ARG A 8 34.531 5.474 -4.832 1.00 0.00 C ATOM 117 O ARG A 8 35.493 5.231 -5.542 1.00 0.00 O ATOM 118 CB ARG A 8 34.536 7.912 -4.112 1.00 0.00 C ATOM 119 CG ARG A 8 35.245 8.935 -5.017 1.00 0.00 C ATOM 120 CD ARG A 8 35.380 10.336 -4.395 1.00 0.00 C ATOM 121 NE ARG A 8 36.725 10.583 -3.885 1.00 0.00 N ATOM 122 CZ ARG A 8 37.053 11.771 -3.327 1.00 0.00 C ATOM 123 NH1 ARG A 8 36.187 12.774 -3.300 1.00 0.00 N ATOM 124 NH2 ARG A 8 38.259 11.936 -2.795 1.00 0.00 N ATOM 0 H ARG A 8 32.314 7.047 -3.441 1.00 0.00 H new ATOM 0 HA ARG A 8 33.758 7.101 -5.967 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.826 8.432 -3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 8 35.270 7.440 -3.459 1.00 0.00 H new ATOM 0 HG2 ARG A 8 36.239 8.560 -5.262 1.00 0.00 H new ATOM 0 HG3 ARG A 8 34.696 9.017 -5.955 1.00 0.00 H new ATOM 0 HD2 ARG A 8 35.132 11.089 -5.143 1.00 0.00 H new ATOM 0 HD3 ARG A 8 34.660 10.443 -3.584 1.00 0.00 H new ATOM 0 HE ARG A 8 37.429 9.848 -3.950 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.258 12.656 -3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 8 36.450 13.663 -2.875 1.00 0.00 H new ATOM 0 HH21 ARG A 8 38.932 11.169 -2.809 1.00 0.00 H new ATOM 0 HH22 ARG A 8 38.512 12.829 -2.373 1.00 0.00 H new ATOM 138 N LEU A 9 34.002 4.638 -3.920 1.00 0.00 N ATOM 139 CA LEU A 9 34.482 3.296 -3.641 1.00 0.00 C ATOM 140 C LEU A 9 33.772 2.330 -4.596 1.00 0.00 C ATOM 141 O LEU A 9 34.305 1.319 -5.017 1.00 0.00 O ATOM 142 CB LEU A 9 34.116 2.926 -2.207 1.00 0.00 C ATOM 143 CG LEU A 9 34.822 3.762 -1.126 1.00 0.00 C ATOM 144 CD1 LEU A 9 34.010 3.684 0.172 1.00 0.00 C ATOM 145 CD2 LEU A 9 36.268 3.347 -0.895 1.00 0.00 C ATOM 0 H LEU A 9 33.202 4.899 -3.344 1.00 0.00 H new ATOM 0 HA LEU A 9 35.563 3.242 -3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 9 33.038 3.032 -2.083 1.00 0.00 H new ATOM 0 HB3 LEU A 9 34.353 1.874 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 9 34.868 4.793 -1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 9 34.502 4.274 0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 9 33.008 4.077 -0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 9 33.941 2.646 0.496 1.00 0.00 H new ATOM 0 HD21 LEU A 9 36.708 3.976 -0.121 1.00 0.00 H new ATOM 0 HD22 LEU A 9 36.301 2.305 -0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 9 36.832 3.463 -1.820 1.00 0.00 H new ATOM 157 N LYS A 10 32.524 2.726 -4.896 1.00 0.00 N ATOM 158 CA LYS A 10 31.688 1.985 -5.831 1.00 0.00 C ATOM 159 C LYS A 10 32.137 2.250 -7.284 1.00 0.00 C ATOM 160 O LYS A 10 32.022 1.404 -8.159 1.00 0.00 O ATOM 161 CB LYS A 10 30.232 2.458 -5.634 1.00 0.00 C ATOM 162 CG LYS A 10 29.249 1.325 -5.328 1.00 0.00 C ATOM 163 CD LYS A 10 28.396 0.867 -6.515 1.00 0.00 C ATOM 164 CE LYS A 10 27.485 1.937 -7.107 1.00 0.00 C ATOM 165 NZ LYS A 10 26.545 1.315 -8.029 1.00 0.00 N ATOM 0 H LYS A 10 32.080 3.555 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 10 31.773 0.914 -5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 10 30.202 3.182 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 10 29.904 2.978 -6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 10 29.810 0.469 -4.952 1.00 0.00 H new ATOM 0 HG3 LYS A 10 28.585 1.648 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 10 29.059 0.501 -7.299 1.00 0.00 H new ATOM 0 HD3 LYS A 10 27.782 0.024 -6.198 1.00 0.00 H new ATOM 0 HE2 LYS A 10 26.945 2.451 -6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 10 28.079 2.689 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 25.923 2.043 -8.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 27.069 0.843 -8.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 25.971 0.614 -7.519 1.00 0.00 H new ATOM 179 N ALA A 11 32.642 3.491 -7.470 1.00 0.00 N ATOM 180 CA ALA A 11 33.035 3.976 -8.789 1.00 0.00 C ATOM 181 C ALA A 11 34.375 3.381 -9.236 1.00 0.00 C ATOM 182 O ALA A 11 34.665 3.320 -10.422 1.00 0.00 O ATOM 183 CB ALA A 11 33.128 5.504 -8.764 1.00 0.00 C ATOM 0 H ALA A 11 32.782 4.165 -6.717 1.00 0.00 H new ATOM 0 HA ALA A 11 32.277 3.660 -9.505 1.00 0.00 H new ATOM 0 HB1 ALA A 11 33.422 5.867 -9.749 1.00 0.00 H new ATOM 0 HB2 ALA A 11 32.158 5.923 -8.497 1.00 0.00 H new ATOM 0 HB3 ALA A 11 33.871 5.811 -8.028 1.00 0.00 H new ATOM 189 N LEU A 12 35.144 2.910 -8.225 1.00 0.00 N ATOM 190 CA LEU A 12 36.341 2.115 -8.479 1.00 0.00 C ATOM 191 C LEU A 12 36.001 0.849 -9.314 1.00 0.00 C ATOM 192 O LEU A 12 36.868 0.293 -9.974 1.00 0.00 O ATOM 193 CB LEU A 12 36.943 1.680 -7.134 1.00 0.00 C ATOM 194 CG LEU A 12 37.942 2.646 -6.449 1.00 0.00 C ATOM 195 CD1 LEU A 12 37.677 2.791 -4.940 1.00 0.00 C ATOM 196 CD2 LEU A 12 39.375 2.132 -6.608 1.00 0.00 C ATOM 0 H LEU A 12 34.948 3.072 -7.237 1.00 0.00 H new ATOM 0 HA LEU A 12 37.051 2.722 -9.041 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.121 1.500 -6.441 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.448 0.726 -7.285 1.00 0.00 H new ATOM 0 HG LEU A 12 37.809 3.613 -6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.404 3.478 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 12 36.671 3.181 -4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.768 1.817 -4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 12 40.065 2.822 -6.122 1.00 0.00 H new ATOM 0 HD22 LEU A 12 39.462 1.147 -6.148 1.00 0.00 H new ATOM 0 HD23 LEU A 12 39.620 2.061 -7.668 1.00 0.00 H new ATOM 208 N GLY A 13 34.709 0.447 -9.240 1.00 0.00 N ATOM 209 CA GLY A 13 34.189 -0.679 -10.018 1.00 0.00 C ATOM 210 C GLY A 13 33.393 -1.684 -9.160 1.00 0.00 C ATOM 211 O GLY A 13 32.852 -2.655 -9.675 1.00 0.00 O ATOM 0 H GLY A 13 34.013 0.895 -8.643 1.00 0.00 H new ATOM 0 HA2 GLY A 13 33.547 -0.299 -10.813 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.019 -1.197 -10.498 1.00 0.00 H new ATOM 215 N PHE A 14 33.361 -1.410 -7.838 1.00 0.00 N ATOM 216 CA PHE A 14 32.757 -2.305 -6.867 1.00 0.00 C ATOM 217 C PHE A 14 31.305 -1.929 -6.605 1.00 0.00 C ATOM 218 O PHE A 14 30.900 -0.788 -6.932 1.00 0.00 O ATOM 219 CB PHE A 14 33.560 -2.160 -5.566 1.00 0.00 C ATOM 220 CG PHE A 14 35.015 -2.469 -5.811 1.00 0.00 C ATOM 221 CD1 PHE A 14 35.467 -3.762 -6.088 1.00 0.00 C ATOM 222 CD2 PHE A 14 35.933 -1.433 -5.805 1.00 0.00 C ATOM 223 CE1 PHE A 14 36.808 -3.992 -6.382 1.00 0.00 C ATOM 224 CE2 PHE A 14 37.257 -1.660 -6.116 1.00 0.00 C ATOM 225 CZ PHE A 14 37.704 -2.937 -6.407 1.00 0.00 C ATOM 0 H PHE A 14 33.755 -0.562 -7.430 1.00 0.00 H new ATOM 0 HA PHE A 14 32.773 -3.328 -7.242 1.00 0.00 H new ATOM 0 HB2 PHE A 14 33.457 -1.147 -5.178 1.00 0.00 H new ATOM 0 HB3 PHE A 14 33.161 -2.834 -4.808 1.00 0.00 H new ATOM 0 HD1 PHE A 14 34.771 -4.588 -6.074 1.00 0.00 H new ATOM 0 HD2 PHE A 14 35.608 -0.434 -5.554 1.00 0.00 H new ATOM 0 HE1 PHE A 14 37.150 -4.995 -6.591 1.00 0.00 H new ATOM 0 HE2 PHE A 14 37.952 -0.833 -6.133 1.00 0.00 H new ATOM 0 HZ PHE A 14 38.742 -3.109 -6.651 1.00 0.00 H new ATOM 235 N PRO A 15 30.521 -2.844 -6.006 1.00 0.00 N ATOM 236 CA PRO A 15 29.170 -2.583 -5.508 1.00 0.00 C ATOM 237 C PRO A 15 29.174 -1.961 -4.099 1.00 0.00 C ATOM 238 O PRO A 15 30.060 -2.237 -3.300 1.00 0.00 O ATOM 239 CB PRO A 15 28.537 -3.969 -5.428 1.00 0.00 C ATOM 240 CG PRO A 15 29.710 -4.893 -5.110 1.00 0.00 C ATOM 241 CD PRO A 15 30.910 -4.252 -5.813 1.00 0.00 C ATOM 0 HA PRO A 15 28.644 -1.880 -6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 15 27.772 -4.014 -4.653 1.00 0.00 H new ATOM 0 HB3 PRO A 15 28.056 -4.243 -6.367 1.00 0.00 H new ATOM 0 HG2 PRO A 15 29.875 -4.969 -4.035 1.00 0.00 H new ATOM 0 HG3 PRO A 15 29.529 -5.903 -5.477 1.00 0.00 H new ATOM 0 HD2 PRO A 15 31.813 -4.334 -5.209 1.00 0.00 H new ATOM 0 HD3 PRO A 15 31.118 -4.740 -6.765 1.00 0.00 H new ATOM 249 N GLU A 16 28.140 -1.124 -3.840 1.00 0.00 N ATOM 250 CA GLU A 16 27.965 -0.433 -2.556 1.00 0.00 C ATOM 251 C GLU A 16 27.929 -1.402 -1.344 1.00 0.00 C ATOM 252 O GLU A 16 28.103 -0.998 -0.203 1.00 0.00 O ATOM 253 CB GLU A 16 26.704 0.451 -2.595 1.00 0.00 C ATOM 254 CG GLU A 16 26.335 1.060 -1.223 1.00 0.00 C ATOM 255 CD GLU A 16 25.427 2.312 -1.279 1.00 0.00 C ATOM 256 OE1 GLU A 16 25.290 2.918 -2.341 1.00 0.00 O ATOM 257 OE2 GLU A 16 24.871 2.677 -0.242 1.00 0.00 O ATOM 0 H GLU A 16 27.409 -0.915 -4.520 1.00 0.00 H new ATOM 0 HA GLU A 16 28.841 0.199 -2.412 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.857 1.257 -3.312 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.865 -0.143 -2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 16 25.836 0.296 -0.627 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.255 1.322 -0.701 1.00 0.00 H new ATOM 264 N SER A 17 27.690 -2.687 -1.661 1.00 0.00 N ATOM 265 CA SER A 17 27.536 -3.711 -0.639 1.00 0.00 C ATOM 266 C SER A 17 28.872 -4.046 0.053 1.00 0.00 C ATOM 267 O SER A 17 28.934 -4.148 1.269 1.00 0.00 O ATOM 268 CB SER A 17 26.920 -4.963 -1.295 1.00 0.00 C ATOM 269 OG SER A 17 25.708 -5.360 -0.684 1.00 0.00 O ATOM 0 H SER A 17 27.601 -3.030 -2.617 1.00 0.00 H new ATOM 0 HA SER A 17 26.876 -3.336 0.143 1.00 0.00 H new ATOM 0 HB2 SER A 17 26.741 -4.764 -2.352 1.00 0.00 H new ATOM 0 HB3 SER A 17 27.635 -5.784 -1.242 1.00 0.00 H new ATOM 0 HG SER A 17 25.358 -6.155 -1.137 1.00 0.00 H new ATOM 275 N LEU A 18 29.925 -4.206 -0.787 1.00 0.00 N ATOM 276 CA LEU A 18 31.254 -4.483 -0.244 1.00 0.00 C ATOM 277 C LEU A 18 31.949 -3.189 0.206 1.00 0.00 C ATOM 278 O LEU A 18 32.879 -3.217 0.996 1.00 0.00 O ATOM 279 CB LEU A 18 32.094 -5.311 -1.233 1.00 0.00 C ATOM 280 CG LEU A 18 32.541 -4.637 -2.536 1.00 0.00 C ATOM 281 CD1 LEU A 18 33.561 -3.539 -2.292 1.00 0.00 C ATOM 282 CD2 LEU A 18 33.153 -5.670 -3.494 1.00 0.00 C ATOM 0 H LEU A 18 29.874 -4.149 -1.804 1.00 0.00 H new ATOM 0 HA LEU A 18 31.143 -5.096 0.651 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.987 -5.651 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.521 -6.200 -1.496 1.00 0.00 H new ATOM 0 HG LEU A 18 31.650 -4.192 -2.979 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.848 -3.091 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.126 -2.775 -1.647 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.442 -3.962 -1.810 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.465 -5.174 -4.413 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.018 -6.136 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.411 -6.434 -3.727 1.00 0.00 H new ATOM 294 N VAL A 19 31.428 -2.073 -0.350 1.00 0.00 N ATOM 295 CA VAL A 19 31.960 -0.741 -0.107 1.00 0.00 C ATOM 296 C VAL A 19 31.693 -0.326 1.345 1.00 0.00 C ATOM 297 O VAL A 19 32.576 0.155 2.034 1.00 0.00 O ATOM 298 CB VAL A 19 31.266 0.236 -1.064 1.00 0.00 C ATOM 299 CG1 VAL A 19 31.462 1.674 -0.645 1.00 0.00 C ATOM 300 CG2 VAL A 19 31.711 0.100 -2.529 1.00 0.00 C ATOM 0 H VAL A 19 30.625 -2.085 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 19 33.037 -0.732 -0.276 1.00 0.00 H new ATOM 0 HB VAL A 19 30.213 -0.038 -1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 19 30.954 2.331 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 19 31.047 1.822 0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 19 32.527 1.908 -0.634 1.00 0.00 H new ATOM 0 HG21 VAL A 19 31.175 0.825 -3.141 1.00 0.00 H new ATOM 0 HG22 VAL A 19 32.783 0.285 -2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 19 31.492 -0.907 -2.884 1.00 0.00 H new ATOM 310 N ILE A 20 30.414 -0.533 1.733 1.00 0.00 N ATOM 311 CA ILE A 20 29.908 -0.184 3.050 1.00 0.00 C ATOM 312 C ILE A 20 30.786 -0.770 4.156 1.00 0.00 C ATOM 313 O ILE A 20 31.269 -0.067 5.031 1.00 0.00 O ATOM 314 CB ILE A 20 28.421 -0.617 3.160 1.00 0.00 C ATOM 315 CG1 ILE A 20 27.560 0.535 3.665 1.00 0.00 C ATOM 316 CG2 ILE A 20 28.114 -1.899 3.957 1.00 0.00 C ATOM 317 CD1 ILE A 20 27.885 0.957 5.099 1.00 0.00 C ATOM 0 H ILE A 20 29.710 -0.951 1.125 1.00 0.00 H new ATOM 0 HA ILE A 20 29.950 0.897 3.184 1.00 0.00 H new ATOM 0 HB ILE A 20 28.166 -0.884 2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 20 27.690 1.392 3.004 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.511 0.246 3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 20 27.039 -2.082 3.952 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.628 -2.744 3.499 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.457 -1.779 4.985 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.234 1.781 5.392 1.00 0.00 H new ATOM 0 HD12 ILE A 20 27.727 0.113 5.771 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.925 1.278 5.157 1.00 0.00 H new ATOM 329 N GLN A 21 30.956 -2.100 4.027 1.00 0.00 N ATOM 330 CA GLN A 21 31.679 -2.849 5.036 1.00 0.00 C ATOM 331 C GLN A 21 33.194 -2.665 4.858 1.00 0.00 C ATOM 332 O GLN A 21 33.951 -2.882 5.790 1.00 0.00 O ATOM 333 CB GLN A 21 31.285 -4.332 4.954 1.00 0.00 C ATOM 334 CG GLN A 21 31.666 -5.131 6.213 1.00 0.00 C ATOM 335 CD GLN A 21 30.704 -4.875 7.385 1.00 0.00 C ATOM 336 OE1 GLN A 21 29.917 -3.940 7.400 1.00 0.00 O ATOM 337 NE2 GLN A 21 30.816 -5.797 8.365 1.00 0.00 N ATOM 0 H GLN A 21 30.606 -2.655 3.247 1.00 0.00 H new ATOM 0 HA GLN A 21 31.415 -2.473 6.025 1.00 0.00 H new ATOM 0 HB2 GLN A 21 30.209 -4.407 4.796 1.00 0.00 H new ATOM 0 HB3 GLN A 21 31.767 -4.782 4.086 1.00 0.00 H new ATOM 0 HG2 GLN A 21 31.671 -6.195 5.977 1.00 0.00 H new ATOM 0 HG3 GLN A 21 32.680 -4.867 6.514 1.00 0.00 H new ATOM 0 HE21 GLN A 21 31.498 -6.550 8.281 1.00 0.00 H new ATOM 0 HE22 GLN A 21 30.218 -5.740 9.190 1.00 0.00 H new ATOM 346 N ALA A 22 33.597 -2.245 3.639 1.00 0.00 N ATOM 347 CA ALA A 22 35.014 -1.998 3.392 1.00 0.00 C ATOM 348 C ALA A 22 35.472 -0.655 3.957 1.00 0.00 C ATOM 349 O ALA A 22 36.647 -0.487 4.239 1.00 0.00 O ATOM 350 CB ALA A 22 35.347 -2.007 1.902 1.00 0.00 C ATOM 0 H ALA A 22 32.980 -2.078 2.845 1.00 0.00 H new ATOM 0 HA ALA A 22 35.537 -2.811 3.896 1.00 0.00 H new ATOM 0 HB1 ALA A 22 36.412 -1.819 1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.093 -2.979 1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.774 -1.230 1.396 1.00 0.00 H new ATOM 356 N TYR A 23 34.507 0.277 4.096 1.00 0.00 N ATOM 357 CA TYR A 23 34.827 1.587 4.651 1.00 0.00 C ATOM 358 C TYR A 23 34.803 1.482 6.177 1.00 0.00 C ATOM 359 O TYR A 23 35.738 1.865 6.862 1.00 0.00 O ATOM 360 CB TYR A 23 33.815 2.632 4.118 1.00 0.00 C ATOM 361 CG TYR A 23 34.451 3.958 3.799 1.00 0.00 C ATOM 362 CD1 TYR A 23 35.490 4.005 2.888 1.00 0.00 C ATOM 363 CD2 TYR A 23 34.024 5.147 4.377 1.00 0.00 C ATOM 364 CE1 TYR A 23 36.114 5.198 2.571 1.00 0.00 C ATOM 365 CE2 TYR A 23 34.651 6.351 4.083 1.00 0.00 C ATOM 366 CZ TYR A 23 35.709 6.376 3.178 1.00 0.00 C ATOM 367 OH TYR A 23 36.374 7.545 2.853 1.00 0.00 O ATOM 0 H TYR A 23 33.529 0.144 3.837 1.00 0.00 H new ATOM 0 HA TYR A 23 35.821 1.914 4.346 1.00 0.00 H new ATOM 0 HB2 TYR A 23 33.335 2.240 3.221 1.00 0.00 H new ATOM 0 HB3 TYR A 23 33.030 2.781 4.860 1.00 0.00 H new ATOM 0 HD1 TYR A 23 35.821 3.092 2.415 1.00 0.00 H new ATOM 0 HD2 TYR A 23 33.192 5.135 5.065 1.00 0.00 H new ATOM 0 HE1 TYR A 23 36.918 5.211 1.850 1.00 0.00 H new ATOM 0 HE2 TYR A 23 34.319 7.264 4.554 1.00 0.00 H new ATOM 0 HH TYR A 23 35.984 8.293 3.352 1.00 0.00 H new ATOM 377 N PHE A 24 33.671 0.901 6.626 1.00 0.00 N ATOM 378 CA PHE A 24 33.323 0.740 8.030 1.00 0.00 C ATOM 379 C PHE A 24 34.277 -0.232 8.759 1.00 0.00 C ATOM 380 O PHE A 24 34.585 -0.035 9.927 1.00 0.00 O ATOM 381 CB PHE A 24 31.852 0.288 8.146 1.00 0.00 C ATOM 382 CG PHE A 24 30.800 1.363 7.932 1.00 0.00 C ATOM 383 CD1 PHE A 24 30.997 2.466 7.097 1.00 0.00 C ATOM 384 CD2 PHE A 24 29.576 1.256 8.591 1.00 0.00 C ATOM 385 CE1 PHE A 24 30.012 3.428 6.930 1.00 0.00 C ATOM 386 CE2 PHE A 24 28.588 2.221 8.433 1.00 0.00 C ATOM 387 CZ PHE A 24 28.805 3.310 7.602 1.00 0.00 C ATOM 0 H PHE A 24 32.963 0.525 5.995 1.00 0.00 H new ATOM 0 HA PHE A 24 33.438 1.704 8.526 1.00 0.00 H new ATOM 0 HB2 PHE A 24 31.680 -0.508 7.422 1.00 0.00 H new ATOM 0 HB3 PHE A 24 31.704 -0.144 9.136 1.00 0.00 H new ATOM 0 HD1 PHE A 24 31.935 2.571 6.571 1.00 0.00 H new ATOM 0 HD2 PHE A 24 29.392 0.409 9.235 1.00 0.00 H new ATOM 0 HE1 PHE A 24 30.185 4.270 6.276 1.00 0.00 H new ATOM 0 HE2 PHE A 24 27.650 2.123 8.958 1.00 0.00 H new ATOM 0 HZ PHE A 24 28.039 4.061 7.479 1.00 0.00 H new ATOM 397 N ALA A 25 34.742 -1.260 8.011 1.00 0.00 N ATOM 398 CA ALA A 25 35.738 -2.187 8.551 1.00 0.00 C ATOM 399 C ALA A 25 37.119 -1.522 8.646 1.00 0.00 C ATOM 400 O ALA A 25 37.917 -1.868 9.504 1.00 0.00 O ATOM 401 CB ALA A 25 35.854 -3.450 7.690 1.00 0.00 C ATOM 0 H ALA A 25 34.446 -1.458 7.055 1.00 0.00 H new ATOM 0 HA ALA A 25 35.400 -2.465 9.549 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.602 -4.116 8.120 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.891 -3.959 7.659 1.00 0.00 H new ATOM 0 HB3 ALA A 25 36.152 -3.175 6.678 1.00 0.00 H new ATOM 407 N CYS A 26 37.342 -0.552 7.732 1.00 0.00 N ATOM 408 CA CYS A 26 38.593 0.205 7.739 1.00 0.00 C ATOM 409 C CYS A 26 38.509 1.489 8.587 1.00 0.00 C ATOM 410 O CYS A 26 39.452 2.265 8.586 1.00 0.00 O ATOM 411 CB CYS A 26 38.980 0.558 6.294 1.00 0.00 C ATOM 412 SG CYS A 26 40.333 -0.475 5.700 1.00 0.00 S ATOM 0 H CYS A 26 36.683 -0.286 7.000 1.00 0.00 H new ATOM 0 HA CYS A 26 39.355 -0.426 8.196 1.00 0.00 H new ATOM 0 HB2 CYS A 26 38.114 0.434 5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 26 39.271 1.607 6.240 1.00 0.00 H new ATOM 0 HG CYS A 26 40.495 -0.287 4.424 1.00 0.00 H new ATOM 418 N GLU A 27 37.359 1.685 9.282 1.00 0.00 N ATOM 419 CA GLU A 27 37.098 2.923 10.026 1.00 0.00 C ATOM 420 C GLU A 27 37.044 4.119 9.060 1.00 0.00 C ATOM 421 O GLU A 27 37.944 4.945 9.018 1.00 0.00 O ATOM 422 CB GLU A 27 38.120 3.148 11.162 1.00 0.00 C ATOM 423 CG GLU A 27 38.014 4.524 11.870 1.00 0.00 C ATOM 424 CD GLU A 27 37.527 4.424 13.318 1.00 0.00 C ATOM 425 OE1 GLU A 27 36.363 4.077 13.514 1.00 0.00 O ATOM 426 OE2 GLU A 27 38.303 4.708 14.230 1.00 0.00 O ATOM 0 H GLU A 27 36.607 0.998 9.336 1.00 0.00 H new ATOM 0 HA GLU A 27 36.126 2.827 10.509 1.00 0.00 H new ATOM 0 HB2 GLU A 27 37.994 2.362 11.906 1.00 0.00 H new ATOM 0 HB3 GLU A 27 39.125 3.042 10.754 1.00 0.00 H new ATOM 0 HG2 GLU A 27 38.990 5.009 11.855 1.00 0.00 H new ATOM 0 HG3 GLU A 27 37.332 5.162 11.308 1.00 0.00 H new ATOM 433 N LYS A 28 35.923 4.136 8.312 1.00 0.00 N ATOM 434 CA LYS A 28 35.540 5.176 7.362 1.00 0.00 C ATOM 435 C LYS A 28 36.736 5.882 6.656 1.00 0.00 C ATOM 436 O LYS A 28 36.738 7.096 6.466 1.00 0.00 O ATOM 437 CB LYS A 28 34.638 6.192 8.078 1.00 0.00 C ATOM 438 CG LYS A 28 33.222 5.693 8.373 1.00 0.00 C ATOM 439 CD LYS A 28 33.104 4.587 9.411 1.00 0.00 C ATOM 440 CE LYS A 28 31.682 4.477 9.993 1.00 0.00 C ATOM 441 NZ LYS A 28 31.706 4.312 11.439 1.00 0.00 N ATOM 0 H LYS A 28 35.234 3.386 8.363 1.00 0.00 H new ATOM 0 HA LYS A 28 35.000 4.685 6.552 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.111 6.478 9.017 1.00 0.00 H new ATOM 0 HB3 LYS A 28 34.571 7.092 7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.622 6.540 8.705 1.00 0.00 H new ATOM 0 HG3 LYS A 28 32.783 5.337 7.441 1.00 0.00 H new ATOM 0 HD2 LYS A 28 33.383 3.636 8.958 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.811 4.774 10.219 1.00 0.00 H new ATOM 0 HE2 LYS A 28 31.114 5.371 9.738 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.167 3.631 9.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 30.732 4.241 11.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.227 3.445 11.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 32.176 5.131 11.874 1.00 0.00 H new ATOM 455 N ASN A 29 37.753 5.063 6.319 1.00 0.00 N ATOM 456 CA ASN A 29 39.037 5.600 5.867 1.00 0.00 C ATOM 457 C ASN A 29 39.068 5.546 4.352 1.00 0.00 C ATOM 458 O ASN A 29 38.557 4.608 3.762 1.00 0.00 O ATOM 459 CB ASN A 29 40.182 4.721 6.415 1.00 0.00 C ATOM 460 CG ASN A 29 41.015 5.450 7.478 1.00 0.00 C ATOM 461 OD1 ASN A 29 41.298 6.636 7.376 1.00 0.00 O ATOM 462 ND2 ASN A 29 41.394 4.659 8.499 1.00 0.00 N ATOM 0 H ASN A 29 37.705 4.045 6.353 1.00 0.00 H new ATOM 0 HA ASN A 29 39.159 6.624 6.220 1.00 0.00 H new ATOM 0 HB2 ASN A 29 39.765 3.810 6.845 1.00 0.00 H new ATOM 0 HB3 ASN A 29 40.830 4.418 5.593 1.00 0.00 H new ATOM 0 HD21 ASN A 29 41.957 5.041 9.259 1.00 0.00 H new ATOM 0 HD22 ASN A 29 41.118 3.677 8.513 1.00 0.00 H new ATOM 469 N GLU A 30 39.697 6.573 3.754 1.00 0.00 N ATOM 470 CA GLU A 30 39.766 6.642 2.300 1.00 0.00 C ATOM 471 C GLU A 30 40.814 5.666 1.748 1.00 0.00 C ATOM 472 O GLU A 30 40.495 4.745 1.014 1.00 0.00 O ATOM 473 CB GLU A 30 40.047 8.086 1.851 1.00 0.00 C ATOM 474 CG GLU A 30 38.791 8.761 1.290 1.00 0.00 C ATOM 475 CD GLU A 30 39.082 10.066 0.540 1.00 0.00 C ATOM 476 OE1 GLU A 30 40.114 10.689 0.788 1.00 0.00 O ATOM 477 OE2 GLU A 30 38.259 10.447 -0.290 1.00 0.00 O ATOM 0 H GLU A 30 40.151 7.343 4.246 1.00 0.00 H new ATOM 0 HA GLU A 30 38.801 6.341 1.892 1.00 0.00 H new ATOM 0 HB2 GLU A 30 40.423 8.663 2.696 1.00 0.00 H new ATOM 0 HB3 GLU A 30 40.829 8.085 1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 30 38.286 8.069 0.616 1.00 0.00 H new ATOM 0 HG3 GLU A 30 38.102 8.968 2.109 1.00 0.00 H new ATOM 484 N ASN A 31 42.074 5.948 2.138 1.00 0.00 N ATOM 485 CA ASN A 31 43.221 5.195 1.636 1.00 0.00 C ATOM 486 C ASN A 31 43.145 3.718 2.052 1.00 0.00 C ATOM 487 O ASN A 31 43.376 2.822 1.254 1.00 0.00 O ATOM 488 CB ASN A 31 44.517 5.826 2.190 1.00 0.00 C ATOM 489 CG ASN A 31 45.291 6.607 1.119 1.00 0.00 C ATOM 490 OD1 ASN A 31 45.216 6.333 -0.069 1.00 0.00 O ATOM 491 ND2 ASN A 31 46.056 7.592 1.629 1.00 0.00 N ATOM 0 H ASN A 31 42.313 6.690 2.796 1.00 0.00 H new ATOM 0 HA ASN A 31 43.216 5.237 0.547 1.00 0.00 H new ATOM 0 HB2 ASN A 31 44.269 6.494 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 31 45.155 5.041 2.596 1.00 0.00 H new ATOM 0 HD21 ASN A 31 46.625 8.169 1.009 1.00 0.00 H new ATOM 0 HD22 ASN A 31 46.066 7.761 2.635 1.00 0.00 H new ATOM 498 N LEU A 32 42.806 3.543 3.348 1.00 0.00 N ATOM 499 CA LEU A 32 42.715 2.211 3.933 1.00 0.00 C ATOM 500 C LEU A 32 41.586 1.387 3.296 1.00 0.00 C ATOM 501 O LEU A 32 41.694 0.179 3.157 1.00 0.00 O ATOM 502 CB LEU A 32 42.479 2.336 5.448 1.00 0.00 C ATOM 503 CG LEU A 32 43.169 1.225 6.249 1.00 0.00 C ATOM 504 CD1 LEU A 32 44.685 1.451 6.297 1.00 0.00 C ATOM 505 CD2 LEU A 32 42.587 1.122 7.663 1.00 0.00 C ATOM 0 H LEU A 32 42.595 4.305 3.993 1.00 0.00 H new ATOM 0 HA LEU A 32 43.653 1.690 3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 32 42.844 3.305 5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 32 41.408 2.311 5.648 1.00 0.00 H new ATOM 0 HG LEU A 32 42.982 0.279 5.741 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.154 0.651 6.870 1.00 0.00 H new ATOM 0 HD12 LEU A 32 45.085 1.453 5.283 1.00 0.00 H new ATOM 0 HD13 LEU A 32 44.895 2.409 6.772 1.00 0.00 H new ATOM 0 HD21 LEU A 32 43.095 0.326 8.208 1.00 0.00 H new ATOM 0 HD22 LEU A 32 42.730 2.068 8.185 1.00 0.00 H new ATOM 0 HD23 LEU A 32 41.522 0.898 7.603 1.00 0.00 H new ATOM 517 N ALA A 33 40.516 2.123 2.912 1.00 0.00 N ATOM 518 CA ALA A 33 39.404 1.482 2.223 1.00 0.00 C ATOM 519 C ALA A 33 39.777 1.073 0.801 1.00 0.00 C ATOM 520 O ALA A 33 39.362 0.020 0.353 1.00 0.00 O ATOM 521 CB ALA A 33 38.204 2.399 2.162 1.00 0.00 C ATOM 0 H ALA A 33 40.412 3.126 3.067 1.00 0.00 H new ATOM 0 HA ALA A 33 39.158 0.588 2.796 1.00 0.00 H new ATOM 0 HB1 ALA A 33 37.388 1.896 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 33 37.888 2.653 3.174 1.00 0.00 H new ATOM 0 HB3 ALA A 33 38.469 3.310 1.625 1.00 0.00 H new ATOM 527 N ALA A 34 40.605 1.915 0.143 1.00 0.00 N ATOM 528 CA ALA A 34 41.155 1.562 -1.170 1.00 0.00 C ATOM 529 C ALA A 34 42.302 0.530 -1.049 1.00 0.00 C ATOM 530 O ALA A 34 43.038 0.285 -1.995 1.00 0.00 O ATOM 531 CB ALA A 34 41.662 2.829 -1.866 1.00 0.00 C ATOM 0 H ALA A 34 40.898 2.825 0.497 1.00 0.00 H new ATOM 0 HA ALA A 34 40.361 1.105 -1.761 1.00 0.00 H new ATOM 0 HB1 ALA A 34 42.071 2.569 -2.842 1.00 0.00 H new ATOM 0 HB2 ALA A 34 40.836 3.529 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 34 42.440 3.292 -1.258 1.00 0.00 H new ATOM 537 N ASN A 35 42.390 -0.055 0.165 1.00 0.00 N ATOM 538 CA ASN A 35 43.275 -1.164 0.464 1.00 0.00 C ATOM 539 C ASN A 35 42.439 -2.390 0.879 1.00 0.00 C ATOM 540 O ASN A 35 42.834 -3.521 0.648 1.00 0.00 O ATOM 541 CB ASN A 35 44.233 -0.742 1.595 1.00 0.00 C ATOM 542 CG ASN A 35 45.672 -0.914 1.102 1.00 0.00 C ATOM 543 OD1 ASN A 35 46.237 -0.040 0.461 1.00 0.00 O ATOM 544 ND2 ASN A 35 46.138 -2.158 1.291 1.00 0.00 N ATOM 0 H ASN A 35 41.834 0.246 0.965 1.00 0.00 H new ATOM 0 HA ASN A 35 43.861 -1.432 -0.415 1.00 0.00 H new ATOM 0 HB2 ASN A 35 44.051 0.295 1.878 1.00 0.00 H new ATOM 0 HB3 ASN A 35 44.062 -1.350 2.483 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.031 -2.435 0.884 1.00 0.00 H new ATOM 0 HD22 ASN A 35 45.599 -2.826 1.842 1.00 0.00 H new ATOM 551 N PHE A 36 41.268 -2.115 1.488 1.00 0.00 N ATOM 552 CA PHE A 36 40.364 -3.210 1.855 1.00 0.00 C ATOM 553 C PHE A 36 39.516 -3.656 0.643 1.00 0.00 C ATOM 554 O PHE A 36 39.010 -4.767 0.582 1.00 0.00 O ATOM 555 CB PHE A 36 39.462 -2.755 3.012 1.00 0.00 C ATOM 556 CG PHE A 36 38.871 -3.927 3.754 1.00 0.00 C ATOM 557 CD1 PHE A 36 37.713 -4.547 3.301 1.00 0.00 C ATOM 558 CD2 PHE A 36 39.487 -4.408 4.904 1.00 0.00 C ATOM 559 CE1 PHE A 36 37.181 -5.635 3.978 1.00 0.00 C ATOM 560 CE2 PHE A 36 38.956 -5.491 5.588 1.00 0.00 C ATOM 561 CZ PHE A 36 37.802 -6.106 5.126 1.00 0.00 C ATOM 0 H PHE A 36 40.939 -1.179 1.727 1.00 0.00 H new ATOM 0 HA PHE A 36 40.955 -4.068 2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 36 40.039 -2.141 3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 36 38.659 -2.129 2.623 1.00 0.00 H new ATOM 0 HD1 PHE A 36 37.222 -4.178 2.413 1.00 0.00 H new ATOM 0 HD2 PHE A 36 40.387 -3.934 5.268 1.00 0.00 H new ATOM 0 HE1 PHE A 36 36.285 -6.114 3.612 1.00 0.00 H new ATOM 0 HE2 PHE A 36 39.441 -5.856 6.481 1.00 0.00 H new ATOM 0 HZ PHE A 36 37.388 -6.949 5.658 1.00 0.00 H new ATOM 571 N LEU A 37 39.399 -2.711 -0.304 1.00 0.00 N ATOM 572 CA LEU A 37 38.611 -2.901 -1.506 1.00 0.00 C ATOM 573 C LEU A 37 39.456 -3.545 -2.604 1.00 0.00 C ATOM 574 O LEU A 37 38.979 -4.381 -3.359 1.00 0.00 O ATOM 575 CB LEU A 37 38.093 -1.521 -1.934 1.00 0.00 C ATOM 576 CG LEU A 37 36.781 -1.189 -1.207 1.00 0.00 C ATOM 577 CD1 LEU A 37 36.713 0.196 -0.591 1.00 0.00 C ATOM 578 CD2 LEU A 37 35.632 -1.374 -2.175 1.00 0.00 C ATOM 0 H LEU A 37 39.852 -1.799 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 37 37.773 -3.573 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 37 38.841 -0.760 -1.712 1.00 0.00 H new ATOM 0 HB3 LEU A 37 37.932 -1.505 -3.012 1.00 0.00 H new ATOM 0 HG LEU A 37 36.721 -1.875 -0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 37 35.748 0.330 -0.103 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.510 0.307 0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 37 36.832 0.948 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 37 34.693 -1.142 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 37 35.763 -0.707 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 37 35.612 -2.407 -2.523 1.00 0.00 H new ATOM 590 N LEU A 38 40.721 -3.075 -2.655 1.00 0.00 N ATOM 591 CA LEU A 38 41.598 -3.432 -3.766 1.00 0.00 C ATOM 592 C LEU A 38 42.645 -4.462 -3.339 1.00 0.00 C ATOM 593 O LEU A 38 43.343 -5.015 -4.173 1.00 0.00 O ATOM 594 CB LEU A 38 42.289 -2.187 -4.345 1.00 0.00 C ATOM 595 CG LEU A 38 41.420 -0.921 -4.374 1.00 0.00 C ATOM 596 CD1 LEU A 38 42.106 0.196 -5.157 1.00 0.00 C ATOM 597 CD2 LEU A 38 40.040 -1.148 -4.957 1.00 0.00 C ATOM 0 H LEU A 38 41.140 -2.464 -1.954 1.00 0.00 H new ATOM 0 HA LEU A 38 40.975 -3.877 -4.541 1.00 0.00 H new ATOM 0 HB2 LEU A 38 43.185 -1.982 -3.760 1.00 0.00 H new ATOM 0 HB3 LEU A 38 42.615 -2.410 -5.361 1.00 0.00 H new ATOM 0 HG LEU A 38 41.296 -0.633 -3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 38 41.469 1.081 -5.162 1.00 0.00 H new ATOM 0 HD12 LEU A 38 43.059 0.437 -4.687 1.00 0.00 H new ATOM 0 HD13 LEU A 38 42.280 -0.132 -6.182 1.00 0.00 H new ATOM 0 HD21 LEU A 38 39.482 -0.212 -4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 38 40.133 -1.503 -5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 38 39.511 -1.892 -4.362 1.00 0.00 H new