USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 305 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 145:sc= -1.93! (180deg=-3.18!) USER MOD Single : A 12 GLN : amide:sc= -0.883 X(o=-0.88,f=-0.78) USER MOD Single : A 14 MET CE :methyl -106:sc= -3.73! (180deg=-7.76!) USER MOD Single : A 17 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00239) USER MOD Single : A 21 MET CE :methyl -162:sc= -0.352 (180deg=-1.06) USER MOD Single : A 24 GLN : amide:sc= -10! C(o=-10!,f=-17!) USER MOD Single : A 34 SER OG : rot -49:sc= 0.495 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -13.269 0.328 -4.222 1.00 0.00 N ATOM 2 CA CYS A 1 -13.263 1.413 -3.206 1.00 0.00 C ATOM 3 C CYS A 1 -13.386 0.846 -1.790 1.00 0.00 C ATOM 4 O CYS A 1 -14.218 1.298 -1.002 1.00 0.00 O ATOM 5 CB CYS A 1 -14.425 2.370 -3.507 1.00 0.00 C ATOM 6 SG CYS A 1 -14.469 3.851 -2.441 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.184 0.742 -5.172 1.00 0.00 H new ATOM 0 H2 CYS A 1 -12.468 -0.312 -4.051 1.00 0.00 H new ATOM 0 H3 CYS A 1 -14.159 -0.206 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 1 -12.316 1.950 -3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -14.360 2.687 -4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -15.365 1.829 -3.397 1.00 0.00 H new ATOM 13 N TRP A 2 -12.546 -0.140 -1.468 1.00 0.00 N ATOM 14 CA TRP A 2 -12.565 -0.755 -0.141 1.00 0.00 C ATOM 15 C TRP A 2 -11.461 -1.811 0.020 1.00 0.00 C ATOM 16 O TRP A 2 -10.903 -1.974 1.104 1.00 0.00 O ATOM 17 CB TRP A 2 -13.935 -1.385 0.126 1.00 0.00 C ATOM 18 CG TRP A 2 -14.502 -1.036 1.468 1.00 0.00 C ATOM 19 CD1 TRP A 2 -13.813 -0.903 2.640 1.00 0.00 C ATOM 20 CD2 TRP A 2 -15.876 -0.776 1.779 1.00 0.00 C ATOM 21 NE1 TRP A 2 -14.673 -0.575 3.659 1.00 0.00 N ATOM 22 CE2 TRP A 2 -15.944 -0.491 3.157 1.00 0.00 C ATOM 23 CE3 TRP A 2 -17.055 -0.755 1.028 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -17.142 -0.192 3.797 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -18.246 -0.456 1.666 1.00 0.00 C ATOM 26 CH2 TRP A 2 -18.281 -0.178 3.039 1.00 0.00 C ATOM 0 H TRP A 2 -11.849 -0.527 -2.104 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.376 0.033 0.588 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.631 -1.063 -0.649 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.849 -2.469 0.047 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.747 -1.036 2.749 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.408 -0.419 4.632 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -17.037 -0.968 -0.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.172 0.022 4.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -19.163 -0.437 1.096 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.226 0.052 3.508 1.00 0.00 H new ATOM 37 N LEU A 3 -11.163 -2.532 -1.059 1.00 0.00 N ATOM 38 CA LEU A 3 -10.139 -3.583 -1.036 1.00 0.00 C ATOM 39 C LEU A 3 -8.717 -3.017 -1.010 1.00 0.00 C ATOM 40 O LEU A 3 -7.747 -3.776 -1.019 1.00 0.00 O ATOM 41 CB LEU A 3 -10.301 -4.498 -2.253 1.00 0.00 C ATOM 42 CG LEU A 3 -11.579 -5.339 -2.266 1.00 0.00 C ATOM 43 CD1 LEU A 3 -11.636 -6.201 -3.517 1.00 0.00 C ATOM 44 CD2 LEU A 3 -11.657 -6.202 -1.015 1.00 0.00 C ATOM 0 H LEU A 3 -11.616 -2.409 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.284 -4.149 -0.116 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.278 -3.886 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.443 -5.168 -2.301 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.437 -4.667 -2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.551 -6.793 -3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.624 -5.562 -4.400 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.774 -6.867 -3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.571 -6.795 -1.038 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.794 -6.867 -0.977 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.661 -5.563 -0.132 1.00 0.00 H new ATOM 56 N CYS A 4 -8.587 -1.693 -0.991 1.00 0.00 N ATOM 57 CA CYS A 4 -7.270 -1.067 -0.981 1.00 0.00 C ATOM 58 C CYS A 4 -6.400 -1.590 0.150 1.00 0.00 C ATOM 59 O CYS A 4 -5.311 -2.096 -0.100 1.00 0.00 O ATOM 60 CB CYS A 4 -7.385 0.443 -0.890 1.00 0.00 C ATOM 61 SG CYS A 4 -6.359 1.300 -2.118 1.00 0.00 S ATOM 0 H CYS A 4 -9.370 -1.039 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.789 -1.329 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.427 0.733 -1.027 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.094 0.766 0.110 1.00 0.00 H new ATOM 66 N ARG A 5 -6.876 -1.472 1.392 1.00 0.00 N ATOM 67 CA ARG A 5 -6.118 -1.957 2.548 1.00 0.00 C ATOM 68 C ARG A 5 -5.355 -3.222 2.162 1.00 0.00 C ATOM 69 O ARG A 5 -4.192 -3.415 2.516 1.00 0.00 O ATOM 70 CB ARG A 5 -7.061 -2.236 3.724 1.00 0.00 C ATOM 71 CG ARG A 5 -6.416 -2.990 4.881 1.00 0.00 C ATOM 72 CD ARG A 5 -7.367 -4.024 5.464 1.00 0.00 C ATOM 73 NE ARG A 5 -7.886 -4.923 4.437 1.00 0.00 N ATOM 74 CZ ARG A 5 -9.069 -5.533 4.509 1.00 0.00 C ATOM 75 NH1 ARG A 5 -9.852 -5.363 5.569 1.00 0.00 N ATOM 76 NH2 ARG A 5 -9.469 -6.321 3.520 1.00 0.00 N ATOM 0 H ARG A 5 -7.775 -1.049 1.622 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.406 -1.192 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.450 -1.288 4.096 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.914 -2.810 3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.507 -3.482 4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.121 -2.285 5.658 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.849 -4.605 6.227 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.197 -3.518 5.957 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.308 -5.095 3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.549 -4.762 6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.756 -5.833 5.616 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.871 -6.460 2.705 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.374 -6.788 3.574 1.00 0.00 H new ATOM 90 N ALA A 6 -6.002 -4.066 1.379 1.00 0.00 N ATOM 91 CA ALA A 6 -5.357 -5.268 0.906 1.00 0.00 C ATOM 92 C ALA A 6 -4.157 -4.879 0.053 1.00 0.00 C ATOM 93 O ALA A 6 -3.023 -5.236 0.353 1.00 0.00 O ATOM 94 CB ALA A 6 -6.334 -6.121 0.111 1.00 0.00 C ATOM 0 H ALA A 6 -6.963 -3.940 1.062 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.018 -5.861 1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.830 -7.023 -0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.175 -6.398 0.746 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.698 -5.554 -0.746 1.00 0.00 H new ATOM 100 N LEU A 7 -4.417 -4.097 -0.988 1.00 0.00 N ATOM 101 CA LEU A 7 -3.368 -3.625 -1.877 1.00 0.00 C ATOM 102 C LEU A 7 -2.278 -2.916 -1.089 1.00 0.00 C ATOM 103 O LEU A 7 -1.103 -2.908 -1.488 1.00 0.00 O ATOM 104 CB LEU A 7 -3.956 -2.683 -2.931 1.00 0.00 C ATOM 105 CG LEU A 7 -2.934 -2.037 -3.868 1.00 0.00 C ATOM 106 CD1 LEU A 7 -3.572 -1.712 -5.209 1.00 0.00 C ATOM 107 CD2 LEU A 7 -2.350 -0.784 -3.235 1.00 0.00 C ATOM 0 H LEU A 7 -5.353 -3.776 -1.236 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.926 -4.486 -2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.675 -3.239 -3.532 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.509 -1.893 -2.422 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.124 -2.746 -4.037 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.831 -1.253 -5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.942 -2.629 -5.667 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -4.401 -1.021 -5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.625 -0.337 -3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.149 -0.070 -3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.857 -1.045 -2.299 1.00 0.00 H new ATOM 119 N ILE A 8 -2.638 -2.342 0.055 1.00 0.00 N ATOM 120 CA ILE A 8 -1.634 -1.681 0.842 1.00 0.00 C ATOM 121 C ILE A 8 -0.636 -2.717 1.318 1.00 0.00 C ATOM 122 O ILE A 8 0.553 -2.441 1.465 1.00 0.00 O ATOM 123 CB ILE A 8 -2.193 -0.831 2.014 1.00 0.00 C ATOM 124 CG1 ILE A 8 -2.560 -1.696 3.225 1.00 0.00 C ATOM 125 CG2 ILE A 8 -3.387 0.000 1.544 1.00 0.00 C ATOM 126 CD1 ILE A 8 -1.811 -1.316 4.484 1.00 0.00 C ATOM 0 H ILE A 8 -3.584 -2.326 0.437 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.142 -0.949 0.201 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.405 -0.152 2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.631 -1.614 3.410 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.356 -2.741 2.991 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.769 0.591 2.376 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.073 0.666 0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.171 -0.664 1.180 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.119 -1.968 5.301 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.739 -1.425 4.317 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.034 -0.281 4.742 1.00 0.00 H new ATOM 138 N LYS A 9 -1.127 -3.938 1.489 1.00 0.00 N ATOM 139 CA LYS A 9 -0.266 -5.041 1.867 1.00 0.00 C ATOM 140 C LYS A 9 0.618 -5.393 0.683 1.00 0.00 C ATOM 141 O LYS A 9 1.727 -5.899 0.835 1.00 0.00 O ATOM 142 CB LYS A 9 -1.094 -6.247 2.307 1.00 0.00 C ATOM 143 CG LYS A 9 -0.894 -7.518 1.475 1.00 0.00 C ATOM 144 CD LYS A 9 -2.030 -7.731 0.484 1.00 0.00 C ATOM 145 CE LYS A 9 -1.786 -7.005 -0.835 1.00 0.00 C ATOM 146 NZ LYS A 9 -2.792 -7.389 -1.865 1.00 0.00 N ATOM 0 H LYS A 9 -2.110 -4.184 1.372 1.00 0.00 H new ATOM 0 HA LYS A 9 0.357 -4.749 2.712 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.854 -6.472 3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.149 -5.974 2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.051 -7.454 0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.825 -8.380 2.139 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.149 -8.798 0.293 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.964 -7.380 0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.825 -5.928 -0.671 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.785 -7.236 -1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.008 -6.566 -2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.410 -8.155 -2.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.662 -7.714 -1.397 1.00 0.00 H new ATOM 160 N ARG A 10 0.123 -5.097 -0.508 1.00 0.00 N ATOM 161 CA ARG A 10 0.884 -5.353 -1.713 1.00 0.00 C ATOM 162 C ARG A 10 2.114 -4.478 -1.675 1.00 0.00 C ATOM 163 O ARG A 10 3.143 -4.780 -2.287 1.00 0.00 O ATOM 164 CB ARG A 10 0.060 -5.060 -2.969 1.00 0.00 C ATOM 165 CG ARG A 10 -0.343 -6.301 -3.749 1.00 0.00 C ATOM 166 CD ARG A 10 0.809 -7.289 -3.890 1.00 0.00 C ATOM 167 NE ARG A 10 0.595 -8.496 -3.095 1.00 0.00 N ATOM 168 CZ ARG A 10 1.570 -9.325 -2.726 1.00 0.00 C ATOM 169 NH1 ARG A 10 2.826 -9.087 -3.081 1.00 0.00 N ATOM 170 NH2 ARG A 10 1.286 -10.395 -1.995 1.00 0.00 N ATOM 0 H ARG A 10 -0.796 -4.682 -0.663 1.00 0.00 H new ATOM 0 HA ARG A 10 1.161 -6.406 -1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.840 -4.516 -2.682 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.634 -4.403 -3.623 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.179 -6.789 -3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.693 -6.009 -4.739 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.926 -7.562 -4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.738 -6.810 -3.579 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.358 -8.717 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.051 -8.264 -3.641 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.567 -9.727 -2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.323 -10.581 -1.717 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.031 -11.031 -1.711 1.00 0.00 H new ATOM 184 N ILE A 11 2.022 -3.414 -0.886 1.00 0.00 N ATOM 185 CA ILE A 11 3.149 -2.536 -0.719 1.00 0.00 C ATOM 186 C ILE A 11 4.056 -3.159 0.308 1.00 0.00 C ATOM 187 O ILE A 11 5.280 -3.064 0.238 1.00 0.00 O ATOM 188 CB ILE A 11 2.741 -1.131 -0.268 1.00 0.00 C ATOM 189 CG1 ILE A 11 2.101 -0.366 -1.431 1.00 0.00 C ATOM 190 CG2 ILE A 11 3.951 -0.394 0.275 1.00 0.00 C ATOM 191 CD1 ILE A 11 2.929 -0.369 -2.700 1.00 0.00 C ATOM 0 H ILE A 11 1.187 -3.150 -0.363 1.00 0.00 H new ATOM 0 HA ILE A 11 3.649 -2.417 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 11 2.001 -1.208 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.125 -0.801 -1.645 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.930 0.666 -1.123 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.655 0.605 0.595 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.359 -0.941 1.125 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.709 -0.316 -0.504 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.408 0.193 -3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.896 0.094 -2.504 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.079 -1.396 -3.034 1.00 0.00 H new ATOM 203 N GLN A 12 3.426 -3.852 1.236 1.00 0.00 N ATOM 204 CA GLN A 12 4.131 -4.568 2.259 1.00 0.00 C ATOM 205 C GLN A 12 5.114 -5.473 1.602 1.00 0.00 C ATOM 206 O GLN A 12 6.273 -5.582 2.004 1.00 0.00 O ATOM 207 CB GLN A 12 3.139 -5.425 3.011 1.00 0.00 C ATOM 208 CG GLN A 12 3.053 -5.183 4.476 1.00 0.00 C ATOM 209 CD GLN A 12 4.061 -4.179 5.014 1.00 0.00 C ATOM 210 OE1 GLN A 12 3.716 -3.037 5.315 1.00 0.00 O ATOM 211 NE2 GLN A 12 5.314 -4.605 5.130 1.00 0.00 N ATOM 0 H GLN A 12 2.411 -3.929 1.295 1.00 0.00 H new ATOM 0 HA GLN A 12 4.632 -3.874 2.934 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.151 -5.269 2.578 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.396 -6.472 2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.049 -4.833 4.714 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.192 -6.131 4.996 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.554 -5.561 4.868 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.036 -3.976 5.481 1.00 0.00 H new ATOM 220 N ALA A 13 4.620 -6.137 0.581 1.00 0.00 N ATOM 221 CA ALA A 13 5.430 -7.047 -0.139 1.00 0.00 C ATOM 222 C ALA A 13 6.520 -6.292 -0.874 1.00 0.00 C ATOM 223 O ALA A 13 7.621 -6.805 -1.069 1.00 0.00 O ATOM 224 CB ALA A 13 4.600 -7.885 -1.091 1.00 0.00 C ATOM 0 H ALA A 13 3.661 -6.053 0.244 1.00 0.00 H new ATOM 0 HA ALA A 13 5.898 -7.734 0.566 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.250 -8.574 -1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.859 -8.451 -0.526 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.093 -7.233 -1.802 1.00 0.00 H new ATOM 230 N MET A 14 6.209 -5.051 -1.260 1.00 0.00 N ATOM 231 CA MET A 14 7.179 -4.206 -1.946 1.00 0.00 C ATOM 232 C MET A 14 8.512 -4.270 -1.203 1.00 0.00 C ATOM 233 O MET A 14 9.565 -4.213 -1.827 1.00 0.00 O ATOM 234 CB MET A 14 6.659 -2.762 -2.073 1.00 0.00 C ATOM 235 CG MET A 14 7.305 -1.755 -1.131 1.00 0.00 C ATOM 236 SD MET A 14 8.626 -0.816 -1.922 1.00 0.00 S ATOM 237 CE MET A 14 9.070 0.322 -0.611 1.00 0.00 C ATOM 0 H MET A 14 5.299 -4.616 -1.109 1.00 0.00 H new ATOM 0 HA MET A 14 7.330 -4.573 -2.961 1.00 0.00 H new ATOM 0 HB2 MET A 14 6.813 -2.426 -3.099 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.584 -2.763 -1.896 1.00 0.00 H new ATOM 0 HG2 MET A 14 6.544 -1.066 -0.764 1.00 0.00 H new ATOM 0 HG3 MET A 14 7.706 -2.279 -0.264 1.00 0.00 H new ATOM 0 HE1 MET A 14 8.694 1.317 -0.850 1.00 0.00 H new ATOM 0 HE2 MET A 14 8.631 -0.016 0.328 1.00 0.00 H new ATOM 0 HE3 MET A 14 10.155 0.358 -0.512 1.00 0.00 H new ATOM 247 N ILE A 15 8.422 -4.446 0.134 1.00 0.00 N ATOM 248 CA ILE A 15 9.584 -4.601 1.039 1.00 0.00 C ATOM 249 C ILE A 15 9.802 -3.439 2.011 1.00 0.00 C ATOM 250 O ILE A 15 9.352 -2.314 1.790 1.00 0.00 O ATOM 251 CB ILE A 15 10.923 -4.945 0.319 1.00 0.00 C ATOM 252 CG1 ILE A 15 11.585 -3.753 -0.423 1.00 0.00 C ATOM 253 CG2 ILE A 15 10.708 -6.112 -0.629 1.00 0.00 C ATOM 254 CD1 ILE A 15 10.873 -2.416 -0.326 1.00 0.00 C ATOM 0 H ILE A 15 7.527 -4.485 0.622 1.00 0.00 H new ATOM 0 HA ILE A 15 9.291 -5.469 1.630 1.00 0.00 H new ATOM 0 HB ILE A 15 11.628 -5.215 1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 15 12.597 -3.630 -0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 15 11.676 -4.015 -1.477 1.00 0.00 H new ATOM 0 HG21 ILE A 15 11.646 -6.350 -1.131 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.367 -6.981 -0.065 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.957 -5.844 -1.372 1.00 0.00 H new ATOM 0 HD11 ILE A 15 11.432 -1.665 -0.884 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.870 -2.507 -0.744 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.805 -2.115 0.719 1.00 0.00 H new ATOM 266 N PRO A 16 10.511 -3.735 3.121 1.00 0.00 N ATOM 267 CA PRO A 16 10.836 -2.777 4.170 1.00 0.00 C ATOM 268 C PRO A 16 12.197 -2.115 3.946 1.00 0.00 C ATOM 269 O PRO A 16 12.300 -0.887 3.930 1.00 0.00 O ATOM 270 CB PRO A 16 10.866 -3.660 5.414 1.00 0.00 C ATOM 271 CG PRO A 16 11.338 -4.996 4.928 1.00 0.00 C ATOM 272 CD PRO A 16 11.056 -5.059 3.440 1.00 0.00 C ATOM 0 HA PRO A 16 10.129 -1.949 4.222 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.539 -3.255 6.170 1.00 0.00 H new ATOM 0 HB3 PRO A 16 9.879 -3.732 5.871 1.00 0.00 H new ATOM 0 HG2 PRO A 16 12.403 -5.122 5.123 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.821 -5.800 5.452 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.963 -5.264 2.871 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.345 -5.850 3.202 1.00 0.00 H new ATOM 280 N LYS A 17 13.245 -2.930 3.755 1.00 0.00 N ATOM 281 CA LYS A 17 14.588 -2.405 3.511 1.00 0.00 C ATOM 282 C LYS A 17 14.530 -1.330 2.434 1.00 0.00 C ATOM 283 O LYS A 17 15.326 -0.390 2.423 1.00 0.00 O ATOM 284 CB LYS A 17 15.540 -3.532 3.087 1.00 0.00 C ATOM 285 CG LYS A 17 16.705 -3.748 4.043 1.00 0.00 C ATOM 286 CD LYS A 17 18.032 -3.334 3.421 1.00 0.00 C ATOM 287 CE LYS A 17 19.009 -2.832 4.473 1.00 0.00 C ATOM 288 NZ LYS A 17 19.414 -3.909 5.419 1.00 0.00 N ATOM 0 H LYS A 17 13.185 -3.948 3.765 1.00 0.00 H new ATOM 0 HA LYS A 17 14.968 -1.967 4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.974 -4.460 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.933 -3.308 2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 17 16.537 -3.176 4.955 1.00 0.00 H new ATOM 0 HG3 LYS A 17 16.750 -4.799 4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.468 -4.182 2.894 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.860 -2.553 2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.895 -2.429 3.982 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.553 -2.013 5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 20.106 -3.532 6.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.577 -4.253 5.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.842 -4.694 4.888 1.00 0.00 H new ATOM 302 N GLY A 18 13.558 -1.478 1.542 1.00 0.00 N ATOM 303 CA GLY A 18 13.362 -0.524 0.476 1.00 0.00 C ATOM 304 C GLY A 18 12.382 0.562 0.879 1.00 0.00 C ATOM 305 O GLY A 18 11.364 0.273 1.509 1.00 0.00 O ATOM 0 H GLY A 18 12.896 -2.254 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 18 14.318 -0.073 0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.993 -1.038 -0.411 1.00 0.00 H new ATOM 309 N GLY A 19 12.682 1.813 0.538 1.00 0.00 N ATOM 310 CA GLY A 19 11.790 2.897 0.908 1.00 0.00 C ATOM 311 C GLY A 19 11.961 4.150 0.069 1.00 0.00 C ATOM 312 O GLY A 19 12.966 4.322 -0.622 1.00 0.00 O ATOM 0 H GLY A 19 13.515 2.092 0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.760 2.552 0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.955 3.148 1.956 1.00 0.00 H new ATOM 316 N ARG A 20 10.958 5.023 0.138 1.00 0.00 N ATOM 317 CA ARG A 20 10.943 6.284 -0.602 1.00 0.00 C ATOM 318 C ARG A 20 9.540 6.885 -0.544 1.00 0.00 C ATOM 319 O ARG A 20 9.367 8.100 -0.455 1.00 0.00 O ATOM 320 CB ARG A 20 11.358 6.064 -2.063 1.00 0.00 C ATOM 321 CG ARG A 20 12.576 6.875 -2.483 1.00 0.00 C ATOM 322 CD ARG A 20 13.762 5.981 -2.821 1.00 0.00 C ATOM 323 NE ARG A 20 14.411 6.382 -4.067 1.00 0.00 N ATOM 324 CZ ARG A 20 15.659 6.049 -4.395 1.00 0.00 C ATOM 325 NH1 ARG A 20 16.392 5.307 -3.574 1.00 0.00 N ATOM 326 NH2 ARG A 20 16.174 6.455 -5.546 1.00 0.00 N ATOM 0 H ARG A 20 10.128 4.875 0.712 1.00 0.00 H new ATOM 0 HA ARG A 20 11.657 6.969 -0.145 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.567 5.005 -2.216 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.521 6.321 -2.712 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.324 7.487 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 20 12.853 7.558 -1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 20 14.486 6.016 -2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.425 4.948 -2.904 1.00 0.00 H new ATOM 0 HE ARG A 20 13.877 6.950 -4.725 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.001 4.989 -2.687 1.00 0.00 H new ATOM 0 HH12 ARG A 20 17.347 5.055 -3.830 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.615 7.023 -6.183 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.129 6.199 -5.796 1.00 0.00 H new ATOM 340 N MET A 21 8.549 5.999 -0.593 1.00 0.00 N ATOM 341 CA MET A 21 7.133 6.364 -0.547 1.00 0.00 C ATOM 342 C MET A 21 6.317 5.248 -1.161 1.00 0.00 C ATOM 343 O MET A 21 6.859 4.386 -1.851 1.00 0.00 O ATOM 344 CB MET A 21 6.842 7.656 -1.324 1.00 0.00 C ATOM 345 CG MET A 21 5.622 7.548 -2.246 1.00 0.00 C ATOM 346 SD MET A 21 5.333 9.045 -3.208 1.00 0.00 S ATOM 347 CE MET A 21 5.660 10.309 -1.982 1.00 0.00 C ATOM 0 H MET A 21 8.707 4.994 -0.667 1.00 0.00 H new ATOM 0 HA MET A 21 6.868 6.526 0.498 1.00 0.00 H new ATOM 0 HB2 MET A 21 6.683 8.469 -0.616 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.717 7.918 -1.919 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.760 6.707 -2.925 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.738 7.332 -1.646 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.226 11.254 -2.309 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.217 10.016 -1.030 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.737 10.427 -1.859 1.00 0.00 H new ATOM 357 N LEU A 22 5.009 5.281 -0.952 1.00 0.00 N ATOM 358 CA LEU A 22 4.165 4.292 -1.537 1.00 0.00 C ATOM 359 C LEU A 22 2.789 4.833 -1.864 1.00 0.00 C ATOM 360 O LEU A 22 2.409 5.929 -1.451 1.00 0.00 O ATOM 361 CB LEU A 22 4.026 3.094 -0.640 1.00 0.00 C ATOM 362 CG LEU A 22 5.297 2.661 0.103 1.00 0.00 C ATOM 363 CD1 LEU A 22 4.953 2.099 1.473 1.00 0.00 C ATOM 364 CD2 LEU A 22 6.081 1.645 -0.717 1.00 0.00 C ATOM 0 H LEU A 22 4.529 5.980 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 22 4.647 3.993 -2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.251 3.305 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.675 2.254 -1.240 1.00 0.00 H new ATOM 0 HG LEU A 22 5.926 3.540 0.244 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.868 1.798 1.983 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.444 2.862 2.062 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.300 1.234 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.978 1.352 -0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.462 0.766 -0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.365 2.089 -1.671 1.00 0.00 H new ATOM 376 N PRO A 23 2.027 4.035 -2.611 1.00 0.00 N ATOM 377 CA PRO A 23 0.689 4.344 -3.024 1.00 0.00 C ATOM 378 C PRO A 23 -0.349 3.828 -2.061 1.00 0.00 C ATOM 379 O PRO A 23 -1.473 4.287 -2.068 1.00 0.00 O ATOM 380 CB PRO A 23 0.572 3.619 -4.352 1.00 0.00 C ATOM 381 CG PRO A 23 1.626 2.558 -4.357 1.00 0.00 C ATOM 382 CD PRO A 23 2.417 2.722 -3.094 1.00 0.00 C ATOM 0 HA PRO A 23 0.515 5.419 -3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.419 3.180 -4.467 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.714 4.309 -5.184 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.175 1.567 -4.404 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.270 2.657 -5.231 1.00 0.00 H new ATOM 0 HD2 PRO A 23 2.181 1.943 -2.370 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.489 2.667 -3.283 1.00 0.00 H new ATOM 390 N GLN A 24 0.040 2.866 -1.238 1.00 0.00 N ATOM 391 CA GLN A 24 -0.868 2.280 -0.265 1.00 0.00 C ATOM 392 C GLN A 24 -1.447 3.366 0.625 1.00 0.00 C ATOM 393 O GLN A 24 -2.476 3.169 1.257 1.00 0.00 O ATOM 394 CB GLN A 24 -0.163 1.192 0.565 1.00 0.00 C ATOM 395 CG GLN A 24 1.255 1.550 0.996 1.00 0.00 C ATOM 396 CD GLN A 24 1.291 2.518 2.162 1.00 0.00 C ATOM 397 OE1 GLN A 24 1.795 3.635 2.041 1.00 0.00 O ATOM 398 NE2 GLN A 24 0.762 2.090 3.300 1.00 0.00 N ATOM 0 H GLN A 24 0.982 2.474 -1.225 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.688 1.799 -0.798 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.759 0.987 1.454 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.131 0.271 -0.017 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.787 0.639 1.270 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.787 1.987 0.151 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.355 1.156 3.354 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.762 2.695 4.122 1.00 0.00 H new ATOM 407 N LEU A 25 -0.797 4.527 0.648 1.00 0.00 N ATOM 408 CA LEU A 25 -1.291 5.644 1.453 1.00 0.00 C ATOM 409 C LEU A 25 -2.387 6.402 0.720 1.00 0.00 C ATOM 410 O LEU A 25 -3.496 6.580 1.234 1.00 0.00 O ATOM 411 CB LEU A 25 -0.147 6.602 1.814 1.00 0.00 C ATOM 412 CG LEU A 25 0.591 6.342 3.141 1.00 0.00 C ATOM 413 CD1 LEU A 25 0.056 5.109 3.860 1.00 0.00 C ATOM 414 CD2 LEU A 25 2.085 6.204 2.890 1.00 0.00 C ATOM 0 H LEU A 25 0.059 4.719 0.128 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.708 5.231 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.586 6.573 1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.550 7.615 1.843 1.00 0.00 H new ATOM 0 HG LEU A 25 0.413 7.199 3.791 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.605 4.964 4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.002 5.247 4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.182 4.233 3.223 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.597 6.020 3.834 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.264 5.370 2.212 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.465 7.123 2.444 1.00 0.00 H new ATOM 426 N VAL A 26 -2.090 6.809 -0.496 1.00 0.00 N ATOM 427 CA VAL A 26 -3.067 7.510 -1.307 1.00 0.00 C ATOM 428 C VAL A 26 -4.118 6.513 -1.728 1.00 0.00 C ATOM 429 O VAL A 26 -5.266 6.856 -2.013 1.00 0.00 O ATOM 430 CB VAL A 26 -2.442 8.153 -2.558 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.317 9.289 -3.064 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.032 8.646 -2.265 1.00 0.00 C ATOM 0 H VAL A 26 -1.185 6.668 -0.944 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.493 8.319 -0.714 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.378 7.395 -3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.861 9.733 -3.949 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.304 8.902 -3.319 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.414 10.047 -2.287 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.610 9.097 -3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.064 9.388 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.410 7.806 -1.954 1.00 0.00 H new ATOM 442 N CYS A 27 -3.697 5.255 -1.739 1.00 0.00 N ATOM 443 CA CYS A 27 -4.551 4.161 -2.091 1.00 0.00 C ATOM 444 C CYS A 27 -5.737 4.111 -1.179 1.00 0.00 C ATOM 445 O CYS A 27 -6.881 4.058 -1.633 1.00 0.00 O ATOM 446 CB CYS A 27 -3.762 2.856 -2.042 1.00 0.00 C ATOM 447 SG CYS A 27 -4.567 1.463 -1.186 1.00 0.00 S ATOM 0 H CYS A 27 -2.745 4.978 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.919 4.304 -3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.543 2.549 -3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.806 3.051 -1.556 1.00 0.00 H new ATOM 452 N ARG A 28 -5.479 4.125 0.110 1.00 0.00 N ATOM 453 CA ARG A 28 -6.577 4.070 1.038 1.00 0.00 C ATOM 454 C ARG A 28 -7.381 5.367 0.970 1.00 0.00 C ATOM 455 O ARG A 28 -8.564 5.395 1.309 1.00 0.00 O ATOM 456 CB ARG A 28 -6.123 3.792 2.474 1.00 0.00 C ATOM 457 CG ARG A 28 -4.830 2.994 2.585 1.00 0.00 C ATOM 458 CD ARG A 28 -3.791 3.769 3.383 1.00 0.00 C ATOM 459 NE ARG A 28 -2.696 2.925 3.853 1.00 0.00 N ATOM 460 CZ ARG A 28 -2.787 2.106 4.899 1.00 0.00 C ATOM 461 NH1 ARG A 28 -3.931 1.983 5.560 1.00 0.00 N ATOM 462 NH2 ARG A 28 -1.730 1.405 5.288 1.00 0.00 N ATOM 0 H ARG A 28 -4.549 4.172 0.526 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.210 3.233 0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.994 4.743 2.991 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.914 3.252 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.027 2.036 3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.444 2.776 1.589 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.387 4.570 2.764 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.274 4.240 4.239 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.809 2.965 3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.749 2.518 5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.993 1.353 6.360 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.847 1.493 4.786 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.801 0.778 6.089 1.00 0.00 H new ATOM 476 N LEU A 29 -6.729 6.440 0.523 1.00 0.00 N ATOM 477 CA LEU A 29 -7.390 7.739 0.407 1.00 0.00 C ATOM 478 C LEU A 29 -8.343 7.780 -0.786 1.00 0.00 C ATOM 479 O LEU A 29 -9.362 8.469 -0.758 1.00 0.00 O ATOM 480 CB LEU A 29 -6.351 8.854 0.284 1.00 0.00 C ATOM 481 CG LEU A 29 -5.923 9.481 1.610 1.00 0.00 C ATOM 482 CD1 LEU A 29 -4.692 10.354 1.418 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.067 10.290 2.205 1.00 0.00 C ATOM 0 H LEU A 29 -5.750 6.436 0.237 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.978 7.892 1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.468 8.455 -0.215 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.753 9.637 -0.359 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.667 8.681 2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.403 10.791 2.374 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.872 9.747 1.034 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.918 11.150 0.708 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.748 10.731 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.351 11.082 1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.922 9.637 2.380 1.00 0.00 H new ATOM 495 N VAL A 30 -7.999 7.045 -1.832 1.00 0.00 N ATOM 496 CA VAL A 30 -8.821 6.999 -3.039 1.00 0.00 C ATOM 497 C VAL A 30 -9.845 5.879 -2.979 1.00 0.00 C ATOM 498 O VAL A 30 -10.922 5.976 -3.569 1.00 0.00 O ATOM 499 CB VAL A 30 -7.948 6.827 -4.302 1.00 0.00 C ATOM 500 CG1 VAL A 30 -8.814 6.754 -5.553 1.00 0.00 C ATOM 501 CG2 VAL A 30 -6.943 7.963 -4.413 1.00 0.00 C ATOM 0 H VAL A 30 -7.157 6.471 -1.873 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.349 7.951 -3.095 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.401 5.889 -4.213 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.178 6.633 -6.430 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.492 5.904 -5.477 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.393 7.673 -5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.336 7.826 -5.308 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.473 8.913 -4.476 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.298 7.965 -3.534 1.00 0.00 H new ATOM 511 N LEU A 31 -9.507 4.814 -2.273 1.00 0.00 N ATOM 512 CA LEU A 31 -10.407 3.676 -2.154 1.00 0.00 C ATOM 513 C LEU A 31 -11.335 3.812 -0.952 1.00 0.00 C ATOM 514 O LEU A 31 -12.282 3.046 -0.798 1.00 0.00 O ATOM 515 CB LEU A 31 -9.622 2.376 -2.098 1.00 0.00 C ATOM 516 CG LEU A 31 -9.581 1.637 -3.432 1.00 0.00 C ATOM 517 CD1 LEU A 31 -8.458 2.166 -4.312 1.00 0.00 C ATOM 518 CD2 LEU A 31 -9.448 0.136 -3.220 1.00 0.00 C ATOM 0 H LEU A 31 -8.622 4.712 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.037 3.657 -3.044 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.602 2.589 -1.777 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -10.064 1.725 -1.344 1.00 0.00 H new ATOM 0 HG LEU A 31 -10.524 1.819 -3.946 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.450 1.623 -5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.616 3.227 -4.505 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.503 2.027 -3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.421 -0.367 -4.187 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.527 -0.074 -2.676 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.300 -0.227 -2.646 1.00 0.00 H new ATOM 530 N ARG A 32 -11.090 4.821 -0.130 1.00 0.00 N ATOM 531 CA ARG A 32 -11.952 5.081 1.019 1.00 0.00 C ATOM 532 C ARG A 32 -13.189 5.845 0.550 1.00 0.00 C ATOM 533 O ARG A 32 -14.105 6.118 1.325 1.00 0.00 O ATOM 534 CB ARG A 32 -11.216 5.881 2.099 1.00 0.00 C ATOM 535 CG ARG A 32 -10.622 7.192 1.603 1.00 0.00 C ATOM 536 CD ARG A 32 -11.687 8.259 1.381 1.00 0.00 C ATOM 537 NE ARG A 32 -12.693 8.267 2.441 1.00 0.00 N ATOM 538 CZ ARG A 32 -13.932 8.732 2.288 1.00 0.00 C ATOM 539 NH1 ARG A 32 -14.321 9.238 1.124 1.00 0.00 N ATOM 540 NH2 ARG A 32 -14.783 8.697 3.304 1.00 0.00 N ATOM 0 H ARG A 32 -10.309 5.469 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.247 4.128 1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.908 6.093 2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.417 5.265 2.511 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.892 7.555 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.086 7.016 0.670 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.211 9.238 1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.175 8.088 0.421 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.431 7.894 3.353 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.670 9.273 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.271 9.592 1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.489 8.314 4.203 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.732 9.053 3.187 1.00 0.00 H new ATOM 554 N CYS A 33 -13.186 6.183 -0.741 1.00 0.00 N ATOM 555 CA CYS A 33 -14.268 6.913 -1.381 1.00 0.00 C ATOM 556 C CYS A 33 -15.640 6.369 -0.974 1.00 0.00 C ATOM 557 O CYS A 33 -15.740 5.349 -0.292 1.00 0.00 O ATOM 558 CB CYS A 33 -14.070 6.836 -2.904 1.00 0.00 C ATOM 559 SG CYS A 33 -14.854 5.392 -3.712 1.00 0.00 S ATOM 0 H CYS A 33 -12.420 5.952 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.242 7.953 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -14.468 7.746 -3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -13.001 6.817 -3.116 1.00 0.00 H new ATOM 564 N SER A 34 -16.694 7.056 -1.402 1.00 0.00 N ATOM 565 CA SER A 34 -18.057 6.640 -1.084 1.00 0.00 C ATOM 566 C SER A 34 -18.300 6.675 0.421 1.00 0.00 C ATOM 567 O SER A 34 -17.617 7.461 1.112 1.00 0.00 O ATOM 568 CB SER A 34 -18.326 5.232 -1.621 1.00 0.00 C ATOM 569 OG SER A 34 -19.712 4.933 -1.597 1.00 0.00 O ATOM 570 OXT SER A 34 -19.171 5.918 0.897 1.00 0.00 O ATOM 0 H SER A 34 -16.632 7.902 -1.969 1.00 0.00 H new ATOM 0 HA SER A 34 -18.742 7.340 -1.563 1.00 0.00 H new ATOM 0 HB2 SER A 34 -17.951 5.151 -2.641 1.00 0.00 H new ATOM 0 HB3 SER A 34 -17.783 4.501 -1.022 1.00 0.00 H new ATOM 0 HG SER A 34 -20.079 5.155 -0.716 1.00 0.00 H new