USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 373 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc=-0.00927 (180deg=-0.288) USER MOD Single : A 5 SER OG : rot 180:sc=-0.00591 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -4.64! C(o=-4.6!,f=-6.3!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -153:sc= -1.04! (180deg=-3.25!) USER MOD Single : A 25 LYS NZ :NH3+ 144:sc= -0.0121 (180deg=-0.355) USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= -0.315 (180deg=-0.454) USER MOD Single : A 30 LYS NZ :NH3+ -120:sc= -1.13 (180deg=-2.7!) USER MOD Single : A 33 LYS NZ :NH3+ 155:sc=-0.00698 (180deg=-0.601) USER MOD Single : A 34 ASN : amide:sc= -3.12! C(o=-3.1!,f=-3.6!) USER MOD Single : A 35 ASN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD Single : A 40 TYR OH : rot -157:sc= 1.23 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.483 -7.867 -12.448 1.00 0.00 N ATOM 2 CA MET A 1 -11.449 -6.633 -13.229 1.00 0.00 C ATOM 3 C MET A 1 -12.293 -5.561 -12.580 1.00 0.00 C ATOM 4 O MET A 1 -11.791 -4.538 -12.093 1.00 0.00 O ATOM 5 CB MET A 1 -11.925 -6.917 -14.680 1.00 0.00 C ATOM 6 CG MET A 1 -10.877 -7.552 -15.619 1.00 0.00 C ATOM 7 SD MET A 1 -11.705 -8.364 -16.996 1.00 0.00 S ATOM 8 CE MET A 1 -11.799 -6.957 -18.113 1.00 0.00 C ATOM 0 H1 MET A 1 -10.896 -8.589 -12.913 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.114 -7.684 -11.493 1.00 0.00 H new ATOM 0 H3 MET A 1 -12.463 -8.208 -12.381 1.00 0.00 H new ATOM 0 HA MET A 1 -10.423 -6.266 -13.264 1.00 0.00 H new ATOM 0 HB2 MET A 1 -12.792 -7.576 -14.635 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.260 -5.979 -15.122 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.198 -6.786 -15.992 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.273 -8.274 -15.069 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.288 -7.260 -19.039 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.373 -6.158 -17.644 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.793 -6.600 -18.334 1.00 0.00 H new ATOM 20 N LYS A 2 -13.596 -5.771 -12.566 1.00 0.00 N ATOM 21 CA LYS A 2 -14.512 -4.901 -11.832 1.00 0.00 C ATOM 22 C LYS A 2 -14.577 -5.281 -10.370 1.00 0.00 C ATOM 23 O LYS A 2 -14.811 -4.433 -9.493 1.00 0.00 O ATOM 24 CB LYS A 2 -15.920 -4.960 -12.490 1.00 0.00 C ATOM 25 CG LYS A 2 -16.872 -6.006 -11.858 1.00 0.00 C ATOM 26 CD LYS A 2 -18.333 -5.899 -12.307 1.00 0.00 C ATOM 27 CE LYS A 2 -18.405 -5.982 -13.837 1.00 0.00 C ATOM 28 NZ LYS A 2 -17.981 -7.323 -14.275 1.00 0.00 N ATOM 0 H LYS A 2 -14.052 -6.541 -13.056 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.140 -3.877 -11.880 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -16.383 -3.975 -12.421 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.804 -5.184 -13.550 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.505 -7.003 -12.099 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.832 -5.905 -10.773 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.921 -6.701 -11.861 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -18.763 -4.958 -11.963 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.421 -5.781 -14.176 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.764 -5.222 -14.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.249 -7.464 -15.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.949 -7.409 -14.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.445 -8.044 -13.686 1.00 0.00 H new ATOM 42 N LEU A 3 -14.367 -6.548 -10.068 1.00 0.00 N ATOM 43 CA LEU A 3 -14.533 -7.056 -8.707 1.00 0.00 C ATOM 44 C LEU A 3 -13.225 -7.058 -7.951 1.00 0.00 C ATOM 45 O LEU A 3 -13.003 -7.879 -7.046 1.00 0.00 O ATOM 46 CB LEU A 3 -15.162 -8.479 -8.731 1.00 0.00 C ATOM 47 CG LEU A 3 -15.786 -9.029 -7.419 1.00 0.00 C ATOM 48 CD1 LEU A 3 -16.958 -8.141 -6.975 1.00 0.00 C ATOM 49 CD2 LEU A 3 -16.263 -10.485 -7.553 1.00 0.00 C ATOM 0 H LEU A 3 -14.079 -7.253 -10.747 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.212 -6.385 -8.181 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.937 -8.487 -9.497 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.390 -9.179 -9.051 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.999 -9.012 -6.665 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.386 -8.537 -6.054 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.600 -7.126 -6.801 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.720 -8.128 -7.754 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.690 -10.817 -6.606 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.020 -10.549 -8.335 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.418 -11.122 -7.813 1.00 0.00 H new ATOM 61 N LEU A 4 -12.344 -6.131 -8.274 1.00 0.00 N ATOM 62 CA LEU A 4 -11.119 -5.922 -7.505 1.00 0.00 C ATOM 63 C LEU A 4 -10.781 -4.451 -7.428 1.00 0.00 C ATOM 64 O LEU A 4 -9.771 -3.982 -7.969 1.00 0.00 O ATOM 65 CB LEU A 4 -9.940 -6.736 -8.112 1.00 0.00 C ATOM 66 CG LEU A 4 -8.542 -6.603 -7.449 1.00 0.00 C ATOM 67 CD1 LEU A 4 -8.390 -7.633 -6.320 1.00 0.00 C ATOM 68 CD2 LEU A 4 -7.388 -6.761 -8.453 1.00 0.00 C ATOM 0 H LEU A 4 -12.450 -5.502 -9.070 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.287 -6.282 -6.490 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.218 -7.790 -8.095 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.841 -6.450 -9.159 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.482 -5.593 -7.044 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.406 -7.530 -5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.159 -7.463 -5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.497 -8.638 -6.728 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.436 -6.658 -7.932 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.443 -7.745 -8.918 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.466 -5.992 -9.221 1.00 0.00 H new ATOM 80 N SER A 5 -11.642 -3.690 -6.777 1.00 0.00 N ATOM 81 CA SER A 5 -11.368 -2.286 -6.480 1.00 0.00 C ATOM 82 C SER A 5 -10.467 -2.166 -5.272 1.00 0.00 C ATOM 83 O SER A 5 -10.266 -3.129 -4.518 1.00 0.00 O ATOM 84 CB SER A 5 -12.683 -1.487 -6.291 1.00 0.00 C ATOM 85 OG SER A 5 -12.710 -0.745 -5.066 1.00 0.00 O ATOM 0 H SER A 5 -12.546 -4.020 -6.439 1.00 0.00 H new ATOM 0 HA SER A 5 -10.846 -1.851 -7.332 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.810 -0.801 -7.129 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.528 -2.176 -6.312 1.00 0.00 H new ATOM 0 HG SER A 5 -13.558 -0.259 -4.997 1.00 0.00 H new ATOM 91 N SER A 6 -9.888 -0.995 -5.082 1.00 0.00 N ATOM 92 CA SER A 6 -9.124 -0.710 -3.868 1.00 0.00 C ATOM 93 C SER A 6 -9.961 -0.964 -2.636 1.00 0.00 C ATOM 94 O SER A 6 -11.192 -1.093 -2.692 1.00 0.00 O ATOM 95 CB SER A 6 -8.566 0.734 -3.891 1.00 0.00 C ATOM 96 OG SER A 6 -7.765 1.004 -5.047 1.00 0.00 O ATOM 0 H SER A 6 -9.928 -0.223 -5.748 1.00 0.00 H new ATOM 0 HA SER A 6 -8.272 -1.388 -3.833 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.396 1.439 -3.858 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.969 0.902 -2.994 1.00 0.00 H new ATOM 0 HG SER A 6 -7.440 1.928 -5.012 1.00 0.00 H new ATOM 102 N ILE A 7 -9.311 -1.010 -1.491 1.00 0.00 N ATOM 103 CA ILE A 7 -9.990 -1.077 -0.193 1.00 0.00 C ATOM 104 C ILE A 7 -9.198 -0.272 0.815 1.00 0.00 C ATOM 105 O ILE A 7 -8.524 0.713 0.438 1.00 0.00 O ATOM 106 CB ILE A 7 -10.285 -2.581 0.231 1.00 0.00 C ATOM 107 CG1 ILE A 7 -11.581 -2.750 1.090 1.00 0.00 C ATOM 108 CG2 ILE A 7 -9.121 -3.307 0.987 1.00 0.00 C ATOM 109 CD1 ILE A 7 -12.912 -2.528 0.341 1.00 0.00 C ATOM 0 H ILE A 7 -8.293 -1.002 -1.424 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.979 -0.622 -0.252 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.412 -3.057 -0.742 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.586 -3.754 1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.535 -2.052 1.926 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.424 -4.325 1.230 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.236 -3.334 0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -8.892 -2.767 1.906 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.745 -2.670 1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.940 -1.514 -0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.992 -3.243 -0.478 1.00 0.00 H new ATOM 121 N GLU A 8 -9.249 -0.647 2.077 1.00 0.00 N ATOM 122 CA GLU A 8 -8.651 0.192 3.126 1.00 0.00 C ATOM 123 C GLU A 8 -7.162 -0.039 3.239 1.00 0.00 C ATOM 124 O GLU A 8 -6.400 0.850 3.653 1.00 0.00 O ATOM 125 CB GLU A 8 -9.382 -0.067 4.470 1.00 0.00 C ATOM 126 CG GLU A 8 -9.634 -1.552 4.891 1.00 0.00 C ATOM 127 CD GLU A 8 -11.025 -2.149 4.659 1.00 0.00 C ATOM 128 OE1 GLU A 8 -11.947 -1.300 4.669 1.00 0.00 O ATOM 129 OE2 GLU A 8 -11.214 -3.345 4.480 1.00 0.00 O ATOM 0 H GLU A 8 -9.686 -1.507 2.409 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.778 1.241 2.858 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.806 0.412 5.262 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.347 0.437 4.428 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.913 -2.174 4.361 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.409 -1.638 5.954 1.00 0.00 H new ATOM 136 N GLN A 9 -6.727 -1.235 2.904 1.00 0.00 N ATOM 137 CA GLN A 9 -5.304 -1.496 2.720 1.00 0.00 C ATOM 138 C GLN A 9 -4.822 -0.784 1.469 1.00 0.00 C ATOM 139 O GLN A 9 -5.428 -0.908 0.394 1.00 0.00 O ATOM 140 CB GLN A 9 -5.073 -3.018 2.602 1.00 0.00 C ATOM 141 CG GLN A 9 -4.795 -3.525 1.133 1.00 0.00 C ATOM 142 CD GLN A 9 -5.307 -4.889 0.672 1.00 0.00 C ATOM 143 OE1 GLN A 9 -6.309 -4.985 -0.027 1.00 0.00 O ATOM 144 NE2 GLN A 9 -4.691 -5.985 1.035 1.00 0.00 N ATOM 0 H GLN A 9 -7.331 -2.043 2.753 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.742 -1.123 3.576 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.229 -3.295 3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.948 -3.537 2.993 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.207 -2.780 0.452 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.714 -3.523 0.991 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.855 -5.931 1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.047 -6.893 0.736 1.00 0.00 H new ATOM 153 N ALA A 10 -3.761 -0.014 1.588 1.00 0.00 N ATOM 154 CA ALA A 10 -3.114 0.585 0.410 1.00 0.00 C ATOM 155 C ALA A 10 -1.883 1.339 0.846 1.00 0.00 C ATOM 156 O ALA A 10 -1.979 2.161 1.800 1.00 0.00 O ATOM 157 CB ALA A 10 -4.138 1.488 -0.303 1.00 0.00 C ATOM 0 H ALA A 10 -3.320 0.219 2.478 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.790 -0.180 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.675 1.941 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.996 0.891 -0.613 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.469 2.272 0.379 1.00 0.00 H new ATOM 163 N CYS A 11 -0.741 1.160 0.217 1.00 0.00 N ATOM 164 CA CYS A 11 0.513 1.651 0.778 1.00 0.00 C ATOM 165 C CYS A 11 0.575 3.163 0.864 1.00 0.00 C ATOM 166 O CYS A 11 -0.155 3.910 0.202 1.00 0.00 O ATOM 167 CB CYS A 11 1.684 1.071 -0.038 1.00 0.00 C ATOM 168 SG CYS A 11 1.750 1.778 -1.692 1.00 0.00 S ATOM 0 H CYS A 11 -0.648 0.681 -0.679 1.00 0.00 H new ATOM 0 HA CYS A 11 0.584 1.308 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.622 1.267 0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.579 -0.012 -0.108 1.00 0.00 H new ATOM 173 N ASP A 12 1.460 3.640 1.729 1.00 0.00 N ATOM 174 CA ASP A 12 1.632 5.065 1.989 1.00 0.00 C ATOM 175 C ASP A 12 2.031 5.810 0.736 1.00 0.00 C ATOM 176 O ASP A 12 1.719 6.992 0.551 1.00 0.00 O ATOM 177 CB ASP A 12 2.667 5.282 3.129 1.00 0.00 C ATOM 178 CG ASP A 12 3.179 6.714 3.338 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.516 7.591 3.873 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.340 6.888 2.886 1.00 0.00 O ATOM 0 H ASP A 12 2.084 3.045 2.275 1.00 0.00 H new ATOM 0 HA ASP A 12 0.674 5.472 2.313 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.219 4.942 4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.526 4.640 2.935 1.00 0.00 H new ATOM 185 N ILE A 13 2.768 5.140 -0.130 1.00 0.00 N ATOM 186 CA ILE A 13 3.294 5.746 -1.349 1.00 0.00 C ATOM 187 C ILE A 13 2.216 6.038 -2.366 1.00 0.00 C ATOM 188 O ILE A 13 2.359 6.917 -3.223 1.00 0.00 O ATOM 189 CB ILE A 13 4.412 4.823 -2.000 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.849 5.088 -1.451 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.449 4.925 -3.553 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.186 6.582 -1.268 1.00 0.00 C ATOM 0 H ILE A 13 3.022 4.159 -0.012 1.00 0.00 H new ATOM 0 HA ILE A 13 3.734 6.699 -1.055 1.00 0.00 H new ATOM 0 HB ILE A 13 4.115 3.816 -1.708 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.960 4.581 -0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.575 4.643 -2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.231 4.273 -3.942 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.486 4.619 -3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.656 5.955 -3.845 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.201 6.682 -0.883 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.110 7.092 -2.228 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.485 7.029 -0.563 1.00 0.00 H new ATOM 204 N CYS A 14 1.199 5.197 -2.400 1.00 0.00 N ATOM 205 CA CYS A 14 0.163 5.260 -3.424 1.00 0.00 C ATOM 206 C CYS A 14 -0.889 6.289 -3.083 1.00 0.00 C ATOM 207 O CYS A 14 -1.449 6.968 -3.958 1.00 0.00 O ATOM 208 CB CYS A 14 -0.438 3.854 -3.619 1.00 0.00 C ATOM 209 SG CYS A 14 0.517 2.934 -4.866 1.00 0.00 S ATOM 0 H CYS A 14 1.064 4.449 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 14 0.605 5.582 -4.367 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.432 3.313 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.479 3.935 -3.933 1.00 0.00 H new ATOM 214 N ARG A 15 -1.237 6.395 -1.812 1.00 0.00 N ATOM 215 CA ARG A 15 -2.119 7.470 -1.339 1.00 0.00 C ATOM 216 C ARG A 15 -1.509 8.856 -1.406 1.00 0.00 C ATOM 217 O ARG A 15 -2.054 9.786 -2.022 1.00 0.00 O ATOM 218 CB ARG A 15 -2.566 7.135 0.111 1.00 0.00 C ATOM 219 CG ARG A 15 -1.463 6.588 1.055 1.00 0.00 C ATOM 220 CD ARG A 15 -2.040 6.006 2.354 1.00 0.00 C ATOM 221 NE ARG A 15 -3.519 6.127 2.304 1.00 0.00 N ATOM 222 CZ ARG A 15 -4.219 7.185 2.690 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.697 8.272 3.177 1.00 0.00 N ATOM 224 NH2 ARG A 15 -5.498 7.126 2.573 1.00 0.00 N ATOM 0 H ARG A 15 -0.927 5.754 -1.082 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.973 7.510 -2.016 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.984 8.037 0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.370 6.401 0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.894 5.817 0.536 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.766 7.390 1.298 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.748 4.962 2.464 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.645 6.540 3.218 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.041 5.329 1.942 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.685 8.349 3.283 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.299 9.047 3.453 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.937 6.287 2.195 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.073 7.918 2.858 1.00 0.00 H new ATOM 238 N LEU A 16 -0.397 9.053 -0.725 1.00 0.00 N ATOM 239 CA LEU A 16 0.392 10.283 -0.771 1.00 0.00 C ATOM 240 C LEU A 16 0.618 10.706 -2.201 1.00 0.00 C ATOM 241 O LEU A 16 0.257 11.812 -2.626 1.00 0.00 O ATOM 242 CB LEU A 16 1.743 10.090 -0.014 1.00 0.00 C ATOM 243 CG LEU A 16 3.094 10.498 -0.654 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.475 11.923 -0.216 1.00 0.00 C ATOM 245 CD2 LEU A 16 4.239 9.531 -0.297 1.00 0.00 C ATOM 0 H LEU A 16 -0.001 8.346 -0.105 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.161 11.078 -0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.660 10.635 0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.818 9.032 0.237 1.00 0.00 H new ATOM 0 HG LEU A 16 2.956 10.457 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.426 12.201 -0.671 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.702 12.621 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.568 11.957 0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.160 9.867 -0.773 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.375 9.512 0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.993 8.529 -0.650 1.00 0.00 H new ATOM 257 N LYS A 17 1.196 9.809 -2.982 1.00 0.00 N ATOM 258 CA LYS A 17 1.552 10.108 -4.365 1.00 0.00 C ATOM 259 C LYS A 17 0.339 10.053 -5.270 1.00 0.00 C ATOM 260 O LYS A 17 0.402 10.432 -6.447 1.00 0.00 O ATOM 261 CB LYS A 17 2.647 9.118 -4.844 1.00 0.00 C ATOM 262 CG LYS A 17 4.065 9.463 -4.321 1.00 0.00 C ATOM 263 CD LYS A 17 4.797 10.545 -5.122 1.00 0.00 C ATOM 264 CE LYS A 17 6.269 10.147 -5.289 1.00 0.00 C ATOM 265 NZ LYS A 17 6.781 10.687 -6.562 1.00 0.00 N ATOM 0 H LYS A 17 1.431 8.863 -2.683 1.00 0.00 H new ATOM 0 HA LYS A 17 1.944 11.124 -4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.383 8.112 -4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.663 9.106 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.986 9.789 -3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.669 8.556 -4.325 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.329 10.669 -6.099 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.724 11.504 -4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.858 10.531 -4.456 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.367 9.062 -5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.779 10.418 -6.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.225 10.301 -7.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.700 11.724 -6.557 1.00 0.00 H new ATOM 279 N LYS A 18 -0.767 9.548 -4.740 1.00 0.00 N ATOM 280 CA LYS A 18 -2.004 9.477 -5.525 1.00 0.00 C ATOM 281 C LYS A 18 -1.830 8.667 -6.802 1.00 0.00 C ATOM 282 O LYS A 18 -2.491 8.848 -7.830 1.00 0.00 O ATOM 283 CB LYS A 18 -2.454 10.920 -5.875 1.00 0.00 C ATOM 284 CG LYS A 18 -3.100 11.637 -4.659 1.00 0.00 C ATOM 285 CD LYS A 18 -4.149 12.702 -4.972 1.00 0.00 C ATOM 286 CE LYS A 18 -4.003 13.864 -3.979 1.00 0.00 C ATOM 287 NZ LYS A 18 -5.255 14.019 -3.217 1.00 0.00 N ATOM 0 H LYS A 18 -0.840 9.186 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.761 8.971 -4.925 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.594 11.494 -6.220 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.168 10.888 -6.698 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.561 10.881 -4.023 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.305 12.102 -4.076 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.024 13.063 -5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.149 12.275 -4.905 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.172 13.674 -3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.773 14.786 -4.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.157 14.806 -2.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.038 14.219 -3.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.455 13.141 -2.696 1.00 0.00 H new ATOM 301 N LEU A 19 -0.914 7.719 -6.721 1.00 0.00 N ATOM 302 CA LEU A 19 -0.658 6.742 -7.768 1.00 0.00 C ATOM 303 C LEU A 19 -1.389 5.444 -7.491 1.00 0.00 C ATOM 304 O LEU A 19 -2.040 5.251 -6.457 1.00 0.00 O ATOM 305 CB LEU A 19 0.872 6.473 -7.916 1.00 0.00 C ATOM 306 CG LEU A 19 1.934 7.014 -6.918 1.00 0.00 C ATOM 307 CD1 LEU A 19 2.563 5.845 -6.145 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.051 7.834 -7.589 1.00 0.00 C ATOM 0 H LEU A 19 -0.312 7.603 -5.906 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.031 7.156 -8.704 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.994 5.390 -7.938 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.156 6.846 -8.900 1.00 0.00 H new ATOM 0 HG LEU A 19 1.405 7.689 -6.245 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.307 6.229 -5.447 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.787 5.314 -5.593 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.042 5.161 -6.846 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.755 8.178 -6.831 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.575 7.211 -8.314 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.616 8.694 -8.098 1.00 0.00 H new ATOM 320 N LYS A 20 -1.311 4.531 -8.445 1.00 0.00 N ATOM 321 CA LYS A 20 -2.078 3.289 -8.418 1.00 0.00 C ATOM 322 C LYS A 20 -1.327 2.195 -7.695 1.00 0.00 C ATOM 323 O LYS A 20 -0.090 2.107 -7.770 1.00 0.00 O ATOM 324 CB LYS A 20 -2.405 2.859 -9.876 1.00 0.00 C ATOM 325 CG LYS A 20 -2.943 4.021 -10.748 1.00 0.00 C ATOM 326 CD LYS A 20 -2.895 3.778 -12.259 1.00 0.00 C ATOM 327 CE LYS A 20 -1.433 3.650 -12.708 1.00 0.00 C ATOM 328 NZ LYS A 20 -1.013 4.898 -13.371 1.00 0.00 N ATOM 0 H LYS A 20 -0.712 4.628 -9.265 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.006 3.460 -7.872 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.506 2.452 -10.339 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.143 2.057 -9.855 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.975 4.222 -10.461 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.369 4.920 -10.522 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.445 2.871 -12.510 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.378 4.600 -12.786 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.793 3.449 -11.849 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.323 2.808 -13.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.022 4.813 -13.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.617 5.071 -14.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.103 5.692 -12.705 1.00 0.00 H new ATOM 342 N CYS A 21 -2.043 1.311 -7.023 1.00 0.00 N ATOM 343 CA CYS A 21 -1.425 0.321 -6.139 1.00 0.00 C ATOM 344 C CYS A 21 -1.811 -1.097 -6.487 1.00 0.00 C ATOM 345 O CYS A 21 -2.846 -1.619 -6.035 1.00 0.00 O ATOM 346 CB CYS A 21 -1.807 0.679 -4.683 1.00 0.00 C ATOM 347 SG CYS A 21 -0.740 -0.121 -3.457 1.00 0.00 S ATOM 0 H CYS A 21 -3.060 1.253 -7.069 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.343 0.358 -6.264 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.753 1.760 -4.554 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.842 0.388 -4.502 1.00 0.00 H new ATOM 352 N SER A 22 -0.998 -1.774 -7.274 1.00 0.00 N ATOM 353 CA SER A 22 -1.093 -3.216 -7.493 1.00 0.00 C ATOM 354 C SER A 22 -1.180 -4.048 -6.227 1.00 0.00 C ATOM 355 O SER A 22 -1.623 -5.216 -6.277 1.00 0.00 O ATOM 356 CB SER A 22 0.095 -3.701 -8.372 1.00 0.00 C ATOM 357 OG SER A 22 1.357 -3.186 -7.939 1.00 0.00 O ATOM 0 H SER A 22 -0.237 -1.335 -7.792 1.00 0.00 H new ATOM 0 HA SER A 22 -2.041 -3.371 -8.008 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.129 -4.790 -8.358 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.079 -3.401 -9.405 1.00 0.00 H new ATOM 0 HG SER A 22 2.066 -3.524 -8.525 1.00 0.00 H new ATOM 363 N LYS A 23 -0.825 -3.524 -5.069 1.00 0.00 N ATOM 364 CA LYS A 23 -0.832 -4.226 -3.788 1.00 0.00 C ATOM 365 C LYS A 23 0.101 -5.410 -3.618 1.00 0.00 C ATOM 366 O LYS A 23 0.109 -5.987 -2.494 1.00 0.00 O ATOM 367 CB LYS A 23 -2.304 -4.686 -3.515 1.00 0.00 C ATOM 368 CG LYS A 23 -3.313 -3.510 -3.576 1.00 0.00 C ATOM 369 CD LYS A 23 -3.525 -2.770 -2.252 1.00 0.00 C ATOM 370 CE LYS A 23 -4.935 -3.072 -1.726 1.00 0.00 C ATOM 371 NZ LYS A 23 -5.882 -3.099 -2.855 1.00 0.00 N ATOM 0 H LYS A 23 -0.510 -2.557 -4.986 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.443 -3.504 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.587 -5.442 -4.247 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.358 -5.157 -2.533 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.970 -2.795 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.274 -3.893 -3.919 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.777 -3.082 -1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.400 -1.697 -2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.944 -4.030 -1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.236 -2.314 -1.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.832 -2.846 -2.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.579 -2.416 -3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.904 -4.054 -3.267 1.00 0.00 H new ATOM 385 N GLU A 24 0.835 -5.855 -4.615 1.00 0.00 N ATOM 386 CA GLU A 24 1.881 -6.853 -4.403 1.00 0.00 C ATOM 387 C GLU A 24 2.691 -6.527 -3.161 1.00 0.00 C ATOM 388 O GLU A 24 2.731 -5.394 -2.668 1.00 0.00 O ATOM 389 CB GLU A 24 2.809 -6.999 -5.646 1.00 0.00 C ATOM 390 CG GLU A 24 3.248 -5.740 -6.471 1.00 0.00 C ATOM 391 CD GLU A 24 4.471 -5.890 -7.384 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.619 -5.754 -6.979 1.00 0.00 O ATOM 393 OE2 GLU A 24 4.189 -6.165 -8.572 1.00 0.00 O ATOM 0 H GLU A 24 0.733 -5.547 -5.582 1.00 0.00 H new ATOM 0 HA GLU A 24 1.387 -7.813 -4.254 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.719 -7.495 -5.310 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.313 -7.679 -6.338 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.404 -5.428 -7.086 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.448 -4.930 -5.770 1.00 0.00 H new ATOM 400 N LYS A 25 3.379 -7.535 -2.657 1.00 0.00 N ATOM 401 CA LYS A 25 4.008 -7.466 -1.342 1.00 0.00 C ATOM 402 C LYS A 25 5.411 -8.027 -1.344 1.00 0.00 C ATOM 403 O LYS A 25 5.746 -8.942 -2.114 1.00 0.00 O ATOM 404 CB LYS A 25 3.120 -8.249 -0.326 1.00 0.00 C ATOM 405 CG LYS A 25 1.703 -7.657 -0.140 1.00 0.00 C ATOM 406 CD LYS A 25 0.665 -8.640 0.414 1.00 0.00 C ATOM 407 CE LYS A 25 1.268 -9.399 1.603 1.00 0.00 C ATOM 408 NZ LYS A 25 1.605 -10.774 1.192 1.00 0.00 N ATOM 0 H LYS A 25 3.520 -8.422 -3.141 1.00 0.00 H new ATOM 0 HA LYS A 25 4.090 -6.417 -1.056 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.030 -9.283 -0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.624 -8.269 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.767 -6.801 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.352 -7.282 -1.101 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.230 -8.103 0.727 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.361 -9.341 -0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.161 -8.886 1.960 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.560 -9.419 2.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.477 -11.076 1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.828 -11.414 1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.748 -10.803 0.162 1.00 0.00 H new ATOM 422 N PRO A 26 6.252 -7.499 -0.477 1.00 0.00 N ATOM 423 CA PRO A 26 5.973 -6.332 0.476 1.00 0.00 C ATOM 424 C PRO A 26 5.736 -4.988 -0.181 1.00 0.00 C ATOM 425 O PRO A 26 4.838 -4.222 0.224 1.00 0.00 O ATOM 426 CB PRO A 26 7.203 -6.212 1.367 1.00 0.00 C ATOM 427 CG PRO A 26 8.308 -6.701 0.410 1.00 0.00 C ATOM 428 CD PRO A 26 7.655 -7.929 -0.241 1.00 0.00 C ATOM 0 HA PRO A 26 5.045 -6.560 1.001 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.371 -5.189 1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.127 -6.832 2.260 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.573 -5.943 -0.327 1.00 0.00 H new ATOM 0 HG3 PRO A 26 9.222 -6.961 0.943 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.152 -8.201 -1.172 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.702 -8.801 0.412 1.00 0.00 H new ATOM 436 N LYS A 27 6.528 -4.639 -1.173 1.00 0.00 N ATOM 437 CA LYS A 27 6.346 -3.412 -1.952 1.00 0.00 C ATOM 438 C LYS A 27 5.666 -3.740 -3.258 1.00 0.00 C ATOM 439 O LYS A 27 5.961 -4.780 -3.881 1.00 0.00 O ATOM 440 CB LYS A 27 7.725 -2.737 -2.188 1.00 0.00 C ATOM 441 CG LYS A 27 8.915 -3.725 -2.111 1.00 0.00 C ATOM 442 CD LYS A 27 9.857 -3.509 -0.924 1.00 0.00 C ATOM 443 CE LYS A 27 10.887 -2.429 -1.285 1.00 0.00 C ATOM 444 NZ LYS A 27 10.579 -1.190 -0.547 1.00 0.00 N ATOM 0 H LYS A 27 7.327 -5.198 -1.472 1.00 0.00 H new ATOM 0 HA LYS A 27 5.714 -2.713 -1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.724 -2.257 -3.167 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.867 -1.950 -1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.522 -4.741 -2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.492 -3.648 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.289 -3.207 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.363 -4.441 -0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.892 -2.772 -1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.870 -2.239 -2.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.933 -0.371 -1.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.550 -1.105 -0.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.037 -1.219 0.386 1.00 0.00 H new ATOM 458 N CYS A 28 4.733 -2.904 -3.674 1.00 0.00 N ATOM 459 CA CYS A 28 4.157 -3.044 -5.006 1.00 0.00 C ATOM 460 C CYS A 28 5.260 -3.062 -6.044 1.00 0.00 C ATOM 461 O CYS A 28 6.459 -2.919 -5.754 1.00 0.00 O ATOM 462 CB CYS A 28 3.138 -1.913 -5.298 1.00 0.00 C ATOM 463 SG CYS A 28 3.572 -0.275 -4.668 1.00 0.00 S ATOM 0 H CYS A 28 4.360 -2.132 -3.122 1.00 0.00 H new ATOM 0 HA CYS A 28 3.616 -3.989 -5.052 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.004 -1.842 -6.377 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.175 -2.200 -4.875 1.00 0.00 H new ATOM 468 N ALA A 29 4.860 -3.195 -7.295 1.00 0.00 N ATOM 469 CA ALA A 29 5.783 -3.041 -8.415 1.00 0.00 C ATOM 470 C ALA A 29 6.541 -1.732 -8.273 1.00 0.00 C ATOM 471 O ALA A 29 7.760 -1.639 -8.448 1.00 0.00 O ATOM 472 CB ALA A 29 4.949 -3.077 -9.706 1.00 0.00 C ATOM 0 H ALA A 29 3.900 -3.410 -7.566 1.00 0.00 H new ATOM 0 HA ALA A 29 6.522 -3.842 -8.438 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.607 -2.964 -10.568 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.423 -4.029 -9.773 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.225 -2.263 -9.694 1.00 0.00 H new ATOM 478 N LYS A 30 5.781 -0.688 -7.972 1.00 0.00 N ATOM 479 CA LYS A 30 6.306 0.675 -8.016 1.00 0.00 C ATOM 480 C LYS A 30 7.317 1.043 -6.957 1.00 0.00 C ATOM 481 O LYS A 30 8.362 1.670 -7.300 1.00 0.00 O ATOM 482 CB LYS A 30 5.116 1.686 -7.956 1.00 0.00 C ATOM 483 CG LYS A 30 5.541 3.071 -8.537 1.00 0.00 C ATOM 484 CD LYS A 30 4.525 3.764 -9.440 1.00 0.00 C ATOM 485 CE LYS A 30 3.107 3.485 -8.921 1.00 0.00 C ATOM 486 NZ LYS A 30 2.531 2.348 -9.661 1.00 0.00 N ATOM 0 H LYS A 30 4.802 -0.755 -7.695 1.00 0.00 H new ATOM 0 HA LYS A 30 6.856 0.726 -8.955 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.270 1.293 -8.520 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.784 1.805 -6.924 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.769 3.736 -7.704 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.465 2.937 -9.100 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.712 4.838 -9.460 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.627 3.404 -10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.135 3.262 -7.854 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.482 4.369 -9.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.666 2.655 -10.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.220 2.003 -10.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.299 1.583 -8.996 1.00 0.00 H new ATOM 500 N CYS A 31 7.068 0.799 -5.686 1.00 0.00 N ATOM 501 CA CYS A 31 8.053 1.133 -4.647 1.00 0.00 C ATOM 502 C CYS A 31 9.350 0.410 -4.947 1.00 0.00 C ATOM 503 O CYS A 31 10.443 0.974 -4.832 1.00 0.00 O ATOM 504 CB CYS A 31 7.490 0.837 -3.245 1.00 0.00 C ATOM 505 SG CYS A 31 5.965 1.762 -2.954 1.00 0.00 S ATOM 0 H CYS A 31 6.207 0.376 -5.339 1.00 0.00 H new ATOM 0 HA CYS A 31 8.267 2.202 -4.654 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.297 -0.231 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.230 1.100 -2.489 1.00 0.00 H new ATOM 510 N LEU A 32 9.229 -0.819 -5.409 1.00 0.00 N ATOM 511 CA LEU A 32 10.419 -1.613 -5.736 1.00 0.00 C ATOM 512 C LEU A 32 11.215 -0.950 -6.844 1.00 0.00 C ATOM 513 O LEU A 32 12.451 -0.917 -6.819 1.00 0.00 O ATOM 514 CB LEU A 32 10.003 -3.067 -6.092 1.00 0.00 C ATOM 515 CG LEU A 32 11.095 -4.070 -6.549 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.533 -3.757 -7.986 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.324 -4.075 -5.623 1.00 0.00 C ATOM 0 H LEU A 32 8.339 -1.292 -5.568 1.00 0.00 H new ATOM 0 HA LEU A 32 11.073 -1.663 -4.866 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.511 -3.492 -5.217 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.255 -3.011 -6.883 1.00 0.00 H new ATOM 0 HG LEU A 32 10.649 -5.063 -6.502 1.00 0.00 H new ATOM 0 HD11 LEU A 32 12.300 -4.467 -8.296 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.675 -3.836 -8.653 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.936 -2.745 -8.031 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.054 -4.795 -5.992 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.771 -3.081 -5.606 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.018 -4.352 -4.614 1.00 0.00 H new ATOM 529 N LYS A 33 10.506 -0.350 -7.780 1.00 0.00 N ATOM 530 CA LYS A 33 11.158 0.292 -8.926 1.00 0.00 C ATOM 531 C LYS A 33 11.896 1.551 -8.507 1.00 0.00 C ATOM 532 O LYS A 33 12.895 1.980 -9.096 1.00 0.00 O ATOM 533 CB LYS A 33 10.106 0.625 -10.018 1.00 0.00 C ATOM 534 CG LYS A 33 9.646 -0.615 -10.823 1.00 0.00 C ATOM 535 CD LYS A 33 10.507 -0.933 -12.051 1.00 0.00 C ATOM 536 CE LYS A 33 10.483 -2.444 -12.320 1.00 0.00 C ATOM 537 NZ LYS A 33 9.091 -2.925 -12.283 1.00 0.00 N ATOM 0 H LYS A 33 9.488 -0.289 -7.779 1.00 0.00 H new ATOM 0 HA LYS A 33 11.890 -0.405 -9.333 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.238 1.087 -9.548 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.525 1.360 -10.705 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.645 -1.482 -10.162 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.617 -0.460 -11.147 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.132 -0.393 -12.920 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.531 -0.599 -11.886 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.928 -2.659 -13.292 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.080 -2.967 -11.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.008 -3.791 -12.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.821 -3.131 -11.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.461 -2.194 -12.669 1.00 0.00 H new ATOM 551 N ASN A 34 11.383 2.184 -7.470 1.00 0.00 N ATOM 552 CA ASN A 34 11.823 3.492 -6.994 1.00 0.00 C ATOM 553 C ASN A 34 12.589 3.394 -5.696 1.00 0.00 C ATOM 554 O ASN A 34 13.074 4.406 -5.160 1.00 0.00 O ATOM 555 CB ASN A 34 10.549 4.378 -6.793 1.00 0.00 C ATOM 556 CG ASN A 34 9.636 4.550 -8.014 1.00 0.00 C ATOM 557 OD1 ASN A 34 8.444 4.279 -7.993 1.00 0.00 O ATOM 558 ND2 ASN A 34 10.164 4.970 -9.131 1.00 0.00 N ATOM 0 H ASN A 34 10.623 1.793 -6.913 1.00 0.00 H new ATOM 0 HA ASN A 34 12.498 3.930 -7.729 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.959 3.949 -5.983 1.00 0.00 H new ATOM 0 HB3 ASN A 34 10.869 5.367 -6.464 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.584 5.067 -9.965 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.157 5.202 -9.171 1.00 0.00 H new ATOM 565 N ASN A 35 12.735 2.197 -5.163 1.00 0.00 N ATOM 566 CA ASN A 35 13.267 2.012 -3.815 1.00 0.00 C ATOM 567 C ASN A 35 12.574 2.934 -2.830 1.00 0.00 C ATOM 568 O ASN A 35 13.075 3.995 -2.435 1.00 0.00 O ATOM 569 CB ASN A 35 14.802 2.261 -3.833 1.00 0.00 C ATOM 570 CG ASN A 35 15.603 1.843 -2.595 1.00 0.00 C ATOM 571 OD1 ASN A 35 14.983 1.210 -1.637 1.00 0.00 O flip ATOM 572 ND2 ASN A 35 16.789 2.103 -2.466 1.00 0.00 N flip ATOM 0 H ASN A 35 12.493 1.329 -5.641 1.00 0.00 H new ATOM 0 HA ASN A 35 13.077 0.989 -3.489 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.217 1.738 -4.694 1.00 0.00 H new ATOM 0 HB3 ASN A 35 14.968 3.326 -3.997 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.286 2.597 -3.207 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.283 1.826 -1.617 1.00 0.00 H new ATOM 579 N TRP A 36 11.376 2.551 -2.436 1.00 0.00 N ATOM 580 CA TRP A 36 10.480 3.364 -1.612 1.00 0.00 C ATOM 581 C TRP A 36 10.104 2.621 -0.351 1.00 0.00 C ATOM 582 O TRP A 36 10.526 1.469 -0.120 1.00 0.00 O ATOM 583 CB TRP A 36 9.212 3.679 -2.459 1.00 0.00 C ATOM 584 CG TRP A 36 9.358 4.854 -3.430 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.376 5.829 -3.397 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.533 5.203 -4.478 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.193 6.803 -4.398 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.041 6.395 -5.053 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.381 4.575 -5.017 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.362 7.002 -6.131 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.729 5.193 -6.084 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.201 6.398 -6.623 1.00 0.00 C ATOM 0 H TRP A 36 10.981 1.643 -2.682 1.00 0.00 H new ATOM 0 HA TRP A 36 10.974 4.289 -1.314 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.943 2.789 -3.027 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.384 3.887 -1.782 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.194 5.829 -2.692 1.00 0.00 H new ATOM 0 HE1 TRP A 36 10.773 7.619 -4.595 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.018 3.642 -4.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 8.733 7.917 -6.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 5.845 4.735 -6.502 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.659 6.867 -7.431 1.00 0.00 H new ATOM 603 N GLU A 37 9.326 3.248 0.509 1.00 0.00 N ATOM 604 CA GLU A 37 8.944 2.653 1.789 1.00 0.00 C ATOM 605 C GLU A 37 7.494 2.231 1.791 1.00 0.00 C ATOM 606 O GLU A 37 6.664 2.772 2.532 1.00 0.00 O ATOM 607 CB GLU A 37 9.233 3.693 2.908 1.00 0.00 C ATOM 608 CG GLU A 37 9.174 3.197 4.390 1.00 0.00 C ATOM 609 CD GLU A 37 8.959 1.704 4.651 1.00 0.00 C ATOM 610 OE1 GLU A 37 7.758 1.350 4.597 1.00 0.00 O ATOM 611 OE2 GLU A 37 9.878 0.931 4.891 1.00 0.00 O ATOM 0 H GLU A 37 8.939 4.178 0.349 1.00 0.00 H new ATOM 0 HA GLU A 37 9.527 1.749 1.964 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.225 4.109 2.732 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.521 4.511 2.799 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.106 3.488 4.875 1.00 0.00 H new ATOM 0 HG3 GLU A 37 8.372 3.740 4.890 1.00 0.00 H new ATOM 618 N CYS A 38 7.166 1.278 0.939 1.00 0.00 N ATOM 619 CA CYS A 38 5.832 0.691 0.889 1.00 0.00 C ATOM 620 C CYS A 38 5.358 0.258 2.261 1.00 0.00 C ATOM 621 O CYS A 38 5.664 -0.834 2.756 1.00 0.00 O ATOM 622 CB CYS A 38 5.832 -0.485 -0.106 1.00 0.00 C ATOM 623 SG CYS A 38 4.124 -1.003 -0.435 1.00 0.00 S ATOM 0 H CYS A 38 7.816 0.885 0.258 1.00 0.00 H new ATOM 0 HA CYS A 38 5.127 1.448 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.318 -0.188 -1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.404 -1.319 0.301 1.00 0.00 H new ATOM 628 N ARG A 39 4.583 1.119 2.895 1.00 0.00 N ATOM 629 CA ARG A 39 3.931 0.810 4.167 1.00 0.00 C ATOM 630 C ARG A 39 2.434 0.615 4.063 1.00 0.00 C ATOM 631 O ARG A 39 1.631 1.552 3.976 1.00 0.00 O ATOM 632 CB ARG A 39 4.262 1.952 5.176 1.00 0.00 C ATOM 633 CG ARG A 39 3.415 1.943 6.476 1.00 0.00 C ATOM 634 CD ARG A 39 4.281 1.861 7.741 1.00 0.00 C ATOM 635 NE ARG A 39 3.512 2.443 8.870 1.00 0.00 N ATOM 636 CZ ARG A 39 4.031 3.097 9.901 1.00 0.00 C ATOM 637 NH1 ARG A 39 5.302 3.314 10.068 1.00 0.00 N ATOM 638 NH2 ARG A 39 3.216 3.544 10.790 1.00 0.00 N ATOM 0 H ARG A 39 4.384 2.057 2.546 1.00 0.00 H new ATOM 0 HA ARG A 39 4.321 -0.148 4.510 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.316 1.884 5.446 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.123 2.910 4.676 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.805 2.846 6.515 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.729 1.096 6.453 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.544 0.825 7.955 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.215 2.404 7.598 1.00 0.00 H new ATOM 0 HE ARG A 39 2.498 2.330 8.851 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.972 2.972 9.379 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.629 3.826 10.888 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.213 3.390 10.686 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.573 4.053 11.599 1.00 0.00 H new ATOM 652 N TYR A 40 2.000 -0.634 4.202 1.00 0.00 N ATOM 653 CA TYR A 40 0.578 -0.979 4.190 1.00 0.00 C ATOM 654 C TYR A 40 0.051 -1.069 5.607 1.00 0.00 C ATOM 655 O TYR A 40 -1.084 -0.668 5.898 1.00 0.00 O ATOM 656 CB TYR A 40 0.297 -2.338 3.489 1.00 0.00 C ATOM 657 CG TYR A 40 0.612 -2.528 2.001 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.011 -1.749 1.008 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.508 -3.540 1.631 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.296 -1.980 -0.333 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.790 -3.768 0.283 1.00 0.00 C ATOM 662 CZ TYR A 40 1.297 -2.892 -0.680 1.00 0.00 C ATOM 663 OH TYR A 40 1.781 -2.931 -1.957 1.00 0.00 O ATOM 0 H TYR A 40 2.620 -1.435 4.326 1.00 0.00 H new ATOM 0 HA TYR A 40 0.076 -0.189 3.632 1.00 0.00 H new ATOM 0 HB2 TYR A 40 0.851 -3.102 4.035 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.763 -2.556 3.623 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.678 -0.964 1.284 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.981 -4.145 2.390 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.253 -1.458 -1.103 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.387 -4.619 -0.011 1.00 0.00 H new ATOM 0 HH TYR A 40 2.182 -3.809 -2.128 1.00 0.00 H new ATOM 673 N SER A 41 0.877 -1.548 6.516 1.00 0.00 N ATOM 674 CA SER A 41 0.510 -1.759 7.915 1.00 0.00 C ATOM 675 C SER A 41 1.489 -2.701 8.584 1.00 0.00 C ATOM 676 O SER A 41 2.019 -2.435 9.662 1.00 0.00 O ATOM 677 CB SER A 41 -0.945 -2.271 8.071 1.00 0.00 C ATOM 678 OG SER A 41 -1.103 -3.167 9.177 1.00 0.00 O ATOM 0 H SER A 41 1.841 -1.808 6.306 1.00 0.00 H new ATOM 0 HA SER A 41 0.559 -0.790 8.412 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.613 -1.419 8.201 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.248 -2.776 7.154 1.00 0.00 H new ATOM 0 HG SER A 41 -2.037 -3.458 9.231 1.00 0.00 H new ATOM 684 N PRO A 42 1.742 -3.822 7.936 1.00 0.00 N ATOM 685 CA PRO A 42 2.721 -4.917 8.358 1.00 0.00 C ATOM 686 C PRO A 42 4.140 -4.449 8.594 1.00 0.00 C ATOM 687 O PRO A 42 4.644 -4.440 9.726 1.00 0.00 O ATOM 688 CB PRO A 42 2.745 -5.951 7.237 1.00 0.00 C ATOM 689 CG PRO A 42 2.200 -5.174 6.029 1.00 0.00 C ATOM 690 CD PRO A 42 1.134 -4.261 6.653 1.00 0.00 C ATOM 0 HA PRO A 42 2.371 -5.306 9.314 1.00 0.00 H new ATOM 0 HB2 PRO A 42 3.753 -6.323 7.054 1.00 0.00 H new ATOM 0 HB3 PRO A 42 2.124 -6.815 7.473 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.982 -4.599 5.533 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.772 -5.841 5.281 1.00 0.00 H new ATOM 0 HD2 PRO A 42 0.908 -3.412 6.007 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.198 -4.795 6.817 1.00 0.00 H new ATOM 698 N LYS A 43 4.820 -4.072 7.527 1.00 0.00 N ATOM 699 CA LYS A 43 6.247 -3.764 7.590 1.00 0.00 C ATOM 700 C LYS A 43 6.692 -2.978 6.380 1.00 0.00 C ATOM 701 O LYS A 43 7.712 -2.221 6.409 1.00 0.00 O ATOM 702 CB LYS A 43 7.052 -5.086 7.721 1.00 0.00 C ATOM 703 CG LYS A 43 8.025 -5.104 8.927 1.00 0.00 C ATOM 704 CD LYS A 43 9.312 -5.902 8.702 1.00 0.00 C ATOM 705 CE LYS A 43 9.186 -7.270 9.386 1.00 0.00 C ATOM 706 NZ LYS A 43 8.372 -8.166 8.544 1.00 0.00 N ATOM 707 OXT LYS A 43 5.989 -3.120 5.331 1.00 0.00 O ATOM 0 H LYS A 43 4.409 -3.970 6.599 1.00 0.00 H new ATOM 0 HA LYS A 43 6.435 -3.141 8.465 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.355 -5.918 7.815 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.620 -5.248 6.805 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.290 -4.077 9.177 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.504 -5.518 9.790 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.492 -6.031 7.635 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.166 -5.358 9.105 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.174 -7.701 9.546 1.00 0.00 H new ATOM 0 HE3 LYS A 43 8.725 -7.157 10.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.286 -9.094 9.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.426 -7.755 8.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.830 -8.282 7.617 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.497 0.769 -3.890 1.00 0.00 CD HETATM 723 CD CD A 45 3.830 0.576 -2.416 1.00 0.00 CD