USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 289 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 GLU N :NH3+ -151:sc= -0.414 (180deg=-2.09!) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 1.15 (180deg=0.945) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.0889 USER MOD Single : A 17 ASN : amide:sc= -10.8! C(o=-11!,f=-23!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= -1.42 (180deg=-1.54) USER MOD Single : A 25 ASN : amide:sc= -1.73! C(o=-1.7!,f=-6!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -155:sc= 0.374 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.034 -10.384 -5.054 1.00 0.00 N ATOM 2 CA GLU A 1 -3.846 -9.197 -4.181 1.00 0.00 C ATOM 3 C GLU A 1 -3.581 -7.940 -5.004 1.00 0.00 C ATOM 4 O GLU A 1 -2.547 -7.290 -4.848 1.00 0.00 O ATOM 5 CB GLU A 1 -2.672 -9.466 -3.237 1.00 0.00 C ATOM 6 CG GLU A 1 -2.531 -10.925 -2.844 1.00 0.00 C ATOM 7 CD GLU A 1 -2.272 -11.106 -1.360 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.780 -10.152 -0.723 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.561 -12.203 -0.837 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.662 -11.066 -4.583 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.459 -10.088 -5.956 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.113 -10.831 -5.235 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.758 -9.028 -3.609 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.749 -9.136 -3.715 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -2.796 -8.866 -2.336 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.439 -11.461 -3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.713 -11.373 -3.409 1.00 0.00 H new ATOM 18 N LEU A 2 -4.523 -7.600 -5.878 1.00 0.00 N ATOM 19 CA LEU A 2 -4.391 -6.417 -6.720 1.00 0.00 C ATOM 20 C LEU A 2 -4.562 -5.153 -5.897 1.00 0.00 C ATOM 21 O LEU A 2 -3.782 -4.209 -6.014 1.00 0.00 O ATOM 22 CB LEU A 2 -5.416 -6.451 -7.857 1.00 0.00 C ATOM 23 CG LEU A 2 -4.833 -6.296 -9.263 1.00 0.00 C ATOM 24 CD1 LEU A 2 -5.945 -6.264 -10.302 1.00 0.00 C ATOM 25 CD2 LEU A 2 -3.982 -5.039 -9.352 1.00 0.00 C ATOM 0 H LEU A 2 -5.385 -8.126 -6.021 1.00 0.00 H new ATOM 0 HA LEU A 2 -3.390 -6.416 -7.152 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.959 -7.395 -7.808 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.144 -5.656 -7.693 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.196 -7.157 -9.468 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.511 -6.153 -11.296 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.513 -7.193 -10.256 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.608 -5.423 -10.100 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.576 -4.945 -10.359 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.596 -4.167 -9.126 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.163 -5.102 -8.635 1.00 0.00 H new ATOM 37 N PRO A 3 -5.592 -5.124 -5.048 1.00 0.00 N ATOM 38 CA PRO A 3 -5.881 -3.977 -4.187 1.00 0.00 C ATOM 39 C PRO A 3 -4.667 -3.535 -3.377 1.00 0.00 C ATOM 40 O PRO A 3 -4.556 -3.841 -2.191 1.00 0.00 O ATOM 41 CB PRO A 3 -6.973 -4.505 -3.263 1.00 0.00 C ATOM 42 CG PRO A 3 -7.647 -5.569 -4.052 1.00 0.00 C ATOM 43 CD PRO A 3 -6.560 -6.218 -4.857 1.00 0.00 C ATOM 0 HA PRO A 3 -6.171 -3.097 -4.761 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -6.553 -4.902 -2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -7.671 -3.716 -2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.137 -6.291 -3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.418 -5.150 -4.699 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.116 -7.062 -4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.934 -6.597 -5.808 1.00 0.00 H new ATOM 51 N LYS A 4 -3.761 -2.815 -4.026 1.00 0.00 N ATOM 52 CA LYS A 4 -2.556 -2.329 -3.368 1.00 0.00 C ATOM 53 C LYS A 4 -2.083 -1.019 -3.981 1.00 0.00 C ATOM 54 O LYS A 4 -0.882 -0.773 -4.096 1.00 0.00 O ATOM 55 CB LYS A 4 -1.444 -3.376 -3.448 1.00 0.00 C ATOM 56 CG LYS A 4 -0.932 -3.815 -2.089 1.00 0.00 C ATOM 57 CD LYS A 4 -1.811 -4.899 -1.494 1.00 0.00 C ATOM 58 CE LYS A 4 -1.105 -6.245 -1.485 1.00 0.00 C ATOM 59 NZ LYS A 4 -0.923 -6.768 -0.102 1.00 0.00 N ATOM 0 H LYS A 4 -3.838 -2.555 -5.009 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.799 -2.147 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.814 -4.248 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.614 -2.971 -4.027 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.089 -4.183 -2.184 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.901 -2.959 -1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.089 -4.626 -0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.735 -4.975 -2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.681 -6.961 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.132 -6.148 -1.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.254 -7.564 -0.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.549 -6.013 0.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.839 -7.092 0.270 1.00 0.00 H new ATOM 73 N LEU A 5 -3.032 -0.175 -4.364 1.00 0.00 N ATOM 74 CA LEU A 5 -2.701 1.115 -4.955 1.00 0.00 C ATOM 75 C LEU A 5 -3.736 2.202 -4.625 1.00 0.00 C ATOM 76 O LEU A 5 -4.025 3.047 -5.472 1.00 0.00 O ATOM 77 CB LEU A 5 -2.564 0.984 -6.474 1.00 0.00 C ATOM 78 CG LEU A 5 -3.333 -0.179 -7.105 1.00 0.00 C ATOM 79 CD1 LEU A 5 -4.412 0.340 -8.043 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.379 -1.103 -7.849 1.00 0.00 C ATOM 0 H LEU A 5 -4.032 -0.359 -4.277 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.751 1.424 -4.519 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.902 1.913 -6.934 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.507 0.874 -6.718 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.815 -0.747 -6.309 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.948 -0.501 -8.482 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.110 0.964 -7.485 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.952 0.930 -8.835 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.941 -1.925 -8.292 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.871 -0.545 -8.635 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.641 -1.501 -7.153 1.00 0.00 H new ATOM 92 N PRO A 6 -4.304 2.224 -3.399 1.00 0.00 N ATOM 93 CA PRO A 6 -5.278 3.230 -3.007 1.00 0.00 C ATOM 94 C PRO A 6 -4.632 4.374 -2.229 1.00 0.00 C ATOM 95 O PRO A 6 -3.425 4.364 -1.989 1.00 0.00 O ATOM 96 CB PRO A 6 -6.185 2.426 -2.093 1.00 0.00 C ATOM 97 CG PRO A 6 -5.238 1.543 -1.352 1.00 0.00 C ATOM 98 CD PRO A 6 -4.056 1.298 -2.277 1.00 0.00 C ATOM 0 HA PRO A 6 -5.776 3.704 -3.853 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.746 3.070 -1.416 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.914 1.847 -2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.913 2.015 -0.425 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.718 0.603 -1.079 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.108 1.510 -1.783 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.016 0.262 -2.612 1.00 0.00 H new ATOM 106 N ASP A 7 -5.439 5.349 -1.828 1.00 0.00 N ATOM 107 CA ASP A 7 -4.935 6.486 -1.064 1.00 0.00 C ATOM 108 C ASP A 7 -6.054 7.478 -0.757 1.00 0.00 C ATOM 109 O ASP A 7 -6.706 7.993 -1.667 1.00 0.00 O ATOM 110 CB ASP A 7 -3.802 7.181 -1.824 1.00 0.00 C ATOM 111 CG ASP A 7 -4.175 7.504 -3.258 1.00 0.00 C ATOM 112 OD1 ASP A 7 -5.348 7.286 -3.630 1.00 0.00 O ATOM 113 OD2 ASP A 7 -3.295 7.972 -4.009 1.00 0.00 O ATOM 0 H ASP A 7 -6.441 5.376 -2.018 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.544 6.111 -0.118 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.533 8.102 -1.306 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.919 6.542 -1.817 1.00 0.00 H new ATOM 118 N ASP A 8 -6.274 7.740 0.528 1.00 0.00 N ATOM 119 CA ASP A 8 -7.318 8.670 0.952 1.00 0.00 C ATOM 120 C ASP A 8 -7.231 8.955 2.450 1.00 0.00 C ATOM 121 O ASP A 8 -8.239 9.239 3.097 1.00 0.00 O ATOM 122 CB ASP A 8 -8.698 8.109 0.609 1.00 0.00 C ATOM 123 CG ASP A 8 -9.255 8.685 -0.677 1.00 0.00 C ATOM 124 OD1 ASP A 8 -9.479 9.913 -0.730 1.00 0.00 O ATOM 125 OD2 ASP A 8 -9.469 7.908 -1.632 1.00 0.00 O ATOM 0 H ASP A 8 -5.745 7.323 1.293 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.167 9.608 0.417 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.634 7.025 0.520 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.387 8.321 1.427 1.00 0.00 H new ATOM 130 N LYS A 9 -6.021 8.883 2.992 1.00 0.00 N ATOM 131 CA LYS A 9 -5.795 9.138 4.404 1.00 0.00 C ATOM 132 C LYS A 9 -6.661 8.230 5.274 1.00 0.00 C ATOM 133 O LYS A 9 -6.849 8.484 6.463 1.00 0.00 O ATOM 134 CB LYS A 9 -6.081 10.602 4.721 1.00 0.00 C ATOM 135 CG LYS A 9 -5.997 11.527 3.513 1.00 0.00 C ATOM 136 CD LYS A 9 -5.107 12.729 3.787 1.00 0.00 C ATOM 137 CE LYS A 9 -5.800 13.745 4.679 1.00 0.00 C ATOM 138 NZ LYS A 9 -5.115 13.892 5.992 1.00 0.00 N ATOM 0 H LYS A 9 -5.178 8.648 2.468 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.751 8.920 4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.077 10.681 5.157 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.374 10.944 5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.609 10.974 2.657 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.997 11.868 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.183 12.398 4.261 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.830 13.200 2.844 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.828 14.711 4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.834 13.440 4.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.619 14.594 6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.110 12.977 6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.136 14.208 5.839 1.00 0.00 H new ATOM 152 N VAL A 10 -7.181 7.166 4.670 1.00 0.00 N ATOM 153 CA VAL A 10 -8.023 6.208 5.377 1.00 0.00 C ATOM 154 C VAL A 10 -7.522 4.790 5.134 1.00 0.00 C ATOM 155 O VAL A 10 -6.905 4.183 6.009 1.00 0.00 O ATOM 156 CB VAL A 10 -9.491 6.314 4.920 1.00 0.00 C ATOM 157 CG1 VAL A 10 -10.288 5.097 5.368 1.00 0.00 C ATOM 158 CG2 VAL A 10 -10.120 7.593 5.447 1.00 0.00 C ATOM 0 H VAL A 10 -7.032 6.945 3.685 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.971 6.440 6.441 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.508 6.345 3.831 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.321 5.195 5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.851 4.197 4.936 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -10.264 5.026 6.455 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.157 7.652 5.115 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.087 7.592 6.537 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.568 8.453 5.068 1.00 0.00 H new ATOM 168 N LEU A 11 -7.778 4.295 3.925 1.00 0.00 N ATOM 169 CA LEU A 11 -7.350 2.961 3.499 1.00 0.00 C ATOM 170 C LEU A 11 -7.398 1.931 4.632 1.00 0.00 C ATOM 171 O LEU A 11 -7.934 2.188 5.710 1.00 0.00 O ATOM 172 CB LEU A 11 -5.931 3.036 2.915 1.00 0.00 C ATOM 173 CG LEU A 11 -4.905 3.797 3.758 1.00 0.00 C ATOM 174 CD1 LEU A 11 -3.722 2.904 4.095 1.00 0.00 C ATOM 175 CD2 LEU A 11 -4.444 5.049 3.027 1.00 0.00 C ATOM 0 H LEU A 11 -8.291 4.809 3.209 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.053 2.624 2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.567 2.020 2.763 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.987 3.505 1.933 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.379 4.099 4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.003 3.463 4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.069 2.038 4.658 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.244 2.570 3.174 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.715 5.580 3.639 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.986 4.769 2.078 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.300 5.697 2.839 1.00 0.00 H new ATOM 187 N ILE A 12 -6.826 0.758 4.367 1.00 0.00 N ATOM 188 CA ILE A 12 -6.782 -0.319 5.349 1.00 0.00 C ATOM 189 C ILE A 12 -5.358 -0.824 5.521 1.00 0.00 C ATOM 190 O ILE A 12 -4.516 -0.660 4.639 1.00 0.00 O ATOM 191 CB ILE A 12 -7.658 -1.528 4.956 1.00 0.00 C ATOM 192 CG1 ILE A 12 -8.009 -1.505 3.471 1.00 0.00 C ATOM 193 CG2 ILE A 12 -8.916 -1.582 5.802 1.00 0.00 C ATOM 194 CD1 ILE A 12 -7.953 -2.872 2.825 1.00 0.00 C ATOM 0 H ILE A 12 -6.385 0.531 3.476 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.167 0.109 6.275 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.076 -2.430 5.146 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.010 -1.092 3.347 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -7.322 -0.836 2.952 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -9.517 -2.442 5.506 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.644 -1.674 6.853 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -9.493 -0.669 5.655 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -8.213 -2.787 1.770 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.946 -3.278 2.919 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -8.660 -3.538 3.320 1.00 0.00 H new ATOM 206 N ARG A 13 -5.104 -1.462 6.653 1.00 0.00 N ATOM 207 CA ARG A 13 -3.792 -2.019 6.935 1.00 0.00 C ATOM 208 C ARG A 13 -3.805 -3.520 6.681 1.00 0.00 C ATOM 209 O ARG A 13 -2.755 -4.154 6.578 1.00 0.00 O ATOM 210 CB ARG A 13 -3.397 -1.737 8.382 1.00 0.00 C ATOM 211 CG ARG A 13 -2.216 -0.790 8.519 1.00 0.00 C ATOM 212 CD ARG A 13 -2.520 0.345 9.485 1.00 0.00 C ATOM 213 NE ARG A 13 -2.044 1.633 8.987 1.00 0.00 N ATOM 214 CZ ARG A 13 -0.783 2.040 9.084 1.00 0.00 C ATOM 215 NH1 ARG A 13 0.125 1.261 9.656 1.00 0.00 N ATOM 216 NH2 ARG A 13 -0.429 3.225 8.607 1.00 0.00 N ATOM 0 H ARG A 13 -5.792 -1.607 7.392 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.060 -1.551 6.277 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.253 -1.314 8.907 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.155 -2.679 8.874 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.344 -1.343 8.868 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.963 -0.379 7.542 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.595 0.398 9.655 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.055 0.135 10.448 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.717 2.255 8.540 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.144 0.348 10.022 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.093 1.575 9.730 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.125 3.825 8.165 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.539 3.536 8.682 1.00 0.00 H new ATOM 230 N SER A 14 -5.012 -4.077 6.584 1.00 0.00 N ATOM 231 CA SER A 14 -5.192 -5.502 6.341 1.00 0.00 C ATOM 232 C SER A 14 -4.062 -6.062 5.496 1.00 0.00 C ATOM 233 O SER A 14 -3.094 -6.616 6.018 1.00 0.00 O ATOM 234 CB SER A 14 -6.537 -5.758 5.656 1.00 0.00 C ATOM 235 OG SER A 14 -7.395 -6.522 6.487 1.00 0.00 O ATOM 0 H SER A 14 -5.884 -3.555 6.671 1.00 0.00 H new ATOM 0 HA SER A 14 -5.180 -6.011 7.305 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.012 -4.807 5.414 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.375 -6.283 4.714 1.00 0.00 H new ATOM 0 HG SER A 14 -8.248 -6.671 6.028 1.00 0.00 H new ATOM 241 N ARG A 15 -4.188 -5.909 4.191 1.00 0.00 N ATOM 242 CA ARG A 15 -3.172 -6.394 3.269 1.00 0.00 C ATOM 243 C ARG A 15 -3.567 -6.099 1.837 1.00 0.00 C ATOM 244 O ARG A 15 -3.294 -6.881 0.927 1.00 0.00 O ATOM 245 CB ARG A 15 -2.949 -7.897 3.456 1.00 0.00 C ATOM 246 CG ARG A 15 -4.197 -8.730 3.209 1.00 0.00 C ATOM 247 CD ARG A 15 -3.858 -10.057 2.549 1.00 0.00 C ATOM 248 NE ARG A 15 -4.186 -10.061 1.126 1.00 0.00 N ATOM 249 CZ ARG A 15 -5.419 -9.911 0.655 1.00 0.00 C ATOM 250 NH1 ARG A 15 -6.437 -9.747 1.490 1.00 0.00 N ATOM 251 NH2 ARG A 15 -5.637 -9.925 -0.654 1.00 0.00 N ATOM 0 H ARG A 15 -4.983 -5.453 3.743 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.239 -5.874 3.487 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.162 -8.227 2.778 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.594 -8.080 4.470 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.707 -8.912 4.155 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.888 -8.173 2.576 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.795 -10.264 2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.401 -10.859 3.048 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.426 -10.186 0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.274 -9.736 2.497 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.383 -9.632 1.125 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.857 -10.051 -1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.584 -9.810 -1.015 1.00 0.00 H new ATOM 265 N SER A 16 -4.218 -4.966 1.649 1.00 0.00 N ATOM 266 CA SER A 16 -4.663 -4.561 0.319 1.00 0.00 C ATOM 267 C SER A 16 -4.882 -3.058 0.229 1.00 0.00 C ATOM 268 O SER A 16 -5.839 -2.602 -0.398 1.00 0.00 O ATOM 269 CB SER A 16 -5.948 -5.300 -0.052 1.00 0.00 C ATOM 270 OG SER A 16 -6.367 -6.152 1.000 1.00 0.00 O ATOM 0 H SER A 16 -4.452 -4.309 2.394 1.00 0.00 H new ATOM 0 HA SER A 16 -3.875 -4.824 -0.387 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.734 -4.579 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.786 -5.886 -0.957 1.00 0.00 H new ATOM 0 HG SER A 16 -7.192 -6.612 0.739 1.00 0.00 H new ATOM 276 N ASN A 17 -3.993 -2.291 0.843 1.00 0.00 N ATOM 277 CA ASN A 17 -4.104 -0.844 0.810 1.00 0.00 C ATOM 278 C ASN A 17 -2.773 -0.170 1.134 1.00 0.00 C ATOM 279 O ASN A 17 -1.943 -0.714 1.862 1.00 0.00 O ATOM 280 CB ASN A 17 -5.178 -0.388 1.790 1.00 0.00 C ATOM 281 CG ASN A 17 -6.407 0.158 1.088 1.00 0.00 C ATOM 282 OD1 ASN A 17 -6.710 1.346 1.173 1.00 0.00 O ATOM 283 ND2 ASN A 17 -7.127 -0.713 0.393 1.00 0.00 N ATOM 0 H ASN A 17 -3.192 -2.645 1.366 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.384 -0.549 -0.201 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.467 -1.226 2.424 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.766 0.380 2.445 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.967 -0.405 -0.096 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.840 -1.691 0.348 1.00 0.00 H new ATOM 290 N CYS A 18 -2.588 1.025 0.584 1.00 0.00 N ATOM 291 CA CYS A 18 -1.375 1.807 0.793 1.00 0.00 C ATOM 292 C CYS A 18 -1.731 3.267 1.068 1.00 0.00 C ATOM 293 O CYS A 18 -2.713 3.781 0.530 1.00 0.00 O ATOM 294 CB CYS A 18 -0.463 1.715 -0.432 1.00 0.00 C ATOM 295 SG CYS A 18 -0.904 0.407 -1.619 1.00 0.00 S ATOM 0 H CYS A 18 -3.274 1.479 -0.019 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.846 1.401 1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.476 2.674 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.560 1.549 -0.094 1.00 0.00 H new ATOM 300 N PRO A 19 -0.947 3.959 1.911 1.00 0.00 N ATOM 301 CA PRO A 19 -1.198 5.360 2.252 1.00 0.00 C ATOM 302 C PRO A 19 -0.993 6.292 1.065 1.00 0.00 C ATOM 303 O PRO A 19 -1.110 5.887 -0.091 1.00 0.00 O ATOM 304 CB PRO A 19 -0.170 5.665 3.351 1.00 0.00 C ATOM 305 CG PRO A 19 0.318 4.335 3.810 1.00 0.00 C ATOM 306 CD PRO A 19 0.234 3.441 2.610 1.00 0.00 C ATOM 0 HA PRO A 19 -2.230 5.515 2.566 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.649 6.273 2.966 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.624 6.222 4.171 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.341 4.399 4.181 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.294 3.953 4.627 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.131 3.504 1.993 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.113 2.395 2.891 1.00 0.00 H new ATOM 314 N LYS A 20 -0.687 7.547 1.369 1.00 0.00 N ATOM 315 CA LYS A 20 -0.462 8.561 0.345 1.00 0.00 C ATOM 316 C LYS A 20 0.985 8.541 -0.143 1.00 0.00 C ATOM 317 O LYS A 20 1.914 8.413 0.654 1.00 0.00 O ATOM 318 CB LYS A 20 -0.795 9.941 0.909 1.00 0.00 C ATOM 319 CG LYS A 20 -0.002 10.281 2.161 1.00 0.00 C ATOM 320 CD LYS A 20 -0.798 11.171 3.104 1.00 0.00 C ATOM 321 CE LYS A 20 -0.791 10.630 4.526 1.00 0.00 C ATOM 322 NZ LYS A 20 0.564 10.700 5.141 1.00 0.00 N ATOM 0 H LYS A 20 -0.588 7.890 2.325 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.111 8.341 -0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.600 10.695 0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.860 9.986 1.137 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.277 9.362 2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.924 10.783 1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.379 12.177 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.826 11.250 2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.495 11.198 5.134 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.135 9.596 4.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.526 10.322 6.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.231 10.137 4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.882 11.690 5.168 1.00 0.00 H new ATOM 336 N GLY A 21 1.170 8.670 -1.455 1.00 0.00 N ATOM 337 CA GLY A 21 2.510 8.664 -2.016 1.00 0.00 C ATOM 338 C GLY A 21 3.410 7.679 -1.304 1.00 0.00 C ATOM 339 O GLY A 21 4.589 7.947 -1.072 1.00 0.00 O ATOM 0 H GLY A 21 0.419 8.778 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.460 8.411 -3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.938 9.664 -1.947 1.00 0.00 H new ATOM 343 N LYS A 22 2.839 6.539 -0.947 1.00 0.00 N ATOM 344 CA LYS A 22 3.559 5.494 -0.245 1.00 0.00 C ATOM 345 C LYS A 22 4.364 4.625 -1.199 1.00 0.00 C ATOM 346 O LYS A 22 4.650 5.017 -2.330 1.00 0.00 O ATOM 347 CB LYS A 22 2.564 4.644 0.531 1.00 0.00 C ATOM 348 CG LYS A 22 2.019 3.462 -0.245 1.00 0.00 C ATOM 349 CD LYS A 22 1.704 3.814 -1.698 1.00 0.00 C ATOM 350 CE LYS A 22 2.332 2.825 -2.668 1.00 0.00 C ATOM 351 NZ LYS A 22 2.087 1.411 -2.275 1.00 0.00 N ATOM 0 H LYS A 22 1.862 6.314 -1.137 1.00 0.00 H new ATOM 0 HA LYS A 22 4.267 5.961 0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.045 4.278 1.438 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.731 5.274 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.745 2.649 -0.220 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.115 3.097 0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.624 3.829 -1.842 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.068 4.818 -1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.931 2.996 -3.667 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.406 3.004 -2.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.591 0.777 -2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.431 1.255 -1.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.067 1.211 -2.316 1.00 0.00 H new ATOM 365 N VAL A 23 4.745 3.447 -0.721 1.00 0.00 N ATOM 366 CA VAL A 23 5.535 2.528 -1.510 1.00 0.00 C ATOM 367 C VAL A 23 5.470 1.104 -0.966 1.00 0.00 C ATOM 368 O VAL A 23 5.858 0.845 0.169 1.00 0.00 O ATOM 369 CB VAL A 23 6.991 2.977 -1.525 1.00 0.00 C ATOM 370 CG1 VAL A 23 7.226 3.947 -2.665 1.00 0.00 C ATOM 371 CG2 VAL A 23 7.376 3.605 -0.194 1.00 0.00 C ATOM 0 H VAL A 23 4.515 3.110 0.214 1.00 0.00 H new ATOM 0 HA VAL A 23 5.121 2.532 -2.518 1.00 0.00 H new ATOM 0 HB VAL A 23 7.623 2.102 -1.678 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.270 4.261 -2.666 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.993 3.459 -3.612 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.585 4.819 -2.539 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.420 3.918 -0.228 1.00 0.00 H new ATOM 0 HG22 VAL A 23 6.743 4.472 -0.004 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.242 2.876 0.605 1.00 0.00 H new ATOM 381 N TRP A 24 4.989 0.179 -1.778 1.00 0.00 N ATOM 382 CA TRP A 24 4.891 -1.204 -1.360 1.00 0.00 C ATOM 383 C TRP A 24 6.266 -1.829 -1.216 1.00 0.00 C ATOM 384 O TRP A 24 7.280 -1.248 -1.600 1.00 0.00 O ATOM 385 CB TRP A 24 4.035 -1.977 -2.354 1.00 0.00 C ATOM 386 CG TRP A 24 4.250 -3.466 -2.395 1.00 0.00 C ATOM 387 CD1 TRP A 24 5.097 -4.153 -3.213 1.00 0.00 C ATOM 388 CD2 TRP A 24 3.582 -4.450 -1.605 1.00 0.00 C ATOM 389 NE1 TRP A 24 4.977 -5.503 -2.998 1.00 0.00 N ATOM 390 CE2 TRP A 24 4.054 -5.711 -2.013 1.00 0.00 C ATOM 391 CE3 TRP A 24 2.632 -4.385 -0.598 1.00 0.00 C ATOM 392 CZ2 TRP A 24 3.598 -6.896 -1.448 1.00 0.00 C ATOM 393 CZ3 TRP A 24 2.185 -5.562 -0.030 1.00 0.00 C ATOM 394 CH2 TRP A 24 2.665 -6.801 -0.458 1.00 0.00 C ATOM 0 H TRP A 24 4.662 0.362 -2.727 1.00 0.00 H new ATOM 0 HA TRP A 24 4.415 -1.245 -0.380 1.00 0.00 H new ATOM 0 HB2 TRP A 24 2.987 -1.788 -2.124 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.220 -1.576 -3.351 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.767 -3.699 -3.928 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.492 -6.231 -3.492 1.00 0.00 H new ATOM 0 HE3 TRP A 24 2.249 -3.432 -0.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.968 -7.855 -1.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.450 -5.523 0.760 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.290 -7.702 0.004 1.00 0.00 H new ATOM 405 N ASN A 25 6.276 -3.006 -0.632 1.00 0.00 N ATOM 406 CA ASN A 25 7.503 -3.745 -0.381 1.00 0.00 C ATOM 407 C ASN A 25 7.224 -5.240 -0.457 1.00 0.00 C ATOM 408 O ASN A 25 6.087 -5.644 -0.635 1.00 0.00 O ATOM 409 CB ASN A 25 8.068 -3.347 0.995 1.00 0.00 C ATOM 410 CG ASN A 25 8.656 -4.509 1.778 1.00 0.00 C ATOM 411 OD1 ASN A 25 7.927 -5.360 2.289 1.00 0.00 O ATOM 412 ND2 ASN A 25 9.979 -4.548 1.874 1.00 0.00 N ATOM 0 H ASN A 25 5.432 -3.484 -0.315 1.00 0.00 H new ATOM 0 HA ASN A 25 8.248 -3.502 -1.139 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.839 -2.589 0.855 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.274 -2.889 1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.431 -5.305 2.387 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.544 -3.821 1.434 1.00 0.00 H new ATOM 419 N GLY A 26 8.264 -6.048 -0.330 1.00 0.00 N ATOM 420 CA GLY A 26 8.106 -7.490 -0.399 1.00 0.00 C ATOM 421 C GLY A 26 6.741 -7.995 0.055 1.00 0.00 C ATOM 422 O GLY A 26 6.242 -8.985 -0.482 1.00 0.00 O ATOM 0 H GLY A 26 9.222 -5.731 -0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.277 -7.814 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.876 -7.958 0.215 1.00 0.00 H new ATOM 426 N PHE A 27 6.128 -7.331 1.039 1.00 0.00 N ATOM 427 CA PHE A 27 4.826 -7.753 1.530 1.00 0.00 C ATOM 428 C PHE A 27 4.135 -6.648 2.327 1.00 0.00 C ATOM 429 O PHE A 27 3.615 -6.905 3.414 1.00 0.00 O ATOM 430 CB PHE A 27 4.971 -9.002 2.400 1.00 0.00 C ATOM 431 CG PHE A 27 4.668 -10.278 1.668 1.00 0.00 C ATOM 432 CD1 PHE A 27 3.381 -10.553 1.234 1.00 0.00 C ATOM 433 CD2 PHE A 27 5.670 -11.199 1.411 1.00 0.00 C ATOM 434 CE1 PHE A 27 3.099 -11.724 0.558 1.00 0.00 C ATOM 435 CE2 PHE A 27 5.394 -12.372 0.737 1.00 0.00 C ATOM 436 CZ PHE A 27 4.107 -12.636 0.309 1.00 0.00 C ATOM 0 H PHE A 27 6.513 -6.508 1.503 1.00 0.00 H new ATOM 0 HA PHE A 27 4.206 -7.980 0.662 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.988 -9.048 2.790 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.304 -8.917 3.258 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.590 -9.844 1.426 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.678 -10.997 1.741 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.092 -11.927 0.224 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.184 -13.083 0.544 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.889 -13.553 -0.219 1.00 0.00 H new ATOM 446 N ASP A 28 4.123 -5.422 1.803 1.00 0.00 N ATOM 447 CA ASP A 28 3.478 -4.318 2.525 1.00 0.00 C ATOM 448 C ASP A 28 3.378 -3.060 1.681 1.00 0.00 C ATOM 449 O ASP A 28 4.295 -2.728 0.947 1.00 0.00 O ATOM 450 CB ASP A 28 4.250 -3.990 3.791 1.00 0.00 C ATOM 451 CG ASP A 28 3.860 -4.869 4.962 1.00 0.00 C ATOM 452 OD1 ASP A 28 2.649 -4.973 5.251 1.00 0.00 O ATOM 453 OD2 ASP A 28 4.765 -5.454 5.593 1.00 0.00 O ATOM 0 H ASP A 28 4.539 -5.169 0.907 1.00 0.00 H new ATOM 0 HA ASP A 28 2.470 -4.653 2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.317 -4.101 3.599 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.080 -2.946 4.054 1.00 0.00 H new ATOM 458 N CYS A 29 2.256 -2.360 1.799 1.00 0.00 N ATOM 459 CA CYS A 29 2.030 -1.130 1.049 1.00 0.00 C ATOM 460 C CYS A 29 2.162 0.077 1.969 1.00 0.00 C ATOM 461 O CYS A 29 1.211 0.431 2.660 1.00 0.00 O ATOM 462 CB CYS A 29 0.633 -1.148 0.443 1.00 0.00 C ATOM 463 SG CYS A 29 0.580 -0.952 -1.365 1.00 0.00 S ATOM 0 H CYS A 29 1.484 -2.625 2.411 1.00 0.00 H new ATOM 0 HA CYS A 29 2.774 -1.061 0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.151 -2.089 0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.045 -0.351 0.898 1.00 0.00 H new ATOM 468 N LYS A 30 3.335 0.700 2.000 1.00 0.00 N ATOM 469 CA LYS A 30 3.538 1.845 2.876 1.00 0.00 C ATOM 470 C LYS A 30 4.760 2.684 2.498 1.00 0.00 C ATOM 471 O LYS A 30 5.752 2.172 1.988 1.00 0.00 O ATOM 472 CB LYS A 30 3.660 1.354 4.309 1.00 0.00 C ATOM 473 CG LYS A 30 2.570 1.898 5.210 1.00 0.00 C ATOM 474 CD LYS A 30 1.427 0.912 5.433 1.00 0.00 C ATOM 475 CE LYS A 30 1.920 -0.518 5.599 1.00 0.00 C ATOM 476 NZ LYS A 30 1.161 -1.250 6.651 1.00 0.00 N ATOM 0 H LYS A 30 4.145 0.437 1.439 1.00 0.00 H new ATOM 0 HA LYS A 30 2.674 2.500 2.766 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.624 0.265 4.319 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.632 1.645 4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.004 2.165 6.174 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.171 2.814 4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.865 1.205 6.320 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.739 0.961 4.589 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.826 -1.046 4.650 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.979 -0.509 5.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.528 -2.220 6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.271 -0.761 7.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.154 -1.281 6.394 1.00 0.00 H new ATOM 490 N SER A 31 4.675 3.983 2.766 1.00 0.00 N ATOM 491 CA SER A 31 5.761 4.915 2.465 1.00 0.00 C ATOM 492 C SER A 31 7.118 4.370 2.899 1.00 0.00 C ATOM 493 O SER A 31 7.209 3.322 3.538 1.00 0.00 O ATOM 494 CB SER A 31 5.503 6.259 3.148 1.00 0.00 C ATOM 495 OG SER A 31 5.139 7.251 2.204 1.00 0.00 O ATOM 0 H SER A 31 3.859 4.419 3.195 1.00 0.00 H new ATOM 0 HA SER A 31 5.786 5.049 1.384 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.710 6.148 3.887 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.397 6.575 3.685 1.00 0.00 H new ATOM 0 HG SER A 31 5.367 8.137 2.556 1.00 0.00 H new ATOM 501 N PRO A 32 8.197 5.093 2.546 1.00 0.00 N ATOM 502 CA PRO A 32 9.569 4.705 2.887 1.00 0.00 C ATOM 503 C PRO A 32 9.847 4.835 4.375 1.00 0.00 C ATOM 504 O PRO A 32 10.903 4.426 4.858 1.00 0.00 O ATOM 505 CB PRO A 32 10.444 5.686 2.091 1.00 0.00 C ATOM 506 CG PRO A 32 9.519 6.375 1.142 1.00 0.00 C ATOM 507 CD PRO A 32 8.164 6.346 1.786 1.00 0.00 C ATOM 0 HA PRO A 32 9.763 3.660 2.645 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.930 6.402 2.753 1.00 0.00 H new ATOM 0 HB3 PRO A 32 11.234 5.160 1.555 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.841 7.400 0.959 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.503 5.869 0.177 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.004 7.208 2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 32 7.364 6.350 1.046 1.00 0.00 H new ATOM 515 N PHE A 33 8.885 5.388 5.100 1.00 0.00 N ATOM 516 CA PHE A 33 9.021 5.548 6.536 1.00 0.00 C ATOM 517 C PHE A 33 9.081 4.177 7.186 1.00 0.00 C ATOM 518 O PHE A 33 9.639 4.003 8.270 1.00 0.00 O ATOM 519 CB PHE A 33 7.845 6.347 7.093 1.00 0.00 C ATOM 520 CG PHE A 33 7.296 7.361 6.129 1.00 0.00 C ATOM 521 CD1 PHE A 33 8.122 7.970 5.198 1.00 0.00 C ATOM 522 CD2 PHE A 33 5.953 7.702 6.152 1.00 0.00 C ATOM 523 CE1 PHE A 33 7.618 8.901 4.309 1.00 0.00 C ATOM 524 CE2 PHE A 33 5.443 8.631 5.264 1.00 0.00 C ATOM 525 CZ PHE A 33 6.277 9.231 4.341 1.00 0.00 C ATOM 0 H PHE A 33 8.005 5.732 4.716 1.00 0.00 H new ATOM 0 HA PHE A 33 9.939 6.093 6.755 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.049 5.658 7.375 1.00 0.00 H new ATOM 0 HB3 PHE A 33 8.162 6.857 8.003 1.00 0.00 H new ATOM 0 HD1 PHE A 33 9.171 7.715 5.167 1.00 0.00 H new ATOM 0 HD2 PHE A 33 5.297 7.236 6.872 1.00 0.00 H new ATOM 0 HE1 PHE A 33 8.273 9.370 3.590 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.394 8.887 5.292 1.00 0.00 H new ATOM 0 HZ PHE A 33 5.882 9.957 3.646 1.00 0.00 H new ATOM 535 N ALA A 34 8.506 3.203 6.490 1.00 0.00 N ATOM 536 CA ALA A 34 8.484 1.826 6.953 1.00 0.00 C ATOM 537 C ALA A 34 9.719 1.083 6.465 1.00 0.00 C ATOM 538 O ALA A 34 10.788 1.674 6.314 1.00 0.00 O ATOM 539 CB ALA A 34 7.212 1.145 6.469 1.00 0.00 C ATOM 0 H ALA A 34 8.044 3.348 5.592 1.00 0.00 H new ATOM 0 HA ALA A 34 8.494 1.812 8.043 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.197 0.112 6.817 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.344 1.673 6.863 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.183 1.161 5.380 1.00 0.00 H new ATOM 545 N PHE A 35 9.549 -0.210 6.227 1.00 0.00 N ATOM 546 CA PHE A 35 10.622 -1.088 5.749 1.00 0.00 C ATOM 547 C PHE A 35 11.779 -0.297 5.146 1.00 0.00 C ATOM 548 O PHE A 35 11.801 -0.033 3.943 1.00 0.00 O ATOM 549 CB PHE A 35 10.070 -2.041 4.686 1.00 0.00 C ATOM 550 CG PHE A 35 8.614 -1.822 4.380 1.00 0.00 C ATOM 551 CD1 PHE A 35 7.631 -2.337 5.210 1.00 0.00 C ATOM 552 CD2 PHE A 35 8.232 -1.097 3.262 1.00 0.00 C ATOM 553 CE1 PHE A 35 6.294 -2.134 4.929 1.00 0.00 C ATOM 554 CE2 PHE A 35 6.896 -0.892 2.977 1.00 0.00 C ATOM 555 CZ PHE A 35 5.925 -1.411 3.811 1.00 0.00 C ATOM 0 H PHE A 35 8.658 -0.688 6.359 1.00 0.00 H new ATOM 0 HA PHE A 35 10.998 -1.644 6.608 1.00 0.00 H new ATOM 0 HB2 PHE A 35 10.647 -1.923 3.769 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.212 -3.068 5.022 1.00 0.00 H new ATOM 0 HD1 PHE A 35 7.913 -2.903 6.086 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.987 -0.688 2.607 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.537 -2.540 5.583 1.00 0.00 H new ATOM 0 HE2 PHE A 35 6.611 -0.326 2.102 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.880 -1.252 3.590 1.00 0.00 H new ATOM 565 N SER A 36 12.740 0.075 5.985 1.00 0.00 N ATOM 566 CA SER A 36 13.900 0.833 5.530 1.00 0.00 C ATOM 567 C SER A 36 14.661 0.068 4.452 1.00 0.00 C ATOM 568 O SER A 36 14.836 -1.159 4.609 1.00 0.00 O ATOM 569 CB SER A 36 14.831 1.140 6.704 1.00 0.00 C ATOM 570 OG SER A 36 15.599 2.304 6.456 1.00 0.00 O ATOM 571 OXT SER A 36 15.072 0.700 3.456 1.00 0.00 O ATOM 0 H SER A 36 12.739 -0.136 6.983 1.00 0.00 H new ATOM 0 HA SER A 36 13.543 1.771 5.104 1.00 0.00 H new ATOM 0 HB2 SER A 36 14.243 1.275 7.612 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.495 0.293 6.877 1.00 0.00 H new ATOM 0 HG SER A 36 16.184 2.479 7.222 1.00 0.00 H new TER 577 SER A 36