USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 303 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 ALA N :NH3+ 129:sc= 0.0526 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -62:sc= 0.894 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0354 K(o=-0.035,f=-0.69) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.043 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.822 K(o=-0.82,f=-1.9!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -6! C(o=-6!,f=-14!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 27.520 -8.869 -2.972 1.00 0.00 N ATOM 2 CA ALA A 1 26.032 -8.955 -2.942 1.00 0.00 C ATOM 3 C ALA A 1 25.485 -7.979 -1.896 1.00 0.00 C ATOM 4 O ALA A 1 26.139 -7.697 -0.912 1.00 0.00 O ATOM 5 CB ALA A 1 25.611 -10.380 -2.578 1.00 0.00 C ATOM 0 H1 ALA A 1 27.925 -9.824 -2.891 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.825 -8.439 -3.868 1.00 0.00 H new ATOM 0 H3 ALA A 1 27.850 -8.285 -2.178 1.00 0.00 H new ATOM 0 HA ALA A 1 25.633 -8.697 -3.923 1.00 0.00 H new ATOM 0 HB1 ALA A 1 24.523 -10.444 -2.556 1.00 0.00 H new ATOM 0 HB2 ALA A 1 26.000 -11.076 -3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 1 26.009 -10.638 -1.597 1.00 0.00 H new ATOM 13 N PRO A 2 24.296 -7.491 -2.145 1.00 0.00 N ATOM 14 CA PRO A 2 23.624 -6.539 -1.242 1.00 0.00 C ATOM 15 C PRO A 2 23.047 -7.272 -0.027 1.00 0.00 C ATOM 16 O PRO A 2 22.069 -7.986 -0.128 1.00 0.00 O ATOM 17 CB PRO A 2 22.505 -5.948 -2.105 1.00 0.00 C ATOM 18 CG PRO A 2 22.232 -6.972 -3.231 1.00 0.00 C ATOM 19 CD PRO A 2 23.515 -7.845 -3.349 1.00 0.00 C ATOM 0 HA PRO A 2 24.296 -5.777 -0.847 1.00 0.00 H new ATOM 0 HB2 PRO A 2 21.607 -5.776 -1.511 1.00 0.00 H new ATOM 0 HB3 PRO A 2 22.803 -4.985 -2.520 1.00 0.00 H new ATOM 0 HG2 PRO A 2 21.364 -7.587 -2.995 1.00 0.00 H new ATOM 0 HG3 PRO A 2 22.018 -6.466 -4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 2 23.275 -8.908 -3.371 1.00 0.00 H new ATOM 0 HD3 PRO A 2 24.067 -7.624 -4.263 1.00 0.00 H new ATOM 27 N ASP A 3 23.645 -7.100 1.120 1.00 0.00 N ATOM 28 CA ASP A 3 23.131 -7.786 2.338 1.00 0.00 C ATOM 29 C ASP A 3 22.021 -6.947 2.967 1.00 0.00 C ATOM 30 O ASP A 3 21.731 -5.851 2.529 1.00 0.00 O ATOM 31 CB ASP A 3 24.269 -7.961 3.344 1.00 0.00 C ATOM 32 CG ASP A 3 23.876 -9.010 4.387 1.00 0.00 C ATOM 33 OD1 ASP A 3 23.989 -10.187 4.087 1.00 0.00 O ATOM 34 OD2 ASP A 3 23.468 -8.617 5.468 1.00 0.00 O ATOM 0 H ASP A 3 24.467 -6.514 1.266 1.00 0.00 H new ATOM 0 HA ASP A 3 22.735 -8.764 2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 3 25.179 -8.269 2.829 1.00 0.00 H new ATOM 0 HB3 ASP A 3 24.485 -7.011 3.833 1.00 0.00 H new ATOM 39 N VAL A 4 21.394 -7.456 3.989 1.00 0.00 N ATOM 40 CA VAL A 4 20.304 -6.705 4.649 1.00 0.00 C ATOM 41 C VAL A 4 20.882 -5.491 5.379 1.00 0.00 C ATOM 42 O VAL A 4 20.170 -4.574 5.738 1.00 0.00 O ATOM 43 CB VAL A 4 19.625 -7.632 5.648 1.00 0.00 C ATOM 44 CG1 VAL A 4 18.282 -7.043 6.050 1.00 0.00 C ATOM 45 CG2 VAL A 4 19.406 -9.002 5.002 1.00 0.00 C ATOM 0 H VAL A 4 21.596 -8.369 4.396 1.00 0.00 H new ATOM 0 HA VAL A 4 19.583 -6.357 3.909 1.00 0.00 H new ATOM 0 HB VAL A 4 20.255 -7.742 6.531 1.00 0.00 H new ATOM 0 HG11 VAL A 4 17.794 -7.705 6.765 1.00 0.00 H new ATOM 0 HG12 VAL A 4 18.436 -6.065 6.507 1.00 0.00 H new ATOM 0 HG13 VAL A 4 17.653 -6.936 5.167 1.00 0.00 H new ATOM 0 HG21 VAL A 4 18.920 -9.667 5.716 1.00 0.00 H new ATOM 0 HG22 VAL A 4 18.775 -8.892 4.120 1.00 0.00 H new ATOM 0 HG23 VAL A 4 20.367 -9.424 4.709 1.00 0.00 H new ATOM 55 N SER A 5 22.169 -5.475 5.598 1.00 0.00 N ATOM 56 CA SER A 5 22.788 -4.317 6.302 1.00 0.00 C ATOM 57 C SER A 5 23.180 -3.252 5.277 1.00 0.00 C ATOM 58 O SER A 5 24.221 -2.634 5.378 1.00 0.00 O ATOM 59 CB SER A 5 24.033 -4.783 7.058 1.00 0.00 C ATOM 60 OG SER A 5 23.718 -5.950 7.807 1.00 0.00 O ATOM 0 H SER A 5 22.817 -6.212 5.320 1.00 0.00 H new ATOM 0 HA SER A 5 22.073 -3.896 7.009 1.00 0.00 H new ATOM 0 HB2 SER A 5 24.841 -4.994 6.357 1.00 0.00 H new ATOM 0 HB3 SER A 5 24.385 -3.994 7.723 1.00 0.00 H new ATOM 0 HG SER A 5 24.514 -6.253 8.292 1.00 0.00 H new ATOM 66 N SER A 6 22.345 -3.035 4.296 1.00 0.00 N ATOM 67 CA SER A 6 22.642 -2.014 3.254 1.00 0.00 C ATOM 68 C SER A 6 21.815 -2.315 2.005 1.00 0.00 C ATOM 69 O SER A 6 22.277 -2.177 0.890 1.00 0.00 O ATOM 70 CB SER A 6 24.128 -2.047 2.899 1.00 0.00 C ATOM 71 OG SER A 6 24.330 -1.390 1.655 1.00 0.00 O ATOM 0 H SER A 6 21.461 -3.528 4.173 1.00 0.00 H new ATOM 0 HA SER A 6 22.389 -1.025 3.636 1.00 0.00 H new ATOM 0 HB2 SER A 6 24.711 -1.558 3.680 1.00 0.00 H new ATOM 0 HB3 SER A 6 24.476 -3.078 2.839 1.00 0.00 H new ATOM 0 HG SER A 6 23.838 -1.863 0.952 1.00 0.00 H new ATOM 77 N ALA A 7 20.593 -2.724 2.187 1.00 0.00 N ATOM 78 CA ALA A 7 19.727 -3.036 1.016 1.00 0.00 C ATOM 79 C ALA A 7 18.267 -2.755 1.375 1.00 0.00 C ATOM 80 O ALA A 7 17.355 -3.307 0.793 1.00 0.00 O ATOM 81 CB ALA A 7 19.886 -4.509 0.640 1.00 0.00 C ATOM 0 H ALA A 7 20.154 -2.857 3.098 1.00 0.00 H new ATOM 0 HA ALA A 7 20.021 -2.414 0.171 1.00 0.00 H new ATOM 0 HB1 ALA A 7 19.252 -4.736 -0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.927 -4.709 0.385 1.00 0.00 H new ATOM 0 HB3 ALA A 7 19.593 -5.134 1.484 1.00 0.00 H new ATOM 87 N LEU A 8 18.042 -1.898 2.331 1.00 0.00 N ATOM 88 CA LEU A 8 16.644 -1.576 2.731 1.00 0.00 C ATOM 89 C LEU A 8 16.250 -0.217 2.150 1.00 0.00 C ATOM 90 O LEU A 8 15.098 0.166 2.165 1.00 0.00 O ATOM 91 CB LEU A 8 16.548 -1.526 4.257 1.00 0.00 C ATOM 92 CG LEU A 8 16.709 -2.936 4.826 1.00 0.00 C ATOM 93 CD1 LEU A 8 17.012 -2.853 6.323 1.00 0.00 C ATOM 94 CD2 LEU A 8 15.412 -3.721 4.613 1.00 0.00 C ATOM 0 H LEU A 8 18.767 -1.406 2.853 1.00 0.00 H new ATOM 0 HA LEU A 8 15.970 -2.344 2.351 1.00 0.00 H new ATOM 0 HB2 LEU A 8 17.320 -0.870 4.659 1.00 0.00 H new ATOM 0 HB3 LEU A 8 15.587 -1.109 4.558 1.00 0.00 H new ATOM 0 HG LEU A 8 17.530 -3.441 4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 8 17.127 -3.859 6.727 1.00 0.00 H new ATOM 0 HD12 LEU A 8 17.934 -2.293 6.477 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.191 -2.348 6.833 1.00 0.00 H new ATOM 0 HD21 LEU A 8 15.525 -4.727 5.018 1.00 0.00 H new ATOM 0 HD22 LEU A 8 14.592 -3.214 5.122 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.194 -3.782 3.547 1.00 0.00 H new ATOM 106 N ASP A 9 17.201 0.514 1.635 1.00 0.00 N ATOM 107 CA ASP A 9 16.888 1.846 1.052 1.00 0.00 C ATOM 108 C ASP A 9 16.069 1.662 -0.227 1.00 0.00 C ATOM 109 O ASP A 9 15.322 2.531 -0.630 1.00 0.00 O ATOM 110 CB ASP A 9 18.195 2.561 0.723 1.00 0.00 C ATOM 111 CG ASP A 9 17.895 3.969 0.207 1.00 0.00 C ATOM 112 OD1 ASP A 9 16.862 4.505 0.572 1.00 0.00 O ATOM 113 OD2 ASP A 9 18.704 4.488 -0.545 1.00 0.00 O ATOM 0 H ASP A 9 18.184 0.244 1.594 1.00 0.00 H new ATOM 0 HA ASP A 9 16.313 2.437 1.765 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.825 2.615 1.611 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.750 1.998 -0.028 1.00 0.00 H new ATOM 118 N LYS A 10 16.206 0.534 -0.867 1.00 0.00 N ATOM 119 CA LYS A 10 15.439 0.286 -2.118 1.00 0.00 C ATOM 120 C LYS A 10 14.006 -0.104 -1.765 1.00 0.00 C ATOM 121 O LYS A 10 13.060 0.574 -2.113 1.00 0.00 O ATOM 122 CB LYS A 10 16.096 -0.857 -2.891 1.00 0.00 C ATOM 123 CG LYS A 10 16.969 -0.285 -4.010 1.00 0.00 C ATOM 124 CD LYS A 10 16.449 -0.773 -5.363 1.00 0.00 C ATOM 125 CE LYS A 10 17.612 -1.330 -6.187 1.00 0.00 C ATOM 126 NZ LYS A 10 18.021 -0.327 -7.210 1.00 0.00 N ATOM 0 H LYS A 10 16.818 -0.228 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 10 15.432 1.189 -2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.702 -1.464 -2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.332 -1.512 -3.311 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.956 0.804 -3.975 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.005 -0.596 -3.873 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.691 -1.543 -5.217 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.971 0.047 -5.898 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.454 -1.565 -5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.315 -2.260 -6.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.811 -0.705 -7.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.217 -0.124 -7.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.320 0.549 -6.737 1.00 0.00 H new ATOM 140 N LEU A 11 13.840 -1.200 -1.080 1.00 0.00 N ATOM 141 CA LEU A 11 12.476 -1.650 -0.702 1.00 0.00 C ATOM 142 C LEU A 11 11.729 -0.524 0.019 1.00 0.00 C ATOM 143 O LEU A 11 10.544 -0.341 -0.170 1.00 0.00 O ATOM 144 CB LEU A 11 12.601 -2.859 0.220 1.00 0.00 C ATOM 145 CG LEU A 11 11.215 -3.321 0.649 1.00 0.00 C ATOM 146 CD1 LEU A 11 11.064 -4.808 0.334 1.00 0.00 C ATOM 147 CD2 LEU A 11 11.055 -3.095 2.151 1.00 0.00 C ATOM 0 H LEU A 11 14.597 -1.806 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 11 11.916 -1.918 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.122 -3.667 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.196 -2.601 1.096 1.00 0.00 H new ATOM 0 HG LEU A 11 10.451 -2.757 0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.073 -5.146 0.639 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.188 -4.967 -0.737 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.823 -5.373 0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.064 -3.424 2.465 1.00 0.00 H new ATOM 0 HD22 LEU A 11 11.813 -3.665 2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.173 -2.035 2.374 1.00 0.00 H new ATOM 159 N LYS A 12 12.402 0.232 0.844 1.00 0.00 N ATOM 160 CA LYS A 12 11.708 1.338 1.561 1.00 0.00 C ATOM 161 C LYS A 12 10.947 2.190 0.547 1.00 0.00 C ATOM 162 O LYS A 12 9.842 2.633 0.794 1.00 0.00 O ATOM 163 CB LYS A 12 12.738 2.203 2.289 1.00 0.00 C ATOM 164 CG LYS A 12 12.040 3.413 2.913 1.00 0.00 C ATOM 165 CD LYS A 12 12.804 3.855 4.163 1.00 0.00 C ATOM 166 CE LYS A 12 12.975 5.375 4.146 1.00 0.00 C ATOM 167 NZ LYS A 12 11.823 6.012 4.844 1.00 0.00 N ATOM 0 H LYS A 12 13.396 0.132 1.051 1.00 0.00 H new ATOM 0 HA LYS A 12 11.011 0.924 2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.237 1.619 3.062 1.00 0.00 H new ATOM 0 HB3 LYS A 12 13.508 2.534 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.994 4.231 2.194 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.012 3.159 3.173 1.00 0.00 H new ATOM 0 HD2 LYS A 12 12.264 3.549 5.059 1.00 0.00 H new ATOM 0 HD3 LYS A 12 13.779 3.369 4.197 1.00 0.00 H new ATOM 0 HE2 LYS A 12 13.909 5.652 4.635 1.00 0.00 H new ATOM 0 HE3 LYS A 12 13.035 5.734 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.939 7.045 4.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.939 5.757 4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.786 5.678 5.828 1.00 0.00 H new ATOM 181 N GLU A 13 11.528 2.414 -0.597 1.00 0.00 N ATOM 182 CA GLU A 13 10.842 3.228 -1.637 1.00 0.00 C ATOM 183 C GLU A 13 9.685 2.417 -2.226 1.00 0.00 C ATOM 184 O GLU A 13 8.671 2.958 -2.619 1.00 0.00 O ATOM 185 CB GLU A 13 11.835 3.579 -2.748 1.00 0.00 C ATOM 186 CG GLU A 13 11.279 4.733 -3.584 1.00 0.00 C ATOM 187 CD GLU A 13 11.955 4.741 -4.956 1.00 0.00 C ATOM 188 OE1 GLU A 13 11.554 3.953 -5.797 1.00 0.00 O ATOM 189 OE2 GLU A 13 12.861 5.537 -5.144 1.00 0.00 O ATOM 0 H GLU A 13 12.451 2.067 -0.857 1.00 0.00 H new ATOM 0 HA GLU A 13 10.459 4.146 -1.191 1.00 0.00 H new ATOM 0 HB2 GLU A 13 12.796 3.859 -2.316 1.00 0.00 H new ATOM 0 HB3 GLU A 13 12.011 2.709 -3.381 1.00 0.00 H new ATOM 0 HG2 GLU A 13 10.200 4.626 -3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 13 11.453 5.681 -3.076 1.00 0.00 H new ATOM 196 N PHE A 14 9.833 1.121 -2.293 1.00 0.00 N ATOM 197 CA PHE A 14 8.748 0.272 -2.859 1.00 0.00 C ATOM 198 C PHE A 14 7.496 0.377 -1.986 1.00 0.00 C ATOM 199 O PHE A 14 6.389 0.459 -2.480 1.00 0.00 O ATOM 200 CB PHE A 14 9.211 -1.185 -2.910 1.00 0.00 C ATOM 201 CG PHE A 14 8.137 -2.032 -3.550 1.00 0.00 C ATOM 202 CD1 PHE A 14 7.551 -1.627 -4.756 1.00 0.00 C ATOM 203 CD2 PHE A 14 7.727 -3.222 -2.938 1.00 0.00 C ATOM 204 CE1 PHE A 14 6.555 -2.412 -5.348 1.00 0.00 C ATOM 205 CE2 PHE A 14 6.731 -4.007 -3.531 1.00 0.00 C ATOM 206 CZ PHE A 14 6.145 -3.602 -4.736 1.00 0.00 C ATOM 0 H PHE A 14 10.661 0.614 -1.979 1.00 0.00 H new ATOM 0 HA PHE A 14 8.514 0.617 -3.866 1.00 0.00 H new ATOM 0 HB2 PHE A 14 10.138 -1.264 -3.478 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.422 -1.546 -1.904 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.868 -0.709 -5.229 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.179 -3.535 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 14 6.103 -2.099 -6.278 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.415 -4.925 -3.059 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.377 -4.208 -5.193 1.00 0.00 H new ATOM 216 N GLY A 15 7.661 0.378 -0.693 1.00 0.00 N ATOM 217 CA GLY A 15 6.480 0.482 0.209 1.00 0.00 C ATOM 218 C GLY A 15 6.085 1.952 0.352 1.00 0.00 C ATOM 219 O GLY A 15 5.209 2.303 1.117 1.00 0.00 O ATOM 0 H GLY A 15 8.563 0.311 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.647 -0.093 -0.195 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.715 0.059 1.186 1.00 0.00 H new ATOM 223 N ASN A 16 6.740 2.814 -0.373 1.00 0.00 N ATOM 224 CA ASN A 16 6.432 4.259 -0.291 1.00 0.00 C ATOM 225 C ASN A 16 5.544 4.672 -1.470 1.00 0.00 C ATOM 226 O ASN A 16 4.454 5.175 -1.292 1.00 0.00 O ATOM 227 CB ASN A 16 7.747 5.032 -0.343 1.00 0.00 C ATOM 228 CG ASN A 16 7.527 6.460 0.158 1.00 0.00 C ATOM 229 OD1 ASN A 16 6.878 6.671 1.164 1.00 0.00 O ATOM 230 ND2 ASN A 16 8.043 7.458 -0.505 1.00 0.00 N ATOM 0 H ASN A 16 7.485 2.571 -1.026 1.00 0.00 H new ATOM 0 HA ASN A 16 5.902 4.476 0.637 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.498 4.533 0.270 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.129 5.049 -1.364 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.902 8.414 -0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.588 7.282 -1.349 1.00 0.00 H new ATOM 237 N THR A 17 6.010 4.470 -2.672 1.00 0.00 N ATOM 238 CA THR A 17 5.209 4.851 -3.870 1.00 0.00 C ATOM 239 C THR A 17 3.874 4.081 -3.876 1.00 0.00 C ATOM 240 O THR A 17 3.169 4.071 -2.888 1.00 0.00 O ATOM 241 CB THR A 17 6.040 4.543 -5.124 1.00 0.00 C ATOM 242 OG1 THR A 17 5.360 5.015 -6.279 1.00 0.00 O ATOM 243 CG2 THR A 17 6.275 3.034 -5.233 1.00 0.00 C ATOM 0 H THR A 17 6.918 4.054 -2.877 1.00 0.00 H new ATOM 0 HA THR A 17 4.973 5.915 -3.851 1.00 0.00 H new ATOM 0 HB THR A 17 7.004 5.047 -5.049 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.894 4.818 -7.077 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.865 2.821 -6.124 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.811 2.685 -4.351 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.316 2.520 -5.301 1.00 0.00 H new ATOM 251 N LEU A 18 3.522 3.464 -4.983 1.00 0.00 N ATOM 252 CA LEU A 18 2.236 2.702 -5.094 1.00 0.00 C ATOM 253 C LEU A 18 1.732 2.232 -3.724 1.00 0.00 C ATOM 254 O LEU A 18 0.564 2.322 -3.438 1.00 0.00 O ATOM 255 CB LEU A 18 2.466 1.486 -5.998 1.00 0.00 C ATOM 256 CG LEU A 18 1.291 0.513 -5.874 1.00 0.00 C ATOM 257 CD1 LEU A 18 1.190 -0.330 -7.146 1.00 0.00 C ATOM 258 CD2 LEU A 18 1.517 -0.406 -4.672 1.00 0.00 C ATOM 0 H LEU A 18 4.087 3.458 -5.832 1.00 0.00 H new ATOM 0 HA LEU A 18 1.478 3.362 -5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.575 1.808 -7.034 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.394 0.986 -5.720 1.00 0.00 H new ATOM 0 HG LEU A 18 0.367 1.075 -5.736 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.353 -1.023 -7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.031 0.323 -8.004 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.114 -0.892 -7.284 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.681 -1.100 -4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.441 -0.967 -4.812 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.590 0.193 -3.764 1.00 0.00 H new ATOM 270 N GLU A 19 2.589 1.725 -2.881 1.00 0.00 N ATOM 271 CA GLU A 19 2.121 1.250 -1.541 1.00 0.00 C ATOM 272 C GLU A 19 1.238 2.312 -0.882 1.00 0.00 C ATOM 273 O GLU A 19 0.054 2.118 -0.696 1.00 0.00 O ATOM 274 CB GLU A 19 3.327 0.971 -0.645 1.00 0.00 C ATOM 275 CG GLU A 19 2.992 -0.174 0.312 1.00 0.00 C ATOM 276 CD GLU A 19 4.018 -0.211 1.446 1.00 0.00 C ATOM 277 OE1 GLU A 19 3.974 0.670 2.289 1.00 0.00 O ATOM 278 OE2 GLU A 19 4.831 -1.121 1.453 1.00 0.00 O ATOM 0 H GLU A 19 3.588 1.618 -3.057 1.00 0.00 H new ATOM 0 HA GLU A 19 1.542 0.336 -1.675 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.193 0.710 -1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.591 1.866 -0.081 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.990 -0.040 0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.994 -1.123 -0.225 1.00 0.00 H new ATOM 285 N ASP A 20 1.802 3.428 -0.517 1.00 0.00 N ATOM 286 CA ASP A 20 0.985 4.493 0.135 1.00 0.00 C ATOM 287 C ASP A 20 -0.302 4.698 -0.665 1.00 0.00 C ATOM 288 O ASP A 20 -1.322 5.094 -0.137 1.00 0.00 O ATOM 289 CB ASP A 20 1.777 5.801 0.169 1.00 0.00 C ATOM 290 CG ASP A 20 1.685 6.419 1.565 1.00 0.00 C ATOM 291 OD1 ASP A 20 0.796 6.031 2.305 1.00 0.00 O ATOM 292 OD2 ASP A 20 2.505 7.269 1.870 1.00 0.00 O ATOM 0 H ASP A 20 2.790 3.651 -0.640 1.00 0.00 H new ATOM 0 HA ASP A 20 0.742 4.193 1.154 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.819 5.614 -0.089 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.384 6.495 -0.574 1.00 0.00 H new ATOM 297 N LYS A 21 -0.256 4.424 -1.937 1.00 0.00 N ATOM 298 CA LYS A 21 -1.470 4.591 -2.789 1.00 0.00 C ATOM 299 C LYS A 21 -2.494 3.518 -2.418 1.00 0.00 C ATOM 300 O LYS A 21 -3.666 3.790 -2.248 1.00 0.00 O ATOM 301 CB LYS A 21 -1.082 4.449 -4.266 1.00 0.00 C ATOM 302 CG LYS A 21 -2.235 4.937 -5.147 1.00 0.00 C ATOM 303 CD LYS A 21 -1.860 6.276 -5.784 1.00 0.00 C ATOM 304 CE LYS A 21 -3.080 6.861 -6.497 1.00 0.00 C ATOM 305 NZ LYS A 21 -3.044 6.478 -7.937 1.00 0.00 N ATOM 0 H LYS A 21 0.573 4.090 -2.428 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.902 5.578 -2.626 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.182 5.028 -4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.852 3.408 -4.494 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.451 4.201 -5.922 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.141 5.047 -4.551 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.506 6.968 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.043 6.138 -6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.996 6.493 -6.035 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.087 7.947 -6.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -3.873 6.875 -8.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.176 6.849 -8.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.057 5.441 -8.021 1.00 0.00 H new ATOM 319 N ALA A 22 -2.051 2.304 -2.277 1.00 0.00 N ATOM 320 CA ALA A 22 -2.972 1.200 -1.902 1.00 0.00 C ATOM 321 C ALA A 22 -3.712 1.596 -0.630 1.00 0.00 C ATOM 322 O ALA A 22 -4.913 1.443 -0.520 1.00 0.00 O ATOM 323 CB ALA A 22 -2.155 -0.071 -1.653 1.00 0.00 C ATOM 0 H ALA A 22 -1.078 2.026 -2.407 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.689 1.014 -2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.825 -0.886 -1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.612 -0.338 -2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.446 0.105 -0.844 1.00 0.00 H new ATOM 329 N TRP A 23 -3.004 2.123 0.327 1.00 0.00 N ATOM 330 CA TRP A 23 -3.642 2.552 1.578 1.00 0.00 C ATOM 331 C TRP A 23 -4.549 3.743 1.274 1.00 0.00 C ATOM 332 O TRP A 23 -5.587 3.923 1.880 1.00 0.00 O ATOM 333 CB TRP A 23 -2.539 2.965 2.538 1.00 0.00 C ATOM 334 CG TRP A 23 -2.426 1.958 3.629 1.00 0.00 C ATOM 335 CD1 TRP A 23 -1.611 0.881 3.611 1.00 0.00 C ATOM 336 CD2 TRP A 23 -3.138 1.917 4.888 1.00 0.00 C ATOM 337 NE1 TRP A 23 -1.779 0.179 4.793 1.00 0.00 N ATOM 338 CE2 TRP A 23 -2.713 0.782 5.614 1.00 0.00 C ATOM 339 CE3 TRP A 23 -4.103 2.753 5.460 1.00 0.00 C ATOM 340 CZ2 TRP A 23 -3.234 0.487 6.875 1.00 0.00 C ATOM 341 CZ3 TRP A 23 -4.633 2.464 6.729 1.00 0.00 C ATOM 342 CH2 TRP A 23 -4.198 1.332 7.435 1.00 0.00 C ATOM 0 H TRP A 23 -1.996 2.273 0.285 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.238 1.753 2.019 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.591 3.048 2.006 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.756 3.948 2.957 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.940 0.612 2.809 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.276 -0.677 5.028 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.443 3.626 4.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.896 -0.386 7.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.378 3.115 7.162 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.607 1.113 8.410 1.00 0.00 H new ATOM 353 N GLU A 24 -4.164 4.549 0.322 1.00 0.00 N ATOM 354 CA GLU A 24 -4.995 5.720 -0.050 1.00 0.00 C ATOM 355 C GLU A 24 -6.322 5.219 -0.616 1.00 0.00 C ATOM 356 O GLU A 24 -7.322 5.909 -0.599 1.00 0.00 O ATOM 357 CB GLU A 24 -4.262 6.534 -1.112 1.00 0.00 C ATOM 358 CG GLU A 24 -5.063 7.796 -1.437 1.00 0.00 C ATOM 359 CD GLU A 24 -6.015 7.511 -2.600 1.00 0.00 C ATOM 360 OE1 GLU A 24 -5.633 6.757 -3.480 1.00 0.00 O ATOM 361 OE2 GLU A 24 -7.109 8.050 -2.590 1.00 0.00 O ATOM 0 H GLU A 24 -3.303 4.442 -0.215 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.179 6.345 0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.268 6.804 -0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.126 5.936 -2.013 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.627 8.117 -0.561 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -4.388 8.611 -1.697 1.00 0.00 H new ATOM 368 N VAL A 25 -6.333 4.013 -1.116 1.00 0.00 N ATOM 369 CA VAL A 25 -7.579 3.445 -1.685 1.00 0.00 C ATOM 370 C VAL A 25 -8.475 2.966 -0.542 1.00 0.00 C ATOM 371 O VAL A 25 -9.681 2.899 -0.671 1.00 0.00 O ATOM 372 CB VAL A 25 -7.206 2.274 -2.600 1.00 0.00 C ATOM 373 CG1 VAL A 25 -8.404 1.343 -2.778 1.00 0.00 C ATOM 374 CG2 VAL A 25 -6.778 2.815 -3.966 1.00 0.00 C ATOM 0 H VAL A 25 -5.522 3.395 -1.153 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.118 4.196 -2.263 1.00 0.00 H new ATOM 0 HB VAL A 25 -6.386 1.716 -2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.127 0.515 -3.430 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.710 0.954 -1.807 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.231 1.895 -3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.512 1.984 -4.619 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.601 3.376 -4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.916 3.471 -3.844 1.00 0.00 H new ATOM 384 N ILE A 26 -7.895 2.640 0.577 1.00 0.00 N ATOM 385 CA ILE A 26 -8.713 2.180 1.727 1.00 0.00 C ATOM 386 C ILE A 26 -9.649 3.310 2.147 1.00 0.00 C ATOM 387 O ILE A 26 -10.638 3.098 2.816 1.00 0.00 O ATOM 388 CB ILE A 26 -7.795 1.823 2.890 1.00 0.00 C ATOM 389 CG1 ILE A 26 -6.873 0.684 2.464 1.00 0.00 C ATOM 390 CG2 ILE A 26 -8.632 1.381 4.091 1.00 0.00 C ATOM 391 CD1 ILE A 26 -5.686 0.612 3.422 1.00 0.00 C ATOM 0 H ILE A 26 -6.889 2.673 0.744 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.294 1.302 1.444 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.202 2.694 3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.417 -0.261 2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.523 0.846 1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -7.972 1.127 4.920 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.295 2.192 4.391 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -9.226 0.508 3.819 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.025 -0.201 3.121 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.139 1.554 3.395 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.046 0.431 4.435 1.00 0.00 H new ATOM 403 N ASN A 27 -9.335 4.515 1.757 1.00 0.00 N ATOM 404 CA ASN A 27 -10.199 5.671 2.127 1.00 0.00 C ATOM 405 C ASN A 27 -11.286 5.859 1.066 1.00 0.00 C ATOM 406 O ASN A 27 -12.314 6.456 1.318 1.00 0.00 O ATOM 407 CB ASN A 27 -9.346 6.939 2.214 1.00 0.00 C ATOM 408 CG ASN A 27 -10.187 8.083 2.781 1.00 0.00 C ATOM 409 OD1 ASN A 27 -11.119 8.538 2.148 1.00 0.00 O ATOM 410 ND2 ASN A 27 -9.896 8.572 3.955 1.00 0.00 N ATOM 0 H ASN A 27 -8.515 4.749 1.197 1.00 0.00 H new ATOM 0 HA ASN A 27 -10.665 5.480 3.093 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.478 6.763 2.849 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -8.970 7.205 1.226 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.451 9.336 4.341 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.114 8.190 4.487 1.00 0.00 H new ATOM 417 N ARG A 28 -11.074 5.349 -0.117 1.00 0.00 N ATOM 418 CA ARG A 28 -12.106 5.496 -1.183 1.00 0.00 C ATOM 419 C ARG A 28 -13.037 4.286 -1.139 1.00 0.00 C ATOM 420 O ARG A 28 -14.122 4.296 -1.686 1.00 0.00 O ATOM 421 CB ARG A 28 -11.430 5.573 -2.556 1.00 0.00 C ATOM 422 CG ARG A 28 -10.853 4.202 -2.931 1.00 0.00 C ATOM 423 CD ARG A 28 -11.402 3.769 -4.293 1.00 0.00 C ATOM 424 NE ARG A 28 -12.878 3.627 -4.202 1.00 0.00 N ATOM 425 CZ ARG A 28 -13.485 2.667 -4.845 1.00 0.00 C ATOM 426 NH1 ARG A 28 -12.949 1.478 -4.901 1.00 0.00 N ATOM 427 NH2 ARG A 28 -14.626 2.897 -5.434 1.00 0.00 N ATOM 0 H ARG A 28 -10.234 4.839 -0.391 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.676 6.410 -1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -12.151 5.892 -3.309 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -10.636 6.319 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.765 4.251 -2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.115 3.466 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -11.142 4.505 -5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.952 2.824 -4.596 1.00 0.00 H new ATOM 0 HE ARG A 28 -13.418 4.281 -3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.056 1.299 -4.442 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.423 0.728 -5.404 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -15.043 3.827 -5.392 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.101 2.147 -5.937 1.00 0.00 H new ATOM 441 N ILE A 29 -12.608 3.240 -0.492 1.00 0.00 N ATOM 442 CA ILE A 29 -13.440 2.011 -0.400 1.00 0.00 C ATOM 443 C ILE A 29 -14.019 1.895 1.009 1.00 0.00 C ATOM 444 O ILE A 29 -15.109 1.397 1.210 1.00 0.00 O ATOM 445 CB ILE A 29 -12.550 0.802 -0.682 1.00 0.00 C ATOM 446 CG1 ILE A 29 -12.238 0.745 -2.177 1.00 0.00 C ATOM 447 CG2 ILE A 29 -13.269 -0.480 -0.261 1.00 0.00 C ATOM 448 CD1 ILE A 29 -10.992 -0.113 -2.407 1.00 0.00 C ATOM 0 H ILE A 29 -11.706 3.184 -0.018 1.00 0.00 H new ATOM 0 HA ILE A 29 -14.255 2.055 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 29 -11.623 0.894 -0.116 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.085 0.327 -2.720 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.076 1.751 -2.564 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.630 -1.339 -0.464 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -13.493 -0.438 0.805 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -14.198 -0.578 -0.823 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.770 -0.153 -3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.146 0.324 -1.876 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.171 -1.122 -2.035 1.00 0.00 H new ATOM 460 N LYS A 30 -13.284 2.341 1.985 1.00 0.00 N ATOM 461 CA LYS A 30 -13.766 2.252 3.392 1.00 0.00 C ATOM 462 C LYS A 30 -14.922 3.227 3.609 1.00 0.00 C ATOM 463 O LYS A 30 -15.835 2.958 4.364 1.00 0.00 O ATOM 464 CB LYS A 30 -12.625 2.595 4.351 1.00 0.00 C ATOM 465 CG LYS A 30 -13.126 2.513 5.794 1.00 0.00 C ATOM 466 CD LYS A 30 -13.350 1.048 6.174 1.00 0.00 C ATOM 467 CE LYS A 30 -12.983 0.840 7.644 1.00 0.00 C ATOM 468 NZ LYS A 30 -11.711 0.068 7.735 1.00 0.00 N ATOM 0 H LYS A 30 -12.364 2.766 1.870 1.00 0.00 H new ATOM 0 HA LYS A 30 -14.111 1.236 3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.793 1.906 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -12.249 3.597 4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.401 2.968 6.468 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -14.055 3.073 5.900 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.391 0.773 6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.743 0.400 5.542 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.872 1.803 8.142 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.782 0.306 8.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.461 -0.073 8.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.832 -0.856 7.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.951 0.595 7.260 1.00 0.00 H new ATOM 482 N GLN A 31 -14.900 4.356 2.955 1.00 0.00 N ATOM 483 CA GLN A 31 -16.017 5.323 3.136 1.00 0.00 C ATOM 484 C GLN A 31 -17.298 4.672 2.614 1.00 0.00 C ATOM 485 O GLN A 31 -18.373 4.873 3.143 1.00 0.00 O ATOM 486 CB GLN A 31 -15.715 6.629 2.379 1.00 0.00 C ATOM 487 CG GLN A 31 -16.224 6.553 0.934 1.00 0.00 C ATOM 488 CD GLN A 31 -17.726 6.843 0.903 1.00 0.00 C ATOM 489 OE1 GLN A 31 -18.526 5.945 0.727 1.00 0.00 O ATOM 490 NE2 GLN A 31 -18.146 8.067 1.067 1.00 0.00 N ATOM 0 H GLN A 31 -14.165 4.648 2.310 1.00 0.00 H new ATOM 0 HA GLN A 31 -16.137 5.574 4.190 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -16.186 7.468 2.891 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -14.641 6.816 2.381 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.692 7.272 0.312 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -16.026 5.565 0.519 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -17.475 8.821 1.215 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -19.145 8.270 1.048 1.00 0.00 H new ATOM 499 N SER A 32 -17.180 3.875 1.588 1.00 0.00 N ATOM 500 CA SER A 32 -18.380 3.186 1.040 1.00 0.00 C ATOM 501 C SER A 32 -18.730 2.015 1.959 1.00 0.00 C ATOM 502 O SER A 32 -19.810 1.463 1.901 1.00 0.00 O ATOM 503 CB SER A 32 -18.076 2.663 -0.365 1.00 0.00 C ATOM 504 OG SER A 32 -19.270 2.158 -0.947 1.00 0.00 O ATOM 0 H SER A 32 -16.304 3.672 1.106 1.00 0.00 H new ATOM 0 HA SER A 32 -19.217 3.882 0.985 1.00 0.00 H new ATOM 0 HB2 SER A 32 -17.667 3.463 -0.982 1.00 0.00 H new ATOM 0 HB3 SER A 32 -17.321 1.878 -0.318 1.00 0.00 H new ATOM 0 HG SER A 32 -19.079 1.824 -1.848 1.00 0.00 H new ATOM 510 N GLU A 33 -17.811 1.640 2.810 1.00 0.00 N ATOM 511 CA GLU A 33 -18.059 0.512 3.750 1.00 0.00 C ATOM 512 C GLU A 33 -17.853 -0.820 3.027 1.00 0.00 C ATOM 513 O GLU A 33 -17.984 -1.871 3.620 1.00 0.00 O ATOM 514 CB GLU A 33 -19.490 0.591 4.287 1.00 0.00 C ATOM 515 CG GLU A 33 -19.851 2.050 4.570 1.00 0.00 C ATOM 516 CD GLU A 33 -20.890 2.112 5.691 1.00 0.00 C ATOM 517 OE1 GLU A 33 -22.057 1.907 5.401 1.00 0.00 O ATOM 518 OE2 GLU A 33 -20.501 2.363 6.819 1.00 0.00 O ATOM 0 H GLU A 33 -16.891 2.073 2.893 1.00 0.00 H new ATOM 0 HA GLU A 33 -17.359 0.580 4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -20.185 0.168 3.562 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -19.581 -0.000 5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -18.959 2.607 4.856 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -20.245 2.519 3.669 1.00 0.00 H new ATOM 525 N PHE A 34 -17.504 -0.767 1.760 1.00 0.00 N ATOM 526 CA PHE A 34 -17.251 -2.001 0.961 1.00 0.00 C ATOM 527 C PHE A 34 -17.973 -3.215 1.573 1.00 0.00 C ATOM 528 O PHE A 34 -17.347 -4.163 2.003 1.00 0.00 O ATOM 529 CB PHE A 34 -15.742 -2.215 0.933 1.00 0.00 C ATOM 530 CG PHE A 34 -15.408 -3.621 0.500 1.00 0.00 C ATOM 531 CD1 PHE A 34 -15.702 -4.039 -0.802 1.00 0.00 C ATOM 532 CD2 PHE A 34 -14.806 -4.506 1.401 1.00 0.00 C ATOM 533 CE1 PHE A 34 -15.393 -5.344 -1.205 1.00 0.00 C ATOM 534 CE2 PHE A 34 -14.496 -5.811 1.000 1.00 0.00 C ATOM 535 CZ PHE A 34 -14.790 -6.230 -0.304 1.00 0.00 C ATOM 0 H PHE A 34 -17.383 0.102 1.240 1.00 0.00 H new ATOM 0 HA PHE A 34 -17.640 -1.888 -0.051 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.282 -1.501 0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.325 -2.026 1.922 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -16.167 -3.355 -1.497 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.580 -4.182 2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -15.620 -5.667 -2.210 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -14.031 -6.494 1.695 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.552 -7.237 -0.614 1.00 0.00 H new ATOM 545 N PRO A 35 -19.280 -3.139 1.602 1.00 0.00 N ATOM 546 CA PRO A 35 -20.124 -4.210 2.159 1.00 0.00 C ATOM 547 C PRO A 35 -20.274 -5.351 1.149 1.00 0.00 C ATOM 548 O PRO A 35 -20.645 -6.455 1.495 1.00 0.00 O ATOM 549 CB PRO A 35 -21.466 -3.517 2.405 1.00 0.00 C ATOM 550 CG PRO A 35 -21.500 -2.283 1.472 1.00 0.00 C ATOM 551 CD PRO A 35 -20.039 -1.978 1.088 1.00 0.00 C ATOM 0 HA PRO A 35 -19.710 -4.658 3.062 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -22.296 -4.190 2.189 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -21.562 -3.217 3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -22.099 -2.485 0.584 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -21.954 -1.430 1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -19.924 -1.873 0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.695 -1.046 1.537 1.00 0.00 H new ATOM 559 N ALA A 36 -19.990 -5.094 -0.099 1.00 0.00 N ATOM 560 CA ALA A 36 -20.117 -6.163 -1.128 1.00 0.00 C ATOM 561 C ALA A 36 -21.597 -6.480 -1.353 1.00 0.00 C ATOM 562 O ALA A 36 -22.228 -7.143 -0.554 1.00 0.00 O ATOM 563 CB ALA A 36 -19.393 -7.422 -0.647 1.00 0.00 C ATOM 0 H ALA A 36 -19.675 -4.189 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 36 -19.672 -5.823 -2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -19.486 -8.205 -1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -18.339 -7.196 -0.486 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.838 -7.763 0.288 1.00 0.00 H new ATOM 569 N LYS A 37 -22.156 -6.012 -2.435 1.00 0.00 N ATOM 570 CA LYS A 37 -23.591 -6.284 -2.712 1.00 0.00 C ATOM 571 C LYS A 37 -23.844 -7.793 -2.665 1.00 0.00 C ATOM 572 O LYS A 37 -23.548 -8.512 -3.598 1.00 0.00 O ATOM 573 CB LYS A 37 -23.940 -5.750 -4.100 1.00 0.00 C ATOM 574 CG LYS A 37 -25.398 -6.079 -4.426 1.00 0.00 C ATOM 575 CD LYS A 37 -26.243 -4.807 -4.325 1.00 0.00 C ATOM 576 CE LYS A 37 -27.596 -5.038 -5.002 1.00 0.00 C ATOM 577 NZ LYS A 37 -27.882 -3.912 -5.935 1.00 0.00 N ATOM 0 H LYS A 37 -21.678 -5.451 -3.140 1.00 0.00 H new ATOM 0 HA LYS A 37 -24.211 -5.793 -1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -23.783 -4.672 -4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -23.281 -6.193 -4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -25.472 -6.499 -5.429 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -25.775 -6.834 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -26.389 -4.537 -3.279 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -25.724 -3.974 -4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -27.586 -5.982 -5.547 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -28.383 -5.111 -4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -28.801 -4.068 -6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -27.908 -3.019 -5.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -27.136 -3.862 -6.658 1.00 0.00 H new ATOM 591 N THR A 38 -24.391 -8.278 -1.584 1.00 0.00 N ATOM 592 CA THR A 38 -24.663 -9.739 -1.477 1.00 0.00 C ATOM 593 C THR A 38 -25.603 -10.166 -2.607 1.00 0.00 C ATOM 594 O THR A 38 -26.258 -9.301 -3.165 1.00 0.00 O ATOM 595 CB THR A 38 -25.319 -10.039 -0.127 1.00 0.00 C ATOM 596 OG1 THR A 38 -25.049 -8.975 0.775 1.00 0.00 O ATOM 597 CG2 THR A 38 -24.757 -11.344 0.437 1.00 0.00 C ATOM 598 OXT THR A 38 -25.651 -11.351 -2.894 1.00 0.00 O ATOM 0 H THR A 38 -24.661 -7.725 -0.770 1.00 0.00 H new ATOM 0 HA THR A 38 -23.726 -10.290 -1.555 1.00 0.00 H new ATOM 0 HB THR A 38 -26.396 -10.139 -0.260 1.00 0.00 H new ATOM 0 HG1 THR A 38 -25.470 -9.164 1.640 1.00 0.00 H new ATOM 0 HG21 THR A 38 -25.225 -11.556 1.398 1.00 0.00 H new ATOM 0 HG22 THR A 38 -24.965 -12.159 -0.256 1.00 0.00 H new ATOM 0 HG23 THR A 38 -23.680 -11.248 0.571 1.00 0.00 H new TER 606 THR A 38