USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 360 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 GLY N :NH3+ 131:sc= 0.0201 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 153:sc= -0.35 (180deg=-1.2!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= -0.0502 (180deg=-0.31) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.248 USER MOD Single : A 29 HIS : no HD1:sc= -3.85! C(o=-3.9!,f=-6.9!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= -9.76! C(o=-9.8!,f=-9.8!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.304 1.245 6.430 1.00 0.00 N ATOM 2 CA GLY A 1 -29.447 0.016 7.259 1.00 0.00 C ATOM 3 C GLY A 1 -28.115 -0.502 7.761 1.00 0.00 C ATOM 4 O GLY A 1 -27.084 -0.316 7.113 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.842 1.133 5.547 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.670 2.064 6.957 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.300 1.398 6.207 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -30.095 0.228 8.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.937 -0.760 6.671 1.00 0.00 H new ATOM 10 N LYS A 2 -28.135 -1.154 8.919 1.00 0.00 N ATOM 11 CA LYS A 2 -26.918 -1.700 9.509 1.00 0.00 C ATOM 12 C LYS A 2 -25.931 -0.587 9.846 1.00 0.00 C ATOM 13 O LYS A 2 -26.138 0.570 9.479 1.00 0.00 O ATOM 14 CB LYS A 2 -26.270 -2.700 8.550 1.00 0.00 C ATOM 15 CG LYS A 2 -27.172 -3.868 8.189 1.00 0.00 C ATOM 16 CD LYS A 2 -26.364 -5.075 7.737 1.00 0.00 C ATOM 17 CE LYS A 2 -26.512 -5.314 6.244 1.00 0.00 C ATOM 18 NZ LYS A 2 -26.313 -6.747 5.890 1.00 0.00 N ATOM 0 H LYS A 2 -28.980 -1.317 9.467 1.00 0.00 H new ATOM 0 HA LYS A 2 -27.187 -2.213 10.432 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -25.980 -2.180 7.637 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -25.356 -3.084 9.002 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -27.782 -4.139 9.051 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -27.857 -3.569 7.395 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -25.312 -4.922 7.980 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -26.692 -5.960 8.283 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -27.503 -4.994 5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -25.788 -4.703 5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -26.422 -6.869 4.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.358 -7.046 6.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -27.020 -7.328 6.385 1.00 0.00 H new ATOM 32 N ILE A 3 -24.858 -0.941 10.545 1.00 0.00 N ATOM 33 CA ILE A 3 -23.844 0.035 10.925 1.00 0.00 C ATOM 34 C ILE A 3 -22.619 -0.067 10.022 1.00 0.00 C ATOM 35 O ILE A 3 -21.999 -1.124 9.915 1.00 0.00 O ATOM 36 CB ILE A 3 -23.405 -0.146 12.390 1.00 0.00 C ATOM 37 CG1 ILE A 3 -24.586 0.088 13.333 1.00 0.00 C ATOM 38 CG2 ILE A 3 -22.260 0.800 12.718 1.00 0.00 C ATOM 39 CD1 ILE A 3 -24.932 1.551 13.519 1.00 0.00 C ATOM 0 H ILE A 3 -24.669 -1.893 10.859 1.00 0.00 H new ATOM 0 HA ILE A 3 -24.297 1.020 10.811 1.00 0.00 H new ATOM 0 HB ILE A 3 -23.056 -1.169 12.526 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -25.459 -0.437 12.946 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.356 -0.349 14.305 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.960 0.661 13.757 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -21.414 0.588 12.064 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -22.585 1.830 12.569 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -25.778 1.641 14.200 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -24.074 2.078 13.936 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -25.193 1.988 12.555 1.00 0.00 H new ATOM 51 N PRO A 4 -22.257 1.042 9.359 1.00 0.00 N ATOM 52 CA PRO A 4 -21.101 1.083 8.458 1.00 0.00 C ATOM 53 C PRO A 4 -19.779 0.997 9.212 1.00 0.00 C ATOM 54 O PRO A 4 -19.016 1.962 9.256 1.00 0.00 O ATOM 55 CB PRO A 4 -21.237 2.444 7.772 1.00 0.00 C ATOM 56 CG PRO A 4 -22.000 3.278 8.743 1.00 0.00 C ATOM 57 CD PRO A 4 -22.947 2.341 9.436 1.00 0.00 C ATOM 0 HA PRO A 4 -21.090 0.241 7.766 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -20.261 2.879 7.557 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -21.765 2.358 6.822 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -21.330 3.756 9.458 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.542 4.074 8.233 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -23.126 2.641 10.469 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -23.917 2.311 8.940 1.00 0.00 H new ATOM 65 N VAL A 5 -19.515 -0.162 9.806 1.00 0.00 N ATOM 66 CA VAL A 5 -18.284 -0.365 10.558 1.00 0.00 C ATOM 67 C VAL A 5 -17.103 -0.582 9.626 1.00 0.00 C ATOM 68 O VAL A 5 -15.971 -0.224 9.948 1.00 0.00 O ATOM 69 CB VAL A 5 -18.399 -1.564 11.518 1.00 0.00 C ATOM 70 CG1 VAL A 5 -17.220 -1.594 12.479 1.00 0.00 C ATOM 71 CG2 VAL A 5 -19.715 -1.513 12.278 1.00 0.00 C ATOM 0 H VAL A 5 -20.135 -0.972 9.781 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.119 0.539 11.143 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.381 -2.481 10.930 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -17.319 -2.448 13.149 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.292 -1.682 11.914 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -17.203 -0.674 13.063 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -19.780 -2.368 12.952 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -19.766 -0.590 12.856 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.545 -1.544 11.572 1.00 0.00 H new ATOM 81 N LYS A 6 -17.370 -1.153 8.461 1.00 0.00 N ATOM 82 CA LYS A 6 -16.323 -1.388 7.481 1.00 0.00 C ATOM 83 C LYS A 6 -15.963 -0.081 6.787 1.00 0.00 C ATOM 84 O LYS A 6 -14.950 0.011 6.091 1.00 0.00 O ATOM 85 CB LYS A 6 -16.771 -2.430 6.454 1.00 0.00 C ATOM 86 CG LYS A 6 -15.805 -3.594 6.307 1.00 0.00 C ATOM 87 CD LYS A 6 -16.175 -4.745 7.228 1.00 0.00 C ATOM 88 CE LYS A 6 -14.949 -5.539 7.647 1.00 0.00 C ATOM 89 NZ LYS A 6 -15.185 -7.008 7.569 1.00 0.00 N ATOM 0 H LYS A 6 -18.299 -1.461 8.173 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.442 -1.772 7.994 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -17.749 -2.815 6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -16.892 -1.945 5.486 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -15.805 -3.940 5.273 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.792 -3.258 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -16.678 -4.357 8.113 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -16.881 -5.404 6.723 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.108 -5.272 7.008 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.673 -5.269 8.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.325 -7.514 7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.971 -7.267 8.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -15.424 -7.270 6.591 1.00 0.00 H new ATOM 103 N ALA A 7 -16.795 0.937 6.998 1.00 0.00 N ATOM 104 CA ALA A 7 -16.566 2.247 6.407 1.00 0.00 C ATOM 105 C ALA A 7 -15.726 3.105 7.339 1.00 0.00 C ATOM 106 O ALA A 7 -14.783 3.770 6.913 1.00 0.00 O ATOM 107 CB ALA A 7 -17.890 2.930 6.097 1.00 0.00 C ATOM 0 H ALA A 7 -17.634 0.876 7.575 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.021 2.117 5.472 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.700 3.908 5.656 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.459 2.320 5.396 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.461 3.052 7.018 1.00 0.00 H new ATOM 113 N ILE A 8 -16.068 3.067 8.621 1.00 0.00 N ATOM 114 CA ILE A 8 -15.337 3.822 9.625 1.00 0.00 C ATOM 115 C ILE A 8 -13.950 3.229 9.813 1.00 0.00 C ATOM 116 O ILE A 8 -12.992 3.940 10.116 1.00 0.00 O ATOM 117 CB ILE A 8 -16.078 3.835 10.976 1.00 0.00 C ATOM 118 CG1 ILE A 8 -15.161 4.345 12.088 1.00 0.00 C ATOM 119 CG2 ILE A 8 -16.595 2.445 11.308 1.00 0.00 C ATOM 120 CD1 ILE A 8 -15.760 4.211 13.470 1.00 0.00 C ATOM 0 H ILE A 8 -16.847 2.521 8.988 1.00 0.00 H new ATOM 0 HA ILE A 8 -15.256 4.850 9.272 1.00 0.00 H new ATOM 0 HB ILE A 8 -16.929 4.512 10.897 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.220 3.796 12.053 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.925 5.393 11.902 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.116 2.470 12.265 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.283 2.117 10.529 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.757 1.750 11.369 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.056 4.592 14.210 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.686 4.783 13.522 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.970 3.161 13.675 1.00 0.00 H new ATOM 132 N LYS A 9 -13.847 1.918 9.610 1.00 0.00 N ATOM 133 CA LYS A 9 -12.574 1.229 9.734 1.00 0.00 C ATOM 134 C LYS A 9 -11.698 1.546 8.531 1.00 0.00 C ATOM 135 O LYS A 9 -10.507 1.829 8.669 1.00 0.00 O ATOM 136 CB LYS A 9 -12.790 -0.282 9.848 1.00 0.00 C ATOM 137 CG LYS A 9 -13.267 -0.725 11.221 1.00 0.00 C ATOM 138 CD LYS A 9 -13.381 -2.238 11.308 1.00 0.00 C ATOM 139 CE LYS A 9 -12.076 -2.866 11.772 1.00 0.00 C ATOM 140 NZ LYS A 9 -11.602 -2.278 13.054 1.00 0.00 N ATOM 0 H LYS A 9 -14.631 1.316 9.359 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.075 1.573 10.640 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.520 -0.594 9.101 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.856 -0.793 9.614 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.573 -0.367 11.982 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.236 -0.273 11.435 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -14.181 -2.505 11.998 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.654 -2.641 10.333 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.214 -3.940 11.894 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.314 -2.727 11.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.024 -2.976 13.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.030 -1.432 12.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.421 -2.014 13.638 1.00 0.00 H new ATOM 154 N LYS A 10 -12.306 1.514 7.351 1.00 0.00 N ATOM 155 CA LYS A 10 -11.590 1.815 6.121 1.00 0.00 C ATOM 156 C LYS A 10 -10.944 3.190 6.215 1.00 0.00 C ATOM 157 O LYS A 10 -9.849 3.411 5.698 1.00 0.00 O ATOM 158 CB LYS A 10 -12.541 1.764 4.923 1.00 0.00 C ATOM 159 CG LYS A 10 -12.129 0.756 3.863 1.00 0.00 C ATOM 160 CD LYS A 10 -11.824 1.435 2.539 1.00 0.00 C ATOM 161 CE LYS A 10 -13.068 2.071 1.939 1.00 0.00 C ATOM 162 NZ LYS A 10 -12.917 2.318 0.478 1.00 0.00 N ATOM 0 H LYS A 10 -13.291 1.283 7.222 1.00 0.00 H new ATOM 0 HA LYS A 10 -10.811 1.066 5.980 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.543 1.520 5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.595 2.754 4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.251 0.207 4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.926 0.026 3.724 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.060 2.198 2.688 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.414 0.705 1.841 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.926 1.421 2.110 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.275 3.013 2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.786 2.752 0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.114 2.958 0.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.745 1.416 -0.011 1.00 0.00 H new ATOM 176 N ALA A 11 -11.626 4.111 6.891 1.00 0.00 N ATOM 177 CA ALA A 11 -11.112 5.462 7.065 1.00 0.00 C ATOM 178 C ALA A 11 -9.885 5.449 7.962 1.00 0.00 C ATOM 179 O ALA A 11 -8.861 6.050 7.642 1.00 0.00 O ATOM 180 CB ALA A 11 -12.185 6.377 7.634 1.00 0.00 C ATOM 0 H ALA A 11 -12.534 3.945 7.325 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.821 5.849 6.088 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.779 7.381 7.756 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -13.035 6.409 6.952 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -12.511 5.997 8.602 1.00 0.00 H new ATOM 186 N GLY A 12 -9.989 4.738 9.079 1.00 0.00 N ATOM 187 CA GLY A 12 -8.869 4.639 9.989 1.00 0.00 C ATOM 188 C GLY A 12 -7.706 3.909 9.353 1.00 0.00 C ATOM 189 O GLY A 12 -6.599 3.894 9.893 1.00 0.00 O ATOM 0 H GLY A 12 -10.826 4.231 9.368 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.553 5.638 10.290 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.178 4.116 10.894 1.00 0.00 H new ATOM 193 N ALA A 13 -7.958 3.309 8.190 1.00 0.00 N ATOM 194 CA ALA A 13 -6.927 2.580 7.468 1.00 0.00 C ATOM 195 C ALA A 13 -6.076 3.537 6.644 1.00 0.00 C ATOM 196 O ALA A 13 -4.847 3.481 6.682 1.00 0.00 O ATOM 197 CB ALA A 13 -7.553 1.520 6.575 1.00 0.00 C ATOM 0 H ALA A 13 -8.869 3.316 7.731 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.282 2.083 8.193 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.768 0.984 6.042 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.121 0.819 7.186 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.219 1.997 5.856 1.00 0.00 H new ATOM 203 N ALA A 14 -6.739 4.427 5.912 1.00 0.00 N ATOM 204 CA ALA A 14 -6.041 5.407 5.095 1.00 0.00 C ATOM 205 C ALA A 14 -5.159 6.286 5.970 1.00 0.00 C ATOM 206 O ALA A 14 -4.045 6.644 5.588 1.00 0.00 O ATOM 207 CB ALA A 14 -7.035 6.255 4.316 1.00 0.00 C ATOM 0 H ALA A 14 -7.756 4.488 5.869 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.408 4.880 4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.496 6.983 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.631 5.613 3.667 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.692 6.777 5.012 1.00 0.00 H new ATOM 213 N ILE A 15 -5.662 6.614 7.155 1.00 0.00 N ATOM 214 CA ILE A 15 -4.919 7.435 8.098 1.00 0.00 C ATOM 215 C ILE A 15 -3.701 6.679 8.607 1.00 0.00 C ATOM 216 O ILE A 15 -2.612 7.240 8.731 1.00 0.00 O ATOM 217 CB ILE A 15 -5.791 7.853 9.297 1.00 0.00 C ATOM 218 CG1 ILE A 15 -7.057 8.561 8.813 1.00 0.00 C ATOM 219 CG2 ILE A 15 -5.003 8.749 10.240 1.00 0.00 C ATOM 220 CD1 ILE A 15 -6.782 9.720 7.879 1.00 0.00 C ATOM 0 H ILE A 15 -6.583 6.322 7.484 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.604 8.335 7.569 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.085 6.956 9.842 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.696 7.839 8.304 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.613 8.925 9.677 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.634 9.035 11.082 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.129 8.211 10.608 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.681 9.644 9.707 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -7.725 10.175 7.576 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.169 10.462 8.391 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.253 9.359 6.997 1.00 0.00 H new ATOM 232 N GLY A 16 -3.892 5.394 8.886 1.00 0.00 N ATOM 233 CA GLY A 16 -2.800 4.569 9.364 1.00 0.00 C ATOM 234 C GLY A 16 -1.650 4.542 8.380 1.00 0.00 C ATOM 235 O GLY A 16 -0.484 4.540 8.775 1.00 0.00 O ATOM 0 H GLY A 16 -4.784 4.910 8.789 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.450 4.949 10.324 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.158 3.554 9.534 1.00 0.00 H new ATOM 239 N LYS A 17 -1.982 4.537 7.093 1.00 0.00 N ATOM 240 CA LYS A 17 -0.972 4.525 6.045 1.00 0.00 C ATOM 241 C LYS A 17 -0.126 5.790 6.120 1.00 0.00 C ATOM 242 O LYS A 17 1.103 5.730 6.141 1.00 0.00 O ATOM 243 CB LYS A 17 -1.631 4.409 4.669 1.00 0.00 C ATOM 244 CG LYS A 17 -0.765 4.924 3.532 1.00 0.00 C ATOM 245 CD LYS A 17 -1.302 6.231 2.974 1.00 0.00 C ATOM 246 CE LYS A 17 -2.657 6.040 2.314 1.00 0.00 C ATOM 247 NZ LYS A 17 -2.584 5.108 1.153 1.00 0.00 N ATOM 0 H LYS A 17 -2.943 4.541 6.752 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.326 3.660 6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.878 3.364 4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.570 4.962 4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.255 5.070 3.887 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.722 4.178 2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.387 6.963 3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.596 6.635 2.248 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.366 5.653 3.046 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.038 7.005 1.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.448 5.197 0.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.757 5.345 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.496 4.131 1.497 1.00 0.00 H new ATOM 261 N GLY A 18 -0.798 6.935 6.175 1.00 0.00 N ATOM 262 CA GLY A 18 -0.093 8.200 6.265 1.00 0.00 C ATOM 263 C GLY A 18 0.941 8.178 7.369 1.00 0.00 C ATOM 264 O GLY A 18 2.140 8.308 7.113 1.00 0.00 O ATOM 0 H GLY A 18 -1.815 7.010 6.159 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.393 8.416 5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.806 9.004 6.448 1.00 0.00 H new ATOM 268 N LEU A 19 0.479 7.989 8.601 1.00 0.00 N ATOM 269 CA LEU A 19 1.378 7.923 9.741 1.00 0.00 C ATOM 270 C LEU A 19 2.469 6.899 9.465 1.00 0.00 C ATOM 271 O LEU A 19 3.596 7.025 9.943 1.00 0.00 O ATOM 272 CB LEU A 19 0.610 7.553 11.011 1.00 0.00 C ATOM 273 CG LEU A 19 -0.530 8.506 11.376 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.947 8.312 12.826 1.00 0.00 C ATOM 275 CD2 LEU A 19 -0.115 9.948 11.128 1.00 0.00 C ATOM 0 H LEU A 19 -0.508 7.880 8.832 1.00 0.00 H new ATOM 0 HA LEU A 19 1.832 8.902 9.894 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.201 6.550 10.891 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.312 7.514 11.844 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.386 8.278 10.741 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.759 8.999 13.066 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.284 7.286 12.973 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.097 8.512 13.479 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.937 10.614 11.392 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.756 10.186 11.739 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.134 10.079 10.075 1.00 0.00 H new ATOM 287 N ARG A 20 2.121 5.893 8.668 1.00 0.00 N ATOM 288 CA ARG A 20 3.063 4.848 8.297 1.00 0.00 C ATOM 289 C ARG A 20 4.153 5.428 7.409 1.00 0.00 C ATOM 290 O ARG A 20 5.337 5.147 7.594 1.00 0.00 O ATOM 291 CB ARG A 20 2.340 3.714 7.568 1.00 0.00 C ATOM 292 CG ARG A 20 3.028 2.366 7.709 1.00 0.00 C ATOM 293 CD ARG A 20 2.017 1.241 7.853 1.00 0.00 C ATOM 294 NE ARG A 20 2.399 0.295 8.898 1.00 0.00 N ATOM 295 CZ ARG A 20 2.097 0.455 10.182 1.00 0.00 C ATOM 296 NH1 ARG A 20 1.411 1.520 10.576 1.00 0.00 N ATOM 297 NH2 ARG A 20 2.481 -0.448 11.073 1.00 0.00 N ATOM 0 H ARG A 20 1.190 5.781 8.267 1.00 0.00 H new ATOM 0 HA ARG A 20 3.517 4.445 9.203 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.323 3.636 7.953 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.262 3.964 6.510 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.656 2.183 6.837 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.685 2.380 8.578 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.038 1.660 8.084 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.923 0.714 6.903 1.00 0.00 H new ATOM 0 HE ARG A 20 2.927 -0.535 8.627 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.115 2.217 9.893 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.180 1.642 11.562 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.009 -1.267 10.773 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.248 -0.323 12.058 1.00 0.00 H new ATOM 311 N ALA A 21 3.743 6.257 6.452 1.00 0.00 N ATOM 312 CA ALA A 21 4.688 6.894 5.547 1.00 0.00 C ATOM 313 C ALA A 21 5.809 7.541 6.343 1.00 0.00 C ATOM 314 O ALA A 21 6.978 7.478 5.960 1.00 0.00 O ATOM 315 CB ALA A 21 3.982 7.924 4.677 1.00 0.00 C ATOM 0 H ALA A 21 2.767 6.501 6.286 1.00 0.00 H new ATOM 0 HA ALA A 21 5.116 6.135 4.892 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.704 8.390 4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.206 7.433 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.530 8.687 5.311 1.00 0.00 H new ATOM 321 N ILE A 22 5.445 8.149 7.467 1.00 0.00 N ATOM 322 CA ILE A 22 6.421 8.791 8.335 1.00 0.00 C ATOM 323 C ILE A 22 7.350 7.744 8.935 1.00 0.00 C ATOM 324 O ILE A 22 8.558 7.958 9.044 1.00 0.00 O ATOM 325 CB ILE A 22 5.739 9.586 9.469 1.00 0.00 C ATOM 326 CG1 ILE A 22 5.104 10.862 8.915 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.739 9.921 10.566 1.00 0.00 C ATOM 328 CD1 ILE A 22 4.184 10.621 7.738 1.00 0.00 C ATOM 0 H ILE A 22 4.482 8.210 7.797 1.00 0.00 H new ATOM 0 HA ILE A 22 6.994 9.491 7.728 1.00 0.00 H new ATOM 0 HB ILE A 22 4.953 8.966 9.901 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.542 11.352 9.710 1.00 0.00 H new ATOM 0 HG13 ILE A 22 5.894 11.549 8.613 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.239 10.481 11.356 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.149 8.999 10.979 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.547 10.523 10.150 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.771 11.571 7.399 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.745 10.159 6.926 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.372 9.959 8.040 1.00 0.00 H new ATOM 340 N ASN A 23 6.779 6.603 9.305 1.00 0.00 N ATOM 341 CA ASN A 23 7.558 5.514 9.873 1.00 0.00 C ATOM 342 C ASN A 23 8.579 5.028 8.853 1.00 0.00 C ATOM 343 O ASN A 23 9.788 5.123 9.070 1.00 0.00 O ATOM 344 CB ASN A 23 6.644 4.362 10.294 1.00 0.00 C ATOM 345 CG ASN A 23 6.367 4.357 11.784 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.095 3.738 12.561 1.00 0.00 O ATOM 347 ND2 ASN A 23 5.308 5.046 12.193 1.00 0.00 N ATOM 0 H ASN A 23 5.781 6.410 9.221 1.00 0.00 H new ATOM 0 HA ASN A 23 8.080 5.879 10.758 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.701 4.434 9.752 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.103 3.415 10.010 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.071 5.076 13.185 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.731 5.545 11.515 1.00 0.00 H new ATOM 354 N ILE A 24 8.081 4.523 7.729 1.00 0.00 N ATOM 355 CA ILE A 24 8.950 4.044 6.665 1.00 0.00 C ATOM 356 C ILE A 24 10.059 5.052 6.402 1.00 0.00 C ATOM 357 O ILE A 24 11.166 4.687 6.004 1.00 0.00 O ATOM 358 CB ILE A 24 8.168 3.795 5.360 1.00 0.00 C ATOM 359 CG1 ILE A 24 9.135 3.578 4.194 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.231 4.959 5.069 1.00 0.00 C ATOM 361 CD1 ILE A 24 8.445 3.239 2.891 1.00 0.00 C ATOM 0 H ILE A 24 7.084 4.436 7.534 1.00 0.00 H new ATOM 0 HA ILE A 24 9.378 3.097 6.994 1.00 0.00 H new ATOM 0 HB ILE A 24 7.567 2.894 5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 24 9.732 4.479 4.056 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.825 2.774 4.450 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.687 4.766 4.144 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.523 5.070 5.890 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.811 5.876 4.964 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.192 3.099 2.110 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.870 2.321 3.012 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.775 4.052 2.611 1.00 0.00 H new ATOM 373 N ALA A 25 9.758 6.327 6.644 1.00 0.00 N ATOM 374 CA ALA A 25 10.733 7.391 6.449 1.00 0.00 C ATOM 375 C ALA A 25 11.824 7.306 7.506 1.00 0.00 C ATOM 376 O ALA A 25 13.010 7.434 7.203 1.00 0.00 O ATOM 377 CB ALA A 25 10.053 8.751 6.488 1.00 0.00 C ATOM 0 H ALA A 25 8.847 6.645 6.975 1.00 0.00 H new ATOM 0 HA ALA A 25 11.192 7.267 5.468 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.797 9.534 6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.306 8.807 5.697 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.569 8.888 7.455 1.00 0.00 H new ATOM 383 N SER A 26 11.414 7.067 8.747 1.00 0.00 N ATOM 384 CA SER A 26 12.357 6.940 9.847 1.00 0.00 C ATOM 385 C SER A 26 13.202 5.684 9.669 1.00 0.00 C ATOM 386 O SER A 26 14.179 5.471 10.388 1.00 0.00 O ATOM 387 CB SER A 26 11.615 6.890 11.183 1.00 0.00 C ATOM 388 OG SER A 26 11.106 8.165 11.533 1.00 0.00 O ATOM 0 H SER A 26 10.436 6.958 9.014 1.00 0.00 H new ATOM 0 HA SER A 26 13.013 7.811 9.846 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.796 6.173 11.121 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.289 6.538 11.964 1.00 0.00 H new ATOM 0 HG SER A 26 10.635 8.105 12.390 1.00 0.00 H new ATOM 394 N THR A 27 12.818 4.854 8.700 1.00 0.00 N ATOM 395 CA THR A 27 13.538 3.619 8.416 1.00 0.00 C ATOM 396 C THR A 27 14.628 3.859 7.377 1.00 0.00 C ATOM 397 O THR A 27 15.701 3.258 7.437 1.00 0.00 O ATOM 398 CB THR A 27 12.571 2.544 7.916 1.00 0.00 C ATOM 399 OG1 THR A 27 11.272 2.755 8.441 1.00 0.00 O ATOM 400 CG2 THR A 27 12.994 1.140 8.288 1.00 0.00 C ATOM 0 H THR A 27 12.010 5.017 8.099 1.00 0.00 H new ATOM 0 HA THR A 27 14.005 3.276 9.339 1.00 0.00 H new ATOM 0 HB THR A 27 12.577 2.632 6.830 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.757 1.923 8.385 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.265 0.426 7.903 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.972 0.928 7.856 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.050 1.052 9.373 1.00 0.00 H new ATOM 408 N ALA A 28 14.343 4.744 6.427 1.00 0.00 N ATOM 409 CA ALA A 28 15.296 5.069 5.373 1.00 0.00 C ATOM 410 C ALA A 28 16.674 5.350 5.953 1.00 0.00 C ATOM 411 O ALA A 28 17.634 4.629 5.681 1.00 0.00 O ATOM 412 CB ALA A 28 14.805 6.262 4.568 1.00 0.00 C ATOM 0 H ALA A 28 13.459 5.249 6.366 1.00 0.00 H new ATOM 0 HA ALA A 28 15.378 4.208 4.710 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.526 6.494 3.784 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.842 6.024 4.116 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.694 7.124 5.226 1.00 0.00 H new ATOM 418 N HIS A 29 16.764 6.403 6.754 1.00 0.00 N ATOM 419 CA HIS A 29 18.025 6.785 7.376 1.00 0.00 C ATOM 420 C HIS A 29 18.644 5.601 8.115 1.00 0.00 C ATOM 421 O HIS A 29 19.863 5.439 8.137 1.00 0.00 O ATOM 422 CB HIS A 29 17.813 7.954 8.338 1.00 0.00 C ATOM 423 CG HIS A 29 17.067 7.584 9.583 1.00 0.00 C ATOM 424 ND1 HIS A 29 17.647 6.907 10.635 1.00 0.00 N ATOM 425 CD2 HIS A 29 15.780 7.804 9.944 1.00 0.00 C ATOM 426 CE1 HIS A 29 16.750 6.725 11.587 1.00 0.00 C ATOM 427 NE2 HIS A 29 15.611 7.261 11.193 1.00 0.00 N ATOM 0 H HIS A 29 15.978 7.009 6.989 1.00 0.00 H new ATOM 0 HA HIS A 29 18.711 7.098 6.589 1.00 0.00 H new ATOM 0 HB2 HIS A 29 18.784 8.365 8.616 1.00 0.00 H new ATOM 0 HB3 HIS A 29 17.269 8.744 7.821 1.00 0.00 H new ATOM 0 HD2 HIS A 29 15.028 8.312 9.359 1.00 0.00 H new ATOM 0 HE1 HIS A 29 16.920 6.223 12.528 1.00 0.00 H new ATOM 0 HE2 HIS A 29 14.744 7.270 11.730 1.00 0.00 H new ATOM 436 N ASP A 30 17.793 4.773 8.712 1.00 0.00 N ATOM 437 CA ASP A 30 18.256 3.602 9.446 1.00 0.00 C ATOM 438 C ASP A 30 18.869 2.575 8.498 1.00 0.00 C ATOM 439 O ASP A 30 19.787 1.842 8.867 1.00 0.00 O ATOM 440 CB ASP A 30 17.098 2.968 10.221 1.00 0.00 C ATOM 441 CG ASP A 30 17.251 3.127 11.721 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.394 3.318 12.185 1.00 0.00 O ATOM 443 OD2 ASP A 30 16.225 3.059 12.432 1.00 0.00 O ATOM 0 H ASP A 30 16.780 4.891 8.702 1.00 0.00 H new ATOM 0 HA ASP A 30 19.022 3.925 10.151 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.160 3.423 9.904 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.037 1.908 9.975 1.00 0.00 H new ATOM 448 N VAL A 31 18.354 2.526 7.273 1.00 0.00 N ATOM 449 CA VAL A 31 18.851 1.587 6.275 1.00 0.00 C ATOM 450 C VAL A 31 20.105 2.117 5.591 1.00 0.00 C ATOM 451 O VAL A 31 21.177 1.523 5.697 1.00 0.00 O ATOM 452 CB VAL A 31 17.785 1.281 5.206 1.00 0.00 C ATOM 453 CG1 VAL A 31 18.366 0.408 4.105 1.00 0.00 C ATOM 454 CG2 VAL A 31 16.572 0.615 5.838 1.00 0.00 C ATOM 0 H VAL A 31 17.594 3.125 6.949 1.00 0.00 H new ATOM 0 HA VAL A 31 19.094 0.667 6.806 1.00 0.00 H new ATOM 0 HB VAL A 31 17.465 2.223 4.760 1.00 0.00 H new ATOM 0 HG11 VAL A 31 17.598 0.203 3.360 1.00 0.00 H new ATOM 0 HG12 VAL A 31 19.201 0.926 3.633 1.00 0.00 H new ATOM 0 HG13 VAL A 31 18.717 -0.531 4.532 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.829 0.406 5.068 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.875 -0.318 6.312 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.141 1.279 6.587 1.00 0.00 H new ATOM 464 N TYR A 32 19.965 3.234 4.890 1.00 0.00 N ATOM 465 CA TYR A 32 21.093 3.839 4.194 1.00 0.00 C ATOM 466 C TYR A 32 22.288 3.975 5.135 1.00 0.00 C ATOM 467 O TYR A 32 23.434 4.070 4.697 1.00 0.00 O ATOM 468 CB TYR A 32 20.691 5.201 3.605 1.00 0.00 C ATOM 469 CG TYR A 32 21.269 6.399 4.332 1.00 0.00 C ATOM 470 CD1 TYR A 32 20.905 6.683 5.641 1.00 0.00 C ATOM 471 CD2 TYR A 32 22.181 7.240 3.705 1.00 0.00 C ATOM 472 CE1 TYR A 32 21.431 7.773 6.307 1.00 0.00 C ATOM 473 CE2 TYR A 32 22.711 8.333 4.366 1.00 0.00 C ATOM 474 CZ TYR A 32 22.334 8.594 5.666 1.00 0.00 C ATOM 475 OH TYR A 32 22.860 9.681 6.326 1.00 0.00 O ATOM 0 H TYR A 32 19.084 3.738 4.788 1.00 0.00 H new ATOM 0 HA TYR A 32 21.387 3.190 3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.007 5.238 2.562 1.00 0.00 H new ATOM 0 HB3 TYR A 32 19.604 5.278 3.612 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.199 6.041 6.147 1.00 0.00 H new ATOM 0 HD2 TYR A 32 22.480 7.037 2.687 1.00 0.00 H new ATOM 0 HE1 TYR A 32 21.136 7.981 7.325 1.00 0.00 H new ATOM 0 HE2 TYR A 32 23.417 8.979 3.866 1.00 0.00 H new ATOM 0 HH TYR A 32 23.481 10.154 5.734 1.00 0.00 H new ATOM 485 N SER A 33 22.004 3.980 6.432 1.00 0.00 N ATOM 486 CA SER A 33 23.041 4.099 7.449 1.00 0.00 C ATOM 487 C SER A 33 23.795 2.787 7.613 1.00 0.00 C ATOM 488 O SER A 33 24.996 2.712 7.354 1.00 0.00 O ATOM 489 CB SER A 33 22.414 4.498 8.777 1.00 0.00 C ATOM 490 OG SER A 33 23.397 4.647 9.785 1.00 0.00 O ATOM 0 H SER A 33 21.058 3.902 6.806 1.00 0.00 H new ATOM 0 HA SER A 33 23.748 4.866 7.131 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.868 5.434 8.657 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.689 3.743 9.081 1.00 0.00 H new ATOM 0 HG SER A 33 22.966 4.905 10.626 1.00 0.00 H new ATOM 496 N PHE A 34 23.078 1.752 8.033 1.00 0.00 N ATOM 497 CA PHE A 34 23.681 0.438 8.219 1.00 0.00 C ATOM 498 C PHE A 34 24.127 -0.123 6.876 1.00 0.00 C ATOM 499 O PHE A 34 24.863 -1.108 6.809 1.00 0.00 O ATOM 500 CB PHE A 34 22.686 -0.516 8.881 1.00 0.00 C ATOM 501 CG PHE A 34 23.288 -1.354 9.974 1.00 0.00 C ATOM 502 CD1 PHE A 34 24.466 -2.051 9.763 1.00 0.00 C ATOM 503 CD2 PHE A 34 22.671 -1.446 11.212 1.00 0.00 C ATOM 504 CE1 PHE A 34 25.020 -2.824 10.768 1.00 0.00 C ATOM 505 CE2 PHE A 34 23.220 -2.217 12.220 1.00 0.00 C ATOM 506 CZ PHE A 34 24.396 -2.906 11.997 1.00 0.00 C ATOM 0 H PHE A 34 22.082 1.796 8.250 1.00 0.00 H new ATOM 0 HA PHE A 34 24.550 0.540 8.869 1.00 0.00 H new ATOM 0 HB2 PHE A 34 21.860 0.063 9.293 1.00 0.00 H new ATOM 0 HB3 PHE A 34 22.266 -1.174 8.120 1.00 0.00 H new ATOM 0 HD1 PHE A 34 24.958 -1.991 8.803 1.00 0.00 H new ATOM 0 HD2 PHE A 34 21.751 -0.909 11.391 1.00 0.00 H new ATOM 0 HE1 PHE A 34 25.939 -3.363 10.591 1.00 0.00 H new ATOM 0 HE2 PHE A 34 22.730 -2.280 13.180 1.00 0.00 H new ATOM 0 HZ PHE A 34 24.827 -3.508 12.783 1.00 0.00 H new ATOM 516 N PHE A 35 23.665 0.519 5.810 1.00 0.00 N ATOM 517 CA PHE A 35 23.993 0.110 4.454 1.00 0.00 C ATOM 518 C PHE A 35 25.462 -0.282 4.324 1.00 0.00 C ATOM 519 O PHE A 35 25.802 -1.457 4.414 1.00 0.00 O ATOM 520 CB PHE A 35 23.658 1.240 3.476 1.00 0.00 C ATOM 521 CG PHE A 35 22.621 0.864 2.464 1.00 0.00 C ATOM 522 CD1 PHE A 35 21.638 -0.061 2.771 1.00 0.00 C ATOM 523 CD2 PHE A 35 22.646 1.421 1.198 1.00 0.00 C ATOM 524 CE1 PHE A 35 20.695 -0.423 1.830 1.00 0.00 C ATOM 525 CE2 PHE A 35 21.710 1.059 0.250 1.00 0.00 C ATOM 526 CZ PHE A 35 20.734 0.135 0.566 1.00 0.00 C ATOM 0 H PHE A 35 23.055 1.335 5.863 1.00 0.00 H new ATOM 0 HA PHE A 35 23.395 -0.769 4.213 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.308 2.106 4.039 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.568 1.543 2.958 1.00 0.00 H new ATOM 0 HD1 PHE A 35 21.609 -0.504 3.756 1.00 0.00 H new ATOM 0 HD2 PHE A 35 23.406 2.147 0.949 1.00 0.00 H new ATOM 0 HE1 PHE A 35 19.928 -1.141 2.081 1.00 0.00 H new ATOM 0 HE2 PHE A 35 21.741 1.498 -0.736 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.001 -0.152 -0.174 1.00 0.00 H new ATOM 536 N LYS A 36 26.313 0.717 4.098 1.00 0.00 N ATOM 537 CA LYS A 36 27.754 0.522 3.929 1.00 0.00 C ATOM 538 C LYS A 36 28.130 -0.927 3.606 1.00 0.00 C ATOM 539 O LYS A 36 28.412 -1.250 2.452 1.00 0.00 O ATOM 540 CB LYS A 36 28.512 1.017 5.164 1.00 0.00 C ATOM 541 CG LYS A 36 28.747 2.518 5.168 1.00 0.00 C ATOM 542 CD LYS A 36 27.608 3.256 5.854 1.00 0.00 C ATOM 543 CE LYS A 36 28.127 4.332 6.794 1.00 0.00 C ATOM 544 NZ LYS A 36 28.829 5.421 6.060 1.00 0.00 N ATOM 0 H LYS A 36 26.021 1.692 4.026 1.00 0.00 H new ATOM 0 HA LYS A 36 28.050 1.117 3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 36 27.953 0.742 6.058 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.473 0.506 5.220 1.00 0.00 H new ATOM 0 HG2 LYS A 36 29.685 2.740 5.677 1.00 0.00 H new ATOM 0 HG3 LYS A 36 28.849 2.875 4.143 1.00 0.00 H new ATOM 0 HD2 LYS A 36 26.962 3.709 5.102 1.00 0.00 H new ATOM 0 HD3 LYS A 36 26.998 2.547 6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 36 27.295 4.753 7.358 1.00 0.00 H new ATOM 0 HE3 LYS A 36 28.809 3.884 7.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 29.167 6.134 6.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 29.639 5.024 5.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 28.172 5.866 5.388 1.00 0.00 H new ATOM 558 N PRO A 37 28.142 -1.828 4.607 1.00 0.00 N ATOM 559 CA PRO A 37 28.485 -3.232 4.387 1.00 0.00 C ATOM 560 C PRO A 37 27.748 -3.802 3.182 1.00 0.00 C ATOM 561 O PRO A 37 26.528 -3.955 3.202 1.00 0.00 O ATOM 562 CB PRO A 37 28.043 -3.938 5.680 1.00 0.00 C ATOM 563 CG PRO A 37 27.334 -2.902 6.496 1.00 0.00 C ATOM 564 CD PRO A 37 27.814 -1.563 6.010 1.00 0.00 C ATOM 0 HA PRO A 37 29.546 -3.366 4.176 1.00 0.00 H new ATOM 0 HB2 PRO A 37 27.385 -4.779 5.460 1.00 0.00 H new ATOM 0 HB3 PRO A 37 28.902 -4.338 6.219 1.00 0.00 H new ATOM 0 HG2 PRO A 37 26.254 -2.991 6.380 1.00 0.00 H new ATOM 0 HG3 PRO A 37 27.552 -3.029 7.556 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.045 -0.797 6.108 1.00 0.00 H new ATOM 0 HD3 PRO A 37 28.682 -1.216 6.570 1.00 0.00 H new ATOM 572 N LYS A 38 28.495 -4.095 2.122 1.00 0.00 N ATOM 573 CA LYS A 38 27.903 -4.622 0.899 1.00 0.00 C ATOM 574 C LYS A 38 27.140 -3.517 0.181 1.00 0.00 C ATOM 575 O LYS A 38 27.530 -3.074 -0.900 1.00 0.00 O ATOM 576 CB LYS A 38 26.967 -5.790 1.215 1.00 0.00 C ATOM 577 CG LYS A 38 27.168 -6.993 0.309 1.00 0.00 C ATOM 578 CD LYS A 38 26.801 -6.671 -1.132 1.00 0.00 C ATOM 579 CE LYS A 38 27.750 -7.343 -2.110 1.00 0.00 C ATOM 580 NZ LYS A 38 27.264 -8.689 -2.522 1.00 0.00 N ATOM 0 H LYS A 38 29.507 -3.977 2.086 1.00 0.00 H new ATOM 0 HA LYS A 38 28.700 -4.987 0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.118 -6.096 2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 38 25.935 -5.451 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.208 -7.317 0.357 1.00 0.00 H new ATOM 0 HG3 LYS A 38 26.558 -7.824 0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.780 -6.998 -1.331 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.825 -5.592 -1.283 1.00 0.00 H new ATOM 0 HE2 LYS A 38 27.867 -6.714 -2.992 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.735 -7.437 -1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 27.940 -9.113 -3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.177 -9.298 -1.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 26.336 -8.597 -2.981 1.00 0.00 H new ATOM 594 N HIS A 39 26.064 -3.063 0.809 1.00 0.00 N ATOM 595 CA HIS A 39 25.245 -1.990 0.263 1.00 0.00 C ATOM 596 C HIS A 39 26.110 -0.950 -0.445 1.00 0.00 C ATOM 597 O HIS A 39 25.671 -0.313 -1.402 1.00 0.00 O ATOM 598 CB HIS A 39 24.455 -1.337 1.392 1.00 0.00 C ATOM 599 CG HIS A 39 23.581 -2.313 2.119 1.00 0.00 C ATOM 600 ND1 HIS A 39 22.306 -2.631 1.702 1.00 0.00 N ATOM 601 CD2 HIS A 39 23.812 -3.073 3.219 1.00 0.00 C ATOM 602 CE1 HIS A 39 21.794 -3.539 2.511 1.00 0.00 C ATOM 603 NE2 HIS A 39 22.684 -3.823 3.439 1.00 0.00 N ATOM 0 H HIS A 39 25.736 -3.425 1.705 1.00 0.00 H new ATOM 0 HA HIS A 39 24.557 -2.410 -0.471 1.00 0.00 H new ATOM 0 HB2 HIS A 39 25.148 -0.878 2.098 1.00 0.00 H new ATOM 0 HB3 HIS A 39 23.839 -0.536 0.984 1.00 0.00 H new ATOM 0 HD1 HIS A 39 21.832 -2.227 0.894 1.00 0.00 H new ATOM 0 HD2 HIS A 39 24.715 -3.085 3.811 1.00 0.00 H new ATOM 0 HE1 HIS A 39 20.810 -3.976 2.426 1.00 0.00 H new ATOM 612 N LYS A 40 27.342 -0.792 0.038 1.00 0.00 N ATOM 613 CA LYS A 40 28.284 0.164 -0.538 1.00 0.00 C ATOM 614 C LYS A 40 28.050 0.337 -2.036 1.00 0.00 C ATOM 615 O LYS A 40 28.075 -0.631 -2.795 1.00 0.00 O ATOM 616 CB LYS A 40 29.720 -0.303 -0.290 1.00 0.00 C ATOM 617 CG LYS A 40 30.442 0.478 0.796 1.00 0.00 C ATOM 618 CD LYS A 40 31.205 -0.446 1.732 1.00 0.00 C ATOM 619 CE LYS A 40 32.691 -0.124 1.745 1.00 0.00 C ATOM 620 NZ LYS A 40 33.452 -0.979 0.794 1.00 0.00 N ATOM 0 H LYS A 40 27.711 -1.317 0.831 1.00 0.00 H new ATOM 0 HA LYS A 40 28.125 1.128 -0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 40 29.707 -1.358 -0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 40 30.284 -0.221 -1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 40 31.133 1.186 0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 40 29.720 1.061 1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 40 30.803 -0.356 2.741 1.00 0.00 H new ATOM 0 HD3 LYS A 40 31.059 -1.481 1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 40 32.838 0.925 1.487 1.00 0.00 H new ATOM 0 HE3 LYS A 40 33.084 -0.263 2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 34.461 -0.729 0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 33.333 -1.979 1.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 33.095 -0.828 -0.171 1.00 0.00 H new ATOM 634 N LYS A 41 27.822 1.579 -2.453 1.00 0.00 N ATOM 635 CA LYS A 41 27.583 1.883 -3.859 1.00 0.00 C ATOM 636 C LYS A 41 28.631 1.220 -4.746 1.00 0.00 C ATOM 637 O LYS A 41 28.301 0.585 -5.747 1.00 0.00 O ATOM 638 CB LYS A 41 27.592 3.396 -4.082 1.00 0.00 C ATOM 639 CG LYS A 41 26.878 4.177 -2.991 1.00 0.00 C ATOM 640 CD LYS A 41 27.843 5.055 -2.212 1.00 0.00 C ATOM 641 CE LYS A 41 27.613 6.530 -2.504 1.00 0.00 C ATOM 642 NZ LYS A 41 28.807 7.167 -3.127 1.00 0.00 N ATOM 0 H LYS A 41 27.798 2.391 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 41 26.604 1.488 -4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 41 28.625 3.739 -4.146 1.00 0.00 H new ATOM 0 HB3 LYS A 41 27.123 3.616 -5.041 1.00 0.00 H new ATOM 0 HG2 LYS A 41 26.099 4.796 -3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 41 26.384 3.484 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 41 27.723 4.871 -1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 41 28.868 4.788 -2.468 1.00 0.00 H new ATOM 0 HE2 LYS A 41 26.756 6.639 -3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 41 27.367 7.049 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 28.609 8.171 -3.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 29.619 7.086 -2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 29.027 6.689 -4.024 1.00 0.00 H new ATOM 656 N LYS A 42 29.894 1.373 -4.369 1.00 0.00 N ATOM 657 CA LYS A 42 30.995 0.790 -5.127 1.00 0.00 C ATOM 658 C LYS A 42 31.844 -0.120 -4.244 1.00 0.00 C ATOM 659 O LYS A 42 32.768 -0.768 -4.779 1.00 0.00 O ATOM 660 CB LYS A 42 31.872 1.890 -5.734 1.00 0.00 C ATOM 661 CG LYS A 42 31.393 3.299 -5.423 1.00 0.00 C ATOM 662 CD LYS A 42 32.096 4.331 -6.291 1.00 0.00 C ATOM 663 CE LYS A 42 33.561 4.475 -5.911 1.00 0.00 C ATOM 664 NZ LYS A 42 34.258 5.482 -6.758 1.00 0.00 N ATOM 665 OXT LYS A 42 31.576 -0.176 -3.025 1.00 0.00 O ATOM 0 H LYS A 42 30.182 1.896 -3.542 1.00 0.00 H new ATOM 0 HA LYS A 42 30.567 0.193 -5.932 1.00 0.00 H new ATOM 0 HB2 LYS A 42 32.891 1.773 -5.366 1.00 0.00 H new ATOM 0 HB3 LYS A 42 31.907 1.759 -6.815 1.00 0.00 H new ATOM 0 HG2 LYS A 42 30.316 3.362 -5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 42 31.574 3.522 -4.372 1.00 0.00 H new ATOM 0 HD2 LYS A 42 32.018 4.040 -7.339 1.00 0.00 H new ATOM 0 HD3 LYS A 42 31.596 5.294 -6.189 1.00 0.00 H new ATOM 0 HE2 LYS A 42 33.637 4.766 -4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 42 34.058 3.510 -6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 35.254 5.550 -6.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 34.208 5.191 -7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 33.800 6.409 -6.644 1.00 0.00 H new TER 679 LYS A 42