USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=6 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+ -138:sc= 0.0237 (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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0815 X(o=-0.082,f=-0.46) USER MOD Single : A 26 SER OG : rot -65:sc= 0.18 USER MOD Single : A 27 THR OG1 : rot 72:sc= -0.0491 USER MOD Single : A 29 HIS : no HD1:sc= -5.65! C(o=-5.6!,f=-8.7!) 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= -5! C(o=-5!,f=-6.9!) 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 -19.930 10.686 13.590 1.00 0.00 N ATOM 2 CA GLY A 1 -20.913 10.520 14.696 1.00 0.00 C ATOM 3 C GLY A 1 -20.529 9.414 15.658 1.00 0.00 C ATOM 4 O GLY A 1 -19.350 9.100 15.816 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.767 11.699 13.420 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.033 10.230 13.852 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.303 10.245 12.725 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.000 11.458 15.244 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.895 10.305 14.275 1.00 0.00 H new ATOM 10 N LYS A 2 -21.529 8.820 16.303 1.00 0.00 N ATOM 11 CA LYS A 2 -21.294 7.742 17.256 1.00 0.00 C ATOM 12 C LYS A 2 -22.111 6.506 16.890 1.00 0.00 C ATOM 13 O LYS A 2 -23.095 6.186 17.556 1.00 0.00 O ATOM 14 CB LYS A 2 -21.646 8.199 18.673 1.00 0.00 C ATOM 15 CG LYS A 2 -20.686 9.237 19.233 1.00 0.00 C ATOM 16 CD LYS A 2 -21.424 10.470 19.730 1.00 0.00 C ATOM 17 CE LYS A 2 -20.533 11.700 19.700 1.00 0.00 C ATOM 18 NZ LYS A 2 -19.834 11.910 20.999 1.00 0.00 N ATOM 0 H LYS A 2 -22.511 9.068 16.182 1.00 0.00 H new ATOM 0 HA LYS A 2 -20.236 7.481 17.219 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -22.655 8.612 18.673 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -21.657 7.332 19.334 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -20.114 8.800 20.051 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -19.971 9.526 18.462 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -22.305 10.642 19.112 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -21.777 10.299 20.747 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.796 11.595 18.904 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -21.134 12.578 19.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -19.236 12.759 20.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -20.537 12.035 21.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -19.240 11.083 21.212 1.00 0.00 H new ATOM 32 N ILE A 3 -21.680 5.810 15.838 1.00 0.00 N ATOM 33 CA ILE A 3 -22.356 4.597 15.377 1.00 0.00 C ATOM 34 C ILE A 3 -21.792 4.097 14.044 1.00 0.00 C ATOM 35 O ILE A 3 -21.674 2.889 13.836 1.00 0.00 O ATOM 36 CB ILE A 3 -23.894 4.786 15.252 1.00 0.00 C ATOM 37 CG1 ILE A 3 -24.603 3.450 15.482 1.00 0.00 C ATOM 38 CG2 ILE A 3 -24.297 5.373 13.900 1.00 0.00 C ATOM 39 CD1 ILE A 3 -24.994 3.213 16.925 1.00 0.00 C ATOM 0 H ILE A 3 -20.861 6.067 15.286 1.00 0.00 H new ATOM 0 HA ILE A 3 -22.164 3.845 16.143 1.00 0.00 H new ATOM 0 HB ILE A 3 -24.200 5.500 16.017 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -25.498 3.411 14.861 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -23.951 2.641 15.153 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -25.380 5.486 13.861 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -23.825 6.347 13.771 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -23.973 4.705 13.102 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -25.492 2.247 17.013 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -24.101 3.219 17.550 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -25.671 4.002 17.253 1.00 0.00 H new ATOM 51 N PRO A 4 -21.443 5.008 13.113 1.00 0.00 N ATOM 52 CA PRO A 4 -20.903 4.624 11.803 1.00 0.00 C ATOM 53 C PRO A 4 -19.535 3.964 11.907 1.00 0.00 C ATOM 54 O PRO A 4 -18.504 4.623 11.779 1.00 0.00 O ATOM 55 CB PRO A 4 -20.802 5.955 11.039 1.00 0.00 C ATOM 56 CG PRO A 4 -21.634 6.919 11.817 1.00 0.00 C ATOM 57 CD PRO A 4 -21.546 6.469 13.244 1.00 0.00 C ATOM 0 HA PRO A 4 -21.537 3.887 11.310 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -19.768 6.293 10.972 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -21.170 5.852 10.018 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -21.262 7.937 11.704 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.667 6.916 11.468 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -20.679 6.893 13.750 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -22.425 6.764 13.817 1.00 0.00 H new ATOM 65 N VAL A 5 -19.535 2.653 12.134 1.00 0.00 N ATOM 66 CA VAL A 5 -18.293 1.902 12.246 1.00 0.00 C ATOM 67 C VAL A 5 -17.688 1.673 10.871 1.00 0.00 C ATOM 68 O VAL A 5 -16.474 1.774 10.685 1.00 0.00 O ATOM 69 CB VAL A 5 -18.515 0.549 12.960 1.00 0.00 C ATOM 70 CG1 VAL A 5 -18.832 -0.564 11.967 1.00 0.00 C ATOM 71 CG2 VAL A 5 -17.303 0.188 13.808 1.00 0.00 C ATOM 0 H VAL A 5 -20.380 2.092 12.243 1.00 0.00 H new ATOM 0 HA VAL A 5 -17.601 2.492 12.847 1.00 0.00 H new ATOM 0 HB VAL A 5 -19.379 0.657 13.616 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.982 -1.500 12.505 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -19.739 -0.313 11.416 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.003 -0.676 11.269 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -17.477 -0.767 14.303 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -16.423 0.111 13.170 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -17.141 0.962 14.559 1.00 0.00 H new ATOM 81 N LYS A 6 -18.545 1.386 9.906 1.00 0.00 N ATOM 82 CA LYS A 6 -18.095 1.169 8.541 1.00 0.00 C ATOM 83 C LYS A 6 -17.504 2.459 7.991 1.00 0.00 C ATOM 84 O LYS A 6 -16.764 2.453 7.006 1.00 0.00 O ATOM 85 CB LYS A 6 -19.254 0.697 7.661 1.00 0.00 C ATOM 86 CG LYS A 6 -20.129 -0.352 8.325 1.00 0.00 C ATOM 87 CD LYS A 6 -20.876 -1.187 7.298 1.00 0.00 C ATOM 88 CE LYS A 6 -21.162 -2.586 7.819 1.00 0.00 C ATOM 89 NZ LYS A 6 -22.499 -2.674 8.469 1.00 0.00 N ATOM 0 H LYS A 6 -19.552 1.298 10.041 1.00 0.00 H new ATOM 0 HA LYS A 6 -17.330 0.393 8.538 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.870 1.556 7.393 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.853 0.290 6.733 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -19.512 -1.003 8.945 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.844 0.136 8.988 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -21.814 -0.695 7.040 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -20.288 -1.252 6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -21.111 -3.298 6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -20.391 -2.872 8.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -22.656 -3.644 8.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -22.539 -2.013 9.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -23.237 -2.426 7.780 1.00 0.00 H new ATOM 103 N ALA A 7 -17.822 3.568 8.658 1.00 0.00 N ATOM 104 CA ALA A 7 -17.313 4.870 8.258 1.00 0.00 C ATOM 105 C ALA A 7 -15.928 5.078 8.841 1.00 0.00 C ATOM 106 O ALA A 7 -14.964 5.327 8.117 1.00 0.00 O ATOM 107 CB ALA A 7 -18.259 5.975 8.704 1.00 0.00 C ATOM 0 H ALA A 7 -18.430 3.586 9.477 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.246 4.907 7.171 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.861 6.942 8.395 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -19.237 5.823 8.247 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.358 5.953 9.789 1.00 0.00 H new ATOM 113 N ILE A 8 -15.835 4.947 10.157 1.00 0.00 N ATOM 114 CA ILE A 8 -14.559 5.092 10.840 1.00 0.00 C ATOM 115 C ILE A 8 -13.581 4.044 10.331 1.00 0.00 C ATOM 116 O ILE A 8 -12.365 4.215 10.421 1.00 0.00 O ATOM 117 CB ILE A 8 -14.704 4.962 12.372 1.00 0.00 C ATOM 118 CG1 ILE A 8 -13.327 4.873 13.034 1.00 0.00 C ATOM 119 CG2 ILE A 8 -15.548 3.746 12.734 1.00 0.00 C ATOM 120 CD1 ILE A 8 -13.379 4.422 14.477 1.00 0.00 C ATOM 0 H ILE A 8 -16.624 4.742 10.770 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.183 6.092 10.625 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.211 5.852 12.743 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.704 4.181 12.467 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.845 5.849 12.984 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -15.637 3.674 13.818 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.540 3.848 12.295 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.072 2.845 12.349 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.368 4.382 14.882 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -13.975 5.127 15.057 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.832 3.432 14.533 1.00 0.00 H new ATOM 132 N LYS A 9 -14.126 2.961 9.782 1.00 0.00 N ATOM 133 CA LYS A 9 -13.306 1.886 9.241 1.00 0.00 C ATOM 134 C LYS A 9 -12.605 2.344 7.971 1.00 0.00 C ATOM 135 O LYS A 9 -11.381 2.265 7.863 1.00 0.00 O ATOM 136 CB LYS A 9 -14.163 0.653 8.954 1.00 0.00 C ATOM 137 CG LYS A 9 -13.608 -0.626 9.561 1.00 0.00 C ATOM 138 CD LYS A 9 -14.406 -1.053 10.782 1.00 0.00 C ATOM 139 CE LYS A 9 -14.403 -2.565 10.947 1.00 0.00 C ATOM 140 NZ LYS A 9 -14.716 -2.970 12.346 1.00 0.00 N ATOM 0 H LYS A 9 -15.131 2.807 9.701 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.552 1.621 9.982 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -15.169 0.822 9.339 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.252 0.525 7.875 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.626 -1.422 8.816 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.565 -0.475 9.841 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.986 -0.588 11.674 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.432 -0.698 10.690 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.134 -3.006 10.269 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.427 -2.959 10.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.704 -4.007 12.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.004 -2.570 12.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.658 -2.615 12.608 1.00 0.00 H new ATOM 154 N LYS A 10 -13.386 2.834 7.015 1.00 0.00 N ATOM 155 CA LYS A 10 -12.824 3.314 5.760 1.00 0.00 C ATOM 156 C LYS A 10 -11.699 4.303 6.039 1.00 0.00 C ATOM 157 O LYS A 10 -10.645 4.266 5.400 1.00 0.00 O ATOM 158 CB LYS A 10 -13.912 3.960 4.890 1.00 0.00 C ATOM 159 CG LYS A 10 -14.005 5.473 5.027 1.00 0.00 C ATOM 160 CD LYS A 10 -15.333 5.998 4.509 1.00 0.00 C ATOM 161 CE LYS A 10 -15.263 6.317 3.024 1.00 0.00 C ATOM 162 NZ LYS A 10 -16.405 7.165 2.585 1.00 0.00 N ATOM 0 H LYS A 10 -14.401 2.909 7.084 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.416 2.465 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.721 3.712 3.846 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -14.876 3.523 5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.885 5.753 6.074 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -13.188 5.940 4.477 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.113 5.258 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.612 6.895 5.062 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -14.326 6.829 2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.259 5.389 2.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -16.321 7.360 1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.299 6.666 2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.394 8.062 3.112 1.00 0.00 H new ATOM 176 N ALA A 11 -11.923 5.176 7.015 1.00 0.00 N ATOM 177 CA ALA A 11 -10.919 6.156 7.392 1.00 0.00 C ATOM 178 C ALA A 11 -9.727 5.455 8.019 1.00 0.00 C ATOM 179 O ALA A 11 -8.580 5.849 7.811 1.00 0.00 O ATOM 180 CB ALA A 11 -11.505 7.185 8.347 1.00 0.00 C ATOM 0 H ALA A 11 -12.787 5.223 7.555 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.586 6.682 6.498 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.737 7.910 8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.335 7.699 7.863 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.863 6.684 9.246 1.00 0.00 H new ATOM 186 N GLY A 12 -10.008 4.395 8.769 1.00 0.00 N ATOM 187 CA GLY A 12 -8.946 3.637 9.392 1.00 0.00 C ATOM 188 C GLY A 12 -8.035 3.023 8.353 1.00 0.00 C ATOM 189 O GLY A 12 -6.911 2.619 8.654 1.00 0.00 O ATOM 0 H GLY A 12 -10.950 4.050 8.955 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.368 4.287 10.049 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.373 2.852 10.016 1.00 0.00 H new ATOM 193 N ALA A 13 -8.524 2.968 7.115 1.00 0.00 N ATOM 194 CA ALA A 13 -7.751 2.417 6.013 1.00 0.00 C ATOM 195 C ALA A 13 -6.783 3.462 5.478 1.00 0.00 C ATOM 196 O ALA A 13 -5.598 3.189 5.289 1.00 0.00 O ATOM 197 CB ALA A 13 -8.676 1.931 4.908 1.00 0.00 C ATOM 0 H ALA A 13 -9.453 3.299 6.854 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.177 1.566 6.379 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.083 1.522 4.091 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.336 1.157 5.300 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.273 2.765 4.540 1.00 0.00 H new ATOM 203 N ALA A 14 -7.297 4.666 5.249 1.00 0.00 N ATOM 204 CA ALA A 14 -6.474 5.759 4.751 1.00 0.00 C ATOM 205 C ALA A 14 -5.354 6.069 5.732 1.00 0.00 C ATOM 206 O ALA A 14 -4.172 5.999 5.391 1.00 0.00 O ATOM 207 CB ALA A 14 -7.326 6.994 4.505 1.00 0.00 C ATOM 0 H ALA A 14 -8.276 4.908 5.400 1.00 0.00 H new ATOM 0 HA ALA A 14 -6.028 5.455 3.804 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.696 7.802 4.133 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.095 6.764 3.768 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.798 7.302 5.438 1.00 0.00 H new ATOM 213 N ILE A 15 -5.735 6.397 6.960 1.00 0.00 N ATOM 214 CA ILE A 15 -4.761 6.701 7.997 1.00 0.00 C ATOM 215 C ILE A 15 -3.780 5.548 8.149 1.00 0.00 C ATOM 216 O ILE A 15 -2.580 5.756 8.322 1.00 0.00 O ATOM 217 CB ILE A 15 -5.439 6.970 9.355 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.449 8.111 9.228 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.395 7.294 10.414 1.00 0.00 C ATOM 220 CD1 ILE A 15 -7.765 7.831 9.917 1.00 0.00 C ATOM 0 H ILE A 15 -6.708 6.459 7.260 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.232 7.604 7.692 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.972 6.071 9.662 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.014 9.019 9.647 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.635 8.305 8.172 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.890 7.481 11.367 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.711 6.452 10.520 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.836 8.181 10.115 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.433 8.683 9.786 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -8.221 6.942 9.482 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.591 7.666 10.980 1.00 0.00 H new ATOM 232 N GLY A 16 -4.303 4.329 8.066 1.00 0.00 N ATOM 233 CA GLY A 16 -3.460 3.156 8.179 1.00 0.00 C ATOM 234 C GLY A 16 -2.324 3.185 7.179 1.00 0.00 C ATOM 235 O GLY A 16 -1.196 2.809 7.498 1.00 0.00 O ATOM 0 H GLY A 16 -5.294 4.134 7.923 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -3.054 3.095 9.189 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.060 2.260 8.022 1.00 0.00 H new ATOM 239 N LYS A 17 -2.621 3.646 5.967 1.00 0.00 N ATOM 240 CA LYS A 17 -1.614 3.737 4.920 1.00 0.00 C ATOM 241 C LYS A 17 -0.504 4.691 5.340 1.00 0.00 C ATOM 242 O LYS A 17 0.677 4.432 5.108 1.00 0.00 O ATOM 243 CB LYS A 17 -2.244 4.209 3.609 1.00 0.00 C ATOM 244 CG LYS A 17 -1.241 4.785 2.624 1.00 0.00 C ATOM 245 CD LYS A 17 -1.463 6.273 2.407 1.00 0.00 C ATOM 246 CE LYS A 17 -1.568 6.611 0.929 1.00 0.00 C ATOM 247 NZ LYS A 17 -0.277 7.106 0.379 1.00 0.00 N ATOM 0 H LYS A 17 -3.550 3.961 5.688 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.188 2.746 4.763 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.760 3.370 3.141 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.999 4.964 3.830 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.229 4.617 2.994 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.323 4.261 1.672 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.374 6.584 2.918 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.641 6.833 2.852 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.883 5.726 0.376 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.338 7.368 0.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.391 7.325 -0.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.011 7.965 0.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.453 6.374 0.494 1.00 0.00 H new ATOM 261 N GLY A 18 -0.895 5.794 5.968 1.00 0.00 N ATOM 262 CA GLY A 18 0.075 6.772 6.423 1.00 0.00 C ATOM 263 C GLY A 18 1.120 6.155 7.331 1.00 0.00 C ATOM 264 O GLY A 18 2.321 6.309 7.103 1.00 0.00 O ATOM 0 H GLY A 18 -1.867 6.028 6.170 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.565 7.225 5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.439 7.573 6.954 1.00 0.00 H new ATOM 268 N LEU A 19 0.663 5.449 8.360 1.00 0.00 N ATOM 269 CA LEU A 19 1.567 4.799 9.301 1.00 0.00 C ATOM 270 C LEU A 19 2.572 3.927 8.561 1.00 0.00 C ATOM 271 O LEU A 19 3.750 3.882 8.914 1.00 0.00 O ATOM 272 CB LEU A 19 0.775 3.953 10.301 1.00 0.00 C ATOM 273 CG LEU A 19 0.208 4.723 11.494 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.806 3.874 12.247 1.00 0.00 C ATOM 275 CD2 LEU A 19 1.328 5.165 12.423 1.00 0.00 C ATOM 0 H LEU A 19 -0.327 5.313 8.563 1.00 0.00 H new ATOM 0 HA LEU A 19 2.110 5.572 9.845 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.049 3.472 9.774 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.422 3.159 10.675 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.300 5.611 11.119 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.198 4.440 13.092 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.624 3.607 11.579 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.323 2.967 12.610 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.907 5.712 13.267 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.864 4.289 12.789 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.017 5.811 11.880 1.00 0.00 H new ATOM 287 N ARG A 20 2.097 3.240 7.528 1.00 0.00 N ATOM 288 CA ARG A 20 2.951 2.374 6.728 1.00 0.00 C ATOM 289 C ARG A 20 4.122 3.161 6.149 1.00 0.00 C ATOM 290 O ARG A 20 5.280 2.768 6.288 1.00 0.00 O ATOM 291 CB ARG A 20 2.145 1.731 5.598 1.00 0.00 C ATOM 292 CG ARG A 20 2.121 0.212 5.655 1.00 0.00 C ATOM 293 CD ARG A 20 0.914 -0.297 6.427 1.00 0.00 C ATOM 294 NE ARG A 20 1.255 -0.651 7.802 1.00 0.00 N ATOM 295 CZ ARG A 20 0.394 -0.594 8.815 1.00 0.00 C ATOM 296 NH1 ARG A 20 -0.854 -0.193 8.610 1.00 0.00 N ATOM 297 NH2 ARG A 20 0.782 -0.939 10.035 1.00 0.00 N ATOM 0 H ARG A 20 1.123 3.267 7.226 1.00 0.00 H new ATOM 0 HA ARG A 20 3.344 1.589 7.374 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.121 2.104 5.636 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.563 2.044 4.641 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.103 -0.191 4.642 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.035 -0.150 6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.137 0.468 6.431 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.500 -1.169 5.920 1.00 0.00 H new ATOM 0 HE ARG A 20 2.207 -0.960 7.997 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.157 0.073 7.673 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.511 -0.151 9.389 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.740 -1.248 10.197 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.122 -0.895 10.812 1.00 0.00 H new ATOM 311 N ALA A 21 3.807 4.278 5.502 1.00 0.00 N ATOM 312 CA ALA A 21 4.826 5.129 4.903 1.00 0.00 C ATOM 313 C ALA A 21 5.847 5.575 5.945 1.00 0.00 C ATOM 314 O ALA A 21 7.050 5.580 5.685 1.00 0.00 O ATOM 315 CB ALA A 21 4.182 6.336 4.242 1.00 0.00 C ATOM 0 H ALA A 21 2.852 4.615 5.379 1.00 0.00 H new ATOM 0 HA ALA A 21 5.350 4.550 4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.955 6.964 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.495 6.002 3.464 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.633 6.910 4.989 1.00 0.00 H new ATOM 321 N ILE A 22 5.359 5.946 7.124 1.00 0.00 N ATOM 322 CA ILE A 22 6.231 6.391 8.203 1.00 0.00 C ATOM 323 C ILE A 22 7.199 5.287 8.609 1.00 0.00 C ATOM 324 O ILE A 22 8.345 5.554 8.969 1.00 0.00 O ATOM 325 CB ILE A 22 5.424 6.834 9.440 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.551 8.043 9.101 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.357 7.157 10.597 1.00 0.00 C ATOM 328 CD1 ILE A 22 5.301 9.148 8.387 1.00 0.00 C ATOM 0 H ILE A 22 4.366 5.947 7.356 1.00 0.00 H new ATOM 0 HA ILE A 22 6.791 7.246 7.825 1.00 0.00 H new ATOM 0 HB ILE A 22 4.774 6.013 9.742 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.719 7.717 8.477 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.122 8.441 10.021 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.770 7.468 11.462 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.939 6.272 10.853 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.031 7.963 10.307 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.620 9.973 8.178 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.116 9.501 9.018 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.707 8.766 7.450 1.00 0.00 H new ATOM 340 N ASN A 23 6.732 4.045 8.544 1.00 0.00 N ATOM 341 CA ASN A 23 7.560 2.899 8.899 1.00 0.00 C ATOM 342 C ASN A 23 8.745 2.779 7.948 1.00 0.00 C ATOM 343 O ASN A 23 9.902 2.827 8.370 1.00 0.00 O ATOM 344 CB ASN A 23 6.731 1.613 8.867 1.00 0.00 C ATOM 345 CG ASN A 23 6.729 0.892 10.200 1.00 0.00 C ATOM 346 OD1 ASN A 23 6.670 1.517 11.259 1.00 0.00 O ATOM 347 ND2 ASN A 23 6.796 -0.435 10.155 1.00 0.00 N ATOM 0 H ASN A 23 5.785 3.807 8.249 1.00 0.00 H new ATOM 0 HA ASN A 23 7.938 3.050 9.910 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.706 1.852 8.585 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.126 0.949 8.099 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.800 -0.975 11.020 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.843 -0.913 9.255 1.00 0.00 H new ATOM 354 N ILE A 24 8.451 2.628 6.661 1.00 0.00 N ATOM 355 CA ILE A 24 9.488 2.509 5.653 1.00 0.00 C ATOM 356 C ILE A 24 10.429 3.706 5.697 1.00 0.00 C ATOM 357 O ILE A 24 11.603 3.597 5.342 1.00 0.00 O ATOM 358 CB ILE A 24 8.882 2.389 4.244 1.00 0.00 C ATOM 359 CG1 ILE A 24 8.161 3.682 3.860 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.928 1.206 4.175 1.00 0.00 C ATOM 361 CD1 ILE A 24 8.457 4.143 2.450 1.00 0.00 C ATOM 0 H ILE A 24 7.500 2.586 6.295 1.00 0.00 H new ATOM 0 HA ILE A 24 10.051 1.602 5.874 1.00 0.00 H new ATOM 0 HB ILE A 24 9.691 2.222 3.533 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.086 3.535 3.967 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.446 4.469 4.558 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.508 1.135 3.172 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.469 0.289 4.408 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.123 1.345 4.896 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.912 5.065 2.247 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.527 4.322 2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.146 3.374 1.743 1.00 0.00 H new ATOM 373 N ALA A 25 9.913 4.845 6.148 1.00 0.00 N ATOM 374 CA ALA A 25 10.719 6.052 6.249 1.00 0.00 C ATOM 375 C ALA A 25 11.605 5.997 7.481 1.00 0.00 C ATOM 376 O ALA A 25 12.746 6.461 7.460 1.00 0.00 O ATOM 377 CB ALA A 25 9.833 7.288 6.277 1.00 0.00 C ATOM 0 H ALA A 25 8.944 4.955 6.448 1.00 0.00 H new ATOM 0 HA ALA A 25 11.359 6.114 5.369 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.455 8.180 6.353 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.243 7.334 5.362 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.165 7.237 7.137 1.00 0.00 H new ATOM 383 N SER A 26 11.082 5.409 8.547 1.00 0.00 N ATOM 384 CA SER A 26 11.836 5.271 9.782 1.00 0.00 C ATOM 385 C SER A 26 12.975 4.278 9.585 1.00 0.00 C ATOM 386 O SER A 26 13.894 4.203 10.399 1.00 0.00 O ATOM 387 CB SER A 26 10.923 4.805 10.917 1.00 0.00 C ATOM 388 OG SER A 26 11.066 3.414 11.148 1.00 0.00 O ATOM 0 H SER A 26 10.139 5.021 8.581 1.00 0.00 H new ATOM 0 HA SER A 26 12.251 6.243 10.049 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.161 5.354 11.828 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.886 5.031 10.670 1.00 0.00 H new ATOM 0 HG SER A 26 10.747 2.918 10.365 1.00 0.00 H new ATOM 394 N THR A 27 12.908 3.519 8.493 1.00 0.00 N ATOM 395 CA THR A 27 13.939 2.533 8.188 1.00 0.00 C ATOM 396 C THR A 27 15.037 3.146 7.326 1.00 0.00 C ATOM 397 O THR A 27 16.224 2.888 7.535 1.00 0.00 O ATOM 398 CB THR A 27 13.329 1.326 7.477 1.00 0.00 C ATOM 399 OG1 THR A 27 12.125 1.685 6.823 1.00 0.00 O ATOM 400 CG2 THR A 27 13.018 0.177 8.411 1.00 0.00 C ATOM 0 H THR A 27 12.154 3.568 7.808 1.00 0.00 H new ATOM 0 HA THR A 27 14.381 2.203 9.128 1.00 0.00 H new ATOM 0 HB THR A 27 14.084 0.999 6.762 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.330 2.241 6.043 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.587 -0.648 7.843 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.936 -0.156 8.896 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.307 0.506 9.168 1.00 0.00 H new ATOM 408 N ALA A 28 14.632 3.955 6.353 1.00 0.00 N ATOM 409 CA ALA A 28 15.577 4.604 5.454 1.00 0.00 C ATOM 410 C ALA A 28 16.717 5.256 6.225 1.00 0.00 C ATOM 411 O ALA A 28 17.875 4.863 6.091 1.00 0.00 O ATOM 412 CB ALA A 28 14.862 5.633 4.594 1.00 0.00 C ATOM 0 H ALA A 28 13.654 4.177 6.167 1.00 0.00 H new ATOM 0 HA ALA A 28 16.007 3.839 4.807 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.579 6.111 3.927 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.089 5.140 4.004 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.404 6.387 5.234 1.00 0.00 H new ATOM 418 N HIS A 29 16.382 6.256 7.031 1.00 0.00 N ATOM 419 CA HIS A 29 17.382 6.963 7.821 1.00 0.00 C ATOM 420 C HIS A 29 18.329 5.979 8.498 1.00 0.00 C ATOM 421 O HIS A 29 19.532 6.222 8.589 1.00 0.00 O ATOM 422 CB HIS A 29 16.711 7.859 8.866 1.00 0.00 C ATOM 423 CG HIS A 29 16.116 7.106 10.017 1.00 0.00 C ATOM 424 ND1 HIS A 29 16.874 6.475 10.981 1.00 0.00 N ATOM 425 CD2 HIS A 29 14.823 6.894 10.361 1.00 0.00 C ATOM 426 CE1 HIS A 29 16.073 5.906 11.866 1.00 0.00 C ATOM 427 NE2 HIS A 29 14.825 6.147 11.512 1.00 0.00 N ATOM 0 H HIS A 29 15.428 6.595 7.155 1.00 0.00 H new ATOM 0 HA HIS A 29 17.962 7.593 7.147 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.446 8.568 9.249 1.00 0.00 H new ATOM 0 HB3 HIS A 29 15.928 8.442 8.382 1.00 0.00 H new ATOM 0 HD2 HIS A 29 13.952 7.247 9.828 1.00 0.00 H new ATOM 0 HE1 HIS A 29 16.387 5.341 12.731 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.995 5.829 12.013 1.00 0.00 H new ATOM 436 N ASP A 30 17.779 4.861 8.965 1.00 0.00 N ATOM 437 CA ASP A 30 18.581 3.840 9.624 1.00 0.00 C ATOM 438 C ASP A 30 19.548 3.195 8.637 1.00 0.00 C ATOM 439 O ASP A 30 20.648 2.784 9.007 1.00 0.00 O ATOM 440 CB ASP A 30 17.680 2.774 10.250 1.00 0.00 C ATOM 441 CG ASP A 30 17.961 2.575 11.727 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.480 3.515 12.364 1.00 0.00 O ATOM 443 OD2 ASP A 30 17.663 1.479 12.245 1.00 0.00 O ATOM 0 H ASP A 30 16.785 4.642 8.899 1.00 0.00 H new ATOM 0 HA ASP A 30 19.159 4.319 10.414 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.637 3.060 10.117 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.821 1.829 9.725 1.00 0.00 H new ATOM 448 N VAL A 31 19.134 3.114 7.374 1.00 0.00 N ATOM 449 CA VAL A 31 19.969 2.525 6.335 1.00 0.00 C ATOM 450 C VAL A 31 21.158 3.423 6.022 1.00 0.00 C ATOM 451 O VAL A 31 22.290 3.125 6.403 1.00 0.00 O ATOM 452 CB VAL A 31 19.170 2.269 5.042 1.00 0.00 C ATOM 453 CG1 VAL A 31 19.979 1.419 4.074 1.00 0.00 C ATOM 454 CG2 VAL A 31 17.837 1.607 5.358 1.00 0.00 C ATOM 0 H VAL A 31 18.227 3.449 7.048 1.00 0.00 H new ATOM 0 HA VAL A 31 20.327 1.569 6.718 1.00 0.00 H new ATOM 0 HB VAL A 31 18.968 3.229 4.566 1.00 0.00 H new ATOM 0 HG11 VAL A 31 19.399 1.249 3.167 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.904 1.937 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 31 20.214 0.462 4.539 1.00 0.00 H new ATOM 0 HG21 VAL A 31 17.288 1.435 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 31 18.013 0.655 5.858 1.00 0.00 H new ATOM 0 HG23 VAL A 31 17.254 2.257 6.010 1.00 0.00 H new ATOM 464 N TYR A 32 20.894 4.530 5.337 1.00 0.00 N ATOM 465 CA TYR A 32 21.950 5.473 4.993 1.00 0.00 C ATOM 466 C TYR A 32 22.920 5.605 6.158 1.00 0.00 C ATOM 467 O TYR A 32 24.116 5.828 5.971 1.00 0.00 O ATOM 468 CB TYR A 32 21.357 6.840 4.651 1.00 0.00 C ATOM 469 CG TYR A 32 20.577 6.858 3.356 1.00 0.00 C ATOM 470 CD1 TYR A 32 21.183 6.515 2.155 1.00 0.00 C ATOM 471 CD2 TYR A 32 19.236 7.220 3.337 1.00 0.00 C ATOM 472 CE1 TYR A 32 20.474 6.531 0.969 1.00 0.00 C ATOM 473 CE2 TYR A 32 18.520 7.238 2.155 1.00 0.00 C ATOM 474 CZ TYR A 32 19.144 6.892 0.974 1.00 0.00 C ATOM 475 OH TYR A 32 18.435 6.908 -0.205 1.00 0.00 O ATOM 0 H TYR A 32 19.964 4.795 5.011 1.00 0.00 H new ATOM 0 HA TYR A 32 22.484 5.098 4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.702 7.156 5.463 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.163 7.571 4.589 1.00 0.00 H new ATOM 0 HD1 TYR A 32 22.225 6.231 2.147 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.745 7.492 4.260 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.960 6.262 0.043 1.00 0.00 H new ATOM 0 HE2 TYR A 32 17.478 7.521 2.156 1.00 0.00 H new ATOM 0 HH TYR A 32 17.511 7.184 -0.028 1.00 0.00 H new ATOM 485 N SER A 33 22.382 5.453 7.362 1.00 0.00 N ATOM 486 CA SER A 33 23.171 5.539 8.581 1.00 0.00 C ATOM 487 C SER A 33 24.275 4.492 8.591 1.00 0.00 C ATOM 488 O SER A 33 25.460 4.820 8.542 1.00 0.00 O ATOM 489 CB SER A 33 22.266 5.335 9.790 1.00 0.00 C ATOM 490 OG SER A 33 22.463 6.350 10.759 1.00 0.00 O ATOM 0 H SER A 33 21.391 5.268 7.519 1.00 0.00 H new ATOM 0 HA SER A 33 23.631 6.526 8.624 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.224 5.332 9.470 1.00 0.00 H new ATOM 0 HB3 SER A 33 22.465 4.360 10.236 1.00 0.00 H new ATOM 0 HG SER A 33 21.868 6.194 11.522 1.00 0.00 H new ATOM 496 N PHE A 34 23.871 3.229 8.653 1.00 0.00 N ATOM 497 CA PHE A 34 24.817 2.121 8.669 1.00 0.00 C ATOM 498 C PHE A 34 25.116 1.651 7.252 1.00 0.00 C ATOM 499 O PHE A 34 25.469 0.494 7.028 1.00 0.00 O ATOM 500 CB PHE A 34 24.263 0.963 9.500 1.00 0.00 C ATOM 501 CG PHE A 34 24.203 1.258 10.971 1.00 0.00 C ATOM 502 CD1 PHE A 34 25.339 1.161 11.757 1.00 0.00 C ATOM 503 CD2 PHE A 34 23.010 1.634 11.567 1.00 0.00 C ATOM 504 CE1 PHE A 34 25.287 1.432 13.111 1.00 0.00 C ATOM 505 CE2 PHE A 34 22.951 1.907 12.920 1.00 0.00 C ATOM 506 CZ PHE A 34 24.091 1.806 13.693 1.00 0.00 C ATOM 0 H PHE A 34 22.892 2.947 8.693 1.00 0.00 H new ATOM 0 HA PHE A 34 25.745 2.469 9.122 1.00 0.00 H new ATOM 0 HB2 PHE A 34 23.262 0.718 9.145 1.00 0.00 H new ATOM 0 HB3 PHE A 34 24.883 0.081 9.339 1.00 0.00 H new ATOM 0 HD1 PHE A 34 26.276 0.870 11.307 1.00 0.00 H new ATOM 0 HD2 PHE A 34 22.116 1.715 10.967 1.00 0.00 H new ATOM 0 HE1 PHE A 34 26.180 1.352 13.713 1.00 0.00 H new ATOM 0 HE2 PHE A 34 22.015 2.199 13.373 1.00 0.00 H new ATOM 0 HZ PHE A 34 24.048 2.019 14.751 1.00 0.00 H new ATOM 516 N PHE A 35 24.967 2.562 6.299 1.00 0.00 N ATOM 517 CA PHE A 35 25.216 2.254 4.896 1.00 0.00 C ATOM 518 C PHE A 35 26.648 2.592 4.502 1.00 0.00 C ATOM 519 O PHE A 35 27.265 1.888 3.702 1.00 0.00 O ATOM 520 CB PHE A 35 24.237 3.011 4.000 1.00 0.00 C ATOM 521 CG PHE A 35 23.408 2.110 3.138 1.00 0.00 C ATOM 522 CD1 PHE A 35 23.009 0.864 3.592 1.00 0.00 C ATOM 523 CD2 PHE A 35 23.044 2.507 1.864 1.00 0.00 C ATOM 524 CE1 PHE A 35 22.263 0.025 2.784 1.00 0.00 C ATOM 525 CE2 PHE A 35 22.295 1.678 1.054 1.00 0.00 C ATOM 526 CZ PHE A 35 21.905 0.435 1.513 1.00 0.00 C ATOM 0 H PHE A 35 24.674 3.523 6.473 1.00 0.00 H new ATOM 0 HA PHE A 35 25.068 1.183 4.761 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.577 3.615 4.623 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.794 3.699 3.365 1.00 0.00 H new ATOM 0 HD1 PHE A 35 23.283 0.544 4.587 1.00 0.00 H new ATOM 0 HD2 PHE A 35 23.349 3.477 1.499 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.961 -0.947 3.145 1.00 0.00 H new ATOM 0 HE2 PHE A 35 22.014 2.001 0.062 1.00 0.00 H new ATOM 0 HZ PHE A 35 21.321 -0.216 0.880 1.00 0.00 H new ATOM 536 N LYS A 36 27.175 3.670 5.069 1.00 0.00 N ATOM 537 CA LYS A 36 28.537 4.096 4.775 1.00 0.00 C ATOM 538 C LYS A 36 29.458 2.892 4.621 1.00 0.00 C ATOM 539 O LYS A 36 30.178 2.773 3.629 1.00 0.00 O ATOM 540 CB LYS A 36 29.057 5.019 5.877 1.00 0.00 C ATOM 541 CG LYS A 36 29.086 6.485 5.478 1.00 0.00 C ATOM 542 CD LYS A 36 27.711 7.122 5.588 1.00 0.00 C ATOM 543 CE LYS A 36 27.770 8.622 5.345 1.00 0.00 C ATOM 544 NZ LYS A 36 26.552 9.315 5.847 1.00 0.00 N ATOM 0 H LYS A 36 26.681 4.264 5.734 1.00 0.00 H new ATOM 0 HA LYS A 36 28.526 4.645 3.833 1.00 0.00 H new ATOM 0 HB2 LYS A 36 28.431 4.904 6.762 1.00 0.00 H new ATOM 0 HB3 LYS A 36 30.063 4.707 6.156 1.00 0.00 H new ATOM 0 HG2 LYS A 36 29.788 7.022 6.115 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.449 6.577 4.454 1.00 0.00 H new ATOM 0 HD2 LYS A 36 27.037 6.662 4.866 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.298 6.929 6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 36 28.651 9.035 5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 36 27.882 8.813 4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 26.632 10.335 5.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 25.713 8.940 5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 26.458 9.155 6.870 1.00 0.00 H new ATOM 558 N PRO A 37 29.445 1.975 5.602 1.00 0.00 N ATOM 559 CA PRO A 37 30.276 0.772 5.569 1.00 0.00 C ATOM 560 C PRO A 37 29.681 -0.309 4.671 1.00 0.00 C ATOM 561 O PRO A 37 29.590 -1.475 5.056 1.00 0.00 O ATOM 562 CB PRO A 37 30.280 0.319 7.025 1.00 0.00 C ATOM 563 CG PRO A 37 28.963 0.770 7.562 1.00 0.00 C ATOM 564 CD PRO A 37 28.612 2.038 6.820 1.00 0.00 C ATOM 0 HA PRO A 37 31.270 0.962 5.164 1.00 0.00 H new ATOM 0 HB2 PRO A 37 30.391 -0.762 7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 37 31.107 0.765 7.577 1.00 0.00 H new ATOM 0 HG2 PRO A 37 28.200 0.007 7.410 1.00 0.00 H new ATOM 0 HG3 PRO A 37 29.023 0.952 8.635 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.550 2.078 6.577 1.00 0.00 H new ATOM 0 HD3 PRO A 37 28.837 2.924 7.413 1.00 0.00 H new ATOM 572 N LYS A 38 29.271 0.094 3.473 1.00 0.00 N ATOM 573 CA LYS A 38 28.677 -0.823 2.511 1.00 0.00 C ATOM 574 C LYS A 38 28.391 -0.102 1.198 1.00 0.00 C ATOM 575 O LYS A 38 29.068 -0.329 0.196 1.00 0.00 O ATOM 576 CB LYS A 38 27.387 -1.420 3.076 1.00 0.00 C ATOM 577 CG LYS A 38 26.974 -2.722 2.410 1.00 0.00 C ATOM 578 CD LYS A 38 27.720 -3.909 2.999 1.00 0.00 C ATOM 579 CE LYS A 38 27.236 -4.225 4.405 1.00 0.00 C ATOM 580 NZ LYS A 38 28.336 -4.732 5.271 1.00 0.00 N ATOM 0 H LYS A 38 29.341 1.057 3.145 1.00 0.00 H new ATOM 0 HA LYS A 38 29.383 -1.631 2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.515 -1.593 4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.582 -0.694 2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 38 25.901 -2.869 2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.170 -2.663 1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.582 -4.781 2.360 1.00 0.00 H new ATOM 0 HD3 LYS A 38 28.789 -3.695 3.020 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.807 -3.328 4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.440 -4.968 4.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 27.964 -4.935 6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 28.729 -5.602 4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 29.084 -4.013 5.339 1.00 0.00 H new ATOM 594 N HIS A 39 27.389 0.775 1.225 1.00 0.00 N ATOM 595 CA HIS A 39 27.000 1.552 0.051 1.00 0.00 C ATOM 596 C HIS A 39 27.333 0.819 -1.246 1.00 0.00 C ATOM 597 O HIS A 39 26.513 0.069 -1.776 1.00 0.00 O ATOM 598 CB HIS A 39 27.693 2.917 0.070 1.00 0.00 C ATOM 599 CG HIS A 39 26.789 4.040 0.470 1.00 0.00 C ATOM 600 ND1 HIS A 39 25.709 3.868 1.307 1.00 0.00 N ATOM 601 CD2 HIS A 39 26.807 5.354 0.145 1.00 0.00 C ATOM 602 CE1 HIS A 39 25.101 5.027 1.482 1.00 0.00 C ATOM 603 NE2 HIS A 39 25.748 5.946 0.788 1.00 0.00 N ATOM 0 H HIS A 39 26.828 0.966 2.055 1.00 0.00 H new ATOM 0 HA HIS A 39 25.920 1.691 0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 39 28.537 2.878 0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 39 28.099 3.123 -0.920 1.00 0.00 H new ATOM 0 HD1 HIS A 39 25.423 2.983 1.726 1.00 0.00 H new ATOM 0 HD2 HIS A 39 27.521 5.845 -0.500 1.00 0.00 H new ATOM 0 HE1 HIS A 39 24.224 5.195 2.089 1.00 0.00 H new ATOM 612 N LYS A 40 28.544 1.043 -1.750 1.00 0.00 N ATOM 613 CA LYS A 40 28.989 0.405 -2.984 1.00 0.00 C ATOM 614 C LYS A 40 30.211 1.121 -3.554 1.00 0.00 C ATOM 615 O LYS A 40 30.758 2.030 -2.930 1.00 0.00 O ATOM 616 CB LYS A 40 27.859 0.398 -4.015 1.00 0.00 C ATOM 617 CG LYS A 40 27.034 1.674 -4.022 1.00 0.00 C ATOM 618 CD LYS A 40 26.514 1.994 -5.415 1.00 0.00 C ATOM 619 CE LYS A 40 25.992 3.418 -5.499 1.00 0.00 C ATOM 620 NZ LYS A 40 24.520 3.486 -5.288 1.00 0.00 N ATOM 0 H LYS A 40 29.234 1.661 -1.323 1.00 0.00 H new ATOM 0 HA LYS A 40 29.267 -0.624 -2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 40 28.284 0.245 -5.007 1.00 0.00 H new ATOM 0 HB3 LYS A 40 27.202 -0.449 -3.816 1.00 0.00 H new ATOM 0 HG2 LYS A 40 26.195 1.570 -3.334 1.00 0.00 H new ATOM 0 HG3 LYS A 40 27.642 2.503 -3.660 1.00 0.00 H new ATOM 0 HD2 LYS A 40 27.312 1.854 -6.144 1.00 0.00 H new ATOM 0 HD3 LYS A 40 25.718 1.297 -5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 40 26.494 4.033 -4.752 1.00 0.00 H new ATOM 0 HE3 LYS A 40 26.238 3.837 -6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 24.205 4.475 -5.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 24.038 2.921 -6.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 24.286 3.110 -4.347 1.00 0.00 H new ATOM 634 N LYS A 41 30.635 0.701 -4.743 1.00 0.00 N ATOM 635 CA LYS A 41 31.793 1.297 -5.402 1.00 0.00 C ATOM 636 C LYS A 41 31.889 2.790 -5.106 1.00 0.00 C ATOM 637 O LYS A 41 32.984 3.337 -4.970 1.00 0.00 O ATOM 638 CB LYS A 41 31.715 1.073 -6.914 1.00 0.00 C ATOM 639 CG LYS A 41 30.300 1.132 -7.465 1.00 0.00 C ATOM 640 CD LYS A 41 30.037 0.000 -8.443 1.00 0.00 C ATOM 641 CE LYS A 41 30.423 0.386 -9.861 1.00 0.00 C ATOM 642 NZ LYS A 41 31.319 -0.624 -10.488 1.00 0.00 N ATOM 0 H LYS A 41 30.193 -0.052 -5.271 1.00 0.00 H new ATOM 0 HA LYS A 41 32.687 0.812 -5.010 1.00 0.00 H new ATOM 0 HB2 LYS A 41 32.323 1.825 -7.416 1.00 0.00 H new ATOM 0 HB3 LYS A 41 32.149 0.102 -7.152 1.00 0.00 H new ATOM 0 HG2 LYS A 41 29.586 1.078 -6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 41 30.142 2.089 -7.963 1.00 0.00 H new ATOM 0 HD2 LYS A 41 30.600 -0.882 -8.139 1.00 0.00 H new ATOM 0 HD3 LYS A 41 28.981 -0.270 -8.413 1.00 0.00 H new ATOM 0 HE2 LYS A 41 29.522 0.497 -10.465 1.00 0.00 H new ATOM 0 HE3 LYS A 41 30.921 1.356 -9.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 31.559 -0.323 -11.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 32.190 -0.712 -9.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 30.835 -1.544 -10.522 1.00 0.00 H new ATOM 656 N LYS A 42 30.738 3.444 -5.009 1.00 0.00 N ATOM 657 CA LYS A 42 30.691 4.874 -4.731 1.00 0.00 C ATOM 658 C LYS A 42 31.257 5.182 -3.349 1.00 0.00 C ATOM 659 O LYS A 42 32.162 6.037 -3.257 1.00 0.00 O ATOM 660 CB LYS A 42 29.253 5.384 -4.832 1.00 0.00 C ATOM 661 CG LYS A 42 28.815 5.684 -6.255 1.00 0.00 C ATOM 662 CD LYS A 42 29.096 7.129 -6.630 1.00 0.00 C ATOM 663 CE LYS A 42 27.823 7.958 -6.641 1.00 0.00 C ATOM 664 NZ LYS A 42 27.386 8.283 -8.027 1.00 0.00 N ATOM 665 OXT LYS A 42 30.791 4.563 -2.368 1.00 0.00 O ATOM 0 H LYS A 42 29.823 3.006 -5.119 1.00 0.00 H new ATOM 0 HA LYS A 42 31.305 5.383 -5.474 1.00 0.00 H new ATOM 0 HB2 LYS A 42 28.581 4.641 -4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 42 29.154 6.288 -4.231 1.00 0.00 H new ATOM 0 HG2 LYS A 42 29.336 5.020 -6.945 1.00 0.00 H new ATOM 0 HG3 LYS A 42 27.749 5.480 -6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 42 29.805 7.558 -5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 42 29.565 7.166 -7.613 1.00 0.00 H new ATOM 0 HE2 LYS A 42 27.030 7.413 -6.128 1.00 0.00 H new ATOM 0 HE3 LYS A 42 27.986 8.882 -6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 26.514 8.849 -7.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 28.132 8.825 -8.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 27.206 7.402 -8.550 1.00 0.00 H new TER 679 LYS A 42