USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=9 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+ -126:sc= 0.0375 (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+ 155:sc= 0 (180deg=-0.148) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -138:sc= -0.0477 (180deg=-0.139) USER MOD Single : A 23 ASN : amide:sc= 0.145 X(o=0.14,f=0) USER MOD Single : A 26 SER OG : rot -25:sc= 0.12 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.666 USER MOD Single : A 29 HIS : no HE2:sc= 0.0797 K(o=0.08,f=-0.45) 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 HD1:sc= -6.06! C(o=-6.1!,f=-6.8!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 169:sc= -0.0216 (180deg=-0.179) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.874 7.490 9.071 1.00 0.00 N ATOM 2 CA GLY A 1 -26.522 8.122 10.254 1.00 0.00 C ATOM 3 C GLY A 1 -25.519 8.773 11.184 1.00 0.00 C ATOM 4 O GLY A 1 -24.413 9.122 10.769 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.309 7.856 8.200 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.858 7.713 9.071 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.002 6.459 9.115 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.238 8.871 9.916 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.085 7.367 10.803 1.00 0.00 H new ATOM 10 N LYS A 2 -25.903 8.935 12.445 1.00 0.00 N ATOM 11 CA LYS A 2 -25.026 9.548 13.435 1.00 0.00 C ATOM 12 C LYS A 2 -23.763 8.717 13.625 1.00 0.00 C ATOM 13 O LYS A 2 -23.708 7.552 13.229 1.00 0.00 O ATOM 14 CB LYS A 2 -25.756 9.697 14.772 1.00 0.00 C ATOM 15 CG LYS A 2 -25.476 11.014 15.475 1.00 0.00 C ATOM 16 CD LYS A 2 -26.752 11.811 15.689 1.00 0.00 C ATOM 17 CE LYS A 2 -27.299 12.349 14.377 1.00 0.00 C ATOM 18 NZ LYS A 2 -28.073 13.605 14.573 1.00 0.00 N ATOM 0 H LYS A 2 -26.814 8.651 12.805 1.00 0.00 H new ATOM 0 HA LYS A 2 -24.742 10.536 13.072 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -26.829 9.606 14.603 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -25.466 8.876 15.428 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -25.000 10.821 16.437 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.773 11.601 14.884 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -27.502 11.179 16.165 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -26.555 12.639 16.369 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -26.475 12.534 13.688 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -27.938 11.597 13.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -28.429 13.940 13.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -28.875 13.423 15.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -27.457 14.331 14.991 1.00 0.00 H new ATOM 32 N ILE A 3 -22.751 9.320 14.239 1.00 0.00 N ATOM 33 CA ILE A 3 -21.491 8.631 14.487 1.00 0.00 C ATOM 34 C ILE A 3 -21.084 7.776 13.292 1.00 0.00 C ATOM 35 O ILE A 3 -21.170 6.548 13.334 1.00 0.00 O ATOM 36 CB ILE A 3 -21.587 7.739 15.739 1.00 0.00 C ATOM 37 CG1 ILE A 3 -20.305 6.925 15.915 1.00 0.00 C ATOM 38 CG2 ILE A 3 -22.794 6.820 15.643 1.00 0.00 C ATOM 39 CD1 ILE A 3 -19.694 7.054 17.292 1.00 0.00 C ATOM 0 H ILE A 3 -22.779 10.283 14.574 1.00 0.00 H new ATOM 0 HA ILE A 3 -20.733 9.397 14.649 1.00 0.00 H new ATOM 0 HB ILE A 3 -21.710 8.379 16.612 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -20.521 5.875 15.719 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -19.576 7.245 15.171 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -22.848 6.196 16.535 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -23.702 7.418 15.563 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -22.699 6.186 14.762 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -18.788 6.451 17.346 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -19.447 8.098 17.484 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -20.406 6.707 18.040 1.00 0.00 H new ATOM 51 N PRO A 4 -20.630 8.419 12.204 1.00 0.00 N ATOM 52 CA PRO A 4 -20.202 7.720 10.988 1.00 0.00 C ATOM 53 C PRO A 4 -19.004 6.814 11.237 1.00 0.00 C ATOM 54 O PRO A 4 -17.861 7.194 10.982 1.00 0.00 O ATOM 55 CB PRO A 4 -19.828 8.854 10.028 1.00 0.00 C ATOM 56 CG PRO A 4 -19.581 10.037 10.898 1.00 0.00 C ATOM 57 CD PRO A 4 -20.496 9.880 12.078 1.00 0.00 C ATOM 0 HA PRO A 4 -20.982 7.064 10.602 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -18.942 8.601 9.446 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -20.631 9.049 9.317 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -18.539 10.078 11.215 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -19.788 10.964 10.364 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -20.073 10.325 12.978 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -21.460 10.360 11.908 1.00 0.00 H new ATOM 65 N VAL A 5 -19.272 5.609 11.733 1.00 0.00 N ATOM 66 CA VAL A 5 -18.212 4.651 12.011 1.00 0.00 C ATOM 67 C VAL A 5 -17.701 4.020 10.725 1.00 0.00 C ATOM 68 O VAL A 5 -16.511 3.736 10.596 1.00 0.00 O ATOM 69 CB VAL A 5 -18.682 3.542 12.972 1.00 0.00 C ATOM 70 CG1 VAL A 5 -17.552 2.562 13.254 1.00 0.00 C ATOM 71 CG2 VAL A 5 -19.208 4.146 14.265 1.00 0.00 C ATOM 0 H VAL A 5 -20.211 5.276 11.949 1.00 0.00 H new ATOM 0 HA VAL A 5 -17.403 5.203 12.490 1.00 0.00 H new ATOM 0 HB VAL A 5 -19.495 2.994 12.495 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -17.904 1.787 13.934 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -17.226 2.104 12.320 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -16.716 3.092 13.710 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -19.536 3.349 14.932 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -18.417 4.720 14.747 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.049 4.803 14.044 1.00 0.00 H new ATOM 81 N LYS A 6 -18.597 3.816 9.767 1.00 0.00 N ATOM 82 CA LYS A 6 -18.209 3.239 8.489 1.00 0.00 C ATOM 83 C LYS A 6 -17.282 4.199 7.755 1.00 0.00 C ATOM 84 O LYS A 6 -16.556 3.809 6.840 1.00 0.00 O ATOM 85 CB LYS A 6 -19.441 2.938 7.633 1.00 0.00 C ATOM 86 CG LYS A 6 -20.139 1.640 8.007 1.00 0.00 C ATOM 87 CD LYS A 6 -21.601 1.655 7.591 1.00 0.00 C ATOM 88 CE LYS A 6 -21.756 1.465 6.092 1.00 0.00 C ATOM 89 NZ LYS A 6 -22.169 2.724 5.411 1.00 0.00 N ATOM 0 H LYS A 6 -19.589 4.040 9.851 1.00 0.00 H new ATOM 0 HA LYS A 6 -17.686 2.301 8.673 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -20.149 3.762 7.727 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -19.143 2.892 6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -19.632 0.802 7.529 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -20.067 1.484 9.083 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -22.138 0.865 8.116 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -22.055 2.601 7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -20.813 1.117 5.671 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -22.496 0.689 5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -22.264 2.551 4.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -23.082 3.043 5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -21.450 3.458 5.573 1.00 0.00 H new ATOM 103 N ALA A 7 -17.299 5.458 8.185 1.00 0.00 N ATOM 104 CA ALA A 7 -16.452 6.481 7.590 1.00 0.00 C ATOM 105 C ALA A 7 -15.116 6.523 8.308 1.00 0.00 C ATOM 106 O ALA A 7 -14.060 6.624 7.684 1.00 0.00 O ATOM 107 CB ALA A 7 -17.133 7.839 7.647 1.00 0.00 C ATOM 0 H ALA A 7 -17.892 5.792 8.945 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.282 6.233 6.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -16.484 8.591 7.197 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.074 7.797 7.099 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.330 8.104 8.686 1.00 0.00 H new ATOM 113 N ILE A 8 -15.174 6.422 9.631 1.00 0.00 N ATOM 114 CA ILE A 8 -13.971 6.423 10.447 1.00 0.00 C ATOM 115 C ILE A 8 -13.205 5.122 10.238 1.00 0.00 C ATOM 116 O ILE A 8 -11.978 5.082 10.342 1.00 0.00 O ATOM 117 CB ILE A 8 -14.307 6.611 11.944 1.00 0.00 C ATOM 118 CG1 ILE A 8 -13.166 7.332 12.660 1.00 0.00 C ATOM 119 CG2 ILE A 8 -14.603 5.275 12.614 1.00 0.00 C ATOM 120 CD1 ILE A 8 -13.532 7.798 14.051 1.00 0.00 C ATOM 0 H ILE A 8 -16.043 6.338 10.159 1.00 0.00 H new ATOM 0 HA ILE A 8 -13.349 7.263 10.137 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.205 7.225 12.014 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.306 6.665 12.722 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.859 8.192 12.065 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.836 5.439 13.666 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -15.454 4.803 12.123 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.731 4.626 12.532 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.677 8.302 14.503 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.372 8.490 13.994 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.811 6.939 14.661 1.00 0.00 H new ATOM 132 N LYS A 9 -13.947 4.064 9.923 1.00 0.00 N ATOM 133 CA LYS A 9 -13.357 2.756 9.674 1.00 0.00 C ATOM 134 C LYS A 9 -12.602 2.769 8.354 1.00 0.00 C ATOM 135 O LYS A 9 -11.435 2.382 8.289 1.00 0.00 O ATOM 136 CB LYS A 9 -14.446 1.679 9.648 1.00 0.00 C ATOM 137 CG LYS A 9 -13.906 0.267 9.498 1.00 0.00 C ATOM 138 CD LYS A 9 -15.030 -0.739 9.311 1.00 0.00 C ATOM 139 CE LYS A 9 -16.000 -0.715 10.480 1.00 0.00 C ATOM 140 NZ LYS A 9 -17.395 -0.434 10.040 1.00 0.00 N ATOM 0 H LYS A 9 -14.963 4.090 9.834 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.659 2.526 10.479 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -15.027 1.740 10.568 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -15.130 1.886 8.825 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.230 0.223 8.644 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.322 0.003 10.380 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.566 -0.519 8.388 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.610 -1.739 9.206 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -15.969 -1.674 10.997 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.686 0.044 11.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -18.063 -0.827 10.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -17.536 0.594 9.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.561 -0.872 9.112 1.00 0.00 H new ATOM 154 N LYS A 10 -13.271 3.234 7.305 1.00 0.00 N ATOM 155 CA LYS A 10 -12.654 3.315 5.988 1.00 0.00 C ATOM 156 C LYS A 10 -11.377 4.135 6.068 1.00 0.00 C ATOM 157 O LYS A 10 -10.385 3.833 5.404 1.00 0.00 O ATOM 158 CB LYS A 10 -13.620 3.939 4.978 1.00 0.00 C ATOM 159 CG LYS A 10 -14.626 2.951 4.411 1.00 0.00 C ATOM 160 CD LYS A 10 -14.635 2.974 2.891 1.00 0.00 C ATOM 161 CE LYS A 10 -15.942 3.529 2.348 1.00 0.00 C ATOM 162 NZ LYS A 10 -16.108 4.975 2.668 1.00 0.00 N ATOM 0 H LYS A 10 -14.237 3.559 7.341 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.412 2.307 5.652 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.157 4.757 5.458 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.047 4.372 4.158 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -14.386 1.946 4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.622 3.189 4.785 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.804 3.580 2.531 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.482 1.964 2.510 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.974 3.390 1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.777 2.967 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.011 5.315 2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.103 5.105 3.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.325 5.516 2.247 1.00 0.00 H new ATOM 176 N ALA A 11 -11.402 5.164 6.907 1.00 0.00 N ATOM 177 CA ALA A 11 -10.240 6.013 7.097 1.00 0.00 C ATOM 178 C ALA A 11 -9.176 5.260 7.876 1.00 0.00 C ATOM 179 O ALA A 11 -7.988 5.330 7.559 1.00 0.00 O ATOM 180 CB ALA A 11 -10.627 7.298 7.815 1.00 0.00 C ATOM 0 H ALA A 11 -12.215 5.427 7.464 1.00 0.00 H new ATOM 0 HA ALA A 11 -9.835 6.283 6.122 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.743 7.921 7.948 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.365 7.838 7.222 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.051 7.057 8.790 1.00 0.00 H new ATOM 186 N GLY A 12 -9.617 4.513 8.883 1.00 0.00 N ATOM 187 CA GLY A 12 -8.696 3.728 9.673 1.00 0.00 C ATOM 188 C GLY A 12 -7.993 2.695 8.822 1.00 0.00 C ATOM 189 O GLY A 12 -6.977 2.129 9.225 1.00 0.00 O ATOM 0 H GLY A 12 -10.595 4.439 9.163 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.959 4.384 10.137 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.235 3.233 10.480 1.00 0.00 H new ATOM 193 N ALA A 13 -8.535 2.462 7.627 1.00 0.00 N ATOM 194 CA ALA A 13 -7.952 1.505 6.698 1.00 0.00 C ATOM 195 C ALA A 13 -6.810 2.150 5.926 1.00 0.00 C ATOM 196 O ALA A 13 -5.677 1.670 5.957 1.00 0.00 O ATOM 197 CB ALA A 13 -9.012 0.977 5.743 1.00 0.00 C ATOM 0 H ALA A 13 -9.377 2.925 7.283 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.555 0.664 7.267 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.559 0.263 5.055 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.800 0.484 6.311 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.437 1.806 5.177 1.00 0.00 H new ATOM 203 N ALA A 14 -7.112 3.253 5.248 1.00 0.00 N ATOM 204 CA ALA A 14 -6.101 3.974 4.486 1.00 0.00 C ATOM 205 C ALA A 14 -5.003 4.466 5.415 1.00 0.00 C ATOM 206 O ALA A 14 -3.822 4.437 5.073 1.00 0.00 O ATOM 207 CB ALA A 14 -6.729 5.138 3.733 1.00 0.00 C ATOM 0 H ALA A 14 -8.044 3.665 5.211 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.662 3.295 3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.959 5.665 3.170 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -7.487 4.761 3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.192 5.823 4.443 1.00 0.00 H new ATOM 213 N ILE A 15 -5.405 4.901 6.606 1.00 0.00 N ATOM 214 CA ILE A 15 -4.455 5.377 7.598 1.00 0.00 C ATOM 215 C ILE A 15 -3.513 4.249 7.988 1.00 0.00 C ATOM 216 O ILE A 15 -2.296 4.426 8.048 1.00 0.00 O ATOM 217 CB ILE A 15 -5.174 5.922 8.853 1.00 0.00 C ATOM 218 CG1 ILE A 15 -4.315 6.985 9.539 1.00 0.00 C ATOM 219 CG2 ILE A 15 -5.512 4.795 9.821 1.00 0.00 C ATOM 220 CD1 ILE A 15 -2.933 6.496 9.911 1.00 0.00 C ATOM 0 H ILE A 15 -6.380 4.932 6.904 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.885 6.195 7.157 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.110 6.384 8.537 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.221 7.847 8.878 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.825 7.328 10.439 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.017 5.206 10.695 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.166 4.076 9.328 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.595 4.296 10.133 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.380 7.302 10.393 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.018 5.653 10.597 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.404 6.180 9.012 1.00 0.00 H new ATOM 232 N GLY A 16 -4.092 3.079 8.232 1.00 0.00 N ATOM 233 CA GLY A 16 -3.300 1.920 8.592 1.00 0.00 C ATOM 234 C GLY A 16 -2.124 1.746 7.658 1.00 0.00 C ATOM 235 O GLY A 16 -0.996 1.526 8.099 1.00 0.00 O ATOM 0 H GLY A 16 -5.097 2.913 8.187 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.941 2.026 9.616 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.925 1.027 8.564 1.00 0.00 H new ATOM 239 N LYS A 17 -2.386 1.867 6.360 1.00 0.00 N ATOM 240 CA LYS A 17 -1.336 1.745 5.358 1.00 0.00 C ATOM 241 C LYS A 17 -0.337 2.882 5.524 1.00 0.00 C ATOM 242 O LYS A 17 0.859 2.720 5.280 1.00 0.00 O ATOM 243 CB LYS A 17 -1.934 1.772 3.948 1.00 0.00 C ATOM 244 CG LYS A 17 -2.739 0.530 3.608 1.00 0.00 C ATOM 245 CD LYS A 17 -4.129 0.585 4.218 1.00 0.00 C ATOM 246 CE LYS A 17 -5.024 -0.514 3.671 1.00 0.00 C ATOM 247 NZ LYS A 17 -6.309 0.027 3.150 1.00 0.00 N ATOM 0 H LYS A 17 -3.315 2.049 5.979 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.825 0.792 5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.574 2.649 3.850 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.128 1.883 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.819 0.432 2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.216 -0.355 3.971 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.056 0.490 5.301 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.579 1.557 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.503 -1.044 2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.228 -1.241 4.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.091 -0.594 3.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.465 0.981 3.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.271 0.073 2.112 1.00 0.00 H new ATOM 261 N GLY A 18 -0.844 4.032 5.959 1.00 0.00 N ATOM 262 CA GLY A 18 0.006 5.186 6.172 1.00 0.00 C ATOM 263 C GLY A 18 1.031 4.937 7.258 1.00 0.00 C ATOM 264 O GLY A 18 2.197 5.309 7.118 1.00 0.00 O ATOM 0 H GLY A 18 -1.831 4.184 6.168 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.516 5.438 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.608 6.045 6.442 1.00 0.00 H new ATOM 268 N LEU A 19 0.600 4.294 8.343 1.00 0.00 N ATOM 269 CA LEU A 19 1.497 3.985 9.448 1.00 0.00 C ATOM 270 C LEU A 19 2.613 3.067 8.971 1.00 0.00 C ATOM 271 O LEU A 19 3.774 3.241 9.332 1.00 0.00 O ATOM 272 CB LEU A 19 0.732 3.327 10.602 1.00 0.00 C ATOM 273 CG LEU A 19 -0.046 4.286 11.508 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.173 3.712 12.910 1.00 0.00 C ATOM 275 CD2 LEU A 19 0.625 5.650 11.554 1.00 0.00 C ATOM 0 H LEU A 19 -0.361 3.980 8.477 1.00 0.00 H new ATOM 0 HA LEU A 19 1.930 4.917 9.811 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.033 2.602 10.185 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.441 2.771 11.215 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.046 4.409 11.091 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.729 4.408 13.539 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.702 2.760 12.867 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.820 3.556 13.331 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.055 6.314 12.203 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.638 5.544 11.942 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.664 6.070 10.549 1.00 0.00 H new ATOM 287 N ARG A 20 2.255 2.098 8.140 1.00 0.00 N ATOM 288 CA ARG A 20 3.235 1.169 7.600 1.00 0.00 C ATOM 289 C ARG A 20 4.195 1.913 6.681 1.00 0.00 C ATOM 290 O ARG A 20 5.305 1.451 6.417 1.00 0.00 O ATOM 291 CB ARG A 20 2.542 0.037 6.838 1.00 0.00 C ATOM 292 CG ARG A 20 3.510 -0.948 6.199 1.00 0.00 C ATOM 293 CD ARG A 20 3.075 -1.325 4.792 1.00 0.00 C ATOM 294 NE ARG A 20 4.199 -1.774 3.976 1.00 0.00 N ATOM 295 CZ ARG A 20 4.150 -1.880 2.652 1.00 0.00 C ATOM 296 NH1 ARG A 20 3.039 -1.569 1.999 1.00 0.00 N ATOM 297 NH2 ARG A 20 5.215 -2.296 1.979 1.00 0.00 N ATOM 0 H ARG A 20 1.298 1.936 7.827 1.00 0.00 H new ATOM 0 HA ARG A 20 3.796 0.731 8.425 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.886 -0.502 7.522 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.909 0.467 6.062 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.508 -0.510 6.167 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.575 -1.846 6.813 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.325 -2.115 4.843 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.601 -0.466 4.316 1.00 0.00 H new ATOM 0 HE ARG A 20 5.069 -2.020 4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.219 -1.247 2.513 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.005 -1.651 0.983 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.072 -2.535 2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.177 -2.377 0.963 1.00 0.00 H new ATOM 311 N ALA A 21 3.757 3.076 6.207 1.00 0.00 N ATOM 312 CA ALA A 21 4.574 3.898 5.327 1.00 0.00 C ATOM 313 C ALA A 21 5.660 4.615 6.117 1.00 0.00 C ATOM 314 O ALA A 21 6.845 4.502 5.804 1.00 0.00 O ATOM 315 CB ALA A 21 3.710 4.900 4.576 1.00 0.00 C ATOM 0 H ALA A 21 2.840 3.469 6.419 1.00 0.00 H new ATOM 0 HA ALA A 21 5.055 3.245 4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.339 5.505 3.923 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.972 4.367 3.977 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.199 5.547 5.289 1.00 0.00 H new ATOM 321 N ILE A 22 5.252 5.344 7.150 1.00 0.00 N ATOM 322 CA ILE A 22 6.195 6.061 7.986 1.00 0.00 C ATOM 323 C ILE A 22 7.195 5.094 8.608 1.00 0.00 C ATOM 324 O ILE A 22 8.283 5.492 9.025 1.00 0.00 O ATOM 325 CB ILE A 22 5.473 6.843 9.096 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.614 5.901 9.940 1.00 0.00 C ATOM 327 CG2 ILE A 22 4.622 7.949 8.492 1.00 0.00 C ATOM 328 CD1 ILE A 22 5.424 4.944 10.788 1.00 0.00 C ATOM 0 H ILE A 22 4.275 5.451 7.424 1.00 0.00 H new ATOM 0 HA ILE A 22 6.726 6.772 7.352 1.00 0.00 H new ATOM 0 HB ILE A 22 6.220 7.298 9.746 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.969 6.493 10.589 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.962 5.328 9.281 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.116 8.495 9.288 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.259 8.633 7.931 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.880 7.513 7.823 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.751 4.306 11.360 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.049 4.326 10.143 1.00 0.00 H new ATOM 0 HD13 ILE A 22 6.056 5.510 11.472 1.00 0.00 H new ATOM 340 N ASN A 23 6.819 3.817 8.657 1.00 0.00 N ATOM 341 CA ASN A 23 7.685 2.786 9.215 1.00 0.00 C ATOM 342 C ASN A 23 8.780 2.424 8.220 1.00 0.00 C ATOM 343 O ASN A 23 9.966 2.434 8.551 1.00 0.00 O ATOM 344 CB ASN A 23 6.871 1.541 9.574 1.00 0.00 C ATOM 345 CG ASN A 23 6.620 1.425 11.064 1.00 0.00 C ATOM 346 OD1 ASN A 23 7.534 1.148 11.840 1.00 0.00 O ATOM 347 ND2 ASN A 23 5.374 1.637 11.472 1.00 0.00 N ATOM 0 H ASN A 23 5.921 3.474 8.317 1.00 0.00 H new ATOM 0 HA ASN A 23 8.146 3.175 10.123 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.916 1.570 9.049 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.399 0.653 9.227 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.144 1.573 12.464 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.647 1.864 10.794 1.00 0.00 H new ATOM 354 N ILE A 24 8.373 2.118 6.992 1.00 0.00 N ATOM 355 CA ILE A 24 9.316 1.769 5.946 1.00 0.00 C ATOM 356 C ILE A 24 10.265 2.930 5.689 1.00 0.00 C ATOM 357 O ILE A 24 11.443 2.730 5.390 1.00 0.00 O ATOM 358 CB ILE A 24 8.594 1.396 4.638 1.00 0.00 C ATOM 359 CG1 ILE A 24 7.486 2.406 4.332 1.00 0.00 C ATOM 360 CG2 ILE A 24 8.026 -0.011 4.729 1.00 0.00 C ATOM 361 CD1 ILE A 24 6.844 2.204 2.977 1.00 0.00 C ATOM 0 H ILE A 24 7.395 2.106 6.701 1.00 0.00 H new ATOM 0 HA ILE A 24 9.881 0.901 6.285 1.00 0.00 H new ATOM 0 HB ILE A 24 9.317 1.423 3.823 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.719 2.337 5.103 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.899 3.413 4.383 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.519 -0.260 3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.836 -0.720 4.902 1.00 0.00 H new ATOM 0 HG23 ILE A 24 7.315 -0.064 5.554 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.068 2.954 2.827 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.600 2.303 2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.401 1.209 2.929 1.00 0.00 H new ATOM 373 N ALA A 25 9.748 4.146 5.832 1.00 0.00 N ATOM 374 CA ALA A 25 10.556 5.338 5.641 1.00 0.00 C ATOM 375 C ALA A 25 11.448 5.548 6.853 1.00 0.00 C ATOM 376 O ALA A 25 12.581 6.014 6.735 1.00 0.00 O ATOM 377 CB ALA A 25 9.672 6.552 5.399 1.00 0.00 C ATOM 0 H ALA A 25 8.775 4.328 6.079 1.00 0.00 H new ATOM 0 HA ALA A 25 11.185 5.206 4.761 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.296 7.434 5.258 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.067 6.390 4.507 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.018 6.703 6.258 1.00 0.00 H new ATOM 383 N SER A 26 10.932 5.174 8.020 1.00 0.00 N ATOM 384 CA SER A 26 11.685 5.290 9.257 1.00 0.00 C ATOM 385 C SER A 26 12.879 4.345 9.222 1.00 0.00 C ATOM 386 O SER A 26 13.819 4.479 10.005 1.00 0.00 O ATOM 387 CB SER A 26 10.793 4.963 10.458 1.00 0.00 C ATOM 388 OG SER A 26 11.529 5.011 11.668 1.00 0.00 O ATOM 0 H SER A 26 9.994 4.788 8.131 1.00 0.00 H new ATOM 0 HA SER A 26 12.041 6.315 9.358 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.965 5.671 10.504 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.358 3.972 10.332 1.00 0.00 H new ATOM 0 HG SER A 26 12.478 4.852 11.480 1.00 0.00 H new ATOM 394 N THR A 27 12.832 3.386 8.297 1.00 0.00 N ATOM 395 CA THR A 27 13.907 2.415 8.145 1.00 0.00 C ATOM 396 C THR A 27 14.951 2.922 7.157 1.00 0.00 C ATOM 397 O THR A 27 16.146 2.940 7.454 1.00 0.00 O ATOM 398 CB THR A 27 13.350 1.073 7.672 1.00 0.00 C ATOM 399 OG1 THR A 27 11.961 0.986 7.931 1.00 0.00 O ATOM 400 CG2 THR A 27 14.016 -0.114 8.332 1.00 0.00 C ATOM 0 H THR A 27 12.059 3.264 7.643 1.00 0.00 H new ATOM 0 HA THR A 27 14.382 2.277 9.116 1.00 0.00 H new ATOM 0 HB THR A 27 13.553 1.036 6.602 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.624 0.120 7.619 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.575 -1.036 7.953 1.00 0.00 H new ATOM 0 HG22 THR A 27 15.083 -0.103 8.109 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.871 -0.059 9.411 1.00 0.00 H new ATOM 408 N ALA A 28 14.491 3.336 5.981 1.00 0.00 N ATOM 409 CA ALA A 28 15.385 3.846 4.950 1.00 0.00 C ATOM 410 C ALA A 28 16.372 4.845 5.539 1.00 0.00 C ATOM 411 O ALA A 28 17.579 4.743 5.323 1.00 0.00 O ATOM 412 CB ALA A 28 14.586 4.488 3.825 1.00 0.00 C ATOM 0 H ALA A 28 13.505 3.328 5.719 1.00 0.00 H new ATOM 0 HA ALA A 28 15.950 3.008 4.541 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.268 4.864 3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.920 3.747 3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 28 13.996 5.314 4.223 1.00 0.00 H new ATOM 418 N HIS A 29 15.849 5.802 6.297 1.00 0.00 N ATOM 419 CA HIS A 29 16.686 6.810 6.931 1.00 0.00 C ATOM 420 C HIS A 29 17.723 6.134 7.825 1.00 0.00 C ATOM 421 O HIS A 29 18.865 6.585 7.925 1.00 0.00 O ATOM 422 CB HIS A 29 15.816 7.799 7.729 1.00 0.00 C ATOM 423 CG HIS A 29 16.129 7.869 9.197 1.00 0.00 C ATOM 424 ND1 HIS A 29 15.423 7.167 10.153 1.00 0.00 N ATOM 425 CD2 HIS A 29 17.079 8.563 9.868 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.925 7.427 11.347 1.00 0.00 C ATOM 427 NE2 HIS A 29 16.930 8.270 11.202 1.00 0.00 N ATOM 0 H HIS A 29 14.852 5.900 6.486 1.00 0.00 H new ATOM 0 HA HIS A 29 17.215 7.376 6.164 1.00 0.00 H new ATOM 0 HB2 HIS A 29 15.933 8.794 7.299 1.00 0.00 H new ATOM 0 HB3 HIS A 29 14.769 7.520 7.608 1.00 0.00 H new ATOM 0 HD1 HIS A 29 14.637 6.545 9.967 1.00 0.00 H new ATOM 0 HD2 HIS A 29 17.816 9.223 9.435 1.00 0.00 H new ATOM 0 HE1 HIS A 29 15.573 7.019 12.283 1.00 0.00 H new ATOM 436 N ASP A 30 17.313 5.043 8.463 1.00 0.00 N ATOM 437 CA ASP A 30 18.198 4.289 9.341 1.00 0.00 C ATOM 438 C ASP A 30 19.337 3.669 8.540 1.00 0.00 C ATOM 439 O ASP A 30 20.483 3.638 8.989 1.00 0.00 O ATOM 440 CB ASP A 30 17.415 3.199 10.073 1.00 0.00 C ATOM 441 CG ASP A 30 18.284 2.408 11.030 1.00 0.00 C ATOM 442 OD1 ASP A 30 19.287 2.965 11.522 1.00 0.00 O ATOM 443 OD2 ASP A 30 17.960 1.228 11.288 1.00 0.00 O ATOM 0 H ASP A 30 16.370 4.661 8.388 1.00 0.00 H new ATOM 0 HA ASP A 30 18.620 4.972 10.078 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.593 3.654 10.625 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.972 2.521 9.343 1.00 0.00 H new ATOM 448 N VAL A 31 19.014 3.185 7.344 1.00 0.00 N ATOM 449 CA VAL A 31 20.011 2.577 6.473 1.00 0.00 C ATOM 450 C VAL A 31 21.076 3.592 6.096 1.00 0.00 C ATOM 451 O VAL A 31 22.213 3.511 6.561 1.00 0.00 O ATOM 452 CB VAL A 31 19.371 2.011 5.193 1.00 0.00 C ATOM 453 CG1 VAL A 31 20.342 1.087 4.475 1.00 0.00 C ATOM 454 CG2 VAL A 31 18.075 1.286 5.521 1.00 0.00 C ATOM 0 H VAL A 31 18.070 3.203 6.958 1.00 0.00 H new ATOM 0 HA VAL A 31 20.468 1.755 7.025 1.00 0.00 H new ATOM 0 HB VAL A 31 19.137 2.841 4.527 1.00 0.00 H new ATOM 0 HG11 VAL A 31 19.872 0.696 3.572 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.241 1.642 4.205 1.00 0.00 H new ATOM 0 HG13 VAL A 31 20.610 0.260 5.132 1.00 0.00 H new ATOM 0 HG21 VAL A 31 17.636 0.892 4.604 1.00 0.00 H new ATOM 0 HG22 VAL A 31 18.281 0.464 6.207 1.00 0.00 H new ATOM 0 HG23 VAL A 31 17.377 1.981 5.988 1.00 0.00 H new ATOM 464 N TYR A 32 20.699 4.566 5.276 1.00 0.00 N ATOM 465 CA TYR A 32 21.631 5.610 4.875 1.00 0.00 C ATOM 466 C TYR A 32 22.441 6.044 6.090 1.00 0.00 C ATOM 467 O TYR A 32 23.596 6.454 5.978 1.00 0.00 O ATOM 468 CB TYR A 32 20.878 6.804 4.286 1.00 0.00 C ATOM 469 CG TYR A 32 20.020 6.448 3.090 1.00 0.00 C ATOM 470 CD1 TYR A 32 20.201 5.249 2.413 1.00 0.00 C ATOM 471 CD2 TYR A 32 19.031 7.314 2.639 1.00 0.00 C ATOM 472 CE1 TYR A 32 19.420 4.922 1.320 1.00 0.00 C ATOM 473 CE2 TYR A 32 18.245 6.993 1.548 1.00 0.00 C ATOM 474 CZ TYR A 32 18.444 5.797 0.892 1.00 0.00 C ATOM 475 OH TYR A 32 17.666 5.474 -0.196 1.00 0.00 O ATOM 0 H TYR A 32 19.763 4.654 4.880 1.00 0.00 H new ATOM 0 HA TYR A 32 22.301 5.222 4.108 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.246 7.242 5.059 1.00 0.00 H new ATOM 0 HB3 TYR A 32 21.598 7.568 3.992 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.964 4.561 2.746 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.874 8.253 3.149 1.00 0.00 H new ATOM 0 HE1 TYR A 32 19.574 3.986 0.804 1.00 0.00 H new ATOM 0 HE2 TYR A 32 17.479 7.676 1.211 1.00 0.00 H new ATOM 0 HH TYR A 32 17.026 6.196 -0.366 1.00 0.00 H new ATOM 485 N SER A 33 21.811 5.923 7.255 1.00 0.00 N ATOM 486 CA SER A 33 22.432 6.270 8.524 1.00 0.00 C ATOM 487 C SER A 33 23.744 5.523 8.707 1.00 0.00 C ATOM 488 O SER A 33 24.822 6.116 8.680 1.00 0.00 O ATOM 489 CB SER A 33 21.485 5.910 9.662 1.00 0.00 C ATOM 490 OG SER A 33 21.485 6.906 10.670 1.00 0.00 O ATOM 0 H SER A 33 20.854 5.581 7.343 1.00 0.00 H new ATOM 0 HA SER A 33 22.638 7.340 8.530 1.00 0.00 H new ATOM 0 HB2 SER A 33 20.475 5.786 9.271 1.00 0.00 H new ATOM 0 HB3 SER A 33 21.780 4.953 10.094 1.00 0.00 H new ATOM 0 HG SER A 33 20.867 6.648 11.385 1.00 0.00 H new ATOM 496 N PHE A 34 23.638 4.211 8.887 1.00 0.00 N ATOM 497 CA PHE A 34 24.810 3.366 9.066 1.00 0.00 C ATOM 498 C PHE A 34 25.407 2.992 7.714 1.00 0.00 C ATOM 499 O PHE A 34 26.294 2.144 7.624 1.00 0.00 O ATOM 500 CB PHE A 34 24.438 2.103 9.846 1.00 0.00 C ATOM 501 CG PHE A 34 24.510 2.278 11.335 1.00 0.00 C ATOM 502 CD1 PHE A 34 24.263 3.512 11.914 1.00 0.00 C ATOM 503 CD2 PHE A 34 24.828 1.208 12.157 1.00 0.00 C ATOM 504 CE1 PHE A 34 24.329 3.677 13.285 1.00 0.00 C ATOM 505 CE2 PHE A 34 24.896 1.365 13.528 1.00 0.00 C ATOM 506 CZ PHE A 34 24.647 2.602 14.093 1.00 0.00 C ATOM 0 H PHE A 34 22.750 3.710 8.913 1.00 0.00 H new ATOM 0 HA PHE A 34 25.555 3.923 9.634 1.00 0.00 H new ATOM 0 HB2 PHE A 34 23.427 1.800 9.572 1.00 0.00 H new ATOM 0 HB3 PHE A 34 25.105 1.293 9.550 1.00 0.00 H new ATOM 0 HD1 PHE A 34 24.016 4.356 11.287 1.00 0.00 H new ATOM 0 HD2 PHE A 34 25.025 0.240 11.720 1.00 0.00 H new ATOM 0 HE1 PHE A 34 24.132 4.644 13.724 1.00 0.00 H new ATOM 0 HE2 PHE A 34 25.143 0.523 14.157 1.00 0.00 H new ATOM 0 HZ PHE A 34 24.701 2.728 15.164 1.00 0.00 H new ATOM 516 N PHE A 35 24.908 3.638 6.664 1.00 0.00 N ATOM 517 CA PHE A 35 25.380 3.387 5.309 1.00 0.00 C ATOM 518 C PHE A 35 26.574 4.266 4.962 1.00 0.00 C ATOM 519 O PHE A 35 27.544 3.797 4.367 1.00 0.00 O ATOM 520 CB PHE A 35 24.250 3.612 4.303 1.00 0.00 C ATOM 521 CG PHE A 35 23.957 2.406 3.470 1.00 0.00 C ATOM 522 CD1 PHE A 35 24.980 1.551 3.109 1.00 0.00 C ATOM 523 CD2 PHE A 35 22.670 2.135 3.038 1.00 0.00 C ATOM 524 CE1 PHE A 35 24.731 0.442 2.328 1.00 0.00 C ATOM 525 CE2 PHE A 35 22.412 1.024 2.257 1.00 0.00 C ATOM 526 CZ PHE A 35 23.446 0.177 1.901 1.00 0.00 C ATOM 0 H PHE A 35 24.173 4.342 6.728 1.00 0.00 H new ATOM 0 HA PHE A 35 25.703 2.347 5.257 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.347 3.904 4.839 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.514 4.443 3.649 1.00 0.00 H new ATOM 0 HD1 PHE A 35 25.987 1.753 3.442 1.00 0.00 H new ATOM 0 HD2 PHE A 35 21.862 2.796 3.313 1.00 0.00 H new ATOM 0 HE1 PHE A 35 25.540 -0.218 2.051 1.00 0.00 H new ATOM 0 HE2 PHE A 35 21.405 0.818 1.925 1.00 0.00 H new ATOM 0 HZ PHE A 35 23.248 -0.691 1.289 1.00 0.00 H new ATOM 536 N LYS A 36 26.500 5.538 5.335 1.00 0.00 N ATOM 537 CA LYS A 36 27.582 6.475 5.059 1.00 0.00 C ATOM 538 C LYS A 36 28.934 5.780 5.172 1.00 0.00 C ATOM 539 O LYS A 36 29.767 5.862 4.270 1.00 0.00 O ATOM 540 CB LYS A 36 27.524 7.657 6.026 1.00 0.00 C ATOM 541 CG LYS A 36 27.104 8.963 5.370 1.00 0.00 C ATOM 542 CD LYS A 36 25.995 9.646 6.153 1.00 0.00 C ATOM 543 CE LYS A 36 26.296 11.119 6.379 1.00 0.00 C ATOM 544 NZ LYS A 36 25.127 11.981 6.051 1.00 0.00 N ATOM 0 H LYS A 36 25.704 5.943 5.828 1.00 0.00 H new ATOM 0 HA LYS A 36 27.461 6.845 4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 36 26.826 7.423 6.830 1.00 0.00 H new ATOM 0 HB3 LYS A 36 28.504 7.789 6.484 1.00 0.00 H new ATOM 0 HG2 LYS A 36 27.964 9.629 5.298 1.00 0.00 H new ATOM 0 HG3 LYS A 36 26.766 8.768 4.352 1.00 0.00 H new ATOM 0 HD2 LYS A 36 25.053 9.545 5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 36 25.868 9.148 7.114 1.00 0.00 H new ATOM 0 HE2 LYS A 36 26.582 11.276 7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 36 27.148 11.414 5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 25.373 12.978 6.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 24.869 11.851 5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.321 11.717 6.653 1.00 0.00 H new ATOM 558 N PRO A 37 29.161 5.083 6.293 1.00 0.00 N ATOM 559 CA PRO A 37 30.402 4.362 6.552 1.00 0.00 C ATOM 560 C PRO A 37 30.422 2.985 5.893 1.00 0.00 C ATOM 561 O PRO A 37 31.488 2.432 5.624 1.00 0.00 O ATOM 562 CB PRO A 37 30.427 4.220 8.084 1.00 0.00 C ATOM 563 CG PRO A 37 29.152 4.831 8.587 1.00 0.00 C ATOM 564 CD PRO A 37 28.228 4.943 7.408 1.00 0.00 C ATOM 0 HA PRO A 37 31.266 4.888 6.146 1.00 0.00 H new ATOM 0 HB2 PRO A 37 30.497 3.172 8.376 1.00 0.00 H new ATOM 0 HB3 PRO A 37 31.294 4.727 8.507 1.00 0.00 H new ATOM 0 HG2 PRO A 37 28.709 4.213 9.368 1.00 0.00 H new ATOM 0 HG3 PRO A 37 29.340 5.811 9.025 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.596 4.061 7.301 1.00 0.00 H new ATOM 0 HD3 PRO A 37 27.563 5.803 7.492 1.00 0.00 H new ATOM 572 N LYS A 38 29.237 2.433 5.643 1.00 0.00 N ATOM 573 CA LYS A 38 29.123 1.115 5.023 1.00 0.00 C ATOM 574 C LYS A 38 29.245 1.200 3.506 1.00 0.00 C ATOM 575 O LYS A 38 30.026 0.467 2.899 1.00 0.00 O ATOM 576 CB LYS A 38 27.792 0.464 5.403 1.00 0.00 C ATOM 577 CG LYS A 38 27.910 -0.545 6.533 1.00 0.00 C ATOM 578 CD LYS A 38 27.378 -1.908 6.124 1.00 0.00 C ATOM 579 CE LYS A 38 28.204 -2.517 5.002 1.00 0.00 C ATOM 580 NZ LYS A 38 29.110 -3.588 5.497 1.00 0.00 N ATOM 0 H LYS A 38 28.344 2.876 5.859 1.00 0.00 H new ATOM 0 HA LYS A 38 29.944 0.501 5.395 1.00 0.00 H new ATOM 0 HB2 LYS A 38 27.086 1.242 5.694 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.376 -0.032 4.526 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.954 -0.636 6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.359 -0.185 7.402 1.00 0.00 H new ATOM 0 HD2 LYS A 38 27.385 -2.576 6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.341 -1.813 5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 38 27.538 -2.927 4.243 1.00 0.00 H new ATOM 0 HE3 LYS A 38 28.794 -1.737 4.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 29.655 -3.977 4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 29.763 -3.192 6.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 28.546 -4.345 5.933 1.00 0.00 H new ATOM 594 N HIS A 39 28.466 2.093 2.903 1.00 0.00 N ATOM 595 CA HIS A 39 28.482 2.274 1.453 1.00 0.00 C ATOM 596 C HIS A 39 29.872 2.014 0.883 1.00 0.00 C ATOM 597 O HIS A 39 30.084 1.056 0.141 1.00 0.00 O ATOM 598 CB HIS A 39 28.043 3.694 1.094 1.00 0.00 C ATOM 599 CG HIS A 39 26.572 3.827 0.864 1.00 0.00 C ATOM 600 ND1 HIS A 39 25.727 4.431 1.765 1.00 0.00 N ATOM 601 CD2 HIS A 39 25.796 3.427 -0.172 1.00 0.00 C ATOM 602 CE1 HIS A 39 24.492 4.396 1.300 1.00 0.00 C ATOM 603 NE2 HIS A 39 24.506 3.793 0.124 1.00 0.00 N ATOM 0 H HIS A 39 27.815 2.704 3.396 1.00 0.00 H new ATOM 0 HA HIS A 39 27.787 1.556 1.018 1.00 0.00 H new ATOM 0 HB2 HIS A 39 28.339 4.370 1.896 1.00 0.00 H new ATOM 0 HB3 HIS A 39 28.573 4.013 0.196 1.00 0.00 H new ATOM 0 HD2 HIS A 39 26.129 2.916 -1.063 1.00 0.00 H new ATOM 0 HE1 HIS A 39 23.619 4.793 1.796 1.00 0.00 H new ATOM 0 HE2 HIS A 39 23.692 3.627 -0.467 1.00 0.00 H new ATOM 612 N LYS A 40 30.812 2.880 1.239 1.00 0.00 N ATOM 613 CA LYS A 40 32.188 2.759 0.770 1.00 0.00 C ATOM 614 C LYS A 40 32.299 3.148 -0.701 1.00 0.00 C ATOM 615 O LYS A 40 32.548 2.301 -1.559 1.00 0.00 O ATOM 616 CB LYS A 40 32.696 1.330 0.972 1.00 0.00 C ATOM 617 CG LYS A 40 34.000 1.254 1.748 1.00 0.00 C ATOM 618 CD LYS A 40 33.756 0.959 3.219 1.00 0.00 C ATOM 619 CE LYS A 40 35.017 1.151 4.044 1.00 0.00 C ATOM 620 NZ LYS A 40 35.757 -0.128 4.234 1.00 0.00 N ATOM 0 H LYS A 40 30.646 3.677 1.853 1.00 0.00 H new ATOM 0 HA LYS A 40 32.805 3.442 1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 40 31.935 0.753 1.498 1.00 0.00 H new ATOM 0 HB3 LYS A 40 32.834 0.861 -0.002 1.00 0.00 H new ATOM 0 HG2 LYS A 40 34.634 0.478 1.320 1.00 0.00 H new ATOM 0 HG3 LYS A 40 34.539 2.196 1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 40 32.970 1.613 3.597 1.00 0.00 H new ATOM 0 HD3 LYS A 40 33.399 -0.065 3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 40 35.666 1.876 3.552 1.00 0.00 H new ATOM 0 HE3 LYS A 40 34.755 1.566 5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 36.611 0.046 4.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 35.147 -0.812 4.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 36.030 -0.512 3.307 1.00 0.00 H new ATOM 634 N LYS A 41 32.116 4.435 -0.984 1.00 0.00 N ATOM 635 CA LYS A 41 32.198 4.934 -2.352 1.00 0.00 C ATOM 636 C LYS A 41 33.542 4.582 -2.979 1.00 0.00 C ATOM 637 O LYS A 41 33.612 3.796 -3.925 1.00 0.00 O ATOM 638 CB LYS A 41 31.991 6.451 -2.378 1.00 0.00 C ATOM 639 CG LYS A 41 30.805 6.890 -3.224 1.00 0.00 C ATOM 640 CD LYS A 41 29.656 7.387 -2.359 1.00 0.00 C ATOM 641 CE LYS A 41 28.526 7.952 -3.203 1.00 0.00 C ATOM 642 NZ LYS A 41 28.029 6.963 -4.200 1.00 0.00 N ATOM 0 H LYS A 41 31.910 5.149 -0.285 1.00 0.00 H new ATOM 0 HA LYS A 41 31.410 4.457 -2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 41 31.850 6.808 -1.358 1.00 0.00 H new ATOM 0 HB3 LYS A 41 32.895 6.926 -2.760 1.00 0.00 H new ATOM 0 HG2 LYS A 41 31.116 7.681 -3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 41 30.465 6.055 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 41 29.279 6.567 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 41 30.020 8.154 -1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 41 27.705 8.257 -2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 41 28.872 8.847 -3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 27.146 7.312 -4.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 28.743 6.831 -4.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 27.850 6.054 -3.728 1.00 0.00 H new ATOM 656 N LYS A 42 34.606 5.167 -2.445 1.00 0.00 N ATOM 657 CA LYS A 42 35.951 4.916 -2.948 1.00 0.00 C ATOM 658 C LYS A 42 36.715 3.978 -2.019 1.00 0.00 C ATOM 659 O LYS A 42 36.718 2.757 -2.284 1.00 0.00 O ATOM 660 CB LYS A 42 36.714 6.233 -3.103 1.00 0.00 C ATOM 661 CG LYS A 42 35.998 7.254 -3.974 1.00 0.00 C ATOM 662 CD LYS A 42 36.785 7.560 -5.237 1.00 0.00 C ATOM 663 CE LYS A 42 36.124 6.951 -6.463 1.00 0.00 C ATOM 664 NZ LYS A 42 36.870 7.267 -7.712 1.00 0.00 N ATOM 665 OXT LYS A 42 37.303 4.471 -1.033 1.00 0.00 O ATOM 0 H LYS A 42 34.564 5.820 -1.662 1.00 0.00 H new ATOM 0 HA LYS A 42 35.863 4.438 -3.924 1.00 0.00 H new ATOM 0 HB2 LYS A 42 36.882 6.664 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 42 37.695 6.027 -3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 42 35.011 6.877 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 42 35.845 8.173 -3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 42 36.867 8.639 -5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 42 37.799 7.173 -5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 42 36.061 5.870 -6.342 1.00 0.00 H new ATOM 0 HE3 LYS A 42 35.103 7.322 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 36.386 6.833 -8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 36.908 8.298 -7.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 37.837 6.890 -7.643 1.00 0.00 H new TER 679 LYS A 42