USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=7 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+ -123:sc= 0.0668 (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= -0.341 K(o=-0.34,f=-3.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -2.38! C(o=-2.4!,f=-4!) 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= -1.33 K(o=-1.3,f=-4.1!) 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 -28.826 5.883 17.689 1.00 0.00 N ATOM 2 CA GLY A 1 -27.986 5.764 16.466 1.00 0.00 C ATOM 3 C GLY A 1 -27.539 4.340 16.204 1.00 0.00 C ATOM 4 O GLY A 1 -28.030 3.403 16.833 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.742 6.307 17.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.981 4.939 18.097 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.343 6.486 18.385 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.548 6.129 15.606 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.109 6.403 16.568 1.00 0.00 H new ATOM 10 N LYS A 2 -26.606 4.176 15.272 1.00 0.00 N ATOM 11 CA LYS A 2 -26.094 2.855 14.925 1.00 0.00 C ATOM 12 C LYS A 2 -24.602 2.750 15.232 1.00 0.00 C ATOM 13 O LYS A 2 -24.071 3.507 16.045 1.00 0.00 O ATOM 14 CB LYS A 2 -26.343 2.563 13.446 1.00 0.00 C ATOM 15 CG LYS A 2 -27.120 1.279 13.203 1.00 0.00 C ATOM 16 CD LYS A 2 -28.415 1.256 13.998 1.00 0.00 C ATOM 17 CE LYS A 2 -29.620 1.496 13.104 1.00 0.00 C ATOM 18 NZ LYS A 2 -30.208 0.220 12.611 1.00 0.00 N ATOM 0 H LYS A 2 -26.189 4.942 14.743 1.00 0.00 H new ATOM 0 HA LYS A 2 -26.623 2.118 15.529 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -26.889 3.397 13.006 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -25.385 2.502 12.930 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -27.342 1.182 12.140 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -26.506 0.422 13.480 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -28.518 0.294 14.500 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -28.380 2.019 14.776 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -30.376 2.055 13.656 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -29.325 2.112 12.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -31.027 0.427 12.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -29.495 -0.302 12.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -30.513 -0.357 13.420 1.00 0.00 H new ATOM 32 N ILE A 3 -23.932 1.809 14.576 1.00 0.00 N ATOM 33 CA ILE A 3 -22.501 1.608 14.777 1.00 0.00 C ATOM 34 C ILE A 3 -21.744 1.719 13.456 1.00 0.00 C ATOM 35 O ILE A 3 -21.619 0.746 12.714 1.00 0.00 O ATOM 36 CB ILE A 3 -22.193 0.237 15.419 1.00 0.00 C ATOM 37 CG1 ILE A 3 -23.485 -0.503 15.773 1.00 0.00 C ATOM 38 CG2 ILE A 3 -21.330 0.421 16.657 1.00 0.00 C ATOM 39 CD1 ILE A 3 -24.202 -1.077 14.571 1.00 0.00 C ATOM 0 H ILE A 3 -24.356 1.173 13.901 1.00 0.00 H new ATOM 0 HA ILE A 3 -22.170 2.392 15.458 1.00 0.00 H new ATOM 0 HB ILE A 3 -21.646 -0.366 14.695 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -23.253 -1.311 16.467 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -24.155 0.181 16.293 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -21.119 -0.552 17.101 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -20.393 0.904 16.379 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -21.858 1.043 17.380 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -25.108 -1.587 14.897 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -24.466 -0.271 13.886 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -23.549 -1.787 14.063 1.00 0.00 H new ATOM 51 N PRO A 4 -21.237 2.923 13.148 1.00 0.00 N ATOM 52 CA PRO A 4 -20.495 3.183 11.910 1.00 0.00 C ATOM 53 C PRO A 4 -19.085 2.604 11.930 1.00 0.00 C ATOM 54 O PRO A 4 -18.101 3.344 11.943 1.00 0.00 O ATOM 55 CB PRO A 4 -20.445 4.709 11.847 1.00 0.00 C ATOM 56 CG PRO A 4 -20.503 5.145 13.269 1.00 0.00 C ATOM 57 CD PRO A 4 -21.358 4.131 13.984 1.00 0.00 C ATOM 0 HA PRO A 4 -20.972 2.717 11.048 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -19.532 5.056 11.363 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -21.282 5.110 11.275 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -19.505 5.189 13.704 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -20.931 6.144 13.353 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -21.004 3.953 14.999 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -22.393 4.463 14.061 1.00 0.00 H new ATOM 65 N VAL A 5 -18.991 1.280 11.917 1.00 0.00 N ATOM 66 CA VAL A 5 -17.695 0.616 11.916 1.00 0.00 C ATOM 67 C VAL A 5 -17.067 0.688 10.532 1.00 0.00 C ATOM 68 O VAL A 5 -15.858 0.865 10.395 1.00 0.00 O ATOM 69 CB VAL A 5 -17.805 -0.858 12.351 1.00 0.00 C ATOM 70 CG1 VAL A 5 -16.422 -1.451 12.575 1.00 0.00 C ATOM 71 CG2 VAL A 5 -18.658 -0.982 13.604 1.00 0.00 C ATOM 0 H VAL A 5 -19.792 0.649 11.907 1.00 0.00 H new ATOM 0 HA VAL A 5 -17.064 1.137 12.636 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.291 -1.420 11.553 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.518 -2.493 12.882 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -15.849 -1.397 11.650 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.907 -0.889 13.354 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -18.725 -2.030 13.897 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -18.204 -0.408 14.412 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -19.658 -0.597 13.403 1.00 0.00 H new ATOM 81 N LYS A 6 -17.903 0.567 9.507 1.00 0.00 N ATOM 82 CA LYS A 6 -17.433 0.639 8.133 1.00 0.00 C ATOM 83 C LYS A 6 -16.814 2.004 7.866 1.00 0.00 C ATOM 84 O LYS A 6 -16.063 2.184 6.905 1.00 0.00 O ATOM 85 CB LYS A 6 -18.589 0.390 7.163 1.00 0.00 C ATOM 86 CG LYS A 6 -18.611 -1.019 6.595 1.00 0.00 C ATOM 87 CD LYS A 6 -19.992 -1.643 6.706 1.00 0.00 C ATOM 88 CE LYS A 6 -19.947 -3.141 6.455 1.00 0.00 C ATOM 89 NZ LYS A 6 -20.436 -3.916 7.629 1.00 0.00 N ATOM 0 H LYS A 6 -18.908 0.419 9.603 1.00 0.00 H new ATOM 0 HA LYS A 6 -16.676 -0.131 7.981 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.531 0.581 7.677 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -18.524 1.103 6.341 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -18.304 -0.996 5.549 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -17.887 -1.638 7.126 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.401 -1.451 7.698 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -20.664 -1.173 5.988 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -20.555 -3.381 5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -18.925 -3.440 6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -20.389 -4.933 7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.841 -3.707 8.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -21.420 -3.650 7.835 1.00 0.00 H new ATOM 103 N ALA A 7 -17.125 2.959 8.735 1.00 0.00 N ATOM 104 CA ALA A 7 -16.592 4.307 8.611 1.00 0.00 C ATOM 105 C ALA A 7 -15.277 4.411 9.363 1.00 0.00 C ATOM 106 O ALA A 7 -14.344 5.083 8.922 1.00 0.00 O ATOM 107 CB ALA A 7 -17.593 5.327 9.132 1.00 0.00 C ATOM 0 H ALA A 7 -17.745 2.823 9.534 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.411 4.521 7.558 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.177 6.329 9.031 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.516 5.258 8.556 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -17.804 5.126 10.182 1.00 0.00 H new ATOM 113 N ILE A 8 -15.205 3.720 10.495 1.00 0.00 N ATOM 114 CA ILE A 8 -13.995 3.713 11.303 1.00 0.00 C ATOM 115 C ILE A 8 -12.901 2.917 10.604 1.00 0.00 C ATOM 116 O ILE A 8 -11.712 3.183 10.780 1.00 0.00 O ATOM 117 CB ILE A 8 -14.255 3.125 12.709 1.00 0.00 C ATOM 118 CG1 ILE A 8 -13.230 3.662 13.708 1.00 0.00 C ATOM 119 CG2 ILE A 8 -14.226 1.602 12.679 1.00 0.00 C ATOM 120 CD1 ILE A 8 -13.766 3.774 15.117 1.00 0.00 C ATOM 0 H ILE A 8 -15.969 3.159 10.872 1.00 0.00 H new ATOM 0 HA ILE A 8 -13.671 4.747 11.424 1.00 0.00 H new ATOM 0 HB ILE A 8 -15.250 3.436 13.029 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.358 3.008 13.710 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.891 4.644 13.377 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.412 1.215 13.681 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -14.997 1.237 12.000 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.249 1.263 12.335 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -12.986 4.161 15.773 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.620 4.451 15.129 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.079 2.790 15.467 1.00 0.00 H new ATOM 132 N LYS A 9 -13.318 1.948 9.793 1.00 0.00 N ATOM 133 CA LYS A 9 -12.383 1.120 9.045 1.00 0.00 C ATOM 134 C LYS A 9 -11.834 1.904 7.862 1.00 0.00 C ATOM 135 O LYS A 9 -10.623 1.967 7.646 1.00 0.00 O ATOM 136 CB LYS A 9 -13.074 -0.158 8.560 1.00 0.00 C ATOM 137 CG LYS A 9 -12.156 -1.099 7.794 1.00 0.00 C ATOM 138 CD LYS A 9 -12.949 -2.135 7.013 1.00 0.00 C ATOM 139 CE LYS A 9 -13.364 -3.303 7.894 1.00 0.00 C ATOM 140 NZ LYS A 9 -12.421 -4.450 7.780 1.00 0.00 N ATOM 0 H LYS A 9 -14.300 1.719 9.639 1.00 0.00 H new ATOM 0 HA LYS A 9 -11.557 0.839 9.699 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.485 -0.687 9.420 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.915 0.114 7.922 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.533 -0.524 7.109 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.485 -1.602 8.490 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.836 -1.668 6.585 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.349 -2.502 6.180 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.412 -2.975 8.932 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.366 -3.629 7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.740 -5.225 8.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.394 -4.780 6.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.469 -4.147 8.070 1.00 0.00 H new ATOM 154 N LYS A 10 -12.737 2.516 7.104 1.00 0.00 N ATOM 155 CA LYS A 10 -12.348 3.313 5.950 1.00 0.00 C ATOM 156 C LYS A 10 -11.386 4.416 6.369 1.00 0.00 C ATOM 157 O LYS A 10 -10.449 4.748 5.642 1.00 0.00 O ATOM 158 CB LYS A 10 -13.581 3.919 5.276 1.00 0.00 C ATOM 159 CG LYS A 10 -13.388 4.198 3.793 1.00 0.00 C ATOM 160 CD LYS A 10 -13.640 5.661 3.462 1.00 0.00 C ATOM 161 CE LYS A 10 -15.066 5.891 2.988 1.00 0.00 C ATOM 162 NZ LYS A 10 -15.750 6.948 3.784 1.00 0.00 N ATOM 0 H LYS A 10 -13.743 2.475 7.269 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.846 2.661 5.235 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.425 3.241 5.403 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.841 4.849 5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.374 3.927 3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.065 3.571 3.213 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.446 6.272 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.943 5.985 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.058 6.176 1.936 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -15.628 4.960 3.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -16.720 7.076 3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.780 6.664 4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.228 7.843 3.694 1.00 0.00 H new ATOM 176 N ALA A 11 -11.614 4.977 7.554 1.00 0.00 N ATOM 177 CA ALA A 11 -10.754 6.033 8.066 1.00 0.00 C ATOM 178 C ALA A 11 -9.380 5.477 8.401 1.00 0.00 C ATOM 179 O ALA A 11 -8.358 6.065 8.047 1.00 0.00 O ATOM 180 CB ALA A 11 -11.384 6.693 9.284 1.00 0.00 C ATOM 0 H ALA A 11 -12.383 4.718 8.172 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.637 6.793 7.293 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.726 7.480 9.652 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.346 7.124 9.007 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.532 5.948 10.066 1.00 0.00 H new ATOM 186 N GLY A 12 -9.360 4.327 9.063 1.00 0.00 N ATOM 187 CA GLY A 12 -8.100 3.703 9.402 1.00 0.00 C ATOM 188 C GLY A 12 -7.345 3.286 8.160 1.00 0.00 C ATOM 189 O GLY A 12 -6.166 2.935 8.224 1.00 0.00 O ATOM 0 H GLY A 12 -10.190 3.819 9.369 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.493 4.396 9.984 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.280 2.831 10.031 1.00 0.00 H new ATOM 193 N ALA A 13 -8.032 3.333 7.018 1.00 0.00 N ATOM 194 CA ALA A 13 -7.428 2.968 5.745 1.00 0.00 C ATOM 195 C ALA A 13 -6.575 4.110 5.205 1.00 0.00 C ATOM 196 O ALA A 13 -5.383 3.939 4.950 1.00 0.00 O ATOM 197 CB ALA A 13 -8.506 2.591 4.741 1.00 0.00 C ATOM 0 H ALA A 13 -9.008 3.621 6.953 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.781 2.106 5.905 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.041 2.320 3.793 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.077 1.744 5.121 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.174 3.439 4.589 1.00 0.00 H new ATOM 203 N ALA A 14 -7.191 5.279 5.041 1.00 0.00 N ATOM 204 CA ALA A 14 -6.481 6.449 4.539 1.00 0.00 C ATOM 205 C ALA A 14 -5.426 6.900 5.539 1.00 0.00 C ATOM 206 O ALA A 14 -4.248 7.028 5.202 1.00 0.00 O ATOM 207 CB ALA A 14 -7.454 7.579 4.241 1.00 0.00 C ATOM 0 H ALA A 14 -8.177 5.439 5.248 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.981 6.176 3.610 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.905 8.443 3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.172 7.252 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.984 7.853 5.153 1.00 0.00 H new ATOM 213 N ILE A 15 -5.854 7.122 6.775 1.00 0.00 N ATOM 214 CA ILE A 15 -4.941 7.539 7.830 1.00 0.00 C ATOM 215 C ILE A 15 -3.908 6.448 8.087 1.00 0.00 C ATOM 216 O ILE A 15 -2.755 6.731 8.410 1.00 0.00 O ATOM 217 CB ILE A 15 -5.696 7.856 9.140 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.422 9.198 9.019 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.740 7.872 10.325 1.00 0.00 C ATOM 220 CD1 ILE A 15 -5.489 10.377 8.847 1.00 0.00 C ATOM 0 H ILE A 15 -6.825 7.021 7.071 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.441 8.448 7.497 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.434 7.072 9.311 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.104 9.158 8.169 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.031 9.354 9.909 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.294 8.097 11.236 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.264 6.896 10.422 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.977 8.634 10.167 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.073 11.294 8.768 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.824 10.443 9.708 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.898 10.244 7.941 1.00 0.00 H new ATOM 232 N GLY A 16 -4.332 5.197 7.926 1.00 0.00 N ATOM 233 CA GLY A 16 -3.431 4.079 8.129 1.00 0.00 C ATOM 234 C GLY A 16 -2.331 4.053 7.090 1.00 0.00 C ATOM 235 O GLY A 16 -1.167 3.814 7.412 1.00 0.00 O ATOM 0 H GLY A 16 -5.282 4.939 7.659 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.991 4.142 9.124 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.993 3.146 8.088 1.00 0.00 H new ATOM 239 N LYS A 17 -2.701 4.314 5.838 1.00 0.00 N ATOM 240 CA LYS A 17 -1.736 4.334 4.747 1.00 0.00 C ATOM 241 C LYS A 17 -0.651 5.368 5.025 1.00 0.00 C ATOM 242 O LYS A 17 0.522 5.150 4.724 1.00 0.00 O ATOM 243 CB LYS A 17 -2.432 4.644 3.419 1.00 0.00 C ATOM 244 CG LYS A 17 -1.499 5.202 2.355 1.00 0.00 C ATOM 245 CD LYS A 17 -1.550 6.721 2.307 1.00 0.00 C ATOM 246 CE LYS A 17 -2.615 7.215 1.341 1.00 0.00 C ATOM 247 NZ LYS A 17 -3.457 8.286 1.943 1.00 0.00 N ATOM 0 H LYS A 17 -3.661 4.514 5.557 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.275 3.349 4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.896 3.733 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.234 5.360 3.598 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.478 4.878 2.559 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.773 4.797 1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.754 7.110 3.304 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.577 7.109 2.006 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.138 7.593 0.437 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.249 6.380 1.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.171 8.596 1.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.933 7.918 2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.856 9.093 2.206 1.00 0.00 H new ATOM 261 N GLY A 18 -1.055 6.490 5.612 1.00 0.00 N ATOM 262 CA GLY A 18 -0.108 7.538 5.935 1.00 0.00 C ATOM 263 C GLY A 18 0.895 7.091 6.979 1.00 0.00 C ATOM 264 O GLY A 18 2.097 7.312 6.829 1.00 0.00 O ATOM 0 H GLY A 18 -2.021 6.691 5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.420 7.842 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.646 8.413 6.299 1.00 0.00 H new ATOM 268 N LEU A 19 0.399 6.452 8.034 1.00 0.00 N ATOM 269 CA LEU A 19 1.263 5.962 9.101 1.00 0.00 C ATOM 270 C LEU A 19 2.272 4.967 8.542 1.00 0.00 C ATOM 271 O LEU A 19 3.420 4.915 8.984 1.00 0.00 O ATOM 272 CB LEU A 19 0.428 5.304 10.203 1.00 0.00 C ATOM 273 CG LEU A 19 0.476 6.005 11.561 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.536 5.389 12.515 1.00 0.00 C ATOM 275 CD2 LEU A 19 1.877 5.933 12.151 1.00 0.00 C ATOM 0 H LEU A 19 -0.594 6.262 8.172 1.00 0.00 H new ATOM 0 HA LEU A 19 1.801 6.807 9.530 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.610 5.258 9.872 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.768 4.276 10.330 1.00 0.00 H new ATOM 0 HG LEU A 19 0.218 7.054 11.415 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.488 5.900 13.476 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.538 5.492 12.099 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.308 4.332 12.654 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.891 6.437 13.117 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.163 4.889 12.282 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.581 6.421 11.477 1.00 0.00 H new ATOM 287 N ARG A 20 1.834 4.183 7.561 1.00 0.00 N ATOM 288 CA ARG A 20 2.698 3.195 6.928 1.00 0.00 C ATOM 289 C ARG A 20 3.909 3.875 6.303 1.00 0.00 C ATOM 290 O ARG A 20 5.038 3.402 6.432 1.00 0.00 O ATOM 291 CB ARG A 20 1.925 2.414 5.863 1.00 0.00 C ATOM 292 CG ARG A 20 2.743 1.321 5.195 1.00 0.00 C ATOM 293 CD ARG A 20 2.416 1.205 3.715 1.00 0.00 C ATOM 294 NE ARG A 20 3.589 1.428 2.874 1.00 0.00 N ATOM 295 CZ ARG A 20 3.542 1.482 1.547 1.00 0.00 C ATOM 296 NH1 ARG A 20 2.386 1.329 0.916 1.00 0.00 N ATOM 297 NH2 ARG A 20 4.651 1.688 0.850 1.00 0.00 N ATOM 0 H ARG A 20 0.885 4.214 7.188 1.00 0.00 H new ATOM 0 HA ARG A 20 3.042 2.497 7.691 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.043 1.967 6.321 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.571 3.108 5.101 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.805 1.533 5.318 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.549 0.368 5.687 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.007 0.215 3.511 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.643 1.929 3.457 1.00 0.00 H new ATOM 0 HE ARG A 20 4.493 1.549 3.330 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.531 1.170 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.352 1.371 -0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.542 1.805 1.332 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.613 1.729 -0.168 1.00 0.00 H new ATOM 311 N ALA A 21 3.667 5.000 5.634 1.00 0.00 N ATOM 312 CA ALA A 21 4.739 5.754 5.001 1.00 0.00 C ATOM 313 C ALA A 21 5.771 6.175 6.035 1.00 0.00 C ATOM 314 O ALA A 21 6.975 6.120 5.790 1.00 0.00 O ATOM 315 CB ALA A 21 4.178 6.973 4.283 1.00 0.00 C ATOM 0 H ALA A 21 2.739 5.407 5.518 1.00 0.00 H new ATOM 0 HA ALA A 21 5.226 5.114 4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.992 7.526 3.815 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.471 6.651 3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.668 7.616 5.001 1.00 0.00 H new ATOM 321 N ILE A 22 5.289 6.590 7.200 1.00 0.00 N ATOM 322 CA ILE A 22 6.166 7.009 8.280 1.00 0.00 C ATOM 323 C ILE A 22 7.038 5.848 8.738 1.00 0.00 C ATOM 324 O ILE A 22 8.180 6.044 9.157 1.00 0.00 O ATOM 325 CB ILE A 22 5.361 7.555 9.472 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.536 8.769 9.041 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.289 7.920 10.621 1.00 0.00 C ATOM 328 CD1 ILE A 22 5.238 9.646 8.027 1.00 0.00 C ATOM 0 H ILE A 22 4.294 6.644 7.419 1.00 0.00 H new ATOM 0 HA ILE A 22 6.802 7.808 7.899 1.00 0.00 H new ATOM 0 HB ILE A 22 4.680 6.777 9.817 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.591 8.425 8.620 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.295 9.366 9.921 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.702 8.304 11.455 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.837 7.034 10.941 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.994 8.683 10.291 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.596 10.487 7.767 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.170 10.019 8.452 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.455 9.064 7.131 1.00 0.00 H new ATOM 340 N ASN A 23 6.502 4.635 8.635 1.00 0.00 N ATOM 341 CA ASN A 23 7.244 3.440 9.016 1.00 0.00 C ATOM 342 C ASN A 23 8.402 3.227 8.051 1.00 0.00 C ATOM 343 O ASN A 23 9.572 3.313 8.431 1.00 0.00 O ATOM 344 CB ASN A 23 6.327 2.215 9.014 1.00 0.00 C ATOM 345 CG ASN A 23 5.966 1.758 10.414 1.00 0.00 C ATOM 346 OD1 ASN A 23 6.541 2.221 11.399 1.00 0.00 O ATOM 347 ND2 ASN A 23 5.007 0.843 10.509 1.00 0.00 N ATOM 0 H ASN A 23 5.559 4.455 8.292 1.00 0.00 H new ATOM 0 HA ASN A 23 7.635 3.575 10.024 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.415 2.449 8.465 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.818 1.399 8.484 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.721 0.497 11.425 1.00 0.00 H new ATOM 0 HD22 ASN A 23 4.557 0.487 9.666 1.00 0.00 H new ATOM 354 N ILE A 24 8.069 2.971 6.788 1.00 0.00 N ATOM 355 CA ILE A 24 9.082 2.773 5.769 1.00 0.00 C ATOM 356 C ILE A 24 10.117 3.889 5.849 1.00 0.00 C ATOM 357 O ILE A 24 11.290 3.693 5.529 1.00 0.00 O ATOM 358 CB ILE A 24 8.461 2.725 4.357 1.00 0.00 C ATOM 359 CG1 ILE A 24 8.273 4.136 3.792 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.130 1.989 4.393 1.00 0.00 C ATOM 361 CD1 ILE A 24 7.721 4.154 2.382 1.00 0.00 C ATOM 0 H ILE A 24 7.109 2.897 6.452 1.00 0.00 H new ATOM 0 HA ILE A 24 9.565 1.813 5.952 1.00 0.00 H new ATOM 0 HB ILE A 24 9.145 2.186 3.702 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.600 4.693 4.444 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.232 4.655 3.805 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.702 1.962 3.391 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.287 0.971 4.748 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.446 2.507 5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.614 5.185 2.046 1.00 0.00 H new ATOM 0 HD12 ILE A 24 8.404 3.625 1.717 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.747 3.664 2.366 1.00 0.00 H new ATOM 373 N ALA A 25 9.669 5.060 6.303 1.00 0.00 N ATOM 374 CA ALA A 25 10.552 6.204 6.453 1.00 0.00 C ATOM 375 C ALA A 25 11.537 5.950 7.581 1.00 0.00 C ATOM 376 O ALA A 25 12.728 6.232 7.457 1.00 0.00 O ATOM 377 CB ALA A 25 9.749 7.470 6.711 1.00 0.00 C ATOM 0 H ALA A 25 8.701 5.235 6.571 1.00 0.00 H new ATOM 0 HA ALA A 25 11.110 6.344 5.527 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.428 8.316 6.821 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.076 7.651 5.873 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.167 7.352 7.625 1.00 0.00 H new ATOM 383 N SER A 26 11.034 5.383 8.674 1.00 0.00 N ATOM 384 CA SER A 26 11.879 5.059 9.809 1.00 0.00 C ATOM 385 C SER A 26 12.983 4.113 9.359 1.00 0.00 C ATOM 386 O SER A 26 14.013 3.976 10.019 1.00 0.00 O ATOM 387 CB SER A 26 11.056 4.414 10.926 1.00 0.00 C ATOM 388 OG SER A 26 11.320 5.028 12.176 1.00 0.00 O ATOM 0 H SER A 26 10.050 5.141 8.793 1.00 0.00 H new ATOM 0 HA SER A 26 12.321 5.977 10.198 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.994 4.497 10.694 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.287 3.350 10.984 1.00 0.00 H new ATOM 0 HG SER A 26 10.780 4.598 12.872 1.00 0.00 H new ATOM 394 N THR A 27 12.757 3.472 8.213 1.00 0.00 N ATOM 395 CA THR A 27 13.731 2.546 7.648 1.00 0.00 C ATOM 396 C THR A 27 14.812 3.314 6.900 1.00 0.00 C ATOM 397 O THR A 27 15.994 2.977 6.973 1.00 0.00 O ATOM 398 CB THR A 27 13.043 1.559 6.705 1.00 0.00 C ATOM 399 OG1 THR A 27 11.913 0.972 7.326 1.00 0.00 O ATOM 400 CG2 THR A 27 13.949 0.436 6.248 1.00 0.00 C ATOM 0 H THR A 27 11.907 3.579 7.659 1.00 0.00 H new ATOM 0 HA THR A 27 14.192 1.988 8.463 1.00 0.00 H new ATOM 0 HB THR A 27 12.753 2.149 5.835 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.487 0.345 6.705 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.398 -0.228 5.582 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.806 0.852 5.718 1.00 0.00 H new ATOM 0 HG23 THR A 27 14.297 -0.127 7.114 1.00 0.00 H new ATOM 408 N ALA A 28 14.397 4.357 6.186 1.00 0.00 N ATOM 409 CA ALA A 28 15.330 5.183 5.431 1.00 0.00 C ATOM 410 C ALA A 28 16.512 5.585 6.300 1.00 0.00 C ATOM 411 O ALA A 28 17.667 5.463 5.894 1.00 0.00 O ATOM 412 CB ALA A 28 14.626 6.418 4.891 1.00 0.00 C ATOM 0 H ALA A 28 13.422 4.649 6.115 1.00 0.00 H new ATOM 0 HA ALA A 28 15.704 4.599 4.590 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.336 7.025 4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.810 6.114 4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 28 14.227 7.001 5.721 1.00 0.00 H new ATOM 418 N HIS A 29 16.212 6.063 7.502 1.00 0.00 N ATOM 419 CA HIS A 29 17.249 6.480 8.435 1.00 0.00 C ATOM 420 C HIS A 29 18.084 5.279 8.872 1.00 0.00 C ATOM 421 O HIS A 29 19.287 5.396 9.107 1.00 0.00 O ATOM 422 CB HIS A 29 16.626 7.187 9.648 1.00 0.00 C ATOM 423 CG HIS A 29 16.472 6.317 10.860 1.00 0.00 C ATOM 424 ND1 HIS A 29 15.272 5.746 11.232 1.00 0.00 N ATOM 425 CD2 HIS A 29 17.378 5.921 11.786 1.00 0.00 C ATOM 426 CE1 HIS A 29 15.448 5.038 12.334 1.00 0.00 C ATOM 427 NE2 HIS A 29 16.716 5.128 12.689 1.00 0.00 N ATOM 0 H HIS A 29 15.260 6.171 7.852 1.00 0.00 H new ATOM 0 HA HIS A 29 17.908 7.188 7.932 1.00 0.00 H new ATOM 0 HB2 HIS A 29 17.243 8.047 9.909 1.00 0.00 H new ATOM 0 HB3 HIS A 29 15.646 7.572 9.365 1.00 0.00 H new ATOM 0 HD1 HIS A 29 14.388 5.854 10.735 1.00 0.00 H new ATOM 0 HD2 HIS A 29 18.426 6.181 11.809 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.684 4.480 12.855 1.00 0.00 H new ATOM 436 N ASP A 30 17.435 4.122 8.971 1.00 0.00 N ATOM 437 CA ASP A 30 18.117 2.896 9.370 1.00 0.00 C ATOM 438 C ASP A 30 19.105 2.462 8.295 1.00 0.00 C ATOM 439 O ASP A 30 20.192 1.969 8.597 1.00 0.00 O ATOM 440 CB ASP A 30 17.105 1.779 9.633 1.00 0.00 C ATOM 441 CG ASP A 30 17.289 1.143 10.997 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.079 1.683 11.801 1.00 0.00 O ATOM 443 OD2 ASP A 30 16.644 0.107 11.261 1.00 0.00 O ATOM 0 H ASP A 30 16.439 4.008 8.781 1.00 0.00 H new ATOM 0 HA ASP A 30 18.665 3.095 10.291 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.095 2.182 9.556 1.00 0.00 H new ATOM 0 HB3 ASP A 30 17.203 1.015 8.862 1.00 0.00 H new ATOM 448 N VAL A 31 18.725 2.656 7.036 1.00 0.00 N ATOM 449 CA VAL A 31 19.584 2.291 5.917 1.00 0.00 C ATOM 450 C VAL A 31 20.834 3.160 5.894 1.00 0.00 C ATOM 451 O VAL A 31 21.924 2.705 6.239 1.00 0.00 O ATOM 452 CB VAL A 31 18.848 2.417 4.568 1.00 0.00 C ATOM 453 CG1 VAL A 31 19.470 1.493 3.532 1.00 0.00 C ATOM 454 CG2 VAL A 31 17.365 2.120 4.737 1.00 0.00 C ATOM 0 H VAL A 31 17.830 3.063 6.766 1.00 0.00 H new ATOM 0 HA VAL A 31 19.868 1.248 6.058 1.00 0.00 H new ATOM 0 HB VAL A 31 18.950 3.443 4.214 1.00 0.00 H new ATOM 0 HG11 VAL A 31 18.937 1.596 2.587 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.517 1.759 3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 31 19.401 0.461 3.877 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.863 2.214 3.774 1.00 0.00 H new ATOM 0 HG22 VAL A 31 17.238 1.106 5.115 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.930 2.827 5.443 1.00 0.00 H new ATOM 464 N TYR A 32 20.667 4.418 5.501 1.00 0.00 N ATOM 465 CA TYR A 32 21.786 5.351 5.454 1.00 0.00 C ATOM 466 C TYR A 32 22.689 5.125 6.662 1.00 0.00 C ATOM 467 O TYR A 32 23.904 5.314 6.599 1.00 0.00 O ATOM 468 CB TYR A 32 21.270 6.799 5.418 1.00 0.00 C ATOM 469 CG TYR A 32 21.476 7.571 6.707 1.00 0.00 C ATOM 470 CD1 TYR A 32 20.562 7.476 7.748 1.00 0.00 C ATOM 471 CD2 TYR A 32 22.589 8.383 6.884 1.00 0.00 C ATOM 472 CE1 TYR A 32 20.749 8.172 8.928 1.00 0.00 C ATOM 473 CE2 TYR A 32 22.784 9.080 8.061 1.00 0.00 C ATOM 474 CZ TYR A 32 21.861 8.971 9.079 1.00 0.00 C ATOM 475 OH TYR A 32 22.052 9.664 10.254 1.00 0.00 O ATOM 0 H TYR A 32 19.772 4.813 5.212 1.00 0.00 H new ATOM 0 HA TYR A 32 22.365 5.177 4.547 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.770 7.330 4.607 1.00 0.00 H new ATOM 0 HB3 TYR A 32 20.206 6.787 5.183 1.00 0.00 H new ATOM 0 HD1 TYR A 32 19.691 6.848 7.634 1.00 0.00 H new ATOM 0 HD2 TYR A 32 23.314 8.471 6.088 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.027 8.090 9.727 1.00 0.00 H new ATOM 0 HE2 TYR A 32 23.655 9.707 8.183 1.00 0.00 H new ATOM 0 HH TYR A 32 22.884 10.179 10.199 1.00 0.00 H new ATOM 485 N SER A 33 22.069 4.714 7.762 1.00 0.00 N ATOM 486 CA SER A 33 22.781 4.449 9.003 1.00 0.00 C ATOM 487 C SER A 33 23.814 3.349 8.812 1.00 0.00 C ATOM 488 O SER A 33 25.017 3.586 8.914 1.00 0.00 O ATOM 489 CB SER A 33 21.788 4.040 10.086 1.00 0.00 C ATOM 490 OG SER A 33 21.775 4.975 11.151 1.00 0.00 O ATOM 0 H SER A 33 21.063 4.556 7.817 1.00 0.00 H new ATOM 0 HA SER A 33 23.300 5.359 9.305 1.00 0.00 H new ATOM 0 HB2 SER A 33 20.789 3.961 9.656 1.00 0.00 H new ATOM 0 HB3 SER A 33 22.049 3.053 10.468 1.00 0.00 H new ATOM 0 HG SER A 33 21.129 4.689 11.830 1.00 0.00 H new ATOM 496 N PHE A 34 23.333 2.147 8.523 1.00 0.00 N ATOM 497 CA PHE A 34 24.210 1.005 8.305 1.00 0.00 C ATOM 498 C PHE A 34 24.584 0.903 6.832 1.00 0.00 C ATOM 499 O PHE A 34 24.891 -0.176 6.327 1.00 0.00 O ATOM 500 CB PHE A 34 23.532 -0.287 8.767 1.00 0.00 C ATOM 501 CG PHE A 34 23.972 -0.733 10.130 1.00 0.00 C ATOM 502 CD1 PHE A 34 24.513 0.176 11.025 1.00 0.00 C ATOM 503 CD2 PHE A 34 23.848 -2.058 10.517 1.00 0.00 C ATOM 504 CE1 PHE A 34 24.920 -0.228 12.282 1.00 0.00 C ATOM 505 CE2 PHE A 34 24.254 -2.467 11.773 1.00 0.00 C ATOM 506 CZ PHE A 34 24.790 -1.550 12.657 1.00 0.00 C ATOM 0 H PHE A 34 22.339 1.938 8.434 1.00 0.00 H new ATOM 0 HA PHE A 34 25.118 1.149 8.890 1.00 0.00 H new ATOM 0 HB2 PHE A 34 22.452 -0.141 8.771 1.00 0.00 H new ATOM 0 HB3 PHE A 34 23.744 -1.078 8.047 1.00 0.00 H new ATOM 0 HD1 PHE A 34 24.618 1.212 10.737 1.00 0.00 H new ATOM 0 HD2 PHE A 34 23.430 -2.778 9.830 1.00 0.00 H new ATOM 0 HE1 PHE A 34 25.340 0.490 12.971 1.00 0.00 H new ATOM 0 HE2 PHE A 34 24.153 -3.502 12.063 1.00 0.00 H new ATOM 0 HZ PHE A 34 25.107 -1.867 13.640 1.00 0.00 H new ATOM 516 N PHE A 35 24.550 2.042 6.150 1.00 0.00 N ATOM 517 CA PHE A 35 24.880 2.098 4.733 1.00 0.00 C ATOM 518 C PHE A 35 26.363 2.359 4.522 1.00 0.00 C ATOM 519 O PHE A 35 27.077 1.521 3.982 1.00 0.00 O ATOM 520 CB PHE A 35 24.054 3.177 4.031 1.00 0.00 C ATOM 521 CG PHE A 35 23.200 2.637 2.927 1.00 0.00 C ATOM 522 CD1 PHE A 35 23.621 1.541 2.197 1.00 0.00 C ATOM 523 CD2 PHE A 35 21.986 3.224 2.614 1.00 0.00 C ATOM 524 CE1 PHE A 35 22.849 1.038 1.169 1.00 0.00 C ATOM 525 CE2 PHE A 35 21.206 2.724 1.587 1.00 0.00 C ATOM 526 CZ PHE A 35 21.640 1.630 0.864 1.00 0.00 C ATOM 0 H PHE A 35 24.296 2.942 6.558 1.00 0.00 H new ATOM 0 HA PHE A 35 24.639 1.128 4.299 1.00 0.00 H new ATOM 0 HB2 PHE A 35 23.419 3.674 4.764 1.00 0.00 H new ATOM 0 HB3 PHE A 35 24.725 3.934 3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 35 24.565 1.073 2.434 1.00 0.00 H new ATOM 0 HD2 PHE A 35 21.645 4.080 3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 35 23.190 0.183 0.604 1.00 0.00 H new ATOM 0 HE2 PHE A 35 20.260 3.188 1.351 1.00 0.00 H new ATOM 0 HZ PHE A 35 21.034 1.238 0.061 1.00 0.00 H new ATOM 536 N LYS A 36 26.823 3.522 4.949 1.00 0.00 N ATOM 537 CA LYS A 36 28.228 3.877 4.797 1.00 0.00 C ATOM 538 C LYS A 36 29.126 2.685 5.125 1.00 0.00 C ATOM 539 O LYS A 36 30.098 2.415 4.420 1.00 0.00 O ATOM 540 CB LYS A 36 28.579 5.063 5.697 1.00 0.00 C ATOM 541 CG LYS A 36 27.627 6.238 5.548 1.00 0.00 C ATOM 542 CD LYS A 36 27.168 6.760 6.898 1.00 0.00 C ATOM 543 CE LYS A 36 27.277 8.273 6.976 1.00 0.00 C ATOM 544 NZ LYS A 36 28.671 8.715 7.249 1.00 0.00 N ATOM 0 H LYS A 36 26.250 4.235 5.401 1.00 0.00 H new ATOM 0 HA LYS A 36 28.396 4.161 3.758 1.00 0.00 H new ATOM 0 HB2 LYS A 36 28.578 4.734 6.736 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.592 5.395 5.469 1.00 0.00 H new ATOM 0 HG2 LYS A 36 28.120 7.038 4.996 1.00 0.00 H new ATOM 0 HG3 LYS A 36 26.760 5.933 4.961 1.00 0.00 H new ATOM 0 HD2 LYS A 36 26.135 6.459 7.074 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.770 6.310 7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 36 26.934 8.711 6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 36 26.618 8.645 7.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 28.703 9.753 7.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 28.990 8.318 8.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 29.296 8.382 6.487 1.00 0.00 H new ATOM 558 N PRO A 37 28.807 1.957 6.208 1.00 0.00 N ATOM 559 CA PRO A 37 29.578 0.788 6.640 1.00 0.00 C ATOM 560 C PRO A 37 29.393 -0.406 5.709 1.00 0.00 C ATOM 561 O PRO A 37 30.105 -1.404 5.812 1.00 0.00 O ATOM 562 CB PRO A 37 29.014 0.469 8.036 1.00 0.00 C ATOM 563 CG PRO A 37 28.144 1.629 8.396 1.00 0.00 C ATOM 564 CD PRO A 37 27.673 2.214 7.098 1.00 0.00 C ATOM 0 HA PRO A 37 30.649 0.991 6.638 1.00 0.00 H new ATOM 0 HB2 PRO A 37 28.443 -0.460 8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 37 29.816 0.341 8.763 1.00 0.00 H new ATOM 0 HG2 PRO A 37 27.301 1.309 9.008 1.00 0.00 H new ATOM 0 HG3 PRO A 37 28.698 2.366 8.977 1.00 0.00 H new ATOM 0 HD2 PRO A 37 26.761 1.734 6.743 1.00 0.00 H new ATOM 0 HD3 PRO A 37 27.459 3.279 7.186 1.00 0.00 H new ATOM 572 N LYS A 38 28.429 -0.296 4.799 1.00 0.00 N ATOM 573 CA LYS A 38 28.145 -1.364 3.848 1.00 0.00 C ATOM 574 C LYS A 38 28.131 -0.832 2.418 1.00 0.00 C ATOM 575 O LYS A 38 28.987 -1.181 1.605 1.00 0.00 O ATOM 576 CB LYS A 38 26.800 -2.020 4.173 1.00 0.00 C ATOM 577 CG LYS A 38 26.895 -3.517 4.412 1.00 0.00 C ATOM 578 CD LYS A 38 27.533 -3.829 5.755 1.00 0.00 C ATOM 579 CE LYS A 38 26.518 -4.394 6.736 1.00 0.00 C ATOM 580 NZ LYS A 38 26.956 -5.700 7.301 1.00 0.00 N ATOM 0 H LYS A 38 27.831 0.524 4.701 1.00 0.00 H new ATOM 0 HA LYS A 38 28.936 -2.109 3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 38 26.378 -1.545 5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 38 26.107 -1.835 3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 38 25.898 -3.957 4.371 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.479 -3.977 3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 38 28.344 -4.544 5.616 1.00 0.00 H new ATOM 0 HD3 LYS A 38 27.975 -2.922 6.169 1.00 0.00 H new ATOM 0 HE2 LYS A 38 26.362 -3.682 7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 38 25.559 -4.520 6.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 26.236 -6.050 7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 27.080 -6.387 6.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 27.858 -5.576 7.803 1.00 0.00 H new ATOM 594 N HIS A 39 27.154 0.017 2.124 1.00 0.00 N ATOM 595 CA HIS A 39 27.021 0.606 0.798 1.00 0.00 C ATOM 596 C HIS A 39 27.212 -0.444 -0.289 1.00 0.00 C ATOM 597 O HIS A 39 27.310 -1.638 -0.004 1.00 0.00 O ATOM 598 CB HIS A 39 28.030 1.742 0.619 1.00 0.00 C ATOM 599 CG HIS A 39 27.439 3.099 0.836 1.00 0.00 C ATOM 600 ND1 HIS A 39 26.289 3.309 1.567 1.00 0.00 N ATOM 601 CD2 HIS A 39 27.843 4.322 0.417 1.00 0.00 C ATOM 602 CE1 HIS A 39 26.011 4.598 1.588 1.00 0.00 C ATOM 603 NE2 HIS A 39 26.939 5.236 0.898 1.00 0.00 N ATOM 0 H HIS A 39 26.440 0.314 2.789 1.00 0.00 H new ATOM 0 HA HIS A 39 26.013 1.010 0.706 1.00 0.00 H new ATOM 0 HB2 HIS A 39 28.856 1.598 1.315 1.00 0.00 H new ATOM 0 HB3 HIS A 39 28.448 1.692 -0.386 1.00 0.00 H new ATOM 0 HD1 HIS A 39 25.739 2.580 2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 39 28.714 4.538 -0.184 1.00 0.00 H new ATOM 0 HE1 HIS A 39 25.168 5.054 2.085 1.00 0.00 H new ATOM 612 N LYS A 40 27.260 0.007 -1.537 1.00 0.00 N ATOM 613 CA LYS A 40 27.434 -0.895 -2.670 1.00 0.00 C ATOM 614 C LYS A 40 28.878 -0.881 -3.164 1.00 0.00 C ATOM 615 O LYS A 40 29.181 -1.404 -4.236 1.00 0.00 O ATOM 616 CB LYS A 40 26.492 -0.502 -3.808 1.00 0.00 C ATOM 617 CG LYS A 40 25.714 -1.674 -4.384 1.00 0.00 C ATOM 618 CD LYS A 40 26.416 -2.263 -5.596 1.00 0.00 C ATOM 619 CE LYS A 40 26.020 -1.541 -6.873 1.00 0.00 C ATOM 620 NZ LYS A 40 26.236 -2.385 -8.078 1.00 0.00 N ATOM 0 H LYS A 40 27.181 0.992 -1.790 1.00 0.00 H new ATOM 0 HA LYS A 40 27.194 -1.905 -2.337 1.00 0.00 H new ATOM 0 HB2 LYS A 40 25.789 0.247 -3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 40 27.072 -0.035 -4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 40 25.594 -2.443 -3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 40 24.713 -1.346 -4.665 1.00 0.00 H new ATOM 0 HD2 LYS A 40 27.496 -2.198 -5.460 1.00 0.00 H new ATOM 0 HD3 LYS A 40 26.168 -3.321 -5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 40 24.971 -1.252 -6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 40 26.599 -0.622 -6.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 25.954 -1.856 -8.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 27.242 -2.640 -8.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 25.664 -3.250 -8.003 1.00 0.00 H new ATOM 634 N LYS A 41 29.764 -0.280 -2.376 1.00 0.00 N ATOM 635 CA LYS A 41 31.175 -0.200 -2.736 1.00 0.00 C ATOM 636 C LYS A 41 31.364 0.627 -4.005 1.00 0.00 C ATOM 637 O LYS A 41 30.459 0.729 -4.832 1.00 0.00 O ATOM 638 CB LYS A 41 31.752 -1.603 -2.937 1.00 0.00 C ATOM 639 CG LYS A 41 32.266 -2.238 -1.655 1.00 0.00 C ATOM 640 CD LYS A 41 33.719 -2.665 -1.787 1.00 0.00 C ATOM 641 CE LYS A 41 34.660 -1.643 -1.170 1.00 0.00 C ATOM 642 NZ LYS A 41 35.100 -2.046 0.195 1.00 0.00 N ATOM 0 H LYS A 41 29.530 0.158 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 41 31.707 0.290 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 41 30.983 -2.245 -3.368 1.00 0.00 H new ATOM 0 HB3 LYS A 41 32.567 -1.552 -3.659 1.00 0.00 H new ATOM 0 HG2 LYS A 41 32.167 -1.530 -0.832 1.00 0.00 H new ATOM 0 HG3 LYS A 41 31.653 -3.104 -1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 41 33.861 -3.631 -1.302 1.00 0.00 H new ATOM 0 HD3 LYS A 41 33.966 -2.798 -2.840 1.00 0.00 H new ATOM 0 HE2 LYS A 41 35.533 -1.520 -1.811 1.00 0.00 H new ATOM 0 HE3 LYS A 41 34.162 -0.675 -1.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 35.740 -1.323 0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 34.270 -2.139 0.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 35.598 -2.958 0.144 1.00 0.00 H new ATOM 656 N LYS A 42 32.546 1.218 -4.150 1.00 0.00 N ATOM 657 CA LYS A 42 32.851 2.037 -5.318 1.00 0.00 C ATOM 658 C LYS A 42 33.020 1.173 -6.562 1.00 0.00 C ATOM 659 O LYS A 42 32.612 -0.007 -6.522 1.00 0.00 O ATOM 660 CB LYS A 42 34.120 2.858 -5.076 1.00 0.00 C ATOM 661 CG LYS A 42 35.338 2.012 -4.743 1.00 0.00 C ATOM 662 CD LYS A 42 36.297 2.754 -3.826 1.00 0.00 C ATOM 663 CE LYS A 42 37.517 3.255 -4.582 1.00 0.00 C ATOM 664 NZ LYS A 42 38.455 4.000 -3.696 1.00 0.00 N ATOM 665 OXT LYS A 42 33.557 1.682 -7.568 1.00 0.00 O ATOM 0 H LYS A 42 33.307 1.145 -3.475 1.00 0.00 H new ATOM 0 HA LYS A 42 32.014 2.715 -5.481 1.00 0.00 H new ATOM 0 HB2 LYS A 42 34.333 3.453 -5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 42 33.940 3.558 -4.260 1.00 0.00 H new ATOM 0 HG2 LYS A 42 35.019 1.086 -4.265 1.00 0.00 H new ATOM 0 HG3 LYS A 42 35.853 1.735 -5.663 1.00 0.00 H new ATOM 0 HD2 LYS A 42 35.782 3.597 -3.365 1.00 0.00 H new ATOM 0 HD3 LYS A 42 36.614 2.094 -3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 42 38.037 2.409 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 42 37.197 3.903 -5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 39.273 4.324 -4.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 37.967 4.822 -3.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 38.781 3.375 -2.932 1.00 0.00 H new TER 679 LYS A 42