USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 SER OG : rot 25:sc= 0.18! USER MOD Set 1.2: A 29 HIS : no HD1:sc= -4.13! C(o=-4!,f=-5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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+ -164:sc=-0.000964 (180deg=-0.0194) USER MOD Single : A 10 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000336) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot 68:sc= 0.848 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+ 165:sc= -1.77! (180deg=-2.12!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= -9.83! C(o=-9.8!,f=-16!) 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 -25.621 4.191 6.027 1.00 0.00 N ATOM 2 CA GLY A 1 -26.413 5.431 6.252 1.00 0.00 C ATOM 3 C GLY A 1 -26.451 5.838 7.711 1.00 0.00 C ATOM 4 O GLY A 1 -25.760 6.771 8.122 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.626 3.955 5.014 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.642 4.343 6.343 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.041 3.408 6.567 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -25.987 6.243 5.663 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.431 5.278 5.894 1.00 0.00 H new ATOM 10 N LYS A 2 -27.261 5.137 8.496 1.00 0.00 N ATOM 11 CA LYS A 2 -27.390 5.429 9.918 1.00 0.00 C ATOM 12 C LYS A 2 -26.300 4.724 10.719 1.00 0.00 C ATOM 13 O LYS A 2 -25.909 5.181 11.793 1.00 0.00 O ATOM 14 CB LYS A 2 -28.769 5.002 10.425 1.00 0.00 C ATOM 15 CG LYS A 2 -29.923 5.588 9.622 1.00 0.00 C ATOM 16 CD LYS A 2 -29.573 6.956 9.062 1.00 0.00 C ATOM 17 CE LYS A 2 -29.192 7.927 10.167 1.00 0.00 C ATOM 18 NZ LYS A 2 -29.966 9.195 10.085 1.00 0.00 N ATOM 0 H LYS A 2 -27.839 4.362 8.171 1.00 0.00 H new ATOM 0 HA LYS A 2 -27.278 6.505 10.054 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -28.835 3.914 10.400 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -28.873 5.303 11.467 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -30.178 4.914 8.805 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -30.806 5.668 10.257 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -28.747 6.862 8.358 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -30.423 7.351 8.505 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -29.364 7.459 11.136 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -28.126 8.148 10.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -29.676 9.829 10.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -29.782 9.655 9.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -30.982 8.988 10.171 1.00 0.00 H new ATOM 32 N ILE A 3 -25.814 3.608 10.188 1.00 0.00 N ATOM 33 CA ILE A 3 -24.770 2.838 10.849 1.00 0.00 C ATOM 34 C ILE A 3 -23.561 2.665 9.939 1.00 0.00 C ATOM 35 O ILE A 3 -23.448 1.671 9.221 1.00 0.00 O ATOM 36 CB ILE A 3 -25.281 1.451 11.274 1.00 0.00 C ATOM 37 CG1 ILE A 3 -26.706 1.557 11.821 1.00 0.00 C ATOM 38 CG2 ILE A 3 -24.352 0.842 12.311 1.00 0.00 C ATOM 39 CD1 ILE A 3 -27.680 0.612 11.153 1.00 0.00 C ATOM 0 H ILE A 3 -26.128 3.217 9.300 1.00 0.00 H new ATOM 0 HA ILE A 3 -24.477 3.396 11.738 1.00 0.00 H new ATOM 0 HB ILE A 3 -25.295 0.799 10.401 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -26.692 1.354 12.892 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -27.060 2.580 11.695 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -24.726 -0.139 12.603 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -23.353 0.739 11.888 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -24.310 1.489 13.187 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -28.670 0.741 11.590 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -27.723 0.829 10.086 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -27.349 -0.416 11.301 1.00 0.00 H new ATOM 51 N PRO A 4 -22.641 3.640 9.956 1.00 0.00 N ATOM 52 CA PRO A 4 -21.439 3.613 9.138 1.00 0.00 C ATOM 53 C PRO A 4 -20.308 2.838 9.797 1.00 0.00 C ATOM 54 O PRO A 4 -19.240 3.388 10.066 1.00 0.00 O ATOM 55 CB PRO A 4 -21.066 5.096 8.992 1.00 0.00 C ATOM 56 CG PRO A 4 -21.963 5.858 9.926 1.00 0.00 C ATOM 57 CD PRO A 4 -22.698 4.850 10.770 1.00 0.00 C ATOM 0 HA PRO A 4 -21.608 3.111 8.185 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -20.018 5.258 9.243 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -21.203 5.431 7.964 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -21.380 6.531 10.554 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -22.666 6.474 9.365 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -22.219 4.708 11.739 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -23.725 5.158 10.964 1.00 0.00 H new ATOM 65 N VAL A 5 -20.544 1.556 10.042 1.00 0.00 N ATOM 66 CA VAL A 5 -19.537 0.707 10.655 1.00 0.00 C ATOM 67 C VAL A 5 -18.397 0.453 9.683 1.00 0.00 C ATOM 68 O VAL A 5 -17.228 0.436 10.068 1.00 0.00 O ATOM 69 CB VAL A 5 -20.127 -0.640 11.105 1.00 0.00 C ATOM 70 CG1 VAL A 5 -19.039 -1.530 11.684 1.00 0.00 C ATOM 71 CG2 VAL A 5 -21.245 -0.421 12.111 1.00 0.00 C ATOM 0 H VAL A 5 -21.422 1.084 9.826 1.00 0.00 H new ATOM 0 HA VAL A 5 -19.164 1.232 11.534 1.00 0.00 H new ATOM 0 HB VAL A 5 -20.549 -1.144 10.235 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -19.474 -2.479 11.997 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -18.277 -1.713 10.926 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.585 -1.037 12.544 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -21.651 -1.384 12.419 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.853 0.103 12.983 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -22.034 0.176 11.654 1.00 0.00 H new ATOM 81 N LYS A 6 -18.748 0.276 8.415 1.00 0.00 N ATOM 82 CA LYS A 6 -17.753 0.047 7.380 1.00 0.00 C ATOM 83 C LYS A 6 -16.995 1.338 7.094 1.00 0.00 C ATOM 84 O LYS A 6 -16.001 1.340 6.367 1.00 0.00 O ATOM 85 CB LYS A 6 -18.416 -0.473 6.102 1.00 0.00 C ATOM 86 CG LYS A 6 -18.994 -1.875 6.237 1.00 0.00 C ATOM 87 CD LYS A 6 -20.360 -1.864 6.907 1.00 0.00 C ATOM 88 CE LYS A 6 -21.383 -1.094 6.087 1.00 0.00 C ATOM 89 NZ LYS A 6 -22.721 -1.076 6.740 1.00 0.00 N ATOM 0 H LYS A 6 -19.712 0.287 8.081 1.00 0.00 H new ATOM 0 HA LYS A 6 -17.049 -0.707 7.732 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -19.213 0.212 5.812 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -17.683 -0.468 5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -19.078 -2.330 5.250 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -18.310 -2.495 6.817 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -20.704 -2.889 7.049 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -20.276 -1.416 7.897 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -21.036 -0.071 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -21.468 -1.544 5.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -23.389 -0.541 6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -23.064 -2.051 6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -22.646 -0.623 7.673 1.00 0.00 H new ATOM 103 N ALA A 7 -17.464 2.434 7.690 1.00 0.00 N ATOM 104 CA ALA A 7 -16.824 3.731 7.519 1.00 0.00 C ATOM 105 C ALA A 7 -15.711 3.896 8.540 1.00 0.00 C ATOM 106 O ALA A 7 -14.594 4.291 8.206 1.00 0.00 O ATOM 107 CB ALA A 7 -17.842 4.852 7.658 1.00 0.00 C ATOM 0 H ALA A 7 -18.285 2.446 8.295 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.396 3.782 6.518 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.345 5.813 7.527 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -18.616 4.737 6.899 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.296 4.810 8.648 1.00 0.00 H new ATOM 113 N ILE A 8 -16.025 3.565 9.786 1.00 0.00 N ATOM 114 CA ILE A 8 -15.052 3.650 10.864 1.00 0.00 C ATOM 115 C ILE A 8 -13.840 2.784 10.523 1.00 0.00 C ATOM 116 O ILE A 8 -12.696 3.164 10.772 1.00 0.00 O ATOM 117 CB ILE A 8 -15.686 3.222 12.218 1.00 0.00 C ATOM 118 CG1 ILE A 8 -15.959 4.458 13.078 1.00 0.00 C ATOM 119 CG2 ILE A 8 -14.809 2.231 12.977 1.00 0.00 C ATOM 120 CD1 ILE A 8 -17.121 4.289 14.034 1.00 0.00 C ATOM 0 H ILE A 8 -16.946 3.235 10.074 1.00 0.00 H new ATOM 0 HA ILE A 8 -14.726 4.685 10.972 1.00 0.00 H new ATOM 0 HB ILE A 8 -16.626 2.716 11.997 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -15.062 4.698 13.649 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -16.158 5.308 12.425 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -15.293 1.961 13.916 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -14.665 1.335 12.373 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -13.841 2.687 13.186 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.255 5.205 14.610 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -18.029 4.080 13.469 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.917 3.461 14.712 1.00 0.00 H new ATOM 132 N LYS A 9 -14.113 1.626 9.931 1.00 0.00 N ATOM 133 CA LYS A 9 -13.063 0.703 9.524 1.00 0.00 C ATOM 134 C LYS A 9 -12.256 1.310 8.385 1.00 0.00 C ATOM 135 O LYS A 9 -11.024 1.285 8.387 1.00 0.00 O ATOM 136 CB LYS A 9 -13.683 -0.625 9.084 1.00 0.00 C ATOM 137 CG LYS A 9 -12.672 -1.654 8.615 1.00 0.00 C ATOM 138 CD LYS A 9 -13.351 -2.965 8.256 1.00 0.00 C ATOM 139 CE LYS A 9 -14.229 -3.465 9.391 1.00 0.00 C ATOM 140 NZ LYS A 9 -15.673 -3.213 9.130 1.00 0.00 N ATOM 0 H LYS A 9 -15.058 1.304 9.722 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.398 0.519 10.368 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.251 -1.042 9.916 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.392 -0.434 8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.134 -1.271 7.748 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.934 -1.826 9.398 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.956 -2.829 7.359 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.596 -3.715 8.021 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.067 -4.534 9.531 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.937 -2.974 10.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.208 -3.312 10.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.796 -2.250 8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.025 -3.901 8.434 1.00 0.00 H new ATOM 154 N LYS A 10 -12.972 1.869 7.416 1.00 0.00 N ATOM 155 CA LYS A 10 -12.346 2.504 6.267 1.00 0.00 C ATOM 156 C LYS A 10 -11.371 3.579 6.723 1.00 0.00 C ATOM 157 O LYS A 10 -10.333 3.797 6.099 1.00 0.00 O ATOM 158 CB LYS A 10 -13.416 3.114 5.359 1.00 0.00 C ATOM 159 CG LYS A 10 -13.114 2.980 3.877 1.00 0.00 C ATOM 160 CD LYS A 10 -14.279 3.467 3.029 1.00 0.00 C ATOM 161 CE LYS A 10 -15.328 2.381 2.849 1.00 0.00 C ATOM 162 NZ LYS A 10 -14.931 1.390 1.812 1.00 0.00 N ATOM 0 H LYS A 10 -13.992 1.894 7.406 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.794 1.749 5.707 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -14.373 2.636 5.570 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -13.527 4.170 5.603 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.219 3.553 3.633 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.900 1.938 3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -14.733 4.339 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.912 3.786 2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.487 1.869 3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -16.278 2.837 2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.681 0.677 1.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.788 1.876 0.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.047 0.924 2.098 1.00 0.00 H new ATOM 176 N ALA A 11 -11.710 4.245 7.820 1.00 0.00 N ATOM 177 CA ALA A 11 -10.858 5.291 8.364 1.00 0.00 C ATOM 178 C ALA A 11 -9.560 4.700 8.885 1.00 0.00 C ATOM 179 O ALA A 11 -8.472 5.142 8.516 1.00 0.00 O ATOM 180 CB ALA A 11 -11.582 6.052 9.465 1.00 0.00 C ATOM 0 H ALA A 11 -12.567 4.079 8.348 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.620 5.993 7.565 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -10.929 6.830 9.860 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.485 6.508 9.059 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.852 5.364 10.266 1.00 0.00 H new ATOM 186 N GLY A 12 -9.679 3.683 9.728 1.00 0.00 N ATOM 187 CA GLY A 12 -8.501 3.037 10.260 1.00 0.00 C ATOM 188 C GLY A 12 -7.580 2.576 9.153 1.00 0.00 C ATOM 189 O GLY A 12 -6.395 2.329 9.378 1.00 0.00 O ATOM 0 H GLY A 12 -10.567 3.297 10.050 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.969 3.728 10.914 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.796 2.183 10.870 1.00 0.00 H new ATOM 193 N ALA A 13 -8.131 2.465 7.945 1.00 0.00 N ATOM 194 CA ALA A 13 -7.352 2.036 6.791 1.00 0.00 C ATOM 195 C ALA A 13 -6.487 3.177 6.269 1.00 0.00 C ATOM 196 O ALA A 13 -5.260 3.078 6.240 1.00 0.00 O ATOM 197 CB ALA A 13 -8.272 1.520 5.695 1.00 0.00 C ATOM 0 H ALA A 13 -9.110 2.666 7.743 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.693 1.225 7.103 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.676 1.203 4.839 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.846 0.673 6.071 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.954 2.313 5.389 1.00 0.00 H new ATOM 203 N ALA A 14 -7.137 4.264 5.862 1.00 0.00 N ATOM 204 CA ALA A 14 -6.425 5.426 5.347 1.00 0.00 C ATOM 205 C ALA A 14 -5.379 5.906 6.344 1.00 0.00 C ATOM 206 O ALA A 14 -4.240 6.189 5.978 1.00 0.00 O ATOM 207 CB ALA A 14 -7.404 6.545 5.021 1.00 0.00 C ATOM 0 H ALA A 14 -8.152 4.363 5.879 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.912 5.134 4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.857 7.406 4.637 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.113 6.200 4.268 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.944 6.831 5.924 1.00 0.00 H new ATOM 213 N ILE A 15 -5.775 5.992 7.610 1.00 0.00 N ATOM 214 CA ILE A 15 -4.868 6.431 8.662 1.00 0.00 C ATOM 215 C ILE A 15 -3.599 5.591 8.666 1.00 0.00 C ATOM 216 O ILE A 15 -2.488 6.121 8.656 1.00 0.00 O ATOM 217 CB ILE A 15 -5.526 6.347 10.052 1.00 0.00 C ATOM 218 CG1 ILE A 15 -6.849 7.115 10.066 1.00 0.00 C ATOM 219 CG2 ILE A 15 -4.581 6.888 11.116 1.00 0.00 C ATOM 220 CD1 ILE A 15 -7.720 6.790 11.260 1.00 0.00 C ATOM 0 H ILE A 15 -6.716 5.764 7.931 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.620 7.472 8.452 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.736 5.301 10.275 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.640 8.185 10.059 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.400 6.892 9.152 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.058 6.823 12.094 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.663 6.300 11.120 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.344 7.929 10.897 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -8.642 7.369 11.206 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.959 5.727 11.257 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.187 7.040 12.178 1.00 0.00 H new ATOM 232 N GLY A 16 -3.776 4.277 8.676 1.00 0.00 N ATOM 233 CA GLY A 16 -2.641 3.375 8.677 1.00 0.00 C ATOM 234 C GLY A 16 -1.655 3.687 7.568 1.00 0.00 C ATOM 235 O GLY A 16 -0.446 3.531 7.740 1.00 0.00 O ATOM 0 H GLY A 16 -4.687 3.819 8.683 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.133 3.436 9.639 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.995 2.350 8.567 1.00 0.00 H new ATOM 239 N LYS A 17 -2.174 4.129 6.426 1.00 0.00 N ATOM 240 CA LYS A 17 -1.329 4.465 5.285 1.00 0.00 C ATOM 241 C LYS A 17 -0.430 5.652 5.605 1.00 0.00 C ATOM 242 O LYS A 17 0.768 5.629 5.324 1.00 0.00 O ATOM 243 CB LYS A 17 -2.189 4.776 4.058 1.00 0.00 C ATOM 244 CG LYS A 17 -2.888 3.555 3.481 1.00 0.00 C ATOM 245 CD LYS A 17 -4.337 3.855 3.136 1.00 0.00 C ATOM 246 CE LYS A 17 -4.783 3.096 1.897 1.00 0.00 C ATOM 247 NZ LYS A 17 -5.193 4.016 0.800 1.00 0.00 N ATOM 0 H LYS A 17 -3.173 4.262 6.267 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.698 3.603 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.939 5.520 4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.561 5.223 3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.361 3.221 2.587 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.846 2.737 4.200 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.976 3.587 3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.459 4.926 2.972 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.971 2.457 1.551 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.616 2.442 2.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.490 3.460 -0.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.985 4.608 1.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.390 4.623 0.538 1.00 0.00 H new ATOM 261 N GLY A 18 -1.013 6.684 6.201 1.00 0.00 N ATOM 262 CA GLY A 18 -0.246 7.863 6.555 1.00 0.00 C ATOM 263 C GLY A 18 0.933 7.528 7.446 1.00 0.00 C ATOM 264 O GLY A 18 2.044 8.016 7.231 1.00 0.00 O ATOM 0 H GLY A 18 -2.002 6.726 6.446 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.112 8.348 5.647 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.893 8.577 7.064 1.00 0.00 H new ATOM 268 N LEU A 19 0.693 6.686 8.446 1.00 0.00 N ATOM 269 CA LEU A 19 1.744 6.278 9.370 1.00 0.00 C ATOM 270 C LEU A 19 2.870 5.574 8.621 1.00 0.00 C ATOM 271 O LEU A 19 4.048 5.817 8.878 1.00 0.00 O ATOM 272 CB LEU A 19 1.178 5.354 10.450 1.00 0.00 C ATOM 273 CG LEU A 19 -0.153 5.799 11.059 1.00 0.00 C ATOM 274 CD1 LEU A 19 -0.704 4.720 11.976 1.00 0.00 C ATOM 275 CD2 LEU A 19 0.017 7.109 11.816 1.00 0.00 C ATOM 0 H LEU A 19 -0.220 6.273 8.637 1.00 0.00 H new ATOM 0 HA LEU A 19 2.145 7.172 9.847 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.049 4.359 10.023 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.913 5.264 11.250 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.866 5.961 10.250 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.651 5.052 12.401 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.863 3.805 11.406 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.007 4.528 12.780 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.940 7.410 12.242 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.745 6.975 12.616 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.368 7.882 11.132 1.00 0.00 H new ATOM 287 N ARG A 20 2.493 4.705 7.690 1.00 0.00 N ATOM 288 CA ARG A 20 3.467 3.966 6.895 1.00 0.00 C ATOM 289 C ARG A 20 4.398 4.925 6.161 1.00 0.00 C ATOM 290 O ARG A 20 5.568 4.615 5.929 1.00 0.00 O ATOM 291 CB ARG A 20 2.756 3.055 5.893 1.00 0.00 C ATOM 292 CG ARG A 20 3.375 1.671 5.783 1.00 0.00 C ATOM 293 CD ARG A 20 2.664 0.821 4.743 1.00 0.00 C ATOM 294 NE ARG A 20 2.383 -0.525 5.237 1.00 0.00 N ATOM 295 CZ ARG A 20 2.111 -1.559 4.447 1.00 0.00 C ATOM 296 NH1 ARG A 20 2.085 -1.403 3.131 1.00 0.00 N ATOM 297 NH2 ARG A 20 1.867 -2.751 4.974 1.00 0.00 N ATOM 0 H ARG A 20 1.520 4.495 7.467 1.00 0.00 H new ATOM 0 HA ARG A 20 4.062 3.350 7.569 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.711 2.954 6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.769 3.529 4.911 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.429 1.763 5.520 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.331 1.174 6.752 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.730 1.304 4.456 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.279 0.757 3.845 1.00 0.00 H new ATOM 0 HE ARG A 20 2.396 -0.680 6.245 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.274 -0.488 2.722 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.876 -2.198 2.527 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.888 -2.875 5.986 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.658 -3.544 4.367 1.00 0.00 H new ATOM 311 N ALA A 21 3.871 6.092 5.803 1.00 0.00 N ATOM 312 CA ALA A 21 4.656 7.101 5.101 1.00 0.00 C ATOM 313 C ALA A 21 5.768 7.635 5.993 1.00 0.00 C ATOM 314 O ALA A 21 6.936 7.650 5.607 1.00 0.00 O ATOM 315 CB ALA A 21 3.757 8.239 4.637 1.00 0.00 C ATOM 0 H ALA A 21 2.905 6.362 5.987 1.00 0.00 H new ATOM 0 HA ALA A 21 5.112 6.635 4.227 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.355 8.985 4.114 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.994 7.849 3.963 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.277 8.699 5.501 1.00 0.00 H new ATOM 321 N ILE A 22 5.396 8.066 7.193 1.00 0.00 N ATOM 322 CA ILE A 22 6.363 8.594 8.147 1.00 0.00 C ATOM 323 C ILE A 22 7.320 7.502 8.606 1.00 0.00 C ATOM 324 O ILE A 22 8.454 7.779 8.996 1.00 0.00 O ATOM 325 CB ILE A 22 5.663 9.207 9.375 1.00 0.00 C ATOM 326 CG1 ILE A 22 4.605 10.218 8.931 1.00 0.00 C ATOM 327 CG2 ILE A 22 6.680 9.868 10.294 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.202 9.858 9.368 1.00 0.00 C ATOM 0 H ILE A 22 4.433 8.060 7.528 1.00 0.00 H new ATOM 0 HA ILE A 22 6.925 9.377 7.637 1.00 0.00 H new ATOM 0 HB ILE A 22 5.170 8.408 9.929 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.861 11.199 9.332 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.628 10.302 7.844 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.168 10.296 11.156 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.402 9.125 10.633 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.200 10.658 9.753 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.505 10.620 9.018 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.926 8.892 8.946 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.163 9.803 10.456 1.00 0.00 H new ATOM 340 N ASN A 23 6.858 6.258 8.546 1.00 0.00 N ATOM 341 CA ASN A 23 7.676 5.121 8.945 1.00 0.00 C ATOM 342 C ASN A 23 8.766 4.862 7.912 1.00 0.00 C ATOM 343 O ASN A 23 9.947 4.767 8.248 1.00 0.00 O ATOM 344 CB ASN A 23 6.808 3.875 9.117 1.00 0.00 C ATOM 345 CG ASN A 23 7.069 3.169 10.433 1.00 0.00 C ATOM 346 OD1 ASN A 23 6.375 3.402 11.423 1.00 0.00 O ATOM 347 ND2 ASN A 23 8.076 2.304 10.451 1.00 0.00 N ATOM 0 H ASN A 23 5.922 6.012 8.225 1.00 0.00 H new ATOM 0 HA ASN A 23 8.147 5.354 9.900 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.757 4.157 9.061 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.998 3.186 8.294 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.301 1.801 11.309 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.625 2.142 9.606 1.00 0.00 H new ATOM 354 N ILE A 24 8.362 4.758 6.649 1.00 0.00 N ATOM 355 CA ILE A 24 9.303 4.522 5.570 1.00 0.00 C ATOM 356 C ILE A 24 10.390 5.590 5.566 1.00 0.00 C ATOM 357 O ILE A 24 11.541 5.319 5.219 1.00 0.00 O ATOM 358 CB ILE A 24 8.595 4.507 4.204 1.00 0.00 C ATOM 359 CG1 ILE A 24 7.873 5.831 3.959 1.00 0.00 C ATOM 360 CG2 ILE A 24 7.621 3.341 4.126 1.00 0.00 C ATOM 361 CD1 ILE A 24 7.814 6.226 2.500 1.00 0.00 C ATOM 0 H ILE A 24 7.389 4.834 6.353 1.00 0.00 H new ATOM 0 HA ILE A 24 9.756 3.545 5.738 1.00 0.00 H new ATOM 0 HB ILE A 24 9.347 4.380 3.425 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.858 5.759 4.349 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.375 6.619 4.520 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.128 3.343 3.154 1.00 0.00 H new ATOM 0 HG22 ILE A 24 8.163 2.404 4.255 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.873 3.439 4.913 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.288 7.175 2.401 1.00 0.00 H new ATOM 0 HD12 ILE A 24 8.827 6.330 2.110 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.285 5.458 1.936 1.00 0.00 H new ATOM 373 N ALA A 25 10.022 6.805 5.968 1.00 0.00 N ATOM 374 CA ALA A 25 10.975 7.906 6.021 1.00 0.00 C ATOM 375 C ALA A 25 12.020 7.654 7.095 1.00 0.00 C ATOM 376 O ALA A 25 13.221 7.781 6.850 1.00 0.00 O ATOM 377 CB ALA A 25 10.259 9.223 6.274 1.00 0.00 C ATOM 0 H ALA A 25 9.076 7.049 6.260 1.00 0.00 H new ATOM 0 HA ALA A 25 11.479 7.970 5.057 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.988 10.032 6.310 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.548 9.411 5.470 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.727 9.171 7.224 1.00 0.00 H new ATOM 383 N SER A 26 11.560 7.277 8.280 1.00 0.00 N ATOM 384 CA SER A 26 12.460 6.984 9.383 1.00 0.00 C ATOM 385 C SER A 26 13.284 5.739 9.072 1.00 0.00 C ATOM 386 O SER A 26 14.226 5.407 9.793 1.00 0.00 O ATOM 387 CB SER A 26 11.672 6.783 10.679 1.00 0.00 C ATOM 388 OG SER A 26 12.248 5.763 11.476 1.00 0.00 O ATOM 0 H SER A 26 10.570 7.167 8.500 1.00 0.00 H new ATOM 0 HA SER A 26 13.134 7.831 9.514 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.647 7.717 11.241 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.640 6.525 10.444 1.00 0.00 H new ATOM 0 HG SER A 26 13.199 5.674 11.257 1.00 0.00 H new ATOM 394 N THR A 27 12.925 5.053 7.986 1.00 0.00 N ATOM 395 CA THR A 27 13.633 3.847 7.574 1.00 0.00 C ATOM 396 C THR A 27 14.797 4.195 6.657 1.00 0.00 C ATOM 397 O THR A 27 15.894 3.651 6.796 1.00 0.00 O ATOM 398 CB THR A 27 12.678 2.888 6.863 1.00 0.00 C ATOM 399 OG1 THR A 27 11.418 2.866 7.508 1.00 0.00 O ATOM 400 CG2 THR A 27 13.191 1.466 6.809 1.00 0.00 C ATOM 0 H THR A 27 12.148 5.314 7.378 1.00 0.00 H new ATOM 0 HA THR A 27 14.026 3.360 8.466 1.00 0.00 H new ATOM 0 HB THR A 27 12.593 3.266 5.844 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.976 3.733 7.392 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.466 0.837 6.292 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.140 1.442 6.274 1.00 0.00 H new ATOM 0 HG23 THR A 27 13.337 1.093 7.823 1.00 0.00 H new ATOM 408 N ALA A 28 14.556 5.104 5.719 1.00 0.00 N ATOM 409 CA ALA A 28 15.589 5.523 4.784 1.00 0.00 C ATOM 410 C ALA A 28 16.913 5.735 5.504 1.00 0.00 C ATOM 411 O ALA A 28 17.853 4.955 5.344 1.00 0.00 O ATOM 412 CB ALA A 28 15.168 6.793 4.061 1.00 0.00 C ATOM 0 H ALA A 28 13.655 5.563 5.587 1.00 0.00 H new ATOM 0 HA ALA A 28 15.724 4.732 4.046 1.00 0.00 H new ATOM 0 HB1 ALA A 28 15.952 7.093 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.245 6.609 3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 28 15.005 7.588 4.788 1.00 0.00 H new ATOM 418 N HIS A 29 16.978 6.793 6.304 1.00 0.00 N ATOM 419 CA HIS A 29 18.186 7.105 7.059 1.00 0.00 C ATOM 420 C HIS A 29 18.677 5.875 7.812 1.00 0.00 C ATOM 421 O HIS A 29 19.880 5.670 7.972 1.00 0.00 O ATOM 422 CB HIS A 29 17.925 8.253 8.036 1.00 0.00 C ATOM 423 CG HIS A 29 17.113 7.856 9.229 1.00 0.00 C ATOM 424 ND1 HIS A 29 17.648 7.729 10.493 1.00 0.00 N ATOM 425 CD2 HIS A 29 15.798 7.562 9.347 1.00 0.00 C ATOM 426 CE1 HIS A 29 16.697 7.372 11.337 1.00 0.00 C ATOM 427 NE2 HIS A 29 15.565 7.265 10.668 1.00 0.00 N ATOM 0 H HIS A 29 16.210 7.448 6.447 1.00 0.00 H new ATOM 0 HA HIS A 29 18.959 7.415 6.356 1.00 0.00 H new ATOM 0 HB2 HIS A 29 18.880 8.654 8.375 1.00 0.00 H new ATOM 0 HB3 HIS A 29 17.411 9.057 7.509 1.00 0.00 H new ATOM 0 HD2 HIS A 29 15.068 7.561 8.551 1.00 0.00 H new ATOM 0 HE1 HIS A 29 16.824 7.197 12.395 1.00 0.00 H new ATOM 0 HE2 HIS A 29 14.663 7.004 11.067 1.00 0.00 H new ATOM 436 N ASP A 30 17.735 5.055 8.268 1.00 0.00 N ATOM 437 CA ASP A 30 18.069 3.839 8.999 1.00 0.00 C ATOM 438 C ASP A 30 18.813 2.860 8.097 1.00 0.00 C ATOM 439 O ASP A 30 19.577 2.019 8.570 1.00 0.00 O ATOM 440 CB ASP A 30 16.803 3.181 9.552 1.00 0.00 C ATOM 441 CG ASP A 30 17.082 2.321 10.768 1.00 0.00 C ATOM 442 OD1 ASP A 30 18.249 2.283 11.213 1.00 0.00 O ATOM 443 OD2 ASP A 30 16.136 1.684 11.275 1.00 0.00 O ATOM 0 H ASP A 30 16.735 5.211 8.144 1.00 0.00 H new ATOM 0 HA ASP A 30 18.717 4.110 9.833 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.081 3.954 9.815 1.00 0.00 H new ATOM 0 HB3 ASP A 30 16.346 2.569 8.775 1.00 0.00 H new ATOM 448 N VAL A 31 18.589 2.984 6.792 1.00 0.00 N ATOM 449 CA VAL A 31 19.243 2.118 5.820 1.00 0.00 C ATOM 450 C VAL A 31 20.651 2.613 5.524 1.00 0.00 C ATOM 451 O VAL A 31 21.603 1.832 5.493 1.00 0.00 O ATOM 452 CB VAL A 31 18.446 2.039 4.504 1.00 0.00 C ATOM 453 CG1 VAL A 31 18.942 0.885 3.646 1.00 0.00 C ATOM 454 CG2 VAL A 31 16.958 1.901 4.787 1.00 0.00 C ATOM 0 H VAL A 31 17.960 3.676 6.385 1.00 0.00 H new ATOM 0 HA VAL A 31 19.290 1.121 6.258 1.00 0.00 H new ATOM 0 HB VAL A 31 18.603 2.965 3.951 1.00 0.00 H new ATOM 0 HG11 VAL A 31 18.367 0.846 2.721 1.00 0.00 H new ATOM 0 HG12 VAL A 31 19.996 1.033 3.412 1.00 0.00 H new ATOM 0 HG13 VAL A 31 18.819 -0.052 4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.412 1.847 3.845 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.780 0.993 5.363 1.00 0.00 H new ATOM 0 HG23 VAL A 31 16.614 2.765 5.356 1.00 0.00 H new ATOM 464 N TYR A 32 20.777 3.918 5.325 1.00 0.00 N ATOM 465 CA TYR A 32 22.073 4.522 5.053 1.00 0.00 C ATOM 466 C TYR A 32 22.989 4.343 6.258 1.00 0.00 C ATOM 467 O TYR A 32 24.210 4.464 6.154 1.00 0.00 O ATOM 468 CB TYR A 32 21.917 6.010 4.728 1.00 0.00 C ATOM 469 CG TYR A 32 21.216 6.281 3.414 1.00 0.00 C ATOM 470 CD1 TYR A 32 21.124 5.299 2.435 1.00 0.00 C ATOM 471 CD2 TYR A 32 20.650 7.522 3.152 1.00 0.00 C ATOM 472 CE1 TYR A 32 20.488 5.547 1.234 1.00 0.00 C ATOM 473 CE2 TYR A 32 20.011 7.777 1.954 1.00 0.00 C ATOM 474 CZ TYR A 32 19.932 6.787 0.998 1.00 0.00 C ATOM 475 OH TYR A 32 19.297 7.038 -0.196 1.00 0.00 O ATOM 0 H TYR A 32 19.999 4.577 5.347 1.00 0.00 H new ATOM 0 HA TYR A 32 22.515 4.026 4.189 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.359 6.491 5.532 1.00 0.00 H new ATOM 0 HB3 TYR A 32 22.904 6.472 4.704 1.00 0.00 H new ATOM 0 HD1 TYR A 32 21.557 4.326 2.616 1.00 0.00 H new ATOM 0 HD2 TYR A 32 20.710 8.301 3.898 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.426 4.773 0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 32 19.575 8.747 1.767 1.00 0.00 H new ATOM 0 HH TYR A 32 18.961 7.959 -0.201 1.00 0.00 H new ATOM 485 N SER A 33 22.382 4.043 7.400 1.00 0.00 N ATOM 486 CA SER A 33 23.124 3.828 8.633 1.00 0.00 C ATOM 487 C SER A 33 23.714 2.427 8.653 1.00 0.00 C ATOM 488 O SER A 33 24.932 2.255 8.663 1.00 0.00 O ATOM 489 CB SER A 33 22.204 4.022 9.833 1.00 0.00 C ATOM 490 OG SER A 33 22.709 5.014 10.709 1.00 0.00 O ATOM 0 H SER A 33 21.371 3.943 7.496 1.00 0.00 H new ATOM 0 HA SER A 33 23.937 4.552 8.686 1.00 0.00 H new ATOM 0 HB2 SER A 33 21.210 4.308 9.490 1.00 0.00 H new ATOM 0 HB3 SER A 33 22.097 3.079 10.369 1.00 0.00 H new ATOM 0 HG SER A 33 22.100 5.120 11.469 1.00 0.00 H new ATOM 496 N PHE A 34 22.838 1.429 8.633 1.00 0.00 N ATOM 497 CA PHE A 34 23.276 0.038 8.622 1.00 0.00 C ATOM 498 C PHE A 34 24.136 -0.204 7.391 1.00 0.00 C ATOM 499 O PHE A 34 24.935 -1.139 7.339 1.00 0.00 O ATOM 500 CB PHE A 34 22.070 -0.904 8.616 1.00 0.00 C ATOM 501 CG PHE A 34 22.174 -2.027 9.609 1.00 0.00 C ATOM 502 CD1 PHE A 34 22.296 -1.765 10.965 1.00 0.00 C ATOM 503 CD2 PHE A 34 22.145 -3.346 9.185 1.00 0.00 C ATOM 504 CE1 PHE A 34 22.387 -2.798 11.878 1.00 0.00 C ATOM 505 CE2 PHE A 34 22.238 -4.382 10.093 1.00 0.00 C ATOM 506 CZ PHE A 34 22.358 -4.109 11.442 1.00 0.00 C ATOM 0 H PHE A 34 21.826 1.556 8.624 1.00 0.00 H new ATOM 0 HA PHE A 34 23.859 -0.162 9.521 1.00 0.00 H new ATOM 0 HB2 PHE A 34 21.169 -0.327 8.826 1.00 0.00 H new ATOM 0 HB3 PHE A 34 21.954 -1.324 7.617 1.00 0.00 H new ATOM 0 HD1 PHE A 34 22.320 -0.742 11.311 1.00 0.00 H new ATOM 0 HD2 PHE A 34 22.049 -3.566 8.132 1.00 0.00 H new ATOM 0 HE1 PHE A 34 22.481 -2.581 12.932 1.00 0.00 H new ATOM 0 HE2 PHE A 34 22.217 -5.405 9.749 1.00 0.00 H new ATOM 0 HZ PHE A 34 22.429 -4.918 12.154 1.00 0.00 H new ATOM 516 N PHE A 35 23.954 0.665 6.403 1.00 0.00 N ATOM 517 CA PHE A 35 24.691 0.599 5.151 1.00 0.00 C ATOM 518 C PHE A 35 26.133 0.147 5.366 1.00 0.00 C ATOM 519 O PHE A 35 26.462 -1.015 5.138 1.00 0.00 O ATOM 520 CB PHE A 35 24.672 1.975 4.478 1.00 0.00 C ATOM 521 CG PHE A 35 24.031 1.985 3.124 1.00 0.00 C ATOM 522 CD1 PHE A 35 23.052 1.062 2.792 1.00 0.00 C ATOM 523 CD2 PHE A 35 24.421 2.916 2.178 1.00 0.00 C ATOM 524 CE1 PHE A 35 22.476 1.069 1.536 1.00 0.00 C ATOM 525 CE2 PHE A 35 23.854 2.923 0.919 1.00 0.00 C ATOM 526 CZ PHE A 35 22.881 1.999 0.598 1.00 0.00 C ATOM 0 H PHE A 35 23.289 1.437 6.450 1.00 0.00 H new ATOM 0 HA PHE A 35 24.207 -0.138 4.511 1.00 0.00 H new ATOM 0 HB2 PHE A 35 24.143 2.676 5.124 1.00 0.00 H new ATOM 0 HB3 PHE A 35 25.696 2.337 4.386 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.736 0.331 3.521 1.00 0.00 H new ATOM 0 HD2 PHE A 35 25.177 3.646 2.427 1.00 0.00 H new ATOM 0 HE1 PHE A 35 21.710 0.349 1.288 1.00 0.00 H new ATOM 0 HE2 PHE A 35 24.172 3.651 0.187 1.00 0.00 H new ATOM 0 HZ PHE A 35 22.436 2.003 -0.386 1.00 0.00 H new ATOM 536 N LYS A 36 26.975 1.089 5.793 1.00 0.00 N ATOM 537 CA LYS A 36 28.400 0.840 6.040 1.00 0.00 C ATOM 538 C LYS A 36 28.912 -0.409 5.317 1.00 0.00 C ATOM 539 O LYS A 36 29.541 -0.299 4.266 1.00 0.00 O ATOM 540 CB LYS A 36 28.679 0.748 7.542 1.00 0.00 C ATOM 541 CG LYS A 36 29.287 2.013 8.124 1.00 0.00 C ATOM 542 CD LYS A 36 28.511 2.498 9.338 1.00 0.00 C ATOM 543 CE LYS A 36 29.439 3.001 10.431 1.00 0.00 C ATOM 544 NZ LYS A 36 30.200 4.206 10.002 1.00 0.00 N ATOM 0 H LYS A 36 26.689 2.050 5.979 1.00 0.00 H new ATOM 0 HA LYS A 36 28.947 1.689 5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 36 27.747 0.529 8.064 1.00 0.00 H new ATOM 0 HB3 LYS A 36 29.353 -0.088 7.728 1.00 0.00 H new ATOM 0 HG2 LYS A 36 30.323 1.824 8.405 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.301 2.794 7.364 1.00 0.00 H new ATOM 0 HD2 LYS A 36 27.831 3.297 9.041 1.00 0.00 H new ATOM 0 HD3 LYS A 36 27.897 1.685 9.727 1.00 0.00 H new ATOM 0 HE2 LYS A 36 28.856 3.238 11.321 1.00 0.00 H new ATOM 0 HE3 LYS A 36 30.137 2.210 10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 30.621 4.665 10.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 30.954 3.924 9.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 29.557 4.872 9.527 1.00 0.00 H new ATOM 558 N PRO A 37 28.650 -1.616 5.860 1.00 0.00 N ATOM 559 CA PRO A 37 29.087 -2.865 5.248 1.00 0.00 C ATOM 560 C PRO A 37 29.142 -2.779 3.727 1.00 0.00 C ATOM 561 O PRO A 37 28.169 -3.095 3.042 1.00 0.00 O ATOM 562 CB PRO A 37 28.001 -3.842 5.691 1.00 0.00 C ATOM 563 CG PRO A 37 27.525 -3.331 7.015 1.00 0.00 C ATOM 564 CD PRO A 37 27.900 -1.867 7.101 1.00 0.00 C ATOM 0 HA PRO A 37 30.097 -3.148 5.546 1.00 0.00 H new ATOM 0 HB2 PRO A 37 27.186 -3.879 4.968 1.00 0.00 H new ATOM 0 HB3 PRO A 37 28.395 -4.854 5.779 1.00 0.00 H new ATOM 0 HG2 PRO A 37 26.446 -3.456 7.109 1.00 0.00 H new ATOM 0 HG3 PRO A 37 27.983 -3.892 7.829 1.00 0.00 H new ATOM 0 HD2 PRO A 37 27.016 -1.232 7.168 1.00 0.00 H new ATOM 0 HD3 PRO A 37 28.508 -1.662 7.982 1.00 0.00 H new ATOM 572 N LYS A 38 30.282 -2.339 3.200 1.00 0.00 N ATOM 573 CA LYS A 38 30.456 -2.201 1.757 1.00 0.00 C ATOM 574 C LYS A 38 29.659 -1.014 1.228 1.00 0.00 C ATOM 575 O LYS A 38 30.217 -0.108 0.610 1.00 0.00 O ATOM 576 CB LYS A 38 30.024 -3.483 1.045 1.00 0.00 C ATOM 577 CG LYS A 38 31.159 -4.185 0.320 1.00 0.00 C ATOM 578 CD LYS A 38 31.231 -3.771 -1.141 1.00 0.00 C ATOM 579 CE LYS A 38 31.492 -2.279 -1.290 1.00 0.00 C ATOM 580 NZ LYS A 38 31.809 -1.912 -2.698 1.00 0.00 N ATOM 0 H LYS A 38 31.098 -2.072 3.750 1.00 0.00 H new ATOM 0 HA LYS A 38 31.513 -2.024 1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 38 29.592 -4.167 1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 38 29.238 -3.244 0.328 1.00 0.00 H new ATOM 0 HG2 LYS A 38 32.104 -3.953 0.811 1.00 0.00 H new ATOM 0 HG3 LYS A 38 31.022 -5.264 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 38 32.022 -4.331 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 38 30.296 -4.029 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 38 30.616 -1.722 -0.957 1.00 0.00 H new ATOM 0 HE3 LYS A 38 32.320 -1.988 -0.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 31.981 -0.888 -2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 32.659 -2.425 -3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 31.009 -2.166 -3.312 1.00 0.00 H new ATOM 594 N HIS A 39 28.353 -1.039 1.485 1.00 0.00 N ATOM 595 CA HIS A 39 27.435 0.017 1.062 1.00 0.00 C ATOM 596 C HIS A 39 28.164 1.325 0.769 1.00 0.00 C ATOM 597 O HIS A 39 28.448 1.643 -0.385 1.00 0.00 O ATOM 598 CB HIS A 39 26.390 0.244 2.151 1.00 0.00 C ATOM 599 CG HIS A 39 25.329 -0.813 2.188 1.00 0.00 C ATOM 600 ND1 HIS A 39 25.250 -1.769 3.179 1.00 0.00 N ATOM 601 CD2 HIS A 39 24.300 -1.066 1.342 1.00 0.00 C ATOM 602 CE1 HIS A 39 24.220 -2.563 2.941 1.00 0.00 C ATOM 603 NE2 HIS A 39 23.628 -2.157 1.834 1.00 0.00 N ATOM 0 H HIS A 39 27.899 -1.797 1.995 1.00 0.00 H new ATOM 0 HA HIS A 39 26.955 -0.306 0.138 1.00 0.00 H new ATOM 0 HB2 HIS A 39 26.888 0.282 3.120 1.00 0.00 H new ATOM 0 HB3 HIS A 39 25.920 1.215 1.996 1.00 0.00 H new ATOM 0 HD1 HIS A 39 25.887 -1.851 3.972 1.00 0.00 H new ATOM 0 HD2 HIS A 39 24.055 -0.512 0.448 1.00 0.00 H new ATOM 0 HE1 HIS A 39 23.915 -3.402 3.549 1.00 0.00 H new ATOM 612 N LYS A 40 28.461 2.080 1.820 1.00 0.00 N ATOM 613 CA LYS A 40 29.153 3.355 1.673 1.00 0.00 C ATOM 614 C LYS A 40 30.173 3.560 2.788 1.00 0.00 C ATOM 615 O LYS A 40 30.499 2.629 3.524 1.00 0.00 O ATOM 616 CB LYS A 40 28.145 4.505 1.673 1.00 0.00 C ATOM 617 CG LYS A 40 27.753 4.970 3.066 1.00 0.00 C ATOM 618 CD LYS A 40 26.399 5.662 3.062 1.00 0.00 C ATOM 619 CE LYS A 40 26.478 7.047 3.685 1.00 0.00 C ATOM 620 NZ LYS A 40 26.399 8.126 2.661 1.00 0.00 N ATOM 0 H LYS A 40 28.234 1.832 2.783 1.00 0.00 H new ATOM 0 HA LYS A 40 29.685 3.341 0.722 1.00 0.00 H new ATOM 0 HB2 LYS A 40 28.566 5.347 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 40 27.249 4.191 1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 40 27.724 4.115 3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.511 5.653 3.449 1.00 0.00 H new ATOM 0 HD2 LYS A 40 26.034 5.743 2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 40 25.678 5.056 3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 40 25.667 7.168 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 40 27.411 7.142 4.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 26.457 9.053 3.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 27.188 8.027 1.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 25.497 8.052 2.148 1.00 0.00 H new ATOM 634 N LYS A 41 30.669 4.788 2.906 1.00 0.00 N ATOM 635 CA LYS A 41 31.651 5.124 3.930 1.00 0.00 C ATOM 636 C LYS A 41 30.997 5.891 5.075 1.00 0.00 C ATOM 637 O LYS A 41 30.147 6.753 4.851 1.00 0.00 O ATOM 638 CB LYS A 41 32.785 5.956 3.329 1.00 0.00 C ATOM 639 CG LYS A 41 34.160 5.594 3.867 1.00 0.00 C ATOM 640 CD LYS A 41 35.057 6.816 3.959 1.00 0.00 C ATOM 641 CE LYS A 41 35.523 7.268 2.585 1.00 0.00 C ATOM 642 NZ LYS A 41 35.206 8.701 2.333 1.00 0.00 N ATOM 0 H LYS A 41 30.406 5.568 2.304 1.00 0.00 H new ATOM 0 HA LYS A 41 32.062 4.194 4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 41 32.783 5.828 2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 41 32.594 7.011 3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 41 34.059 5.140 4.853 1.00 0.00 H new ATOM 0 HG3 LYS A 41 34.622 4.849 3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 41 34.519 7.628 4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 41 35.922 6.588 4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 41 36.598 7.114 2.498 1.00 0.00 H new ATOM 0 HE3 LYS A 41 35.050 6.652 1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 35.540 8.969 1.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 34.178 8.844 2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 35.678 9.292 3.047 1.00 0.00 H new ATOM 656 N LYS A 42 31.397 5.571 6.301 1.00 0.00 N ATOM 657 CA LYS A 42 30.850 6.229 7.482 1.00 0.00 C ATOM 658 C LYS A 42 29.371 6.548 7.291 1.00 0.00 C ATOM 659 O LYS A 42 28.548 5.615 7.393 1.00 0.00 O ATOM 660 CB LYS A 42 31.625 7.512 7.783 1.00 0.00 C ATOM 661 CG LYS A 42 31.757 7.805 9.268 1.00 0.00 C ATOM 662 CD LYS A 42 33.209 8.008 9.667 1.00 0.00 C ATOM 663 CE LYS A 42 33.437 7.677 11.133 1.00 0.00 C ATOM 664 NZ LYS A 42 34.839 7.250 11.394 1.00 0.00 N ATOM 665 OXT LYS A 42 29.047 7.729 7.044 1.00 0.00 O ATOM 0 H LYS A 42 32.099 4.859 6.503 1.00 0.00 H new ATOM 0 HA LYS A 42 30.950 5.546 8.326 1.00 0.00 H new ATOM 0 HB2 LYS A 42 32.621 7.437 7.345 1.00 0.00 H new ATOM 0 HB3 LYS A 42 31.126 8.351 7.298 1.00 0.00 H new ATOM 0 HG2 LYS A 42 31.182 8.697 9.517 1.00 0.00 H new ATOM 0 HG3 LYS A 42 31.332 6.981 9.842 1.00 0.00 H new ATOM 0 HD2 LYS A 42 33.849 7.379 9.048 1.00 0.00 H new ATOM 0 HD3 LYS A 42 33.498 9.042 9.477 1.00 0.00 H new ATOM 0 HE2 LYS A 42 33.204 8.550 11.743 1.00 0.00 H new ATOM 0 HE3 LYS A 42 32.753 6.884 11.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 34.953 7.033 12.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 35.054 6.402 10.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 35.490 8.016 11.128 1.00 0.00 H new TER 679 LYS A 42