USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 274 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 6 CYS SG : rot 170:sc= -16.3! USER MOD Set 1.2: A 29 CYS SG : rot -150:sc= -20.9! USER MOD Set 2.1: A 17 THR OG1 : rot 112:sc= 0.627 USER MOD Set 2.2: A 27 HIS : no HD1:sc= -19.5! C(o=-19!,f=-17!) USER MOD Single : A 2 THR OG1 : rot -17:sc= -0.0798 USER MOD Single : A 3 THR OG1 : rot -110:sc= -0.953! USER MOD Single : A 9 GLN : amide:sc= -4.69! C(o=-4.7!,f=-4.7!) USER MOD Single : A 10 CYS SG : rot 162:sc= -14.7! USER MOD Single : A 11 LYS NZ :NH3+ -151:sc= -0.159 (180deg=-1.74!) USER MOD Single : A 13 LYS NZ :NH3+ -141:sc= -9.77! (180deg=-13.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -81:sc= -0.0584 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -120:sc= -2.21 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -52:sc= 0.00945 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.626 -5.725 2.130 1.00 0.00 N ATOM 12 CA THR A 2 -2.166 -6.861 1.403 1.00 0.00 C ATOM 13 C THR A 2 -1.128 -7.980 1.316 1.00 0.00 C ATOM 14 O THR A 2 -1.472 -9.135 1.070 1.00 0.00 O ATOM 15 CB THR A 2 -2.641 -6.366 0.035 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.938 -5.835 0.290 1.00 0.00 O ATOM 17 CG2 THR A 2 -2.892 -7.510 -0.948 1.00 0.00 C ATOM 0 HA THR A 2 -3.021 -7.292 1.923 1.00 0.00 H new ATOM 0 HB THR A 2 -1.898 -5.687 -0.383 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.267 -6.174 1.149 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.227 -7.103 -1.902 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.969 -8.071 -1.097 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.659 -8.173 -0.547 1.00 0.00 H new ATOM 25 N THR A 3 0.125 -7.600 1.525 1.00 0.00 N ATOM 26 CA THR A 3 1.217 -8.557 1.473 1.00 0.00 C ATOM 27 C THR A 3 2.000 -8.543 2.787 1.00 0.00 C ATOM 28 O THR A 3 1.508 -9.012 3.812 1.00 0.00 O ATOM 29 CB THR A 3 2.075 -8.230 0.249 1.00 0.00 C ATOM 30 OG1 THR A 3 1.187 -8.397 -0.853 1.00 0.00 O ATOM 31 CG2 THR A 3 3.169 -9.272 0.006 1.00 0.00 C ATOM 0 H THR A 3 0.408 -6.642 1.731 1.00 0.00 H new ATOM 0 HA THR A 3 0.846 -9.576 1.363 1.00 0.00 H new ATOM 0 HB THR A 3 2.530 -7.248 0.377 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.448 -9.190 -1.366 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.749 -8.993 -0.874 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.827 -9.318 0.874 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.712 -10.248 -0.156 1.00 0.00 H new ATOM 39 N GLY A 4 3.207 -8.002 2.713 1.00 0.00 N ATOM 40 CA GLY A 4 4.064 -7.921 3.884 1.00 0.00 C ATOM 41 C GLY A 4 4.618 -6.505 4.062 1.00 0.00 C ATOM 42 O GLY A 4 3.951 -5.642 4.627 1.00 0.00 O ATOM 0 H GLY A 4 3.612 -7.615 1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.501 -8.209 4.772 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.888 -8.628 3.786 1.00 0.00 H new ATOM 46 N PRO A 5 5.863 -6.306 3.554 1.00 0.00 N ATOM 47 CA PRO A 5 6.513 -5.011 3.651 1.00 0.00 C ATOM 48 C PRO A 5 5.912 -4.020 2.652 1.00 0.00 C ATOM 49 O PRO A 5 6.408 -2.904 2.503 1.00 0.00 O ATOM 50 CB PRO A 5 7.986 -5.290 3.396 1.00 0.00 C ATOM 51 CG PRO A 5 8.041 -6.645 2.710 1.00 0.00 C ATOM 52 CD PRO A 5 6.683 -7.308 2.876 1.00 0.00 C ATOM 0 HA PRO A 5 6.372 -4.542 4.625 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.427 -4.516 2.768 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.549 -5.302 4.330 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.282 -6.528 1.653 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.824 -7.263 3.149 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.256 -7.583 1.912 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.758 -8.223 3.464 1.00 0.00 H new ATOM 60 N CYS A 6 4.850 -4.462 1.994 1.00 0.00 N ATOM 61 CA CYS A 6 4.175 -3.628 1.015 1.00 0.00 C ATOM 62 C CYS A 6 5.231 -3.025 0.088 1.00 0.00 C ATOM 63 O CYS A 6 6.131 -3.724 -0.374 1.00 0.00 O ATOM 64 CB CYS A 6 3.319 -2.550 1.684 1.00 0.00 C ATOM 65 SG CYS A 6 4.267 -1.198 2.472 1.00 0.00 S ATOM 0 H CYS A 6 4.441 -5.388 2.120 1.00 0.00 H new ATOM 0 HA CYS A 6 3.485 -4.236 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.652 -2.120 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.690 -3.022 2.439 1.00 0.00 H new ATOM 0 HG CYS A 6 3.456 -0.242 2.816 1.00 0.00 H new ATOM 70 N CYS A 7 5.089 -1.729 -0.157 1.00 0.00 N ATOM 71 CA CYS A 7 6.020 -1.024 -1.019 1.00 0.00 C ATOM 72 C CYS A 7 6.425 -1.961 -2.159 1.00 0.00 C ATOM 73 O CYS A 7 7.613 -2.170 -2.404 1.00 0.00 O ATOM 74 CB CYS A 7 7.235 -0.513 -0.242 1.00 0.00 C ATOM 75 SG CYS A 7 7.499 1.296 -0.334 1.00 0.00 S ATOM 0 H CYS A 7 4.342 -1.150 0.228 1.00 0.00 H new ATOM 0 HA CYS A 7 5.536 -0.139 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.125 -0.797 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.126 -1.016 -0.617 1.00 0.00 H new ATOM 80 N ARG A 8 5.414 -2.502 -2.824 1.00 0.00 N ATOM 81 CA ARG A 8 5.650 -3.413 -3.930 1.00 0.00 C ATOM 82 C ARG A 8 4.611 -4.536 -3.925 1.00 0.00 C ATOM 83 O ARG A 8 4.163 -4.977 -4.982 1.00 0.00 O ATOM 84 CB ARG A 8 7.052 -4.023 -3.855 1.00 0.00 C ATOM 85 CG ARG A 8 7.112 -5.351 -4.611 1.00 0.00 C ATOM 86 CD ARG A 8 6.859 -5.144 -6.106 1.00 0.00 C ATOM 87 NE ARG A 8 8.036 -4.507 -6.735 1.00 0.00 N ATOM 88 CZ ARG A 8 8.026 -3.942 -7.961 1.00 0.00 C ATOM 89 NH1 ARG A 8 6.898 -3.930 -8.701 1.00 0.00 N ATOM 90 NH2 ARG A 8 9.138 -3.402 -8.426 1.00 0.00 N ATOM 0 H ARG A 8 4.431 -2.327 -2.618 1.00 0.00 H new ATOM 0 HA ARG A 8 5.566 -2.840 -4.853 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.778 -3.328 -4.276 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.329 -4.181 -2.813 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.088 -5.813 -4.464 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.370 -6.038 -4.205 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.654 -6.102 -6.585 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.977 -4.520 -6.251 1.00 0.00 H new ATOM 0 HE ARG A 8 8.910 -4.494 -6.210 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.044 -4.350 -8.335 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.900 -3.501 -9.626 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.987 -3.416 -7.861 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.148 -2.971 -9.350 1.00 0.00 H new ATOM 104 N GLN A 9 4.259 -4.966 -2.722 1.00 0.00 N ATOM 105 CA GLN A 9 3.281 -6.030 -2.565 1.00 0.00 C ATOM 106 C GLN A 9 1.970 -5.467 -2.014 1.00 0.00 C ATOM 107 O GLN A 9 1.030 -5.220 -2.769 1.00 0.00 O ATOM 108 CB GLN A 9 3.822 -7.142 -1.665 1.00 0.00 C ATOM 109 CG GLN A 9 5.136 -7.702 -2.213 1.00 0.00 C ATOM 110 CD GLN A 9 5.131 -9.231 -2.193 1.00 0.00 C ATOM 111 OE1 GLN A 9 4.371 -9.885 -2.888 1.00 0.00 O ATOM 112 NE2 GLN A 9 6.019 -9.765 -1.359 1.00 0.00 N ATOM 0 H GLN A 9 4.633 -4.597 -1.848 1.00 0.00 H new ATOM 0 HA GLN A 9 3.084 -6.465 -3.545 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.979 -6.755 -0.658 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.086 -7.942 -1.588 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.289 -7.349 -3.233 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.970 -7.330 -1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.626 -9.161 -0.805 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.093 -10.779 -1.273 1.00 0.00 H new ATOM 121 N CYS A 10 1.947 -5.281 -0.702 1.00 0.00 N ATOM 122 CA CYS A 10 0.766 -4.753 -0.041 1.00 0.00 C ATOM 123 C CYS A 10 0.318 -3.496 -0.792 1.00 0.00 C ATOM 124 O CYS A 10 -0.877 -3.276 -0.984 1.00 0.00 O ATOM 125 CB CYS A 10 1.025 -4.470 1.440 1.00 0.00 C ATOM 126 SG CYS A 10 2.239 -5.587 2.232 1.00 0.00 S ATOM 0 H CYS A 10 2.728 -5.487 -0.079 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.031 -5.496 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.375 -3.443 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.081 -4.541 1.980 1.00 0.00 H new ATOM 0 HG CYS A 10 2.669 -5.049 3.334 1.00 0.00 H new ATOM 131 N LYS A 11 1.300 -2.703 -1.194 1.00 0.00 N ATOM 132 CA LYS A 11 1.022 -1.475 -1.918 1.00 0.00 C ATOM 133 C LYS A 11 0.688 -1.810 -3.373 1.00 0.00 C ATOM 134 O LYS A 11 1.087 -1.091 -4.287 1.00 0.00 O ATOM 135 CB LYS A 11 2.183 -0.490 -1.766 1.00 0.00 C ATOM 136 CG LYS A 11 3.081 -0.503 -3.004 1.00 0.00 C ATOM 137 CD LYS A 11 2.725 0.640 -3.954 1.00 0.00 C ATOM 138 CE LYS A 11 3.013 0.256 -5.407 1.00 0.00 C ATOM 139 NZ LYS A 11 1.801 0.430 -6.239 1.00 0.00 N ATOM 0 H LYS A 11 2.290 -2.887 -1.032 1.00 0.00 H new ATOM 0 HA LYS A 11 0.150 -0.974 -1.497 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.793 0.515 -1.606 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.770 -0.748 -0.884 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.124 -0.417 -2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.977 -1.456 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.671 0.894 -3.844 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.297 1.529 -3.689 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.822 0.873 -5.799 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.349 -0.780 -5.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.823 -0.245 -7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.955 0.257 -5.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.773 1.400 -6.612 1.00 0.00 H new ATOM 153 N LEU A 12 -0.041 -2.903 -3.543 1.00 0.00 N ATOM 154 CA LEU A 12 -0.434 -3.344 -4.871 1.00 0.00 C ATOM 155 C LEU A 12 -1.443 -2.353 -5.453 1.00 0.00 C ATOM 156 O LEU A 12 -1.789 -2.434 -6.630 1.00 0.00 O ATOM 157 CB LEU A 12 -0.940 -4.787 -4.830 1.00 0.00 C ATOM 158 CG LEU A 12 -2.453 -4.970 -4.961 1.00 0.00 C ATOM 159 CD1 LEU A 12 -2.899 -4.818 -6.418 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.899 -6.305 -4.362 1.00 0.00 C ATOM 0 H LEU A 12 -0.370 -3.497 -2.782 1.00 0.00 H new ATOM 0 HA LEU A 12 0.426 -3.354 -5.540 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.456 -5.344 -5.632 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.619 -5.237 -3.891 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.943 -4.182 -4.389 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.979 -4.953 -6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.635 -3.824 -6.778 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.402 -5.570 -7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.979 -6.409 -4.469 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.402 -7.122 -4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.634 -6.336 -3.305 1.00 0.00 H new ATOM 172 N LYS A 13 -1.889 -1.442 -4.601 1.00 0.00 N ATOM 173 CA LYS A 13 -2.852 -0.436 -5.017 1.00 0.00 C ATOM 174 C LYS A 13 -2.210 0.478 -6.062 1.00 0.00 C ATOM 175 O LYS A 13 -1.087 0.234 -6.499 1.00 0.00 O ATOM 176 CB LYS A 13 -3.404 0.312 -3.802 1.00 0.00 C ATOM 177 CG LYS A 13 -3.203 -0.501 -2.520 1.00 0.00 C ATOM 178 CD LYS A 13 -1.983 -0.003 -1.741 1.00 0.00 C ATOM 179 CE LYS A 13 -1.040 0.791 -2.648 1.00 0.00 C ATOM 180 NZ LYS A 13 -1.349 2.236 -2.580 1.00 0.00 N ATOM 0 H LYS A 13 -1.601 -1.379 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.713 -0.907 -5.491 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.906 1.277 -3.707 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.465 0.514 -3.946 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.093 -0.427 -1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.075 -1.554 -2.769 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.308 0.624 -0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.451 -0.851 -1.311 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.007 0.620 -2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.135 0.441 -3.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.258 2.655 -3.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.321 2.367 -2.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.685 2.703 -1.929 1.00 0.00 H new ATOM 194 N PRO A 14 -2.970 1.539 -6.442 1.00 0.00 N ATOM 195 CA PRO A 14 -2.488 2.492 -7.427 1.00 0.00 C ATOM 196 C PRO A 14 -1.434 3.421 -6.822 1.00 0.00 C ATOM 197 O PRO A 14 -1.613 4.637 -6.798 1.00 0.00 O ATOM 198 CB PRO A 14 -3.729 3.231 -7.901 1.00 0.00 C ATOM 199 CG PRO A 14 -4.788 2.992 -6.836 1.00 0.00 C ATOM 200 CD PRO A 14 -4.306 1.860 -5.945 1.00 0.00 C ATOM 0 HA PRO A 14 -1.983 2.011 -8.265 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.528 4.296 -8.020 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.059 2.858 -8.871 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.951 3.896 -6.250 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.742 2.735 -7.297 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.277 2.165 -4.899 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.969 0.997 -6.007 1.00 0.00 H new ATOM 208 N ALA A 15 -0.358 2.812 -6.347 1.00 0.00 N ATOM 209 CA ALA A 15 0.727 3.568 -5.743 1.00 0.00 C ATOM 210 C ALA A 15 0.158 4.493 -4.667 1.00 0.00 C ATOM 211 O ALA A 15 -0.316 5.588 -4.970 1.00 0.00 O ATOM 212 CB ALA A 15 1.483 4.333 -6.831 1.00 0.00 C ATOM 0 H ALA A 15 -0.214 1.802 -6.368 1.00 0.00 H new ATOM 0 HA ALA A 15 1.440 2.900 -5.260 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.297 4.900 -6.379 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.891 3.628 -7.555 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.801 5.017 -7.336 1.00 0.00 H new ATOM 218 N GLY A 16 0.223 4.021 -3.430 1.00 0.00 N ATOM 219 CA GLY A 16 -0.280 4.794 -2.307 1.00 0.00 C ATOM 220 C GLY A 16 0.615 6.002 -2.028 1.00 0.00 C ATOM 221 O GLY A 16 1.290 6.501 -2.928 1.00 0.00 O ATOM 0 H GLY A 16 0.616 3.113 -3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.295 5.130 -2.518 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.331 4.162 -1.420 1.00 0.00 H new ATOM 225 N THR A 17 0.593 6.440 -0.778 1.00 0.00 N ATOM 226 CA THR A 17 1.394 7.582 -0.369 1.00 0.00 C ATOM 227 C THR A 17 2.345 7.187 0.763 1.00 0.00 C ATOM 228 O THR A 17 3.110 6.233 0.632 1.00 0.00 O ATOM 229 CB THR A 17 0.440 8.718 0.006 1.00 0.00 C ATOM 230 OG1 THR A 17 -0.398 8.861 -1.137 1.00 0.00 O ATOM 231 CG2 THR A 17 1.153 10.068 0.114 1.00 0.00 C ATOM 0 H THR A 17 0.033 6.024 -0.034 1.00 0.00 H new ATOM 0 HA THR A 17 2.032 7.930 -1.181 1.00 0.00 H new ATOM 0 HB THR A 17 -0.046 8.485 0.953 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.308 8.574 -0.913 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.432 10.840 0.382 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.926 10.011 0.881 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.610 10.316 -0.844 1.00 0.00 H new ATOM 239 N THR A 18 2.264 7.942 1.849 1.00 0.00 N ATOM 240 CA THR A 18 3.109 7.684 3.003 1.00 0.00 C ATOM 241 C THR A 18 2.252 7.470 4.254 1.00 0.00 C ATOM 242 O THR A 18 1.742 8.428 4.831 1.00 0.00 O ATOM 243 CB THR A 18 4.097 8.844 3.135 1.00 0.00 C ATOM 244 OG1 THR A 18 5.266 8.382 2.464 1.00 0.00 O ATOM 245 CG2 THR A 18 4.559 9.059 4.579 1.00 0.00 C ATOM 0 H THR A 18 1.627 8.732 1.954 1.00 0.00 H new ATOM 0 HA THR A 18 3.681 6.765 2.877 1.00 0.00 H new ATOM 0 HB THR A 18 3.635 9.758 2.761 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.959 9.074 2.500 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.259 9.894 4.617 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.697 9.280 5.208 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.051 8.157 4.942 1.00 0.00 H new ATOM 253 N CYS A 19 2.122 6.207 4.633 1.00 0.00 N ATOM 254 CA CYS A 19 1.336 5.856 5.804 1.00 0.00 C ATOM 255 C CYS A 19 0.222 6.893 5.965 1.00 0.00 C ATOM 256 O CYS A 19 0.343 7.817 6.768 1.00 0.00 O ATOM 257 CB CYS A 19 2.206 5.753 7.059 1.00 0.00 C ATOM 258 SG CYS A 19 3.400 4.366 7.052 1.00 0.00 S ATOM 0 H CYS A 19 2.547 5.415 4.151 1.00 0.00 H new ATOM 0 HA CYS A 19 0.894 4.869 5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.755 6.686 7.181 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.556 5.650 7.928 1.00 0.00 H new ATOM 263 N TRP A 20 -0.835 6.706 5.189 1.00 0.00 N ATOM 264 CA TRP A 20 -1.967 7.614 5.235 1.00 0.00 C ATOM 265 C TRP A 20 -3.246 6.774 5.279 1.00 0.00 C ATOM 266 O TRP A 20 -4.014 6.856 6.236 1.00 0.00 O ATOM 267 CB TRP A 20 -1.935 8.592 4.059 1.00 0.00 C ATOM 268 CG TRP A 20 -1.336 9.958 4.402 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.332 10.596 3.784 1.00 0.00 C ATOM 270 CD2 TRP A 20 -1.747 10.832 5.474 1.00 0.00 C ATOM 271 NE1 TRP A 20 -0.068 11.814 4.379 1.00 0.00 N ATOM 272 CE2 TRP A 20 -0.955 11.961 5.437 1.00 0.00 C ATOM 273 CE3 TRP A 20 -2.755 10.675 6.441 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -1.089 13.020 6.344 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -2.876 11.741 7.339 1.00 0.00 C ATOM 276 CH2 TRP A 20 -2.086 12.884 7.317 1.00 0.00 C ATOM 0 H TRP A 20 -0.931 5.938 4.524 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.926 8.235 6.130 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.360 8.148 3.246 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.951 8.734 3.690 1.00 0.00 H new ATOM 0 HD1 TRP A 20 0.202 10.207 2.930 1.00 0.00 H new ATOM 0 HE1 TRP A 20 0.647 12.483 4.094 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -3.387 9.800 6.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -0.457 13.894 6.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -3.636 11.671 8.103 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -2.241 13.664 8.048 1.00 0.00 H new ATOM 287 N LYS A 21 -3.432 5.984 4.231 1.00 0.00 N ATOM 288 CA LYS A 21 -4.603 5.129 4.138 1.00 0.00 C ATOM 289 C LYS A 21 -5.857 5.999 4.025 1.00 0.00 C ATOM 290 O LYS A 21 -6.002 6.984 4.750 1.00 0.00 O ATOM 291 CB LYS A 21 -4.643 4.144 5.309 1.00 0.00 C ATOM 292 CG LYS A 21 -6.084 3.850 5.730 1.00 0.00 C ATOM 293 CD LYS A 21 -6.584 4.889 6.735 1.00 0.00 C ATOM 294 CE LYS A 21 -6.765 4.266 8.121 1.00 0.00 C ATOM 295 NZ LYS A 21 -5.844 4.894 9.095 1.00 0.00 N ATOM 0 H LYS A 21 -2.792 5.918 3.440 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.556 4.517 3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.147 3.216 5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.090 4.555 6.154 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.730 3.848 4.852 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.142 2.855 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.875 5.715 6.793 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.531 5.305 6.393 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.796 4.393 8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.576 3.194 8.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.979 4.460 10.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.861 4.751 8.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.043 5.913 9.154 1.00 0.00 H new ATOM 309 N THR A 22 -6.731 5.606 3.111 1.00 0.00 N ATOM 310 CA THR A 22 -7.967 6.338 2.894 1.00 0.00 C ATOM 311 C THR A 22 -9.133 5.636 3.593 1.00 0.00 C ATOM 312 O THR A 22 -9.064 5.351 4.787 1.00 0.00 O ATOM 313 CB THR A 22 -8.167 6.491 1.383 1.00 0.00 C ATOM 314 OG1 THR A 22 -8.492 5.176 0.942 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.864 6.819 0.651 1.00 0.00 C ATOM 0 H THR A 22 -6.608 4.790 2.512 1.00 0.00 H new ATOM 0 HA THR A 22 -7.919 7.334 3.333 1.00 0.00 H new ATOM 0 HB THR A 22 -8.899 7.276 1.190 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.670 4.654 0.837 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.061 6.917 -0.417 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.458 7.756 1.033 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.143 6.018 0.815 1.00 0.00 H new ATOM 323 N SER A 23 -10.177 5.377 2.818 1.00 0.00 N ATOM 324 CA SER A 23 -11.356 4.713 3.348 1.00 0.00 C ATOM 325 C SER A 23 -11.409 3.267 2.854 1.00 0.00 C ATOM 326 O SER A 23 -12.259 2.490 3.287 1.00 0.00 O ATOM 327 CB SER A 23 -12.632 5.458 2.949 1.00 0.00 C ATOM 328 OG SER A 23 -12.872 6.589 3.781 1.00 0.00 O ATOM 0 H SER A 23 -10.231 5.615 1.828 1.00 0.00 H new ATOM 0 HA SER A 23 -11.291 4.715 4.436 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.553 5.782 1.911 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.482 4.778 3.007 1.00 0.00 H new ATOM 0 HG SER A 23 -13.694 7.038 3.493 1.00 0.00 H new ATOM 334 N LEU A 24 -10.489 2.948 1.957 1.00 0.00 N ATOM 335 CA LEU A 24 -10.419 1.607 1.399 1.00 0.00 C ATOM 336 C LEU A 24 -8.953 1.194 1.256 1.00 0.00 C ATOM 337 O LEU A 24 -8.446 0.406 2.052 1.00 0.00 O ATOM 338 CB LEU A 24 -11.210 1.529 0.092 1.00 0.00 C ATOM 339 CG LEU A 24 -11.246 2.808 -0.748 1.00 0.00 C ATOM 340 CD1 LEU A 24 -11.014 2.498 -2.229 1.00 0.00 C ATOM 341 CD2 LEU A 24 -12.550 3.576 -0.521 1.00 0.00 C ATOM 0 H LEU A 24 -9.785 3.595 1.602 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.888 0.890 2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.789 0.730 -0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.235 1.244 0.327 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.431 3.454 -0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.045 3.424 -2.804 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.040 2.026 -2.354 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.792 1.824 -2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.550 4.480 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.396 2.949 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.634 3.847 0.531 1.00 0.00 H new ATOM 353 N THR A 25 -8.313 1.745 0.234 1.00 0.00 N ATOM 354 CA THR A 25 -6.915 1.443 -0.022 1.00 0.00 C ATOM 355 C THR A 25 -6.019 2.174 0.979 1.00 0.00 C ATOM 356 O THR A 25 -5.798 3.379 0.856 1.00 0.00 O ATOM 357 CB THR A 25 -6.615 1.800 -1.479 1.00 0.00 C ATOM 358 OG1 THR A 25 -6.662 0.549 -2.160 1.00 0.00 O ATOM 359 CG2 THR A 25 -5.177 2.280 -1.680 1.00 0.00 C ATOM 0 H THR A 25 -8.737 2.398 -0.425 1.00 0.00 H new ATOM 0 HA THR A 25 -6.707 0.382 0.118 1.00 0.00 H new ATOM 0 HB THR A 25 -7.306 2.574 -1.812 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.480 0.688 -3.113 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.017 2.520 -2.731 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.002 3.169 -1.074 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.485 1.493 -1.378 1.00 0.00 H new ATOM 367 N SER A 26 -5.526 1.416 1.947 1.00 0.00 N ATOM 368 CA SER A 26 -4.659 1.976 2.969 1.00 0.00 C ATOM 369 C SER A 26 -3.362 2.481 2.335 1.00 0.00 C ATOM 370 O SER A 26 -2.301 1.892 2.531 1.00 0.00 O ATOM 371 CB SER A 26 -4.352 0.945 4.057 1.00 0.00 C ATOM 372 OG SER A 26 -5.100 1.184 5.246 1.00 0.00 O ATOM 0 H SER A 26 -5.711 0.418 2.045 1.00 0.00 H new ATOM 0 HA SER A 26 -5.178 2.813 3.436 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.575 -0.054 3.683 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.287 0.968 4.288 1.00 0.00 H new ATOM 0 HG SER A 26 -4.485 1.337 5.994 1.00 0.00 H new ATOM 378 N HIS A 27 -3.489 3.568 1.588 1.00 0.00 N ATOM 379 CA HIS A 27 -2.341 4.158 0.923 1.00 0.00 C ATOM 380 C HIS A 27 -1.310 4.590 1.967 1.00 0.00 C ATOM 381 O HIS A 27 -1.082 5.782 2.165 1.00 0.00 O ATOM 382 CB HIS A 27 -2.773 5.307 0.008 1.00 0.00 C ATOM 383 CG HIS A 27 -3.202 6.552 0.745 1.00 0.00 C ATOM 384 ND1 HIS A 27 -2.554 7.767 0.604 1.00 0.00 N ATOM 385 CD2 HIS A 27 -4.220 6.759 1.629 1.00 0.00 C ATOM 386 CE1 HIS A 27 -3.163 8.657 1.375 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.195 8.030 2.009 1.00 0.00 N ATOM 0 H HIS A 27 -4.371 4.056 1.429 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.869 3.416 0.280 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.947 5.558 -0.657 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.596 4.967 -0.620 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.927 6.014 1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.890 9.696 1.482 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.841 8.466 2.667 1.00 0.00 H new ATOM 396 N TYR A 28 -0.714 3.597 2.610 1.00 0.00 N ATOM 397 CA TYR A 28 0.288 3.859 3.630 1.00 0.00 C ATOM 398 C TYR A 28 1.693 3.543 3.111 1.00 0.00 C ATOM 399 O TYR A 28 2.625 3.376 3.897 1.00 0.00 O ATOM 400 CB TYR A 28 -0.038 2.917 4.792 1.00 0.00 C ATOM 401 CG TYR A 28 -0.475 3.635 6.069 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.656 4.348 6.092 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.315 3.571 7.201 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.067 5.024 7.296 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.097 4.246 8.404 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.267 4.940 8.392 1.00 0.00 C ATOM 407 OH TYR A 28 -1.654 5.578 9.529 1.00 0.00 O ATOM 0 H TYR A 28 -0.906 2.609 2.445 1.00 0.00 H new ATOM 0 HA TYR A 28 0.272 4.908 3.925 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.829 2.234 4.482 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.840 2.309 5.011 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.273 4.399 5.207 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.241 3.015 7.183 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.990 5.585 7.327 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.510 4.202 9.297 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.986 5.430 10.231 1.00 0.00 H new ATOM 417 N CYS A 29 1.801 3.471 1.793 1.00 0.00 N ATOM 418 CA CYS A 29 3.076 3.178 1.161 1.00 0.00 C ATOM 419 C CYS A 29 3.081 3.819 -0.228 1.00 0.00 C ATOM 420 O CYS A 29 2.122 4.487 -0.612 1.00 0.00 O ATOM 421 CB CYS A 29 3.344 1.673 1.097 1.00 0.00 C ATOM 422 SG CYS A 29 2.993 0.766 2.646 1.00 0.00 S ATOM 0 H CYS A 29 1.026 3.611 1.145 1.00 0.00 H new ATOM 0 HA CYS A 29 3.886 3.598 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.741 1.244 0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.389 1.515 0.829 1.00 0.00 H new ATOM 0 HG CYS A 29 3.780 -0.265 2.733 1.00 0.00 H new ATOM 427 N THR A 30 4.173 3.592 -0.945 1.00 0.00 N ATOM 428 CA THR A 30 4.316 4.138 -2.283 1.00 0.00 C ATOM 429 C THR A 30 4.897 3.086 -3.230 1.00 0.00 C ATOM 430 O THR A 30 4.541 3.039 -4.405 1.00 0.00 O ATOM 431 CB THR A 30 5.167 5.407 -2.189 1.00 0.00 C ATOM 432 OG1 THR A 30 5.336 5.813 -3.543 1.00 0.00 O ATOM 433 CG2 THR A 30 6.590 5.121 -1.703 1.00 0.00 C ATOM 0 H THR A 30 4.966 3.037 -0.624 1.00 0.00 H new ATOM 0 HA THR A 30 3.348 4.409 -2.704 1.00 0.00 H new ATOM 0 HB THR A 30 4.689 6.117 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.875 6.631 -3.574 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.152 6.054 -1.654 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.552 4.668 -0.712 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.081 4.438 -2.396 1.00 0.00 H new ATOM 441 N GLY A 31 5.784 2.268 -2.681 1.00 0.00 N ATOM 442 CA GLY A 31 6.417 1.220 -3.461 1.00 0.00 C ATOM 443 C GLY A 31 7.921 1.165 -3.186 1.00 0.00 C ATOM 444 O GLY A 31 8.647 2.111 -3.489 1.00 0.00 O ATOM 0 H GLY A 31 6.078 2.311 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.964 0.258 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.244 1.397 -4.523 1.00 0.00 H new ATOM 448 N LYS A 32 8.347 0.047 -2.615 1.00 0.00 N ATOM 449 CA LYS A 32 9.752 -0.142 -2.295 1.00 0.00 C ATOM 450 C LYS A 32 10.192 0.927 -1.295 1.00 0.00 C ATOM 451 O LYS A 32 10.217 2.114 -1.620 1.00 0.00 O ATOM 452 CB LYS A 32 10.593 -0.173 -3.573 1.00 0.00 C ATOM 453 CG LYS A 32 12.009 0.342 -3.311 1.00 0.00 C ATOM 454 CD LYS A 32 12.084 1.858 -3.501 1.00 0.00 C ATOM 455 CE LYS A 32 13.264 2.240 -4.397 1.00 0.00 C ATOM 456 NZ LYS A 32 14.374 2.786 -3.587 1.00 0.00 N ATOM 0 H LYS A 32 7.744 -0.737 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 32 9.906 -1.109 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.638 -1.192 -3.958 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.117 0.437 -4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.312 0.083 -2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.709 -0.148 -3.987 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.155 2.219 -3.943 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.186 2.345 -2.531 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.606 1.365 -4.951 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.945 2.978 -5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.167 3.040 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.049 3.633 -3.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.689 2.070 -2.902 1.00 0.00 H new ATOM 470 N SER A 33 10.527 0.471 -0.098 1.00 0.00 N ATOM 471 CA SER A 33 10.966 1.374 0.953 1.00 0.00 C ATOM 472 C SER A 33 9.798 1.696 1.888 1.00 0.00 C ATOM 473 O SER A 33 9.751 2.773 2.479 1.00 0.00 O ATOM 474 CB SER A 33 11.544 2.663 0.363 1.00 0.00 C ATOM 475 OG SER A 33 12.427 3.316 1.274 1.00 0.00 O ATOM 0 H SER A 33 10.503 -0.513 0.168 1.00 0.00 H new ATOM 0 HA SER A 33 11.753 0.880 1.523 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.079 2.433 -0.559 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.730 3.338 0.099 1.00 0.00 H new ATOM 0 HG SER A 33 11.979 3.431 2.138 1.00 0.00 H new ATOM 481 N CYS A 34 8.885 0.741 1.992 1.00 0.00 N ATOM 482 CA CYS A 34 7.721 0.909 2.845 1.00 0.00 C ATOM 483 C CYS A 34 7.457 -0.416 3.563 1.00 0.00 C ATOM 484 O CYS A 34 8.057 -1.436 3.232 1.00 0.00 O ATOM 485 CB CYS A 34 6.501 1.380 2.050 1.00 0.00 C ATOM 486 SG CYS A 34 6.868 2.589 0.725 1.00 0.00 S ATOM 0 H CYS A 34 8.928 -0.151 1.500 1.00 0.00 H new ATOM 0 HA CYS A 34 7.916 1.688 3.582 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.017 0.511 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.785 1.825 2.741 1.00 0.00 H new ATOM 491 N ASP A 35 6.558 -0.356 4.535 1.00 0.00 N ATOM 492 CA ASP A 35 6.206 -1.538 5.303 1.00 0.00 C ATOM 493 C ASP A 35 4.930 -1.263 6.099 1.00 0.00 C ATOM 494 O ASP A 35 4.742 -1.809 7.185 1.00 0.00 O ATOM 495 CB ASP A 35 7.315 -1.899 6.295 1.00 0.00 C ATOM 496 CG ASP A 35 7.021 -3.113 7.178 1.00 0.00 C ATOM 497 OD1 ASP A 35 6.388 -4.086 6.738 1.00 0.00 O ATOM 498 OD2 ASP A 35 7.477 -3.034 8.383 1.00 0.00 O ATOM 0 H ASP A 35 6.063 0.493 4.808 1.00 0.00 H new ATOM 0 HA ASP A 35 6.062 -2.363 4.606 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.233 -2.087 5.738 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.502 -1.038 6.937 1.00 0.00 H new ATOM 504 N CYS A 36 4.086 -0.416 5.528 1.00 0.00 N ATOM 505 CA CYS A 36 2.831 -0.063 6.172 1.00 0.00 C ATOM 506 C CYS A 36 1.711 -0.879 5.525 1.00 0.00 C ATOM 507 O CYS A 36 1.901 -1.464 4.459 1.00 0.00 O ATOM 508 CB CYS A 36 2.559 1.442 6.093 1.00 0.00 C ATOM 509 SG CYS A 36 3.662 2.475 7.127 1.00 0.00 S ATOM 0 H CYS A 36 4.246 0.036 4.628 1.00 0.00 H new ATOM 0 HA CYS A 36 2.885 -0.302 7.234 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.654 1.760 5.055 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.527 1.627 6.390 1.00 0.00 H new ATOM 514 N PRO A 37 0.539 -0.894 6.213 1.00 0.00 N ATOM 515 CA PRO A 37 -0.611 -1.630 5.715 1.00 0.00 C ATOM 516 C PRO A 37 -1.268 -0.894 4.545 1.00 0.00 C ATOM 517 O PRO A 37 -1.228 0.334 4.477 1.00 0.00 O ATOM 518 CB PRO A 37 -1.532 -1.777 6.916 1.00 0.00 C ATOM 519 CG PRO A 37 -1.084 -0.725 7.917 1.00 0.00 C ATOM 520 CD PRO A 37 0.278 -0.214 7.478 1.00 0.00 C ATOM 0 HA PRO A 37 -0.344 -2.607 5.311 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.573 -1.626 6.630 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.460 -2.777 7.343 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.803 0.093 7.959 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.027 -1.151 8.919 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.273 0.869 7.352 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.045 -0.445 8.217 1.00 0.00 H new ATOM 528 N LEU A 38 -1.857 -1.676 3.653 1.00 0.00 N ATOM 529 CA LEU A 38 -2.521 -1.116 2.489 1.00 0.00 C ATOM 530 C LEU A 38 -3.781 -1.929 2.183 1.00 0.00 C ATOM 531 O LEU A 38 -4.120 -2.141 1.021 1.00 0.00 O ATOM 532 CB LEU A 38 -1.550 -1.022 1.311 1.00 0.00 C ATOM 533 CG LEU A 38 -0.305 -0.160 1.534 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.971 -0.973 1.309 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.345 1.098 0.666 1.00 0.00 C ATOM 0 H LEU A 38 -1.888 -2.694 3.713 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.842 -0.094 2.691 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.228 -2.030 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.091 -0.628 0.451 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.299 0.168 2.573 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.841 -0.337 1.474 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.996 -1.811 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.986 -1.351 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.551 1.692 0.845 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.388 0.813 -0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.227 1.687 0.919 1.00 0.00 H new ATOM 547 N TYR A 39 -4.440 -2.361 3.248 1.00 0.00 N ATOM 548 CA TYR A 39 -5.654 -3.147 3.110 1.00 0.00 C ATOM 549 C TYR A 39 -6.486 -3.104 4.394 1.00 0.00 C ATOM 550 O TYR A 39 -5.941 -2.939 5.484 1.00 0.00 O ATOM 551 CB TYR A 39 -5.200 -4.586 2.858 1.00 0.00 C ATOM 552 CG TYR A 39 -6.121 -5.376 1.927 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.643 -4.776 0.800 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.431 -6.690 2.215 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.510 -5.519 -0.076 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.298 -7.433 1.339 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.795 -6.811 0.236 1.00 0.00 C ATOM 558 OH TYR A 39 -8.614 -7.515 -0.591 1.00 0.00 O ATOM 0 H TYR A 39 -4.156 -2.181 4.211 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.273 -2.757 2.302 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.197 -4.570 2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.132 -5.107 3.813 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.401 -3.748 0.575 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.023 -7.160 3.097 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.925 -5.060 -0.961 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.549 -8.462 1.553 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.728 -8.424 -0.243 1.00 0.00 H new