USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 288 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 21 LYS NZ :NH3+ -176:sc= -4.05 (180deg=-4.35) USER MOD Set 1.2: A 26 SER OG : rot 104:sc= -1.8! USER MOD Set 2.1: A 1 CYS N :NH3+ 142:sc= -3.14! (180deg=-5.35!) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -169:sc= -3.42! USER MOD Single : A 9 GLN : amide:sc= -4.39! C(o=-4.4!,f=-8.9!) USER MOD Single : A 11 LYS NZ :NH3+ -127:sc= -2.89! (180deg=-8.3!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -162:sc= 0.362 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 27 HIS : no HD1:sc= -9.44! C(o=-9.4!,f=-10!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -2.41! USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.739 -4.299 1.939 1.00 0.00 N ATOM 2 CA CYS A 1 -2.975 -5.062 1.972 1.00 0.00 C ATOM 3 C CYS A 1 -3.019 -5.847 3.284 1.00 0.00 C ATOM 4 O CYS A 1 -4.033 -5.841 3.982 1.00 0.00 O ATOM 5 CB CYS A 1 -3.107 -5.978 0.753 1.00 0.00 C ATOM 6 SG CYS A 1 -2.812 -7.752 1.091 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.358 -4.296 0.971 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.926 -3.321 2.240 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.046 -4.732 2.582 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.827 -4.383 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -4.108 -5.863 0.337 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.404 -5.646 -0.011 1.00 0.00 H new ATOM 11 N THR A 2 -1.909 -6.506 3.580 1.00 0.00 N ATOM 12 CA THR A 2 -1.809 -7.295 4.797 1.00 0.00 C ATOM 13 C THR A 2 -0.486 -8.064 4.824 1.00 0.00 C ATOM 14 O THR A 2 -0.083 -8.572 5.870 1.00 0.00 O ATOM 15 CB THR A 2 -3.040 -8.201 4.876 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.502 -8.040 6.214 1.00 0.00 O ATOM 17 CG2 THR A 2 -2.683 -9.684 4.780 1.00 0.00 C ATOM 0 H THR A 2 -1.071 -6.510 2.999 1.00 0.00 H new ATOM 0 HA THR A 2 -1.799 -6.659 5.682 1.00 0.00 H new ATOM 0 HB THR A 2 -3.733 -7.943 4.075 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.300 -8.591 6.353 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.592 -10.282 4.841 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.185 -9.878 3.830 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.017 -9.952 5.600 1.00 0.00 H new ATOM 25 N THR A 3 0.151 -8.127 3.665 1.00 0.00 N ATOM 26 CA THR A 3 1.419 -8.825 3.544 1.00 0.00 C ATOM 27 C THR A 3 2.438 -8.255 4.533 1.00 0.00 C ATOM 28 O THR A 3 2.189 -8.223 5.737 1.00 0.00 O ATOM 29 CB THR A 3 1.872 -8.735 2.086 1.00 0.00 C ATOM 30 OG1 THR A 3 0.736 -9.170 1.342 1.00 0.00 O ATOM 31 CG2 THR A 3 2.954 -9.760 1.744 1.00 0.00 C ATOM 0 H THR A 3 -0.188 -7.706 2.800 1.00 0.00 H new ATOM 0 HA THR A 3 1.316 -9.879 3.802 1.00 0.00 H new ATOM 0 HB THR A 3 2.246 -7.731 1.884 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.992 -9.310 0.406 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.239 -9.653 0.697 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.826 -9.594 2.377 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.569 -10.766 1.914 1.00 0.00 H new ATOM 39 N GLY A 4 3.564 -7.820 3.987 1.00 0.00 N ATOM 40 CA GLY A 4 4.622 -7.252 4.807 1.00 0.00 C ATOM 41 C GLY A 4 4.756 -5.749 4.564 1.00 0.00 C ATOM 42 O GLY A 4 3.905 -4.969 4.990 1.00 0.00 O ATOM 0 H GLY A 4 3.767 -7.849 2.988 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.409 -7.436 5.860 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.567 -7.746 4.581 1.00 0.00 H new ATOM 46 N PRO A 5 5.860 -5.376 3.862 1.00 0.00 N ATOM 47 CA PRO A 5 6.118 -3.979 3.558 1.00 0.00 C ATOM 48 C PRO A 5 5.198 -3.483 2.439 1.00 0.00 C ATOM 49 O PRO A 5 5.331 -2.351 1.978 1.00 0.00 O ATOM 50 CB PRO A 5 7.589 -3.921 3.185 1.00 0.00 C ATOM 51 CG PRO A 5 7.989 -5.347 2.844 1.00 0.00 C ATOM 52 CD PRO A 5 6.890 -6.271 3.342 1.00 0.00 C ATOM 0 HA PRO A 5 5.909 -3.320 4.401 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.751 -3.256 2.336 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.186 -3.535 4.011 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.123 -5.459 1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.941 -5.599 3.312 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.502 -6.895 2.537 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.259 -6.943 4.117 1.00 0.00 H new ATOM 60 N CYS A 6 4.285 -4.355 2.038 1.00 0.00 N ATOM 61 CA CYS A 6 3.343 -4.021 0.984 1.00 0.00 C ATOM 62 C CYS A 6 4.138 -3.643 -0.267 1.00 0.00 C ATOM 63 O CYS A 6 3.859 -4.139 -1.359 1.00 0.00 O ATOM 64 CB CYS A 6 2.388 -2.905 1.411 1.00 0.00 C ATOM 65 SG CYS A 6 3.110 -1.224 1.386 1.00 0.00 S ATOM 0 H CYS A 6 4.178 -5.293 2.424 1.00 0.00 H new ATOM 0 HA CYS A 6 2.714 -4.885 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.517 -2.921 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.032 -3.117 2.419 1.00 0.00 H new ATOM 70 N CYS A 7 5.113 -2.767 -0.069 1.00 0.00 N ATOM 71 CA CYS A 7 5.950 -2.317 -1.168 1.00 0.00 C ATOM 72 C CYS A 7 6.371 -3.541 -1.984 1.00 0.00 C ATOM 73 O CYS A 7 7.293 -4.259 -1.599 1.00 0.00 O ATOM 74 CB CYS A 7 7.156 -1.520 -0.670 1.00 0.00 C ATOM 75 SG CYS A 7 6.916 0.294 -0.633 1.00 0.00 S ATOM 0 H CYS A 7 5.342 -2.357 0.837 1.00 0.00 H new ATOM 0 HA CYS A 7 5.385 -1.635 -1.804 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.408 -1.859 0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.011 -1.746 -1.307 1.00 0.00 H new ATOM 80 N ARG A 8 5.676 -3.740 -3.093 1.00 0.00 N ATOM 81 CA ARG A 8 5.967 -4.866 -3.967 1.00 0.00 C ATOM 82 C ARG A 8 5.169 -6.096 -3.530 1.00 0.00 C ATOM 83 O ARG A 8 4.927 -7.000 -4.330 1.00 0.00 O ATOM 84 CB ARG A 8 7.459 -5.202 -3.953 1.00 0.00 C ATOM 85 CG ARG A 8 8.307 -3.930 -3.903 1.00 0.00 C ATOM 86 CD ARG A 8 9.104 -3.753 -5.197 1.00 0.00 C ATOM 87 NE ARG A 8 10.355 -4.541 -5.135 1.00 0.00 N ATOM 88 CZ ARG A 8 11.400 -4.371 -5.973 1.00 0.00 C ATOM 89 NH1 ARG A 8 11.352 -3.440 -6.948 1.00 0.00 N ATOM 90 NH2 ARG A 8 12.469 -5.132 -5.825 1.00 0.00 N ATOM 0 H ARG A 8 4.912 -3.142 -3.408 1.00 0.00 H new ATOM 0 HA ARG A 8 5.680 -4.584 -4.980 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.686 -5.829 -3.091 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.714 -5.779 -4.842 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.663 -3.065 -3.747 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.990 -3.976 -3.054 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.505 -4.074 -6.049 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.336 -2.699 -5.349 1.00 0.00 H new ATOM 0 HE ARG A 8 10.433 -5.258 -4.414 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.522 -2.858 -7.057 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.146 -3.318 -7.577 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.496 -5.835 -5.086 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.267 -5.017 -6.449 1.00 0.00 H new ATOM 104 N GLN A 9 4.781 -6.092 -2.263 1.00 0.00 N ATOM 105 CA GLN A 9 4.017 -7.197 -1.710 1.00 0.00 C ATOM 106 C GLN A 9 2.517 -6.928 -1.853 1.00 0.00 C ATOM 107 O GLN A 9 1.915 -7.269 -2.870 1.00 0.00 O ATOM 108 CB GLN A 9 4.392 -7.448 -0.248 1.00 0.00 C ATOM 109 CG GLN A 9 5.583 -8.403 -0.145 1.00 0.00 C ATOM 110 CD GLN A 9 5.176 -9.829 -0.520 1.00 0.00 C ATOM 111 OE1 GLN A 9 4.329 -10.059 -1.368 1.00 0.00 O ATOM 112 NE2 GLN A 9 5.823 -10.773 0.158 1.00 0.00 N ATOM 0 H GLN A 9 4.982 -5.340 -1.603 1.00 0.00 H new ATOM 0 HA GLN A 9 4.261 -8.099 -2.272 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.636 -6.502 0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.538 -7.867 0.284 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.383 -8.064 -0.803 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.978 -8.389 0.871 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.521 -10.513 0.855 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.621 -11.757 -0.019 1.00 0.00 H new ATOM 121 N CYS A 10 1.957 -6.317 -0.820 1.00 0.00 N ATOM 122 CA CYS A 10 0.540 -5.998 -0.816 1.00 0.00 C ATOM 123 C CYS A 10 0.390 -4.476 -0.848 1.00 0.00 C ATOM 124 O CYS A 10 -0.121 -3.879 0.097 1.00 0.00 O ATOM 125 CB CYS A 10 -0.176 -6.618 0.387 1.00 0.00 C ATOM 126 SG CYS A 10 -1.305 -8.000 -0.020 1.00 0.00 S ATOM 0 H CYS A 10 2.460 -6.034 0.021 1.00 0.00 H new ATOM 0 HA CYS A 10 0.065 -6.427 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.573 -6.976 1.093 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.746 -5.839 0.894 1.00 0.00 H new ATOM 131 N LYS A 11 0.844 -3.892 -1.947 1.00 0.00 N ATOM 132 CA LYS A 11 0.766 -2.451 -2.116 1.00 0.00 C ATOM 133 C LYS A 11 0.620 -2.123 -3.604 1.00 0.00 C ATOM 134 O LYS A 11 1.040 -1.057 -4.052 1.00 0.00 O ATOM 135 CB LYS A 11 1.964 -1.770 -1.452 1.00 0.00 C ATOM 136 CG LYS A 11 2.978 -1.300 -2.497 1.00 0.00 C ATOM 137 CD LYS A 11 2.902 0.215 -2.695 1.00 0.00 C ATOM 138 CE LYS A 11 1.512 0.745 -2.337 1.00 0.00 C ATOM 139 NZ LYS A 11 1.114 1.826 -3.267 1.00 0.00 N ATOM 0 H LYS A 11 1.267 -4.391 -2.730 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.117 -2.055 -1.614 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.622 -0.919 -0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.444 -2.463 -0.761 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.984 -1.579 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.788 -1.804 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.653 0.705 -2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.134 0.462 -3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.785 -0.066 -2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.512 1.119 -1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.833 2.666 -2.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.916 2.066 -3.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.313 1.506 -3.849 1.00 0.00 H new ATOM 153 N LEU A 12 0.021 -3.058 -4.327 1.00 0.00 N ATOM 154 CA LEU A 12 -0.186 -2.882 -5.753 1.00 0.00 C ATOM 155 C LEU A 12 -0.953 -1.580 -5.996 1.00 0.00 C ATOM 156 O LEU A 12 -1.058 -1.120 -7.131 1.00 0.00 O ATOM 157 CB LEU A 12 -0.863 -4.117 -6.354 1.00 0.00 C ATOM 158 CG LEU A 12 -2.233 -4.476 -5.775 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.360 -3.953 -6.667 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.346 -5.983 -5.534 1.00 0.00 C ATOM 0 H LEU A 12 -0.327 -3.940 -3.951 1.00 0.00 H new ATOM 0 HA LEU A 12 0.770 -2.790 -6.268 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.973 -3.961 -7.427 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.199 -4.972 -6.223 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.335 -3.985 -4.807 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.323 -4.222 -6.232 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.288 -2.868 -6.746 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.274 -4.396 -7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.329 -6.213 -5.122 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.215 -6.513 -6.477 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.575 -6.298 -4.831 1.00 0.00 H new ATOM 172 N LYS A 13 -1.471 -1.025 -4.910 1.00 0.00 N ATOM 173 CA LYS A 13 -2.226 0.214 -4.990 1.00 0.00 C ATOM 174 C LYS A 13 -1.561 1.146 -6.005 1.00 0.00 C ATOM 175 O LYS A 13 -0.388 0.974 -6.337 1.00 0.00 O ATOM 176 CB LYS A 13 -2.388 0.833 -3.601 1.00 0.00 C ATOM 177 CG LYS A 13 -3.159 -0.105 -2.670 1.00 0.00 C ATOM 178 CD LYS A 13 -2.212 -1.081 -1.968 1.00 0.00 C ATOM 179 CE LYS A 13 -2.504 -2.524 -2.385 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.155 -3.261 -1.279 1.00 0.00 N ATOM 0 H LYS A 13 -1.383 -1.411 -3.970 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.238 0.022 -5.348 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.407 1.046 -3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.914 1.784 -3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.701 0.479 -1.927 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.902 -0.661 -3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.180 -0.830 -2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.318 -0.982 -0.888 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.149 -2.532 -3.264 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.576 -3.023 -2.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.346 -4.238 -1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.527 -3.269 -0.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.050 -2.794 -1.030 1.00 0.00 H new ATOM 194 N PRO A 14 -2.357 2.139 -6.482 1.00 0.00 N ATOM 195 CA PRO A 14 -1.859 3.100 -7.451 1.00 0.00 C ATOM 196 C PRO A 14 -0.930 4.118 -6.786 1.00 0.00 C ATOM 197 O PRO A 14 -0.934 5.294 -7.146 1.00 0.00 O ATOM 198 CB PRO A 14 -3.102 3.734 -8.053 1.00 0.00 C ATOM 199 CG PRO A 14 -4.231 3.446 -7.076 1.00 0.00 C ATOM 200 CD PRO A 14 -3.750 2.373 -6.112 1.00 0.00 C ATOM 0 HA PRO A 14 -1.250 2.637 -8.227 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.967 4.807 -8.188 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.318 3.314 -9.035 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.507 4.350 -6.534 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.121 3.110 -7.609 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.834 2.704 -5.077 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.343 1.463 -6.205 1.00 0.00 H new ATOM 208 N ALA A 15 -0.156 3.628 -5.829 1.00 0.00 N ATOM 209 CA ALA A 15 0.776 4.481 -5.111 1.00 0.00 C ATOM 210 C ALA A 15 0.001 5.591 -4.398 1.00 0.00 C ATOM 211 O ALA A 15 -0.868 6.226 -4.993 1.00 0.00 O ATOM 212 CB ALA A 15 1.819 5.031 -6.084 1.00 0.00 C ATOM 0 H ALA A 15 -0.155 2.652 -5.534 1.00 0.00 H new ATOM 0 HA ALA A 15 1.309 3.911 -4.350 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.518 5.671 -5.545 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.362 4.204 -6.541 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.321 5.611 -6.861 1.00 0.00 H new ATOM 218 N GLY A 16 0.343 5.790 -3.133 1.00 0.00 N ATOM 219 CA GLY A 16 -0.311 6.811 -2.334 1.00 0.00 C ATOM 220 C GLY A 16 0.675 7.462 -1.362 1.00 0.00 C ATOM 221 O GLY A 16 1.723 7.957 -1.775 1.00 0.00 O ATOM 0 H GLY A 16 1.064 5.261 -2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.738 7.571 -2.988 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.137 6.369 -1.778 1.00 0.00 H new ATOM 225 N THR A 17 0.306 7.440 -0.090 1.00 0.00 N ATOM 226 CA THR A 17 1.145 8.020 0.943 1.00 0.00 C ATOM 227 C THR A 17 1.496 6.970 1.998 1.00 0.00 C ATOM 228 O THR A 17 0.880 5.906 2.050 1.00 0.00 O ATOM 229 CB THR A 17 0.414 9.237 1.518 1.00 0.00 C ATOM 230 OG1 THR A 17 0.467 10.200 0.468 1.00 0.00 O ATOM 231 CG2 THR A 17 1.184 9.894 2.666 1.00 0.00 C ATOM 0 H THR A 17 -0.564 7.029 0.248 1.00 0.00 H new ATOM 0 HA THR A 17 2.098 8.357 0.535 1.00 0.00 H new ATOM 0 HB THR A 17 -0.573 8.936 1.869 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.015 11.021 0.754 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.622 10.751 3.037 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.321 9.173 3.472 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.158 10.226 2.307 1.00 0.00 H new ATOM 239 N THR A 18 2.487 7.304 2.814 1.00 0.00 N ATOM 240 CA THR A 18 2.928 6.402 3.863 1.00 0.00 C ATOM 241 C THR A 18 2.027 6.534 5.093 1.00 0.00 C ATOM 242 O THR A 18 1.655 7.643 5.478 1.00 0.00 O ATOM 243 CB THR A 18 4.401 6.698 4.153 1.00 0.00 C ATOM 244 OG1 THR A 18 5.109 5.860 3.245 1.00 0.00 O ATOM 245 CG2 THR A 18 4.836 6.205 5.534 1.00 0.00 C ATOM 0 H THR A 18 2.996 8.187 2.769 1.00 0.00 H new ATOM 0 HA THR A 18 2.847 5.361 3.550 1.00 0.00 H new ATOM 0 HB THR A 18 4.577 7.771 4.079 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.073 5.990 3.364 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.889 6.440 5.689 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.238 6.697 6.301 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.692 5.126 5.597 1.00 0.00 H new ATOM 253 N CYS A 19 1.703 5.391 5.676 1.00 0.00 N ATOM 254 CA CYS A 19 0.853 5.365 6.854 1.00 0.00 C ATOM 255 C CYS A 19 -0.205 6.460 6.708 1.00 0.00 C ATOM 256 O CYS A 19 -0.343 7.316 7.581 1.00 0.00 O ATOM 257 CB CYS A 19 1.665 5.525 8.141 1.00 0.00 C ATOM 258 SG CYS A 19 3.254 4.615 8.164 1.00 0.00 S ATOM 0 H CYS A 19 2.014 4.474 5.355 1.00 0.00 H new ATOM 0 HA CYS A 19 0.362 4.395 6.929 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.867 6.585 8.297 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.058 5.189 8.981 1.00 0.00 H new ATOM 263 N TRP A 20 -0.925 6.397 5.596 1.00 0.00 N ATOM 264 CA TRP A 20 -1.966 7.374 5.325 1.00 0.00 C ATOM 265 C TRP A 20 -3.313 6.648 5.353 1.00 0.00 C ATOM 266 O TRP A 20 -4.149 6.920 6.214 1.00 0.00 O ATOM 267 CB TRP A 20 -1.706 8.099 4.001 1.00 0.00 C ATOM 268 CG TRP A 20 -2.304 9.505 3.935 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.303 9.941 3.154 1.00 0.00 C ATOM 270 CD2 TRP A 20 -1.898 10.650 4.714 1.00 0.00 C ATOM 271 NE1 TRP A 20 -3.569 11.277 3.373 1.00 0.00 N ATOM 272 CE2 TRP A 20 -2.687 11.722 4.352 1.00 0.00 C ATOM 273 CE3 TRP A 20 -0.897 10.775 5.691 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -2.558 12.997 4.917 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -0.779 12.056 6.249 1.00 0.00 C ATOM 276 CH2 TRP A 20 -1.565 13.144 5.894 1.00 0.00 C ATOM 0 H TRP A 20 -0.808 5.686 4.874 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.973 8.153 6.088 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.630 8.165 3.840 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.115 7.503 3.185 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.833 9.324 2.443 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.282 11.836 2.903 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.268 9.950 5.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.189 13.821 4.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -0.025 12.207 7.007 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.411 14.101 6.370 1.00 0.00 H new ATOM 287 N LYS A 21 -3.482 5.742 4.403 1.00 0.00 N ATOM 288 CA LYS A 21 -4.713 4.975 4.309 1.00 0.00 C ATOM 289 C LYS A 21 -5.839 5.886 3.813 1.00 0.00 C ATOM 290 O LYS A 21 -6.190 6.860 4.476 1.00 0.00 O ATOM 291 CB LYS A 21 -5.019 4.289 5.642 1.00 0.00 C ATOM 292 CG LYS A 21 -6.488 3.869 5.717 1.00 0.00 C ATOM 293 CD LYS A 21 -6.743 2.611 4.885 1.00 0.00 C ATOM 294 CE LYS A 21 -8.046 1.928 5.308 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.768 0.594 5.885 1.00 0.00 N ATOM 0 H LYS A 21 -2.787 5.521 3.690 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.608 4.172 3.580 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.380 3.414 5.760 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.788 4.965 6.465 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.764 3.685 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.121 4.681 5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.792 2.873 3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.910 1.918 5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.567 2.546 6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.707 1.828 4.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.666 0.117 6.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.231 0.025 5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.212 0.702 6.757 1.00 0.00 H new ATOM 309 N THR A 22 -6.373 5.534 2.652 1.00 0.00 N ATOM 310 CA THR A 22 -7.451 6.307 2.060 1.00 0.00 C ATOM 311 C THR A 22 -8.769 6.026 2.784 1.00 0.00 C ATOM 312 O THR A 22 -9.737 6.768 2.628 1.00 0.00 O ATOM 313 CB THR A 22 -7.497 5.985 0.565 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.894 4.618 0.517 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.109 5.994 -0.080 1.00 0.00 C ATOM 0 H THR A 22 -6.079 4.724 2.106 1.00 0.00 H new ATOM 0 HA THR A 22 -7.278 7.377 2.171 1.00 0.00 H new ATOM 0 HB THR A 22 -8.137 6.707 0.058 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.679 4.246 -0.364 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.199 5.759 -1.141 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.660 6.980 0.037 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.478 5.249 0.404 1.00 0.00 H new ATOM 323 N SER A 23 -8.764 4.950 3.559 1.00 0.00 N ATOM 324 CA SER A 23 -9.948 4.561 4.307 1.00 0.00 C ATOM 325 C SER A 23 -10.750 3.527 3.514 1.00 0.00 C ATOM 326 O SER A 23 -11.680 2.921 4.043 1.00 0.00 O ATOM 327 CB SER A 23 -10.819 5.776 4.630 1.00 0.00 C ATOM 328 OG SER A 23 -11.629 5.560 5.782 1.00 0.00 O ATOM 0 H SER A 23 -7.959 4.336 3.685 1.00 0.00 H new ATOM 0 HA SER A 23 -9.628 4.118 5.250 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.182 6.646 4.792 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.457 6.003 3.776 1.00 0.00 H new ATOM 0 HG SER A 23 -12.169 6.359 5.956 1.00 0.00 H new ATOM 334 N LEU A 24 -10.363 3.360 2.258 1.00 0.00 N ATOM 335 CA LEU A 24 -11.035 2.411 1.388 1.00 0.00 C ATOM 336 C LEU A 24 -10.054 1.306 0.991 1.00 0.00 C ATOM 337 O LEU A 24 -10.179 0.168 1.442 1.00 0.00 O ATOM 338 CB LEU A 24 -11.664 3.131 0.193 1.00 0.00 C ATOM 339 CG LEU A 24 -12.538 2.274 -0.723 1.00 0.00 C ATOM 340 CD1 LEU A 24 -13.922 2.899 -0.906 1.00 0.00 C ATOM 341 CD2 LEU A 24 -11.842 2.020 -2.063 1.00 0.00 C ATOM 0 H LEU A 24 -9.592 3.866 1.822 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.861 1.932 1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -12.267 3.957 0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.864 3.567 -0.405 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.684 1.305 -0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.522 2.268 -1.562 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.413 2.986 0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.818 3.889 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.484 1.408 -2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.645 2.972 -2.557 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.900 1.499 -1.891 1.00 0.00 H new ATOM 353 N THR A 25 -9.100 1.679 0.152 1.00 0.00 N ATOM 354 CA THR A 25 -8.097 0.734 -0.311 1.00 0.00 C ATOM 355 C THR A 25 -6.885 0.744 0.621 1.00 0.00 C ATOM 356 O THR A 25 -6.401 -0.312 1.028 1.00 0.00 O ATOM 357 CB THR A 25 -7.754 1.080 -1.761 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.510 0.149 -2.529 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.299 0.758 -2.111 1.00 0.00 C ATOM 0 H THR A 25 -9.000 2.623 -0.220 1.00 0.00 H new ATOM 0 HA THR A 25 -8.476 -0.288 -0.288 1.00 0.00 H new ATOM 0 HB THR A 25 -7.944 2.139 -1.936 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.348 0.304 -3.483 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.108 1.022 -3.151 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.634 1.329 -1.463 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.118 -0.307 -1.968 1.00 0.00 H new ATOM 367 N SER A 26 -6.428 1.948 0.932 1.00 0.00 N ATOM 368 CA SER A 26 -5.280 2.110 1.809 1.00 0.00 C ATOM 369 C SER A 26 -4.006 2.272 0.977 1.00 0.00 C ATOM 370 O SER A 26 -3.773 1.515 0.036 1.00 0.00 O ATOM 371 CB SER A 26 -5.143 0.921 2.762 1.00 0.00 C ATOM 372 OG SER A 26 -6.406 0.497 3.269 1.00 0.00 O ATOM 0 H SER A 26 -6.832 2.821 0.592 1.00 0.00 H new ATOM 0 HA SER A 26 -5.432 3.007 2.410 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.664 0.092 2.241 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.492 1.195 3.592 1.00 0.00 H new ATOM 0 HG SER A 26 -6.684 -0.324 2.811 1.00 0.00 H new ATOM 378 N HIS A 27 -3.214 3.265 1.354 1.00 0.00 N ATOM 379 CA HIS A 27 -1.969 3.536 0.655 1.00 0.00 C ATOM 380 C HIS A 27 -0.786 3.152 1.546 1.00 0.00 C ATOM 381 O HIS A 27 0.102 2.416 1.122 1.00 0.00 O ATOM 382 CB HIS A 27 -1.913 4.993 0.191 1.00 0.00 C ATOM 383 CG HIS A 27 -2.936 5.340 -0.865 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.316 6.643 -1.142 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.653 4.544 -1.708 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.222 6.618 -2.108 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.429 5.316 -2.458 1.00 0.00 N ATOM 0 H HIS A 27 -3.410 3.892 2.134 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.913 2.926 -0.246 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.060 5.644 1.053 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.917 5.201 -0.200 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.599 3.466 -1.757 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.711 7.478 -2.542 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.074 4.990 -3.178 1.00 0.00 H new ATOM 396 N TYR A 28 -0.813 3.670 2.765 1.00 0.00 N ATOM 397 CA TYR A 28 0.247 3.391 3.721 1.00 0.00 C ATOM 398 C TYR A 28 1.543 3.005 3.004 1.00 0.00 C ATOM 399 O TYR A 28 2.307 2.178 3.500 1.00 0.00 O ATOM 400 CB TYR A 28 -0.237 2.201 4.552 1.00 0.00 C ATOM 401 CG TYR A 28 -0.753 2.581 5.942 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.844 3.417 6.066 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.128 2.088 7.068 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.330 3.775 7.375 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.614 2.446 8.376 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.690 3.272 8.464 1.00 0.00 C ATOM 407 OH TYR A 28 -2.150 3.610 9.699 1.00 0.00 O ATOM 0 H TYR A 28 -1.552 4.281 3.113 1.00 0.00 H new ATOM 0 HA TYR A 28 0.455 4.270 4.332 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.031 1.690 4.008 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.582 1.490 4.662 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.333 3.802 5.184 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.726 1.434 6.969 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.183 4.428 7.488 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.134 2.067 9.266 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.598 3.177 10.383 1.00 0.00 H new ATOM 417 N CYS A 29 1.749 3.620 1.850 1.00 0.00 N ATOM 418 CA CYS A 29 2.940 3.351 1.060 1.00 0.00 C ATOM 419 C CYS A 29 2.672 3.794 -0.379 1.00 0.00 C ATOM 420 O CYS A 29 1.645 4.411 -0.662 1.00 0.00 O ATOM 421 CB CYS A 29 3.348 1.879 1.138 1.00 0.00 C ATOM 422 SG CYS A 29 1.951 0.696 1.186 1.00 0.00 S ATOM 0 H CYS A 29 1.112 4.304 1.442 1.00 0.00 H new ATOM 0 HA CYS A 29 3.782 3.915 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.975 1.644 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.960 1.733 2.028 1.00 0.00 H new ATOM 427 N THR A 30 3.611 3.463 -1.251 1.00 0.00 N ATOM 428 CA THR A 30 3.491 3.820 -2.655 1.00 0.00 C ATOM 429 C THR A 30 3.924 2.650 -3.541 1.00 0.00 C ATOM 430 O THR A 30 3.280 2.356 -4.548 1.00 0.00 O ATOM 431 CB THR A 30 4.301 5.095 -2.890 1.00 0.00 C ATOM 432 OG1 THR A 30 4.068 5.406 -4.262 1.00 0.00 O ATOM 433 CG2 THR A 30 5.809 4.851 -2.815 1.00 0.00 C ATOM 0 H THR A 30 4.460 2.950 -1.013 1.00 0.00 H new ATOM 0 HA THR A 30 2.455 4.024 -2.925 1.00 0.00 H new ATOM 0 HB THR A 30 4.017 5.847 -2.154 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.556 6.222 -4.500 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.338 5.788 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.067 4.466 -1.828 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.098 4.125 -3.574 1.00 0.00 H new ATOM 441 N GLY A 31 5.014 2.014 -3.136 1.00 0.00 N ATOM 442 CA GLY A 31 5.541 0.885 -3.881 1.00 0.00 C ATOM 443 C GLY A 31 7.069 0.852 -3.819 1.00 0.00 C ATOM 444 O GLY A 31 7.734 1.760 -4.315 1.00 0.00 O ATOM 0 H GLY A 31 5.546 2.260 -2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.137 -0.043 -3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.217 0.947 -4.920 1.00 0.00 H new ATOM 448 N LYS A 32 7.582 -0.204 -3.204 1.00 0.00 N ATOM 449 CA LYS A 32 9.020 -0.366 -3.070 1.00 0.00 C ATOM 450 C LYS A 32 9.532 0.554 -1.960 1.00 0.00 C ATOM 451 O LYS A 32 9.836 0.095 -0.859 1.00 0.00 O ATOM 452 CB LYS A 32 9.712 -0.148 -4.417 1.00 0.00 C ATOM 453 CG LYS A 32 11.167 -0.619 -4.369 1.00 0.00 C ATOM 454 CD LYS A 32 11.311 -1.863 -3.489 1.00 0.00 C ATOM 455 CE LYS A 32 12.672 -2.531 -3.704 1.00 0.00 C ATOM 456 NZ LYS A 32 13.575 -2.243 -2.569 1.00 0.00 N ATOM 0 H LYS A 32 7.028 -0.955 -2.793 1.00 0.00 H new ATOM 0 HA LYS A 32 9.262 -1.387 -2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.176 -0.689 -5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.677 0.909 -4.681 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.515 -0.840 -5.378 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.799 0.180 -3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.199 -1.586 -2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.514 -2.570 -3.719 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.543 -3.608 -3.809 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.118 -2.171 -4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.493 -2.703 -2.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.712 -1.215 -2.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.155 -2.608 -1.690 1.00 0.00 H new ATOM 470 N SER A 33 9.612 1.835 -2.287 1.00 0.00 N ATOM 471 CA SER A 33 10.083 2.823 -1.332 1.00 0.00 C ATOM 472 C SER A 33 8.929 3.270 -0.431 1.00 0.00 C ATOM 473 O SER A 33 8.393 4.365 -0.599 1.00 0.00 O ATOM 474 CB SER A 33 10.697 4.030 -2.044 1.00 0.00 C ATOM 475 OG SER A 33 11.773 4.597 -1.302 1.00 0.00 O ATOM 0 H SER A 33 9.358 2.212 -3.200 1.00 0.00 H new ATOM 0 HA SER A 33 10.859 2.364 -0.720 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.055 3.727 -3.028 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.928 4.786 -2.204 1.00 0.00 H new ATOM 0 HG SER A 33 12.139 5.364 -1.791 1.00 0.00 H new ATOM 481 N CYS A 34 8.580 2.400 0.505 1.00 0.00 N ATOM 482 CA CYS A 34 7.499 2.692 1.432 1.00 0.00 C ATOM 483 C CYS A 34 7.820 2.019 2.769 1.00 0.00 C ATOM 484 O CYS A 34 8.968 1.669 3.033 1.00 0.00 O ATOM 485 CB CYS A 34 6.144 2.248 0.879 1.00 0.00 C ATOM 486 SG CYS A 34 5.836 0.445 0.957 1.00 0.00 S ATOM 0 H CYS A 34 9.026 1.493 0.642 1.00 0.00 H new ATOM 0 HA CYS A 34 7.421 3.769 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.356 2.761 1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.068 2.571 -0.159 1.00 0.00 H new ATOM 491 N ASP A 35 6.781 1.857 3.576 1.00 0.00 N ATOM 492 CA ASP A 35 6.937 1.232 4.880 1.00 0.00 C ATOM 493 C ASP A 35 5.655 1.428 5.691 1.00 0.00 C ATOM 494 O ASP A 35 5.608 2.259 6.596 1.00 0.00 O ATOM 495 CB ASP A 35 8.091 1.865 5.659 1.00 0.00 C ATOM 496 CG ASP A 35 9.026 0.871 6.350 1.00 0.00 C ATOM 497 OD1 ASP A 35 8.600 0.083 7.209 1.00 0.00 O ATOM 498 OD2 ASP A 35 10.258 0.927 5.971 1.00 0.00 O ATOM 0 H ASP A 35 5.829 2.147 3.353 1.00 0.00 H new ATOM 0 HA ASP A 35 7.145 0.173 4.724 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.678 2.478 4.975 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.677 2.535 6.412 1.00 0.00 H new ATOM 504 N CYS A 36 4.644 0.646 5.336 1.00 0.00 N ATOM 505 CA CYS A 36 3.364 0.724 6.020 1.00 0.00 C ATOM 506 C CYS A 36 2.353 -0.122 5.245 1.00 0.00 C ATOM 507 O CYS A 36 2.302 -0.063 4.017 1.00 0.00 O ATOM 508 CB CYS A 36 2.894 2.170 6.181 1.00 0.00 C ATOM 509 SG CYS A 36 2.723 2.733 7.914 1.00 0.00 S ATOM 0 H CYS A 36 4.686 -0.043 4.585 1.00 0.00 H new ATOM 0 HA CYS A 36 3.466 0.331 7.032 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.598 2.825 5.669 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.932 2.282 5.681 1.00 0.00 H new ATOM 514 N PRO A 37 1.554 -0.911 6.011 1.00 0.00 N ATOM 515 CA PRO A 37 0.546 -1.768 5.408 1.00 0.00 C ATOM 516 C PRO A 37 -0.656 -0.950 4.934 1.00 0.00 C ATOM 517 O PRO A 37 -1.005 0.059 5.546 1.00 0.00 O ATOM 518 CB PRO A 37 0.191 -2.777 6.486 1.00 0.00 C ATOM 519 CG PRO A 37 0.664 -2.170 7.798 1.00 0.00 C ATOM 520 CD PRO A 37 1.587 -1.009 7.467 1.00 0.00 C ATOM 0 HA PRO A 37 0.905 -2.274 4.512 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.883 -2.964 6.507 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.678 -3.734 6.301 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.186 -1.826 8.388 1.00 0.00 H new ATOM 0 HG3 PRO A 37 1.187 -2.915 8.397 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.244 -0.085 7.934 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.599 -1.192 7.828 1.00 0.00 H new ATOM 528 N LEU A 38 -1.257 -1.416 3.848 1.00 0.00 N ATOM 529 CA LEU A 38 -2.414 -0.739 3.286 1.00 0.00 C ATOM 530 C LEU A 38 -3.678 -1.528 3.631 1.00 0.00 C ATOM 531 O LEU A 38 -4.182 -2.290 2.807 1.00 0.00 O ATOM 532 CB LEU A 38 -2.222 -0.510 1.785 1.00 0.00 C ATOM 533 CG LEU A 38 -0.797 -0.191 1.333 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.100 -1.427 1.430 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.790 0.411 -0.075 1.00 0.00 C ATOM 0 H LEU A 38 -0.965 -2.253 3.343 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.527 0.252 3.725 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.559 -1.401 1.256 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.872 0.309 1.476 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.386 0.560 2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.108 -1.172 1.102 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.131 -1.774 2.463 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.299 -2.217 0.794 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.236 0.629 -0.373 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.228 -0.299 -0.776 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.372 1.332 -0.080 1.00 0.00 H new ATOM 547 N TYR A 39 -4.154 -1.320 4.850 1.00 0.00 N ATOM 548 CA TYR A 39 -5.349 -2.001 5.314 1.00 0.00 C ATOM 549 C TYR A 39 -5.706 -1.574 6.738 1.00 0.00 C ATOM 550 O TYR A 39 -4.843 -1.125 7.490 1.00 0.00 O ATOM 551 CB TYR A 39 -5.011 -3.494 5.312 1.00 0.00 C ATOM 552 CG TYR A 39 -6.099 -4.379 4.699 1.00 0.00 C ATOM 553 CD1 TYR A 39 -6.750 -3.974 3.551 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.428 -5.579 5.293 1.00 0.00 C ATOM 555 CE1 TYR A 39 -7.774 -4.807 2.974 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.452 -6.411 4.717 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.075 -5.985 3.585 1.00 0.00 C ATOM 558 OH TYR A 39 -9.042 -6.770 3.040 1.00 0.00 O ATOM 0 H TYR A 39 -3.732 -0.688 5.531 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.199 -1.763 4.674 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.082 -3.645 4.762 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.830 -3.816 6.337 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -6.492 -3.034 3.086 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.917 -5.895 6.191 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -8.291 -4.503 2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.720 -7.353 5.173 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.150 -7.580 3.581 1.00 0.00 H new ATOM 568 N PRO A 40 -7.015 -1.733 7.076 1.00 0.00 N ATOM 569 CA PRO A 40 -7.497 -1.369 8.397 1.00 0.00 C ATOM 570 C PRO A 40 -7.067 -2.401 9.441 1.00 0.00 C ATOM 571 O PRO A 40 -6.477 -2.049 10.461 1.00 0.00 O ATOM 572 CB PRO A 40 -9.007 -1.265 8.250 1.00 0.00 C ATOM 573 CG PRO A 40 -9.355 -2.025 6.979 1.00 0.00 C ATOM 574 CD PRO A 40 -8.066 -2.262 6.210 1.00 0.00 C ATOM 0 HA PRO A 40 -7.079 -0.427 8.753 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.514 -1.695 9.114 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.322 -0.224 8.181 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.835 -2.973 7.221 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.061 -1.455 6.375 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.915 -3.322 6.007 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.080 -1.752 5.247 1.00 0.00 H new ATOM 582 N GLY A 41 -7.381 -3.656 9.151 1.00 0.00 N ATOM 583 CA GLY A 41 -7.034 -4.741 10.052 1.00 0.00 C ATOM 584 C GLY A 41 -5.912 -5.602 9.468 1.00 0.00 C ATOM 585 O GLY A 41 -6.149 -6.736 9.051 1.00 0.00 O ATOM 0 H GLY A 41 -7.872 -3.945 8.305 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.722 -4.334 11.014 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.912 -5.359 10.238 1.00 0.00 H new TER 589 GLY A 41