USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=18 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 17 THR OG1 : rot -45:sc= -1.39! USER MOD Set 1.2: A 27 HIS : no HD1:sc= -18.4! C(o=-20!,f=-27!) USER MOD Set 2.1: A 21 LYS NZ :NH3+ -144:sc= -0.316 (180deg=-1.68!) USER MOD Set 2.2: A 26 SER OG : rot 177:sc= 0.571 USER MOD Set 3.1: A 1 CYS SG : rot -9:sc= -14! USER MOD Set 3.2: A 10 CYS SG : rot 171:sc= -30.5! USER MOD Single : A 1 CYS N :NH3+ 146:sc= -6.53! (180deg=-11.1!) USER MOD Single : A 2 THR OG1 : rot 18:sc= -2.33! USER MOD Single : A 3 THR OG1 : rot 180:sc= -2! USER MOD Single : A 9 GLN : amide:sc= -0.0494 K(o=-0.049,f=-2.2!) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -7.55! (180deg=-8.37!) USER MOD Single : A 13 LYS NZ :NH3+ -159:sc= -8.3! (180deg=-10.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 117:sc= 0.509 USER MOD Single : A 23 SER OG : rot 48:sc= 1.21 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -2.415 -4.248 5.933 1.00 0.00 N ATOM 2 CA CYS A 1 -1.435 -4.509 4.893 1.00 0.00 C ATOM 3 C CYS A 1 -2.130 -5.252 3.751 1.00 0.00 C ATOM 4 O CYS A 1 -3.320 -5.051 3.509 1.00 0.00 O ATOM 5 CB CYS A 1 -0.233 -5.289 5.431 1.00 0.00 C ATOM 6 SG CYS A 1 1.390 -4.741 4.784 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.954 -4.297 6.864 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.821 -3.300 5.797 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.172 -4.960 5.883 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.037 -3.565 4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.222 -5.207 6.518 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.366 -6.344 5.192 1.00 0.00 H new ATOM 0 HG CYS A 1 1.207 -3.893 3.816 1.00 0.00 H new ATOM 11 N THR A 2 -1.360 -6.094 3.077 1.00 0.00 N ATOM 12 CA THR A 2 -1.889 -6.866 1.967 1.00 0.00 C ATOM 13 C THR A 2 -0.966 -8.045 1.651 1.00 0.00 C ATOM 14 O THR A 2 -1.386 -9.017 1.023 1.00 0.00 O ATOM 15 CB THR A 2 -2.090 -5.919 0.783 1.00 0.00 C ATOM 16 OG1 THR A 2 -3.435 -5.467 0.925 1.00 0.00 O ATOM 17 CG2 THR A 2 -2.080 -6.648 -0.561 1.00 0.00 C ATOM 0 H THR A 2 -0.374 -6.258 3.279 1.00 0.00 H new ATOM 0 HA THR A 2 -2.855 -7.305 2.217 1.00 0.00 H new ATOM 0 HB THR A 2 -1.307 -5.161 0.788 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.743 -5.638 1.839 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.227 -5.928 -1.366 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.123 -7.152 -0.695 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.883 -7.384 -0.582 1.00 0.00 H new ATOM 25 N THR A 3 0.274 -7.921 2.098 1.00 0.00 N ATOM 26 CA THR A 3 1.261 -8.963 1.872 1.00 0.00 C ATOM 27 C THR A 3 2.315 -8.952 2.980 1.00 0.00 C ATOM 28 O THR A 3 2.224 -9.723 3.935 1.00 0.00 O ATOM 29 CB THR A 3 1.848 -8.761 0.473 1.00 0.00 C ATOM 30 OG1 THR A 3 0.710 -8.526 -0.351 1.00 0.00 O ATOM 31 CG2 THR A 3 2.462 -10.043 -0.096 1.00 0.00 C ATOM 0 H THR A 3 0.619 -7.113 2.617 1.00 0.00 H new ATOM 0 HA THR A 3 0.806 -9.953 1.911 1.00 0.00 H new ATOM 0 HB THR A 3 2.607 -7.980 0.508 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.000 -8.383 -1.276 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.864 -9.844 -1.090 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.264 -10.384 0.558 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.696 -10.815 -0.162 1.00 0.00 H new ATOM 39 N GLY A 4 3.290 -8.070 2.817 1.00 0.00 N ATOM 40 CA GLY A 4 4.360 -7.947 3.793 1.00 0.00 C ATOM 41 C GLY A 4 4.864 -6.506 3.876 1.00 0.00 C ATOM 42 O GLY A 4 4.371 -5.717 4.681 1.00 0.00 O ATOM 0 H GLY A 4 3.362 -7.433 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.003 -8.268 4.772 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.183 -8.609 3.521 1.00 0.00 H new ATOM 46 N PRO A 5 5.867 -6.197 3.012 1.00 0.00 N ATOM 47 CA PRO A 5 6.444 -4.864 2.980 1.00 0.00 C ATOM 48 C PRO A 5 5.500 -3.874 2.293 1.00 0.00 C ATOM 49 O PRO A 5 5.638 -2.663 2.457 1.00 0.00 O ATOM 50 CB PRO A 5 7.768 -5.026 2.252 1.00 0.00 C ATOM 51 CG PRO A 5 7.672 -6.341 1.498 1.00 0.00 C ATOM 52 CD PRO A 5 6.477 -7.105 2.045 1.00 0.00 C ATOM 0 HA PRO A 5 6.601 -4.449 3.976 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.941 -4.195 1.568 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.601 -5.039 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.553 -6.161 0.430 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.586 -6.921 1.624 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.777 -7.366 1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.786 -8.037 2.518 1.00 0.00 H new ATOM 60 N CYS A 6 4.563 -4.428 1.537 1.00 0.00 N ATOM 61 CA CYS A 6 3.597 -3.610 0.823 1.00 0.00 C ATOM 62 C CYS A 6 4.306 -2.952 -0.361 1.00 0.00 C ATOM 63 O CYS A 6 3.875 -3.096 -1.505 1.00 0.00 O ATOM 64 CB CYS A 6 2.942 -2.576 1.743 1.00 0.00 C ATOM 65 SG CYS A 6 3.739 -0.928 1.735 1.00 0.00 S ATOM 0 H CYS A 6 4.452 -5.433 1.403 1.00 0.00 H new ATOM 0 HA CYS A 6 2.786 -4.238 0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.898 -2.461 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.948 -2.962 2.762 1.00 0.00 H new ATOM 70 N CYS A 7 5.380 -2.243 -0.046 1.00 0.00 N ATOM 71 CA CYS A 7 6.153 -1.562 -1.073 1.00 0.00 C ATOM 72 C CYS A 7 6.567 -2.592 -2.126 1.00 0.00 C ATOM 73 O CYS A 7 7.727 -2.996 -2.183 1.00 0.00 O ATOM 74 CB CYS A 7 7.362 -0.836 -0.480 1.00 0.00 C ATOM 75 SG CYS A 7 7.397 0.968 -0.782 1.00 0.00 S ATOM 0 H CYS A 7 5.733 -2.125 0.904 1.00 0.00 H new ATOM 0 HA CYS A 7 5.541 -0.791 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.381 -1.011 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.270 -1.277 -0.891 1.00 0.00 H new ATOM 80 N ARG A 8 5.593 -2.989 -2.933 1.00 0.00 N ATOM 81 CA ARG A 8 5.841 -3.963 -3.982 1.00 0.00 C ATOM 82 C ARG A 8 4.904 -5.162 -3.824 1.00 0.00 C ATOM 83 O ARG A 8 4.737 -5.951 -4.753 1.00 0.00 O ATOM 84 CB ARG A 8 7.291 -4.451 -3.949 1.00 0.00 C ATOM 85 CG ARG A 8 7.525 -5.548 -4.989 1.00 0.00 C ATOM 86 CD ARG A 8 7.359 -5.004 -6.409 1.00 0.00 C ATOM 87 NE ARG A 8 5.953 -5.148 -6.847 1.00 0.00 N ATOM 88 CZ ARG A 8 5.546 -5.049 -8.130 1.00 0.00 C ATOM 89 NH1 ARG A 8 6.437 -4.805 -9.115 1.00 0.00 N ATOM 90 NH2 ARG A 8 4.263 -5.195 -8.408 1.00 0.00 N ATOM 0 H ARG A 8 4.631 -2.654 -2.881 1.00 0.00 H new ATOM 0 HA ARG A 8 5.655 -3.475 -4.939 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.964 -3.615 -4.140 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.528 -4.831 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.527 -5.960 -4.869 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.823 -6.365 -4.825 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.653 -3.955 -6.442 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.018 -5.541 -7.092 1.00 0.00 H new ATOM 0 HE ARG A 8 5.247 -5.334 -6.135 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.426 -4.694 -8.892 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.121 -4.732 -10.082 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.597 -5.380 -7.658 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.939 -5.123 -9.372 1.00 0.00 H new ATOM 104 N GLN A 9 4.317 -5.262 -2.641 1.00 0.00 N ATOM 105 CA GLN A 9 3.400 -6.351 -2.349 1.00 0.00 C ATOM 106 C GLN A 9 2.141 -5.817 -1.663 1.00 0.00 C ATOM 107 O GLN A 9 1.184 -5.428 -2.330 1.00 0.00 O ATOM 108 CB GLN A 9 4.078 -7.424 -1.493 1.00 0.00 C ATOM 109 CG GLN A 9 5.278 -8.031 -2.224 1.00 0.00 C ATOM 110 CD GLN A 9 4.833 -9.143 -3.177 1.00 0.00 C ATOM 111 OE1 GLN A 9 3.689 -9.220 -3.591 1.00 0.00 O ATOM 112 NE2 GLN A 9 5.801 -9.996 -3.499 1.00 0.00 N ATOM 0 H GLN A 9 4.458 -4.606 -1.873 1.00 0.00 H new ATOM 0 HA GLN A 9 3.107 -6.815 -3.291 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.405 -6.988 -0.549 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.361 -8.208 -1.251 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.799 -7.254 -2.784 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.987 -8.431 -1.498 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.738 -9.872 -3.116 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.606 -10.774 -4.129 1.00 0.00 H new ATOM 121 N CYS A 10 2.183 -5.814 -0.338 1.00 0.00 N ATOM 122 CA CYS A 10 1.058 -5.334 0.445 1.00 0.00 C ATOM 123 C CYS A 10 0.550 -4.038 -0.189 1.00 0.00 C ATOM 124 O CYS A 10 -0.599 -3.650 0.019 1.00 0.00 O ATOM 125 CB CYS A 10 1.434 -5.140 1.916 1.00 0.00 C ATOM 126 SG CYS A 10 0.477 -3.849 2.789 1.00 0.00 S ATOM 0 H CYS A 10 2.979 -6.137 0.212 1.00 0.00 H new ATOM 0 HA CYS A 10 0.262 -6.078 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.300 -6.087 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.493 -4.890 1.976 1.00 0.00 H new ATOM 0 HG CYS A 10 0.745 -3.895 4.060 1.00 0.00 H new ATOM 131 N LYS A 11 1.430 -3.403 -0.949 1.00 0.00 N ATOM 132 CA LYS A 11 1.084 -2.158 -1.616 1.00 0.00 C ATOM 133 C LYS A 11 0.736 -2.447 -3.077 1.00 0.00 C ATOM 134 O LYS A 11 1.165 -1.724 -3.975 1.00 0.00 O ATOM 135 CB LYS A 11 2.202 -1.129 -1.440 1.00 0.00 C ATOM 136 CG LYS A 11 1.669 0.294 -1.615 1.00 0.00 C ATOM 137 CD LYS A 11 2.584 1.115 -2.528 1.00 0.00 C ATOM 138 CE LYS A 11 1.811 1.664 -3.728 1.00 0.00 C ATOM 139 NZ LYS A 11 0.513 2.230 -3.295 1.00 0.00 N ATOM 0 H LYS A 11 2.382 -3.727 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 11 0.199 -1.713 -1.161 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.647 -1.236 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.992 -1.317 -2.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.664 0.260 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.591 0.779 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.021 1.939 -1.965 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.409 0.494 -2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.401 2.433 -4.227 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.643 0.869 -4.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.143 2.857 -4.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.163 1.458 -3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.646 2.773 -2.418 1.00 0.00 H new ATOM 153 N LEU A 12 -0.037 -3.506 -3.271 1.00 0.00 N ATOM 154 CA LEU A 12 -0.447 -3.898 -4.608 1.00 0.00 C ATOM 155 C LEU A 12 -1.155 -2.722 -5.285 1.00 0.00 C ATOM 156 O LEU A 12 -1.205 -2.648 -6.512 1.00 0.00 O ATOM 157 CB LEU A 12 -1.287 -5.176 -4.558 1.00 0.00 C ATOM 158 CG LEU A 12 -2.795 -4.980 -4.378 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.515 -5.014 -5.728 1.00 0.00 C ATOM 160 CD2 LEU A 12 -3.367 -6.006 -3.398 1.00 0.00 C ATOM 0 H LEU A 12 -0.390 -4.104 -2.524 1.00 0.00 H new ATOM 0 HA LEU A 12 0.423 -4.140 -5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.120 -5.733 -5.480 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.921 -5.796 -3.740 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.964 -3.993 -3.946 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.585 -4.873 -5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.132 -4.217 -6.365 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.342 -5.977 -6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.439 -5.845 -3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.188 -7.012 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.882 -5.893 -2.429 1.00 0.00 H new ATOM 172 N LYS A 13 -1.684 -1.834 -4.457 1.00 0.00 N ATOM 173 CA LYS A 13 -2.387 -0.667 -4.960 1.00 0.00 C ATOM 174 C LYS A 13 -1.385 0.277 -5.626 1.00 0.00 C ATOM 175 O LYS A 13 -0.177 0.142 -5.436 1.00 0.00 O ATOM 176 CB LYS A 13 -3.202 -0.010 -3.844 1.00 0.00 C ATOM 177 CG LYS A 13 -2.288 0.557 -2.757 1.00 0.00 C ATOM 178 CD LYS A 13 -1.909 -0.523 -1.740 1.00 0.00 C ATOM 179 CE LYS A 13 -3.059 -1.514 -1.540 1.00 0.00 C ATOM 180 NZ LYS A 13 -4.330 -0.792 -1.312 1.00 0.00 N ATOM 0 H LYS A 13 -1.640 -1.899 -3.440 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.110 -0.957 -5.723 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.817 0.788 -4.260 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.882 -0.741 -3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.386 0.965 -3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.789 1.380 -2.248 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.021 -1.055 -2.082 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.655 -0.058 -0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.150 -2.156 -2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.845 -2.163 -0.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.007 -1.423 -0.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.154 0.040 -0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.723 -0.485 -2.224 1.00 0.00 H new ATOM 194 N PRO A 14 -1.937 1.238 -6.415 1.00 0.00 N ATOM 195 CA PRO A 14 -1.106 2.207 -7.110 1.00 0.00 C ATOM 196 C PRO A 14 -0.566 3.261 -6.142 1.00 0.00 C ATOM 197 O PRO A 14 -1.232 3.618 -5.172 1.00 0.00 O ATOM 198 CB PRO A 14 -2.002 2.793 -8.187 1.00 0.00 C ATOM 199 CG PRO A 14 -3.427 2.476 -7.764 1.00 0.00 C ATOM 200 CD PRO A 14 -3.363 1.430 -6.663 1.00 0.00 C ATOM 0 HA PRO A 14 -0.217 1.758 -7.552 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.852 3.869 -8.277 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.778 2.357 -9.161 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.929 3.376 -7.408 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.003 2.104 -8.611 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.879 1.769 -5.765 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.840 0.500 -6.973 1.00 0.00 H new ATOM 208 N ALA A 15 0.636 3.732 -6.440 1.00 0.00 N ATOM 209 CA ALA A 15 1.273 4.738 -5.609 1.00 0.00 C ATOM 210 C ALA A 15 0.215 5.416 -4.735 1.00 0.00 C ATOM 211 O ALA A 15 -0.599 6.193 -5.231 1.00 0.00 O ATOM 212 CB ALA A 15 2.023 5.735 -6.496 1.00 0.00 C ATOM 0 H ALA A 15 1.186 3.435 -7.246 1.00 0.00 H new ATOM 0 HA ALA A 15 2.005 4.279 -4.945 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.501 6.490 -5.871 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.782 5.208 -7.074 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.320 6.218 -7.175 1.00 0.00 H new ATOM 218 N GLY A 16 0.263 5.097 -3.450 1.00 0.00 N ATOM 219 CA GLY A 16 -0.681 5.666 -2.504 1.00 0.00 C ATOM 220 C GLY A 16 -0.086 6.889 -1.803 1.00 0.00 C ATOM 221 O GLY A 16 0.032 7.956 -2.403 1.00 0.00 O ATOM 0 H GLY A 16 0.940 4.452 -3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -1.596 5.950 -3.024 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.956 4.915 -1.763 1.00 0.00 H new ATOM 225 N THR A 17 0.273 6.693 -0.542 1.00 0.00 N ATOM 226 CA THR A 17 0.852 7.768 0.246 1.00 0.00 C ATOM 227 C THR A 17 1.671 7.196 1.406 1.00 0.00 C ATOM 228 O THR A 17 1.800 5.979 1.538 1.00 0.00 O ATOM 229 CB THR A 17 -0.282 8.687 0.699 1.00 0.00 C ATOM 230 OG1 THR A 17 -1.044 8.908 -0.485 1.00 0.00 O ATOM 231 CG2 THR A 17 0.215 10.081 1.089 1.00 0.00 C ATOM 0 H THR A 17 0.174 5.807 -0.047 1.00 0.00 H new ATOM 0 HA THR A 17 1.551 8.359 -0.345 1.00 0.00 H new ATOM 0 HB THR A 17 -0.799 8.236 1.546 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.439 9.095 -1.233 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.630 10.694 1.403 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.927 9.997 1.910 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.702 10.546 0.232 1.00 0.00 H new ATOM 239 N THR A 18 2.203 8.100 2.215 1.00 0.00 N ATOM 240 CA THR A 18 3.006 7.701 3.358 1.00 0.00 C ATOM 241 C THR A 18 2.112 7.436 4.571 1.00 0.00 C ATOM 242 O THR A 18 1.550 8.368 5.147 1.00 0.00 O ATOM 243 CB THR A 18 4.055 8.787 3.603 1.00 0.00 C ATOM 244 OG1 THR A 18 5.206 8.321 2.905 1.00 0.00 O ATOM 245 CG2 THR A 18 4.505 8.850 5.063 1.00 0.00 C ATOM 0 H THR A 18 2.094 9.108 2.102 1.00 0.00 H new ATOM 0 HA THR A 18 3.528 6.763 3.166 1.00 0.00 H new ATOM 0 HB THR A 18 3.650 9.755 3.307 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.936 8.967 3.009 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.249 9.637 5.181 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.646 9.064 5.699 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.940 7.893 5.351 1.00 0.00 H new ATOM 253 N CYS A 19 2.007 6.164 4.923 1.00 0.00 N ATOM 254 CA CYS A 19 1.189 5.765 6.058 1.00 0.00 C ATOM 255 C CYS A 19 0.068 6.794 6.226 1.00 0.00 C ATOM 256 O CYS A 19 0.109 7.618 7.139 1.00 0.00 O ATOM 257 CB CYS A 19 2.024 5.617 7.332 1.00 0.00 C ATOM 258 SG CYS A 19 2.935 4.037 7.472 1.00 0.00 S ATOM 0 H CYS A 19 2.474 5.395 4.443 1.00 0.00 H new ATOM 0 HA CYS A 19 0.755 4.783 5.871 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.739 6.438 7.378 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.366 5.719 8.195 1.00 0.00 H new ATOM 263 N TRP A 20 -0.906 6.710 5.332 1.00 0.00 N ATOM 264 CA TRP A 20 -2.036 7.623 5.370 1.00 0.00 C ATOM 265 C TRP A 20 -3.316 6.788 5.453 1.00 0.00 C ATOM 266 O TRP A 20 -4.076 6.903 6.412 1.00 0.00 O ATOM 267 CB TRP A 20 -2.017 8.570 4.170 1.00 0.00 C ATOM 268 CG TRP A 20 -2.528 9.979 4.481 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.685 10.539 4.102 1.00 0.00 C ATOM 270 CD2 TRP A 20 -1.846 10.989 5.252 1.00 0.00 C ATOM 271 NE1 TRP A 20 -3.799 11.831 4.574 1.00 0.00 N ATOM 272 CE2 TRP A 20 -2.645 12.114 5.295 1.00 0.00 C ATOM 273 CE3 TRP A 20 -0.595 10.954 5.895 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -2.282 13.287 5.967 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -0.248 12.135 6.562 1.00 0.00 C ATOM 276 CH2 TRP A 20 -1.041 13.276 6.614 1.00 0.00 C ATOM 0 H TRP A 20 -0.936 6.024 4.577 1.00 0.00 H new ATOM 0 HA TRP A 20 -1.982 8.266 6.248 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.997 8.640 3.791 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.625 8.142 3.373 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -4.434 10.042 3.503 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.586 12.462 4.422 1.00 0.00 H new ATOM 0 HE3 TRP A 20 0.046 10.085 5.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -2.925 14.154 5.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.703 12.162 7.072 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -0.701 14.149 7.151 1.00 0.00 H new ATOM 287 N LYS A 21 -3.513 5.964 4.434 1.00 0.00 N ATOM 288 CA LYS A 21 -4.687 5.110 4.378 1.00 0.00 C ATOM 289 C LYS A 21 -5.886 5.928 3.895 1.00 0.00 C ATOM 290 O LYS A 21 -6.280 6.899 4.540 1.00 0.00 O ATOM 291 CB LYS A 21 -4.914 4.424 5.728 1.00 0.00 C ATOM 292 CG LYS A 21 -6.149 4.993 6.430 1.00 0.00 C ATOM 293 CD LYS A 21 -7.431 4.587 5.700 1.00 0.00 C ATOM 294 CE LYS A 21 -8.371 3.818 6.631 1.00 0.00 C ATOM 295 NZ LYS A 21 -7.631 2.762 7.358 1.00 0.00 N ATOM 0 H LYS A 21 -2.879 5.870 3.641 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.539 4.306 3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.038 3.351 5.579 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.037 4.559 6.361 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.184 4.636 7.459 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.079 6.080 6.472 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.935 5.476 5.321 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.182 3.969 4.837 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.829 4.505 7.343 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.180 3.371 6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.241 1.928 7.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.782 2.498 6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.349 3.117 8.294 1.00 0.00 H new ATOM 309 N THR A 22 -6.432 5.506 2.764 1.00 0.00 N ATOM 310 CA THR A 22 -7.578 6.187 2.186 1.00 0.00 C ATOM 311 C THR A 22 -8.863 5.769 2.901 1.00 0.00 C ATOM 312 O THR A 22 -9.452 6.556 3.641 1.00 0.00 O ATOM 313 CB THR A 22 -7.594 5.896 0.685 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.562 4.472 0.608 1.00 0.00 O ATOM 315 CG2 THR A 22 -6.304 6.336 -0.012 1.00 0.00 C ATOM 0 H THR A 22 -6.102 4.701 2.232 1.00 0.00 H new ATOM 0 HA THR A 22 -7.506 7.266 2.320 1.00 0.00 H new ATOM 0 HB THR A 22 -8.444 6.401 0.226 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.385 4.149 0.186 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.368 6.106 -1.076 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.167 7.409 0.120 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.457 5.806 0.423 1.00 0.00 H new ATOM 323 N SER A 23 -9.262 4.528 2.656 1.00 0.00 N ATOM 324 CA SER A 23 -10.467 3.995 3.267 1.00 0.00 C ATOM 325 C SER A 23 -10.621 2.515 2.914 1.00 0.00 C ATOM 326 O SER A 23 -11.019 1.711 3.757 1.00 0.00 O ATOM 327 CB SER A 23 -11.704 4.778 2.821 1.00 0.00 C ATOM 328 OG SER A 23 -12.020 5.837 3.721 1.00 0.00 O ATOM 0 H SER A 23 -8.771 3.877 2.043 1.00 0.00 H new ATOM 0 HA SER A 23 -10.376 4.097 4.348 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.534 5.187 1.825 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.554 4.100 2.746 1.00 0.00 H new ATOM 0 HG SER A 23 -11.209 6.350 3.920 1.00 0.00 H new ATOM 334 N LEU A 24 -10.298 2.199 1.670 1.00 0.00 N ATOM 335 CA LEU A 24 -10.395 0.829 1.196 1.00 0.00 C ATOM 336 C LEU A 24 -9.018 0.355 0.731 1.00 0.00 C ATOM 337 O LEU A 24 -8.633 -0.788 0.979 1.00 0.00 O ATOM 338 CB LEU A 24 -11.481 0.708 0.124 1.00 0.00 C ATOM 339 CG LEU A 24 -11.025 0.926 -1.320 1.00 0.00 C ATOM 340 CD1 LEU A 24 -11.938 0.191 -2.302 1.00 0.00 C ATOM 341 CD2 LEU A 24 -10.919 2.418 -1.643 1.00 0.00 C ATOM 0 H LEU A 24 -9.968 2.868 0.975 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.703 0.168 2.006 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.927 -0.284 0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.267 1.429 0.349 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.027 0.501 -1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -11.591 0.363 -3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.918 -0.878 -2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.958 0.562 -2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -10.593 2.545 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.893 2.889 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.196 2.885 -0.974 1.00 0.00 H new ATOM 353 N THR A 25 -8.310 1.256 0.066 1.00 0.00 N ATOM 354 CA THR A 25 -6.982 0.945 -0.434 1.00 0.00 C ATOM 355 C THR A 25 -5.941 1.107 0.675 1.00 0.00 C ATOM 356 O THR A 25 -4.948 0.382 0.710 1.00 0.00 O ATOM 357 CB THR A 25 -6.715 1.833 -1.652 1.00 0.00 C ATOM 358 OG1 THR A 25 -7.363 1.155 -2.725 1.00 0.00 O ATOM 359 CG2 THR A 25 -5.240 1.846 -2.056 1.00 0.00 C ATOM 0 H THR A 25 -8.631 2.202 -0.138 1.00 0.00 H new ATOM 0 HA THR A 25 -6.914 -0.096 -0.750 1.00 0.00 H new ATOM 0 HB THR A 25 -7.041 2.851 -1.437 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.241 1.663 -3.554 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.106 2.491 -2.925 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.639 2.223 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.922 0.833 -2.303 1.00 0.00 H new ATOM 367 N SER A 26 -6.205 2.062 1.555 1.00 0.00 N ATOM 368 CA SER A 26 -5.303 2.329 2.663 1.00 0.00 C ATOM 369 C SER A 26 -3.904 2.652 2.133 1.00 0.00 C ATOM 370 O SER A 26 -2.990 1.838 2.250 1.00 0.00 O ATOM 371 CB SER A 26 -5.247 1.140 3.623 1.00 0.00 C ATOM 372 OG SER A 26 -6.273 1.201 4.610 1.00 0.00 O ATOM 0 H SER A 26 -7.030 2.660 1.523 1.00 0.00 H new ATOM 0 HA SER A 26 -5.682 3.190 3.215 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.343 0.213 3.058 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.274 1.115 4.113 1.00 0.00 H new ATOM 0 HG SER A 26 -6.231 0.402 5.175 1.00 0.00 H new ATOM 378 N HIS A 27 -3.783 3.842 1.563 1.00 0.00 N ATOM 379 CA HIS A 27 -2.511 4.283 1.015 1.00 0.00 C ATOM 380 C HIS A 27 -1.560 4.649 2.157 1.00 0.00 C ATOM 381 O HIS A 27 -1.574 5.779 2.642 1.00 0.00 O ATOM 382 CB HIS A 27 -2.715 5.427 0.021 1.00 0.00 C ATOM 383 CG HIS A 27 -3.414 6.632 0.607 1.00 0.00 C ATOM 384 ND1 HIS A 27 -4.066 6.600 1.828 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.556 7.901 0.128 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.573 7.801 2.061 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.255 8.605 1.007 1.00 0.00 N ATOM 0 H HIS A 27 -4.544 4.514 1.469 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.051 3.470 0.453 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.744 5.736 -0.367 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.294 5.060 -0.826 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.165 8.270 -0.809 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.139 8.092 2.933 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.513 9.587 0.911 1.00 0.00 H new ATOM 396 N TYR A 28 -0.758 3.672 2.553 1.00 0.00 N ATOM 397 CA TYR A 28 0.197 3.879 3.628 1.00 0.00 C ATOM 398 C TYR A 28 1.632 3.691 3.131 1.00 0.00 C ATOM 399 O TYR A 28 2.569 3.658 3.926 1.00 0.00 O ATOM 400 CB TYR A 28 -0.110 2.807 4.676 1.00 0.00 C ATOM 401 CG TYR A 28 -0.517 3.369 6.040 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.582 4.242 6.137 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.181 3.005 7.173 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.966 4.771 7.420 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.203 3.533 8.457 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.256 4.390 8.516 1.00 0.00 C ATOM 407 OH TYR A 28 -1.618 4.890 9.729 1.00 0.00 O ATOM 0 H TYR A 28 -0.750 2.735 2.149 1.00 0.00 H new ATOM 0 HA TYR A 28 0.113 4.890 4.026 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.911 2.168 4.304 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.769 2.175 4.802 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.128 4.528 5.250 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.016 2.324 7.097 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.798 5.454 7.510 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.333 3.254 9.352 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.024 4.531 10.421 1.00 0.00 H new ATOM 417 N CYS A 29 1.758 3.573 1.817 1.00 0.00 N ATOM 418 CA CYS A 29 3.062 3.390 1.204 1.00 0.00 C ATOM 419 C CYS A 29 3.053 4.081 -0.161 1.00 0.00 C ATOM 420 O CYS A 29 2.120 4.816 -0.482 1.00 0.00 O ATOM 421 CB CYS A 29 3.432 1.910 1.091 1.00 0.00 C ATOM 422 SG CYS A 29 2.653 0.826 2.343 1.00 0.00 S ATOM 0 H CYS A 29 0.978 3.601 1.160 1.00 0.00 H new ATOM 0 HA CYS A 29 3.828 3.841 1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.153 1.555 0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.515 1.814 1.171 1.00 0.00 H new ATOM 427 N THR A 30 4.102 3.821 -0.928 1.00 0.00 N ATOM 428 CA THR A 30 4.226 4.409 -2.251 1.00 0.00 C ATOM 429 C THR A 30 4.683 3.355 -3.262 1.00 0.00 C ATOM 430 O THR A 30 4.598 3.571 -4.470 1.00 0.00 O ATOM 431 CB THR A 30 5.174 5.604 -2.150 1.00 0.00 C ATOM 432 OG1 THR A 30 4.371 6.637 -1.582 1.00 0.00 O ATOM 433 CG2 THR A 30 5.573 6.155 -3.521 1.00 0.00 C ATOM 0 H THR A 30 4.874 3.211 -0.658 1.00 0.00 H new ATOM 0 HA THR A 30 3.264 4.769 -2.616 1.00 0.00 H new ATOM 0 HB THR A 30 6.070 5.310 -1.603 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.908 7.450 -1.479 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.247 7.002 -3.391 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.076 5.376 -4.094 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.681 6.480 -4.056 1.00 0.00 H new ATOM 441 N GLY A 31 5.158 2.238 -2.731 1.00 0.00 N ATOM 442 CA GLY A 31 5.628 1.151 -3.571 1.00 0.00 C ATOM 443 C GLY A 31 7.151 1.187 -3.713 1.00 0.00 C ATOM 444 O GLY A 31 7.703 2.127 -4.281 1.00 0.00 O ATOM 0 H GLY A 31 5.227 2.063 -1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.322 0.197 -3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.166 1.221 -4.556 1.00 0.00 H new ATOM 448 N LYS A 32 7.788 0.150 -3.188 1.00 0.00 N ATOM 449 CA LYS A 32 9.236 0.051 -3.249 1.00 0.00 C ATOM 450 C LYS A 32 9.849 0.916 -2.144 1.00 0.00 C ATOM 451 O LYS A 32 9.838 2.142 -2.233 1.00 0.00 O ATOM 452 CB LYS A 32 9.738 0.400 -4.652 1.00 0.00 C ATOM 453 CG LYS A 32 10.347 1.803 -4.684 1.00 0.00 C ATOM 454 CD LYS A 32 11.673 1.843 -3.924 1.00 0.00 C ATOM 455 CE LYS A 32 12.858 1.897 -4.892 1.00 0.00 C ATOM 456 NZ LYS A 32 14.012 1.152 -4.341 1.00 0.00 N ATOM 0 H LYS A 32 7.327 -0.629 -2.718 1.00 0.00 H new ATOM 0 HA LYS A 32 9.556 -0.975 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.483 -0.331 -4.968 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.913 0.342 -5.362 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.507 2.110 -5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.650 2.516 -4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.694 2.713 -3.268 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.758 0.962 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.569 1.473 -5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.140 2.934 -5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.807 1.199 -5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.297 1.575 -3.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.744 0.158 -4.191 1.00 0.00 H new ATOM 470 N SER A 33 10.368 0.240 -1.128 1.00 0.00 N ATOM 471 CA SER A 33 10.984 0.931 -0.009 1.00 0.00 C ATOM 472 C SER A 33 9.907 1.418 0.962 1.00 0.00 C ATOM 473 O SER A 33 9.856 2.599 1.298 1.00 0.00 O ATOM 474 CB SER A 33 11.837 2.107 -0.488 1.00 0.00 C ATOM 475 OG SER A 33 13.053 2.220 0.247 1.00 0.00 O ATOM 0 H SER A 33 10.374 -0.778 -1.057 1.00 0.00 H new ATOM 0 HA SER A 33 11.639 0.229 0.507 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.064 1.983 -1.547 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.267 3.031 -0.391 1.00 0.00 H new ATOM 0 HG SER A 33 13.570 2.982 -0.090 1.00 0.00 H new ATOM 481 N CYS A 34 9.072 0.482 1.386 1.00 0.00 N ATOM 482 CA CYS A 34 7.998 0.800 2.313 1.00 0.00 C ATOM 483 C CYS A 34 7.744 -0.424 3.194 1.00 0.00 C ATOM 484 O CYS A 34 8.351 -1.475 2.993 1.00 0.00 O ATOM 485 CB CYS A 34 6.732 1.247 1.579 1.00 0.00 C ATOM 486 SG CYS A 34 7.028 2.278 0.095 1.00 0.00 S ATOM 0 H CYS A 34 9.117 -0.498 1.105 1.00 0.00 H new ATOM 0 HA CYS A 34 8.293 1.642 2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.169 0.362 1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.105 1.806 2.273 1.00 0.00 H new ATOM 491 N ASP A 35 6.845 -0.249 4.152 1.00 0.00 N ATOM 492 CA ASP A 35 6.504 -1.325 5.063 1.00 0.00 C ATOM 493 C ASP A 35 5.263 -0.933 5.869 1.00 0.00 C ATOM 494 O ASP A 35 5.213 -1.141 7.081 1.00 0.00 O ATOM 495 CB ASP A 35 7.641 -1.595 6.051 1.00 0.00 C ATOM 496 CG ASP A 35 7.581 -2.951 6.757 1.00 0.00 C ATOM 497 OD1 ASP A 35 7.005 -3.917 6.234 1.00 0.00 O ATOM 498 OD2 ASP A 35 8.162 -2.994 7.907 1.00 0.00 O ATOM 0 H ASP A 35 6.343 0.624 4.316 1.00 0.00 H new ATOM 0 HA ASP A 35 6.321 -2.221 4.470 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.589 -1.522 5.518 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.639 -0.809 6.807 1.00 0.00 H new ATOM 504 N CYS A 36 4.292 -0.371 5.164 1.00 0.00 N ATOM 505 CA CYS A 36 3.056 0.053 5.798 1.00 0.00 C ATOM 506 C CYS A 36 1.905 -0.755 5.195 1.00 0.00 C ATOM 507 O CYS A 36 1.954 -1.136 4.026 1.00 0.00 O ATOM 508 CB CYS A 36 2.833 1.559 5.654 1.00 0.00 C ATOM 509 SG CYS A 36 3.644 2.582 6.935 1.00 0.00 S ATOM 0 H CYS A 36 4.337 -0.200 4.160 1.00 0.00 H new ATOM 0 HA CYS A 36 3.111 -0.138 6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.195 1.873 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.761 1.757 5.676 1.00 0.00 H new ATOM 514 N PRO A 37 0.869 -1.000 6.042 1.00 0.00 N ATOM 515 CA PRO A 37 -0.292 -1.755 5.604 1.00 0.00 C ATOM 516 C PRO A 37 -1.188 -0.909 4.698 1.00 0.00 C ATOM 517 O PRO A 37 -1.312 0.300 4.896 1.00 0.00 O ATOM 518 CB PRO A 37 -0.984 -2.189 6.886 1.00 0.00 C ATOM 519 CG PRO A 37 -0.452 -1.274 7.977 1.00 0.00 C ATOM 520 CD PRO A 37 0.777 -0.565 7.433 1.00 0.00 C ATOM 0 HA PRO A 37 -0.026 -2.620 4.997 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.067 -2.100 6.795 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.768 -3.233 7.112 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.211 -0.550 8.271 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.198 -1.849 8.867 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.673 0.518 7.504 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.672 -0.837 7.993 1.00 0.00 H new ATOM 528 N LEU A 38 -1.789 -1.574 3.724 1.00 0.00 N ATOM 529 CA LEU A 38 -2.669 -0.898 2.786 1.00 0.00 C ATOM 530 C LEU A 38 -3.959 -1.706 2.630 1.00 0.00 C ATOM 531 O LEU A 38 -4.255 -2.207 1.545 1.00 0.00 O ATOM 532 CB LEU A 38 -1.945 -0.636 1.465 1.00 0.00 C ATOM 533 CG LEU A 38 -0.558 0.002 1.575 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.542 -1.033 1.333 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.430 1.205 0.638 1.00 0.00 C ATOM 0 H LEU A 38 -1.684 -2.576 3.563 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.951 0.083 3.168 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.847 -1.583 0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.573 0.010 0.851 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.433 0.373 2.592 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.517 -0.554 1.417 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.463 -1.828 2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.430 -1.456 0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.565 1.639 0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.585 0.882 -0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.179 1.952 0.901 1.00 0.00 H new ATOM 547 N TYR A 39 -4.692 -1.810 3.728 1.00 0.00 N ATOM 548 CA TYR A 39 -5.943 -2.548 3.727 1.00 0.00 C ATOM 549 C TYR A 39 -7.011 -1.821 4.548 1.00 0.00 C ATOM 550 O TYR A 39 -6.692 -0.944 5.348 1.00 0.00 O ATOM 551 CB TYR A 39 -5.638 -3.894 4.386 1.00 0.00 C ATOM 552 CG TYR A 39 -5.953 -5.105 3.505 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.572 -5.111 2.180 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.620 -6.191 4.035 1.00 0.00 C ATOM 555 CE1 TYR A 39 -5.868 -6.250 1.349 1.00 0.00 C ATOM 556 CE2 TYR A 39 -6.915 -7.330 3.206 1.00 0.00 C ATOM 557 CZ TYR A 39 -6.525 -7.303 1.904 1.00 0.00 C ATOM 558 OH TYR A 39 -6.806 -8.379 1.120 1.00 0.00 O ATOM 0 H TYR A 39 -4.443 -1.395 4.626 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.324 -2.656 2.711 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.583 -3.922 4.660 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -6.210 -3.972 5.311 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -5.051 -4.261 1.765 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.921 -6.186 5.072 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.575 -6.267 0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.434 -8.187 3.609 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.277 -9.056 1.650 1.00 0.00 H new ATOM 568 N PRO A 40 -8.289 -2.225 4.314 1.00 0.00 N ATOM 569 CA PRO A 40 -9.404 -1.622 5.024 1.00 0.00 C ATOM 570 C PRO A 40 -9.473 -2.125 6.467 1.00 0.00 C ATOM 571 O PRO A 40 -9.460 -1.329 7.406 1.00 0.00 O ATOM 572 CB PRO A 40 -10.633 -1.990 4.208 1.00 0.00 C ATOM 573 CG PRO A 40 -10.220 -3.166 3.338 1.00 0.00 C ATOM 574 CD PRO A 40 -8.703 -3.261 3.374 1.00 0.00 C ATOM 0 HA PRO A 40 -9.310 -0.540 5.114 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.467 -2.258 4.857 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -10.962 -1.149 3.597 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.669 -4.089 3.705 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.570 -3.026 2.315 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.376 -4.247 3.703 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -8.272 -3.095 2.387 1.00 0.00 H new ATOM 582 N GLY A 41 -9.543 -3.441 6.599 1.00 0.00 N ATOM 583 CA GLY A 41 -9.613 -4.059 7.912 1.00 0.00 C ATOM 584 C GLY A 41 -11.038 -4.512 8.229 1.00 0.00 C ATOM 585 O GLY A 41 -11.253 -5.306 9.145 1.00 0.00 O ATOM 0 H GLY A 41 -9.553 -4.097 5.818 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.938 -4.914 7.952 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -9.276 -3.351 8.669 1.00 0.00 H new TER 589 GLY A 41