USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 452 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 27 CYS SG : rot -39:sc= 0.668 USER MOD Set 1.2: A 30 CYS SG : rot 46:sc= 1.5 USER MOD Set 1.3: A 33 CYS SG : rot -109:sc= 1.36 USER MOD Set 1.4: A 49 CYS SG : rot 28:sc= 0.947 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 2.16 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= 0.628 USER MOD Set 2.3: A 21 CYS SG : rot 140:sc= 1.04 USER MOD Set 2.4: A 54 CYS SG : rot 40:sc= 0.201 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 95:sc= -0.102 USER MOD Single : A 7 GLN : amide:sc= -0.767 X(o=-0.77,f=-0.48) USER MOD Single : A 9 MET CE :methyl -169:sc=-0.000407 (180deg=-0.158) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0588) USER MOD Single : A 22 GLN : amide:sc= 1.01 K(o=1,f=-0.48) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 78:sc= 1.22 USER MOD Single : A 36 GLN : amide:sc= -0.165 X(o=-0.16,f=-0.32) USER MOD Single : A 39 HIS : no HE2:sc= 1.18 K(o=1.2,f=-4.6!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 113:sc= -4.11! USER MOD Single : A 48 LYS NZ :NH3+ 177:sc= 0.00396 (180deg=0.0036) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.400 -4.557 -17.218 1.00 17.98 N ATOM 2 CA GLY A 1 -15.751 -5.157 -17.141 1.00 17.73 C ATOM 3 C GLY A 1 -16.835 -4.121 -17.348 1.00 17.26 C ATOM 4 O GLY A 1 -16.761 -3.330 -18.288 1.00 17.17 O ATOM 0 H1 GLY A 1 -13.683 -5.296 -17.072 1.00 17.98 H new ATOM 0 H2 GLY A 1 -14.265 -4.124 -18.154 1.00 17.98 H new ATOM 0 H3 GLY A 1 -14.301 -3.828 -16.482 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -15.846 -5.939 -17.895 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -15.883 -5.633 -16.169 1.00 17.73 H new ATOM 10 N PRO A 2 -17.858 -4.094 -16.483 1.00 17.10 N ATOM 11 CA PRO A 2 -18.944 -3.116 -16.582 1.00 16.81 C ATOM 12 C PRO A 2 -18.489 -1.710 -16.208 1.00 16.40 C ATOM 13 O PRO A 2 -17.680 -1.530 -15.296 1.00 16.23 O ATOM 14 CB PRO A 2 -19.974 -3.623 -15.572 1.00 16.96 C ATOM 15 CG PRO A 2 -19.185 -4.403 -14.579 1.00 17.19 C ATOM 16 CD PRO A 2 -18.042 -5.014 -15.343 1.00 17.34 C ATOM 0 HA PRO A 2 -19.327 -3.036 -17.599 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -20.501 -2.796 -15.096 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -20.727 -4.245 -16.055 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -18.819 -3.759 -13.779 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -19.798 -5.174 -14.112 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -17.142 -5.081 -14.732 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -18.277 -6.025 -15.677 1.00 17.34 H new ATOM 24 N LEU A 3 -19.004 -0.716 -16.915 1.00 16.40 N ATOM 25 CA LEU A 3 -18.705 0.670 -16.598 1.00 16.19 C ATOM 26 C LEU A 3 -19.609 1.115 -15.455 1.00 15.68 C ATOM 27 O LEU A 3 -20.821 1.264 -15.631 1.00 15.79 O ATOM 28 CB LEU A 3 -18.910 1.560 -17.832 1.00 16.65 C ATOM 29 CG LEU A 3 -18.079 2.850 -17.879 1.00 17.01 C ATOM 30 CD1 LEU A 3 -18.320 3.579 -19.187 1.00 17.40 C ATOM 31 CD2 LEU A 3 -18.400 3.765 -16.705 1.00 17.47 C ATOM 0 H LEU A 3 -19.630 -0.844 -17.710 1.00 16.40 H new ATOM 0 HA LEU A 3 -17.662 0.762 -16.294 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -18.682 0.972 -18.721 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -19.965 1.829 -17.890 1.00 16.65 H new ATOM 0 HG LEU A 3 -17.028 2.572 -17.809 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -17.726 4.492 -19.209 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -18.031 2.938 -20.020 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -19.377 3.832 -19.273 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -17.793 4.668 -16.771 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -19.456 4.034 -16.732 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -18.181 3.248 -15.771 1.00 17.47 H new ATOM 43 N GLY A 4 -19.021 1.303 -14.288 1.00 15.28 N ATOM 44 CA GLY A 4 -19.794 1.636 -13.115 1.00 14.93 C ATOM 45 C GLY A 4 -19.592 0.618 -12.018 1.00 14.11 C ATOM 46 O GLY A 4 -20.516 -0.105 -11.645 1.00 13.97 O ATOM 0 H GLY A 4 -18.016 1.230 -14.131 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -19.506 2.624 -12.755 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -20.851 1.688 -13.376 1.00 14.93 H new ATOM 50 N SER A 5 -18.368 0.539 -11.527 1.00 13.75 N ATOM 51 CA SER A 5 -18.018 -0.394 -10.471 1.00 13.10 C ATOM 52 C SER A 5 -17.201 0.313 -9.396 1.00 12.39 C ATOM 53 O SER A 5 -16.107 -0.126 -9.036 1.00 12.20 O ATOM 54 CB SER A 5 -17.226 -1.566 -11.057 1.00 13.37 C ATOM 55 OG SER A 5 -17.930 -2.166 -12.134 1.00 13.77 O ATOM 0 H SER A 5 -17.591 1.117 -11.848 1.00 13.75 H new ATOM 0 HA SER A 5 -18.931 -0.777 -10.016 1.00 13.10 H new ATOM 0 HB2 SER A 5 -16.254 -1.216 -11.403 1.00 13.37 H new ATOM 0 HB3 SER A 5 -17.040 -2.308 -10.281 1.00 13.37 H new ATOM 0 HG SER A 5 -17.617 -1.786 -12.981 1.00 13.77 H new ATOM 61 N GLU A 6 -17.731 1.419 -8.892 1.00 12.18 N ATOM 62 CA GLU A 6 -17.034 2.197 -7.880 1.00 11.72 C ATOM 63 C GLU A 6 -17.429 1.733 -6.483 1.00 10.78 C ATOM 64 O GLU A 6 -18.584 1.851 -6.072 1.00 10.60 O ATOM 65 CB GLU A 6 -17.302 3.700 -8.054 1.00 12.11 C ATOM 66 CG GLU A 6 -18.775 4.071 -8.120 1.00 12.47 C ATOM 67 CD GLU A 6 -18.994 5.569 -8.197 1.00 12.75 C ATOM 68 OE1 GLU A 6 -18.921 6.130 -9.312 1.00 12.98 O ATOM 69 OE2 GLU A 6 -19.239 6.194 -7.146 1.00 12.91 O ATOM 0 H GLU A 6 -18.638 1.796 -9.167 1.00 12.18 H new ATOM 0 HA GLU A 6 -15.964 2.034 -8.006 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -16.841 4.237 -7.225 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -16.813 4.041 -8.966 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -19.227 3.596 -8.991 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -19.285 3.677 -7.241 1.00 12.47 H new ATOM 76 N GLN A 7 -16.462 1.195 -5.758 1.00 10.39 N ATOM 77 CA GLN A 7 -16.700 0.703 -4.414 1.00 9.65 C ATOM 78 C GLN A 7 -16.341 1.795 -3.409 1.00 9.04 C ATOM 79 O GLN A 7 -15.545 1.591 -2.492 1.00 9.07 O ATOM 80 CB GLN A 7 -15.882 -0.571 -4.170 1.00 9.91 C ATOM 81 CG GLN A 7 -16.387 -1.415 -3.012 1.00 10.36 C ATOM 82 CD GLN A 7 -17.863 -1.746 -3.138 1.00 10.71 C ATOM 83 OE1 GLN A 7 -18.238 -2.737 -3.764 1.00 10.95 O ATOM 84 NE2 GLN A 7 -18.710 -0.931 -2.532 1.00 10.97 N ATOM 0 H GLN A 7 -15.500 1.088 -6.081 1.00 10.39 H new ATOM 0 HA GLN A 7 -17.753 0.451 -4.291 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -15.889 -1.175 -5.077 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -14.845 -0.294 -3.980 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -15.813 -2.340 -2.963 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -16.215 -0.883 -2.076 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -18.361 -0.119 -2.023 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -19.713 -1.114 -2.574 1.00 10.97 H new ATOM 93 N ARG A 8 -16.951 2.956 -3.608 1.00 8.75 N ATOM 94 CA ARG A 8 -16.660 4.155 -2.832 1.00 8.41 C ATOM 95 C ARG A 8 -16.887 3.938 -1.337 1.00 7.82 C ATOM 96 O ARG A 8 -17.822 3.241 -0.937 1.00 7.93 O ATOM 97 CB ARG A 8 -17.531 5.306 -3.338 1.00 8.81 C ATOM 98 CG ARG A 8 -19.022 5.014 -3.259 1.00 9.15 C ATOM 99 CD ARG A 8 -19.839 6.014 -4.056 1.00 9.67 C ATOM 100 NE ARG A 8 -21.273 5.779 -3.908 1.00 10.26 N ATOM 101 CZ ARG A 8 -22.143 5.759 -4.916 1.00 10.93 C ATOM 102 NH1 ARG A 8 -21.730 5.932 -6.167 1.00 11.11 N ATOM 103 NH2 ARG A 8 -23.430 5.553 -4.671 1.00 11.60 N ATOM 0 H ARG A 8 -17.669 3.094 -4.320 1.00 8.75 H new ATOM 0 HA ARG A 8 -15.606 4.399 -2.965 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -17.312 6.201 -2.756 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -17.265 5.526 -4.372 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -19.215 4.008 -3.632 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -19.341 5.034 -2.217 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -19.600 7.025 -3.726 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -19.566 5.950 -5.109 1.00 9.67 H new ATOM 0 HE ARG A 8 -21.633 5.619 -2.967 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -20.740 6.082 -6.361 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -22.403 5.915 -6.933 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -23.750 5.411 -3.713 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -24.099 5.537 -5.440 1.00 11.60 H new ATOM 117 N MET A 9 -16.018 4.546 -0.528 1.00 7.48 N ATOM 118 CA MET A 9 -16.086 4.456 0.932 1.00 7.21 C ATOM 119 C MET A 9 -15.977 3.000 1.380 1.00 6.19 C ATOM 120 O MET A 9 -16.979 2.336 1.642 1.00 6.29 O ATOM 121 CB MET A 9 -17.379 5.094 1.462 1.00 8.00 C ATOM 122 CG MET A 9 -17.605 6.519 0.971 1.00 8.69 C ATOM 123 SD MET A 9 -16.245 7.637 1.368 1.00 9.57 S ATOM 124 CE MET A 9 -16.364 7.707 3.154 1.00 10.21 C ATOM 0 H MET A 9 -15.244 5.117 -0.868 1.00 7.48 H new ATOM 0 HA MET A 9 -15.245 5.010 1.349 1.00 7.21 H new ATOM 0 HB2 MET A 9 -18.227 4.477 1.163 1.00 8.00 H new ATOM 0 HB3 MET A 9 -17.353 5.094 2.552 1.00 8.00 H new ATOM 0 HG2 MET A 9 -17.750 6.505 -0.109 1.00 8.69 H new ATOM 0 HG3 MET A 9 -18.524 6.906 1.411 1.00 8.69 H new ATOM 0 HE1 MET A 9 -15.722 8.503 3.530 1.00 10.21 H new ATOM 0 HE2 MET A 9 -17.396 7.906 3.442 1.00 10.21 H new ATOM 0 HE3 MET A 9 -16.046 6.754 3.577 1.00 10.21 H new ATOM 134 N PHE A 10 -14.744 2.514 1.470 1.00 5.50 N ATOM 135 CA PHE A 10 -14.488 1.105 1.755 1.00 4.63 C ATOM 136 C PHE A 10 -14.661 0.784 3.236 1.00 4.67 C ATOM 137 O PHE A 10 -14.766 -0.387 3.605 1.00 4.98 O ATOM 138 CB PHE A 10 -13.068 0.722 1.326 1.00 4.51 C ATOM 139 CG PHE A 10 -12.825 0.768 -0.158 1.00 4.90 C ATOM 140 CD1 PHE A 10 -12.494 1.957 -0.788 1.00 5.06 C ATOM 141 CD2 PHE A 10 -12.909 -0.387 -0.918 1.00 5.56 C ATOM 142 CE1 PHE A 10 -12.255 1.994 -2.147 1.00 5.85 C ATOM 143 CE2 PHE A 10 -12.672 -0.357 -2.278 1.00 6.28 C ATOM 144 CZ PHE A 10 -12.344 0.835 -2.894 1.00 6.41 C ATOM 0 H PHE A 10 -13.902 3.077 1.349 1.00 5.50 H new ATOM 0 HA PHE A 10 -15.218 0.528 1.188 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -12.362 1.392 1.817 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -12.854 -0.285 1.684 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -12.422 2.866 -0.209 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -13.163 -1.322 -0.441 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -11.999 2.928 -2.626 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -12.743 -1.264 -2.859 1.00 6.28 H new ATOM 0 HZ PHE A 10 -12.157 0.861 -3.957 1.00 6.41 H new ATOM 154 N LYS A 11 -14.680 1.829 4.073 1.00 4.87 N ATOM 155 CA LYS A 11 -14.736 1.689 5.539 1.00 5.41 C ATOM 156 C LYS A 11 -13.430 1.122 6.096 1.00 5.00 C ATOM 157 O LYS A 11 -13.209 1.123 7.308 1.00 5.52 O ATOM 158 CB LYS A 11 -15.917 0.812 5.977 1.00 6.37 C ATOM 159 CG LYS A 11 -17.282 1.390 5.633 1.00 7.03 C ATOM 160 CD LYS A 11 -17.589 2.637 6.448 1.00 8.06 C ATOM 161 CE LYS A 11 -18.922 3.251 6.049 1.00 8.85 C ATOM 162 NZ LYS A 11 -20.068 2.361 6.372 1.00 9.52 N ATOM 0 H LYS A 11 -14.657 2.798 3.755 1.00 4.87 H new ATOM 0 HA LYS A 11 -14.881 2.690 5.946 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -15.821 -0.168 5.509 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -15.861 0.658 7.055 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -17.317 1.632 4.571 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -18.051 0.639 5.814 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -17.607 2.385 7.508 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -16.794 3.369 6.308 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -19.049 4.205 6.561 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -18.918 3.462 4.980 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -20.960 2.871 6.210 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -20.035 1.518 5.764 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -20.012 2.071 7.369 1.00 9.52 H new ATOM 176 N ARG A 12 -12.570 0.657 5.201 1.00 4.45 N ATOM 177 CA ARG A 12 -11.276 0.097 5.556 1.00 4.48 C ATOM 178 C ARG A 12 -10.300 0.374 4.423 1.00 3.77 C ATOM 179 O ARG A 12 -10.690 0.957 3.414 1.00 4.21 O ATOM 180 CB ARG A 12 -11.368 -1.420 5.780 1.00 5.12 C ATOM 181 CG ARG A 12 -12.263 -1.838 6.937 1.00 5.85 C ATOM 182 CD ARG A 12 -12.237 -3.345 7.141 1.00 6.62 C ATOM 183 NE ARG A 12 -10.915 -3.820 7.554 1.00 7.28 N ATOM 184 CZ ARG A 12 -10.367 -4.962 7.142 1.00 8.13 C ATOM 185 NH1 ARG A 12 -11.023 -5.756 6.306 1.00 8.44 N ATOM 186 NH2 ARG A 12 -9.161 -5.309 7.570 1.00 8.89 N ATOM 0 H ARG A 12 -12.754 0.658 4.198 1.00 4.45 H new ATOM 0 HA ARG A 12 -10.937 0.559 6.483 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -11.736 -1.887 4.866 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -10.365 -1.809 5.955 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -11.937 -1.340 7.850 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -13.285 -1.513 6.744 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -12.974 -3.621 7.895 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -12.528 -3.841 6.215 1.00 6.62 H new ATOM 0 HE ARG A 12 -10.379 -3.239 8.199 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -11.952 -5.493 5.976 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -10.599 -6.629 5.994 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -8.654 -4.702 8.214 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -8.740 -6.183 7.255 1.00 8.89 H new ATOM 200 N VAL A 13 -9.049 -0.047 4.606 1.00 3.08 N ATOM 201 CA VAL A 13 -7.999 0.023 3.576 1.00 2.79 C ATOM 202 C VAL A 13 -7.902 1.413 2.915 1.00 2.20 C ATOM 203 O VAL A 13 -8.243 2.430 3.530 1.00 2.68 O ATOM 204 CB VAL A 13 -8.145 -1.110 2.511 1.00 3.52 C ATOM 205 CG1 VAL A 13 -8.241 -2.467 3.193 1.00 4.24 C ATOM 206 CG2 VAL A 13 -9.339 -0.898 1.581 1.00 4.07 C ATOM 0 H VAL A 13 -8.726 -0.453 5.484 1.00 3.08 H new ATOM 0 HA VAL A 13 -7.056 -0.140 4.097 1.00 2.79 H new ATOM 0 HB VAL A 13 -7.250 -1.077 1.890 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -8.342 -3.247 2.438 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -7.339 -2.644 3.779 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -9.110 -2.483 3.851 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -9.390 -1.716 0.862 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -10.257 -0.873 2.168 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -9.222 0.046 1.049 1.00 4.07 H new ATOM 216 N GLY A 14 -7.400 1.462 1.683 1.00 1.80 N ATOM 217 CA GLY A 14 -7.175 2.728 1.022 1.00 1.77 C ATOM 218 C GLY A 14 -8.421 3.319 0.388 1.00 1.79 C ATOM 219 O GLY A 14 -9.384 2.613 0.100 1.00 2.15 O ATOM 0 H GLY A 14 -7.146 0.642 1.133 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -6.775 3.439 1.745 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.415 2.595 0.252 1.00 1.77 H new ATOM 223 N CYS A 15 -8.376 4.630 0.174 1.00 1.51 N ATOM 224 CA CYS A 15 -9.473 5.378 -0.440 1.00 1.58 C ATOM 225 C CYS A 15 -9.819 4.889 -1.855 1.00 1.54 C ATOM 226 O CYS A 15 -10.964 4.983 -2.285 1.00 1.81 O ATOM 227 CB CYS A 15 -9.098 6.860 -0.506 1.00 1.49 C ATOM 228 SG CYS A 15 -7.764 7.237 -1.678 1.00 1.54 S ATOM 0 H CYS A 15 -7.574 5.209 0.422 1.00 1.51 H new ATOM 0 HA CYS A 15 -10.353 5.219 0.183 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.982 7.435 -0.781 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.798 7.192 0.488 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.521 8.514 -1.663 1.00 1.54 H new ATOM 233 N GLY A 16 -8.825 4.380 -2.576 1.00 1.34 N ATOM 234 CA GLY A 16 -9.036 3.975 -3.956 1.00 1.36 C ATOM 235 C GLY A 16 -8.835 5.108 -4.952 1.00 1.23 C ATOM 236 O GLY A 16 -8.872 4.884 -6.162 1.00 1.31 O ATOM 0 H GLY A 16 -7.876 4.240 -2.230 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.351 3.162 -4.198 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.047 3.582 -4.062 1.00 1.36 H new ATOM 240 N GLU A 17 -8.603 6.320 -4.454 1.00 1.13 N ATOM 241 CA GLU A 17 -8.472 7.486 -5.328 1.00 1.11 C ATOM 242 C GLU A 17 -7.041 8.029 -5.372 1.00 0.93 C ATOM 243 O GLU A 17 -6.592 8.501 -6.411 1.00 0.95 O ATOM 244 CB GLU A 17 -9.413 8.599 -4.871 1.00 1.32 C ATOM 245 CG GLU A 17 -10.880 8.211 -4.883 1.00 1.55 C ATOM 246 CD GLU A 17 -11.776 9.356 -4.462 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.938 9.574 -3.242 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.320 10.043 -5.345 1.00 2.12 O ATOM 0 H GLU A 17 -8.502 6.521 -3.459 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.737 7.155 -6.332 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.136 8.903 -3.861 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.272 9.467 -5.515 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.159 7.882 -5.884 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.036 7.365 -4.214 1.00 1.55 H new ATOM 255 N CYS A 18 -6.324 7.954 -4.257 1.00 0.84 N ATOM 256 CA CYS A 18 -5.007 8.593 -4.162 1.00 0.76 C ATOM 257 C CYS A 18 -3.934 7.792 -4.894 1.00 0.59 C ATOM 258 O CYS A 18 -4.159 6.633 -5.253 1.00 0.55 O ATOM 259 CB CYS A 18 -4.587 8.767 -2.700 1.00 0.84 C ATOM 260 SG CYS A 18 -4.033 7.240 -1.902 1.00 1.26 S ATOM 0 H CYS A 18 -6.623 7.465 -3.413 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.099 9.570 -4.636 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.784 9.502 -2.649 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.428 9.173 -2.138 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.896 6.294 -2.128 1.00 1.26 H new ATOM 265 N ALA A 19 -2.774 8.419 -5.099 1.00 0.62 N ATOM 266 CA ALA A 19 -1.646 7.795 -5.787 1.00 0.59 C ATOM 267 C ALA A 19 -1.356 6.404 -5.244 1.00 0.46 C ATOM 268 O ALA A 19 -1.355 5.432 -5.989 1.00 0.49 O ATOM 269 CB ALA A 19 -0.409 8.669 -5.666 1.00 0.74 C ATOM 0 H ALA A 19 -2.592 9.374 -4.792 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.916 7.693 -6.838 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.425 8.193 -6.183 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.606 9.643 -6.115 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.157 8.799 -4.614 1.00 0.74 H new ATOM 275 N ALA A 20 -1.137 6.321 -3.935 1.00 0.37 N ATOM 276 CA ALA A 20 -0.804 5.062 -3.272 1.00 0.32 C ATOM 277 C ALA A 20 -1.826 3.961 -3.561 1.00 0.29 C ATOM 278 O ALA A 20 -1.494 2.776 -3.569 1.00 0.35 O ATOM 279 CB ALA A 20 -0.694 5.288 -1.775 1.00 0.36 C ATOM 0 H ALA A 20 -1.185 7.121 -3.305 1.00 0.37 H new ATOM 0 HA ALA A 20 0.152 4.724 -3.671 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.446 4.348 -1.282 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.088 6.021 -1.574 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.645 5.658 -1.392 1.00 0.36 H new ATOM 285 N CYS A 21 -3.071 4.357 -3.775 1.00 0.32 N ATOM 286 CA CYS A 21 -4.124 3.408 -4.102 1.00 0.42 C ATOM 287 C CYS A 21 -4.042 2.960 -5.563 1.00 0.47 C ATOM 288 O CYS A 21 -4.479 1.862 -5.914 1.00 0.59 O ATOM 289 CB CYS A 21 -5.492 4.011 -3.791 1.00 0.53 C ATOM 290 SG CYS A 21 -5.913 3.981 -2.032 1.00 0.64 S ATOM 0 H CYS A 21 -3.377 5.329 -3.728 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.985 2.521 -3.484 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.514 5.042 -4.144 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.255 3.467 -4.348 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.496 5.096 -1.706 1.00 0.64 H new ATOM 295 N GLN A 22 -3.477 3.815 -6.406 1.00 0.49 N ATOM 296 CA GLN A 22 -3.312 3.508 -7.820 1.00 0.62 C ATOM 297 C GLN A 22 -2.007 2.750 -8.045 1.00 0.56 C ATOM 298 O GLN A 22 -1.895 1.943 -8.968 1.00 0.63 O ATOM 299 CB GLN A 22 -3.332 4.795 -8.647 1.00 0.78 C ATOM 300 CG GLN A 22 -4.626 5.580 -8.508 1.00 0.91 C ATOM 301 CD GLN A 22 -4.610 6.887 -9.277 1.00 1.45 C ATOM 302 OE1 GLN A 22 -3.954 7.010 -10.312 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.330 7.876 -8.777 1.00 1.87 N ATOM 0 H GLN A 22 -3.124 4.732 -6.132 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.140 2.877 -8.142 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.498 5.427 -8.343 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.177 4.546 -9.697 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.456 4.967 -8.860 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.808 5.787 -7.453 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.861 7.736 -7.917 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.355 8.779 -9.251 1.00 1.87 H new ATOM 312 N VAL A 23 -1.028 3.014 -7.191 1.00 0.48 N ATOM 313 CA VAL A 23 0.236 2.295 -7.219 1.00 0.48 C ATOM 314 C VAL A 23 0.017 0.879 -6.695 1.00 0.49 C ATOM 315 O VAL A 23 -0.669 0.689 -5.693 1.00 0.85 O ATOM 316 CB VAL A 23 1.302 3.005 -6.352 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.639 2.288 -6.429 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.459 4.459 -6.767 1.00 0.55 C ATOM 0 H VAL A 23 -1.087 3.728 -6.465 1.00 0.48 H new ATOM 0 HA VAL A 23 0.596 2.267 -8.247 1.00 0.48 H new ATOM 0 HB VAL A 23 0.958 2.975 -5.318 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.368 2.810 -5.810 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.524 1.265 -6.070 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.985 2.274 -7.462 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.214 4.936 -6.142 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.768 4.508 -7.811 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.508 4.977 -6.645 1.00 0.55 H new ATOM 328 N THR A 24 0.564 -0.110 -7.382 1.00 0.51 N ATOM 329 CA THR A 24 0.345 -1.497 -7.004 1.00 0.58 C ATOM 330 C THR A 24 1.596 -2.127 -6.397 1.00 0.54 C ATOM 331 O THR A 24 1.505 -2.986 -5.518 1.00 0.65 O ATOM 332 CB THR A 24 -0.122 -2.328 -8.213 1.00 0.73 C ATOM 333 OG1 THR A 24 0.760 -2.125 -9.326 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.541 -1.944 -8.608 1.00 1.29 C ATOM 0 H THR A 24 1.160 0.020 -8.200 1.00 0.51 H new ATOM 0 HA THR A 24 -0.437 -1.499 -6.245 1.00 0.58 H new ATOM 0 HB THR A 24 -0.106 -3.381 -7.931 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.454 -2.660 -10.088 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.855 -2.541 -9.464 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.214 -2.128 -7.771 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.572 -0.887 -8.872 1.00 1.29 H new ATOM 342 N GLU A 25 2.760 -1.692 -6.853 1.00 0.52 N ATOM 343 CA GLU A 25 4.021 -2.244 -6.374 1.00 0.58 C ATOM 344 C GLU A 25 4.952 -1.145 -5.896 1.00 0.53 C ATOM 345 O GLU A 25 4.543 -0.002 -5.706 1.00 0.61 O ATOM 346 CB GLU A 25 4.714 -3.053 -7.472 1.00 0.75 C ATOM 347 CG GLU A 25 3.957 -4.294 -7.905 1.00 0.99 C ATOM 348 CD GLU A 25 4.729 -5.099 -8.926 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.537 -5.962 -8.524 1.00 1.72 O ATOM 350 OE2 GLU A 25 4.553 -4.857 -10.137 1.00 1.88 O ATOM 0 H GLU A 25 2.860 -0.958 -7.554 1.00 0.52 H new ATOM 0 HA GLU A 25 3.790 -2.902 -5.536 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.863 -2.411 -8.340 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.702 -3.349 -7.120 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.751 -4.916 -7.034 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.994 -4.004 -8.325 1.00 0.99 H new ATOM 357 N ASP A 26 6.198 -1.515 -5.677 1.00 0.52 N ATOM 358 CA ASP A 26 7.239 -0.561 -5.331 1.00 0.58 C ATOM 359 C ASP A 26 7.430 0.448 -6.462 1.00 0.47 C ATOM 360 O ASP A 26 7.749 0.086 -7.590 1.00 0.51 O ATOM 361 CB ASP A 26 8.557 -1.289 -5.034 1.00 0.76 C ATOM 362 CG ASP A 26 9.026 -2.161 -6.184 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.510 -3.290 -6.334 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.914 -1.719 -6.946 1.00 1.08 O ATOM 0 H ASP A 26 6.519 -2.481 -5.733 1.00 0.52 H new ATOM 0 HA ASP A 26 6.933 -0.023 -4.434 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.328 -0.553 -4.805 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.432 -1.907 -4.145 1.00 0.76 H new ATOM 369 N CYS A 27 7.179 1.716 -6.150 1.00 0.45 N ATOM 370 CA CYS A 27 7.305 2.791 -7.124 1.00 0.51 C ATOM 371 C CYS A 27 8.738 2.928 -7.645 1.00 0.52 C ATOM 372 O CYS A 27 8.965 3.416 -8.751 1.00 0.64 O ATOM 373 CB CYS A 27 6.858 4.116 -6.507 1.00 0.60 C ATOM 374 SG CYS A 27 8.090 4.869 -5.418 1.00 0.99 S ATOM 0 H CYS A 27 6.885 2.024 -5.223 1.00 0.45 H new ATOM 0 HA CYS A 27 6.663 2.540 -7.968 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.619 4.816 -7.308 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.940 3.951 -5.942 1.00 0.60 H new ATOM 0 HG CYS A 27 8.680 3.942 -4.724 1.00 0.99 H new ATOM 379 N GLY A 28 9.703 2.502 -6.830 1.00 0.47 N ATOM 380 CA GLY A 28 11.097 2.613 -7.207 1.00 0.61 C ATOM 381 C GLY A 28 11.699 3.969 -6.875 1.00 0.70 C ATOM 382 O GLY A 28 12.796 4.289 -7.335 1.00 0.88 O ATOM 0 H GLY A 28 9.540 2.082 -5.915 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.667 1.835 -6.700 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.193 2.432 -8.278 1.00 0.61 H new ATOM 386 N ALA A 29 10.994 4.765 -6.071 1.00 0.65 N ATOM 387 CA ALA A 29 11.472 6.101 -5.721 1.00 0.81 C ATOM 388 C ALA A 29 11.522 6.359 -4.206 1.00 0.73 C ATOM 389 O ALA A 29 11.796 7.484 -3.786 1.00 0.96 O ATOM 390 CB ALA A 29 10.611 7.154 -6.400 1.00 1.05 C ATOM 0 H ALA A 29 10.099 4.511 -5.654 1.00 0.65 H new ATOM 0 HA ALA A 29 12.500 6.165 -6.078 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.973 8.147 -6.134 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.664 7.026 -7.481 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.577 7.045 -6.072 1.00 1.05 H new ATOM 396 N CYS A 30 11.264 5.349 -3.375 1.00 0.53 N ATOM 397 CA CYS A 30 11.394 5.542 -1.929 1.00 0.54 C ATOM 398 C CYS A 30 12.673 4.889 -1.447 1.00 0.47 C ATOM 399 O CYS A 30 12.985 3.776 -1.856 1.00 0.45 O ATOM 400 CB CYS A 30 10.236 4.917 -1.151 1.00 0.67 C ATOM 401 SG CYS A 30 8.591 5.296 -1.764 1.00 0.78 S ATOM 0 H CYS A 30 10.972 4.416 -3.665 1.00 0.53 H new ATOM 0 HA CYS A 30 11.396 6.617 -1.752 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.364 3.835 -1.153 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.301 5.244 -0.113 1.00 0.67 H new ATOM 0 HG CYS A 30 8.565 5.149 -3.055 1.00 0.78 H new ATOM 406 N SER A 31 13.387 5.568 -0.560 1.00 0.63 N ATOM 407 CA SER A 31 14.543 4.981 0.104 1.00 0.74 C ATOM 408 C SER A 31 14.163 3.631 0.722 1.00 0.66 C ATOM 409 O SER A 31 14.997 2.741 0.879 1.00 0.74 O ATOM 410 CB SER A 31 15.062 5.940 1.183 1.00 1.00 C ATOM 411 OG SER A 31 16.267 5.469 1.763 1.00 1.64 O ATOM 0 H SER A 31 13.185 6.529 -0.283 1.00 0.63 H new ATOM 0 HA SER A 31 15.334 4.815 -0.628 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.228 6.925 0.746 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.306 6.059 1.959 1.00 1.00 H new ATOM 0 HG SER A 31 16.572 6.103 2.445 1.00 1.64 H new ATOM 417 N THR A 32 12.880 3.495 1.050 1.00 0.59 N ATOM 418 CA THR A 32 12.350 2.282 1.643 1.00 0.62 C ATOM 419 C THR A 32 12.085 1.189 0.592 1.00 0.56 C ATOM 420 O THR A 32 12.595 0.076 0.711 1.00 0.69 O ATOM 421 CB THR A 32 11.052 2.600 2.403 1.00 0.69 C ATOM 422 OG1 THR A 32 11.214 3.824 3.132 1.00 1.07 O ATOM 423 CG2 THR A 32 10.697 1.481 3.367 1.00 0.90 C ATOM 0 H THR A 32 12.183 4.226 0.910 1.00 0.59 H new ATOM 0 HA THR A 32 13.102 1.898 2.332 1.00 0.62 H new ATOM 0 HB THR A 32 10.244 2.700 1.678 1.00 0.69 H new ATOM 0 HG1 THR A 32 11.128 4.584 2.519 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.775 1.731 3.892 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.558 0.553 2.812 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.503 1.354 4.090 1.00 0.90 H new ATOM 431 N CYS A 33 11.293 1.499 -0.445 1.00 0.43 N ATOM 432 CA CYS A 33 10.915 0.481 -1.429 1.00 0.53 C ATOM 433 C CYS A 33 12.101 0.058 -2.302 1.00 0.58 C ATOM 434 O CYS A 33 12.010 -0.914 -3.046 1.00 0.70 O ATOM 435 CB CYS A 33 9.710 0.925 -2.292 1.00 0.63 C ATOM 436 SG CYS A 33 9.977 2.314 -3.429 1.00 0.62 S ATOM 0 H CYS A 33 10.910 2.428 -0.620 1.00 0.43 H new ATOM 0 HA CYS A 33 10.600 -0.395 -0.862 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.378 0.067 -2.877 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.892 1.189 -1.621 1.00 0.63 H new ATOM 0 HG CYS A 33 9.343 3.361 -2.991 1.00 0.62 H new ATOM 441 N LEU A 34 13.213 0.778 -2.196 1.00 0.55 N ATOM 442 CA LEU A 34 14.423 0.447 -2.949 1.00 0.69 C ATOM 443 C LEU A 34 15.197 -0.702 -2.308 1.00 0.81 C ATOM 444 O LEU A 34 16.155 -1.213 -2.892 1.00 0.97 O ATOM 445 CB LEU A 34 15.325 1.678 -3.085 1.00 0.69 C ATOM 446 CG LEU A 34 15.089 2.534 -4.334 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.611 2.775 -4.561 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.817 3.860 -4.211 1.00 1.14 C ATOM 0 H LEU A 34 13.304 1.597 -1.595 1.00 0.55 H new ATOM 0 HA LEU A 34 14.108 0.122 -3.941 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.189 2.306 -2.204 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.364 1.348 -3.083 1.00 0.69 H new ATOM 0 HG LEU A 34 15.482 1.989 -5.192 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.475 3.385 -5.454 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.103 1.820 -4.693 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.190 3.294 -3.700 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.640 4.457 -5.106 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.449 4.398 -3.337 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.886 3.679 -4.101 1.00 1.14 H new ATOM 460 N LEU A 35 14.783 -1.117 -1.118 1.00 0.82 N ATOM 461 CA LEU A 35 15.474 -2.190 -0.411 1.00 1.01 C ATOM 462 C LEU A 35 15.114 -3.553 -0.991 1.00 1.17 C ATOM 463 O LEU A 35 15.888 -4.504 -0.893 1.00 1.41 O ATOM 464 CB LEU A 35 15.147 -2.152 1.083 1.00 1.08 C ATOM 465 CG LEU A 35 15.632 -0.903 1.821 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.198 -0.948 3.277 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.146 -0.778 1.720 1.00 1.20 C ATOM 0 H LEU A 35 13.978 -0.731 -0.624 1.00 0.82 H new ATOM 0 HA LEU A 35 16.545 -2.035 -0.540 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.067 -2.231 1.205 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.586 -3.029 1.558 1.00 1.08 H new ATOM 0 HG LEU A 35 15.183 -0.027 1.352 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.550 -0.053 3.789 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.110 -0.993 3.331 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.622 -1.831 3.756 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.473 0.116 2.251 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.614 -1.656 2.165 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.436 -0.704 0.672 1.00 1.20 H new ATOM 479 N GLN A 36 13.928 -3.618 -1.601 1.00 1.26 N ATOM 480 CA GLN A 36 13.435 -4.819 -2.282 1.00 1.49 C ATOM 481 C GLN A 36 13.374 -6.028 -1.361 1.00 1.78 C ATOM 482 O GLN A 36 13.433 -7.171 -1.812 1.00 2.13 O ATOM 483 CB GLN A 36 14.288 -5.134 -3.515 1.00 1.87 C ATOM 484 CG GLN A 36 14.169 -4.092 -4.614 1.00 2.28 C ATOM 485 CD GLN A 36 12.770 -4.016 -5.194 1.00 2.96 C ATOM 486 OE1 GLN A 36 11.917 -3.281 -4.700 1.00 3.43 O ATOM 487 NE2 GLN A 36 12.527 -4.765 -6.256 1.00 3.64 N ATOM 0 H GLN A 36 13.278 -2.833 -1.637 1.00 1.26 H new ATOM 0 HA GLN A 36 12.415 -4.602 -2.599 1.00 1.49 H new ATOM 0 HB2 GLN A 36 15.332 -5.216 -3.214 1.00 1.87 H new ATOM 0 HB3 GLN A 36 13.994 -6.105 -3.912 1.00 1.87 H new ATOM 0 HG2 GLN A 36 14.447 -3.116 -4.216 1.00 2.28 H new ATOM 0 HG3 GLN A 36 14.876 -4.326 -5.410 1.00 2.28 H new ATOM 0 HE21 GLN A 36 13.261 -5.362 -6.637 1.00 3.64 H new ATOM 0 HE22 GLN A 36 11.606 -4.745 -6.694 1.00 3.64 H new ATOM 496 N LEU A 37 13.240 -5.770 -0.076 1.00 2.08 N ATOM 497 CA LEU A 37 13.113 -6.837 0.897 1.00 2.72 C ATOM 498 C LEU A 37 11.671 -7.320 0.939 1.00 2.85 C ATOM 499 O LEU A 37 10.741 -6.509 0.906 1.00 2.81 O ATOM 500 CB LEU A 37 13.569 -6.370 2.282 1.00 3.31 C ATOM 501 CG LEU A 37 15.057 -6.023 2.396 1.00 3.43 C ATOM 502 CD1 LEU A 37 15.409 -5.636 3.822 1.00 4.23 C ATOM 503 CD2 LEU A 37 15.919 -7.190 1.938 1.00 3.65 C ATOM 0 H LEU A 37 13.216 -4.830 0.320 1.00 2.08 H new ATOM 0 HA LEU A 37 13.756 -7.665 0.598 1.00 2.72 H new ATOM 0 HB2 LEU A 37 12.985 -5.493 2.563 1.00 3.31 H new ATOM 0 HB3 LEU A 37 13.338 -7.152 3.006 1.00 3.31 H new ATOM 0 HG LEU A 37 15.256 -5.171 1.746 1.00 3.43 H new ATOM 0 HD11 LEU A 37 16.470 -5.393 3.882 1.00 4.23 H new ATOM 0 HD12 LEU A 37 14.821 -4.768 4.119 1.00 4.23 H new ATOM 0 HD13 LEU A 37 15.189 -6.469 4.490 1.00 4.23 H new ATOM 0 HD21 LEU A 37 16.972 -6.922 2.027 1.00 3.65 H new ATOM 0 HD22 LEU A 37 15.712 -8.061 2.560 1.00 3.65 H new ATOM 0 HD23 LEU A 37 15.691 -7.424 0.898 1.00 3.65 H new ATOM 515 N PRO A 38 11.477 -8.648 0.995 1.00 3.26 N ATOM 516 CA PRO A 38 10.152 -9.274 0.942 1.00 3.56 C ATOM 517 C PRO A 38 9.206 -8.732 2.006 1.00 3.97 C ATOM 518 O PRO A 38 9.342 -9.034 3.190 1.00 4.36 O ATOM 519 CB PRO A 38 10.430 -10.764 1.181 1.00 4.10 C ATOM 520 CG PRO A 38 11.824 -10.828 1.710 1.00 4.28 C ATOM 521 CD PRO A 38 12.543 -9.651 1.124 1.00 3.69 C ATOM 0 HA PRO A 38 9.657 -9.073 -0.008 1.00 3.56 H new ATOM 0 HB2 PRO A 38 9.720 -11.187 1.892 1.00 4.10 H new ATOM 0 HB3 PRO A 38 10.334 -11.335 0.257 1.00 4.10 H new ATOM 0 HG2 PRO A 38 11.830 -10.786 2.799 1.00 4.28 H new ATOM 0 HG3 PRO A 38 12.307 -11.762 1.424 1.00 4.28 H new ATOM 0 HD2 PRO A 38 13.347 -9.305 1.773 1.00 3.69 H new ATOM 0 HD3 PRO A 38 12.992 -9.890 0.160 1.00 3.69 H new ATOM 529 N HIS A 39 8.249 -7.930 1.570 1.00 4.25 N ATOM 530 CA HIS A 39 7.269 -7.339 2.467 1.00 4.85 C ATOM 531 C HIS A 39 5.870 -7.811 2.095 1.00 4.99 C ATOM 532 O HIS A 39 4.940 -7.017 1.967 1.00 5.36 O ATOM 533 CB HIS A 39 7.364 -5.803 2.443 1.00 5.69 C ATOM 534 CG HIS A 39 7.371 -5.198 1.067 1.00 6.13 C ATOM 535 ND1 HIS A 39 8.510 -5.100 0.297 1.00 6.52 N ATOM 536 CD2 HIS A 39 6.379 -4.638 0.334 1.00 6.61 C ATOM 537 CE1 HIS A 39 8.220 -4.511 -0.845 1.00 7.15 C ATOM 538 NE2 HIS A 39 6.933 -4.221 -0.853 1.00 7.22 N ATOM 0 H HIS A 39 8.129 -7.671 0.591 1.00 4.25 H new ATOM 0 HA HIS A 39 7.482 -7.666 3.485 1.00 4.85 H new ATOM 0 HB2 HIS A 39 6.524 -5.391 3.002 1.00 5.69 H new ATOM 0 HB3 HIS A 39 8.273 -5.500 2.963 1.00 5.69 H new ATOM 0 HD1 HIS A 39 9.435 -5.432 0.570 1.00 6.52 H new ATOM 0 HD2 HIS A 39 5.345 -4.538 0.628 1.00 6.61 H new ATOM 0 HE1 HIS A 39 8.919 -4.301 -1.641 1.00 7.15 H new ATOM 547 N ASP A 40 5.741 -9.123 1.941 1.00 5.13 N ATOM 548 CA ASP A 40 4.515 -9.740 1.444 1.00 5.68 C ATOM 549 C ASP A 40 3.350 -9.560 2.413 1.00 6.06 C ATOM 550 O ASP A 40 2.231 -9.273 1.993 1.00 6.61 O ATOM 551 CB ASP A 40 4.740 -11.230 1.181 1.00 6.23 C ATOM 552 CG ASP A 40 5.867 -11.485 0.200 1.00 6.42 C ATOM 553 OD1 ASP A 40 5.611 -11.500 -1.023 1.00 6.75 O ATOM 554 OD2 ASP A 40 7.019 -11.666 0.649 1.00 6.54 O ATOM 0 H ASP A 40 6.482 -9.790 2.157 1.00 5.13 H new ATOM 0 HA ASP A 40 4.256 -9.237 0.512 1.00 5.68 H new ATOM 0 HB2 ASP A 40 4.962 -11.732 2.123 1.00 6.23 H new ATOM 0 HB3 ASP A 40 3.821 -11.670 0.795 1.00 6.23 H new ATOM 559 N VAL A 41 3.611 -9.727 3.703 1.00 6.04 N ATOM 560 CA VAL A 41 2.557 -9.618 4.712 1.00 6.55 C ATOM 561 C VAL A 41 2.527 -8.225 5.334 1.00 6.60 C ATOM 562 O VAL A 41 1.724 -7.953 6.232 1.00 6.87 O ATOM 563 CB VAL A 41 2.706 -10.676 5.829 1.00 6.94 C ATOM 564 CG1 VAL A 41 2.534 -12.078 5.265 1.00 7.39 C ATOM 565 CG2 VAL A 41 4.047 -10.547 6.535 1.00 7.00 C ATOM 0 H VAL A 41 4.536 -9.937 4.077 1.00 6.04 H new ATOM 0 HA VAL A 41 1.616 -9.800 4.192 1.00 6.55 H new ATOM 0 HB VAL A 41 1.921 -10.498 6.564 1.00 6.94 H new ATOM 0 HG11 VAL A 41 2.642 -12.809 6.067 1.00 7.39 H new ATOM 0 HG12 VAL A 41 1.544 -12.172 4.820 1.00 7.39 H new ATOM 0 HG13 VAL A 41 3.293 -12.260 4.504 1.00 7.39 H new ATOM 0 HG21 VAL A 41 4.122 -11.305 7.315 1.00 7.00 H new ATOM 0 HG22 VAL A 41 4.853 -10.687 5.814 1.00 7.00 H new ATOM 0 HG23 VAL A 41 4.129 -9.556 6.982 1.00 7.00 H new ATOM 575 N ALA A 42 3.421 -7.357 4.856 1.00 6.62 N ATOM 576 CA ALA A 42 3.491 -5.961 5.295 1.00 6.88 C ATOM 577 C ALA A 42 3.883 -5.839 6.769 1.00 6.52 C ATOM 578 O ALA A 42 3.687 -4.794 7.392 1.00 6.83 O ATOM 579 CB ALA A 42 2.169 -5.249 5.028 1.00 7.54 C ATOM 0 H ALA A 42 4.118 -7.602 4.153 1.00 6.62 H new ATOM 0 HA ALA A 42 4.275 -5.477 4.713 1.00 6.88 H new ATOM 0 HB1 ALA A 42 2.240 -4.213 5.361 1.00 7.54 H new ATOM 0 HB2 ALA A 42 1.952 -5.273 3.960 1.00 7.54 H new ATOM 0 HB3 ALA A 42 1.369 -5.751 5.572 1.00 7.54 H new ATOM 585 N SER A 43 4.451 -6.904 7.315 1.00 6.17 N ATOM 586 CA SER A 43 4.886 -6.921 8.704 1.00 6.07 C ATOM 587 C SER A 43 6.313 -7.453 8.794 1.00 5.48 C ATOM 588 O SER A 43 6.771 -8.160 7.892 1.00 5.80 O ATOM 589 CB SER A 43 3.937 -7.783 9.540 1.00 6.54 C ATOM 590 OG SER A 43 2.599 -7.324 9.422 1.00 6.99 O ATOM 0 H SER A 43 4.623 -7.775 6.812 1.00 6.17 H new ATOM 0 HA SER A 43 4.867 -5.905 9.098 1.00 6.07 H new ATOM 0 HB2 SER A 43 4.000 -8.821 9.214 1.00 6.54 H new ATOM 0 HB3 SER A 43 4.243 -7.759 10.586 1.00 6.54 H new ATOM 0 HG SER A 43 2.010 -7.890 9.963 1.00 6.99 H new ATOM 596 N GLY A 44 7.016 -7.105 9.867 1.00 4.95 N ATOM 597 CA GLY A 44 8.400 -7.522 10.019 1.00 4.63 C ATOM 598 C GLY A 44 9.329 -6.731 9.123 1.00 4.12 C ATOM 599 O GLY A 44 10.079 -5.872 9.589 1.00 4.28 O ATOM 0 H GLY A 44 6.652 -6.541 10.635 1.00 4.95 H new ATOM 0 HA2 GLY A 44 8.705 -7.398 11.058 1.00 4.63 H new ATOM 0 HA3 GLY A 44 8.487 -8.583 9.786 1.00 4.63 H new ATOM 603 N LEU A 45 9.272 -7.020 7.835 1.00 3.88 N ATOM 604 CA LEU A 45 10.026 -6.270 6.846 1.00 3.52 C ATOM 605 C LEU A 45 9.237 -5.034 6.443 1.00 3.24 C ATOM 606 O LEU A 45 8.431 -5.074 5.512 1.00 3.47 O ATOM 607 CB LEU A 45 10.323 -7.128 5.604 1.00 3.58 C ATOM 608 CG LEU A 45 11.427 -8.186 5.749 1.00 3.92 C ATOM 609 CD1 LEU A 45 12.737 -7.542 6.172 1.00 4.07 C ATOM 610 CD2 LEU A 45 11.022 -9.278 6.730 1.00 4.43 C ATOM 0 H LEU A 45 8.706 -7.775 7.447 1.00 3.88 H new ATOM 0 HA LEU A 45 10.978 -5.975 7.287 1.00 3.52 H new ATOM 0 HB2 LEU A 45 9.403 -7.633 5.311 1.00 3.58 H new ATOM 0 HB3 LEU A 45 10.595 -6.461 4.786 1.00 3.58 H new ATOM 0 HG LEU A 45 11.572 -8.652 4.774 1.00 3.92 H new ATOM 0 HD11 LEU A 45 13.505 -8.309 6.269 1.00 4.07 H new ATOM 0 HD12 LEU A 45 13.044 -6.814 5.421 1.00 4.07 H new ATOM 0 HD13 LEU A 45 12.603 -7.040 7.130 1.00 4.07 H new ATOM 0 HD21 LEU A 45 11.825 -10.011 6.810 1.00 4.43 H new ATOM 0 HD22 LEU A 45 10.835 -8.837 7.709 1.00 4.43 H new ATOM 0 HD23 LEU A 45 10.116 -9.769 6.374 1.00 4.43 H new ATOM 622 N PHE A 46 9.464 -3.936 7.148 1.00 3.04 N ATOM 623 CA PHE A 46 8.754 -2.694 6.877 1.00 2.96 C ATOM 624 C PHE A 46 9.407 -1.934 5.731 1.00 2.53 C ATOM 625 O PHE A 46 9.477 -0.707 5.736 1.00 3.04 O ATOM 626 CB PHE A 46 8.689 -1.821 8.132 1.00 3.44 C ATOM 627 CG PHE A 46 7.781 -2.367 9.197 1.00 3.69 C ATOM 628 CD1 PHE A 46 6.419 -2.118 9.155 1.00 3.82 C ATOM 629 CD2 PHE A 46 8.287 -3.130 10.238 1.00 4.21 C ATOM 630 CE1 PHE A 46 5.578 -2.616 10.131 1.00 4.37 C ATOM 631 CE2 PHE A 46 7.450 -3.631 11.216 1.00 4.80 C ATOM 632 CZ PHE A 46 6.094 -3.374 11.161 1.00 4.83 C ATOM 0 H PHE A 46 10.136 -3.879 7.914 1.00 3.04 H new ATOM 0 HA PHE A 46 7.736 -2.947 6.582 1.00 2.96 H new ATOM 0 HB2 PHE A 46 9.693 -1.713 8.542 1.00 3.44 H new ATOM 0 HB3 PHE A 46 8.350 -0.823 7.853 1.00 3.44 H new ATOM 0 HD1 PHE A 46 6.010 -1.527 8.349 1.00 3.82 H new ATOM 0 HD2 PHE A 46 9.346 -3.335 10.285 1.00 4.21 H new ATOM 0 HE1 PHE A 46 4.518 -2.412 10.088 1.00 4.37 H new ATOM 0 HE2 PHE A 46 7.856 -4.223 12.023 1.00 4.80 H new ATOM 0 HZ PHE A 46 5.438 -3.766 11.924 1.00 4.83 H new ATOM 642 N CYS A 47 9.862 -2.676 4.738 1.00 1.86 N ATOM 643 CA CYS A 47 10.452 -2.093 3.550 1.00 1.61 C ATOM 644 C CYS A 47 9.360 -1.842 2.521 1.00 1.23 C ATOM 645 O CYS A 47 9.503 -2.150 1.336 1.00 1.50 O ATOM 646 CB CYS A 47 11.519 -3.029 2.993 1.00 1.96 C ATOM 647 SG CYS A 47 12.758 -3.510 4.215 1.00 2.93 S ATOM 0 H CYS A 47 9.833 -3.696 4.733 1.00 1.86 H new ATOM 0 HA CYS A 47 10.926 -1.143 3.797 1.00 1.61 H new ATOM 0 HB2 CYS A 47 11.038 -3.925 2.602 1.00 1.96 H new ATOM 0 HB3 CYS A 47 12.016 -2.543 2.154 1.00 1.96 H new ATOM 0 HG CYS A 47 12.647 -4.780 4.468 1.00 2.93 H new ATOM 653 N LYS A 48 8.260 -1.286 3.002 1.00 0.93 N ATOM 654 CA LYS A 48 7.091 -1.044 2.180 1.00 0.80 C ATOM 655 C LYS A 48 7.186 0.316 1.516 1.00 0.65 C ATOM 656 O LYS A 48 7.574 1.302 2.145 1.00 0.71 O ATOM 657 CB LYS A 48 5.823 -1.115 3.031 1.00 1.03 C ATOM 658 CG LYS A 48 5.630 -2.452 3.732 1.00 1.44 C ATOM 659 CD LYS A 48 4.370 -2.471 4.584 1.00 1.97 C ATOM 660 CE LYS A 48 4.439 -1.472 5.728 1.00 2.35 C ATOM 661 NZ LYS A 48 3.250 -1.556 6.615 1.00 2.76 N ATOM 0 H LYS A 48 8.155 -0.991 3.973 1.00 0.93 H new ATOM 0 HA LYS A 48 7.046 -1.813 1.409 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.854 -0.323 3.780 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.959 -0.920 2.396 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.577 -3.247 2.988 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.496 -2.660 4.360 1.00 1.44 H new ATOM 0 HD2 LYS A 48 3.506 -2.246 3.958 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.220 -3.473 4.986 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.341 -1.653 6.313 1.00 2.35 H new ATOM 0 HE3 LYS A 48 4.519 -0.463 5.323 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.362 -0.894 7.409 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 2.396 -1.308 6.075 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 3.159 -2.525 6.982 1.00 2.76 H new ATOM 675 N CYS A 49 6.863 0.348 0.233 1.00 0.54 N ATOM 676 CA CYS A 49 6.807 1.588 -0.519 1.00 0.48 C ATOM 677 C CYS A 49 5.885 2.579 0.176 1.00 0.49 C ATOM 678 O CYS A 49 4.714 2.294 0.423 1.00 0.51 O ATOM 679 CB CYS A 49 6.349 1.288 -1.949 1.00 0.45 C ATOM 680 SG CYS A 49 6.170 2.729 -3.024 1.00 0.57 S ATOM 0 H CYS A 49 6.633 -0.482 -0.313 1.00 0.54 H new ATOM 0 HA CYS A 49 7.796 2.044 -0.566 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.063 0.602 -2.405 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.392 0.768 -1.904 1.00 0.45 H new ATOM 0 HG CYS A 49 6.986 3.664 -2.637 1.00 0.57 H new ATOM 685 N GLU A 50 6.437 3.738 0.497 1.00 0.56 N ATOM 686 CA GLU A 50 5.733 4.752 1.265 1.00 0.66 C ATOM 687 C GLU A 50 4.532 5.301 0.503 1.00 0.61 C ATOM 688 O GLU A 50 3.617 5.863 1.096 1.00 0.71 O ATOM 689 CB GLU A 50 6.720 5.856 1.642 1.00 0.83 C ATOM 690 CG GLU A 50 7.838 5.341 2.537 1.00 0.95 C ATOM 691 CD GLU A 50 9.074 6.215 2.527 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.076 7.260 3.207 1.00 1.80 O ATOM 693 OE2 GLU A 50 10.058 5.842 1.851 1.00 1.91 O ATOM 0 H GLU A 50 7.386 4.002 0.232 1.00 0.56 H new ATOM 0 HA GLU A 50 5.334 4.304 2.175 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.149 6.283 0.736 1.00 0.83 H new ATOM 0 HB3 GLU A 50 6.188 6.659 2.152 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.467 5.263 3.559 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.112 4.335 2.219 1.00 0.95 H new ATOM 700 N ARG A 51 4.534 5.126 -0.811 1.00 0.56 N ATOM 701 CA ARG A 51 3.381 5.488 -1.621 1.00 0.61 C ATOM 702 C ARG A 51 2.586 4.247 -2.011 1.00 0.53 C ATOM 703 O ARG A 51 2.066 4.143 -3.119 1.00 0.65 O ATOM 704 CB ARG A 51 3.806 6.285 -2.852 1.00 0.74 C ATOM 705 CG ARG A 51 4.458 7.612 -2.497 1.00 0.90 C ATOM 706 CD ARG A 51 3.509 8.510 -1.718 1.00 1.18 C ATOM 707 NE ARG A 51 4.129 9.779 -1.350 1.00 1.63 N ATOM 708 CZ ARG A 51 3.450 10.899 -1.106 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.127 10.924 -1.229 1.00 2.32 N ATOM 710 NH2 ARG A 51 4.094 12.000 -0.748 1.00 3.10 N ATOM 0 H ARG A 51 5.317 4.737 -1.336 1.00 0.56 H new ATOM 0 HA ARG A 51 2.731 6.128 -1.023 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.502 5.689 -3.442 1.00 0.74 H new ATOM 0 HB3 ARG A 51 2.934 6.470 -3.479 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.356 7.431 -1.906 1.00 0.90 H new ATOM 0 HG3 ARG A 51 4.774 8.119 -3.409 1.00 0.90 H new ATOM 0 HD2 ARG A 51 2.619 8.703 -2.318 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.180 7.993 -0.816 1.00 1.18 H new ATOM 0 HE ARG A 51 5.146 9.810 -1.275 1.00 1.63 H new ATOM 0 HH11 ARG A 51 1.625 10.082 -1.512 1.00 2.32 H new ATOM 0 HH12 ARG A 51 1.613 11.785 -1.041 1.00 2.32 H new ATOM 0 HH21 ARG A 51 5.110 11.990 -0.659 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.574 12.857 -0.561 1.00 3.10 H new ATOM 724 N ARG A 52 2.534 3.291 -1.096 1.00 0.44 N ATOM 725 CA ARG A 52 1.619 2.164 -1.207 1.00 0.47 C ATOM 726 C ARG A 52 0.567 2.249 -0.117 1.00 0.47 C ATOM 727 O ARG A 52 -0.565 1.801 -0.284 1.00 0.63 O ATOM 728 CB ARG A 52 2.366 0.830 -1.126 1.00 0.55 C ATOM 729 CG ARG A 52 2.781 0.278 -2.482 1.00 0.65 C ATOM 730 CD ARG A 52 1.697 -0.619 -3.064 1.00 0.85 C ATOM 731 NE ARG A 52 0.383 0.020 -3.053 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.770 -0.632 -2.916 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.788 -1.957 -2.804 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.906 0.050 -2.900 1.00 1.74 N ATOM 0 H ARG A 52 3.120 3.273 -0.261 1.00 0.44 H new ATOM 0 HA ARG A 52 1.133 2.211 -2.181 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.255 0.958 -0.508 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.732 0.099 -0.624 1.00 0.55 H new ATOM 0 HG2 ARG A 52 2.982 1.102 -3.167 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.708 -0.286 -2.380 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.960 -0.886 -4.088 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.652 -1.547 -2.494 1.00 0.85 H new ATOM 0 HE ARG A 52 0.346 1.034 -3.157 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.086 -2.482 -2.823 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.676 -2.448 -2.699 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.892 1.066 -2.992 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.794 -0.441 -2.796 1.00 1.74 H new ATOM 748 N ARG A 53 0.956 2.848 0.996 1.00 0.47 N ATOM 749 CA ARG A 53 0.032 3.102 2.087 1.00 0.53 C ATOM 750 C ARG A 53 -0.777 4.356 1.785 1.00 0.44 C ATOM 751 O ARG A 53 -0.225 5.427 1.526 1.00 0.45 O ATOM 752 CB ARG A 53 0.774 3.229 3.424 1.00 0.68 C ATOM 753 CG ARG A 53 1.856 4.297 3.449 1.00 1.16 C ATOM 754 CD ARG A 53 2.541 4.345 4.803 1.00 1.17 C ATOM 755 NE ARG A 53 3.594 5.356 4.859 1.00 1.68 N ATOM 756 CZ ARG A 53 4.440 5.488 5.879 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.337 4.689 6.934 1.00 1.82 N ATOM 758 NH2 ARG A 53 5.380 6.423 5.848 1.00 2.90 N ATOM 0 H ARG A 53 1.909 3.168 1.167 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.649 2.256 2.178 1.00 0.53 H new ATOM 0 HB2 ARG A 53 0.049 3.447 4.208 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.226 2.267 3.667 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.592 4.092 2.672 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.418 5.269 3.224 1.00 1.16 H new ATOM 0 HD2 ARG A 53 1.800 4.553 5.575 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.968 3.367 5.026 1.00 1.17 H new ATOM 0 HE ARG A 53 3.687 5.998 4.072 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.610 3.974 6.963 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.985 4.790 7.715 1.00 1.82 H new ATOM 0 HH21 ARG A 53 5.456 7.043 5.042 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.027 6.522 6.630 1.00 2.90 H new ATOM 772 N CYS A 54 -2.088 4.186 1.765 1.00 0.46 N ATOM 773 CA CYS A 54 -3.018 5.249 1.425 1.00 0.46 C ATOM 774 C CYS A 54 -2.790 6.505 2.269 1.00 0.52 C ATOM 775 O CYS A 54 -2.672 6.433 3.490 1.00 0.69 O ATOM 776 CB CYS A 54 -4.444 4.742 1.605 1.00 0.59 C ATOM 777 SG CYS A 54 -5.719 5.930 1.149 1.00 0.64 S ATOM 0 H CYS A 54 -2.540 3.299 1.986 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.849 5.529 0.385 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.574 3.840 1.007 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.586 4.457 2.647 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.353 6.570 0.078 1.00 0.64 H new ATOM 782 N LEU A 55 -2.740 7.654 1.599 1.00 0.51 N ATOM 783 CA LEU A 55 -2.610 8.944 2.277 1.00 0.64 C ATOM 784 C LEU A 55 -3.956 9.379 2.859 1.00 0.78 C ATOM 785 O LEU A 55 -4.060 10.405 3.532 1.00 0.97 O ATOM 786 CB LEU A 55 -2.099 10.023 1.307 1.00 0.72 C ATOM 787 CG LEU A 55 -0.672 9.841 0.764 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.310 9.578 1.895 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.608 8.731 -0.279 1.00 1.07 C ATOM 0 H LEU A 55 -2.788 7.719 0.582 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.889 8.826 3.086 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.783 10.070 0.459 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.151 10.987 1.812 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.386 10.771 0.273 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.312 9.453 1.485 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.303 10.421 2.586 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.019 8.671 2.426 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.415 8.630 -0.641 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.928 7.791 0.170 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.265 8.977 -1.113 1.00 1.07 H new ATOM 801 N ARG A 56 -4.979 8.585 2.583 1.00 0.86 N ATOM 802 CA ARG A 56 -6.338 8.862 3.022 1.00 1.10 C ATOM 803 C ARG A 56 -7.020 7.568 3.440 1.00 1.27 C ATOM 804 O ARG A 56 -8.036 7.186 2.856 1.00 1.87 O ATOM 805 CB ARG A 56 -7.143 9.505 1.889 1.00 1.24 C ATOM 806 CG ARG A 56 -6.990 11.011 1.773 1.00 1.28 C ATOM 807 CD ARG A 56 -7.686 11.538 0.526 1.00 1.54 C ATOM 808 NE ARG A 56 -9.005 10.930 0.331 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.609 10.821 -0.854 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.056 11.353 -1.938 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.773 10.189 -0.950 1.00 3.38 N ATOM 0 H ARG A 56 -4.889 7.724 2.044 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.294 9.548 3.868 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.842 9.050 0.945 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.198 9.271 2.034 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -7.409 11.491 2.657 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.932 11.271 1.740 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.794 12.620 0.602 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.064 11.340 -0.347 1.00 1.54 H new ATOM 0 HE ARG A 56 -9.491 10.568 1.151 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.166 11.847 -1.867 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -9.521 11.268 -2.842 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -11.205 9.787 -0.118 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.235 10.106 -1.856 1.00 3.38 H new ATOM 825 N ILE A 57 -6.438 6.873 4.414 1.00 1.08 N ATOM 826 CA ILE A 57 -6.988 5.602 4.870 1.00 1.25 C ATOM 827 C ILE A 57 -8.428 5.799 5.324 1.00 1.56 C ATOM 828 O ILE A 57 -8.694 6.473 6.322 1.00 1.90 O ATOM 829 CB ILE A 57 -6.152 4.985 6.012 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.695 4.818 5.571 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.736 3.641 6.428 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.787 4.275 6.653 1.00 2.03 C ATOM 0 H ILE A 57 -5.591 7.167 4.900 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.957 4.906 4.031 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.182 5.657 6.869 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.660 4.149 4.711 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.313 5.783 5.240 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.137 3.218 7.234 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.761 3.781 6.773 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -6.729 2.962 5.575 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.772 4.185 6.265 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.791 4.954 7.506 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.143 3.294 6.969 1.00 2.03 H new ATOM 844 N VAL A 58 -9.350 5.206 4.583 1.00 1.83 N ATOM 845 CA VAL A 58 -10.766 5.484 4.752 1.00 2.29 C ATOM 846 C VAL A 58 -11.390 4.548 5.795 1.00 2.61 C ATOM 847 O VAL A 58 -12.571 4.192 5.727 1.00 3.10 O ATOM 848 CB VAL A 58 -11.502 5.396 3.388 1.00 2.90 C ATOM 849 CG1 VAL A 58 -11.585 3.963 2.883 1.00 3.34 C ATOM 850 CG2 VAL A 58 -12.881 6.040 3.460 1.00 3.59 C ATOM 0 H VAL A 58 -9.140 4.524 3.854 1.00 1.83 H new ATOM 0 HA VAL A 58 -10.877 6.502 5.126 1.00 2.29 H new ATOM 0 HB VAL A 58 -10.911 5.959 2.665 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -12.107 3.944 1.926 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -10.579 3.563 2.755 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -12.129 3.354 3.605 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -13.370 5.962 2.489 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -13.482 5.529 4.212 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -12.778 7.091 3.731 1.00 3.59 H new ATOM 860 N GLU A 59 -10.587 4.172 6.782 1.00 2.90 N ATOM 861 CA GLU A 59 -11.071 3.375 7.899 1.00 3.62 C ATOM 862 C GLU A 59 -11.935 4.246 8.806 1.00 3.99 C ATOM 863 O GLU A 59 -12.026 5.457 8.601 1.00 4.50 O ATOM 864 CB GLU A 59 -9.902 2.779 8.691 1.00 4.22 C ATOM 865 CG GLU A 59 -8.966 3.818 9.293 1.00 5.05 C ATOM 866 CD GLU A 59 -7.961 3.209 10.249 1.00 5.92 C ATOM 867 OE1 GLU A 59 -7.128 2.395 9.800 1.00 6.43 O ATOM 868 OE2 GLU A 59 -7.983 3.555 11.451 1.00 6.32 O ATOM 0 H GLU A 59 -9.596 4.407 6.831 1.00 2.90 H new ATOM 0 HA GLU A 59 -11.669 2.550 7.511 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -10.300 2.156 9.492 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -9.328 2.125 8.034 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -8.435 4.332 8.492 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -9.554 4.570 9.819 1.00 5.05 H new ATOM 875 N ARG A 60 -12.565 3.647 9.802 1.00 4.20 N ATOM 876 CA ARG A 60 -13.445 4.399 10.679 1.00 4.93 C ATOM 877 C ARG A 60 -13.575 3.720 12.033 1.00 5.45 C ATOM 878 O ARG A 60 -13.753 2.504 12.115 1.00 5.73 O ATOM 879 CB ARG A 60 -14.820 4.551 10.026 1.00 5.41 C ATOM 880 CG ARG A 60 -15.739 5.523 10.745 1.00 5.87 C ATOM 881 CD ARG A 60 -17.046 5.700 9.992 1.00 6.36 C ATOM 882 NE ARG A 60 -17.928 6.663 10.644 1.00 6.75 N ATOM 883 CZ ARG A 60 -18.882 7.344 10.010 1.00 7.45 C ATOM 884 NH1 ARG A 60 -19.088 7.161 8.709 1.00 7.84 N ATOM 885 NH2 ARG A 60 -19.636 8.205 10.678 1.00 8.03 N ATOM 0 H ARG A 60 -12.485 2.654 10.022 1.00 4.20 H new ATOM 0 HA ARG A 60 -13.013 5.387 10.839 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -14.688 4.885 8.997 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -15.302 3.574 9.985 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -15.943 5.158 11.752 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -15.243 6.488 10.850 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -16.836 6.032 8.975 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -17.553 4.738 9.915 1.00 6.36 H new ATOM 0 HE ARG A 60 -17.807 6.824 11.644 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -18.514 6.496 8.190 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -19.820 7.685 8.230 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -19.486 8.346 11.677 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -20.366 8.727 10.193 1.00 8.03 H new ATOM 899 N SER A 61 -13.458 4.504 13.090 1.00 5.94 N ATOM 900 CA SER A 61 -13.667 3.998 14.433 1.00 6.75 C ATOM 901 C SER A 61 -15.127 4.181 14.826 1.00 7.47 C ATOM 902 O SER A 61 -15.511 5.311 15.193 1.00 7.86 O ATOM 903 CB SER A 61 -12.750 4.716 15.426 1.00 7.03 C ATOM 904 OG SER A 61 -11.396 4.638 15.015 1.00 7.20 O ATOM 905 OXT SER A 61 -15.892 3.200 14.737 1.00 7.87 O ATOM 0 H SER A 61 -13.219 5.495 13.043 1.00 5.94 H new ATOM 0 HA SER A 61 -13.423 2.936 14.455 1.00 6.75 H new ATOM 0 HB2 SER A 61 -13.048 5.761 15.512 1.00 7.03 H new ATOM 0 HB3 SER A 61 -12.860 4.271 16.415 1.00 7.03 H new ATOM 0 HG SER A 61 -10.830 5.105 15.664 1.00 7.20 H new TER 911 SER A 61