USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 419 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 50 SER OG : rot 180:sc= 0.345 USER MOD Set 1.2: A 51 SER OG : rot 147:sc= 0.85 USER MOD Set 2.1: A 7 LYS NZ :NH3+ 168:sc= 2.08 (180deg=1.1) USER MOD Set 2.2: A 48 TYR OH : rot 80:sc= 0.494 USER MOD Single : A 1 TYR N :NH3+ -107:sc= 0.12 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -1.38 K(o=-1.4,f=-3.7!) USER MOD Single : A 17 SER OG : rot 35:sc= 0.107 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.381 K(o=0.38,f=-4.3!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -127:sc= 1.07 USER MOD Single : A 43 HIS : no HD1:sc= -0.448 X(o=-0.45,f=-0.66) USER MOD Single : A 44 THR OG1 : rot -44:sc= 0.494 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot -111:sc= 0.644 USER MOD Single : A 57 ASN : amide:sc= -0.0823 K(o=-0.082,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.030 14.870 9.561 1.00 9.47 N ATOM 2 CA TYR A 1 1.577 14.561 8.236 1.00 9.31 C ATOM 3 C TYR A 1 0.929 13.303 7.679 1.00 7.99 C ATOM 4 O TYR A 1 0.371 12.515 8.440 1.00 7.02 O ATOM 5 CB TYR A 1 3.089 14.331 8.334 1.00 10.10 C ATOM 6 CG TYR A 1 3.837 14.123 7.032 1.00 9.92 C ATOM 7 CD1 TYR A 1 3.723 15.053 5.981 1.00 10.08 C ATOM 8 CD2 TYR A 1 4.837 13.132 6.973 1.00 10.09 C ATOM 9 CE1 TYR A 1 4.526 14.923 4.836 1.00 10.27 C ATOM 10 CE2 TYR A 1 5.695 13.058 5.863 1.00 10.33 C ATOM 11 CZ TYR A 1 5.498 13.912 4.769 1.00 10.36 C ATOM 12 OH TYR A 1 6.342 13.845 3.702 1.00 10.81 O ATOM 0 H1 TYR A 1 0.400 15.695 9.493 1.00 9.47 H new ATOM 0 H2 TYR A 1 0.493 14.052 9.914 1.00 9.47 H new ATOM 0 H3 TYR A 1 1.809 15.082 10.217 1.00 9.47 H new ATOM 0 HA TYR A 1 1.371 15.403 7.575 1.00 9.31 H new ATOM 0 HB2 TYR A 1 3.530 15.187 8.845 1.00 10.10 H new ATOM 0 HB3 TYR A 1 3.259 13.459 8.966 1.00 10.10 H new ATOM 0 HD1 TYR A 1 3.017 15.867 6.055 1.00 10.08 H new ATOM 0 HD2 TYR A 1 4.944 12.427 7.784 1.00 10.09 H new ATOM 0 HE1 TYR A 1 4.396 15.602 4.006 1.00 10.27 H new ATOM 0 HE2 TYR A 1 6.505 12.344 5.853 1.00 10.33 H new ATOM 0 HH TYR A 1 6.953 13.087 3.815 1.00 10.81 H new ATOM 22 N ASN A 2 1.102 13.088 6.374 1.00 8.37 N ATOM 23 CA ASN A 2 0.896 11.825 5.683 1.00 7.71 C ATOM 24 C ASN A 2 -0.568 11.413 5.692 1.00 5.77 C ATOM 25 O ASN A 2 -1.126 11.052 6.729 1.00 5.75 O ATOM 26 CB ASN A 2 1.832 10.715 6.197 1.00 8.83 C ATOM 27 CG ASN A 2 3.141 10.642 5.411 1.00 10.50 C ATOM 28 OD1 ASN A 2 3.463 11.551 4.655 1.00 11.31 O ATOM 29 ND2 ASN A 2 3.904 9.568 5.567 1.00 11.38 N ATOM 0 H ASN A 2 1.405 13.830 5.744 1.00 8.37 H new ATOM 0 HA ASN A 2 1.169 11.983 4.640 1.00 7.71 H new ATOM 0 HB2 ASN A 2 2.054 10.890 7.250 1.00 8.83 H new ATOM 0 HB3 ASN A 2 1.320 9.755 6.134 1.00 8.83 H new ATOM 0 HD21 ASN A 2 4.780 9.486 5.052 1.00 11.38 H new ATOM 0 HD22 ASN A 2 3.614 8.825 6.202 1.00 11.38 H new ATOM 36 N ARG A 3 -1.210 11.517 4.529 1.00 4.79 N ATOM 37 CA ARG A 3 -2.593 11.104 4.379 1.00 3.33 C ATOM 38 C ARG A 3 -2.664 9.570 4.448 1.00 2.81 C ATOM 39 O ARG A 3 -1.616 8.936 4.480 1.00 2.93 O ATOM 40 CB ARG A 3 -3.144 11.665 3.052 1.00 3.80 C ATOM 41 CG ARG A 3 -4.594 12.160 3.136 1.00 4.15 C ATOM 42 CD ARG A 3 -4.736 13.436 3.978 1.00 5.30 C ATOM 43 NE ARG A 3 -4.031 14.591 3.394 1.00 6.18 N ATOM 44 CZ ARG A 3 -4.004 15.814 3.950 1.00 7.31 C ATOM 45 NH1 ARG A 3 -4.402 15.989 5.212 1.00 7.68 N ATOM 46 NH2 ARG A 3 -3.585 16.854 3.232 1.00 8.47 N ATOM 0 H ARG A 3 -0.787 11.886 3.677 1.00 4.79 H new ATOM 0 HA ARG A 3 -3.214 11.499 5.183 1.00 3.33 H new ATOM 0 HB2 ARG A 3 -2.508 12.488 2.726 1.00 3.80 H new ATOM 0 HB3 ARG A 3 -3.079 10.891 2.288 1.00 3.80 H new ATOM 0 HG2 ARG A 3 -4.968 12.350 2.130 1.00 4.15 H new ATOM 0 HG3 ARG A 3 -5.217 11.375 3.565 1.00 4.15 H new ATOM 0 HD2 ARG A 3 -5.793 13.679 4.085 1.00 5.30 H new ATOM 0 HD3 ARG A 3 -4.349 13.249 4.980 1.00 5.30 H new ATOM 0 HE ARG A 3 -3.533 14.454 2.514 1.00 6.18 H new ATOM 0 HH11 ARG A 3 -4.729 15.192 5.759 1.00 7.68 H new ATOM 0 HH12 ARG A 3 -4.380 16.919 5.629 1.00 7.68 H new ATOM 0 HH21 ARG A 3 -3.287 16.720 2.266 1.00 8.47 H new ATOM 0 HH22 ARG A 3 -3.562 17.785 3.648 1.00 8.47 H new ATOM 60 N LEU A 4 -3.854 8.954 4.390 1.00 2.59 N ATOM 61 CA LEU A 4 -3.957 7.491 4.269 1.00 2.41 C ATOM 62 C LEU A 4 -3.052 6.989 3.144 1.00 1.92 C ATOM 63 O LEU A 4 -2.382 5.967 3.251 1.00 2.19 O ATOM 64 CB LEU A 4 -5.385 7.048 3.925 1.00 2.75 C ATOM 65 CG LEU A 4 -6.460 7.420 4.952 1.00 3.48 C ATOM 66 CD1 LEU A 4 -7.747 6.684 4.557 1.00 3.59 C ATOM 67 CD2 LEU A 4 -6.065 7.046 6.383 1.00 4.03 C ATOM 0 H LEU A 4 -4.750 9.440 4.424 1.00 2.59 H new ATOM 0 HA LEU A 4 -3.662 7.077 5.233 1.00 2.41 H new ATOM 0 HB2 LEU A 4 -5.660 7.484 2.964 1.00 2.75 H new ATOM 0 HB3 LEU A 4 -5.389 5.966 3.797 1.00 2.75 H new ATOM 0 HG LEU A 4 -6.595 8.502 4.944 1.00 3.48 H new ATOM 0 HD11 LEU A 4 -8.537 6.926 5.268 1.00 3.59 H new ATOM 0 HD12 LEU A 4 -8.051 6.994 3.557 1.00 3.59 H new ATOM 0 HD13 LEU A 4 -7.568 5.609 4.565 1.00 3.59 H new ATOM 0 HD21 LEU A 4 -6.863 7.333 7.068 1.00 4.03 H new ATOM 0 HD22 LEU A 4 -5.902 5.970 6.446 1.00 4.03 H new ATOM 0 HD23 LEU A 4 -5.148 7.569 6.656 1.00 4.03 H new ATOM 79 N CYS A 5 -3.052 7.762 2.061 1.00 1.59 N ATOM 80 CA CYS A 5 -2.307 7.518 0.842 1.00 1.27 C ATOM 81 C CYS A 5 -0.799 7.407 1.058 1.00 0.97 C ATOM 82 O CYS A 5 -0.092 6.992 0.146 1.00 1.00 O ATOM 83 CB CYS A 5 -2.621 8.656 -0.130 1.00 1.36 C ATOM 84 SG CYS A 5 -1.970 8.405 -1.786 1.00 1.60 S ATOM 0 H CYS A 5 -3.603 8.619 2.014 1.00 1.59 H new ATOM 0 HA CYS A 5 -2.615 6.552 0.443 1.00 1.27 H new ATOM 0 HB2 CYS A 5 -3.702 8.780 -0.191 1.00 1.36 H new ATOM 0 HB3 CYS A 5 -2.216 9.585 0.271 1.00 1.36 H new ATOM 89 N ILE A 6 -0.282 7.814 2.219 1.00 1.12 N ATOM 90 CA ILE A 6 1.137 7.871 2.506 1.00 1.20 C ATOM 91 C ILE A 6 1.373 7.190 3.862 1.00 1.28 C ATOM 92 O ILE A 6 0.880 7.669 4.875 1.00 1.83 O ATOM 93 CB ILE A 6 1.568 9.348 2.547 1.00 1.85 C ATOM 94 CG1 ILE A 6 0.790 10.246 1.566 1.00 1.98 C ATOM 95 CG2 ILE A 6 3.080 9.386 2.279 1.00 2.42 C ATOM 96 CD1 ILE A 6 1.361 11.663 1.470 1.00 2.28 C ATOM 0 H ILE A 6 -0.861 8.119 3.001 1.00 1.12 H new ATOM 0 HA ILE A 6 1.723 7.359 1.742 1.00 1.20 H new ATOM 0 HB ILE A 6 1.334 9.760 3.529 1.00 1.85 H new ATOM 0 HG12 ILE A 6 0.801 9.788 0.577 1.00 1.98 H new ATOM 0 HG13 ILE A 6 -0.252 10.301 1.881 1.00 1.98 H new ATOM 0 HG21 ILE A 6 3.427 10.419 2.299 1.00 2.42 H new ATOM 0 HG22 ILE A 6 3.600 8.813 3.047 1.00 2.42 H new ATOM 0 HG23 ILE A 6 3.287 8.953 1.300 1.00 2.42 H new ATOM 0 HD11 ILE A 6 0.770 12.246 0.764 1.00 2.28 H new ATOM 0 HD12 ILE A 6 1.326 12.137 2.451 1.00 2.28 H new ATOM 0 HD13 ILE A 6 2.394 11.616 1.127 1.00 2.28 H new ATOM 108 N LYS A 7 2.099 6.075 3.917 1.00 1.27 N ATOM 109 CA LYS A 7 2.373 5.357 5.160 1.00 1.63 C ATOM 110 C LYS A 7 3.628 5.923 5.825 1.00 1.68 C ATOM 111 O LYS A 7 4.719 5.668 5.321 1.00 1.96 O ATOM 112 CB LYS A 7 2.583 3.879 4.812 1.00 2.13 C ATOM 113 CG LYS A 7 2.974 2.937 5.967 1.00 2.54 C ATOM 114 CD LYS A 7 1.845 2.664 6.975 1.00 4.43 C ATOM 115 CE LYS A 7 2.052 1.257 7.564 1.00 4.84 C ATOM 116 NZ LYS A 7 1.019 0.873 8.567 1.00 6.82 N ATOM 0 H LYS A 7 2.517 5.641 3.094 1.00 1.27 H new ATOM 0 HA LYS A 7 1.540 5.468 5.855 1.00 1.63 H new ATOM 0 HB2 LYS A 7 1.663 3.502 4.364 1.00 2.13 H new ATOM 0 HB3 LYS A 7 3.358 3.818 4.048 1.00 2.13 H new ATOM 0 HG2 LYS A 7 3.308 1.988 5.548 1.00 2.54 H new ATOM 0 HG3 LYS A 7 3.823 3.367 6.499 1.00 2.54 H new ATOM 0 HD2 LYS A 7 1.854 3.412 7.767 1.00 4.43 H new ATOM 0 HD3 LYS A 7 0.874 2.731 6.485 1.00 4.43 H new ATOM 0 HE2 LYS A 7 2.048 0.528 6.753 1.00 4.84 H new ATOM 0 HE3 LYS A 7 3.036 1.209 8.031 1.00 4.84 H new ATOM 0 HZ1 LYS A 7 1.094 -0.144 8.771 1.00 6.82 H new ATOM 0 HZ2 LYS A 7 1.168 1.414 9.443 1.00 6.82 H new ATOM 0 HZ3 LYS A 7 0.073 1.081 8.188 1.00 6.82 H new ATOM 130 N PRO A 8 3.553 6.629 6.962 1.00 2.66 N ATOM 131 CA PRO A 8 4.741 6.868 7.755 1.00 3.15 C ATOM 132 C PRO A 8 5.051 5.565 8.497 1.00 2.93 C ATOM 133 O PRO A 8 4.413 5.312 9.518 1.00 3.90 O ATOM 134 CB PRO A 8 4.361 8.005 8.707 1.00 4.65 C ATOM 135 CG PRO A 8 2.849 7.865 8.891 1.00 5.18 C ATOM 136 CD PRO A 8 2.362 7.106 7.652 1.00 3.96 C ATOM 0 HA PRO A 8 5.626 7.147 7.184 1.00 3.15 H new ATOM 0 HB2 PRO A 8 4.886 7.918 9.658 1.00 4.65 H new ATOM 0 HB3 PRO A 8 4.621 8.977 8.288 1.00 4.65 H new ATOM 0 HG2 PRO A 8 2.612 7.320 9.805 1.00 5.18 H new ATOM 0 HG3 PRO A 8 2.370 8.841 8.969 1.00 5.18 H new ATOM 0 HD2 PRO A 8 1.719 6.273 7.936 1.00 3.96 H new ATOM 0 HD3 PRO A 8 1.774 7.757 7.005 1.00 3.96 H new ATOM 144 N ARG A 9 5.957 4.738 7.959 1.00 2.80 N ATOM 145 CA ARG A 9 6.503 3.491 8.486 1.00 3.57 C ATOM 146 C ARG A 9 6.870 2.525 7.357 1.00 3.80 C ATOM 147 O ARG A 9 5.986 1.952 6.729 1.00 4.75 O ATOM 148 CB ARG A 9 5.622 2.797 9.521 1.00 4.72 C ATOM 149 CG ARG A 9 6.028 3.258 10.930 1.00 5.70 C ATOM 150 CD ARG A 9 5.033 2.826 12.005 1.00 6.79 C ATOM 151 NE ARG A 9 4.372 1.550 11.703 1.00 7.39 N ATOM 152 CZ ARG A 9 4.879 0.332 11.937 1.00 8.60 C ATOM 153 NH1 ARG A 9 6.195 0.159 12.052 1.00 9.20 N ATOM 154 NH2 ARG A 9 4.048 -0.699 12.063 1.00 9.64 N ATOM 0 H ARG A 9 6.365 4.953 7.049 1.00 2.80 H new ATOM 0 HA ARG A 9 7.407 3.785 9.020 1.00 3.57 H new ATOM 0 HB2 ARG A 9 4.573 3.032 9.338 1.00 4.72 H new ATOM 0 HB3 ARG A 9 5.726 1.715 9.436 1.00 4.72 H new ATOM 0 HG2 ARG A 9 7.012 2.855 11.169 1.00 5.70 H new ATOM 0 HG3 ARG A 9 6.117 4.344 10.940 1.00 5.70 H new ATOM 0 HD2 ARG A 9 5.553 2.741 12.959 1.00 6.79 H new ATOM 0 HD3 ARG A 9 4.276 3.601 12.122 1.00 6.79 H new ATOM 0 HE ARG A 9 3.446 1.595 11.278 1.00 7.39 H new ATOM 0 HH11 ARG A 9 6.824 0.957 11.962 1.00 9.20 H new ATOM 0 HH12 ARG A 9 6.573 -0.771 12.230 1.00 9.20 H new ATOM 0 HH21 ARG A 9 3.041 -0.556 11.981 1.00 9.64 H new ATOM 0 HH22 ARG A 9 4.417 -1.633 12.241 1.00 9.64 H new ATOM 168 N ASP A 10 8.176 2.331 7.150 1.00 4.11 N ATOM 169 CA ASP A 10 8.791 1.257 6.358 1.00 5.20 C ATOM 170 C ASP A 10 8.332 -0.178 6.690 1.00 4.35 C ATOM 171 O ASP A 10 8.738 -1.097 5.984 1.00 5.40 O ATOM 172 CB ASP A 10 10.320 1.333 6.512 1.00 7.12 C ATOM 173 CG ASP A 10 10.764 1.245 7.957 1.00 7.15 C ATOM 174 OD1 ASP A 10 10.256 0.399 8.720 1.00 6.94 O ATOM 175 OD2 ASP A 10 11.547 2.133 8.353 1.00 7.91 O ATOM 0 H ASP A 10 8.875 2.955 7.554 1.00 4.11 H new ATOM 0 HA ASP A 10 8.459 1.436 5.336 1.00 5.20 H new ATOM 0 HB2 ASP A 10 10.779 0.524 5.945 1.00 7.12 H new ATOM 0 HB3 ASP A 10 10.679 2.268 6.082 1.00 7.12 H new ATOM 180 N TRP A 11 7.505 -0.359 7.729 1.00 2.97 N ATOM 181 CA TRP A 11 6.775 -1.558 8.160 1.00 2.46 C ATOM 182 C TRP A 11 7.176 -2.934 7.594 1.00 2.67 C ATOM 183 O TRP A 11 6.304 -3.745 7.289 1.00 4.07 O ATOM 184 CB TRP A 11 5.249 -1.318 8.201 1.00 2.68 C ATOM 185 CG TRP A 11 4.574 -1.402 6.872 1.00 1.82 C ATOM 186 CD1 TRP A 11 5.238 -1.339 5.719 1.00 1.32 C ATOM 187 CD2 TRP A 11 3.204 -1.682 6.495 1.00 1.94 C ATOM 188 NE1 TRP A 11 4.416 -1.617 4.656 1.00 1.30 N ATOM 189 CE2 TRP A 11 3.117 -1.800 5.080 1.00 1.32 C ATOM 190 CE3 TRP A 11 2.013 -1.812 7.216 1.00 2.75 C ATOM 191 CZ2 TRP A 11 1.892 -2.053 4.447 1.00 1.35 C ATOM 192 CZ3 TRP A 11 0.766 -1.896 6.575 1.00 2.55 C ATOM 193 CH2 TRP A 11 0.706 -1.967 5.180 1.00 1.83 C ATOM 0 H TRP A 11 7.310 0.420 8.358 1.00 2.97 H new ATOM 0 HA TRP A 11 7.144 -1.685 9.178 1.00 2.46 H new ATOM 0 HB2 TRP A 11 4.797 -2.049 8.871 1.00 2.68 H new ATOM 0 HB3 TRP A 11 5.060 -0.334 8.629 1.00 2.68 H new ATOM 0 HD1 TRP A 11 6.288 -1.100 5.632 1.00 1.32 H new ATOM 0 HE1 TRP A 11 4.724 -1.680 3.686 1.00 1.30 H new ATOM 0 HE3 TRP A 11 2.053 -1.849 8.295 1.00 2.75 H new ATOM 0 HZ2 TRP A 11 1.865 -2.313 3.399 1.00 1.35 H new ATOM 0 HZ3 TRP A 11 -0.143 -1.906 7.158 1.00 2.55 H new ATOM 0 HH2 TRP A 11 -0.248 -1.955 4.674 1.00 1.83 H new ATOM 204 N ILE A 12 8.469 -3.252 7.576 1.00 2.45 N ATOM 205 CA ILE A 12 9.007 -4.496 7.064 1.00 2.61 C ATOM 206 C ILE A 12 8.408 -4.783 5.673 1.00 2.09 C ATOM 207 O ILE A 12 7.746 -5.791 5.424 1.00 2.51 O ATOM 208 CB ILE A 12 8.826 -5.566 8.150 1.00 3.03 C ATOM 209 CG1 ILE A 12 9.527 -5.122 9.451 1.00 3.49 C ATOM 210 CG2 ILE A 12 9.327 -6.957 7.736 1.00 3.49 C ATOM 211 CD1 ILE A 12 9.508 -6.180 10.558 1.00 4.64 C ATOM 0 H ILE A 12 9.190 -2.624 7.931 1.00 2.45 H new ATOM 0 HA ILE A 12 10.079 -4.466 6.871 1.00 2.61 H new ATOM 0 HB ILE A 12 7.752 -5.660 8.310 1.00 3.03 H new ATOM 0 HG12 ILE A 12 10.562 -4.865 9.225 1.00 3.49 H new ATOM 0 HG13 ILE A 12 9.047 -4.216 9.820 1.00 3.49 H new ATOM 0 HG21 ILE A 12 9.166 -7.660 8.553 1.00 3.49 H new ATOM 0 HG22 ILE A 12 8.780 -7.293 6.855 1.00 3.49 H new ATOM 0 HG23 ILE A 12 10.391 -6.907 7.505 1.00 3.49 H new ATOM 0 HD11 ILE A 12 10.020 -5.794 11.439 1.00 4.64 H new ATOM 0 HD12 ILE A 12 8.476 -6.421 10.814 1.00 4.64 H new ATOM 0 HD13 ILE A 12 10.015 -7.080 10.210 1.00 4.64 H new ATOM 223 N ASP A 13 8.711 -3.878 4.742 1.00 1.84 N ATOM 224 CA ASP A 13 8.401 -3.969 3.315 1.00 1.88 C ATOM 225 C ASP A 13 9.241 -5.080 2.662 1.00 1.83 C ATOM 226 O ASP A 13 10.063 -4.806 1.783 1.00 2.29 O ATOM 227 CB ASP A 13 8.749 -2.632 2.626 1.00 2.72 C ATOM 228 CG ASP A 13 7.708 -1.540 2.619 1.00 2.99 C ATOM 229 OD1 ASP A 13 6.545 -1.801 2.966 1.00 3.49 O ATOM 230 OD2 ASP A 13 8.098 -0.453 2.131 1.00 4.17 O ATOM 0 H ASP A 13 9.205 -3.017 4.975 1.00 1.84 H new ATOM 0 HA ASP A 13 7.340 -4.191 3.202 1.00 1.88 H new ATOM 0 HB2 ASP A 13 9.645 -2.235 3.104 1.00 2.72 H new ATOM 0 HB3 ASP A 13 9.010 -2.850 1.590 1.00 2.72 H new ATOM 235 N GLU A 14 9.088 -6.332 3.073 1.00 1.76 N ATOM 236 CA GLU A 14 9.907 -7.443 2.614 1.00 1.98 C ATOM 237 C GLU A 14 9.190 -8.787 2.728 1.00 1.53 C ATOM 238 O GLU A 14 9.622 -9.785 2.153 1.00 1.97 O ATOM 239 CB GLU A 14 11.226 -7.421 3.376 1.00 2.50 C ATOM 240 CG GLU A 14 11.130 -7.160 4.885 1.00 2.53 C ATOM 241 CD GLU A 14 12.497 -6.911 5.480 1.00 3.29 C ATOM 242 OE1 GLU A 14 13.235 -6.072 4.927 1.00 4.04 O ATOM 243 OE2 GLU A 14 12.821 -7.535 6.509 1.00 4.02 O ATOM 0 H GLU A 14 8.376 -6.608 3.749 1.00 1.76 H new ATOM 0 HA GLU A 14 10.106 -7.322 1.549 1.00 1.98 H new ATOM 0 HB2 GLU A 14 11.726 -8.378 3.225 1.00 2.50 H new ATOM 0 HB3 GLU A 14 11.864 -6.655 2.935 1.00 2.50 H new ATOM 0 HG2 GLU A 14 10.487 -6.299 5.069 1.00 2.53 H new ATOM 0 HG3 GLU A 14 10.666 -8.015 5.377 1.00 2.53 H new ATOM 250 N CYS A 15 8.073 -8.806 3.445 1.00 1.07 N ATOM 251 CA CYS A 15 7.134 -9.916 3.410 1.00 0.96 C ATOM 252 C CYS A 15 6.521 -9.980 2.008 1.00 1.16 C ATOM 253 O CYS A 15 5.439 -9.436 1.802 1.00 2.18 O ATOM 254 CB CYS A 15 6.035 -9.717 4.461 1.00 0.98 C ATOM 255 SG CYS A 15 6.546 -9.664 6.186 1.00 2.03 S ATOM 0 H CYS A 15 7.794 -8.049 4.069 1.00 1.07 H new ATOM 0 HA CYS A 15 7.650 -10.849 3.636 1.00 0.96 H new ATOM 0 HB2 CYS A 15 5.515 -8.786 4.234 1.00 0.98 H new ATOM 0 HB3 CYS A 15 5.310 -10.523 4.348 1.00 0.98 H new ATOM 260 N ASP A 16 7.214 -10.582 1.036 1.00 1.05 N ATOM 261 CA ASP A 16 6.860 -10.468 -0.379 1.00 1.17 C ATOM 262 C ASP A 16 5.600 -11.267 -0.713 1.00 1.17 C ATOM 263 O ASP A 16 4.932 -11.821 0.160 1.00 1.25 O ATOM 264 CB ASP A 16 8.053 -10.858 -1.275 1.00 1.68 C ATOM 265 CG ASP A 16 8.015 -10.327 -2.701 1.00 2.44 C ATOM 266 OD1 ASP A 16 7.074 -9.603 -3.082 1.00 3.18 O ATOM 267 OD2 ASP A 16 8.975 -10.605 -3.446 1.00 3.29 O ATOM 0 H ASP A 16 8.035 -11.161 1.210 1.00 1.05 H new ATOM 0 HA ASP A 16 6.626 -9.423 -0.584 1.00 1.17 H new ATOM 0 HB2 ASP A 16 8.969 -10.505 -0.801 1.00 1.68 H new ATOM 0 HB3 ASP A 16 8.113 -11.946 -1.314 1.00 1.68 H new ATOM 272 N SER A 17 5.272 -11.349 -1.997 1.00 1.34 N ATOM 273 CA SER A 17 4.145 -12.119 -2.484 1.00 1.50 C ATOM 274 C SER A 17 4.209 -13.538 -1.945 1.00 1.74 C ATOM 275 O SER A 17 5.193 -14.239 -2.163 1.00 2.07 O ATOM 276 CB SER A 17 4.150 -12.179 -4.009 1.00 1.76 C ATOM 277 OG SER A 17 5.454 -12.442 -4.503 1.00 2.67 O ATOM 0 H SER A 17 5.792 -10.874 -2.735 1.00 1.34 H new ATOM 0 HA SER A 17 3.233 -11.629 -2.142 1.00 1.50 H new ATOM 0 HB2 SER A 17 3.465 -12.956 -4.348 1.00 1.76 H new ATOM 0 HB3 SER A 17 3.787 -11.235 -4.415 1.00 1.76 H new ATOM 0 HG SER A 17 5.919 -13.050 -3.891 1.00 2.67 H new ATOM 283 N ASN A 18 3.158 -13.964 -1.255 1.00 1.83 N ATOM 284 CA ASN A 18 2.984 -15.290 -0.676 1.00 2.13 C ATOM 285 C ASN A 18 3.754 -15.397 0.632 1.00 2.17 C ATOM 286 O ASN A 18 3.208 -15.841 1.637 1.00 2.05 O ATOM 287 CB ASN A 18 3.350 -16.415 -1.648 1.00 2.47 C ATOM 288 CG ASN A 18 2.623 -17.689 -1.249 1.00 2.85 C ATOM 289 OD1 ASN A 18 1.530 -17.948 -1.749 1.00 3.35 O ATOM 290 ND2 ASN A 18 3.187 -18.483 -0.348 1.00 3.42 N ATOM 0 H ASN A 18 2.358 -13.358 -1.074 1.00 1.83 H new ATOM 0 HA ASN A 18 1.923 -15.419 -0.464 1.00 2.13 H new ATOM 0 HB2 ASN A 18 3.079 -16.133 -2.665 1.00 2.47 H new ATOM 0 HB3 ASN A 18 4.427 -16.581 -1.639 1.00 2.47 H new ATOM 0 HD21 ASN A 18 2.713 -19.336 -0.052 1.00 3.42 H new ATOM 0 HD22 ASN A 18 4.095 -18.240 0.048 1.00 3.42 H new ATOM 297 N GLU A 19 4.978 -14.875 0.645 1.00 2.61 N ATOM 298 CA GLU A 19 5.794 -14.638 1.828 1.00 2.82 C ATOM 299 C GLU A 19 5.200 -13.505 2.696 1.00 3.05 C ATOM 300 O GLU A 19 5.930 -12.849 3.436 1.00 3.98 O ATOM 301 CB GLU A 19 7.230 -14.304 1.353 1.00 3.18 C ATOM 302 CG GLU A 19 8.271 -15.373 1.725 1.00 3.86 C ATOM 303 CD GLU A 19 9.677 -15.003 1.271 1.00 5.18 C ATOM 304 OE1 GLU A 19 9.949 -13.792 1.107 1.00 5.83 O ATOM 305 OE2 GLU A 19 10.508 -15.912 1.098 1.00 6.14 O ATOM 0 H GLU A 19 5.449 -14.592 -0.214 1.00 2.61 H new ATOM 0 HA GLU A 19 5.814 -15.527 2.459 1.00 2.82 H new ATOM 0 HB2 GLU A 19 7.224 -14.177 0.270 1.00 3.18 H new ATOM 0 HB3 GLU A 19 7.533 -13.350 1.784 1.00 3.18 H new ATOM 0 HG2 GLU A 19 8.268 -15.517 2.805 1.00 3.86 H new ATOM 0 HG3 GLU A 19 7.986 -16.324 1.275 1.00 3.86 H new ATOM 312 N GLY A 20 3.893 -13.234 2.646 1.00 2.89 N ATOM 313 CA GLY A 20 3.370 -12.011 3.217 1.00 3.45 C ATOM 314 C GLY A 20 1.875 -11.835 3.002 1.00 2.63 C ATOM 315 O GLY A 20 1.178 -12.739 2.536 1.00 3.58 O ATOM 0 H GLY A 20 3.194 -13.842 2.220 1.00 2.89 H new ATOM 0 HA2 GLY A 20 3.580 -12.000 4.287 1.00 3.45 H new ATOM 0 HA3 GLY A 20 3.895 -11.161 2.780 1.00 3.45 H new ATOM 319 N GLY A 21 1.388 -10.653 3.378 1.00 1.83 N ATOM 320 CA GLY A 21 -0.021 -10.297 3.424 1.00 1.24 C ATOM 321 C GLY A 21 -0.506 -9.846 2.051 1.00 1.24 C ATOM 322 O GLY A 21 -0.009 -10.319 1.029 1.00 1.86 O ATOM 0 H GLY A 21 1.995 -9.887 3.671 1.00 1.83 H new ATOM 0 HA2 GLY A 21 -0.607 -11.153 3.760 1.00 1.24 H new ATOM 0 HA3 GLY A 21 -0.177 -9.499 4.151 1.00 1.24 H new ATOM 326 N GLU A 22 -1.452 -8.910 2.025 1.00 0.98 N ATOM 327 CA GLU A 22 -1.941 -8.342 0.782 1.00 1.10 C ATOM 328 C GLU A 22 -0.903 -7.385 0.216 1.00 1.06 C ATOM 329 O GLU A 22 -0.051 -6.895 0.960 1.00 1.06 O ATOM 330 CB GLU A 22 -3.246 -7.577 1.041 1.00 1.55 C ATOM 331 CG GLU A 22 -4.333 -8.456 1.672 1.00 2.06 C ATOM 332 CD GLU A 22 -4.786 -9.575 0.760 1.00 2.44 C ATOM 333 OE1 GLU A 22 -4.432 -9.565 -0.437 1.00 3.13 O ATOM 334 OE2 GLU A 22 -5.583 -10.400 1.249 1.00 3.29 O ATOM 0 H GLU A 22 -1.895 -8.530 2.861 1.00 0.98 H new ATOM 0 HA GLU A 22 -2.125 -9.146 0.069 1.00 1.10 H new ATOM 0 HB2 GLU A 22 -3.042 -6.731 1.698 1.00 1.55 H new ATOM 0 HB3 GLU A 22 -3.616 -7.169 0.100 1.00 1.55 H new ATOM 0 HG2 GLU A 22 -3.955 -8.882 2.602 1.00 2.06 H new ATOM 0 HG3 GLU A 22 -5.191 -7.835 1.931 1.00 2.06 H new ATOM 341 N ARG A 23 -1.014 -7.080 -1.076 1.00 1.16 N ATOM 342 CA ARG A 23 -0.403 -5.887 -1.633 1.00 1.08 C ATOM 343 C ARG A 23 -1.294 -4.702 -1.274 1.00 0.93 C ATOM 344 O ARG A 23 -2.515 -4.842 -1.287 1.00 1.03 O ATOM 345 CB ARG A 23 -0.234 -6.018 -3.156 1.00 1.30 C ATOM 346 CG ARG A 23 1.263 -6.086 -3.470 1.00 1.49 C ATOM 347 CD ARG A 23 1.633 -6.303 -4.939 1.00 2.11 C ATOM 348 NE ARG A 23 0.925 -7.459 -5.493 1.00 2.09 N ATOM 349 CZ ARG A 23 0.912 -7.790 -6.787 1.00 2.51 C ATOM 350 NH1 ARG A 23 1.757 -7.208 -7.639 1.00 2.85 N ATOM 351 NH2 ARG A 23 0.009 -8.678 -7.194 1.00 3.64 N ATOM 0 H ARG A 23 -1.524 -7.648 -1.753 1.00 1.16 H new ATOM 0 HA ARG A 23 0.595 -5.742 -1.219 1.00 1.08 H new ATOM 0 HB2 ARG A 23 -0.739 -6.913 -3.518 1.00 1.30 H new ATOM 0 HB3 ARG A 23 -0.690 -5.168 -3.663 1.00 1.30 H new ATOM 0 HG2 ARG A 23 1.727 -5.159 -3.133 1.00 1.49 H new ATOM 0 HG3 ARG A 23 1.700 -6.894 -2.883 1.00 1.49 H new ATOM 0 HD2 ARG A 23 1.387 -5.411 -5.515 1.00 2.11 H new ATOM 0 HD3 ARG A 23 2.709 -6.454 -5.028 1.00 2.11 H new ATOM 0 HE ARG A 23 0.406 -8.052 -4.846 1.00 2.09 H new ATOM 0 HH11 ARG A 23 2.417 -6.507 -7.303 1.00 2.85 H new ATOM 0 HH12 ARG A 23 1.743 -7.464 -8.626 1.00 2.85 H new ATOM 0 HH21 ARG A 23 -0.645 -9.083 -6.525 1.00 3.64 H new ATOM 0 HH22 ARG A 23 -0.029 -8.954 -8.175 1.00 3.64 H new ATOM 365 N ALA A 24 -0.694 -3.553 -0.968 1.00 0.89 N ATOM 366 CA ALA A 24 -1.413 -2.322 -0.667 1.00 0.87 C ATOM 367 C ALA A 24 -0.652 -1.166 -1.320 1.00 1.06 C ATOM 368 O ALA A 24 0.570 -1.260 -1.457 1.00 1.50 O ATOM 369 CB ALA A 24 -1.558 -2.181 0.853 1.00 0.92 C ATOM 0 H ALA A 24 0.320 -3.452 -0.922 1.00 0.89 H new ATOM 0 HA ALA A 24 -2.425 -2.325 -1.071 1.00 0.87 H new ATOM 0 HB1 ALA A 24 -2.095 -1.261 1.083 1.00 0.92 H new ATOM 0 HB2 ALA A 24 -2.112 -3.033 1.246 1.00 0.92 H new ATOM 0 HB3 ALA A 24 -0.570 -2.148 1.311 1.00 0.92 H new ATOM 375 N TYR A 25 -1.364 -0.139 -1.797 1.00 0.78 N ATOM 376 CA TYR A 25 -0.851 0.858 -2.740 1.00 0.63 C ATOM 377 C TYR A 25 -0.863 2.255 -2.128 1.00 0.55 C ATOM 378 O TYR A 25 -1.900 2.694 -1.640 1.00 0.56 O ATOM 379 CB TYR A 25 -1.709 0.816 -4.008 1.00 0.61 C ATOM 380 CG TYR A 25 -1.496 -0.443 -4.814 1.00 0.76 C ATOM 381 CD1 TYR A 25 -2.134 -1.637 -4.435 1.00 1.12 C ATOM 382 CD2 TYR A 25 -0.581 -0.447 -5.878 1.00 0.67 C ATOM 383 CE1 TYR A 25 -1.909 -2.815 -5.163 1.00 1.28 C ATOM 384 CE2 TYR A 25 -0.409 -1.610 -6.643 1.00 0.80 C ATOM 385 CZ TYR A 25 -1.109 -2.779 -6.313 1.00 1.05 C ATOM 386 OH TYR A 25 -1.033 -3.857 -7.136 1.00 1.21 O ATOM 0 H TYR A 25 -2.335 0.025 -1.531 1.00 0.78 H new ATOM 0 HA TYR A 25 0.185 0.623 -2.985 1.00 0.63 H new ATOM 0 HB2 TYR A 25 -2.761 0.893 -3.733 1.00 0.61 H new ATOM 0 HB3 TYR A 25 -1.478 1.683 -4.627 1.00 0.61 H new ATOM 0 HD1 TYR A 25 -2.798 -1.647 -3.583 1.00 1.12 H new ATOM 0 HD2 TYR A 25 -0.012 0.442 -6.107 1.00 0.67 H new ATOM 0 HE1 TYR A 25 -2.350 -3.746 -4.838 1.00 1.28 H new ATOM 0 HE2 TYR A 25 0.264 -1.605 -7.488 1.00 0.80 H new ATOM 0 HH TYR A 25 -0.434 -3.655 -7.885 1.00 1.21 H new ATOM 396 N PHE A 26 0.282 2.938 -2.110 1.00 0.63 N ATOM 397 CA PHE A 26 0.466 4.233 -1.458 1.00 0.72 C ATOM 398 C PHE A 26 1.235 5.138 -2.408 1.00 0.81 C ATOM 399 O PHE A 26 1.576 4.722 -3.511 1.00 0.92 O ATOM 400 CB PHE A 26 1.215 4.054 -0.130 1.00 0.97 C ATOM 401 CG PHE A 26 0.390 3.348 0.919 1.00 0.99 C ATOM 402 CD1 PHE A 26 0.025 2.010 0.719 1.00 1.34 C ATOM 403 CD2 PHE A 26 -0.038 4.012 2.083 1.00 1.51 C ATOM 404 CE1 PHE A 26 -0.830 1.387 1.626 1.00 1.40 C ATOM 405 CE2 PHE A 26 -0.631 3.272 3.120 1.00 1.54 C ATOM 406 CZ PHE A 26 -0.902 1.908 2.919 1.00 1.15 C ATOM 0 H PHE A 26 1.130 2.595 -2.561 1.00 0.63 H new ATOM 0 HA PHE A 26 -0.499 4.686 -1.229 1.00 0.72 H new ATOM 0 HB2 PHE A 26 2.129 3.488 -0.308 1.00 0.97 H new ATOM 0 HB3 PHE A 26 1.514 5.032 0.247 1.00 0.97 H new ATOM 0 HD1 PHE A 26 0.404 1.465 -0.133 1.00 1.34 H new ATOM 0 HD2 PHE A 26 0.088 5.080 2.179 1.00 1.51 H new ATOM 0 HE1 PHE A 26 -1.418 0.528 1.338 1.00 1.40 H new ATOM 0 HE2 PHE A 26 -0.875 3.746 4.059 1.00 1.54 H new ATOM 0 HZ PHE A 26 -1.162 1.272 3.752 1.00 1.15 H new ATOM 416 N ARG A 27 1.545 6.364 -2.007 1.00 0.92 N ATOM 417 CA ARG A 27 1.987 7.405 -2.911 1.00 1.16 C ATOM 418 C ARG A 27 2.697 8.440 -2.073 1.00 2.34 C ATOM 419 O ARG A 27 2.090 9.259 -1.386 1.00 3.62 O ATOM 420 CB ARG A 27 0.805 8.039 -3.663 1.00 2.16 C ATOM 421 CG ARG A 27 1.220 8.662 -4.997 1.00 3.03 C ATOM 422 CD ARG A 27 2.152 9.874 -4.842 1.00 3.31 C ATOM 423 NE ARG A 27 1.562 11.102 -5.369 1.00 4.10 N ATOM 424 CZ ARG A 27 2.233 12.189 -5.761 1.00 4.30 C ATOM 425 NH1 ARG A 27 3.555 12.231 -5.579 1.00 4.10 N ATOM 426 NH2 ARG A 27 1.575 13.189 -6.346 1.00 5.40 N ATOM 0 H ARG A 27 1.494 6.662 -1.033 1.00 0.92 H new ATOM 0 HA ARG A 27 2.650 6.989 -3.670 1.00 1.16 H new ATOM 0 HB2 ARG A 27 0.044 7.279 -3.843 1.00 2.16 H new ATOM 0 HB3 ARG A 27 0.349 8.805 -3.035 1.00 2.16 H new ATOM 0 HG2 ARG A 27 1.718 7.905 -5.603 1.00 3.03 H new ATOM 0 HG3 ARG A 27 0.326 8.968 -5.540 1.00 3.03 H new ATOM 0 HD2 ARG A 27 2.391 10.012 -3.788 1.00 3.31 H new ATOM 0 HD3 ARG A 27 3.091 9.675 -5.358 1.00 3.31 H new ATOM 0 HE ARG A 27 0.545 11.132 -5.445 1.00 4.10 H new ATOM 0 HH11 ARG A 27 4.036 11.442 -5.147 1.00 4.10 H new ATOM 0 HH12 ARG A 27 4.084 13.052 -5.872 1.00 4.10 H new ATOM 0 HH21 ARG A 27 0.568 13.121 -6.491 1.00 5.40 H new ATOM 0 HH22 ARG A 27 2.079 14.023 -6.649 1.00 5.40 H new ATOM 440 N ASN A 28 4.011 8.425 -2.210 1.00 2.43 N ATOM 441 CA ASN A 28 4.879 9.420 -1.594 1.00 3.60 C ATOM 442 C ASN A 28 5.079 10.591 -2.549 1.00 3.42 C ATOM 443 O ASN A 28 4.802 10.517 -3.750 1.00 2.67 O ATOM 444 CB ASN A 28 6.209 8.792 -1.161 1.00 4.41 C ATOM 445 CG ASN A 28 6.844 7.998 -2.293 1.00 3.87 C ATOM 446 OD1 ASN A 28 6.845 8.439 -3.437 1.00 3.51 O ATOM 447 ND2 ASN A 28 7.321 6.799 -2.001 1.00 4.59 N ATOM 0 H ASN A 28 4.511 7.721 -2.753 1.00 2.43 H new ATOM 0 HA ASN A 28 4.404 9.802 -0.690 1.00 3.60 H new ATOM 0 HB2 ASN A 28 6.894 9.575 -0.835 1.00 4.41 H new ATOM 0 HB3 ASN A 28 6.042 8.138 -0.305 1.00 4.41 H new ATOM 0 HD21 ASN A 28 7.706 6.209 -2.739 1.00 4.59 H new ATOM 0 HD22 ASN A 28 7.304 6.464 -1.038 1.00 4.59 H new ATOM 454 N GLY A 29 5.559 11.711 -2.030 1.00 4.54 N ATOM 455 CA GLY A 29 5.821 12.911 -2.795 1.00 4.76 C ATOM 456 C GLY A 29 7.114 12.773 -3.590 1.00 3.91 C ATOM 457 O GLY A 29 7.921 13.702 -3.589 1.00 4.24 O ATOM 0 H GLY A 29 5.781 11.808 -1.039 1.00 4.54 H new ATOM 0 HA2 GLY A 29 4.990 13.104 -3.474 1.00 4.76 H new ATOM 0 HA3 GLY A 29 5.890 13.768 -2.124 1.00 4.76 H new ATOM 461 N LYS A 30 7.321 11.642 -4.269 1.00 3.10 N ATOM 462 CA LYS A 30 8.410 11.481 -5.212 1.00 2.71 C ATOM 463 C LYS A 30 7.831 11.784 -6.594 1.00 2.18 C ATOM 464 O LYS A 30 7.917 12.914 -7.075 1.00 2.58 O ATOM 465 CB LYS A 30 9.019 10.075 -5.096 1.00 3.10 C ATOM 466 CG LYS A 30 9.717 9.860 -3.745 1.00 4.26 C ATOM 467 CD LYS A 30 10.269 8.435 -3.580 1.00 5.03 C ATOM 468 CE LYS A 30 11.297 8.019 -4.642 1.00 4.94 C ATOM 469 NZ LYS A 30 11.773 6.637 -4.430 1.00 5.67 N ATOM 0 H LYS A 30 6.732 10.815 -4.174 1.00 3.10 H new ATOM 0 HA LYS A 30 9.236 12.163 -5.012 1.00 2.71 H new ATOM 0 HB2 LYS A 30 8.235 9.329 -5.222 1.00 3.10 H new ATOM 0 HB3 LYS A 30 9.736 9.923 -5.903 1.00 3.10 H new ATOM 0 HG2 LYS A 30 10.534 10.575 -3.645 1.00 4.26 H new ATOM 0 HG3 LYS A 30 9.012 10.067 -2.940 1.00 4.26 H new ATOM 0 HD2 LYS A 30 10.729 8.350 -2.595 1.00 5.03 H new ATOM 0 HD3 LYS A 30 9.436 7.732 -3.605 1.00 5.03 H new ATOM 0 HE2 LYS A 30 10.850 8.102 -5.633 1.00 4.94 H new ATOM 0 HE3 LYS A 30 12.145 8.704 -4.616 1.00 4.94 H new ATOM 0 HZ1 LYS A 30 12.466 6.392 -5.166 1.00 5.67 H new ATOM 0 HZ2 LYS A 30 12.221 6.564 -3.495 1.00 5.67 H new ATOM 0 HZ3 LYS A 30 10.968 5.981 -4.480 1.00 5.67 H new ATOM 483 N GLY A 31 7.145 10.810 -7.190 1.00 1.69 N ATOM 484 CA GLY A 31 6.463 10.966 -8.467 1.00 1.63 C ATOM 485 C GLY A 31 6.027 9.599 -8.969 1.00 1.41 C ATOM 486 O GLY A 31 6.432 9.156 -10.043 1.00 2.13 O ATOM 0 H GLY A 31 7.048 9.877 -6.790 1.00 1.69 H new ATOM 0 HA2 GLY A 31 5.597 11.618 -8.354 1.00 1.63 H new ATOM 0 HA3 GLY A 31 7.126 11.439 -9.192 1.00 1.63 H new ATOM 490 N GLY A 32 5.226 8.907 -8.169 1.00 1.17 N ATOM 491 CA GLY A 32 4.612 7.638 -8.522 1.00 1.10 C ATOM 492 C GLY A 32 4.027 7.050 -7.250 1.00 0.96 C ATOM 493 O GLY A 32 4.317 7.552 -6.162 1.00 1.16 O ATOM 0 H GLY A 32 4.980 9.224 -7.231 1.00 1.17 H new ATOM 0 HA2 GLY A 32 3.834 7.783 -9.272 1.00 1.10 H new ATOM 0 HA3 GLY A 32 5.349 6.962 -8.954 1.00 1.10 H new ATOM 497 N CYS A 33 3.177 6.039 -7.383 1.00 0.80 N ATOM 498 CA CYS A 33 2.739 5.242 -6.248 1.00 0.71 C ATOM 499 C CYS A 33 3.813 4.200 -5.990 1.00 1.01 C ATOM 500 O CYS A 33 4.601 3.869 -6.882 1.00 1.48 O ATOM 501 CB CYS A 33 1.384 4.553 -6.522 1.00 0.77 C ATOM 502 SG CYS A 33 -0.088 5.603 -6.388 1.00 0.95 S ATOM 0 H CYS A 33 2.775 5.751 -8.275 1.00 0.80 H new ATOM 0 HA CYS A 33 2.594 5.886 -5.380 1.00 0.71 H new ATOM 0 HB2 CYS A 33 1.412 4.128 -7.526 1.00 0.77 H new ATOM 0 HB3 CYS A 33 1.276 3.721 -5.827 1.00 0.77 H new ATOM 507 N ASP A 34 3.858 3.700 -4.765 1.00 1.04 N ATOM 508 CA ASP A 34 4.720 2.626 -4.327 1.00 1.46 C ATOM 509 C ASP A 34 3.770 1.630 -3.676 1.00 1.48 C ATOM 510 O ASP A 34 3.043 2.000 -2.752 1.00 2.24 O ATOM 511 CB ASP A 34 5.757 3.175 -3.330 1.00 2.04 C ATOM 512 CG ASP A 34 6.993 3.700 -4.026 1.00 2.93 C ATOM 513 OD1 ASP A 34 7.694 2.878 -4.650 1.00 3.03 O ATOM 514 OD2 ASP A 34 7.277 4.916 -3.991 1.00 4.37 O ATOM 0 H ASP A 34 3.263 4.054 -4.016 1.00 1.04 H new ATOM 0 HA ASP A 34 5.290 2.162 -5.132 1.00 1.46 H new ATOM 0 HB2 ASP A 34 5.306 3.974 -2.742 1.00 2.04 H new ATOM 0 HB3 ASP A 34 6.041 2.387 -2.633 1.00 2.04 H new ATOM 519 N SER A 35 3.701 0.402 -4.191 1.00 1.25 N ATOM 520 CA SER A 35 3.012 -0.671 -3.495 1.00 1.25 C ATOM 521 C SER A 35 3.997 -1.365 -2.562 1.00 1.29 C ATOM 522 O SER A 35 5.156 -1.563 -2.930 1.00 1.67 O ATOM 523 CB SER A 35 2.353 -1.673 -4.459 1.00 1.24 C ATOM 524 OG SER A 35 2.621 -1.398 -5.827 1.00 1.65 O ATOM 0 H SER A 35 4.114 0.132 -5.084 1.00 1.25 H new ATOM 0 HA SER A 35 2.197 -0.238 -2.914 1.00 1.25 H new ATOM 0 HB2 SER A 35 2.703 -2.678 -4.222 1.00 1.24 H new ATOM 0 HB3 SER A 35 1.275 -1.665 -4.299 1.00 1.24 H new ATOM 0 HG SER A 35 1.777 -1.345 -6.322 1.00 1.65 H new ATOM 530 N PHE A 36 3.529 -1.777 -1.392 1.00 1.49 N ATOM 531 CA PHE A 36 4.242 -2.665 -0.485 1.00 1.44 C ATOM 532 C PHE A 36 3.375 -3.889 -0.238 1.00 1.20 C ATOM 533 O PHE A 36 2.350 -4.059 -0.904 1.00 1.16 O ATOM 534 CB PHE A 36 4.606 -1.953 0.821 1.00 1.79 C ATOM 535 CG PHE A 36 3.769 -0.779 1.244 1.00 1.32 C ATOM 536 CD1 PHE A 36 2.379 -0.915 1.331 1.00 1.80 C ATOM 537 CD2 PHE A 36 4.417 0.283 1.899 1.00 1.82 C ATOM 538 CE1 PHE A 36 1.672 -0.087 2.206 1.00 2.71 C ATOM 539 CE2 PHE A 36 3.691 1.155 2.718 1.00 2.37 C ATOM 540 CZ PHE A 36 2.313 0.963 2.874 1.00 2.83 C ATOM 0 H PHE A 36 2.615 -1.494 -1.037 1.00 1.49 H new ATOM 0 HA PHE A 36 5.185 -2.974 -0.935 1.00 1.44 H new ATOM 0 HB2 PHE A 36 4.575 -2.691 1.623 1.00 1.79 H new ATOM 0 HB3 PHE A 36 5.639 -1.614 0.739 1.00 1.79 H new ATOM 0 HD1 PHE A 36 1.861 -1.649 0.731 1.00 1.80 H new ATOM 0 HD2 PHE A 36 5.480 0.426 1.770 1.00 1.82 H new ATOM 0 HE1 PHE A 36 0.618 -0.259 2.369 1.00 2.71 H new ATOM 0 HE2 PHE A 36 4.189 1.968 3.225 1.00 2.37 H new ATOM 0 HZ PHE A 36 1.744 1.625 3.510 1.00 2.83 H new ATOM 550 N TRP A 37 3.812 -4.757 0.666 1.00 1.24 N ATOM 551 CA TRP A 37 3.039 -5.849 1.206 1.00 1.04 C ATOM 552 C TRP A 37 2.739 -5.498 2.654 1.00 0.85 C ATOM 553 O TRP A 37 3.572 -4.878 3.304 1.00 1.13 O ATOM 554 CB TRP A 37 3.878 -7.115 1.125 1.00 1.29 C ATOM 555 CG TRP A 37 4.219 -7.520 -0.270 1.00 1.63 C ATOM 556 CD1 TRP A 37 5.382 -7.262 -0.907 1.00 2.22 C ATOM 557 CD2 TRP A 37 3.383 -8.227 -1.226 1.00 1.81 C ATOM 558 NE1 TRP A 37 5.305 -7.737 -2.199 1.00 2.83 N ATOM 559 CE2 TRP A 37 4.073 -8.287 -2.469 1.00 2.58 C ATOM 560 CE3 TRP A 37 2.090 -8.785 -1.184 1.00 1.52 C ATOM 561 CZ2 TRP A 37 3.493 -8.833 -3.621 1.00 2.93 C ATOM 562 CZ3 TRP A 37 1.494 -9.315 -2.342 1.00 1.84 C ATOM 563 CH2 TRP A 37 2.207 -9.384 -3.545 1.00 2.59 C ATOM 0 H TRP A 37 4.754 -4.710 1.053 1.00 1.24 H new ATOM 0 HA TRP A 37 2.111 -6.011 0.658 1.00 1.04 H new ATOM 0 HB2 TRP A 37 4.800 -6.966 1.686 1.00 1.29 H new ATOM 0 HB3 TRP A 37 3.339 -7.929 1.609 1.00 1.29 H new ATOM 0 HD1 TRP A 37 6.236 -6.763 -0.473 1.00 2.22 H new ATOM 0 HE1 TRP A 37 6.069 -7.687 -2.873 1.00 2.83 H new ATOM 0 HE3 TRP A 37 1.549 -8.806 -0.249 1.00 1.52 H new ATOM 0 HZ2 TRP A 37 4.031 -8.829 -4.557 1.00 2.93 H new ATOM 0 HZ3 TRP A 37 0.476 -9.673 -2.303 1.00 1.84 H new ATOM 0 HH2 TRP A 37 1.768 -9.859 -4.410 1.00 2.59 H new ATOM 574 N ILE A 38 1.566 -5.872 3.155 1.00 0.63 N ATOM 575 CA ILE A 38 1.206 -5.557 4.533 1.00 0.76 C ATOM 576 C ILE A 38 1.956 -6.474 5.504 1.00 0.94 C ATOM 577 O ILE A 38 2.274 -6.087 6.625 1.00 2.44 O ATOM 578 CB ILE A 38 -0.326 -5.603 4.699 1.00 0.95 C ATOM 579 CG1 ILE A 38 -0.981 -4.776 3.571 1.00 0.79 C ATOM 580 CG2 ILE A 38 -0.755 -5.061 6.074 1.00 1.50 C ATOM 581 CD1 ILE A 38 -2.448 -4.456 3.849 1.00 0.99 C ATOM 0 H ILE A 38 0.856 -6.387 2.635 1.00 0.63 H new ATOM 0 HA ILE A 38 1.516 -4.541 4.777 1.00 0.76 H new ATOM 0 HB ILE A 38 -0.655 -6.640 4.636 1.00 0.95 H new ATOM 0 HG12 ILE A 38 -0.429 -3.845 3.441 1.00 0.79 H new ATOM 0 HG13 ILE A 38 -0.905 -5.325 2.633 1.00 0.79 H new ATOM 0 HG21 ILE A 38 -1.841 -5.107 6.160 1.00 1.50 H new ATOM 0 HG22 ILE A 38 -0.303 -5.665 6.860 1.00 1.50 H new ATOM 0 HG23 ILE A 38 -0.426 -4.027 6.176 1.00 1.50 H new ATOM 0 HD11 ILE A 38 -2.856 -3.873 3.023 1.00 0.99 H new ATOM 0 HD12 ILE A 38 -3.010 -5.384 3.951 1.00 0.99 H new ATOM 0 HD13 ILE A 38 -2.526 -3.881 4.772 1.00 0.99 H new ATOM 593 N CYS A 39 2.193 -7.721 5.082 1.00 1.40 N ATOM 594 CA CYS A 39 2.488 -8.826 5.997 1.00 1.56 C ATOM 595 C CYS A 39 1.235 -9.091 6.848 1.00 1.91 C ATOM 596 O CYS A 39 0.364 -8.232 6.951 1.00 2.14 O ATOM 597 CB CYS A 39 3.729 -8.551 6.862 1.00 1.71 C ATOM 598 SG CYS A 39 4.755 -9.995 7.212 1.00 2.76 S ATOM 0 H CYS A 39 2.185 -7.991 4.098 1.00 1.40 H new ATOM 0 HA CYS A 39 2.733 -9.718 5.421 1.00 1.56 H new ATOM 0 HB2 CYS A 39 4.342 -7.802 6.362 1.00 1.71 H new ATOM 0 HB3 CYS A 39 3.404 -8.118 7.808 1.00 1.71 H new ATOM 603 N PRO A 40 1.081 -10.269 7.459 1.00 2.05 N ATOM 604 CA PRO A 40 0.071 -10.467 8.487 1.00 2.10 C ATOM 605 C PRO A 40 0.352 -9.578 9.709 1.00 2.01 C ATOM 606 O PRO A 40 -0.514 -9.404 10.566 1.00 1.98 O ATOM 607 CB PRO A 40 0.145 -11.953 8.856 1.00 2.34 C ATOM 608 CG PRO A 40 0.940 -12.598 7.717 1.00 3.09 C ATOM 609 CD PRO A 40 1.870 -11.465 7.285 1.00 2.24 C ATOM 0 HA PRO A 40 -0.923 -10.193 8.134 1.00 2.10 H new ATOM 0 HB2 PRO A 40 0.640 -12.098 9.816 1.00 2.34 H new ATOM 0 HB3 PRO A 40 -0.850 -12.390 8.941 1.00 2.34 H new ATOM 0 HG2 PRO A 40 1.495 -13.473 8.054 1.00 3.09 H new ATOM 0 HG3 PRO A 40 0.292 -12.925 6.903 1.00 3.09 H new ATOM 0 HD2 PRO A 40 2.773 -11.438 7.895 1.00 2.24 H new ATOM 0 HD3 PRO A 40 2.188 -11.585 6.249 1.00 2.24 H new ATOM 617 N GLU A 41 1.591 -9.086 9.827 1.00 2.04 N ATOM 618 CA GLU A 41 2.107 -8.431 11.006 1.00 1.99 C ATOM 619 C GLU A 41 1.357 -7.134 11.313 1.00 1.68 C ATOM 620 O GLU A 41 0.711 -7.050 12.361 1.00 1.88 O ATOM 621 CB GLU A 41 3.625 -8.226 10.860 1.00 2.11 C ATOM 622 CG GLU A 41 4.344 -8.392 12.203 1.00 2.51 C ATOM 623 CD GLU A 41 5.839 -8.440 12.042 1.00 2.98 C ATOM 624 OE1 GLU A 41 6.312 -9.327 11.298 1.00 4.46 O ATOM 625 OE2 GLU A 41 6.522 -7.606 12.668 1.00 3.01 O ATOM 0 H GLU A 41 2.274 -9.141 9.072 1.00 2.04 H new ATOM 0 HA GLU A 41 1.938 -9.073 11.871 1.00 1.99 H new ATOM 0 HB2 GLU A 41 4.023 -8.943 10.142 1.00 2.11 H new ATOM 0 HB3 GLU A 41 3.822 -7.231 10.460 1.00 2.11 H new ATOM 0 HG2 GLU A 41 4.077 -7.565 12.861 1.00 2.51 H new ATOM 0 HG3 GLU A 41 4.002 -9.307 12.686 1.00 2.51 H new ATOM 632 N ASP A 42 1.464 -6.117 10.450 1.00 1.29 N ATOM 633 CA ASP A 42 0.839 -4.820 10.697 1.00 1.14 C ATOM 634 C ASP A 42 -0.597 -4.869 10.189 1.00 1.22 C ATOM 635 O ASP A 42 -0.982 -4.137 9.280 1.00 1.96 O ATOM 636 CB ASP A 42 1.632 -3.666 10.058 1.00 1.32 C ATOM 637 CG ASP A 42 1.351 -2.334 10.746 1.00 2.15 C ATOM 638 OD1 ASP A 42 1.649 -2.279 11.958 1.00 2.59 O ATOM 639 OD2 ASP A 42 0.853 -1.362 10.128 1.00 3.22 O ATOM 0 H ASP A 42 1.980 -6.172 9.572 1.00 1.29 H new ATOM 0 HA ASP A 42 0.838 -4.621 11.769 1.00 1.14 H new ATOM 0 HB2 ASP A 42 2.698 -3.885 10.112 1.00 1.32 H new ATOM 0 HB3 ASP A 42 1.375 -3.590 9.001 1.00 1.32 H new ATOM 644 N HIS A 43 -1.409 -5.733 10.794 1.00 1.19 N ATOM 645 CA HIS A 43 -2.843 -5.808 10.570 1.00 1.53 C ATOM 646 C HIS A 43 -3.473 -4.603 11.251 1.00 1.96 C ATOM 647 O HIS A 43 -4.057 -4.657 12.330 1.00 3.26 O ATOM 648 CB HIS A 43 -3.394 -7.165 11.024 1.00 1.66 C ATOM 649 CG HIS A 43 -3.444 -8.172 9.901 1.00 1.46 C ATOM 650 ND1 HIS A 43 -4.445 -9.098 9.722 1.00 1.90 N ATOM 651 CD2 HIS A 43 -2.694 -8.154 8.752 1.00 1.40 C ATOM 652 CE1 HIS A 43 -4.300 -9.630 8.498 1.00 2.17 C ATOM 653 NE2 HIS A 43 -3.271 -9.056 7.853 1.00 1.97 N ATOM 0 H HIS A 43 -1.074 -6.418 11.472 1.00 1.19 H new ATOM 0 HA HIS A 43 -3.094 -5.760 9.510 1.00 1.53 H new ATOM 0 HB2 HIS A 43 -2.773 -7.555 11.830 1.00 1.66 H new ATOM 0 HB3 HIS A 43 -4.396 -7.029 11.431 1.00 1.66 H new ATOM 0 HD2 HIS A 43 -1.816 -7.551 8.574 1.00 1.40 H new ATOM 0 HE1 HIS A 43 -4.924 -10.411 8.089 1.00 2.17 H new ATOM 0 HE2 HIS A 43 -2.970 -9.242 6.896 1.00 1.97 H new ATOM 661 N THR A 44 -3.262 -3.475 10.597 1.00 1.20 N ATOM 662 CA THR A 44 -3.644 -2.144 10.997 1.00 1.41 C ATOM 663 C THR A 44 -5.055 -1.826 10.496 1.00 1.56 C ATOM 664 O THR A 44 -5.348 -0.662 10.222 1.00 1.83 O ATOM 665 CB THR A 44 -2.570 -1.187 10.436 1.00 1.39 C ATOM 666 OG1 THR A 44 -2.778 0.130 10.912 1.00 1.76 O ATOM 667 CG2 THR A 44 -2.413 -1.164 8.902 1.00 1.29 C ATOM 0 H THR A 44 -2.779 -3.473 9.699 1.00 1.20 H new ATOM 0 HA THR A 44 -3.687 -2.037 12.081 1.00 1.41 H new ATOM 0 HB THR A 44 -1.632 -1.599 10.810 1.00 1.39 H new ATOM 0 HG1 THR A 44 -3.731 0.352 10.853 1.00 1.76 H new ATOM 0 HG21 THR A 44 -1.631 -0.456 8.627 1.00 1.29 H new ATOM 0 HG22 THR A 44 -2.143 -2.159 8.549 1.00 1.29 H new ATOM 0 HG23 THR A 44 -3.355 -0.860 8.444 1.00 1.29 H new ATOM 675 N GLY A 45 -5.905 -2.828 10.261 1.00 1.51 N ATOM 676 CA GLY A 45 -7.126 -2.646 9.496 1.00 1.64 C ATOM 677 C GLY A 45 -6.781 -2.639 8.014 1.00 1.64 C ATOM 678 O GLY A 45 -7.329 -3.408 7.229 1.00 2.28 O ATOM 0 H GLY A 45 -5.762 -3.781 10.596 1.00 1.51 H new ATOM 0 HA2 GLY A 45 -7.831 -3.447 9.715 1.00 1.64 H new ATOM 0 HA3 GLY A 45 -7.610 -1.710 9.775 1.00 1.64 H new ATOM 682 N ALA A 46 -5.837 -1.782 7.642 1.00 1.59 N ATOM 683 CA ALA A 46 -5.423 -1.551 6.279 1.00 1.66 C ATOM 684 C ALA A 46 -6.615 -1.105 5.444 1.00 1.53 C ATOM 685 O ALA A 46 -7.012 -1.739 4.467 1.00 1.77 O ATOM 686 CB ALA A 46 -4.651 -2.747 5.717 1.00 2.06 C ATOM 0 H ALA A 46 -5.324 -1.211 8.314 1.00 1.59 H new ATOM 0 HA ALA A 46 -4.707 -0.730 6.243 1.00 1.66 H new ATOM 0 HB1 ALA A 46 -4.355 -2.538 4.689 1.00 2.06 H new ATOM 0 HB2 ALA A 46 -3.762 -2.923 6.322 1.00 2.06 H new ATOM 0 HB3 ALA A 46 -5.286 -3.633 5.739 1.00 2.06 H new ATOM 692 N ASP A 47 -7.182 0.024 5.852 1.00 1.71 N ATOM 693 CA ASP A 47 -8.007 0.869 5.012 1.00 2.10 C ATOM 694 C ASP A 47 -7.030 1.679 4.173 1.00 2.37 C ATOM 695 O ASP A 47 -6.539 2.717 4.625 1.00 3.80 O ATOM 696 CB ASP A 47 -8.872 1.774 5.889 1.00 2.57 C ATOM 697 CG ASP A 47 -9.625 2.807 5.087 1.00 3.35 C ATOM 698 OD1 ASP A 47 -9.646 2.760 3.841 1.00 3.69 O ATOM 699 OD2 ASP A 47 -10.264 3.657 5.737 1.00 4.23 O ATOM 0 H ASP A 47 -7.075 0.382 6.801 1.00 1.71 H new ATOM 0 HA ASP A 47 -8.687 0.299 4.378 1.00 2.10 H new ATOM 0 HB2 ASP A 47 -9.582 1.163 6.447 1.00 2.57 H new ATOM 0 HB3 ASP A 47 -8.240 2.277 6.621 1.00 2.57 H new ATOM 704 N TYR A 48 -6.674 1.130 3.017 1.00 1.36 N ATOM 705 CA TYR A 48 -5.659 1.630 2.108 1.00 1.33 C ATOM 706 C TYR A 48 -6.181 1.439 0.689 1.00 1.17 C ATOM 707 O TYR A 48 -7.265 0.878 0.510 1.00 1.24 O ATOM 708 CB TYR A 48 -4.372 0.822 2.336 1.00 1.40 C ATOM 709 CG TYR A 48 -3.753 0.965 3.715 1.00 2.86 C ATOM 710 CD1 TYR A 48 -3.628 2.237 4.305 1.00 4.28 C ATOM 711 CD2 TYR A 48 -3.109 -0.137 4.309 1.00 3.39 C ATOM 712 CE1 TYR A 48 -2.893 2.398 5.489 1.00 5.79 C ATOM 713 CE2 TYR A 48 -2.404 0.021 5.518 1.00 4.96 C ATOM 714 CZ TYR A 48 -2.297 1.290 6.108 1.00 6.03 C ATOM 715 OH TYR A 48 -1.491 1.474 7.193 1.00 7.65 O ATOM 0 H TYR A 48 -7.113 0.276 2.673 1.00 1.36 H new ATOM 0 HA TYR A 48 -5.442 2.685 2.274 1.00 1.33 H new ATOM 0 HB2 TYR A 48 -4.588 -0.232 2.160 1.00 1.40 H new ATOM 0 HB3 TYR A 48 -3.635 1.125 1.592 1.00 1.40 H new ATOM 0 HD1 TYR A 48 -4.100 3.092 3.844 1.00 4.28 H new ATOM 0 HD2 TYR A 48 -3.156 -1.107 3.836 1.00 3.39 H new ATOM 0 HE1 TYR A 48 -2.786 3.380 5.926 1.00 5.79 H new ATOM 0 HE2 TYR A 48 -1.946 -0.835 5.991 1.00 4.96 H new ATOM 0 HH TYR A 48 -2.043 1.596 7.993 1.00 7.65 H new ATOM 725 N TYR A 49 -5.450 1.899 -0.325 1.00 1.08 N ATOM 726 CA TYR A 49 -5.821 1.575 -1.694 1.00 1.00 C ATOM 727 C TYR A 49 -5.479 0.115 -1.986 1.00 1.14 C ATOM 728 O TYR A 49 -4.421 -0.393 -1.599 1.00 1.36 O ATOM 729 CB TYR A 49 -5.188 2.525 -2.710 1.00 0.84 C ATOM 730 CG TYR A 49 -5.572 3.974 -2.502 1.00 0.78 C ATOM 731 CD1 TYR A 49 -6.912 4.380 -2.651 1.00 0.87 C ATOM 732 CD2 TYR A 49 -4.608 4.896 -2.060 1.00 1.08 C ATOM 733 CE1 TYR A 49 -7.293 5.692 -2.320 1.00 0.99 C ATOM 734 CE2 TYR A 49 -4.996 6.200 -1.725 1.00 1.32 C ATOM 735 CZ TYR A 49 -6.336 6.593 -1.830 1.00 1.18 C ATOM 736 OH TYR A 49 -6.688 7.860 -1.479 1.00 1.51 O ATOM 0 H TYR A 49 -4.619 2.482 -0.226 1.00 1.08 H new ATOM 0 HA TYR A 49 -6.898 1.709 -1.796 1.00 1.00 H new ATOM 0 HB2 TYR A 49 -4.103 2.433 -2.655 1.00 0.84 H new ATOM 0 HB3 TYR A 49 -5.483 2.220 -3.714 1.00 0.84 H new ATOM 0 HD1 TYR A 49 -7.649 3.682 -3.020 1.00 0.87 H new ATOM 0 HD2 TYR A 49 -3.572 4.601 -1.979 1.00 1.08 H new ATOM 0 HE1 TYR A 49 -8.319 6.005 -2.443 1.00 0.99 H new ATOM 0 HE2 TYR A 49 -4.256 6.908 -1.383 1.00 1.32 H new ATOM 0 HH TYR A 49 -5.897 8.343 -1.160 1.00 1.51 H new ATOM 746 N SER A 50 -6.419 -0.547 -2.644 1.00 1.10 N ATOM 747 CA SER A 50 -6.437 -1.936 -3.047 1.00 1.11 C ATOM 748 C SER A 50 -5.941 -2.026 -4.482 1.00 1.10 C ATOM 749 O SER A 50 -4.934 -2.659 -4.790 1.00 1.52 O ATOM 750 CB SER A 50 -7.907 -2.362 -2.964 1.00 1.18 C ATOM 751 OG SER A 50 -8.730 -1.258 -3.333 1.00 1.35 O ATOM 0 H SER A 50 -7.273 -0.071 -2.936 1.00 1.10 H new ATOM 0 HA SER A 50 -5.805 -2.570 -2.425 1.00 1.11 H new ATOM 0 HB2 SER A 50 -8.092 -3.208 -3.626 1.00 1.18 H new ATOM 0 HB3 SER A 50 -8.148 -2.690 -1.953 1.00 1.18 H new ATOM 0 HG SER A 50 -9.673 -1.522 -3.284 1.00 1.35 H new ATOM 757 N SER A 51 -6.675 -1.377 -5.372 1.00 1.19 N ATOM 758 CA SER A 51 -6.340 -1.232 -6.764 1.00 1.28 C ATOM 759 C SER A 51 -5.188 -0.242 -6.946 1.00 1.17 C ATOM 760 O SER A 51 -5.173 0.844 -6.363 1.00 1.03 O ATOM 761 CB SER A 51 -7.618 -0.813 -7.489 1.00 1.54 C ATOM 762 OG SER A 51 -8.307 0.132 -6.691 1.00 1.92 O ATOM 0 H SER A 51 -7.554 -0.922 -5.126 1.00 1.19 H new ATOM 0 HA SER A 51 -5.979 -2.168 -7.190 1.00 1.28 H new ATOM 0 HB2 SER A 51 -7.377 -0.382 -8.461 1.00 1.54 H new ATOM 0 HB3 SER A 51 -8.249 -1.682 -7.674 1.00 1.54 H new ATOM 0 HG SER A 51 -8.768 0.775 -7.270 1.00 1.92 H new ATOM 768 N TYR A 52 -4.240 -0.599 -7.812 1.00 1.29 N ATOM 769 CA TYR A 52 -3.186 0.308 -8.239 1.00 1.25 C ATOM 770 C TYR A 52 -3.815 1.583 -8.770 1.00 1.18 C ATOM 771 O TYR A 52 -3.418 2.690 -8.414 1.00 1.04 O ATOM 772 CB TYR A 52 -2.337 -0.325 -9.348 1.00 1.45 C ATOM 773 CG TYR A 52 -1.380 0.659 -9.995 1.00 1.48 C ATOM 774 CD1 TYR A 52 -0.168 0.982 -9.361 1.00 1.32 C ATOM 775 CD2 TYR A 52 -1.739 1.318 -11.189 1.00 1.84 C ATOM 776 CE1 TYR A 52 0.700 1.917 -9.941 1.00 1.48 C ATOM 777 CE2 TYR A 52 -0.866 2.256 -11.763 1.00 2.01 C ATOM 778 CZ TYR A 52 0.364 2.538 -11.150 1.00 1.81 C ATOM 779 OH TYR A 52 1.326 3.245 -11.801 1.00 2.19 O ATOM 0 H TYR A 52 -4.185 -1.526 -8.235 1.00 1.29 H new ATOM 0 HA TYR A 52 -2.544 0.523 -7.385 1.00 1.25 H new ATOM 0 HB2 TYR A 52 -1.768 -1.157 -8.933 1.00 1.45 H new ATOM 0 HB3 TYR A 52 -2.996 -0.738 -10.112 1.00 1.45 H new ATOM 0 HD1 TYR A 52 0.095 0.509 -8.426 1.00 1.32 H new ATOM 0 HD2 TYR A 52 -2.685 1.101 -11.662 1.00 1.84 H new ATOM 0 HE1 TYR A 52 1.632 2.160 -9.453 1.00 1.48 H new ATOM 0 HE2 TYR A 52 -1.142 2.761 -12.677 1.00 2.01 H new ATOM 0 HH TYR A 52 1.109 4.200 -11.768 1.00 2.19 H new ATOM 789 N ARG A 53 -4.754 1.410 -9.697 1.00 1.36 N ATOM 790 CA ARG A 53 -5.337 2.525 -10.407 1.00 1.38 C ATOM 791 C ARG A 53 -5.972 3.511 -9.428 1.00 1.15 C ATOM 792 O ARG A 53 -6.019 4.702 -9.718 1.00 1.24 O ATOM 793 CB ARG A 53 -6.357 2.004 -11.423 1.00 1.71 C ATOM 794 CG ARG A 53 -6.733 3.066 -12.460 1.00 1.58 C ATOM 795 CD ARG A 53 -5.620 3.209 -13.506 1.00 2.77 C ATOM 796 NE ARG A 53 -6.116 3.763 -14.771 1.00 3.54 N ATOM 797 CZ ARG A 53 -6.891 3.102 -15.646 1.00 4.30 C ATOM 798 NH1 ARG A 53 -7.358 1.883 -15.369 1.00 4.76 N ATOM 799 NH2 ARG A 53 -7.220 3.665 -16.806 1.00 5.32 N ATOM 0 H ARG A 53 -5.123 0.499 -9.969 1.00 1.36 H new ATOM 0 HA ARG A 53 -4.557 3.062 -10.946 1.00 1.38 H new ATOM 0 HB2 ARG A 53 -5.948 1.131 -11.931 1.00 1.71 H new ATOM 0 HB3 ARG A 53 -7.255 1.676 -10.899 1.00 1.71 H new ATOM 0 HG2 ARG A 53 -7.667 2.791 -12.949 1.00 1.58 H new ATOM 0 HG3 ARG A 53 -6.901 4.023 -11.966 1.00 1.58 H new ATOM 0 HD2 ARG A 53 -4.834 3.854 -13.112 1.00 2.77 H new ATOM 0 HD3 ARG A 53 -5.169 2.234 -13.690 1.00 2.77 H new ATOM 0 HE ARG A 53 -5.853 4.721 -15.003 1.00 3.54 H new ATOM 0 HH11 ARG A 53 -7.128 1.438 -14.480 1.00 4.76 H new ATOM 0 HH12 ARG A 53 -7.945 1.396 -16.046 1.00 4.76 H new ATOM 0 HH21 ARG A 53 -6.883 4.601 -17.032 1.00 5.32 H new ATOM 0 HH22 ARG A 53 -7.809 3.161 -17.469 1.00 5.32 H new ATOM 813 N ASP A 54 -6.490 3.043 -8.289 1.00 1.00 N ATOM 814 CA ASP A 54 -7.056 3.954 -7.307 1.00 0.84 C ATOM 815 C ASP A 54 -5.948 4.781 -6.698 1.00 0.69 C ATOM 816 O ASP A 54 -6.045 5.997 -6.714 1.00 0.76 O ATOM 817 CB ASP A 54 -7.876 3.243 -6.232 1.00 0.93 C ATOM 818 CG ASP A 54 -9.305 3.114 -6.695 1.00 1.30 C ATOM 819 OD1 ASP A 54 -9.530 2.359 -7.665 1.00 2.18 O ATOM 820 OD2 ASP A 54 -10.163 3.880 -6.206 1.00 2.27 O ATOM 0 H ASP A 54 -6.527 2.056 -8.032 1.00 1.00 H new ATOM 0 HA ASP A 54 -7.759 4.607 -7.825 1.00 0.84 H new ATOM 0 HB2 ASP A 54 -7.457 2.257 -6.032 1.00 0.93 H new ATOM 0 HB3 ASP A 54 -7.834 3.803 -5.298 1.00 0.93 H new ATOM 825 N CYS A 55 -4.883 4.158 -6.194 1.00 0.60 N ATOM 826 CA CYS A 55 -3.766 4.941 -5.678 1.00 0.56 C ATOM 827 C CYS A 55 -3.275 5.951 -6.701 1.00 0.77 C ATOM 828 O CYS A 55 -3.113 7.132 -6.399 1.00 0.90 O ATOM 829 CB CYS A 55 -2.614 4.030 -5.266 1.00 0.53 C ATOM 830 SG CYS A 55 -1.152 4.928 -4.699 1.00 0.70 S ATOM 0 H CYS A 55 -4.772 3.146 -6.133 1.00 0.60 H new ATOM 0 HA CYS A 55 -4.127 5.483 -4.804 1.00 0.56 H new ATOM 0 HB2 CYS A 55 -2.953 3.365 -4.471 1.00 0.53 H new ATOM 0 HB3 CYS A 55 -2.339 3.401 -6.112 1.00 0.53 H new ATOM 835 N PHE A 56 -3.033 5.474 -7.920 1.00 0.90 N ATOM 836 CA PHE A 56 -2.530 6.303 -8.997 1.00 1.13 C ATOM 837 C PHE A 56 -3.480 7.476 -9.217 1.00 1.28 C ATOM 838 O PHE A 56 -3.097 8.630 -9.080 1.00 1.36 O ATOM 839 CB PHE A 56 -2.325 5.458 -10.261 1.00 1.27 C ATOM 840 CG PHE A 56 -1.495 6.171 -11.308 1.00 1.46 C ATOM 841 CD1 PHE A 56 -0.090 6.133 -11.241 1.00 1.39 C ATOM 842 CD2 PHE A 56 -2.129 7.054 -12.202 1.00 1.64 C ATOM 843 CE1 PHE A 56 0.675 6.993 -12.046 1.00 1.36 C ATOM 844 CE2 PHE A 56 -1.364 7.919 -13.000 1.00 1.68 C ATOM 845 CZ PHE A 56 0.038 7.889 -12.923 1.00 1.50 C ATOM 0 H PHE A 56 -3.182 4.500 -8.182 1.00 0.90 H new ATOM 0 HA PHE A 56 -1.556 6.715 -8.735 1.00 1.13 H new ATOM 0 HB2 PHE A 56 -1.838 4.521 -9.992 1.00 1.27 H new ATOM 0 HB3 PHE A 56 -3.296 5.202 -10.684 1.00 1.27 H new ATOM 0 HD1 PHE A 56 0.400 5.443 -10.571 1.00 1.39 H new ATOM 0 HD2 PHE A 56 -3.207 7.066 -12.274 1.00 1.64 H new ATOM 0 HE1 PHE A 56 1.753 6.966 -11.991 1.00 1.36 H new ATOM 0 HE2 PHE A 56 -1.853 8.607 -13.673 1.00 1.68 H new ATOM 0 HZ PHE A 56 0.627 8.554 -13.537 1.00 1.50 H new ATOM 855 N ASN A 57 -4.740 7.201 -9.533 1.00 1.36 N ATOM 856 CA ASN A 57 -5.670 8.263 -9.891 1.00 1.56 C ATOM 857 C ASN A 57 -5.950 9.170 -8.699 1.00 1.51 C ATOM 858 O ASN A 57 -6.143 10.377 -8.867 1.00 1.73 O ATOM 859 CB ASN A 57 -6.997 7.709 -10.424 1.00 1.63 C ATOM 860 CG ASN A 57 -6.893 6.945 -11.736 1.00 2.40 C ATOM 861 OD1 ASN A 57 -5.830 6.830 -12.342 1.00 3.63 O ATOM 862 ND2 ASN A 57 -8.011 6.393 -12.191 1.00 2.64 N ATOM 0 H ASN A 57 -5.137 6.262 -9.549 1.00 1.36 H new ATOM 0 HA ASN A 57 -5.192 8.839 -10.683 1.00 1.56 H new ATOM 0 HB2 ASN A 57 -7.428 7.050 -9.670 1.00 1.63 H new ATOM 0 HB3 ASN A 57 -7.692 8.538 -10.557 1.00 1.63 H new ATOM 0 HD21 ASN A 57 -7.999 5.860 -13.061 1.00 2.64 H new ATOM 0 HD22 ASN A 57 -8.882 6.502 -11.671 1.00 2.64 H new ATOM 869 N ALA A 58 -5.931 8.622 -7.487 1.00 1.31 N ATOM 870 CA ALA A 58 -6.277 9.388 -6.313 1.00 1.39 C ATOM 871 C ALA A 58 -5.151 10.372 -6.073 1.00 1.62 C ATOM 872 O ALA A 58 -5.407 11.547 -5.821 1.00 2.21 O ATOM 873 CB ALA A 58 -6.438 8.468 -5.098 1.00 1.21 C ATOM 0 H ALA A 58 -5.679 7.651 -7.301 1.00 1.31 H new ATOM 0 HA ALA A 58 -7.224 9.907 -6.462 1.00 1.39 H new ATOM 0 HB1 ALA A 58 -6.699 9.063 -4.223 1.00 1.21 H new ATOM 0 HB2 ALA A 58 -7.229 7.743 -5.293 1.00 1.21 H new ATOM 0 HB3 ALA A 58 -5.501 7.942 -4.913 1.00 1.21 H new ATOM 879 N CYS A 59 -3.907 9.903 -6.146 1.00 1.35 N ATOM 880 CA CYS A 59 -2.789 10.645 -5.597 1.00 1.45 C ATOM 881 C CYS A 59 -1.785 11.108 -6.643 1.00 1.61 C ATOM 882 O CYS A 59 -0.832 11.768 -6.239 1.00 1.79 O ATOM 883 CB CYS A 59 -2.113 9.832 -4.488 1.00 1.25 C ATOM 884 SG CYS A 59 -3.030 9.791 -2.934 1.00 2.03 S ATOM 0 H CYS A 59 -3.655 9.015 -6.580 1.00 1.35 H new ATOM 0 HA CYS A 59 -3.198 11.562 -5.172 1.00 1.45 H new ATOM 0 HB2 CYS A 59 -1.969 8.810 -4.839 1.00 1.25 H new ATOM 0 HB3 CYS A 59 -1.123 10.247 -4.301 1.00 1.25 H new ATOM 889 N ILE A 60 -1.912 10.802 -7.937 1.00 1.62 N ATOM 890 CA ILE A 60 -0.956 11.267 -8.943 1.00 1.75 C ATOM 891 C ILE A 60 -1.654 12.313 -9.801 1.00 1.84 C ATOM 892 O ILE A 60 -2.713 11.978 -10.368 1.00 2.99 O ATOM 893 CB ILE A 60 -0.372 10.103 -9.770 1.00 1.77 C ATOM 894 CG1 ILE A 60 0.288 9.035 -8.881 1.00 1.66 C ATOM 895 CG2 ILE A 60 0.653 10.633 -10.788 1.00 1.99 C ATOM 896 CD1 ILE A 60 1.639 9.472 -8.314 1.00 2.02 C ATOM 0 H ILE A 60 -2.670 10.232 -8.312 1.00 1.62 H new ATOM 0 HA ILE A 60 -0.092 11.721 -8.457 1.00 1.75 H new ATOM 0 HB ILE A 60 -1.204 9.633 -10.295 1.00 1.77 H new ATOM 0 HG12 ILE A 60 -0.383 8.793 -8.057 1.00 1.66 H new ATOM 0 HG13 ILE A 60 0.423 8.122 -9.461 1.00 1.66 H new ATOM 0 HG21 ILE A 60 1.057 9.801 -11.365 1.00 1.99 H new ATOM 0 HG22 ILE A 60 0.166 11.338 -11.461 1.00 1.99 H new ATOM 0 HG23 ILE A 60 1.463 11.136 -10.260 1.00 1.99 H new ATOM 0 HD11 ILE A 60 2.050 8.673 -7.697 1.00 2.02 H new ATOM 0 HD12 ILE A 60 2.325 9.687 -9.133 1.00 2.02 H new ATOM 0 HD13 ILE A 60 1.506 10.368 -7.707 1.00 2.02 H new TER 908 ILE A 60