USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 580 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 41 SER OG : rot 180:sc= -0.989 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= -1.27 USER MOD Set 2.1: A 15 GLN : amide:sc= -0.802 K(o=-1.8,f=-3.2) USER MOD Set 2.2: A 55 THR OG1 : rot 159:sc= -1.01 USER MOD Single : A 1 SER N :NH3+ 165:sc= -0.125 (180deg=-0.363) USER MOD Single : A 1 SER OG : rot 120:sc= -1.21 USER MOD Single : A 2 HIS : no HD1:sc= -0.375 X(o=-0.38,f=-0.26) USER MOD Single : A 3 SER OG : rot -161:sc= -1.24! USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -150:sc= -1.5 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0263 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot -176:sc= -0.159 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.796 K(o=-0.8,f=-3.3!) USER MOD Single : A 40 SER OG : rot -3:sc= 1.01 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= -0.828 USER MOD Single : A 72 THR OG1 : rot 50:sc= -0.422 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 170:sc= 0 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.101 -2.747 13.000 1.00 6.14 N ATOM 2 CA SER A 1 -2.838 -2.059 11.954 1.00 5.24 C ATOM 3 C SER A 1 -3.015 -2.980 10.745 1.00 3.88 C ATOM 4 O SER A 1 -3.243 -2.511 9.631 1.00 4.19 O ATOM 5 CB SER A 1 -2.129 -0.768 11.539 1.00 6.25 C ATOM 6 OG SER A 1 -1.728 0.007 12.665 1.00 7.59 O ATOM 0 H1 SER A 1 -1.765 -2.055 13.701 1.00 6.14 H new ATOM 0 H2 SER A 1 -2.723 -3.438 13.466 1.00 6.14 H new ATOM 0 H3 SER A 1 -1.286 -3.241 12.583 1.00 6.14 H new ATOM 0 HA SER A 1 -3.820 -1.793 12.346 1.00 5.24 H new ATOM 0 HB2 SER A 1 -1.254 -1.013 10.937 1.00 6.25 H new ATOM 0 HB3 SER A 1 -2.793 -0.176 10.910 1.00 6.25 H new ATOM 0 HG SER A 1 -0.755 0.120 12.654 1.00 7.59 H new ATOM 12 N HIS A 2 -2.904 -4.273 11.006 1.00 3.57 N ATOM 13 CA HIS A 2 -3.049 -5.265 9.954 1.00 3.34 C ATOM 14 C HIS A 2 -1.854 -5.179 9.001 1.00 2.62 C ATOM 15 O HIS A 2 -1.422 -4.087 8.638 1.00 2.91 O ATOM 16 CB HIS A 2 -4.391 -5.104 9.237 1.00 4.82 C ATOM 17 CG HIS A 2 -5.540 -4.757 10.154 1.00 5.70 C ATOM 18 ND1 HIS A 2 -6.526 -3.848 9.812 1.00 6.99 N ATOM 19 CD2 HIS A 2 -5.849 -5.209 11.404 1.00 6.05 C ATOM 20 CE1 HIS A 2 -7.383 -3.764 10.818 1.00 7.73 C ATOM 21 NE2 HIS A 2 -6.963 -4.606 11.804 1.00 7.15 N ATOM 0 H HIS A 2 -2.715 -4.658 11.932 1.00 3.57 H new ATOM 0 HA HIS A 2 -3.053 -6.264 10.389 1.00 3.34 H new ATOM 0 HB2 HIS A 2 -4.296 -4.325 8.480 1.00 4.82 H new ATOM 0 HB3 HIS A 2 -4.625 -6.031 8.713 1.00 4.82 H new ATOM 0 HD2 HIS A 2 -5.284 -5.934 11.971 1.00 6.05 H new ATOM 0 HE1 HIS A 2 -8.262 -3.137 10.851 1.00 7.73 H new ATOM 0 HE2 HIS A 2 -7.427 -4.749 12.701 1.00 7.15 H new ATOM 29 N SER A 3 -1.356 -6.348 8.622 1.00 2.80 N ATOM 30 CA SER A 3 -0.221 -6.419 7.719 1.00 2.22 C ATOM 31 C SER A 3 -0.302 -5.293 6.686 1.00 1.93 C ATOM 32 O SER A 3 -1.391 -4.820 6.363 1.00 2.31 O ATOM 33 CB SER A 3 -0.159 -7.778 7.019 1.00 2.35 C ATOM 34 OG SER A 3 -1.024 -7.836 5.888 1.00 2.85 O ATOM 0 H SER A 3 -1.718 -7.252 8.924 1.00 2.80 H new ATOM 0 HA SER A 3 0.690 -6.300 8.305 1.00 2.22 H new ATOM 0 HB2 SER A 3 0.865 -7.976 6.703 1.00 2.35 H new ATOM 0 HB3 SER A 3 -0.432 -8.562 7.725 1.00 2.35 H new ATOM 0 HG SER A 3 -1.193 -8.772 5.653 1.00 2.85 H new ATOM 40 N VAL A 4 0.864 -4.898 6.197 1.00 1.62 N ATOM 41 CA VAL A 4 0.938 -3.836 5.208 1.00 1.49 C ATOM 42 C VAL A 4 1.911 -4.245 4.099 1.00 1.42 C ATOM 43 O VAL A 4 2.282 -3.426 3.261 1.00 1.79 O ATOM 44 CB VAL A 4 1.322 -2.518 5.883 1.00 1.80 C ATOM 45 CG1 VAL A 4 2.713 -2.608 6.513 1.00 2.59 C ATOM 46 CG2 VAL A 4 1.242 -1.353 4.893 1.00 1.91 C ATOM 0 H VAL A 4 1.765 -5.294 6.467 1.00 1.62 H new ATOM 0 HA VAL A 4 -0.036 -3.677 4.745 1.00 1.49 H new ATOM 0 HB VAL A 4 0.605 -2.329 6.682 1.00 1.80 H new ATOM 0 HG11 VAL A 4 2.961 -1.658 6.986 1.00 2.59 H new ATOM 0 HG12 VAL A 4 2.722 -3.399 7.262 1.00 2.59 H new ATOM 0 HG13 VAL A 4 3.449 -2.831 5.740 1.00 2.59 H new ATOM 0 HG21 VAL A 4 1.520 -0.427 5.397 1.00 1.91 H new ATOM 0 HG22 VAL A 4 1.925 -1.533 4.063 1.00 1.91 H new ATOM 0 HG23 VAL A 4 0.224 -1.268 4.513 1.00 1.91 H new ATOM 56 N LYS A 5 2.296 -5.512 4.133 1.00 1.37 N ATOM 57 CA LYS A 5 3.218 -6.040 3.142 1.00 1.35 C ATOM 58 C LYS A 5 2.679 -5.745 1.740 1.00 1.40 C ATOM 59 O LYS A 5 1.510 -6.002 1.455 1.00 1.96 O ATOM 60 CB LYS A 5 3.488 -7.525 3.397 1.00 1.46 C ATOM 61 CG LYS A 5 4.483 -7.712 4.543 1.00 2.44 C ATOM 62 CD LYS A 5 5.796 -8.312 4.037 1.00 2.95 C ATOM 63 CE LYS A 5 6.622 -7.266 3.285 1.00 3.61 C ATOM 64 NZ LYS A 5 8.042 -7.336 3.693 1.00 4.98 N ATOM 0 H LYS A 5 1.986 -6.188 4.831 1.00 1.37 H new ATOM 0 HA LYS A 5 4.186 -5.545 3.222 1.00 1.35 H new ATOM 0 HB2 LYS A 5 2.553 -8.032 3.636 1.00 1.46 H new ATOM 0 HB3 LYS A 5 3.880 -7.988 2.491 1.00 1.46 H new ATOM 0 HG2 LYS A 5 4.678 -6.752 5.020 1.00 2.44 H new ATOM 0 HG3 LYS A 5 4.050 -8.363 5.302 1.00 2.44 H new ATOM 0 HD2 LYS A 5 6.371 -8.699 4.878 1.00 2.95 H new ATOM 0 HD3 LYS A 5 5.585 -9.156 3.380 1.00 2.95 H new ATOM 0 HE2 LYS A 5 6.538 -7.431 2.211 1.00 3.61 H new ATOM 0 HE3 LYS A 5 6.228 -6.270 3.486 1.00 3.61 H new ATOM 0 HZ1 LYS A 5 8.588 -6.620 3.173 1.00 4.98 H new ATOM 0 HZ2 LYS A 5 8.119 -7.156 4.714 1.00 4.98 H new ATOM 0 HZ3 LYS A 5 8.419 -8.281 3.479 1.00 4.98 H new ATOM 78 N ILE A 6 3.555 -5.209 0.904 1.00 1.60 N ATOM 79 CA ILE A 6 3.182 -4.876 -0.460 1.00 1.63 C ATOM 80 C ILE A 6 2.318 -6.000 -1.035 1.00 1.46 C ATOM 81 O ILE A 6 2.568 -7.176 -0.776 1.00 2.27 O ATOM 82 CB ILE A 6 4.426 -4.567 -1.295 1.00 1.94 C ATOM 83 CG1 ILE A 6 5.250 -5.833 -1.541 1.00 2.15 C ATOM 84 CG2 ILE A 6 5.257 -3.457 -0.651 1.00 3.86 C ATOM 85 CD1 ILE A 6 6.434 -5.911 -0.575 1.00 2.19 C ATOM 0 H ILE A 6 4.523 -4.997 1.145 1.00 1.60 H new ATOM 0 HA ILE A 6 2.580 -3.968 -0.481 1.00 1.63 H new ATOM 0 HB ILE A 6 4.101 -4.201 -2.269 1.00 1.94 H new ATOM 0 HG12 ILE A 6 4.618 -6.712 -1.419 1.00 2.15 H new ATOM 0 HG13 ILE A 6 5.613 -5.841 -2.569 1.00 2.15 H new ATOM 0 HG21 ILE A 6 6.135 -3.257 -1.265 1.00 3.86 H new ATOM 0 HG22 ILE A 6 4.656 -2.551 -0.572 1.00 3.86 H new ATOM 0 HG23 ILE A 6 5.573 -3.770 0.344 1.00 3.86 H new ATOM 0 HD11 ILE A 6 7.004 -6.820 -0.770 1.00 2.19 H new ATOM 0 HD12 ILE A 6 7.077 -5.042 -0.716 1.00 2.19 H new ATOM 0 HD13 ILE A 6 6.066 -5.927 0.451 1.00 2.19 H new ATOM 97 N TYR A 7 1.319 -5.598 -1.808 1.00 0.81 N ATOM 98 CA TYR A 7 0.416 -6.556 -2.423 1.00 0.63 C ATOM 99 C TYR A 7 -0.669 -5.845 -3.235 1.00 0.48 C ATOM 100 O TYR A 7 -0.746 -4.617 -3.232 1.00 0.50 O ATOM 101 CB TYR A 7 -0.243 -7.315 -1.269 1.00 0.62 C ATOM 102 CG TYR A 7 0.440 -8.641 -0.927 1.00 0.86 C ATOM 103 CD1 TYR A 7 0.563 -9.623 -1.888 1.00 2.33 C ATOM 104 CD2 TYR A 7 0.933 -8.854 0.345 1.00 1.67 C ATOM 105 CE1 TYR A 7 1.206 -10.870 -1.566 1.00 2.75 C ATOM 106 CE2 TYR A 7 1.576 -10.102 0.668 1.00 1.71 C ATOM 107 CZ TYR A 7 1.680 -11.048 -0.303 1.00 1.70 C ATOM 108 OH TYR A 7 2.288 -12.227 0.002 1.00 2.16 O ATOM 0 H TYR A 7 1.115 -4.622 -2.022 1.00 0.81 H new ATOM 0 HA TYR A 7 0.959 -7.214 -3.101 1.00 0.63 H new ATOM 0 HB2 TYR A 7 -0.244 -6.680 -0.383 1.00 0.62 H new ATOM 0 HB3 TYR A 7 -1.285 -7.510 -1.523 1.00 0.62 H new ATOM 0 HD1 TYR A 7 0.177 -9.456 -2.883 1.00 2.33 H new ATOM 0 HD2 TYR A 7 0.837 -8.085 1.097 1.00 1.67 H new ATOM 0 HE1 TYR A 7 1.310 -11.646 -2.310 1.00 2.75 H new ATOM 0 HE2 TYR A 7 1.966 -10.282 1.659 1.00 1.71 H new ATOM 0 HH TYR A 7 2.577 -12.213 0.938 1.00 2.16 H new ATOM 118 N ASP A 8 -1.479 -6.647 -3.910 1.00 0.49 N ATOM 119 CA ASP A 8 -2.556 -6.109 -4.724 1.00 0.53 C ATOM 120 C ASP A 8 -3.795 -5.901 -3.851 1.00 0.64 C ATOM 121 O ASP A 8 -4.914 -6.177 -4.280 1.00 0.86 O ATOM 122 CB ASP A 8 -2.928 -7.075 -5.851 1.00 0.70 C ATOM 123 CG ASP A 8 -3.766 -8.280 -5.420 1.00 0.95 C ATOM 124 OD1 ASP A 8 -3.298 -9.001 -4.513 1.00 2.00 O ATOM 125 OD2 ASP A 8 -4.856 -8.453 -6.007 1.00 1.85 O ATOM 0 H ASP A 8 -1.411 -7.665 -3.910 1.00 0.49 H new ATOM 0 HA ASP A 8 -2.216 -5.166 -5.153 1.00 0.53 H new ATOM 0 HB2 ASP A 8 -3.477 -6.524 -6.615 1.00 0.70 H new ATOM 0 HB3 ASP A 8 -2.011 -7.437 -6.316 1.00 0.70 H new ATOM 130 N THR A 9 -3.553 -5.415 -2.643 1.00 0.59 N ATOM 131 CA THR A 9 -4.636 -5.166 -1.705 1.00 0.71 C ATOM 132 C THR A 9 -5.042 -3.691 -1.739 1.00 0.69 C ATOM 133 O THR A 9 -4.505 -2.879 -0.988 1.00 0.72 O ATOM 134 CB THR A 9 -4.183 -5.641 -0.323 1.00 0.84 C ATOM 135 OG1 THR A 9 -5.296 -5.362 0.522 1.00 0.99 O ATOM 136 CG2 THR A 9 -3.055 -4.779 0.251 1.00 0.84 C ATOM 0 H THR A 9 -2.623 -5.187 -2.291 1.00 0.59 H new ATOM 0 HA THR A 9 -5.532 -5.723 -1.978 1.00 0.71 H new ATOM 0 HB THR A 9 -3.853 -6.678 -0.386 1.00 0.84 H new ATOM 0 HG1 THR A 9 -4.979 -5.175 1.430 1.00 0.99 H new ATOM 0 HG21 THR A 9 -2.771 -5.158 1.232 1.00 0.84 H new ATOM 0 HG22 THR A 9 -2.194 -4.816 -0.416 1.00 0.84 H new ATOM 0 HG23 THR A 9 -3.397 -3.748 0.346 1.00 0.84 H new ATOM 144 N CYS A 10 -5.987 -3.391 -2.617 1.00 0.67 N ATOM 145 CA CYS A 10 -6.472 -2.028 -2.758 1.00 0.67 C ATOM 146 C CYS A 10 -7.938 -2.082 -3.192 1.00 0.84 C ATOM 147 O CYS A 10 -8.354 -3.020 -3.871 1.00 1.13 O ATOM 148 CB CYS A 10 -5.616 -1.222 -3.738 1.00 0.51 C ATOM 149 SG CYS A 10 -5.820 0.592 -3.621 1.00 0.46 S ATOM 0 H CYS A 10 -6.430 -4.068 -3.238 1.00 0.67 H new ATOM 0 HA CYS A 10 -6.396 -1.511 -1.801 1.00 0.67 H new ATOM 0 HB2 CYS A 10 -4.567 -1.467 -3.570 1.00 0.51 H new ATOM 0 HB3 CYS A 10 -5.858 -1.536 -4.753 1.00 0.51 H new ATOM 154 N ILE A 11 -8.681 -1.065 -2.782 1.00 0.83 N ATOM 155 CA ILE A 11 -10.092 -0.985 -3.120 1.00 0.99 C ATOM 156 C ILE A 11 -10.345 0.281 -3.940 1.00 0.87 C ATOM 157 O ILE A 11 -11.106 0.259 -4.906 1.00 0.96 O ATOM 158 CB ILE A 11 -10.951 -1.082 -1.858 1.00 1.24 C ATOM 159 CG1 ILE A 11 -10.754 0.145 -0.965 1.00 1.36 C ATOM 160 CG2 ILE A 11 -10.678 -2.387 -1.107 1.00 1.31 C ATOM 161 CD1 ILE A 11 -11.758 1.246 -1.315 1.00 1.40 C ATOM 0 H ILE A 11 -8.333 -0.289 -2.219 1.00 0.83 H new ATOM 0 HA ILE A 11 -10.383 -1.831 -3.742 1.00 0.99 H new ATOM 0 HB ILE A 11 -11.999 -1.097 -2.159 1.00 1.24 H new ATOM 0 HG12 ILE A 11 -10.871 -0.139 0.081 1.00 1.36 H new ATOM 0 HG13 ILE A 11 -9.739 0.524 -1.081 1.00 1.36 H new ATOM 0 HG21 ILE A 11 -11.302 -2.430 -0.214 1.00 1.31 H new ATOM 0 HG22 ILE A 11 -10.910 -3.234 -1.753 1.00 1.31 H new ATOM 0 HG23 ILE A 11 -9.628 -2.428 -0.818 1.00 1.31 H new ATOM 0 HD11 ILE A 11 -11.596 2.106 -0.665 1.00 1.40 H new ATOM 0 HD12 ILE A 11 -11.622 1.545 -2.354 1.00 1.40 H new ATOM 0 HD13 ILE A 11 -12.772 0.872 -1.175 1.00 1.40 H new ATOM 173 N GLY A 12 -9.692 1.357 -3.525 1.00 0.84 N ATOM 174 CA GLY A 12 -9.836 2.631 -4.209 1.00 0.82 C ATOM 175 C GLY A 12 -9.979 3.778 -3.208 1.00 0.86 C ATOM 176 O GLY A 12 -10.814 4.663 -3.387 1.00 1.08 O ATOM 0 H GLY A 12 -9.062 1.373 -2.723 1.00 0.84 H new ATOM 0 HA2 GLY A 12 -8.969 2.806 -4.846 1.00 0.82 H new ATOM 0 HA3 GLY A 12 -10.709 2.601 -4.860 1.00 0.82 H new ATOM 180 N CYS A 13 -9.150 3.726 -2.175 1.00 0.95 N ATOM 181 CA CYS A 13 -9.174 4.751 -1.144 1.00 1.11 C ATOM 182 C CYS A 13 -7.841 5.503 -1.184 1.00 1.18 C ATOM 183 O CYS A 13 -6.991 5.222 -2.026 1.00 1.39 O ATOM 184 CB CYS A 13 -9.452 4.157 0.237 1.00 1.21 C ATOM 185 SG CYS A 13 -7.994 4.057 1.339 1.00 1.17 S ATOM 0 H CYS A 13 -8.458 2.991 -2.030 1.00 0.95 H new ATOM 0 HA CYS A 13 -9.990 5.447 -1.338 1.00 1.11 H new ATOM 0 HB2 CYS A 13 -10.219 4.757 0.727 1.00 1.21 H new ATOM 0 HB3 CYS A 13 -9.863 3.155 0.110 1.00 1.21 H new ATOM 190 N THR A 14 -7.703 6.445 -0.262 1.00 1.28 N ATOM 191 CA THR A 14 -6.490 7.240 -0.182 1.00 1.40 C ATOM 192 C THR A 14 -5.620 6.768 0.986 1.00 1.52 C ATOM 193 O THR A 14 -4.394 6.760 0.889 1.00 3.01 O ATOM 194 CB THR A 14 -6.893 8.711 -0.084 1.00 1.77 C ATOM 195 OG1 THR A 14 -7.764 8.758 1.044 1.00 2.15 O ATOM 196 CG2 THR A 14 -7.775 9.155 -1.253 1.00 2.39 C ATOM 0 H THR A 14 -8.411 6.675 0.435 1.00 1.28 H new ATOM 0 HA THR A 14 -5.877 7.116 -1.075 1.00 1.40 H new ATOM 0 HB THR A 14 -5.997 9.331 -0.048 1.00 1.77 H new ATOM 0 HG1 THR A 14 -8.072 9.678 1.181 1.00 2.15 H new ATOM 0 HG21 THR A 14 -8.033 10.207 -1.135 1.00 2.39 H new ATOM 0 HG22 THR A 14 -7.235 9.017 -2.189 1.00 2.39 H new ATOM 0 HG23 THR A 14 -8.687 8.558 -1.268 1.00 2.39 H new ATOM 204 N GLN A 15 -6.290 6.387 2.064 1.00 1.00 N ATOM 205 CA GLN A 15 -5.595 5.916 3.250 1.00 0.85 C ATOM 206 C GLN A 15 -4.381 5.074 2.854 1.00 0.83 C ATOM 207 O GLN A 15 -4.417 4.358 1.854 1.00 1.95 O ATOM 208 CB GLN A 15 -6.537 5.127 4.160 1.00 0.89 C ATOM 209 CG GLN A 15 -6.266 3.624 4.059 1.00 0.86 C ATOM 210 CD GLN A 15 -7.402 2.819 4.692 1.00 0.86 C ATOM 211 OE1 GLN A 15 -8.429 3.347 5.087 1.00 0.98 O ATOM 212 NE2 GLN A 15 -7.163 1.513 4.765 1.00 0.80 N ATOM 0 H GLN A 15 -7.307 6.395 2.141 1.00 1.00 H new ATOM 0 HA GLN A 15 -5.244 6.783 3.810 1.00 0.85 H new ATOM 0 HB2 GLN A 15 -6.410 5.454 5.192 1.00 0.89 H new ATOM 0 HB3 GLN A 15 -7.571 5.333 3.885 1.00 0.89 H new ATOM 0 HG2 GLN A 15 -6.154 3.341 3.013 1.00 0.86 H new ATOM 0 HG3 GLN A 15 -5.326 3.386 4.556 1.00 0.86 H new ATOM 0 HE21 GLN A 15 -6.282 1.135 4.416 1.00 0.80 H new ATOM 0 HE22 GLN A 15 -7.860 0.889 5.170 1.00 0.80 H new ATOM 221 N CYS A 16 -3.334 5.187 3.658 1.00 1.13 N ATOM 222 CA CYS A 16 -2.111 4.445 3.403 1.00 0.88 C ATOM 223 C CYS A 16 -1.232 5.273 2.466 1.00 0.90 C ATOM 224 O CYS A 16 -0.038 5.440 2.713 1.00 1.23 O ATOM 225 CB CYS A 16 -2.402 3.055 2.834 1.00 0.82 C ATOM 226 SG CYS A 16 -2.195 2.909 1.021 1.00 1.03 S ATOM 0 H CYS A 16 -3.307 5.781 4.487 1.00 1.13 H new ATOM 0 HA CYS A 16 -1.582 4.278 4.341 1.00 0.88 H new ATOM 0 HB2 CYS A 16 -1.745 2.334 3.320 1.00 0.82 H new ATOM 0 HB3 CYS A 16 -3.424 2.779 3.092 1.00 0.82 H new ATOM 231 N VAL A 17 -1.856 5.772 1.408 1.00 0.74 N ATOM 232 CA VAL A 17 -1.146 6.580 0.432 1.00 0.76 C ATOM 233 C VAL A 17 -1.231 8.054 0.836 1.00 0.74 C ATOM 234 O VAL A 17 -0.951 8.940 0.030 1.00 0.86 O ATOM 235 CB VAL A 17 -1.695 6.311 -0.971 1.00 0.79 C ATOM 236 CG1 VAL A 17 -0.941 7.127 -2.021 1.00 1.07 C ATOM 237 CG2 VAL A 17 -1.651 4.818 -1.299 1.00 1.28 C ATOM 0 H VAL A 17 -2.846 5.632 1.206 1.00 0.74 H new ATOM 0 HA VAL A 17 -0.090 6.310 0.410 1.00 0.76 H new ATOM 0 HB VAL A 17 -2.738 6.627 -0.989 1.00 0.79 H new ATOM 0 HG11 VAL A 17 -1.351 6.917 -3.009 1.00 1.07 H new ATOM 0 HG12 VAL A 17 -1.048 8.189 -1.802 1.00 1.07 H new ATOM 0 HG13 VAL A 17 0.115 6.857 -2.002 1.00 1.07 H new ATOM 0 HG21 VAL A 17 -2.047 4.654 -2.301 1.00 1.28 H new ATOM 0 HG22 VAL A 17 -0.621 4.466 -1.253 1.00 1.28 H new ATOM 0 HG23 VAL A 17 -2.254 4.269 -0.576 1.00 1.28 H new ATOM 247 N ARG A 18 -1.620 8.271 2.083 1.00 0.72 N ATOM 248 CA ARG A 18 -1.748 9.621 2.604 1.00 0.74 C ATOM 249 C ARG A 18 -0.943 9.770 3.896 1.00 0.78 C ATOM 250 O ARG A 18 -0.010 10.569 3.962 1.00 0.82 O ATOM 251 CB ARG A 18 -3.211 9.971 2.879 1.00 0.79 C ATOM 252 CG ARG A 18 -3.662 11.158 2.027 1.00 0.93 C ATOM 253 CD ARG A 18 -3.479 10.865 0.537 1.00 1.25 C ATOM 254 NE ARG A 18 -2.877 12.034 -0.140 1.00 1.52 N ATOM 255 CZ ARG A 18 -3.561 13.133 -0.493 1.00 2.25 C ATOM 256 NH1 ARG A 18 -4.873 13.217 -0.236 1.00 3.13 N ATOM 257 NH2 ARG A 18 -2.931 14.145 -1.103 1.00 2.59 N ATOM 0 H ARG A 18 -1.851 7.534 2.749 1.00 0.72 H new ATOM 0 HA ARG A 18 -1.360 10.305 1.849 1.00 0.74 H new ATOM 0 HB2 ARG A 18 -3.841 9.107 2.667 1.00 0.79 H new ATOM 0 HB3 ARG A 18 -3.339 10.208 3.935 1.00 0.79 H new ATOM 0 HG2 ARG A 18 -4.709 11.380 2.232 1.00 0.93 H new ATOM 0 HG3 ARG A 18 -3.089 12.044 2.300 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -2.841 9.991 0.406 1.00 1.25 H new ATOM 0 HD3 ARG A 18 -4.442 10.628 0.084 1.00 1.25 H new ATOM 0 HE ARG A 18 -1.880 12.003 -0.352 1.00 1.52 H new ATOM 0 HH11 ARG A 18 -5.352 12.445 0.228 1.00 3.13 H new ATOM 0 HH12 ARG A 18 -5.393 14.053 -0.504 1.00 3.13 H new ATOM 0 HH21 ARG A 18 -1.932 14.080 -1.299 1.00 2.59 H new ATOM 0 HH22 ARG A 18 -3.450 14.981 -1.372 1.00 2.59 H new ATOM 271 N ALA A 19 -1.333 8.987 4.892 1.00 0.89 N ATOM 272 CA ALA A 19 -0.658 9.022 6.178 1.00 1.05 C ATOM 273 C ALA A 19 0.855 8.992 5.957 1.00 1.35 C ATOM 274 O ALA A 19 1.574 9.863 6.446 1.00 3.04 O ATOM 275 CB ALA A 19 -1.145 7.856 7.041 1.00 0.98 C ATOM 0 H ALA A 19 -2.107 8.325 4.834 1.00 0.89 H new ATOM 0 HA ALA A 19 -0.894 9.943 6.711 1.00 1.05 H new ATOM 0 HB1 ALA A 19 -0.639 7.881 8.006 1.00 0.98 H new ATOM 0 HB2 ALA A 19 -2.221 7.940 7.193 1.00 0.98 H new ATOM 0 HB3 ALA A 19 -0.922 6.914 6.539 1.00 0.98 H new ATOM 281 N CYS A 20 1.294 7.982 5.222 1.00 0.82 N ATOM 282 CA CYS A 20 2.709 7.828 4.930 1.00 0.70 C ATOM 283 C CYS A 20 3.282 9.205 4.588 1.00 0.89 C ATOM 284 O CYS A 20 3.055 9.721 3.495 1.00 1.06 O ATOM 285 CB CYS A 20 2.949 6.815 3.809 1.00 0.58 C ATOM 286 SG CYS A 20 4.666 6.196 3.688 1.00 0.56 S ATOM 0 H CYS A 20 0.695 7.261 4.819 1.00 0.82 H new ATOM 0 HA CYS A 20 3.222 7.430 5.805 1.00 0.70 H new ATOM 0 HB2 CYS A 20 2.281 5.966 3.957 1.00 0.58 H new ATOM 0 HB3 CYS A 20 2.676 7.274 2.859 1.00 0.58 H new ATOM 291 N PRO A 21 4.033 9.775 5.568 1.00 0.95 N ATOM 292 CA PRO A 21 4.640 11.082 5.382 1.00 1.18 C ATOM 293 C PRO A 21 5.854 10.994 4.454 1.00 1.20 C ATOM 294 O PRO A 21 6.014 11.820 3.557 1.00 1.59 O ATOM 295 CB PRO A 21 4.996 11.554 6.782 1.00 1.28 C ATOM 296 CG PRO A 21 5.001 10.308 7.653 1.00 1.12 C ATOM 297 CD PRO A 21 4.323 9.192 6.876 1.00 0.90 C ATOM 0 HA PRO A 21 3.971 11.792 4.896 1.00 1.18 H new ATOM 0 HB2 PRO A 21 5.970 12.043 6.794 1.00 1.28 H new ATOM 0 HB3 PRO A 21 4.270 12.282 7.145 1.00 1.28 H new ATOM 0 HG2 PRO A 21 6.022 10.027 7.911 1.00 1.12 H new ATOM 0 HG3 PRO A 21 4.475 10.495 8.589 1.00 1.12 H new ATOM 0 HD2 PRO A 21 4.972 8.321 6.786 1.00 0.90 H new ATOM 0 HD3 PRO A 21 3.411 8.861 7.373 1.00 0.90 H new ATOM 305 N LEU A 22 6.677 9.987 4.702 1.00 0.97 N ATOM 306 CA LEU A 22 7.872 9.782 3.900 1.00 1.05 C ATOM 307 C LEU A 22 7.467 9.510 2.451 1.00 1.04 C ATOM 308 O LEU A 22 8.303 9.555 1.550 1.00 1.51 O ATOM 309 CB LEU A 22 8.744 8.683 4.511 1.00 1.03 C ATOM 310 CG LEU A 22 9.082 8.842 5.994 1.00 1.14 C ATOM 311 CD1 LEU A 22 8.265 7.871 6.849 1.00 1.66 C ATOM 312 CD2 LEU A 22 10.586 8.691 6.234 1.00 1.42 C ATOM 0 H LEU A 22 6.541 9.304 5.447 1.00 0.97 H new ATOM 0 HA LEU A 22 8.488 10.681 3.896 1.00 1.05 H new ATOM 0 HB2 LEU A 22 8.238 7.727 4.375 1.00 1.03 H new ATOM 0 HB3 LEU A 22 9.677 8.633 3.950 1.00 1.03 H new ATOM 0 HG LEU A 22 8.807 9.851 6.300 1.00 1.14 H new ATOM 0 HD11 LEU A 22 8.524 8.004 7.899 1.00 1.66 H new ATOM 0 HD12 LEU A 22 7.202 8.069 6.710 1.00 1.66 H new ATOM 0 HD13 LEU A 22 8.486 6.847 6.548 1.00 1.66 H new ATOM 0 HD21 LEU A 22 10.798 8.809 7.297 1.00 1.42 H new ATOM 0 HD22 LEU A 22 10.909 7.703 5.906 1.00 1.42 H new ATOM 0 HD23 LEU A 22 11.123 9.454 5.670 1.00 1.42 H new ATOM 324 N ASP A 23 6.184 9.237 2.269 1.00 1.40 N ATOM 325 CA ASP A 23 5.658 8.959 0.944 1.00 1.48 C ATOM 326 C ASP A 23 6.336 7.707 0.383 1.00 1.29 C ATOM 327 O ASP A 23 7.033 7.776 -0.628 1.00 1.73 O ATOM 328 CB ASP A 23 5.938 10.117 -0.014 1.00 2.04 C ATOM 329 CG ASP A 23 4.822 11.161 -0.112 1.00 3.15 C ATOM 330 OD1 ASP A 23 4.321 11.557 0.963 1.00 4.11 O ATOM 331 OD2 ASP A 23 4.495 11.538 -1.257 1.00 3.99 O ATOM 0 H ASP A 23 5.492 9.202 3.018 1.00 1.40 H new ATOM 0 HA ASP A 23 4.581 8.817 1.032 1.00 1.48 H new ATOM 0 HB2 ASP A 23 6.855 10.616 0.301 1.00 2.04 H new ATOM 0 HB3 ASP A 23 6.122 9.710 -1.008 1.00 2.04 H new ATOM 336 N VAL A 24 6.108 6.593 1.062 1.00 0.87 N ATOM 337 CA VAL A 24 6.689 5.329 0.645 1.00 0.99 C ATOM 338 C VAL A 24 5.679 4.570 -0.218 1.00 0.94 C ATOM 339 O VAL A 24 6.022 4.073 -1.291 1.00 1.65 O ATOM 340 CB VAL A 24 7.146 4.533 1.869 1.00 1.07 C ATOM 341 CG1 VAL A 24 7.513 3.098 1.484 1.00 1.68 C ATOM 342 CG2 VAL A 24 8.314 5.229 2.570 1.00 1.93 C ATOM 0 H VAL A 24 5.528 6.540 1.899 1.00 0.87 H new ATOM 0 HA VAL A 24 7.576 5.499 0.035 1.00 0.99 H new ATOM 0 HB VAL A 24 6.313 4.489 2.571 1.00 1.07 H new ATOM 0 HG11 VAL A 24 7.834 2.554 2.372 1.00 1.68 H new ATOM 0 HG12 VAL A 24 6.643 2.604 1.051 1.00 1.68 H new ATOM 0 HG13 VAL A 24 8.323 3.113 0.755 1.00 1.68 H new ATOM 0 HG21 VAL A 24 8.620 4.643 3.437 1.00 1.93 H new ATOM 0 HG22 VAL A 24 9.152 5.319 1.879 1.00 1.93 H new ATOM 0 HG23 VAL A 24 8.004 6.222 2.895 1.00 1.93 H new ATOM 352 N LEU A 25 4.454 4.503 0.281 1.00 0.76 N ATOM 353 CA LEU A 25 3.392 3.813 -0.432 1.00 0.66 C ATOM 354 C LEU A 25 3.132 4.520 -1.762 1.00 0.58 C ATOM 355 O LEU A 25 2.365 5.481 -1.820 1.00 0.69 O ATOM 356 CB LEU A 25 2.148 3.688 0.452 1.00 0.67 C ATOM 357 CG LEU A 25 2.255 2.714 1.627 1.00 0.60 C ATOM 358 CD1 LEU A 25 2.572 3.458 2.926 1.00 0.87 C ATOM 359 CD2 LEU A 25 0.993 1.859 1.749 1.00 0.77 C ATOM 0 H LEU A 25 4.173 4.915 1.171 1.00 0.76 H new ATOM 0 HA LEU A 25 3.692 2.792 -0.668 1.00 0.66 H new ATOM 0 HB2 LEU A 25 1.905 4.675 0.845 1.00 0.67 H new ATOM 0 HB3 LEU A 25 1.311 3.380 -0.174 1.00 0.67 H new ATOM 0 HG LEU A 25 3.085 2.034 1.433 1.00 0.60 H new ATOM 0 HD11 LEU A 25 2.643 2.744 3.746 1.00 0.87 H new ATOM 0 HD12 LEU A 25 3.520 3.986 2.821 1.00 0.87 H new ATOM 0 HD13 LEU A 25 1.779 4.175 3.137 1.00 0.87 H new ATOM 0 HD21 LEU A 25 1.096 1.176 2.592 1.00 0.77 H new ATOM 0 HD22 LEU A 25 0.130 2.505 1.909 1.00 0.77 H new ATOM 0 HD23 LEU A 25 0.852 1.286 0.833 1.00 0.77 H new ATOM 371 N GLU A 26 3.785 4.019 -2.800 1.00 0.58 N ATOM 372 CA GLU A 26 3.635 4.591 -4.127 1.00 0.60 C ATOM 373 C GLU A 26 2.721 3.714 -4.984 1.00 0.49 C ATOM 374 O GLU A 26 2.069 2.805 -4.471 1.00 0.47 O ATOM 375 CB GLU A 26 4.997 4.785 -4.799 1.00 0.77 C ATOM 376 CG GLU A 26 5.881 5.728 -3.982 1.00 0.84 C ATOM 377 CD GLU A 26 5.536 7.192 -4.271 1.00 1.00 C ATOM 378 OE1 GLU A 26 5.221 7.479 -5.446 1.00 2.01 O ATOM 379 OE2 GLU A 26 5.595 7.989 -3.310 1.00 2.02 O ATOM 0 H GLU A 26 4.420 3.222 -2.749 1.00 0.58 H new ATOM 0 HA GLU A 26 3.173 5.573 -4.027 1.00 0.60 H new ATOM 0 HB2 GLU A 26 5.493 3.821 -4.910 1.00 0.77 H new ATOM 0 HB3 GLU A 26 4.858 5.189 -5.802 1.00 0.77 H new ATOM 0 HG2 GLU A 26 5.752 5.523 -2.919 1.00 0.84 H new ATOM 0 HG3 GLU A 26 6.929 5.544 -4.217 1.00 0.84 H new ATOM 386 N MET A 27 2.703 4.014 -6.274 1.00 0.60 N ATOM 387 CA MET A 27 1.880 3.263 -7.207 1.00 0.59 C ATOM 388 C MET A 27 2.712 2.221 -7.956 1.00 0.54 C ATOM 389 O MET A 27 3.816 2.514 -8.412 1.00 0.54 O ATOM 390 CB MET A 27 1.240 4.225 -8.211 1.00 0.64 C ATOM 391 CG MET A 27 2.308 5.015 -8.969 1.00 1.13 C ATOM 392 SD MET A 27 2.016 4.904 -10.727 1.00 1.81 S ATOM 393 CE MET A 27 3.441 5.793 -11.334 1.00 2.91 C ATOM 0 H MET A 27 3.246 4.768 -6.696 1.00 0.60 H new ATOM 0 HA MET A 27 1.105 2.744 -6.643 1.00 0.59 H new ATOM 0 HB2 MET A 27 0.627 3.665 -8.917 1.00 0.64 H new ATOM 0 HB3 MET A 27 0.576 4.913 -7.688 1.00 0.64 H new ATOM 0 HG2 MET A 27 2.292 6.059 -8.654 1.00 1.13 H new ATOM 0 HG3 MET A 27 3.298 4.625 -8.731 1.00 1.13 H new ATOM 0 HE1 MET A 27 3.417 5.819 -12.423 1.00 2.91 H new ATOM 0 HE2 MET A 27 3.427 6.812 -10.946 1.00 2.91 H new ATOM 0 HE3 MET A 27 4.351 5.291 -11.004 1.00 2.91 H new ATOM 403 N VAL A 28 2.151 1.025 -8.059 1.00 0.54 N ATOM 404 CA VAL A 28 2.827 -0.063 -8.744 1.00 0.52 C ATOM 405 C VAL A 28 1.924 -0.597 -9.858 1.00 0.51 C ATOM 406 O VAL A 28 0.746 -0.249 -9.928 1.00 0.54 O ATOM 407 CB VAL A 28 3.238 -1.140 -7.738 1.00 0.55 C ATOM 408 CG1 VAL A 28 3.581 -0.522 -6.383 1.00 0.60 C ATOM 409 CG2 VAL A 28 2.147 -2.202 -7.597 1.00 0.61 C ATOM 0 H VAL A 28 1.235 0.786 -7.679 1.00 0.54 H new ATOM 0 HA VAL A 28 3.745 0.292 -9.212 1.00 0.52 H new ATOM 0 HB VAL A 28 4.135 -1.630 -8.118 1.00 0.55 H new ATOM 0 HG11 VAL A 28 3.870 -1.309 -5.687 1.00 0.60 H new ATOM 0 HG12 VAL A 28 4.407 0.179 -6.501 1.00 0.60 H new ATOM 0 HG13 VAL A 28 2.711 0.006 -5.993 1.00 0.60 H new ATOM 0 HG21 VAL A 28 2.464 -2.956 -6.876 1.00 0.61 H new ATOM 0 HG22 VAL A 28 1.226 -1.733 -7.251 1.00 0.61 H new ATOM 0 HG23 VAL A 28 1.972 -2.675 -8.563 1.00 0.61 H new ATOM 419 N PRO A 29 2.527 -1.456 -10.724 1.00 0.52 N ATOM 420 CA PRO A 29 1.789 -2.042 -11.831 1.00 0.56 C ATOM 421 C PRO A 29 0.847 -3.143 -11.340 1.00 0.55 C ATOM 422 O PRO A 29 1.296 -4.162 -10.818 1.00 0.55 O ATOM 423 CB PRO A 29 2.856 -2.554 -12.785 1.00 0.62 C ATOM 424 CG PRO A 29 4.134 -2.655 -11.968 1.00 0.62 C ATOM 425 CD PRO A 29 3.920 -1.890 -10.672 1.00 0.56 C ATOM 0 HA PRO A 29 1.137 -1.325 -12.330 1.00 0.56 H new ATOM 0 HB2 PRO A 29 2.578 -3.524 -13.197 1.00 0.62 H new ATOM 0 HB3 PRO A 29 2.984 -1.875 -13.628 1.00 0.62 H new ATOM 0 HG2 PRO A 29 4.373 -3.698 -11.761 1.00 0.62 H new ATOM 0 HG3 PRO A 29 4.975 -2.239 -12.522 1.00 0.62 H new ATOM 0 HD2 PRO A 29 4.106 -2.522 -9.804 1.00 0.56 H new ATOM 0 HD3 PRO A 29 4.597 -1.039 -10.598 1.00 0.56 H new ATOM 433 N TRP A 30 -0.441 -2.901 -11.527 1.00 0.59 N ATOM 434 CA TRP A 30 -1.451 -3.858 -11.110 1.00 0.63 C ATOM 435 C TRP A 30 -2.337 -4.167 -12.318 1.00 0.77 C ATOM 436 O TRP A 30 -1.863 -4.700 -13.321 1.00 1.73 O ATOM 437 CB TRP A 30 -2.241 -3.335 -9.908 1.00 0.54 C ATOM 438 CG TRP A 30 -3.348 -4.278 -9.433 1.00 0.58 C ATOM 439 CD1 TRP A 30 -4.641 -3.993 -9.223 1.00 0.64 C ATOM 440 CD2 TRP A 30 -3.207 -5.679 -9.116 1.00 0.58 C ATOM 441 NE1 TRP A 30 -5.340 -5.102 -8.795 1.00 0.68 N ATOM 442 CE2 TRP A 30 -4.441 -6.161 -8.728 1.00 0.64 C ATOM 443 CE3 TRP A 30 -2.076 -6.512 -9.155 1.00 0.56 C ATOM 444 CZ2 TRP A 30 -4.660 -7.491 -8.349 1.00 0.68 C ATOM 445 CZ3 TRP A 30 -2.311 -7.838 -8.774 1.00 0.60 C ATOM 446 CH2 TRP A 30 -3.547 -8.338 -8.381 1.00 0.65 C ATOM 0 H TRP A 30 -0.809 -2.055 -11.962 1.00 0.59 H new ATOM 0 HA TRP A 30 -0.987 -4.784 -10.772 1.00 0.63 H new ATOM 0 HB2 TRP A 30 -1.551 -3.156 -9.083 1.00 0.54 H new ATOM 0 HB3 TRP A 30 -2.684 -2.373 -10.168 1.00 0.54 H new ATOM 0 HD1 TRP A 30 -5.080 -3.017 -9.370 1.00 0.64 H new ATOM 0 HE1 TRP A 30 -6.334 -5.139 -8.569 1.00 0.68 H new ATOM 0 HE3 TRP A 30 -1.101 -6.157 -9.456 1.00 0.56 H new ATOM 0 HZ2 TRP A 30 -5.635 -7.844 -8.048 1.00 0.68 H new ATOM 0 HZ3 TRP A 30 -1.474 -8.520 -8.786 1.00 0.60 H new ATOM 0 HH2 TRP A 30 -3.648 -9.376 -8.101 1.00 0.65 H new ATOM 457 N ASP A 31 -3.609 -3.821 -12.183 1.00 0.80 N ATOM 458 CA ASP A 31 -4.566 -4.055 -13.252 1.00 0.83 C ATOM 459 C ASP A 31 -5.984 -3.850 -12.716 1.00 1.08 C ATOM 460 O ASP A 31 -6.765 -3.094 -13.290 1.00 2.51 O ATOM 461 CB ASP A 31 -4.462 -5.487 -13.780 1.00 0.96 C ATOM 462 CG ASP A 31 -4.438 -5.614 -15.304 1.00 0.87 C ATOM 463 OD1 ASP A 31 -3.589 -4.930 -15.917 1.00 1.76 O ATOM 464 OD2 ASP A 31 -5.268 -6.392 -15.822 1.00 1.84 O ATOM 0 H ASP A 31 -3.999 -3.381 -11.350 1.00 0.80 H new ATOM 0 HA ASP A 31 -4.347 -3.356 -14.059 1.00 0.83 H new ATOM 0 HB2 ASP A 31 -3.556 -5.941 -13.378 1.00 0.96 H new ATOM 0 HB3 ASP A 31 -5.305 -6.062 -13.396 1.00 0.96 H new ATOM 469 N GLY A 32 -6.273 -4.537 -11.619 1.00 0.99 N ATOM 470 CA GLY A 32 -7.582 -4.439 -10.998 1.00 0.93 C ATOM 471 C GLY A 32 -7.906 -2.990 -10.627 1.00 1.01 C ATOM 472 O GLY A 32 -9.051 -2.668 -10.312 1.00 1.25 O ATOM 0 H GLY A 32 -5.622 -5.163 -11.145 1.00 0.99 H new ATOM 0 HA2 GLY A 32 -8.341 -4.822 -11.680 1.00 0.93 H new ATOM 0 HA3 GLY A 32 -7.612 -5.062 -10.104 1.00 0.93 H new ATOM 476 N CYS A 33 -6.879 -2.156 -10.678 1.00 0.90 N ATOM 477 CA CYS A 33 -7.040 -0.749 -10.351 1.00 1.01 C ATOM 478 C CYS A 33 -7.598 -0.031 -11.582 1.00 1.01 C ATOM 479 O CYS A 33 -7.410 -0.486 -12.709 1.00 0.93 O ATOM 480 CB CYS A 33 -5.728 -0.125 -9.872 1.00 1.08 C ATOM 481 SG CYS A 33 -5.784 0.138 -8.062 1.00 1.70 S ATOM 0 H CYS A 33 -5.931 -2.427 -10.941 1.00 0.90 H new ATOM 0 HA CYS A 33 -7.739 -0.644 -9.522 1.00 1.01 H new ATOM 0 HB2 CYS A 33 -4.892 -0.776 -10.127 1.00 1.08 H new ATOM 0 HB3 CYS A 33 -5.560 0.824 -10.381 1.00 1.08 H new ATOM 0 HG CYS A 33 -4.697 0.738 -7.677 1.00 1.70 H new ATOM 487 N LYS A 34 -8.272 1.081 -11.323 1.00 1.15 N ATOM 488 CA LYS A 34 -8.859 1.866 -12.396 1.00 1.22 C ATOM 489 C LYS A 34 -7.762 2.273 -13.382 1.00 1.10 C ATOM 490 O LYS A 34 -8.031 2.481 -14.564 1.00 1.17 O ATOM 491 CB LYS A 34 -9.643 3.049 -11.825 1.00 1.40 C ATOM 492 CG LYS A 34 -11.149 2.852 -12.019 1.00 1.82 C ATOM 493 CD LYS A 34 -11.672 3.720 -13.165 1.00 1.90 C ATOM 494 CE LYS A 34 -12.246 2.856 -14.289 1.00 2.60 C ATOM 495 NZ LYS A 34 -13.329 3.575 -14.995 1.00 3.21 N ATOM 0 H LYS A 34 -8.424 1.456 -10.387 1.00 1.15 H new ATOM 0 HA LYS A 34 -9.584 1.271 -12.952 1.00 1.22 H new ATOM 0 HB2 LYS A 34 -9.421 3.159 -10.764 1.00 1.40 H new ATOM 0 HB3 LYS A 34 -9.327 3.970 -12.315 1.00 1.40 H new ATOM 0 HG2 LYS A 34 -11.358 1.803 -12.228 1.00 1.82 H new ATOM 0 HG3 LYS A 34 -11.674 3.105 -11.098 1.00 1.82 H new ATOM 0 HD2 LYS A 34 -12.441 4.396 -12.792 1.00 1.90 H new ATOM 0 HD3 LYS A 34 -10.864 4.340 -13.554 1.00 1.90 H new ATOM 0 HE2 LYS A 34 -11.456 2.594 -14.993 1.00 2.60 H new ATOM 0 HE3 LYS A 34 -12.629 1.922 -13.878 1.00 2.60 H new ATOM 0 HZ1 LYS A 34 -13.707 2.974 -15.755 1.00 3.21 H new ATOM 0 HZ2 LYS A 34 -14.089 3.803 -14.323 1.00 3.21 H new ATOM 0 HZ3 LYS A 34 -12.953 4.454 -15.404 1.00 3.21 H new ATOM 509 N ALA A 35 -6.548 2.375 -12.859 1.00 0.97 N ATOM 510 CA ALA A 35 -5.410 2.754 -13.679 1.00 0.87 C ATOM 511 C ALA A 35 -4.423 1.586 -13.744 1.00 0.77 C ATOM 512 O ALA A 35 -3.240 1.784 -14.017 1.00 0.73 O ATOM 513 CB ALA A 35 -4.774 4.025 -13.113 1.00 0.83 C ATOM 0 H ALA A 35 -6.328 2.202 -11.878 1.00 0.97 H new ATOM 0 HA ALA A 35 -5.727 2.975 -14.698 1.00 0.87 H new ATOM 0 HB1 ALA A 35 -3.920 4.310 -13.728 1.00 0.83 H new ATOM 0 HB2 ALA A 35 -5.508 4.831 -13.115 1.00 0.83 H new ATOM 0 HB3 ALA A 35 -4.440 3.841 -12.092 1.00 0.83 H new ATOM 519 N GLY A 36 -4.945 0.396 -13.488 1.00 0.76 N ATOM 520 CA GLY A 36 -4.125 -0.803 -13.513 1.00 0.69 C ATOM 521 C GLY A 36 -2.851 -0.613 -12.689 1.00 0.64 C ATOM 522 O GLY A 36 -1.776 -1.060 -13.087 1.00 0.70 O ATOM 0 H GLY A 36 -5.927 0.236 -13.262 1.00 0.76 H new ATOM 0 HA2 GLY A 36 -4.694 -1.645 -13.120 1.00 0.69 H new ATOM 0 HA3 GLY A 36 -3.863 -1.048 -14.542 1.00 0.69 H new ATOM 526 N GLN A 37 -3.012 0.053 -11.555 1.00 0.58 N ATOM 527 CA GLN A 37 -1.887 0.308 -10.670 1.00 0.55 C ATOM 528 C GLN A 37 -2.340 0.269 -9.210 1.00 0.53 C ATOM 529 O GLN A 37 -3.229 1.021 -8.812 1.00 0.57 O ATOM 530 CB GLN A 37 -1.220 1.644 -11.003 1.00 0.60 C ATOM 531 CG GLN A 37 -2.238 2.787 -10.974 1.00 0.62 C ATOM 532 CD GLN A 37 -1.936 3.763 -9.836 1.00 0.65 C ATOM 533 OE1 GLN A 37 -1.064 4.612 -9.927 1.00 0.64 O ATOM 534 NE2 GLN A 37 -2.702 3.595 -8.762 1.00 0.73 N ATOM 0 H GLN A 37 -3.904 0.424 -11.228 1.00 0.58 H new ATOM 0 HA GLN A 37 -1.146 -0.477 -10.820 1.00 0.55 H new ATOM 0 HB2 GLN A 37 -0.422 1.845 -10.288 1.00 0.60 H new ATOM 0 HB3 GLN A 37 -0.758 1.588 -11.989 1.00 0.60 H new ATOM 0 HG2 GLN A 37 -2.222 3.317 -11.926 1.00 0.62 H new ATOM 0 HG3 GLN A 37 -3.242 2.381 -10.852 1.00 0.62 H new ATOM 0 HE21 GLN A 37 -3.414 2.864 -8.752 1.00 0.73 H new ATOM 0 HE22 GLN A 37 -2.578 4.197 -7.948 1.00 0.73 H new ATOM 543 N ILE A 38 -1.710 -0.614 -8.450 1.00 0.51 N ATOM 544 CA ILE A 38 -2.037 -0.760 -7.042 1.00 0.52 C ATOM 545 C ILE A 38 -1.013 0.006 -6.202 1.00 0.52 C ATOM 546 O ILE A 38 0.174 0.021 -6.525 1.00 0.51 O ATOM 547 CB ILE A 38 -2.153 -2.240 -6.670 1.00 0.54 C ATOM 548 CG1 ILE A 38 -3.054 -2.429 -5.448 1.00 0.73 C ATOM 549 CG2 ILE A 38 -0.771 -2.864 -6.465 1.00 0.55 C ATOM 550 CD1 ILE A 38 -4.392 -3.058 -5.845 1.00 0.74 C ATOM 0 H ILE A 38 -0.974 -1.236 -8.783 1.00 0.51 H new ATOM 0 HA ILE A 38 -3.013 -0.324 -6.831 1.00 0.52 H new ATOM 0 HB ILE A 38 -2.623 -2.765 -7.501 1.00 0.54 H new ATOM 0 HG12 ILE A 38 -2.553 -3.063 -4.717 1.00 0.73 H new ATOM 0 HG13 ILE A 38 -3.229 -1.466 -4.968 1.00 0.73 H new ATOM 0 HG21 ILE A 38 -0.882 -3.916 -6.202 1.00 0.55 H new ATOM 0 HG22 ILE A 38 -0.193 -2.780 -7.386 1.00 0.55 H new ATOM 0 HG23 ILE A 38 -0.252 -2.342 -5.662 1.00 0.55 H new ATOM 0 HD11 ILE A 38 -5.013 -3.181 -4.958 1.00 0.74 H new ATOM 0 HD12 ILE A 38 -4.902 -2.410 -6.558 1.00 0.74 H new ATOM 0 HD13 ILE A 38 -4.215 -4.031 -6.302 1.00 0.74 H new ATOM 562 N ALA A 39 -1.511 0.624 -5.142 1.00 0.58 N ATOM 563 CA ALA A 39 -0.653 1.391 -4.253 1.00 0.61 C ATOM 564 C ALA A 39 0.194 0.432 -3.416 1.00 0.67 C ATOM 565 O ALA A 39 -0.335 -0.311 -2.590 1.00 0.83 O ATOM 566 CB ALA A 39 -1.512 2.317 -3.389 1.00 0.75 C ATOM 0 H ALA A 39 -2.496 0.610 -4.878 1.00 0.58 H new ATOM 0 HA ALA A 39 0.030 2.019 -4.825 1.00 0.61 H new ATOM 0 HB1 ALA A 39 -0.870 2.892 -2.722 1.00 0.75 H new ATOM 0 HB2 ALA A 39 -2.072 2.998 -4.031 1.00 0.75 H new ATOM 0 HB3 ALA A 39 -2.208 1.721 -2.798 1.00 0.75 H new ATOM 572 N SER A 40 1.496 0.480 -3.657 1.00 0.61 N ATOM 573 CA SER A 40 2.423 -0.376 -2.935 1.00 0.72 C ATOM 574 C SER A 40 3.837 0.206 -3.006 1.00 0.76 C ATOM 575 O SER A 40 4.090 1.138 -3.768 1.00 0.92 O ATOM 576 CB SER A 40 2.406 -1.800 -3.493 1.00 0.70 C ATOM 577 OG SER A 40 1.161 -2.451 -3.255 1.00 0.92 O ATOM 0 H SER A 40 1.931 1.098 -4.342 1.00 0.61 H new ATOM 0 HA SER A 40 2.107 -0.420 -1.893 1.00 0.72 H new ATOM 0 HB2 SER A 40 2.601 -1.772 -4.565 1.00 0.70 H new ATOM 0 HB3 SER A 40 3.210 -2.378 -3.037 1.00 0.70 H new ATOM 0 HG SER A 40 0.579 -1.863 -2.729 1.00 0.92 H new ATOM 583 N SER A 41 4.719 -0.369 -2.203 1.00 0.78 N ATOM 584 CA SER A 41 6.101 0.081 -2.166 1.00 0.88 C ATOM 585 C SER A 41 6.844 -0.410 -3.409 1.00 1.10 C ATOM 586 O SER A 41 6.848 -1.605 -3.703 1.00 1.63 O ATOM 587 CB SER A 41 6.805 -0.407 -0.898 1.00 1.34 C ATOM 588 OG SER A 41 6.739 0.552 0.153 1.00 1.98 O ATOM 0 H SER A 41 4.505 -1.142 -1.573 1.00 0.78 H new ATOM 0 HA SER A 41 6.106 1.171 -2.155 1.00 0.88 H new ATOM 0 HB2 SER A 41 6.349 -1.340 -0.566 1.00 1.34 H new ATOM 0 HB3 SER A 41 7.849 -0.625 -1.124 1.00 1.34 H new ATOM 0 HG SER A 41 7.198 0.202 0.945 1.00 1.98 H new ATOM 594 N PRO A 42 7.473 0.561 -4.124 1.00 1.20 N ATOM 595 CA PRO A 42 8.219 0.239 -5.329 1.00 1.55 C ATOM 596 C PRO A 42 9.555 -0.421 -4.987 1.00 1.24 C ATOM 597 O PRO A 42 9.858 -1.509 -5.477 1.00 1.81 O ATOM 598 CB PRO A 42 8.380 1.564 -6.057 1.00 2.08 C ATOM 599 CG PRO A 42 8.130 2.644 -5.017 1.00 2.16 C ATOM 600 CD PRO A 42 7.491 1.986 -3.806 1.00 1.61 C ATOM 0 HA PRO A 42 7.707 -0.488 -5.960 1.00 1.55 H new ATOM 0 HB2 PRO A 42 9.379 1.656 -6.484 1.00 2.08 H new ATOM 0 HB3 PRO A 42 7.672 1.645 -6.882 1.00 2.08 H new ATOM 0 HG2 PRO A 42 9.065 3.129 -4.738 1.00 2.16 H new ATOM 0 HG3 PRO A 42 7.477 3.418 -5.420 1.00 2.16 H new ATOM 0 HD2 PRO A 42 8.065 2.182 -2.900 1.00 1.61 H new ATOM 0 HD3 PRO A 42 6.484 2.366 -3.634 1.00 1.61 H new ATOM 608 N ARG A 43 10.319 0.262 -4.148 1.00 0.96 N ATOM 609 CA ARG A 43 11.617 -0.245 -3.734 1.00 1.29 C ATOM 610 C ARG A 43 11.853 0.049 -2.251 1.00 1.44 C ATOM 611 O ARG A 43 12.964 -0.119 -1.750 1.00 2.76 O ATOM 612 CB ARG A 43 12.742 0.383 -4.557 1.00 1.84 C ATOM 613 CG ARG A 43 12.468 0.246 -6.056 1.00 1.72 C ATOM 614 CD ARG A 43 13.685 -0.329 -6.786 1.00 1.98 C ATOM 615 NE ARG A 43 13.569 -1.801 -6.880 1.00 2.54 N ATOM 616 CZ ARG A 43 14.418 -2.578 -7.567 1.00 3.43 C ATOM 617 NH1 ARG A 43 15.447 -2.028 -8.225 1.00 3.95 N ATOM 618 NH2 ARG A 43 14.236 -3.905 -7.598 1.00 4.14 N ATOM 0 H ARG A 43 10.064 1.163 -3.743 1.00 0.96 H new ATOM 0 HA ARG A 43 11.620 -1.322 -3.899 1.00 1.29 H new ATOM 0 HB2 ARG A 43 12.843 1.437 -4.297 1.00 1.84 H new ATOM 0 HB3 ARG A 43 13.689 -0.098 -4.311 1.00 1.84 H new ATOM 0 HG2 ARG A 43 11.605 -0.401 -6.214 1.00 1.72 H new ATOM 0 HG3 ARG A 43 12.216 1.221 -6.474 1.00 1.72 H new ATOM 0 HD2 ARG A 43 13.758 0.103 -7.784 1.00 1.98 H new ATOM 0 HD3 ARG A 43 14.598 -0.061 -6.255 1.00 1.98 H new ATOM 0 HE ARG A 43 12.795 -2.252 -6.392 1.00 2.54 H new ATOM 0 HH11 ARG A 43 15.585 -1.018 -8.203 1.00 3.95 H new ATOM 0 HH12 ARG A 43 16.093 -2.620 -8.748 1.00 3.95 H new ATOM 0 HH21 ARG A 43 13.451 -4.324 -7.099 1.00 4.14 H new ATOM 0 HH22 ARG A 43 14.882 -4.496 -8.121 1.00 4.14 H new ATOM 632 N THR A 44 10.791 0.483 -1.590 1.00 0.79 N ATOM 633 CA THR A 44 10.869 0.802 -0.174 1.00 0.82 C ATOM 634 C THR A 44 12.146 1.590 0.125 1.00 1.17 C ATOM 635 O THR A 44 12.620 1.602 1.260 1.00 1.35 O ATOM 636 CB THR A 44 10.763 -0.505 0.612 1.00 1.02 C ATOM 637 OG1 THR A 44 9.444 -0.970 0.338 1.00 0.99 O ATOM 638 CG2 THR A 44 10.773 -0.282 2.126 1.00 1.23 C ATOM 0 H THR A 44 9.871 0.622 -2.008 1.00 0.79 H new ATOM 0 HA THR A 44 10.046 1.449 0.132 1.00 0.82 H new ATOM 0 HB THR A 44 11.589 -1.161 0.337 1.00 1.02 H new ATOM 0 HG1 THR A 44 9.291 -1.816 0.808 1.00 0.99 H new ATOM 0 HG21 THR A 44 10.695 -1.242 2.636 1.00 1.23 H new ATOM 0 HG22 THR A 44 11.702 0.208 2.415 1.00 1.23 H new ATOM 0 HG23 THR A 44 9.928 0.347 2.407 1.00 1.23 H new ATOM 646 N GLU A 45 12.666 2.229 -0.912 1.00 1.40 N ATOM 647 CA GLU A 45 13.878 3.018 -0.775 1.00 1.86 C ATOM 648 C GLU A 45 13.815 3.871 0.492 1.00 1.76 C ATOM 649 O GLU A 45 14.836 4.105 1.140 1.00 1.94 O ATOM 650 CB GLU A 45 14.109 3.889 -2.012 1.00 2.28 C ATOM 651 CG GLU A 45 12.893 4.771 -2.296 1.00 2.35 C ATOM 652 CD GLU A 45 13.275 5.966 -3.172 1.00 2.98 C ATOM 653 OE1 GLU A 45 13.313 5.775 -4.406 1.00 3.36 O ATOM 654 OE2 GLU A 45 13.520 7.043 -2.588 1.00 3.89 O ATOM 0 H GLU A 45 12.270 2.216 -1.852 1.00 1.40 H new ATOM 0 HA GLU A 45 14.724 2.336 -0.689 1.00 1.86 H new ATOM 0 HB2 GLU A 45 14.989 4.514 -1.862 1.00 2.28 H new ATOM 0 HB3 GLU A 45 14.312 3.255 -2.875 1.00 2.28 H new ATOM 0 HG2 GLU A 45 12.121 4.183 -2.793 1.00 2.35 H new ATOM 0 HG3 GLU A 45 12.469 5.125 -1.356 1.00 2.35 H new ATOM 661 N ASP A 46 12.608 4.314 0.810 1.00 1.52 N ATOM 662 CA ASP A 46 12.398 5.138 1.989 1.00 1.49 C ATOM 663 C ASP A 46 11.836 4.271 3.117 1.00 0.96 C ATOM 664 O ASP A 46 11.913 3.044 3.060 1.00 1.64 O ATOM 665 CB ASP A 46 11.395 6.258 1.708 1.00 1.91 C ATOM 666 CG ASP A 46 11.936 7.675 1.904 1.00 2.73 C ATOM 667 OD1 ASP A 46 12.325 7.981 3.051 1.00 3.30 O ATOM 668 OD2 ASP A 46 11.948 8.421 0.901 1.00 3.53 O ATOM 0 H ASP A 46 11.764 4.118 0.271 1.00 1.52 H new ATOM 0 HA ASP A 46 13.356 5.576 2.270 1.00 1.49 H new ATOM 0 HB2 ASP A 46 11.041 6.159 0.682 1.00 1.91 H new ATOM 0 HB3 ASP A 46 10.530 6.122 2.358 1.00 1.91 H new ATOM 673 N CYS A 47 11.282 4.943 4.116 1.00 1.52 N ATOM 674 CA CYS A 47 10.707 4.249 5.256 1.00 1.05 C ATOM 675 C CYS A 47 11.850 3.695 6.109 1.00 1.41 C ATOM 676 O CYS A 47 12.820 3.157 5.578 1.00 1.95 O ATOM 677 CB CYS A 47 9.737 3.150 4.819 1.00 0.77 C ATOM 678 SG CYS A 47 8.832 2.336 6.186 1.00 0.99 S ATOM 0 H CYS A 47 11.219 5.960 4.160 1.00 1.52 H new ATOM 0 HA CYS A 47 10.118 4.948 5.850 1.00 1.05 H new ATOM 0 HB2 CYS A 47 9.012 3.579 4.127 1.00 0.77 H new ATOM 0 HB3 CYS A 47 10.294 2.392 4.268 1.00 0.77 H new ATOM 683 N VAL A 48 11.698 3.847 7.417 1.00 1.40 N ATOM 684 CA VAL A 48 12.705 3.368 8.347 1.00 1.90 C ATOM 685 C VAL A 48 12.062 3.148 9.719 1.00 1.86 C ATOM 686 O VAL A 48 12.578 3.618 10.732 1.00 2.41 O ATOM 687 CB VAL A 48 13.883 4.343 8.389 1.00 2.48 C ATOM 688 CG1 VAL A 48 14.563 4.439 7.022 1.00 3.40 C ATOM 689 CG2 VAL A 48 13.438 5.722 8.878 1.00 3.86 C ATOM 0 H VAL A 48 10.892 4.295 7.854 1.00 1.40 H new ATOM 0 HA VAL A 48 13.105 2.409 8.017 1.00 1.90 H new ATOM 0 HB VAL A 48 14.613 3.956 9.100 1.00 2.48 H new ATOM 0 HG11 VAL A 48 15.397 5.138 7.079 1.00 3.40 H new ATOM 0 HG12 VAL A 48 14.933 3.456 6.730 1.00 3.40 H new ATOM 0 HG13 VAL A 48 13.844 4.791 6.282 1.00 3.40 H new ATOM 0 HG21 VAL A 48 14.295 6.395 8.898 1.00 3.86 H new ATOM 0 HG22 VAL A 48 12.680 6.120 8.204 1.00 3.86 H new ATOM 0 HG23 VAL A 48 13.021 5.635 9.881 1.00 3.86 H new ATOM 699 N GLY A 49 10.947 2.433 9.706 1.00 1.53 N ATOM 700 CA GLY A 49 10.229 2.144 10.936 1.00 1.80 C ATOM 701 C GLY A 49 9.496 3.387 11.447 1.00 1.41 C ATOM 702 O GLY A 49 9.876 3.959 12.468 1.00 1.70 O ATOM 0 H GLY A 49 10.523 2.045 8.863 1.00 1.53 H new ATOM 0 HA2 GLY A 49 9.513 1.340 10.763 1.00 1.80 H new ATOM 0 HA3 GLY A 49 10.927 1.791 11.695 1.00 1.80 H new ATOM 706 N CYS A 50 8.461 3.768 10.714 1.00 1.05 N ATOM 707 CA CYS A 50 7.672 4.932 11.080 1.00 0.92 C ATOM 708 C CYS A 50 6.207 4.505 11.187 1.00 1.20 C ATOM 709 O CYS A 50 5.599 4.106 10.196 1.00 2.16 O ATOM 710 CB CYS A 50 7.860 6.080 10.085 1.00 0.91 C ATOM 711 SG CYS A 50 6.325 6.644 9.266 1.00 0.89 S ATOM 0 H CYS A 50 8.150 3.291 9.868 1.00 1.05 H new ATOM 0 HA CYS A 50 8.010 5.314 12.043 1.00 0.92 H new ATOM 0 HB2 CYS A 50 8.308 6.925 10.607 1.00 0.91 H new ATOM 0 HB3 CYS A 50 8.569 5.766 9.319 1.00 0.91 H new ATOM 716 N LYS A 51 5.682 4.603 12.401 1.00 1.51 N ATOM 717 CA LYS A 51 4.300 4.232 12.651 1.00 1.76 C ATOM 718 C LYS A 51 3.378 5.339 12.136 1.00 1.38 C ATOM 719 O LYS A 51 2.949 6.202 12.901 1.00 2.04 O ATOM 720 CB LYS A 51 4.094 3.899 14.129 1.00 2.54 C ATOM 721 CG LYS A 51 3.771 2.415 14.317 1.00 3.47 C ATOM 722 CD LYS A 51 5.024 1.626 14.707 1.00 4.76 C ATOM 723 CE LYS A 51 5.232 1.642 16.223 1.00 5.33 C ATOM 724 NZ LYS A 51 6.674 1.575 16.549 1.00 6.73 N ATOM 0 H LYS A 51 6.190 4.934 13.221 1.00 1.51 H new ATOM 0 HA LYS A 51 4.045 3.324 12.105 1.00 1.76 H new ATOM 0 HB2 LYS A 51 4.992 4.153 14.691 1.00 2.54 H new ATOM 0 HB3 LYS A 51 3.283 4.505 14.532 1.00 2.54 H new ATOM 0 HG2 LYS A 51 3.010 2.300 15.088 1.00 3.47 H new ATOM 0 HG3 LYS A 51 3.354 2.010 13.395 1.00 3.47 H new ATOM 0 HD2 LYS A 51 4.933 0.597 14.360 1.00 4.76 H new ATOM 0 HD3 LYS A 51 5.896 2.053 14.212 1.00 4.76 H new ATOM 0 HE2 LYS A 51 4.799 2.549 16.646 1.00 5.33 H new ATOM 0 HE3 LYS A 51 4.711 0.799 16.676 1.00 5.33 H new ATOM 0 HZ1 LYS A 51 6.797 1.587 17.582 1.00 6.73 H new ATOM 0 HZ2 LYS A 51 7.077 0.698 16.162 1.00 6.73 H new ATOM 0 HZ3 LYS A 51 7.162 2.393 16.133 1.00 6.73 H new ATOM 738 N ARG A 52 3.100 5.280 10.842 1.00 1.13 N ATOM 739 CA ARG A 52 2.237 6.267 10.216 1.00 1.56 C ATOM 740 C ARG A 52 1.131 5.574 9.417 1.00 1.44 C ATOM 741 O ARG A 52 -0.053 5.806 9.660 1.00 2.27 O ATOM 742 CB ARG A 52 3.033 7.182 9.283 1.00 2.33 C ATOM 743 CG ARG A 52 3.713 8.306 10.067 1.00 3.16 C ATOM 744 CD ARG A 52 2.717 9.418 10.405 1.00 3.45 C ATOM 745 NE ARG A 52 2.921 9.874 11.799 1.00 3.94 N ATOM 746 CZ ARG A 52 1.980 10.478 12.536 1.00 4.30 C ATOM 747 NH1 ARG A 52 0.765 10.704 12.018 1.00 4.66 N ATOM 748 NH2 ARG A 52 2.254 10.856 13.792 1.00 4.98 N ATOM 0 H ARG A 52 3.457 4.564 10.210 1.00 1.13 H new ATOM 0 HA ARG A 52 1.795 6.871 11.008 1.00 1.56 H new ATOM 0 HB2 ARG A 52 3.784 6.599 8.750 1.00 2.33 H new ATOM 0 HB3 ARG A 52 2.368 7.608 8.532 1.00 2.33 H new ATOM 0 HG2 ARG A 52 4.142 7.906 10.985 1.00 3.16 H new ATOM 0 HG3 ARG A 52 4.537 8.716 9.482 1.00 3.16 H new ATOM 0 HD2 ARG A 52 2.846 10.254 9.718 1.00 3.45 H new ATOM 0 HD3 ARG A 52 1.697 9.055 10.278 1.00 3.45 H new ATOM 0 HE ARG A 52 3.835 9.718 12.224 1.00 3.94 H new ATOM 0 HH11 ARG A 52 0.557 10.416 11.062 1.00 4.66 H new ATOM 0 HH12 ARG A 52 0.049 11.164 12.580 1.00 4.66 H new ATOM 0 HH21 ARG A 52 3.179 10.684 14.186 1.00 4.98 H new ATOM 0 HH22 ARG A 52 1.538 11.316 14.354 1.00 4.98 H new ATOM 762 N CYS A 53 1.555 4.737 8.482 1.00 1.30 N ATOM 763 CA CYS A 53 0.616 4.010 7.646 1.00 1.03 C ATOM 764 C CYS A 53 -0.526 3.508 8.533 1.00 1.54 C ATOM 765 O CYS A 53 -1.654 3.990 8.430 1.00 2.95 O ATOM 766 CB CYS A 53 1.297 2.866 6.892 1.00 0.54 C ATOM 767 SG CYS A 53 2.532 1.933 7.867 1.00 0.81 S ATOM 0 H CYS A 53 2.537 4.546 8.285 1.00 1.30 H new ATOM 0 HA CYS A 53 0.216 4.675 6.880 1.00 1.03 H new ATOM 0 HB2 CYS A 53 0.531 2.173 6.543 1.00 0.54 H new ATOM 0 HB3 CYS A 53 1.786 3.273 6.007 1.00 0.54 H new ATOM 772 N GLU A 54 -0.195 2.548 9.384 1.00 1.26 N ATOM 773 CA GLU A 54 -1.179 1.977 10.287 1.00 1.55 C ATOM 774 C GLU A 54 -2.576 2.048 9.666 1.00 1.63 C ATOM 775 O GLU A 54 -3.451 2.746 10.175 1.00 2.49 O ATOM 776 CB GLU A 54 -1.147 2.677 11.646 1.00 2.02 C ATOM 777 CG GLU A 54 -1.502 4.159 11.508 1.00 3.70 C ATOM 778 CD GLU A 54 -2.426 4.610 12.641 1.00 4.17 C ATOM 779 OE1 GLU A 54 -1.947 4.613 13.797 1.00 4.31 O ATOM 780 OE2 GLU A 54 -3.590 4.942 12.327 1.00 5.16 O ATOM 0 H GLU A 54 0.741 2.151 9.467 1.00 1.26 H new ATOM 0 HA GLU A 54 -0.928 0.929 10.449 1.00 1.55 H new ATOM 0 HB2 GLU A 54 -1.849 2.193 12.325 1.00 2.02 H new ATOM 0 HB3 GLU A 54 -0.156 2.576 12.088 1.00 2.02 H new ATOM 0 HG2 GLU A 54 -0.591 4.757 11.517 1.00 3.70 H new ATOM 0 HG3 GLU A 54 -1.987 4.332 10.548 1.00 3.70 H new ATOM 787 N THR A 55 -2.740 1.316 8.573 1.00 0.97 N ATOM 788 CA THR A 55 -4.016 1.288 7.877 1.00 1.00 C ATOM 789 C THR A 55 -4.012 0.198 6.803 1.00 1.09 C ATOM 790 O THR A 55 -4.919 -0.631 6.752 1.00 2.03 O ATOM 791 CB THR A 55 -4.282 2.688 7.322 1.00 1.08 C ATOM 792 OG1 THR A 55 -5.640 2.639 6.893 1.00 1.83 O ATOM 793 CG2 THR A 55 -3.496 2.969 6.039 1.00 1.51 C ATOM 0 H THR A 55 -2.012 0.739 8.153 1.00 0.97 H new ATOM 0 HA THR A 55 -4.831 1.031 8.553 1.00 1.00 H new ATOM 0 HB THR A 55 -4.024 3.432 8.076 1.00 1.08 H new ATOM 0 HG1 THR A 55 -5.999 3.549 6.838 1.00 1.83 H new ATOM 0 HG21 THR A 55 -3.721 3.976 5.687 1.00 1.51 H new ATOM 0 HG22 THR A 55 -2.428 2.886 6.241 1.00 1.51 H new ATOM 0 HG23 THR A 55 -3.778 2.246 5.274 1.00 1.51 H new ATOM 801 N ALA A 56 -2.982 0.235 5.971 1.00 1.11 N ATOM 802 CA ALA A 56 -2.848 -0.739 4.901 1.00 1.06 C ATOM 803 C ALA A 56 -4.220 -0.985 4.268 1.00 1.17 C ATOM 804 O ALA A 56 -4.656 -0.224 3.405 1.00 2.30 O ATOM 805 CB ALA A 56 -2.222 -2.020 5.452 1.00 1.17 C ATOM 0 H ALA A 56 -2.232 0.925 6.016 1.00 1.11 H new ATOM 0 HA ALA A 56 -2.187 -0.364 4.120 1.00 1.06 H new ATOM 0 HB1 ALA A 56 -2.122 -2.750 4.649 1.00 1.17 H new ATOM 0 HB2 ALA A 56 -1.238 -1.796 5.864 1.00 1.17 H new ATOM 0 HB3 ALA A 56 -2.859 -2.428 6.236 1.00 1.17 H new ATOM 811 N CYS A 57 -4.863 -2.051 4.721 1.00 0.99 N ATOM 812 CA CYS A 57 -6.175 -2.407 4.211 1.00 0.94 C ATOM 813 C CYS A 57 -6.718 -3.568 5.048 1.00 1.15 C ATOM 814 O CYS A 57 -6.018 -4.096 5.911 1.00 1.50 O ATOM 815 CB CYS A 57 -6.128 -2.752 2.721 1.00 0.77 C ATOM 816 SG CYS A 57 -7.129 -1.659 1.649 1.00 1.11 S ATOM 0 H CYS A 57 -4.499 -2.680 5.437 1.00 0.99 H new ATOM 0 HA CYS A 57 -6.846 -1.552 4.299 1.00 0.94 H new ATOM 0 HB2 CYS A 57 -5.091 -2.715 2.386 1.00 0.77 H new ATOM 0 HB3 CYS A 57 -6.469 -3.779 2.589 1.00 0.77 H new ATOM 821 N PRO A 58 -7.992 -3.939 4.757 1.00 1.35 N ATOM 822 CA PRO A 58 -8.637 -5.027 5.472 1.00 1.77 C ATOM 823 C PRO A 58 -8.099 -6.384 5.010 1.00 1.96 C ATOM 824 O PRO A 58 -7.049 -6.453 4.373 1.00 3.33 O ATOM 825 CB PRO A 58 -10.122 -4.854 5.198 1.00 2.26 C ATOM 826 CG PRO A 58 -10.218 -3.961 3.971 1.00 2.23 C ATOM 827 CD PRO A 58 -8.851 -3.338 3.741 1.00 1.59 C ATOM 0 HA PRO A 58 -8.437 -5.001 6.543 1.00 1.77 H new ATOM 0 HB2 PRO A 58 -10.601 -5.817 5.019 1.00 2.26 H new ATOM 0 HB3 PRO A 58 -10.626 -4.401 6.051 1.00 2.26 H new ATOM 0 HG2 PRO A 58 -10.525 -4.540 3.100 1.00 2.23 H new ATOM 0 HG3 PRO A 58 -10.970 -3.187 4.120 1.00 2.23 H new ATOM 0 HD2 PRO A 58 -8.484 -3.550 2.737 1.00 1.59 H new ATOM 0 HD3 PRO A 58 -8.888 -2.254 3.845 1.00 1.59 H new ATOM 835 N THR A 59 -8.842 -7.426 5.348 1.00 1.86 N ATOM 836 CA THR A 59 -8.453 -8.775 4.976 1.00 1.99 C ATOM 837 C THR A 59 -9.042 -9.143 3.613 1.00 1.85 C ATOM 838 O THR A 59 -8.671 -10.159 3.026 1.00 2.84 O ATOM 839 CB THR A 59 -8.886 -9.720 6.099 1.00 2.63 C ATOM 840 OG1 THR A 59 -8.235 -9.203 7.257 1.00 3.21 O ATOM 841 CG2 THR A 59 -8.304 -11.125 5.940 1.00 3.57 C ATOM 0 H THR A 59 -9.712 -7.364 5.876 1.00 1.86 H new ATOM 0 HA THR A 59 -7.372 -8.857 4.862 1.00 1.99 H new ATOM 0 HB THR A 59 -9.974 -9.780 6.124 1.00 2.63 H new ATOM 0 HG1 THR A 59 -8.462 -9.755 8.034 1.00 3.21 H new ATOM 0 HG21 THR A 59 -8.643 -11.754 6.763 1.00 3.57 H new ATOM 0 HG22 THR A 59 -8.638 -11.553 4.995 1.00 3.57 H new ATOM 0 HG23 THR A 59 -7.215 -11.071 5.949 1.00 3.57 H new ATOM 849 N ASP A 60 -9.950 -8.297 3.148 1.00 1.29 N ATOM 850 CA ASP A 60 -10.593 -8.521 1.865 1.00 1.39 C ATOM 851 C ASP A 60 -9.556 -9.027 0.860 1.00 1.21 C ATOM 852 O ASP A 60 -9.889 -9.774 -0.058 1.00 1.47 O ATOM 853 CB ASP A 60 -11.191 -7.224 1.315 1.00 1.56 C ATOM 854 CG ASP A 60 -12.705 -7.251 1.097 1.00 2.26 C ATOM 855 OD1 ASP A 60 -13.392 -7.845 1.956 1.00 3.04 O ATOM 856 OD2 ASP A 60 -13.140 -6.678 0.075 1.00 2.84 O ATOM 0 H ASP A 60 -10.255 -7.456 3.637 1.00 1.29 H new ATOM 0 HA ASP A 60 -11.388 -9.252 2.010 1.00 1.39 H new ATOM 0 HB2 ASP A 60 -10.952 -6.412 2.002 1.00 1.56 H new ATOM 0 HB3 ASP A 60 -10.707 -6.992 0.366 1.00 1.56 H new ATOM 861 N PHE A 61 -8.319 -8.599 1.069 1.00 0.96 N ATOM 862 CA PHE A 61 -7.232 -8.999 0.193 1.00 1.08 C ATOM 863 C PHE A 61 -6.132 -9.717 0.977 1.00 1.30 C ATOM 864 O PHE A 61 -5.877 -10.899 0.755 1.00 1.83 O ATOM 865 CB PHE A 61 -6.654 -7.720 -0.416 1.00 0.96 C ATOM 866 CG PHE A 61 -7.239 -7.364 -1.785 1.00 1.22 C ATOM 867 CD1 PHE A 61 -6.896 -8.091 -2.881 1.00 1.86 C ATOM 868 CD2 PHE A 61 -8.102 -6.319 -1.904 1.00 2.71 C ATOM 869 CE1 PHE A 61 -7.438 -7.760 -4.152 1.00 2.03 C ATOM 870 CE2 PHE A 61 -8.644 -5.989 -3.174 1.00 3.15 C ATOM 871 CZ PHE A 61 -8.302 -6.716 -4.271 1.00 2.15 C ATOM 0 H PHE A 61 -8.046 -7.980 1.832 1.00 0.96 H new ATOM 0 HA PHE A 61 -7.603 -9.682 -0.571 1.00 1.08 H new ATOM 0 HB2 PHE A 61 -6.830 -6.891 0.270 1.00 0.96 H new ATOM 0 HB3 PHE A 61 -5.574 -7.831 -0.511 1.00 0.96 H new ATOM 0 HD1 PHE A 61 -6.211 -8.921 -2.786 1.00 1.86 H new ATOM 0 HD2 PHE A 61 -8.374 -5.741 -1.033 1.00 2.71 H new ATOM 0 HE1 PHE A 61 -7.164 -8.337 -5.023 1.00 2.03 H new ATOM 0 HE2 PHE A 61 -9.329 -5.159 -3.269 1.00 3.15 H new ATOM 0 HZ PHE A 61 -8.716 -6.465 -5.236 1.00 2.15 H new ATOM 881 N LEU A 62 -5.510 -8.972 1.880 1.00 1.13 N ATOM 882 CA LEU A 62 -4.443 -9.523 2.699 1.00 1.48 C ATOM 883 C LEU A 62 -4.839 -10.925 3.167 1.00 1.80 C ATOM 884 O LEU A 62 -5.869 -11.098 3.816 1.00 2.14 O ATOM 885 CB LEU A 62 -4.097 -8.567 3.842 1.00 1.77 C ATOM 886 CG LEU A 62 -3.461 -7.236 3.434 1.00 1.70 C ATOM 887 CD1 LEU A 62 -3.582 -6.204 4.556 1.00 2.17 C ATOM 888 CD2 LEU A 62 -2.010 -7.435 2.991 1.00 2.94 C ATOM 0 H LEU A 62 -5.725 -7.992 2.062 1.00 1.13 H new ATOM 0 HA LEU A 62 -3.529 -9.628 2.115 1.00 1.48 H new ATOM 0 HB2 LEU A 62 -5.009 -8.355 4.401 1.00 1.77 H new ATOM 0 HB3 LEU A 62 -3.417 -9.078 4.524 1.00 1.77 H new ATOM 0 HG LEU A 62 -4.008 -6.844 2.577 1.00 1.70 H new ATOM 0 HD11 LEU A 62 -3.122 -5.268 4.240 1.00 2.17 H new ATOM 0 HD12 LEU A 62 -4.635 -6.033 4.782 1.00 2.17 H new ATOM 0 HD13 LEU A 62 -3.075 -6.574 5.447 1.00 2.17 H new ATOM 0 HD21 LEU A 62 -1.581 -6.474 2.706 1.00 2.94 H new ATOM 0 HD22 LEU A 62 -1.434 -7.860 3.813 1.00 2.94 H new ATOM 0 HD23 LEU A 62 -1.980 -8.113 2.138 1.00 2.94 H new ATOM 900 N SER A 63 -3.998 -11.889 2.821 1.00 2.22 N ATOM 901 CA SER A 63 -4.246 -13.269 3.199 1.00 2.77 C ATOM 902 C SER A 63 -2.936 -13.944 3.607 1.00 2.74 C ATOM 903 O SER A 63 -2.807 -14.432 4.729 1.00 2.88 O ATOM 904 CB SER A 63 -4.908 -14.042 2.056 1.00 3.82 C ATOM 905 OG SER A 63 -6.328 -13.930 2.087 1.00 4.33 O ATOM 0 H SER A 63 -3.144 -11.741 2.283 1.00 2.22 H new ATOM 0 HA SER A 63 -4.929 -13.273 4.049 1.00 2.77 H new ATOM 0 HB2 SER A 63 -4.536 -13.668 1.102 1.00 3.82 H new ATOM 0 HB3 SER A 63 -4.626 -15.093 2.118 1.00 3.82 H new ATOM 0 HG SER A 63 -6.712 -14.436 1.341 1.00 4.33 H new ATOM 911 N ILE A 64 -1.994 -13.951 2.675 1.00 3.45 N ATOM 912 CA ILE A 64 -0.698 -14.558 2.924 1.00 4.03 C ATOM 913 C ILE A 64 -0.170 -14.086 4.280 1.00 2.83 C ATOM 914 O ILE A 64 -0.185 -14.839 5.252 1.00 2.69 O ATOM 915 CB ILE A 64 0.257 -14.279 1.762 1.00 5.33 C ATOM 916 CG1 ILE A 64 -0.248 -14.924 0.469 1.00 6.56 C ATOM 917 CG2 ILE A 64 1.682 -14.718 2.104 1.00 6.05 C ATOM 918 CD1 ILE A 64 -0.115 -16.448 0.530 1.00 7.51 C ATOM 0 H ILE A 64 -2.103 -13.545 1.745 1.00 3.45 H new ATOM 0 HA ILE A 64 -0.790 -15.643 2.977 1.00 4.03 H new ATOM 0 HB ILE A 64 0.284 -13.202 1.595 1.00 5.33 H new ATOM 0 HG12 ILE A 64 -1.291 -14.652 0.306 1.00 6.56 H new ATOM 0 HG13 ILE A 64 0.318 -14.539 -0.379 1.00 6.56 H new ATOM 0 HG21 ILE A 64 2.340 -14.508 1.261 1.00 6.05 H new ATOM 0 HG22 ILE A 64 2.030 -14.172 2.981 1.00 6.05 H new ATOM 0 HG23 ILE A 64 1.693 -15.787 2.315 1.00 6.05 H new ATOM 0 HD11 ILE A 64 -0.480 -16.883 -0.400 1.00 7.51 H new ATOM 0 HD12 ILE A 64 0.932 -16.717 0.669 1.00 7.51 H new ATOM 0 HD13 ILE A 64 -0.702 -16.831 1.365 1.00 7.51 H new ATOM 930 N ARG A 65 0.281 -12.841 4.303 1.00 2.41 N ATOM 931 CA ARG A 65 0.812 -12.259 5.523 1.00 1.88 C ATOM 932 C ARG A 65 -0.287 -11.504 6.273 1.00 3.08 C ATOM 933 O ARG A 65 -1.032 -10.730 5.675 1.00 4.35 O ATOM 934 CB ARG A 65 1.965 -11.300 5.221 1.00 1.40 C ATOM 935 CG ARG A 65 2.992 -11.952 4.292 1.00 1.45 C ATOM 936 CD ARG A 65 4.178 -11.018 4.043 1.00 2.17 C ATOM 937 NE ARG A 65 4.761 -11.283 2.710 1.00 3.27 N ATOM 938 CZ ARG A 65 5.465 -12.381 2.403 1.00 3.43 C ATOM 939 NH1 ARG A 65 5.678 -13.322 3.333 1.00 3.12 N ATOM 940 NH2 ARG A 65 5.956 -12.539 1.167 1.00 4.75 N ATOM 0 H ARG A 65 0.290 -12.218 3.495 1.00 2.41 H new ATOM 0 HA ARG A 65 1.186 -13.074 6.143 1.00 1.88 H new ATOM 0 HB2 ARG A 65 1.576 -10.392 4.759 1.00 1.40 H new ATOM 0 HB3 ARG A 65 2.448 -11.002 6.152 1.00 1.40 H new ATOM 0 HG2 ARG A 65 3.345 -12.885 4.732 1.00 1.45 H new ATOM 0 HG3 ARG A 65 2.519 -12.206 3.343 1.00 1.45 H new ATOM 0 HD2 ARG A 65 3.853 -9.980 4.107 1.00 2.17 H new ATOM 0 HD3 ARG A 65 4.934 -11.163 4.815 1.00 2.17 H new ATOM 0 HE ARG A 65 4.618 -10.586 1.979 1.00 3.27 H new ATOM 0 HH11 ARG A 65 5.304 -13.202 4.274 1.00 3.12 H new ATOM 0 HH12 ARG A 65 6.214 -14.158 3.099 1.00 3.12 H new ATOM 0 HH21 ARG A 65 5.794 -11.823 0.459 1.00 4.75 H new ATOM 0 HH22 ARG A 65 6.492 -13.375 0.934 1.00 4.75 H new ATOM 954 N VAL A 66 -0.353 -11.756 7.572 1.00 3.27 N ATOM 955 CA VAL A 66 -1.349 -11.110 8.410 1.00 4.43 C ATOM 956 C VAL A 66 -0.648 -10.380 9.558 1.00 4.75 C ATOM 957 O VAL A 66 -1.151 -10.352 10.680 1.00 6.21 O ATOM 958 CB VAL A 66 -2.374 -12.138 8.893 1.00 5.57 C ATOM 959 CG1 VAL A 66 -3.405 -11.490 9.820 1.00 6.78 C ATOM 960 CG2 VAL A 66 -3.056 -12.828 7.710 1.00 6.49 C ATOM 0 H VAL A 66 0.267 -12.399 8.065 1.00 3.27 H new ATOM 0 HA VAL A 66 -1.902 -10.364 7.839 1.00 4.43 H new ATOM 0 HB VAL A 66 -1.843 -12.899 9.464 1.00 5.57 H new ATOM 0 HG11 VAL A 66 -4.122 -12.242 10.149 1.00 6.78 H new ATOM 0 HG12 VAL A 66 -2.899 -11.067 10.688 1.00 6.78 H new ATOM 0 HG13 VAL A 66 -3.929 -10.699 9.284 1.00 6.78 H new ATOM 0 HG21 VAL A 66 -3.780 -13.554 8.080 1.00 6.49 H new ATOM 0 HG22 VAL A 66 -3.568 -12.083 7.100 1.00 6.49 H new ATOM 0 HG23 VAL A 66 -2.307 -13.339 7.105 1.00 6.49 H new ATOM 970 N TYR A 67 0.504 -9.808 9.238 1.00 3.89 N ATOM 971 CA TYR A 67 1.280 -9.081 10.228 1.00 4.29 C ATOM 972 C TYR A 67 1.951 -7.854 9.607 1.00 3.69 C ATOM 973 O TYR A 67 2.189 -7.818 8.401 1.00 4.96 O ATOM 974 CB TYR A 67 2.362 -10.050 10.711 1.00 5.12 C ATOM 975 CG TYR A 67 2.900 -10.977 9.619 1.00 5.51 C ATOM 976 CD1 TYR A 67 3.865 -10.523 8.743 1.00 4.61 C ATOM 977 CD2 TYR A 67 2.420 -12.266 9.510 1.00 7.12 C ATOM 978 CE1 TYR A 67 4.371 -11.394 7.715 1.00 5.08 C ATOM 979 CE2 TYR A 67 2.927 -13.138 8.482 1.00 7.58 C ATOM 980 CZ TYR A 67 3.878 -12.659 7.635 1.00 6.42 C ATOM 981 OH TYR A 67 4.356 -13.483 6.664 1.00 6.94 O ATOM 0 H TYR A 67 0.919 -9.834 8.306 1.00 3.89 H new ATOM 0 HA TYR A 67 0.639 -8.733 11.038 1.00 4.29 H new ATOM 0 HB2 TYR A 67 3.190 -9.476 11.126 1.00 5.12 H new ATOM 0 HB3 TYR A 67 1.957 -10.657 11.521 1.00 5.12 H new ATOM 0 HD1 TYR A 67 4.240 -9.514 8.829 1.00 4.61 H new ATOM 0 HD2 TYR A 67 1.664 -12.621 10.195 1.00 7.12 H new ATOM 0 HE1 TYR A 67 5.125 -11.051 7.023 1.00 5.08 H new ATOM 0 HE2 TYR A 67 2.561 -14.149 8.386 1.00 7.58 H new ATOM 0 HH TYR A 67 3.914 -14.355 6.728 1.00 6.94 H new ATOM 991 N LEU A 68 2.237 -6.882 10.458 1.00 2.66 N ATOM 992 CA LEU A 68 2.876 -5.657 10.008 1.00 2.59 C ATOM 993 C LEU A 68 4.205 -5.998 9.332 1.00 3.95 C ATOM 994 O LEU A 68 4.531 -7.171 9.154 1.00 5.08 O ATOM 995 CB LEU A 68 3.012 -4.667 11.167 1.00 1.96 C ATOM 996 CG LEU A 68 1.962 -3.555 11.227 1.00 2.18 C ATOM 997 CD1 LEU A 68 2.031 -2.807 12.560 1.00 3.05 C ATOM 998 CD2 LEU A 68 2.095 -2.609 10.031 1.00 2.03 C ATOM 0 H LEU A 68 2.038 -6.917 11.458 1.00 2.66 H new ATOM 0 HA LEU A 68 2.258 -5.157 9.262 1.00 2.59 H new ATOM 0 HB2 LEU A 68 2.974 -5.226 12.102 1.00 1.96 H new ATOM 0 HB3 LEU A 68 3.998 -4.206 11.111 1.00 1.96 H new ATOM 0 HG LEU A 68 0.975 -4.014 11.166 1.00 2.18 H new ATOM 0 HD11 LEU A 68 1.275 -2.022 12.576 1.00 3.05 H new ATOM 0 HD12 LEU A 68 1.849 -3.504 13.378 1.00 3.05 H new ATOM 0 HD13 LEU A 68 3.019 -2.361 12.676 1.00 3.05 H new ATOM 0 HD21 LEU A 68 1.337 -1.828 10.098 1.00 2.03 H new ATOM 0 HD22 LEU A 68 3.086 -2.154 10.035 1.00 2.03 H new ATOM 0 HD23 LEU A 68 1.957 -3.170 9.107 1.00 2.03 H new ATOM 1010 N GLY A 69 4.936 -4.954 8.974 1.00 4.69 N ATOM 1011 CA GLY A 69 6.223 -5.128 8.321 1.00 6.71 C ATOM 1012 C GLY A 69 7.065 -6.182 9.043 1.00 6.31 C ATOM 1013 O GLY A 69 7.964 -6.776 8.450 1.00 7.90 O ATOM 0 H GLY A 69 4.662 -3.983 9.124 1.00 4.69 H new ATOM 0 HA2 GLY A 69 6.071 -5.426 7.284 1.00 6.71 H new ATOM 0 HA3 GLY A 69 6.758 -4.178 8.305 1.00 6.71 H new ATOM 1017 N ALA A 70 6.744 -6.382 10.313 1.00 4.46 N ATOM 1018 CA ALA A 70 7.460 -7.353 11.121 1.00 4.06 C ATOM 1019 C ALA A 70 8.898 -6.873 11.333 1.00 4.08 C ATOM 1020 O ALA A 70 9.274 -6.501 12.443 1.00 4.27 O ATOM 1021 CB ALA A 70 7.396 -8.725 10.447 1.00 4.07 C ATOM 0 H ALA A 70 5.997 -5.888 10.802 1.00 4.46 H new ATOM 0 HA ALA A 70 6.997 -7.451 12.103 1.00 4.06 H new ATOM 0 HB1 ALA A 70 7.934 -9.454 11.054 1.00 4.07 H new ATOM 0 HB2 ALA A 70 6.355 -9.033 10.347 1.00 4.07 H new ATOM 0 HB3 ALA A 70 7.854 -8.667 9.459 1.00 4.07 H new ATOM 1027 N GLU A 71 9.661 -6.898 10.250 1.00 4.31 N ATOM 1028 CA GLU A 71 11.049 -6.470 10.304 1.00 4.62 C ATOM 1029 C GLU A 71 11.852 -7.387 11.229 1.00 4.74 C ATOM 1030 O GLU A 71 12.473 -8.345 10.773 1.00 5.74 O ATOM 1031 CB GLU A 71 11.156 -5.010 10.750 1.00 4.44 C ATOM 1032 CG GLU A 71 12.619 -4.582 10.876 1.00 5.75 C ATOM 1033 CD GLU A 71 12.982 -4.293 12.333 1.00 6.27 C ATOM 1034 OE1 GLU A 71 12.787 -3.130 12.747 1.00 6.90 O ATOM 1035 OE2 GLU A 71 13.448 -5.242 13.000 1.00 6.84 O ATOM 0 H GLU A 71 9.345 -7.208 9.331 1.00 4.31 H new ATOM 0 HA GLU A 71 11.470 -6.540 9.301 1.00 4.62 H new ATOM 0 HB2 GLU A 71 10.646 -4.368 10.032 1.00 4.44 H new ATOM 0 HB3 GLU A 71 10.652 -4.880 11.708 1.00 4.44 H new ATOM 0 HG2 GLU A 71 13.266 -5.367 10.485 1.00 5.75 H new ATOM 0 HG3 GLU A 71 12.795 -3.693 10.270 1.00 5.75 H new ATOM 1042 N THR A 72 11.812 -7.059 12.513 1.00 4.43 N ATOM 1043 CA THR A 72 12.528 -7.842 13.506 1.00 5.19 C ATOM 1044 C THR A 72 13.879 -8.300 12.952 1.00 6.08 C ATOM 1045 O THR A 72 14.380 -9.359 13.326 1.00 7.19 O ATOM 1046 CB THR A 72 11.624 -8.999 13.939 1.00 6.39 C ATOM 1047 OG1 THR A 72 11.164 -9.557 12.711 1.00 7.43 O ATOM 1048 CG2 THR A 72 10.348 -8.517 14.630 1.00 6.21 C ATOM 0 H THR A 72 11.296 -6.263 12.888 1.00 4.43 H new ATOM 0 HA THR A 72 12.760 -7.245 14.388 1.00 5.19 H new ATOM 0 HB THR A 72 12.174 -9.658 14.611 1.00 6.39 H new ATOM 0 HG1 THR A 72 11.927 -9.711 12.116 1.00 7.43 H new ATOM 0 HG21 THR A 72 9.743 -9.377 14.917 1.00 6.21 H new ATOM 0 HG22 THR A 72 10.610 -7.945 15.520 1.00 6.21 H new ATOM 0 HG23 THR A 72 9.780 -7.885 13.947 1.00 6.21 H new ATOM 1056 N THR A 73 14.429 -7.481 12.068 1.00 6.16 N ATOM 1057 CA THR A 73 15.711 -7.788 11.459 1.00 7.56 C ATOM 1058 C THR A 73 16.746 -6.723 11.827 1.00 7.71 C ATOM 1059 O THR A 73 17.928 -7.027 11.978 1.00 8.54 O ATOM 1060 CB THR A 73 15.496 -7.930 9.951 1.00 8.76 C ATOM 1061 OG1 THR A 73 16.811 -8.091 9.426 1.00 10.28 O ATOM 1062 CG2 THR A 73 14.992 -6.637 9.307 1.00 9.57 C ATOM 0 H THR A 73 14.009 -6.604 11.759 1.00 6.16 H new ATOM 0 HA THR A 73 16.112 -8.729 11.835 1.00 7.56 H new ATOM 0 HB THR A 73 14.783 -8.732 9.760 1.00 8.76 H new ATOM 0 HG1 THR A 73 16.764 -8.192 8.452 1.00 10.28 H new ATOM 0 HG21 THR A 73 14.856 -6.793 8.237 1.00 9.57 H new ATOM 0 HG22 THR A 73 14.040 -6.354 9.756 1.00 9.57 H new ATOM 0 HG23 THR A 73 15.720 -5.842 9.469 1.00 9.57 H new ATOM 1070 N ARG A 74 16.264 -5.496 11.961 1.00 7.38 N ATOM 1071 CA ARG A 74 17.133 -4.384 12.309 1.00 8.30 C ATOM 1072 C ARG A 74 17.233 -4.245 13.829 1.00 7.69 C ATOM 1073 O ARG A 74 18.215 -3.714 14.343 1.00 8.55 O ATOM 1074 CB ARG A 74 16.612 -3.074 11.716 1.00 9.55 C ATOM 1075 CG ARG A 74 16.616 -3.123 10.187 1.00 10.28 C ATOM 1076 CD ARG A 74 15.297 -2.595 9.618 1.00 10.54 C ATOM 1077 NE ARG A 74 15.543 -1.373 8.822 1.00 12.60 N ATOM 1078 CZ ARG A 74 14.574 -0.626 8.274 1.00 13.38 C ATOM 1079 NH1 ARG A 74 13.289 -0.973 8.433 1.00 12.34 N ATOM 1080 NH2 ARG A 74 14.889 0.468 7.568 1.00 15.40 N ATOM 0 H ARG A 74 15.283 -5.247 11.835 1.00 7.38 H new ATOM 0 HA ARG A 74 18.120 -4.590 11.895 1.00 8.30 H new ATOM 0 HB2 ARG A 74 15.600 -2.886 12.074 1.00 9.55 H new ATOM 0 HB3 ARG A 74 17.231 -2.245 12.058 1.00 9.55 H new ATOM 0 HG2 ARG A 74 17.445 -2.529 9.803 1.00 10.28 H new ATOM 0 HG3 ARG A 74 16.776 -4.148 9.853 1.00 10.28 H new ATOM 0 HD2 ARG A 74 14.829 -3.357 8.995 1.00 10.54 H new ATOM 0 HD3 ARG A 74 14.603 -2.377 10.429 1.00 10.54 H new ATOM 0 HE ARG A 74 16.510 -1.080 8.681 1.00 12.60 H new ATOM 0 HH11 ARG A 74 13.048 -1.805 8.971 1.00 12.34 H new ATOM 0 HH12 ARG A 74 12.552 -0.405 8.016 1.00 12.34 H new ATOM 0 HH21 ARG A 74 15.867 0.733 7.447 1.00 15.40 H new ATOM 0 HH22 ARG A 74 14.151 1.036 7.151 1.00 15.40 H new ATOM 1094 N SER A 75 16.203 -4.732 14.506 1.00 6.64 N ATOM 1095 CA SER A 75 16.163 -4.668 15.956 1.00 6.98 C ATOM 1096 C SER A 75 16.015 -6.075 16.538 1.00 6.65 C ATOM 1097 O SER A 75 15.938 -6.243 17.754 1.00 7.62 O ATOM 1098 CB SER A 75 15.020 -3.772 16.437 1.00 7.62 C ATOM 1099 OG SER A 75 15.490 -2.507 16.896 1.00 9.11 O ATOM 0 H SER A 75 15.390 -5.173 14.076 1.00 6.64 H new ATOM 0 HA SER A 75 17.100 -4.234 16.305 1.00 6.98 H new ATOM 0 HB2 SER A 75 14.310 -3.622 15.623 1.00 7.62 H new ATOM 0 HB3 SER A 75 14.481 -4.272 17.242 1.00 7.62 H new ATOM 0 HG SER A 75 14.728 -1.908 17.042 1.00 9.11 H new ATOM 1105 N MET A 76 15.980 -7.051 15.642 1.00 6.18 N ATOM 1106 CA MET A 76 15.842 -8.438 16.051 1.00 7.02 C ATOM 1107 C MET A 76 14.454 -8.701 16.639 1.00 7.76 C ATOM 1108 O MET A 76 13.708 -9.537 16.128 1.00 8.71 O ATOM 1109 CB MET A 76 16.910 -8.770 17.096 1.00 7.63 C ATOM 1110 CG MET A 76 17.545 -10.134 16.815 1.00 8.82 C ATOM 1111 SD MET A 76 17.215 -11.250 18.170 1.00 10.12 S ATOM 1112 CE MET A 76 18.368 -12.557 17.782 1.00 11.57 C ATOM 0 H MET A 76 16.045 -6.908 14.634 1.00 6.18 H new ATOM 0 HA MET A 76 15.970 -9.071 15.173 1.00 7.02 H new ATOM 0 HB2 MET A 76 17.680 -7.998 17.092 1.00 7.63 H new ATOM 0 HB3 MET A 76 16.464 -8.770 18.090 1.00 7.63 H new ATOM 0 HG2 MET A 76 17.147 -10.546 15.888 1.00 8.82 H new ATOM 0 HG3 MET A 76 18.621 -10.023 16.678 1.00 8.82 H new ATOM 0 HE1 MET A 76 18.294 -13.343 18.534 1.00 11.57 H new ATOM 0 HE2 MET A 76 18.133 -12.970 16.801 1.00 11.57 H new ATOM 0 HE3 MET A 76 19.382 -12.157 17.774 1.00 11.57 H new ATOM 1122 N GLY A 77 14.148 -7.974 17.702 1.00 8.04 N ATOM 1123 CA GLY A 77 12.863 -8.118 18.365 1.00 9.60 C ATOM 1124 C GLY A 77 12.895 -7.504 19.765 1.00 10.53 C ATOM 1125 O GLY A 77 11.866 -7.067 20.279 1.00 11.84 O ATOM 0 H GLY A 77 14.769 -7.282 18.122 1.00 8.04 H new ATOM 0 HA2 GLY A 77 12.087 -7.636 17.770 1.00 9.60 H new ATOM 0 HA3 GLY A 77 12.602 -9.174 18.433 1.00 9.60 H new ATOM 1129 N LEU A 78 14.088 -7.489 20.343 1.00 10.17 N ATOM 1130 CA LEU A 78 14.267 -6.936 21.674 1.00 11.30 C ATOM 1131 C LEU A 78 14.999 -5.596 21.571 1.00 11.20 C ATOM 1132 O LEU A 78 14.587 -4.610 22.178 1.00 12.51 O ATOM 1133 CB LEU A 78 14.963 -7.948 22.587 1.00 11.68 C ATOM 1134 CG LEU A 78 15.812 -7.360 23.716 1.00 12.07 C ATOM 1135 CD1 LEU A 78 17.197 -6.955 23.207 1.00 11.23 C ATOM 1136 CD2 LEU A 78 15.089 -6.197 24.397 1.00 13.11 C ATOM 0 H LEU A 78 14.939 -7.851 19.913 1.00 10.17 H new ATOM 0 HA LEU A 78 13.300 -6.737 22.136 1.00 11.30 H new ATOM 0 HB2 LEU A 78 14.203 -8.592 23.029 1.00 11.68 H new ATOM 0 HB3 LEU A 78 15.601 -8.583 21.972 1.00 11.68 H new ATOM 0 HG LEU A 78 15.960 -8.133 24.470 1.00 12.07 H new ATOM 0 HD11 LEU A 78 17.780 -6.540 24.029 1.00 11.23 H new ATOM 0 HD12 LEU A 78 17.708 -7.830 22.806 1.00 11.23 H new ATOM 0 HD13 LEU A 78 17.092 -6.205 22.423 1.00 11.23 H new ATOM 0 HD21 LEU A 78 15.714 -5.797 25.195 1.00 13.11 H new ATOM 0 HD22 LEU A 78 14.890 -5.414 23.665 1.00 13.11 H new ATOM 0 HD23 LEU A 78 14.147 -6.550 24.816 1.00 13.11 H new ATOM 1148 N ALA A 79 16.074 -5.604 20.795 1.00 10.06 N ATOM 1149 CA ALA A 79 16.867 -4.403 20.603 1.00 10.45 C ATOM 1150 C ALA A 79 15.936 -3.193 20.497 1.00 11.30 C ATOM 1151 O ALA A 79 16.297 -2.090 20.907 1.00 12.53 O ATOM 1152 CB ALA A 79 17.752 -4.566 19.366 1.00 9.64 C ATOM 0 H ALA A 79 16.413 -6.424 20.292 1.00 10.06 H new ATOM 0 HA ALA A 79 17.526 -4.239 21.456 1.00 10.45 H new ATOM 0 HB1 ALA A 79 18.347 -3.664 19.223 1.00 9.64 H new ATOM 0 HB2 ALA A 79 18.415 -5.420 19.503 1.00 9.64 H new ATOM 0 HB3 ALA A 79 17.125 -4.730 18.489 1.00 9.64 H new ATOM 1158 N TYR A 80 14.757 -3.440 19.946 1.00 10.89 N ATOM 1159 CA TYR A 80 13.772 -2.386 19.781 1.00 11.90 C ATOM 1160 C TYR A 80 13.306 -1.854 21.138 1.00 13.65 C ATOM 1161 O TYR A 80 13.650 -2.411 22.180 1.00 14.49 O ATOM 1162 CB TYR A 80 12.583 -3.028 19.064 1.00 11.28 C ATOM 1163 CG TYR A 80 11.498 -3.553 20.005 1.00 12.32 C ATOM 1164 CD1 TYR A 80 11.784 -4.577 20.884 1.00 12.77 C ATOM 1165 CD2 TYR A 80 10.232 -3.004 19.974 1.00 13.23 C ATOM 1166 CE1 TYR A 80 10.763 -5.072 21.771 1.00 14.15 C ATOM 1167 CE2 TYR A 80 9.210 -3.499 20.860 1.00 14.53 C ATOM 1168 CZ TYR A 80 9.526 -4.509 21.715 1.00 14.91 C ATOM 1169 OH TYR A 80 8.561 -4.976 22.551 1.00 16.41 O ATOM 0 H TYR A 80 14.462 -4.356 19.608 1.00 10.89 H new ATOM 0 HA TYR A 80 14.195 -1.550 19.224 1.00 11.90 H new ATOM 0 HB2 TYR A 80 12.141 -2.296 18.389 1.00 11.28 H new ATOM 0 HB3 TYR A 80 12.945 -3.851 18.448 1.00 11.28 H new ATOM 0 HD1 TYR A 80 12.774 -5.008 20.907 1.00 12.77 H new ATOM 0 HD2 TYR A 80 10.008 -2.203 19.285 1.00 13.23 H new ATOM 0 HE1 TYR A 80 10.975 -5.872 22.465 1.00 14.15 H new ATOM 0 HE2 TYR A 80 8.216 -3.078 20.846 1.00 14.53 H new ATOM 0 HH TYR A 80 7.730 -4.480 22.401 1.00 16.41 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -5.750 1.058 -1.492 1.00 0.57 FE HETATM 1181 FE2 SF4 A 81 -6.727 2.495 0.497 1.00 0.75 FE HETATM 1182 FE3 SF4 A 81 -4.052 2.039 0.284 1.00 0.79 FE HETATM 1183 FE4 SF4 A 81 -5.742 -0.170 0.865 1.00 0.95 FE HETATM 1184 S1 SF4 A 81 -5.410 1.569 2.205 1.00 1.04 S HETATM 1185 S2 SF4 A 81 -3.834 0.001 -0.569 1.00 0.92 S HETATM 1186 S3 SF4 A 81 -7.542 0.404 -0.352 1.00 0.81 S HETATM 1187 S4 SF4 A 81 -5.327 3.200 -1.078 1.00 0.61 S HETATM 1188 FE1 SF4 A 82 6.854 3.252 6.211 1.00 0.59 FE HETATM 1189 FE2 SF4 A 82 5.833 5.103 7.806 1.00 0.67 FE HETATM 1190 FE3 SF4 A 82 4.474 2.726 7.272 1.00 0.68 FE HETATM 1191 FE4 SF4 A 82 4.830 4.614 5.180 1.00 0.79 FE HETATM 1192 S1 SF4 A 82 3.603 4.943 7.001 1.00 0.78 S HETATM 1193 S2 SF4 A 82 5.049 2.267 5.176 1.00 0.81 S HETATM 1194 S3 SF4 A 82 6.830 5.398 5.640 1.00 0.92 S HETATM 1195 S4 SF4 A 82 6.498 3.060 8.369 1.00 0.67 S