USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 429 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 53 TYR OH : rot -117:sc= 0.104 USER MOD Set 1.2: A 54 GLN : amide:sc= -3.41! C(o=-3.3!,f=-4.2!) USER MOD Set 2.1: A 24 THR OG1 : rot 46:sc= 0.72 USER MOD Set 2.2: A 65 ASN : amide:sc= -1.32 K(o=-0.6,f=-11!) USER MOD Set 3.1: A 2 THR OG1 : rot 91:sc= 1.3 USER MOD Set 3.2: A 12 SER OG : rot 180:sc= -0.823 USER MOD Single : A 1 ILE N :NH3+ 143:sc= 0.0556 (180deg=-0.125) USER MOD Single : A 4 TYR OH : rot 100:sc= 0.358 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -73:sc= 0.169 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.35! K(o=-4.3!,f=-1.4) USER MOD Single : A 20 ASN : amide:sc= -1.29 K(o=-1.3,f=-0.72) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -154:sc= -0.746 (180deg=-1.37) USER MOD Single : A 26 THR OG1 : rot 180:sc= -2.69! USER MOD Single : A 28 CYS SG : rot 180:sc= -2.21! USER MOD Single : A 37 LYS NZ :NH3+ 166:sc= -0.0224 (180deg=-0.218) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -163:sc= -0.0635 (180deg=-0.355) USER MOD Single : A 60 SER OG : rot -57:sc= 1.19 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 HIS : no HD1:sc= -1.52! K(o=-1.5!,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 15.883 4.696 -0.408 1.00 0.29 N ATOM 2 CA ILE A 1 14.527 4.526 -0.990 1.00 0.23 C ATOM 3 C ILE A 1 13.458 5.075 -0.055 1.00 0.20 C ATOM 4 O ILE A 1 13.682 5.219 1.145 1.00 0.27 O ATOM 5 CB ILE A 1 14.224 3.041 -1.276 1.00 0.22 C ATOM 6 CG1 ILE A 1 12.938 2.899 -2.105 1.00 0.20 C ATOM 7 CG2 ILE A 1 14.122 2.262 0.031 1.00 0.28 C ATOM 8 CD1 ILE A 1 12.482 1.466 -2.293 1.00 0.19 C ATOM 0 H1 ILE A 1 16.469 3.871 -0.646 1.00 0.29 H new ATOM 0 H2 ILE A 1 16.322 5.556 -0.795 1.00 0.29 H new ATOM 0 H3 ILE A 1 15.809 4.781 0.626 1.00 0.29 H new ATOM 0 HA ILE A 1 14.511 5.083 -1.927 1.00 0.23 H new ATOM 0 HB ILE A 1 15.045 2.624 -1.860 1.00 0.22 H new ATOM 0 HG12 ILE A 1 12.141 3.463 -1.620 1.00 0.20 H new ATOM 0 HG13 ILE A 1 13.097 3.350 -3.084 1.00 0.20 H new ATOM 0 HG21 ILE A 1 13.908 1.215 -0.185 1.00 0.28 H new ATOM 0 HG22 ILE A 1 15.065 2.335 0.573 1.00 0.28 H new ATOM 0 HG23 ILE A 1 13.320 2.678 0.641 1.00 0.28 H new ATOM 0 HD11 ILE A 1 11.569 1.450 -2.888 1.00 0.19 H new ATOM 0 HD12 ILE A 1 13.260 0.901 -2.807 1.00 0.19 H new ATOM 0 HD13 ILE A 1 12.289 1.015 -1.320 1.00 0.19 H new ATOM 22 N THR A 2 12.299 5.380 -0.619 1.00 0.18 N ATOM 23 CA THR A 2 11.183 5.902 0.140 1.00 0.17 C ATOM 24 C THR A 2 9.872 5.305 -0.359 1.00 0.20 C ATOM 25 O THR A 2 9.787 4.846 -1.497 1.00 0.27 O ATOM 26 CB THR A 2 11.109 7.430 0.029 1.00 0.19 C ATOM 27 OG1 THR A 2 11.449 7.845 -1.300 1.00 0.26 O ATOM 28 CG2 THR A 2 12.041 8.094 1.030 1.00 0.19 C ATOM 0 H THR A 2 12.110 5.271 -1.615 1.00 0.18 H new ATOM 0 HA THR A 2 11.338 5.627 1.183 1.00 0.17 H new ATOM 0 HB THR A 2 10.087 7.737 0.252 1.00 0.19 H new ATOM 0 HG1 THR A 2 10.637 7.889 -1.847 1.00 0.26 H new ATOM 0 HG21 THR A 2 11.970 9.177 0.931 1.00 0.19 H new ATOM 0 HG22 THR A 2 11.756 7.803 2.041 1.00 0.19 H new ATOM 0 HG23 THR A 2 13.066 7.779 0.837 1.00 0.19 H new ATOM 36 N CYS A 3 8.855 5.311 0.495 1.00 0.16 N ATOM 37 CA CYS A 3 7.547 4.771 0.128 1.00 0.19 C ATOM 38 C CYS A 3 6.436 5.591 0.777 1.00 0.19 C ATOM 39 O CYS A 3 6.668 6.273 1.775 1.00 0.27 O ATOM 40 CB CYS A 3 7.427 3.308 0.563 1.00 0.24 C ATOM 41 SG CYS A 3 8.960 2.340 0.378 1.00 0.41 S ATOM 0 H CYS A 3 8.908 5.682 1.444 1.00 0.16 H new ATOM 0 HA CYS A 3 7.447 4.826 -0.956 1.00 0.19 H new ATOM 0 HB2 CYS A 3 7.115 3.276 1.607 1.00 0.24 H new ATOM 0 HB3 CYS A 3 6.638 2.832 -0.020 1.00 0.24 H new ATOM 46 N TYR A 4 5.227 5.526 0.218 1.00 0.16 N ATOM 47 CA TYR A 4 4.104 6.272 0.771 1.00 0.18 C ATOM 48 C TYR A 4 3.338 5.448 1.802 1.00 0.23 C ATOM 49 O TYR A 4 2.943 4.314 1.537 1.00 0.26 O ATOM 50 CB TYR A 4 3.177 6.713 -0.353 1.00 0.20 C ATOM 51 CG TYR A 4 3.750 7.827 -1.202 1.00 0.20 C ATOM 52 CD1 TYR A 4 4.290 8.959 -0.613 1.00 0.31 C ATOM 53 CD2 TYR A 4 3.756 7.747 -2.591 1.00 0.33 C ATOM 54 CE1 TYR A 4 4.822 9.981 -1.377 1.00 0.36 C ATOM 55 CE2 TYR A 4 4.287 8.761 -3.362 1.00 0.35 C ATOM 56 CZ TYR A 4 4.787 9.874 -2.775 1.00 0.28 C ATOM 57 OH TYR A 4 5.350 10.889 -3.516 1.00 0.35 O ATOM 0 H TYR A 4 5.005 4.970 -0.608 1.00 0.16 H new ATOM 0 HA TYR A 4 4.497 7.151 1.281 1.00 0.18 H new ATOM 0 HB2 TYR A 4 2.958 5.856 -0.990 1.00 0.20 H new ATOM 0 HB3 TYR A 4 2.230 7.043 0.075 1.00 0.20 H new ATOM 0 HD1 TYR A 4 4.295 9.045 0.464 1.00 0.31 H new ATOM 0 HD2 TYR A 4 3.338 6.876 -3.074 1.00 0.33 H new ATOM 0 HE1 TYR A 4 5.258 10.849 -0.904 1.00 0.36 H new ATOM 0 HE2 TYR A 4 4.304 8.666 -4.438 1.00 0.35 H new ATOM 0 HH TYR A 4 6.242 10.618 -3.817 1.00 0.35 H new ATOM 67 N LYS A 5 3.135 6.034 2.981 1.00 0.32 N ATOM 68 CA LYS A 5 2.419 5.360 4.063 1.00 0.40 C ATOM 69 C LYS A 5 0.912 5.579 3.943 1.00 0.49 C ATOM 70 O LYS A 5 0.444 6.713 3.928 1.00 0.86 O ATOM 71 CB LYS A 5 2.915 5.863 5.420 1.00 0.58 C ATOM 72 CG LYS A 5 4.426 5.781 5.588 1.00 0.92 C ATOM 73 CD LYS A 5 4.927 4.348 5.483 1.00 1.68 C ATOM 74 CE LYS A 5 6.439 4.275 5.625 1.00 2.11 C ATOM 75 NZ LYS A 5 6.948 2.886 5.454 1.00 2.69 N ATOM 0 H LYS A 5 3.456 6.974 3.211 1.00 0.32 H new ATOM 0 HA LYS A 5 2.617 4.291 3.985 1.00 0.40 H new ATOM 0 HB2 LYS A 5 2.599 6.898 5.551 1.00 0.58 H new ATOM 0 HB3 LYS A 5 2.438 5.282 6.209 1.00 0.58 H new ATOM 0 HG2 LYS A 5 4.910 6.393 4.827 1.00 0.92 H new ATOM 0 HG3 LYS A 5 4.708 6.195 6.556 1.00 0.92 H new ATOM 0 HD2 LYS A 5 4.458 3.740 6.256 1.00 1.68 H new ATOM 0 HD3 LYS A 5 4.630 3.927 4.523 1.00 1.68 H new ATOM 0 HE2 LYS A 5 6.905 4.926 4.885 1.00 2.11 H new ATOM 0 HE3 LYS A 5 6.730 4.650 6.606 1.00 2.11 H new ATOM 0 HZ1 LYS A 5 7.983 2.880 5.558 1.00 2.69 H new ATOM 0 HZ2 LYS A 5 6.524 2.269 6.176 1.00 2.69 H new ATOM 0 HZ3 LYS A 5 6.693 2.537 4.508 1.00 2.69 H new ATOM 89 N THR A 6 0.166 4.475 3.879 1.00 0.46 N ATOM 90 CA THR A 6 -1.299 4.504 3.746 1.00 0.50 C ATOM 91 C THR A 6 -1.993 5.634 4.526 1.00 0.60 C ATOM 92 O THR A 6 -2.851 6.314 3.962 1.00 0.64 O ATOM 93 CB THR A 6 -1.955 3.166 4.139 1.00 0.57 C ATOM 94 OG1 THR A 6 -3.139 3.403 4.910 1.00 1.51 O ATOM 95 CG2 THR A 6 -1.000 2.299 4.925 1.00 1.08 C ATOM 0 H THR A 6 0.556 3.533 3.918 1.00 0.46 H new ATOM 0 HA THR A 6 -1.447 4.695 2.683 1.00 0.50 H new ATOM 0 HB THR A 6 -2.219 2.641 3.221 1.00 0.57 H new ATOM 0 HG1 THR A 6 -3.548 2.546 5.153 1.00 1.51 H new ATOM 0 HG21 THR A 6 -1.491 1.362 5.188 1.00 1.08 H new ATOM 0 HG22 THR A 6 -0.118 2.089 4.320 1.00 1.08 H new ATOM 0 HG23 THR A 6 -0.701 2.819 5.835 1.00 1.08 H new ATOM 103 N PRO A 7 -1.666 5.847 5.826 1.00 0.71 N ATOM 104 CA PRO A 7 -2.298 6.888 6.645 1.00 0.85 C ATOM 105 C PRO A 7 -2.648 8.161 5.879 1.00 0.81 C ATOM 106 O PRO A 7 -1.999 8.511 4.896 1.00 0.76 O ATOM 107 CB PRO A 7 -1.237 7.172 7.695 1.00 0.97 C ATOM 108 CG PRO A 7 -0.591 5.852 7.926 1.00 1.03 C ATOM 109 CD PRO A 7 -0.668 5.095 6.620 1.00 0.76 C ATOM 0 HA PRO A 7 -3.258 6.555 7.039 1.00 0.85 H new ATOM 0 HB2 PRO A 7 -0.517 7.912 7.344 1.00 0.97 H new ATOM 0 HB3 PRO A 7 -1.678 7.565 8.611 1.00 0.97 H new ATOM 0 HG2 PRO A 7 0.445 5.978 8.239 1.00 1.03 H new ATOM 0 HG3 PRO A 7 -1.100 5.306 8.720 1.00 1.03 H new ATOM 0 HD2 PRO A 7 0.300 5.065 6.119 1.00 0.76 H new ATOM 0 HD3 PRO A 7 -0.979 4.062 6.776 1.00 0.76 H new ATOM 117 N ILE A 8 -3.677 8.853 6.366 1.00 0.89 N ATOM 118 CA ILE A 8 -4.155 10.091 5.754 1.00 0.90 C ATOM 119 C ILE A 8 -3.009 10.962 5.235 1.00 0.81 C ATOM 120 O ILE A 8 -3.028 11.378 4.076 1.00 0.77 O ATOM 121 CB ILE A 8 -5.008 10.899 6.751 1.00 1.04 C ATOM 122 CG1 ILE A 8 -6.195 10.059 7.223 1.00 1.15 C ATOM 123 CG2 ILE A 8 -5.470 12.210 6.127 1.00 1.08 C ATOM 124 CD1 ILE A 8 -7.218 9.790 6.144 1.00 1.82 C ATOM 0 H ILE A 8 -4.202 8.572 7.194 1.00 0.89 H new ATOM 0 HA ILE A 8 -4.769 9.802 4.901 1.00 0.90 H new ATOM 0 HB ILE A 8 -4.397 11.147 7.619 1.00 1.04 H new ATOM 0 HG12 ILE A 8 -5.826 9.108 7.606 1.00 1.15 H new ATOM 0 HG13 ILE A 8 -6.682 10.570 8.054 1.00 1.15 H new ATOM 0 HG21 ILE A 8 -6.071 12.764 6.848 1.00 1.08 H new ATOM 0 HG22 ILE A 8 -4.601 12.805 5.845 1.00 1.08 H new ATOM 0 HG23 ILE A 8 -6.069 12.000 5.241 1.00 1.08 H new ATOM 0 HD11 ILE A 8 -8.030 9.189 6.554 1.00 1.82 H new ATOM 0 HD12 ILE A 8 -7.617 10.736 5.777 1.00 1.82 H new ATOM 0 HD13 ILE A 8 -6.747 9.251 5.322 1.00 1.82 H new ATOM 136 N PRO A 9 -1.999 11.266 6.078 1.00 0.81 N ATOM 137 CA PRO A 9 -0.854 12.082 5.661 1.00 0.75 C ATOM 138 C PRO A 9 0.126 11.303 4.798 1.00 0.61 C ATOM 139 O PRO A 9 1.335 11.384 5.005 1.00 0.56 O ATOM 140 CB PRO A 9 -0.200 12.448 6.988 1.00 0.84 C ATOM 141 CG PRO A 9 -0.489 11.278 7.853 1.00 0.89 C ATOM 142 CD PRO A 9 -1.887 10.866 7.497 1.00 0.90 C ATOM 0 HA PRO A 9 -1.156 12.936 5.055 1.00 0.75 H new ATOM 0 HB2 PRO A 9 0.872 12.609 6.876 1.00 0.84 H new ATOM 0 HB3 PRO A 9 -0.618 13.366 7.402 1.00 0.84 H new ATOM 0 HG2 PRO A 9 0.219 10.469 7.672 1.00 0.89 H new ATOM 0 HG3 PRO A 9 -0.411 11.539 8.908 1.00 0.89 H new ATOM 0 HD2 PRO A 9 -2.038 9.794 7.628 1.00 0.90 H new ATOM 0 HD3 PRO A 9 -2.627 11.370 8.118 1.00 0.90 H new ATOM 150 N ILE A 10 -0.401 10.531 3.847 1.00 0.58 N ATOM 151 CA ILE A 10 0.435 9.751 2.948 1.00 0.46 C ATOM 152 C ILE A 10 1.663 10.550 2.532 1.00 0.36 C ATOM 153 O ILE A 10 1.584 11.461 1.706 1.00 0.40 O ATOM 154 CB ILE A 10 -0.346 9.286 1.696 1.00 0.52 C ATOM 155 CG1 ILE A 10 -1.177 8.046 2.033 1.00 0.68 C ATOM 156 CG2 ILE A 10 0.603 8.989 0.542 1.00 0.54 C ATOM 157 CD1 ILE A 10 -2.595 8.094 1.514 1.00 0.61 C ATOM 0 H ILE A 10 -1.403 10.432 3.683 1.00 0.58 H new ATOM 0 HA ILE A 10 0.755 8.862 3.491 1.00 0.46 H new ATOM 0 HB ILE A 10 -1.013 10.090 1.386 1.00 0.52 H new ATOM 0 HG12 ILE A 10 -0.681 7.167 1.622 1.00 0.68 H new ATOM 0 HG13 ILE A 10 -1.202 7.922 3.116 1.00 0.68 H new ATOM 0 HG21 ILE A 10 0.030 8.664 -0.326 1.00 0.54 H new ATOM 0 HG22 ILE A 10 1.163 9.890 0.291 1.00 0.54 H new ATOM 0 HG23 ILE A 10 1.296 8.200 0.835 1.00 0.54 H new ATOM 0 HD11 ILE A 10 -3.116 7.179 1.795 1.00 0.61 H new ATOM 0 HD12 ILE A 10 -3.111 8.952 1.944 1.00 0.61 H new ATOM 0 HD13 ILE A 10 -2.582 8.186 0.428 1.00 0.61 H new ATOM 169 N THR A 11 2.792 10.208 3.131 1.00 0.30 N ATOM 170 CA THR A 11 4.044 10.886 2.852 1.00 0.27 C ATOM 171 C THR A 11 5.137 9.890 2.507 1.00 0.22 C ATOM 172 O THR A 11 5.014 8.694 2.777 1.00 0.24 O ATOM 173 CB THR A 11 4.504 11.739 4.050 1.00 0.33 C ATOM 174 OG1 THR A 11 4.357 10.997 5.267 1.00 0.38 O ATOM 175 CG2 THR A 11 3.710 13.034 4.138 1.00 0.39 C ATOM 0 H THR A 11 2.865 9.458 3.819 1.00 0.30 H new ATOM 0 HA THR A 11 3.865 11.541 1.999 1.00 0.27 H new ATOM 0 HB THR A 11 5.554 11.990 3.902 1.00 0.33 H new ATOM 0 HG1 THR A 11 3.406 10.928 5.495 1.00 0.38 H new ATOM 0 HG21 THR A 11 4.056 13.616 4.992 1.00 0.39 H new ATOM 0 HG22 THR A 11 3.853 13.611 3.224 1.00 0.39 H new ATOM 0 HG23 THR A 11 2.652 12.804 4.260 1.00 0.39 H new ATOM 183 N SER A 12 6.204 10.396 1.907 1.00 0.21 N ATOM 184 CA SER A 12 7.331 9.563 1.518 1.00 0.20 C ATOM 185 C SER A 12 8.353 9.481 2.645 1.00 0.25 C ATOM 186 O SER A 12 8.816 10.503 3.153 1.00 0.37 O ATOM 187 CB SER A 12 7.975 10.116 0.247 1.00 0.26 C ATOM 188 OG SER A 12 9.374 9.888 0.235 1.00 0.58 O ATOM 0 H SER A 12 6.313 11.384 1.678 1.00 0.21 H new ATOM 0 HA SER A 12 6.968 8.555 1.317 1.00 0.20 H new ATOM 0 HB2 SER A 12 7.521 9.648 -0.626 1.00 0.26 H new ATOM 0 HB3 SER A 12 7.778 11.186 0.173 1.00 0.26 H new ATOM 0 HG SER A 12 9.758 10.251 -0.590 1.00 0.58 H new ATOM 194 N GLU A 13 8.698 8.257 3.033 1.00 0.19 N ATOM 195 CA GLU A 13 9.656 8.039 4.111 1.00 0.26 C ATOM 196 C GLU A 13 10.558 6.851 3.804 1.00 0.19 C ATOM 197 O GLU A 13 10.155 5.916 3.113 1.00 0.16 O ATOM 198 CB GLU A 13 8.926 7.809 5.436 1.00 0.36 C ATOM 199 CG GLU A 13 8.134 9.016 5.913 1.00 1.32 C ATOM 200 CD GLU A 13 7.353 8.736 7.182 1.00 1.92 C ATOM 201 OE1 GLU A 13 7.916 8.929 8.280 1.00 2.36 O ATOM 202 OE2 GLU A 13 6.179 8.324 7.077 1.00 2.55 O ATOM 0 H GLU A 13 8.329 7.402 2.617 1.00 0.19 H new ATOM 0 HA GLU A 13 10.275 8.932 4.196 1.00 0.26 H new ATOM 0 HB2 GLU A 13 8.249 6.962 5.326 1.00 0.36 H new ATOM 0 HB3 GLU A 13 9.655 7.538 6.200 1.00 0.36 H new ATOM 0 HG2 GLU A 13 8.816 9.848 6.087 1.00 1.32 H new ATOM 0 HG3 GLU A 13 7.445 9.327 5.128 1.00 1.32 H new ATOM 209 N THR A 14 11.779 6.892 4.324 1.00 0.23 N ATOM 210 CA THR A 14 12.735 5.820 4.100 1.00 0.20 C ATOM 211 C THR A 14 12.352 4.569 4.883 1.00 0.21 C ATOM 212 O THR A 14 11.775 4.654 5.968 1.00 0.24 O ATOM 213 CB THR A 14 14.159 6.251 4.493 1.00 0.23 C ATOM 214 OG1 THR A 14 14.471 7.511 3.888 1.00 0.29 O ATOM 215 CG2 THR A 14 15.177 5.209 4.052 1.00 0.25 C ATOM 0 H THR A 14 12.128 7.656 4.903 1.00 0.23 H new ATOM 0 HA THR A 14 12.716 5.592 3.034 1.00 0.20 H new ATOM 0 HB THR A 14 14.202 6.346 5.578 1.00 0.23 H new ATOM 0 HG1 THR A 14 15.378 7.781 4.143 1.00 0.29 H new ATOM 0 HG21 THR A 14 16.177 5.533 4.339 1.00 0.25 H new ATOM 0 HG22 THR A 14 14.953 4.256 4.531 1.00 0.25 H new ATOM 0 HG23 THR A 14 15.131 5.091 2.969 1.00 0.25 H new ATOM 223 N CYS A 15 12.677 3.408 4.324 1.00 0.23 N ATOM 224 CA CYS A 15 12.364 2.135 4.960 1.00 0.29 C ATOM 225 C CYS A 15 13.320 1.835 6.104 1.00 0.28 C ATOM 226 O CYS A 15 14.244 2.600 6.380 1.00 0.29 O ATOM 227 CB CYS A 15 12.438 1.002 3.937 1.00 0.35 C ATOM 228 SG CYS A 15 11.472 1.294 2.424 1.00 0.81 S ATOM 0 H CYS A 15 13.159 3.323 3.429 1.00 0.23 H new ATOM 0 HA CYS A 15 11.353 2.209 5.361 1.00 0.29 H new ATOM 0 HB2 CYS A 15 13.481 0.843 3.663 1.00 0.35 H new ATOM 0 HB3 CYS A 15 12.088 0.082 4.405 1.00 0.35 H new ATOM 233 N ALA A 16 13.080 0.709 6.766 1.00 0.34 N ATOM 234 CA ALA A 16 13.917 0.274 7.873 1.00 0.36 C ATOM 235 C ALA A 16 15.130 -0.491 7.346 1.00 0.32 C ATOM 236 O ALA A 16 15.102 -0.996 6.222 1.00 0.29 O ATOM 237 CB ALA A 16 13.112 -0.595 8.830 1.00 0.39 C ATOM 0 H ALA A 16 12.307 0.079 6.552 1.00 0.34 H new ATOM 0 HA ALA A 16 14.269 1.151 8.416 1.00 0.36 H new ATOM 0 HB1 ALA A 16 13.749 -0.915 9.655 1.00 0.39 H new ATOM 0 HB2 ALA A 16 12.271 -0.022 9.222 1.00 0.39 H new ATOM 0 HB3 ALA A 16 12.739 -1.471 8.299 1.00 0.39 H new ATOM 243 N PRO A 17 16.213 -0.588 8.137 1.00 0.38 N ATOM 244 CA PRO A 17 17.425 -1.297 7.718 1.00 0.40 C ATOM 245 C PRO A 17 17.135 -2.729 7.282 1.00 0.35 C ATOM 246 O PRO A 17 16.518 -3.501 8.017 1.00 0.36 O ATOM 247 CB PRO A 17 18.317 -1.287 8.966 1.00 0.50 C ATOM 248 CG PRO A 17 17.421 -0.893 10.094 1.00 0.61 C ATOM 249 CD PRO A 17 16.351 -0.031 9.491 1.00 0.47 C ATOM 0 HA PRO A 17 17.888 -0.820 6.854 1.00 0.40 H new ATOM 0 HB2 PRO A 17 18.759 -2.268 9.140 1.00 0.50 H new ATOM 0 HB3 PRO A 17 19.140 -0.582 8.854 1.00 0.50 H new ATOM 0 HG2 PRO A 17 16.990 -1.771 10.575 1.00 0.61 H new ATOM 0 HG3 PRO A 17 17.974 -0.350 10.860 1.00 0.61 H new ATOM 0 HD2 PRO A 17 15.418 -0.092 10.051 1.00 0.47 H new ATOM 0 HD3 PRO A 17 16.641 1.019 9.469 1.00 0.47 H new ATOM 257 N GLY A 18 17.585 -3.075 6.080 1.00 0.36 N ATOM 258 CA GLY A 18 17.364 -4.410 5.558 1.00 0.35 C ATOM 259 C GLY A 18 16.335 -4.440 4.442 1.00 0.32 C ATOM 260 O GLY A 18 16.350 -5.340 3.602 1.00 0.34 O ATOM 0 H GLY A 18 18.100 -2.452 5.457 1.00 0.36 H new ATOM 0 HA2 GLY A 18 18.307 -4.812 5.188 1.00 0.35 H new ATOM 0 HA3 GLY A 18 17.036 -5.062 6.367 1.00 0.35 H new ATOM 264 N GLN A 19 15.441 -3.454 4.433 1.00 0.28 N ATOM 265 CA GLN A 19 14.398 -3.377 3.413 1.00 0.26 C ATOM 266 C GLN A 19 14.798 -2.407 2.304 1.00 0.20 C ATOM 267 O GLN A 19 15.620 -1.516 2.517 1.00 0.41 O ATOM 268 CB GLN A 19 13.072 -2.943 4.046 1.00 0.40 C ATOM 269 CG GLN A 19 12.921 -3.380 5.496 1.00 0.48 C ATOM 270 CD GLN A 19 11.475 -3.572 5.913 1.00 0.59 C ATOM 271 OE1 GLN A 19 11.178 -4.366 6.805 1.00 1.44 O ATOM 272 NE2 GLN A 19 10.567 -2.852 5.267 1.00 0.53 N ATOM 0 H GLN A 19 15.418 -2.699 5.119 1.00 0.28 H new ATOM 0 HA GLN A 19 14.272 -4.366 2.973 1.00 0.26 H new ATOM 0 HB2 GLN A 19 12.990 -1.857 3.991 1.00 0.40 H new ATOM 0 HB3 GLN A 19 12.248 -3.354 3.463 1.00 0.40 H new ATOM 0 HG2 GLN A 19 13.463 -4.314 5.646 1.00 0.48 H new ATOM 0 HG3 GLN A 19 13.384 -2.635 6.144 1.00 0.48 H new ATOM 0 HE21 GLN A 19 10.857 -2.205 4.534 1.00 0.53 H new ATOM 0 HE22 GLN A 19 9.579 -2.945 5.504 1.00 0.53 H new ATOM 281 N ASN A 20 14.214 -2.583 1.119 1.00 0.19 N ATOM 282 CA ASN A 20 14.528 -1.718 -0.016 1.00 0.21 C ATOM 283 C ASN A 20 13.421 -1.755 -1.072 1.00 0.17 C ATOM 284 O ASN A 20 13.615 -1.304 -2.200 1.00 0.21 O ATOM 285 CB ASN A 20 15.865 -2.140 -0.636 1.00 0.36 C ATOM 286 CG ASN A 20 16.370 -1.156 -1.675 1.00 1.26 C ATOM 287 OD1 ASN A 20 16.995 -0.149 -1.341 1.00 2.05 O ATOM 288 ND2 ASN A 20 16.112 -1.448 -2.945 1.00 2.02 N ATOM 0 H ASN A 20 13.527 -3.310 0.921 1.00 0.19 H new ATOM 0 HA ASN A 20 14.604 -0.694 0.349 1.00 0.21 H new ATOM 0 HB2 ASN A 20 16.610 -2.242 0.153 1.00 0.36 H new ATOM 0 HB3 ASN A 20 15.753 -3.121 -1.097 1.00 0.36 H new ATOM 0 HD21 ASN A 20 16.435 -0.827 -3.687 1.00 2.02 H new ATOM 0 HD22 ASN A 20 15.591 -2.293 -3.178 1.00 2.02 H new ATOM 295 N LEU A 21 12.258 -2.285 -0.704 1.00 0.18 N ATOM 296 CA LEU A 21 11.136 -2.366 -1.632 1.00 0.18 C ATOM 297 C LEU A 21 9.839 -1.897 -0.993 1.00 0.21 C ATOM 298 O LEU A 21 9.562 -2.191 0.159 1.00 0.39 O ATOM 299 CB LEU A 21 10.948 -3.794 -2.122 1.00 0.21 C ATOM 300 CG LEU A 21 11.568 -4.118 -3.476 1.00 0.70 C ATOM 301 CD1 LEU A 21 11.168 -5.519 -3.884 1.00 1.20 C ATOM 302 CD2 LEU A 21 11.138 -3.108 -4.532 1.00 1.31 C ATOM 0 H LEU A 21 12.069 -2.662 0.225 1.00 0.18 H new ATOM 0 HA LEU A 21 11.373 -1.711 -2.470 1.00 0.18 H new ATOM 0 HB2 LEU A 21 11.369 -4.471 -1.379 1.00 0.21 H new ATOM 0 HB3 LEU A 21 9.879 -4.003 -2.174 1.00 0.21 H new ATOM 0 HG LEU A 21 12.653 -4.061 -3.391 1.00 0.70 H new ATOM 0 HD11 LEU A 21 11.609 -5.756 -4.852 1.00 1.20 H new ATOM 0 HD12 LEU A 21 11.524 -6.231 -3.139 1.00 1.20 H new ATOM 0 HD13 LEU A 21 10.082 -5.581 -3.955 1.00 1.20 H new ATOM 0 HD21 LEU A 21 11.595 -3.364 -5.488 1.00 1.31 H new ATOM 0 HD22 LEU A 21 10.053 -3.126 -4.633 1.00 1.31 H new ATOM 0 HD23 LEU A 21 11.458 -2.110 -4.232 1.00 1.31 H new ATOM 314 N CYS A 22 9.036 -1.191 -1.764 1.00 0.20 N ATOM 315 CA CYS A 22 7.757 -0.693 -1.282 1.00 0.21 C ATOM 316 C CYS A 22 6.632 -1.597 -1.774 1.00 0.20 C ATOM 317 O CYS A 22 6.630 -2.011 -2.933 1.00 0.31 O ATOM 318 CB CYS A 22 7.531 0.740 -1.766 1.00 0.24 C ATOM 319 SG CYS A 22 8.980 1.827 -1.585 1.00 0.35 S ATOM 0 H CYS A 22 9.245 -0.947 -2.732 1.00 0.20 H new ATOM 0 HA CYS A 22 7.764 -0.695 -0.192 1.00 0.21 H new ATOM 0 HB2 CYS A 22 7.239 0.715 -2.816 1.00 0.24 H new ATOM 0 HB3 CYS A 22 6.696 1.171 -1.213 1.00 0.24 H new ATOM 324 N TYR A 23 5.678 -1.905 -0.900 1.00 0.21 N ATOM 325 CA TYR A 23 4.570 -2.766 -1.277 1.00 0.20 C ATOM 326 C TYR A 23 3.237 -2.066 -1.080 1.00 0.19 C ATOM 327 O TYR A 23 3.063 -1.259 -0.164 1.00 0.20 O ATOM 328 CB TYR A 23 4.587 -4.084 -0.488 1.00 0.22 C ATOM 329 CG TYR A 23 4.265 -3.937 0.984 1.00 0.21 C ATOM 330 CD1 TYR A 23 2.949 -3.856 1.421 1.00 0.22 C ATOM 331 CD2 TYR A 23 5.278 -3.872 1.936 1.00 0.22 C ATOM 332 CE1 TYR A 23 2.651 -3.715 2.763 1.00 0.23 C ATOM 333 CE2 TYR A 23 4.988 -3.734 3.278 1.00 0.23 C ATOM 334 CZ TYR A 23 3.671 -3.683 3.690 1.00 0.23 C ATOM 335 OH TYR A 23 3.381 -3.514 5.024 1.00 0.25 O ATOM 0 H TYR A 23 5.652 -1.573 0.064 1.00 0.21 H new ATOM 0 HA TYR A 23 4.692 -2.995 -2.336 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.870 -4.771 -0.937 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.572 -4.540 -0.588 1.00 0.22 H new ATOM 0 HD1 TYR A 23 2.146 -3.904 0.700 1.00 0.22 H new ATOM 0 HD2 TYR A 23 6.309 -3.931 1.619 1.00 0.22 H new ATOM 0 HE1 TYR A 23 1.623 -3.630 3.084 1.00 0.23 H new ATOM 0 HE2 TYR A 23 5.787 -3.666 4.002 1.00 0.23 H new ATOM 0 HH TYR A 23 4.213 -3.515 5.542 1.00 0.25 H new ATOM 345 N THR A 24 2.308 -2.388 -1.961 1.00 0.18 N ATOM 346 CA THR A 24 0.965 -1.828 -1.921 1.00 0.18 C ATOM 347 C THR A 24 -0.060 -2.948 -1.828 1.00 0.16 C ATOM 348 O THR A 24 -0.335 -3.632 -2.811 1.00 0.18 O ATOM 349 CB THR A 24 0.668 -0.968 -3.165 1.00 0.22 C ATOM 350 OG1 THR A 24 1.603 0.112 -3.249 1.00 0.26 O ATOM 351 CG2 THR A 24 -0.750 -0.416 -3.114 1.00 0.25 C ATOM 0 H THR A 24 2.461 -3.045 -2.726 1.00 0.18 H new ATOM 0 HA THR A 24 0.901 -1.188 -1.041 1.00 0.18 H new ATOM 0 HB THR A 24 0.764 -1.600 -4.048 1.00 0.22 H new ATOM 0 HG1 THR A 24 2.508 -0.225 -3.082 1.00 0.26 H new ATOM 0 HG21 THR A 24 -0.938 0.188 -4.002 1.00 0.25 H new ATOM 0 HG22 THR A 24 -1.461 -1.242 -3.080 1.00 0.25 H new ATOM 0 HG23 THR A 24 -0.868 0.202 -2.224 1.00 0.25 H new ATOM 359 N LYS A 25 -0.627 -3.122 -0.644 1.00 0.16 N ATOM 360 CA LYS A 25 -1.605 -4.175 -0.407 1.00 0.17 C ATOM 361 C LYS A 25 -3.028 -3.656 -0.571 1.00 0.16 C ATOM 362 O LYS A 25 -3.484 -2.831 0.210 1.00 0.19 O ATOM 363 CB LYS A 25 -1.428 -4.708 1.014 1.00 0.23 C ATOM 364 CG LYS A 25 -1.867 -6.148 1.204 1.00 0.35 C ATOM 365 CD LYS A 25 -0.686 -7.095 1.096 1.00 0.60 C ATOM 366 CE LYS A 25 -0.989 -8.442 1.733 1.00 0.69 C ATOM 367 NZ LYS A 25 0.189 -9.352 1.696 1.00 0.75 N ATOM 0 H LYS A 25 -0.426 -2.545 0.172 1.00 0.16 H new ATOM 0 HA LYS A 25 -1.442 -4.967 -1.138 1.00 0.17 H new ATOM 0 HB2 LYS A 25 -0.378 -4.622 1.293 1.00 0.23 H new ATOM 0 HB3 LYS A 25 -1.993 -4.076 1.699 1.00 0.23 H new ATOM 0 HG2 LYS A 25 -2.341 -6.262 2.179 1.00 0.35 H new ATOM 0 HG3 LYS A 25 -2.615 -6.406 0.454 1.00 0.35 H new ATOM 0 HD2 LYS A 25 -0.428 -7.238 0.047 1.00 0.60 H new ATOM 0 HD3 LYS A 25 0.183 -6.650 1.580 1.00 0.60 H new ATOM 0 HE2 LYS A 25 -1.300 -8.293 2.767 1.00 0.69 H new ATOM 0 HE3 LYS A 25 -1.825 -8.909 1.213 1.00 0.69 H new ATOM 0 HZ1 LYS A 25 -0.135 -10.340 1.713 1.00 0.75 H new ATOM 0 HZ2 LYS A 25 0.733 -9.181 0.826 1.00 0.75 H new ATOM 0 HZ3 LYS A 25 0.793 -9.172 2.523 1.00 0.75 H new ATOM 381 N THR A 26 -3.729 -4.146 -1.588 1.00 0.18 N ATOM 382 CA THR A 26 -5.107 -3.736 -1.823 1.00 0.21 C ATOM 383 C THR A 26 -6.046 -4.892 -1.517 1.00 0.24 C ATOM 384 O THR A 26 -5.878 -5.992 -2.042 1.00 0.28 O ATOM 385 CB THR A 26 -5.328 -3.252 -3.267 1.00 0.26 C ATOM 386 OG1 THR A 26 -5.044 -4.308 -4.189 1.00 0.35 O ATOM 387 CG2 THR A 26 -4.447 -2.052 -3.577 1.00 0.31 C ATOM 0 H THR A 26 -3.367 -4.824 -2.259 1.00 0.18 H new ATOM 0 HA THR A 26 -5.320 -2.898 -1.159 1.00 0.21 H new ATOM 0 HB THR A 26 -6.371 -2.954 -3.369 1.00 0.26 H new ATOM 0 HG1 THR A 26 -5.189 -3.991 -5.105 1.00 0.35 H new ATOM 0 HG21 THR A 26 -4.621 -1.728 -4.603 1.00 0.31 H new ATOM 0 HG22 THR A 26 -4.688 -1.238 -2.894 1.00 0.31 H new ATOM 0 HG23 THR A 26 -3.400 -2.329 -3.457 1.00 0.31 H new ATOM 395 N TRP A 27 -7.033 -4.640 -0.668 1.00 0.25 N ATOM 396 CA TRP A 27 -7.968 -5.685 -0.268 1.00 0.31 C ATOM 397 C TRP A 27 -9.278 -5.099 0.262 1.00 0.37 C ATOM 398 O TRP A 27 -9.403 -3.889 0.470 1.00 0.38 O ATOM 399 CB TRP A 27 -7.310 -6.558 0.817 1.00 0.32 C ATOM 400 CG TRP A 27 -6.676 -5.739 1.907 1.00 0.30 C ATOM 401 CD1 TRP A 27 -7.023 -4.473 2.259 1.00 0.31 C ATOM 402 CD2 TRP A 27 -5.597 -6.106 2.779 1.00 0.32 C ATOM 403 NE1 TRP A 27 -6.228 -4.021 3.269 1.00 0.32 N ATOM 404 CE2 TRP A 27 -5.350 -5.000 3.617 1.00 0.32 C ATOM 405 CE3 TRP A 27 -4.814 -7.249 2.939 1.00 0.35 C ATOM 406 CZ2 TRP A 27 -4.360 -5.003 4.592 1.00 0.36 C ATOM 407 CZ3 TRP A 27 -3.830 -7.247 3.912 1.00 0.39 C ATOM 408 CH2 TRP A 27 -3.612 -6.132 4.726 1.00 0.39 C ATOM 0 H TRP A 27 -7.207 -3.728 -0.245 1.00 0.25 H new ATOM 0 HA TRP A 27 -8.207 -6.287 -1.145 1.00 0.31 H new ATOM 0 HB2 TRP A 27 -8.060 -7.218 1.252 1.00 0.32 H new ATOM 0 HB3 TRP A 27 -6.553 -7.194 0.358 1.00 0.32 H new ATOM 0 HD1 TRP A 27 -7.819 -3.904 1.801 1.00 0.31 H new ATOM 0 HE1 TRP A 27 -6.282 -3.096 3.696 1.00 0.32 H new ATOM 0 HE3 TRP A 27 -4.972 -8.117 2.317 1.00 0.35 H new ATOM 0 HZ2 TRP A 27 -4.190 -4.141 5.220 1.00 0.36 H new ATOM 0 HZ3 TRP A 27 -3.217 -8.126 4.045 1.00 0.39 H new ATOM 0 HH2 TRP A 27 -2.835 -6.167 5.476 1.00 0.39 H new ATOM 419 N CYS A 28 -10.251 -5.976 0.461 1.00 0.45 N ATOM 420 CA CYS A 28 -11.556 -5.589 0.982 1.00 0.54 C ATOM 421 C CYS A 28 -12.308 -6.821 1.480 1.00 0.62 C ATOM 422 O CYS A 28 -12.669 -7.692 0.689 1.00 0.64 O ATOM 423 CB CYS A 28 -12.367 -4.886 -0.106 1.00 0.59 C ATOM 424 SG CYS A 28 -13.199 -3.357 0.438 1.00 1.31 S ATOM 0 H CYS A 28 -10.160 -6.973 0.267 1.00 0.45 H new ATOM 0 HA CYS A 28 -11.413 -4.902 1.816 1.00 0.54 H new ATOM 0 HB2 CYS A 28 -11.705 -4.648 -0.938 1.00 0.59 H new ATOM 0 HB3 CYS A 28 -13.119 -5.578 -0.485 1.00 0.59 H new ATOM 0 HG CYS A 28 -13.855 -2.841 -0.559 1.00 1.31 H new ATOM 534 N LYS A 37 -12.948 0.044 1.664 1.00 0.68 N ATOM 535 CA LYS A 37 -11.708 -0.314 0.997 1.00 0.57 C ATOM 536 C LYS A 37 -10.498 -0.042 1.883 1.00 0.52 C ATOM 537 O LYS A 37 -10.289 1.080 2.341 1.00 0.60 O ATOM 538 CB LYS A 37 -11.577 0.462 -0.313 1.00 0.62 C ATOM 539 CG LYS A 37 -12.678 0.159 -1.315 1.00 0.84 C ATOM 540 CD LYS A 37 -12.452 0.895 -2.626 1.00 1.27 C ATOM 541 CE LYS A 37 -13.559 0.604 -3.626 1.00 1.92 C ATOM 542 NZ LYS A 37 -14.888 1.057 -3.131 1.00 2.59 N ATOM 0 HA LYS A 37 -11.738 -1.383 0.787 1.00 0.57 H new ATOM 0 HB2 LYS A 37 -11.581 1.530 -0.094 1.00 0.62 H new ATOM 0 HB3 LYS A 37 -10.612 0.233 -0.766 1.00 0.62 H new ATOM 0 HG2 LYS A 37 -12.718 -0.914 -1.501 1.00 0.84 H new ATOM 0 HG3 LYS A 37 -13.642 0.446 -0.896 1.00 0.84 H new ATOM 0 HD2 LYS A 37 -12.402 1.968 -2.438 1.00 1.27 H new ATOM 0 HD3 LYS A 37 -11.492 0.601 -3.049 1.00 1.27 H new ATOM 0 HE2 LYS A 37 -13.335 1.100 -4.570 1.00 1.92 H new ATOM 0 HE3 LYS A 37 -13.593 -0.466 -3.829 1.00 1.92 H new ATOM 0 HZ1 LYS A 37 -15.568 1.062 -3.918 1.00 2.59 H new ATOM 0 HZ2 LYS A 37 -15.221 0.409 -2.389 1.00 2.59 H new ATOM 0 HZ3 LYS A 37 -14.804 2.017 -2.740 1.00 2.59 H new ATOM 556 N VAL A 38 -9.705 -1.082 2.118 1.00 0.44 N ATOM 557 CA VAL A 38 -8.505 -0.961 2.937 1.00 0.42 C ATOM 558 C VAL A 38 -7.273 -1.229 2.089 1.00 0.33 C ATOM 559 O VAL A 38 -7.344 -1.954 1.098 1.00 0.29 O ATOM 560 CB VAL A 38 -8.531 -1.940 4.130 1.00 0.50 C ATOM 561 CG1 VAL A 38 -7.336 -1.727 5.055 1.00 1.00 C ATOM 562 CG2 VAL A 38 -9.829 -1.787 4.897 1.00 1.21 C ATOM 0 H VAL A 38 -9.872 -2.019 1.752 1.00 0.44 H new ATOM 0 HA VAL A 38 -8.472 0.055 3.331 1.00 0.42 H new ATOM 0 HB VAL A 38 -8.465 -2.954 3.737 1.00 0.50 H new ATOM 0 HG11 VAL A 38 -7.387 -2.433 5.884 1.00 1.00 H new ATOM 0 HG12 VAL A 38 -6.412 -1.886 4.499 1.00 1.00 H new ATOM 0 HG13 VAL A 38 -7.354 -0.709 5.444 1.00 1.00 H new ATOM 0 HG21 VAL A 38 -9.839 -2.481 5.737 1.00 1.21 H new ATOM 0 HG22 VAL A 38 -9.914 -0.766 5.269 1.00 1.21 H new ATOM 0 HG23 VAL A 38 -10.669 -2.003 4.237 1.00 1.21 H new ATOM 572 N ILE A 39 -6.155 -0.626 2.462 1.00 0.33 N ATOM 573 CA ILE A 39 -4.911 -0.815 1.730 1.00 0.28 C ATOM 574 C ILE A 39 -3.705 -0.673 2.656 1.00 0.33 C ATOM 575 O ILE A 39 -3.549 0.341 3.336 1.00 0.55 O ATOM 576 CB ILE A 39 -4.793 0.174 0.546 1.00 0.32 C ATOM 577 CG1 ILE A 39 -5.779 -0.203 -0.563 1.00 0.31 C ATOM 578 CG2 ILE A 39 -3.372 0.203 0.008 1.00 0.36 C ATOM 579 CD1 ILE A 39 -5.849 0.806 -1.689 1.00 0.40 C ATOM 0 H ILE A 39 -6.083 -0.002 3.266 1.00 0.33 H new ATOM 0 HA ILE A 39 -4.924 -1.827 1.326 1.00 0.28 H new ATOM 0 HB ILE A 39 -5.041 1.172 0.907 1.00 0.32 H new ATOM 0 HG12 ILE A 39 -5.496 -1.172 -0.974 1.00 0.31 H new ATOM 0 HG13 ILE A 39 -6.772 -0.318 -0.129 1.00 0.31 H new ATOM 0 HG21 ILE A 39 -3.312 0.905 -0.824 1.00 0.36 H new ATOM 0 HG22 ILE A 39 -2.690 0.518 0.798 1.00 0.36 H new ATOM 0 HG23 ILE A 39 -3.093 -0.793 -0.337 1.00 0.36 H new ATOM 0 HD11 ILE A 39 -6.568 0.469 -2.435 1.00 0.40 H new ATOM 0 HD12 ILE A 39 -6.163 1.772 -1.293 1.00 0.40 H new ATOM 0 HD13 ILE A 39 -4.867 0.905 -2.151 1.00 0.40 H new ATOM 591 N GLU A 40 -2.852 -1.697 2.671 1.00 0.22 N ATOM 592 CA GLU A 40 -1.665 -1.693 3.521 1.00 0.24 C ATOM 593 C GLU A 40 -0.429 -1.245 2.744 1.00 0.26 C ATOM 594 O GLU A 40 0.046 -1.941 1.847 1.00 0.54 O ATOM 595 CB GLU A 40 -1.432 -3.079 4.129 1.00 0.28 C ATOM 596 CG GLU A 40 -0.204 -3.154 5.023 1.00 0.62 C ATOM 597 CD GLU A 40 -0.009 -4.528 5.632 1.00 1.31 C ATOM 598 OE1 GLU A 40 0.405 -5.450 4.899 1.00 2.21 O ATOM 599 OE2 GLU A 40 -0.272 -4.683 6.843 1.00 1.43 O ATOM 0 H GLU A 40 -2.962 -2.538 2.105 1.00 0.22 H new ATOM 0 HA GLU A 40 -1.837 -0.980 4.327 1.00 0.24 H new ATOM 0 HB2 GLU A 40 -2.310 -3.365 4.708 1.00 0.28 H new ATOM 0 HB3 GLU A 40 -1.330 -3.807 3.324 1.00 0.28 H new ATOM 0 HG2 GLU A 40 0.680 -2.889 4.443 1.00 0.62 H new ATOM 0 HG3 GLU A 40 -0.294 -2.417 5.821 1.00 0.62 H new ATOM 606 N LEU A 41 0.084 -0.081 3.113 1.00 0.19 N ATOM 607 CA LEU A 41 1.265 0.495 2.478 1.00 0.22 C ATOM 608 C LEU A 41 2.476 0.333 3.389 1.00 0.21 C ATOM 609 O LEU A 41 2.376 0.544 4.599 1.00 0.29 O ATOM 610 CB LEU A 41 1.026 1.982 2.185 1.00 0.34 C ATOM 611 CG LEU A 41 0.705 2.350 0.732 1.00 0.36 C ATOM 612 CD1 LEU A 41 -0.113 1.263 0.049 1.00 1.06 C ATOM 613 CD2 LEU A 41 -0.034 3.675 0.675 1.00 1.30 C ATOM 0 H LEU A 41 -0.305 0.493 3.861 1.00 0.19 H new ATOM 0 HA LEU A 41 1.455 -0.027 1.540 1.00 0.22 H new ATOM 0 HB2 LEU A 41 0.204 2.326 2.813 1.00 0.34 H new ATOM 0 HB3 LEU A 41 1.914 2.537 2.489 1.00 0.34 H new ATOM 0 HG LEU A 41 1.650 2.444 0.197 1.00 0.36 H new ATOM 0 HD11 LEU A 41 -0.322 1.557 -0.979 1.00 1.06 H new ATOM 0 HD12 LEU A 41 0.449 0.329 0.052 1.00 1.06 H new ATOM 0 HD13 LEU A 41 -1.052 1.123 0.585 1.00 1.06 H new ATOM 0 HD21 LEU A 41 -0.255 3.924 -0.363 1.00 1.30 H new ATOM 0 HD22 LEU A 41 -0.965 3.597 1.236 1.00 1.30 H new ATOM 0 HD23 LEU A 41 0.587 4.457 1.111 1.00 1.30 H new ATOM 625 N GLY A 42 3.617 -0.038 2.818 1.00 0.21 N ATOM 626 CA GLY A 42 4.807 -0.218 3.633 1.00 0.22 C ATOM 627 C GLY A 42 6.046 -0.551 2.829 1.00 0.20 C ATOM 628 O GLY A 42 6.165 -0.171 1.664 1.00 0.24 O ATOM 0 H GLY A 42 3.740 -0.215 1.821 1.00 0.21 H new ATOM 0 HA2 GLY A 42 4.988 0.693 4.204 1.00 0.22 H new ATOM 0 HA3 GLY A 42 4.627 -1.015 4.354 1.00 0.22 H new ATOM 632 N CYS A 43 6.972 -1.266 3.464 1.00 0.21 N ATOM 633 CA CYS A 43 8.223 -1.651 2.823 1.00 0.21 C ATOM 634 C CYS A 43 8.614 -3.078 3.209 1.00 0.17 C ATOM 635 O CYS A 43 8.135 -3.612 4.211 1.00 0.22 O ATOM 636 CB CYS A 43 9.330 -0.677 3.230 1.00 0.26 C ATOM 637 SG CYS A 43 10.685 -0.526 2.024 1.00 1.25 S ATOM 0 H CYS A 43 6.877 -1.591 4.426 1.00 0.21 H new ATOM 0 HA CYS A 43 8.086 -1.615 1.742 1.00 0.21 H new ATOM 0 HB2 CYS A 43 8.890 0.308 3.388 1.00 0.26 H new ATOM 0 HB3 CYS A 43 9.745 -0.998 4.185 1.00 0.26 H new ATOM 642 N ALA A 44 9.483 -3.692 2.409 1.00 0.19 N ATOM 643 CA ALA A 44 9.940 -5.048 2.665 1.00 0.19 C ATOM 644 C ALA A 44 11.216 -5.335 1.890 1.00 0.18 C ATOM 645 O ALA A 44 11.448 -4.760 0.827 1.00 0.20 O ATOM 646 CB ALA A 44 8.853 -6.042 2.297 1.00 0.23 C ATOM 0 H ALA A 44 9.884 -3.265 1.574 1.00 0.19 H new ATOM 0 HA ALA A 44 10.159 -5.150 3.728 1.00 0.19 H new ATOM 0 HB1 ALA A 44 9.205 -7.055 2.492 1.00 0.23 H new ATOM 0 HB2 ALA A 44 7.963 -5.846 2.895 1.00 0.23 H new ATOM 0 HB3 ALA A 44 8.610 -5.940 1.239 1.00 0.23 H new ATOM 652 N ALA A 45 12.048 -6.213 2.437 1.00 0.19 N ATOM 653 CA ALA A 45 13.300 -6.579 1.792 1.00 0.21 C ATOM 654 C ALA A 45 13.048 -7.062 0.371 1.00 0.20 C ATOM 655 O ALA A 45 13.918 -6.964 -0.495 1.00 0.22 O ATOM 656 CB ALA A 45 14.013 -7.653 2.598 1.00 0.24 C ATOM 0 H ALA A 45 11.877 -6.684 3.326 1.00 0.19 H new ATOM 0 HA ALA A 45 13.937 -5.696 1.747 1.00 0.21 H new ATOM 0 HB1 ALA A 45 14.948 -7.918 2.104 1.00 0.24 H new ATOM 0 HB2 ALA A 45 14.225 -7.276 3.599 1.00 0.24 H new ATOM 0 HB3 ALA A 45 13.378 -8.536 2.670 1.00 0.24 H new ATOM 662 N THR A 46 11.842 -7.575 0.143 1.00 0.19 N ATOM 663 CA THR A 46 11.456 -8.083 -1.167 1.00 0.21 C ATOM 664 C THR A 46 9.943 -8.046 -1.352 1.00 0.20 C ATOM 665 O THR A 46 9.186 -8.141 -0.384 1.00 0.22 O ATOM 666 CB THR A 46 11.943 -9.529 -1.373 1.00 0.24 C ATOM 667 OG1 THR A 46 11.766 -10.281 -0.167 1.00 0.25 O ATOM 668 CG2 THR A 46 13.405 -9.565 -1.791 1.00 0.31 C ATOM 0 H THR A 46 11.113 -7.649 0.853 1.00 0.19 H new ATOM 0 HA THR A 46 11.927 -7.434 -1.905 1.00 0.21 H new ATOM 0 HB THR A 46 11.349 -9.974 -2.172 1.00 0.24 H new ATOM 0 HG1 THR A 46 12.076 -11.200 -0.306 1.00 0.25 H new ATOM 0 HG21 THR A 46 13.719 -10.600 -1.928 1.00 0.31 H new ATOM 0 HG22 THR A 46 13.529 -9.021 -2.727 1.00 0.31 H new ATOM 0 HG23 THR A 46 14.016 -9.100 -1.017 1.00 0.31 H new ATOM 676 N CYS A 47 9.510 -7.899 -2.603 1.00 0.21 N ATOM 677 CA CYS A 47 8.090 -7.863 -2.936 1.00 0.24 C ATOM 678 C CYS A 47 7.333 -9.009 -2.262 1.00 0.25 C ATOM 679 O CYS A 47 7.660 -10.178 -2.471 1.00 0.32 O ATOM 680 CB CYS A 47 7.917 -7.954 -4.452 1.00 0.29 C ATOM 681 SG CYS A 47 6.189 -8.135 -4.996 1.00 0.32 S ATOM 0 H CYS A 47 10.129 -7.802 -3.408 1.00 0.21 H new ATOM 0 HA CYS A 47 7.678 -6.922 -2.571 1.00 0.24 H new ATOM 0 HB2 CYS A 47 8.338 -7.058 -4.909 1.00 0.29 H new ATOM 0 HB3 CYS A 47 8.493 -8.802 -4.822 1.00 0.29 H new ATOM 686 N PRO A 48 6.309 -8.695 -1.440 1.00 0.27 N ATOM 687 CA PRO A 48 5.513 -9.712 -0.748 1.00 0.33 C ATOM 688 C PRO A 48 4.455 -10.334 -1.659 1.00 0.36 C ATOM 689 O PRO A 48 4.147 -9.797 -2.723 1.00 0.36 O ATOM 690 CB PRO A 48 4.862 -8.912 0.376 1.00 0.38 C ATOM 691 CG PRO A 48 4.655 -7.569 -0.218 1.00 0.49 C ATOM 692 CD PRO A 48 5.843 -7.330 -1.111 1.00 0.35 C ATOM 0 HA PRO A 48 6.111 -10.555 -0.403 1.00 0.33 H new ATOM 0 HB2 PRO A 48 3.919 -9.359 0.691 1.00 0.38 H new ATOM 0 HB3 PRO A 48 5.503 -8.865 1.257 1.00 0.38 H new ATOM 0 HG2 PRO A 48 3.725 -7.531 -0.785 1.00 0.49 H new ATOM 0 HG3 PRO A 48 4.587 -6.805 0.556 1.00 0.49 H new ATOM 0 HD2 PRO A 48 5.566 -6.774 -2.007 1.00 0.35 H new ATOM 0 HD3 PRO A 48 6.617 -6.753 -0.604 1.00 0.35 H new ATOM 700 N THR A 49 3.904 -11.470 -1.235 1.00 0.42 N ATOM 701 CA THR A 49 2.885 -12.168 -2.019 1.00 0.49 C ATOM 702 C THR A 49 1.516 -12.098 -1.355 1.00 0.50 C ATOM 703 O THR A 49 1.401 -11.827 -0.160 1.00 0.54 O ATOM 704 CB THR A 49 3.258 -13.646 -2.238 1.00 0.63 C ATOM 705 OG1 THR A 49 3.757 -14.215 -1.022 1.00 0.69 O ATOM 706 CG2 THR A 49 4.299 -13.780 -3.337 1.00 0.68 C ATOM 0 H THR A 49 4.145 -11.926 -0.355 1.00 0.42 H new ATOM 0 HA THR A 49 2.839 -11.661 -2.983 1.00 0.49 H new ATOM 0 HB THR A 49 2.360 -14.184 -2.542 1.00 0.63 H new ATOM 0 HG1 THR A 49 3.989 -15.155 -1.172 1.00 0.69 H new ATOM 0 HG21 THR A 49 4.548 -14.832 -3.476 1.00 0.68 H new ATOM 0 HG22 THR A 49 3.900 -13.376 -4.267 1.00 0.68 H new ATOM 0 HG23 THR A 49 5.196 -13.228 -3.057 1.00 0.68 H new ATOM 714 N VAL A 50 0.477 -12.346 -2.149 1.00 0.54 N ATOM 715 CA VAL A 50 -0.896 -12.314 -1.653 1.00 0.58 C ATOM 716 C VAL A 50 -1.704 -13.504 -2.166 1.00 0.75 C ATOM 717 O VAL A 50 -1.168 -14.390 -2.830 1.00 0.84 O ATOM 718 CB VAL A 50 -1.607 -11.009 -2.054 1.00 0.50 C ATOM 719 CG1 VAL A 50 -0.886 -9.807 -1.470 1.00 0.42 C ATOM 720 CG2 VAL A 50 -1.716 -10.890 -3.566 1.00 0.57 C ATOM 0 H VAL A 50 0.560 -12.572 -3.140 1.00 0.54 H new ATOM 0 HA VAL A 50 -0.837 -12.368 -0.566 1.00 0.58 H new ATOM 0 HB VAL A 50 -2.617 -11.035 -1.646 1.00 0.50 H new ATOM 0 HG11 VAL A 50 -1.403 -8.894 -1.764 1.00 0.42 H new ATOM 0 HG12 VAL A 50 -0.874 -9.883 -0.383 1.00 0.42 H new ATOM 0 HG13 VAL A 50 0.138 -9.780 -1.843 1.00 0.42 H new ATOM 0 HG21 VAL A 50 -2.222 -9.959 -3.822 1.00 0.57 H new ATOM 0 HG22 VAL A 50 -0.718 -10.893 -4.004 1.00 0.57 H new ATOM 0 HG23 VAL A 50 -2.286 -11.733 -3.957 1.00 0.57 H new ATOM 730 N GLU A 51 -2.998 -13.517 -1.849 1.00 0.81 N ATOM 731 CA GLU A 51 -3.878 -14.605 -2.269 1.00 0.98 C ATOM 732 C GLU A 51 -4.870 -14.152 -3.346 1.00 0.93 C ATOM 733 O GLU A 51 -4.539 -13.326 -4.197 1.00 0.92 O ATOM 734 CB GLU A 51 -4.618 -15.176 -1.057 1.00 1.09 C ATOM 735 CG GLU A 51 -5.392 -14.139 -0.263 1.00 0.99 C ATOM 736 CD GLU A 51 -5.977 -14.709 1.013 1.00 1.22 C ATOM 737 OE1 GLU A 51 -6.851 -15.595 0.922 1.00 1.39 O ATOM 738 OE2 GLU A 51 -5.560 -14.266 2.105 1.00 1.31 O ATOM 0 H GLU A 51 -3.459 -12.788 -1.304 1.00 0.81 H new ATOM 0 HA GLU A 51 -3.259 -15.386 -2.710 1.00 0.98 H new ATOM 0 HB2 GLU A 51 -5.308 -15.949 -1.396 1.00 1.09 H new ATOM 0 HB3 GLU A 51 -3.897 -15.659 -0.398 1.00 1.09 H new ATOM 0 HG2 GLU A 51 -4.733 -13.307 -0.017 1.00 0.99 H new ATOM 0 HG3 GLU A 51 -6.195 -13.738 -0.881 1.00 0.99 H new ATOM 745 N SER A 52 -6.088 -14.698 -3.303 1.00 0.98 N ATOM 746 CA SER A 52 -7.114 -14.378 -4.294 1.00 0.97 C ATOM 747 C SER A 52 -7.715 -12.986 -4.096 1.00 0.78 C ATOM 748 O SER A 52 -7.389 -12.054 -4.831 1.00 0.75 O ATOM 749 CB SER A 52 -8.227 -15.430 -4.254 1.00 1.11 C ATOM 750 OG SER A 52 -9.223 -15.157 -5.224 1.00 1.15 O ATOM 0 H SER A 52 -6.386 -15.364 -2.591 1.00 0.98 H new ATOM 0 HA SER A 52 -6.626 -14.384 -5.268 1.00 0.97 H new ATOM 0 HB2 SER A 52 -7.804 -16.419 -4.432 1.00 1.11 H new ATOM 0 HB3 SER A 52 -8.677 -15.450 -3.262 1.00 1.11 H new ATOM 0 HG SER A 52 -9.921 -15.844 -5.179 1.00 1.15 H new ATOM 756 N TYR A 53 -8.591 -12.845 -3.100 1.00 0.73 N ATOM 757 CA TYR A 53 -9.243 -11.563 -2.830 1.00 0.62 C ATOM 758 C TYR A 53 -8.220 -10.484 -2.497 1.00 0.57 C ATOM 759 O TYR A 53 -8.549 -9.299 -2.434 1.00 0.72 O ATOM 760 CB TYR A 53 -10.253 -11.697 -1.685 1.00 0.64 C ATOM 761 CG TYR A 53 -9.625 -11.952 -0.330 1.00 0.69 C ATOM 762 CD1 TYR A 53 -9.153 -10.901 0.451 1.00 0.66 C ATOM 763 CD2 TYR A 53 -9.512 -13.242 0.171 1.00 0.93 C ATOM 764 CE1 TYR A 53 -8.584 -11.133 1.690 1.00 0.77 C ATOM 765 CE2 TYR A 53 -8.944 -13.480 1.408 1.00 1.05 C ATOM 766 CZ TYR A 53 -8.483 -12.423 2.163 1.00 0.94 C ATOM 767 OH TYR A 53 -7.919 -12.655 3.396 1.00 1.10 O ATOM 0 H TYR A 53 -8.864 -13.599 -2.470 1.00 0.73 H new ATOM 0 HA TYR A 53 -9.774 -11.267 -3.735 1.00 0.62 H new ATOM 0 HB2 TYR A 53 -10.848 -10.785 -1.632 1.00 0.64 H new ATOM 0 HB3 TYR A 53 -10.939 -12.512 -1.914 1.00 0.64 H new ATOM 0 HD1 TYR A 53 -9.232 -9.888 0.084 1.00 0.66 H new ATOM 0 HD2 TYR A 53 -9.874 -14.073 -0.416 1.00 0.93 H new ATOM 0 HE1 TYR A 53 -8.221 -10.307 2.284 1.00 0.77 H new ATOM 0 HE2 TYR A 53 -8.862 -14.490 1.782 1.00 1.05 H new ATOM 0 HH TYR A 53 -7.108 -13.195 3.289 1.00 1.10 H new ATOM 777 N GLN A 54 -6.983 -10.905 -2.283 1.00 0.61 N ATOM 778 CA GLN A 54 -5.909 -9.988 -1.950 1.00 0.70 C ATOM 779 C GLN A 54 -5.063 -9.659 -3.176 1.00 0.66 C ATOM 780 O GLN A 54 -4.786 -10.524 -4.006 1.00 0.81 O ATOM 781 CB GLN A 54 -5.036 -10.631 -0.883 1.00 0.85 C ATOM 782 CG GLN A 54 -4.613 -9.692 0.228 1.00 0.89 C ATOM 783 CD GLN A 54 -4.515 -10.405 1.561 1.00 1.62 C ATOM 784 OE1 GLN A 54 -3.716 -10.038 2.421 1.00 2.37 O ATOM 785 NE2 GLN A 54 -5.332 -11.441 1.733 1.00 1.90 N ATOM 0 H GLN A 54 -6.699 -11.883 -2.335 1.00 0.61 H new ATOM 0 HA GLN A 54 -6.340 -9.057 -1.582 1.00 0.70 H new ATOM 0 HB2 GLN A 54 -5.576 -11.471 -0.446 1.00 0.85 H new ATOM 0 HB3 GLN A 54 -4.143 -11.038 -1.358 1.00 0.85 H new ATOM 0 HG2 GLN A 54 -3.648 -9.248 -0.019 1.00 0.89 H new ATOM 0 HG3 GLN A 54 -5.329 -8.874 0.305 1.00 0.89 H new ATOM 0 HE21 GLN A 54 -5.979 -11.709 0.991 1.00 1.90 H new ATOM 0 HE22 GLN A 54 -5.312 -11.967 2.607 1.00 1.90 H new ATOM 794 N ASP A 55 -4.658 -8.396 -3.280 1.00 0.50 N ATOM 795 CA ASP A 55 -3.836 -7.941 -4.395 1.00 0.46 C ATOM 796 C ASP A 55 -2.667 -7.118 -3.875 1.00 0.40 C ATOM 797 O ASP A 55 -2.754 -6.517 -2.804 1.00 0.38 O ATOM 798 CB ASP A 55 -4.663 -7.108 -5.373 1.00 0.49 C ATOM 799 CG ASP A 55 -4.138 -7.196 -6.794 1.00 0.70 C ATOM 800 OD1 ASP A 55 -3.164 -6.483 -7.111 1.00 0.84 O ATOM 801 OD2 ASP A 55 -4.702 -7.977 -7.588 1.00 0.90 O ATOM 0 H ASP A 55 -4.887 -7.668 -2.603 1.00 0.50 H new ATOM 0 HA ASP A 55 -3.456 -8.816 -4.922 1.00 0.46 H new ATOM 0 HB2 ASP A 55 -5.699 -7.447 -5.349 1.00 0.49 H new ATOM 0 HB3 ASP A 55 -4.661 -6.067 -5.051 1.00 0.49 H new ATOM 806 N ILE A 56 -1.571 -7.098 -4.622 1.00 0.38 N ATOM 807 CA ILE A 56 -0.398 -6.346 -4.204 1.00 0.34 C ATOM 808 C ILE A 56 0.441 -5.865 -5.385 1.00 0.33 C ATOM 809 O ILE A 56 0.493 -6.506 -6.436 1.00 0.36 O ATOM 810 CB ILE A 56 0.491 -7.180 -3.260 1.00 0.37 C ATOM 811 CG1 ILE A 56 1.622 -6.320 -2.693 1.00 0.62 C ATOM 812 CG2 ILE A 56 1.054 -8.392 -3.987 1.00 0.49 C ATOM 813 CD1 ILE A 56 1.660 -6.298 -1.182 1.00 0.55 C ATOM 0 H ILE A 56 -1.471 -7.588 -5.511 1.00 0.38 H new ATOM 0 HA ILE A 56 -0.775 -5.471 -3.675 1.00 0.34 H new ATOM 0 HB ILE A 56 -0.123 -7.533 -2.431 1.00 0.37 H new ATOM 0 HG12 ILE A 56 2.575 -6.693 -3.068 1.00 0.62 H new ATOM 0 HG13 ILE A 56 1.512 -5.300 -3.061 1.00 0.62 H new ATOM 0 HG21 ILE A 56 1.679 -8.968 -3.304 1.00 0.49 H new ATOM 0 HG22 ILE A 56 0.234 -9.016 -4.343 1.00 0.49 H new ATOM 0 HG23 ILE A 56 1.653 -8.061 -4.836 1.00 0.49 H new ATOM 0 HD11 ILE A 56 2.486 -5.670 -0.848 1.00 0.55 H new ATOM 0 HD12 ILE A 56 0.721 -5.897 -0.800 1.00 0.55 H new ATOM 0 HD13 ILE A 56 1.800 -7.312 -0.807 1.00 0.55 H new ATOM 825 N LYS A 57 1.093 -4.724 -5.192 1.00 0.34 N ATOM 826 CA LYS A 57 1.966 -4.138 -6.200 1.00 0.36 C ATOM 827 C LYS A 57 3.267 -3.700 -5.540 1.00 0.33 C ATOM 828 O LYS A 57 3.251 -2.950 -4.564 1.00 0.53 O ATOM 829 CB LYS A 57 1.295 -2.946 -6.879 1.00 0.40 C ATOM 830 CG LYS A 57 -0.040 -3.283 -7.521 1.00 1.32 C ATOM 831 CD LYS A 57 -0.661 -2.064 -8.183 1.00 1.62 C ATOM 832 CE LYS A 57 -1.924 -2.426 -8.948 1.00 2.06 C ATOM 833 NZ LYS A 57 -1.650 -3.392 -10.047 1.00 2.48 N ATOM 0 H LYS A 57 1.031 -4.180 -4.332 1.00 0.34 H new ATOM 0 HA LYS A 57 2.173 -4.886 -6.965 1.00 0.36 H new ATOM 0 HB2 LYS A 57 1.145 -2.156 -6.143 1.00 0.40 H new ATOM 0 HB3 LYS A 57 1.965 -2.548 -7.641 1.00 0.40 H new ATOM 0 HG2 LYS A 57 0.099 -4.070 -8.262 1.00 1.32 H new ATOM 0 HG3 LYS A 57 -0.721 -3.674 -6.765 1.00 1.32 H new ATOM 0 HD2 LYS A 57 -0.896 -1.317 -7.425 1.00 1.62 H new ATOM 0 HD3 LYS A 57 0.060 -1.612 -8.863 1.00 1.62 H new ATOM 0 HE2 LYS A 57 -2.654 -2.855 -8.261 1.00 2.06 H new ATOM 0 HE3 LYS A 57 -2.369 -1.521 -9.362 1.00 2.06 H new ATOM 0 HZ1 LYS A 57 -2.448 -3.395 -10.714 1.00 2.48 H new ATOM 0 HZ2 LYS A 57 -0.782 -3.112 -10.547 1.00 2.48 H new ATOM 0 HZ3 LYS A 57 -1.528 -4.345 -9.649 1.00 2.48 H new ATOM 847 N CYS A 58 4.389 -4.164 -6.071 1.00 0.23 N ATOM 848 CA CYS A 58 5.688 -3.835 -5.494 1.00 0.21 C ATOM 849 C CYS A 58 6.539 -2.996 -6.439 1.00 0.17 C ATOM 850 O CYS A 58 6.564 -3.220 -7.649 1.00 0.29 O ATOM 851 CB CYS A 58 6.424 -5.118 -5.107 1.00 0.31 C ATOM 852 SG CYS A 58 5.329 -6.398 -4.414 1.00 1.04 S ATOM 0 H CYS A 58 4.429 -4.765 -6.894 1.00 0.23 H new ATOM 0 HA CYS A 58 5.513 -3.234 -4.602 1.00 0.21 H new ATOM 0 HB2 CYS A 58 6.928 -5.519 -5.987 1.00 0.31 H new ATOM 0 HB3 CYS A 58 7.198 -4.878 -4.378 1.00 0.31 H new ATOM 857 N CYS A 59 7.236 -2.026 -5.857 1.00 0.20 N ATOM 858 CA CYS A 59 8.107 -1.127 -6.603 1.00 0.22 C ATOM 859 C CYS A 59 9.249 -0.685 -5.703 1.00 0.18 C ATOM 860 O CYS A 59 9.198 -0.890 -4.497 1.00 0.30 O ATOM 861 CB CYS A 59 7.340 0.105 -7.086 1.00 0.38 C ATOM 862 SG CYS A 59 5.707 -0.246 -7.812 1.00 0.68 S ATOM 0 H CYS A 59 7.212 -1.841 -4.854 1.00 0.20 H new ATOM 0 HA CYS A 59 8.491 -1.657 -7.474 1.00 0.22 H new ATOM 0 HB2 CYS A 59 7.209 0.786 -6.245 1.00 0.38 H new ATOM 0 HB3 CYS A 59 7.947 0.626 -7.827 1.00 0.38 H new ATOM 867 N SER A 60 10.272 -0.073 -6.280 1.00 0.20 N ATOM 868 CA SER A 60 11.410 0.384 -5.493 1.00 0.21 C ATOM 869 C SER A 60 11.402 1.905 -5.342 1.00 0.16 C ATOM 870 O SER A 60 12.446 2.521 -5.122 1.00 0.22 O ATOM 871 CB SER A 60 12.716 -0.095 -6.131 1.00 0.31 C ATOM 872 OG SER A 60 13.844 0.458 -5.475 1.00 1.22 O ATOM 0 H SER A 60 10.339 0.118 -7.280 1.00 0.20 H new ATOM 0 HA SER A 60 11.332 -0.045 -4.494 1.00 0.21 H new ATOM 0 HB2 SER A 60 12.766 -1.183 -6.089 1.00 0.31 H new ATOM 0 HB3 SER A 60 12.732 0.185 -7.184 1.00 0.31 H new ATOM 0 HG SER A 60 13.788 1.436 -5.497 1.00 1.22 H new ATOM 878 N THR A 61 10.215 2.504 -5.448 1.00 0.17 N ATOM 879 CA THR A 61 10.067 3.955 -5.314 1.00 0.18 C ATOM 880 C THR A 61 8.659 4.326 -4.847 1.00 0.15 C ATOM 881 O THR A 61 7.675 3.725 -5.280 1.00 0.15 O ATOM 882 CB THR A 61 10.340 4.686 -6.646 1.00 0.24 C ATOM 883 OG1 THR A 61 9.478 4.178 -7.671 1.00 1.25 O ATOM 884 CG2 THR A 61 11.791 4.534 -7.082 1.00 1.07 C ATOM 0 H THR A 61 9.342 2.007 -5.626 1.00 0.17 H new ATOM 0 HA THR A 61 10.802 4.269 -4.572 1.00 0.18 H new ATOM 0 HB THR A 61 10.141 5.746 -6.487 1.00 0.24 H new ATOM 0 HG1 THR A 61 9.657 4.649 -8.512 1.00 1.25 H new ATOM 0 HG21 THR A 61 11.945 5.062 -8.023 1.00 1.07 H new ATOM 0 HG22 THR A 61 12.446 4.954 -6.319 1.00 1.07 H new ATOM 0 HG23 THR A 61 12.022 3.477 -7.216 1.00 1.07 H new ATOM 892 N ASP A 62 8.570 5.310 -3.952 1.00 0.17 N ATOM 893 CA ASP A 62 7.286 5.777 -3.443 1.00 0.18 C ATOM 894 C ASP A 62 6.366 6.206 -4.581 1.00 0.17 C ATOM 895 O ASP A 62 5.151 6.034 -4.506 1.00 0.18 O ATOM 896 CB ASP A 62 7.489 6.951 -2.485 1.00 0.23 C ATOM 897 CG ASP A 62 8.200 8.116 -3.146 1.00 0.25 C ATOM 898 OD1 ASP A 62 7.512 8.979 -3.729 1.00 0.28 O ATOM 899 OD2 ASP A 62 9.446 8.166 -3.082 1.00 0.29 O ATOM 0 H ASP A 62 9.377 5.799 -3.565 1.00 0.17 H new ATOM 0 HA ASP A 62 6.820 4.948 -2.910 1.00 0.18 H new ATOM 0 HB2 ASP A 62 6.521 7.284 -2.111 1.00 0.23 H new ATOM 0 HB3 ASP A 62 8.066 6.618 -1.623 1.00 0.23 H new ATOM 904 N ASP A 63 6.954 6.771 -5.633 1.00 0.22 N ATOM 905 CA ASP A 63 6.191 7.227 -6.783 1.00 0.27 C ATOM 906 C ASP A 63 5.394 6.082 -7.398 1.00 0.25 C ATOM 907 O ASP A 63 4.435 6.305 -8.139 1.00 0.32 O ATOM 908 CB ASP A 63 7.135 7.832 -7.818 1.00 0.36 C ATOM 909 CG ASP A 63 7.232 9.340 -7.703 1.00 1.08 C ATOM 910 OD1 ASP A 63 8.052 9.822 -6.893 1.00 1.39 O ATOM 911 OD2 ASP A 63 6.489 10.040 -8.424 1.00 1.76 O ATOM 0 H ASP A 63 7.960 6.923 -5.709 1.00 0.22 H new ATOM 0 HA ASP A 63 5.484 7.988 -6.452 1.00 0.27 H new ATOM 0 HB2 ASP A 63 8.127 7.397 -7.698 1.00 0.36 H new ATOM 0 HB3 ASP A 63 6.790 7.568 -8.818 1.00 0.36 H new ATOM 916 N CYS A 64 5.800 4.858 -7.084 1.00 0.25 N ATOM 917 CA CYS A 64 5.128 3.670 -7.594 1.00 0.28 C ATOM 918 C CYS A 64 4.415 2.931 -6.465 1.00 0.25 C ATOM 919 O CYS A 64 3.771 1.907 -6.690 1.00 0.31 O ATOM 920 CB CYS A 64 6.139 2.746 -8.278 1.00 0.32 C ATOM 921 SG CYS A 64 5.400 1.297 -9.105 1.00 0.41 S ATOM 0 H CYS A 64 6.595 4.662 -6.476 1.00 0.25 H new ATOM 0 HA CYS A 64 4.383 3.980 -8.326 1.00 0.28 H new ATOM 0 HB2 CYS A 64 6.699 3.322 -9.014 1.00 0.32 H new ATOM 0 HB3 CYS A 64 6.855 2.398 -7.534 1.00 0.32 H new ATOM 926 N ASN A 65 4.531 3.463 -5.248 1.00 0.24 N ATOM 927 CA ASN A 65 3.887 2.857 -4.086 1.00 0.24 C ATOM 928 C ASN A 65 3.062 3.881 -3.302 1.00 0.25 C ATOM 929 O ASN A 65 3.342 4.142 -2.125 1.00 0.35 O ATOM 930 CB ASN A 65 4.926 2.225 -3.163 1.00 0.25 C ATOM 931 CG ASN A 65 4.321 1.175 -2.251 1.00 0.67 C ATOM 932 OD1 ASN A 65 4.267 -0.001 -2.604 1.00 1.59 O ATOM 933 ND2 ASN A 65 3.858 1.591 -1.073 1.00 0.46 N ATOM 0 H ASN A 65 5.063 4.309 -5.043 1.00 0.24 H new ATOM 0 HA ASN A 65 3.214 2.084 -4.456 1.00 0.24 H new ATOM 0 HB2 ASN A 65 5.714 1.771 -3.764 1.00 0.25 H new ATOM 0 HB3 ASN A 65 5.393 3.003 -2.559 1.00 0.25 H new ATOM 0 HD21 ASN A 65 3.439 0.924 -0.425 1.00 0.46 H new ATOM 0 HD22 ASN A 65 3.922 2.577 -0.819 1.00 0.46 H new ATOM 940 N PRO A 66 2.056 4.500 -3.955 1.00 0.25 N ATOM 941 CA PRO A 66 1.172 5.470 -3.327 1.00 0.29 C ATOM 942 C PRO A 66 -0.149 4.838 -2.900 1.00 0.31 C ATOM 943 O PRO A 66 -0.258 3.616 -2.796 1.00 0.64 O ATOM 944 CB PRO A 66 0.942 6.438 -4.477 1.00 0.34 C ATOM 945 CG PRO A 66 0.829 5.545 -5.666 1.00 0.46 C ATOM 946 CD PRO A 66 1.722 4.354 -5.387 1.00 0.30 C ATOM 0 HA PRO A 66 1.581 5.914 -2.420 1.00 0.29 H new ATOM 0 HB2 PRO A 66 0.037 7.028 -4.330 1.00 0.34 H new ATOM 0 HB3 PRO A 66 1.768 7.142 -4.581 1.00 0.34 H new ATOM 0 HG2 PRO A 66 -0.203 5.230 -5.819 1.00 0.46 H new ATOM 0 HG3 PRO A 66 1.142 6.063 -6.573 1.00 0.46 H new ATOM 0 HD2 PRO A 66 1.209 3.413 -5.585 1.00 0.30 H new ATOM 0 HD3 PRO A 66 2.616 4.368 -6.011 1.00 0.30 H new ATOM 954 N HIS A 67 -1.151 5.677 -2.653 1.00 0.26 N ATOM 955 CA HIS A 67 -2.467 5.198 -2.264 1.00 0.30 C ATOM 956 C HIS A 67 -3.437 5.286 -3.444 1.00 0.39 C ATOM 957 O HIS A 67 -3.753 6.382 -3.907 1.00 0.56 O ATOM 958 CB HIS A 67 -3.005 6.018 -1.094 1.00 0.39 C ATOM 959 CG HIS A 67 -3.904 5.240 -0.189 1.00 0.44 C ATOM 960 ND1 HIS A 67 -5.279 5.357 -0.204 1.00 0.59 N ATOM 961 CD2 HIS A 67 -3.614 4.325 0.763 1.00 0.46 C ATOM 962 CE1 HIS A 67 -5.795 4.547 0.703 1.00 0.64 C ATOM 963 NE2 HIS A 67 -4.807 3.910 1.303 1.00 0.56 N ATOM 0 H HIS A 67 -1.073 6.692 -2.716 1.00 0.26 H new ATOM 0 HA HIS A 67 -2.376 4.156 -1.957 1.00 0.30 H new ATOM 0 HB2 HIS A 67 -2.166 6.406 -0.516 1.00 0.39 H new ATOM 0 HB3 HIS A 67 -3.549 6.879 -1.483 1.00 0.39 H new ATOM 0 HD2 HIS A 67 -2.629 3.984 1.046 1.00 0.46 H new ATOM 0 HE1 HIS A 67 -6.847 4.426 0.917 1.00 0.64 H new ATOM 0 HE2 HIS A 67 -4.912 3.221 2.048 1.00 0.56 H new ATOM 972 N PRO A 68 -3.921 4.134 -3.952 1.00 0.43 N ATOM 973 CA PRO A 68 -4.857 4.100 -5.084 1.00 0.57 C ATOM 974 C PRO A 68 -6.056 5.022 -4.881 1.00 0.75 C ATOM 975 O PRO A 68 -6.653 5.500 -5.846 1.00 0.94 O ATOM 976 CB PRO A 68 -5.298 2.636 -5.112 1.00 0.71 C ATOM 977 CG PRO A 68 -4.126 1.902 -4.575 1.00 0.86 C ATOM 978 CD PRO A 68 -3.606 2.774 -3.472 1.00 0.53 C ATOM 0 HA PRO A 68 -4.399 4.446 -6.011 1.00 0.57 H new ATOM 0 HB2 PRO A 68 -6.186 2.474 -4.501 1.00 0.71 H new ATOM 0 HB3 PRO A 68 -5.544 2.312 -6.123 1.00 0.71 H new ATOM 0 HG2 PRO A 68 -4.411 0.919 -4.202 1.00 0.86 H new ATOM 0 HG3 PRO A 68 -3.371 1.744 -5.345 1.00 0.86 H new ATOM 0 HD2 PRO A 68 -4.094 2.558 -2.522 1.00 0.53 H new ATOM 0 HD3 PRO A 68 -2.535 2.637 -3.319 1.00 0.53 H new