USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 11 THR OG1 : rot 78:sc= 0.193 USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0.314 USER MOD Single : A 1 ASP N :NH3+ -111:sc= 0.12 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -173:sc= 1.22 USER MOD Single : A 6 ASN : amide:sc= 1.05 K(o=1,f=-9.3!) USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= 1.1 (180deg=-1.03!) USER MOD Single : A 15 LYS NZ :NH3+ -120:sc= 0.972 (180deg=-2.21!) USER MOD Single : A 18 SER OG : rot 79:sc= 1.25 USER MOD Single : A 22 THR OG1 : rot 120:sc= 0.894 USER MOD Single : A 29 SER OG : rot -58:sc= 0.699 USER MOD Single : A 33 ASN : amide:sc= -0.279 K(o=-0.28,f=-1.6) USER MOD Single : A 35 LYS NZ :NH3+ 165:sc= -0.693 (180deg=-1.82) USER MOD Single : A 40 ASN : amide:sc=-0.00371 X(o=-0.0037,f=-0.0037) USER MOD Single : A 47 TYR OH : rot -92:sc= 0.575 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.420 13.559 7.418 1.00 0.00 N ATOM 2 CA ASP A 1 6.493 12.138 7.747 1.00 0.00 C ATOM 3 C ASP A 1 5.656 11.339 6.750 1.00 0.00 C ATOM 4 O ASP A 1 4.846 11.912 6.015 1.00 0.00 O ATOM 5 CB ASP A 1 6.000 11.891 9.177 1.00 0.00 C ATOM 6 CG ASP A 1 6.381 10.516 9.702 1.00 0.00 C ATOM 7 OD1 ASP A 1 7.163 9.811 9.024 1.00 0.00 O ATOM 8 OD2 ASP A 1 5.910 10.148 10.798 1.00 0.00 O ATOM 0 H1 ASP A 1 7.344 13.882 7.068 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.700 13.709 6.683 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.164 14.100 8.269 1.00 0.00 H new ATOM 0 HA ASP A 1 7.531 11.812 7.685 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.414 12.654 9.836 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.916 11.999 9.206 1.00 0.00 H new ATOM 14 N ARG A 2 5.851 10.029 6.727 1.00 0.00 N ATOM 15 CA ARG A 2 5.117 9.156 5.825 1.00 0.00 C ATOM 16 C ARG A 2 5.171 7.716 6.328 1.00 0.00 C ATOM 17 O ARG A 2 6.148 7.305 6.952 1.00 0.00 O ATOM 18 CB ARG A 2 5.676 9.256 4.399 1.00 0.00 C ATOM 19 CG ARG A 2 7.085 8.709 4.230 1.00 0.00 C ATOM 20 CD ARG A 2 7.598 8.934 2.815 1.00 0.00 C ATOM 21 NE ARG A 2 8.870 8.251 2.573 1.00 0.00 N ATOM 22 CZ ARG A 2 9.581 8.367 1.448 1.00 0.00 C ATOM 23 NH1 ARG A 2 9.173 9.172 0.471 1.00 0.00 N ATOM 24 NH2 ARG A 2 10.711 7.682 1.303 1.00 0.00 N ATOM 0 H ARG A 2 6.517 9.545 7.328 1.00 0.00 H new ATOM 0 HA ARG A 2 4.075 9.476 5.801 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.009 8.720 3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.667 10.302 4.092 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.753 9.192 4.943 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.094 7.643 4.457 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.855 8.579 2.100 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.723 10.003 2.641 1.00 0.00 H new ATOM 0 HE ARG A 2 9.237 7.648 3.310 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.311 9.707 0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.722 9.255 -0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.035 7.068 2.051 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.254 7.770 0.444 1.00 0.00 H new ATOM 37 N ILE A 3 4.120 6.950 6.057 1.00 0.00 N ATOM 38 CA ILE A 3 4.069 5.563 6.497 1.00 0.00 C ATOM 39 C ILE A 3 4.924 4.684 5.601 1.00 0.00 C ATOM 40 O ILE A 3 4.767 4.662 4.382 1.00 0.00 O ATOM 41 CB ILE A 3 2.623 5.019 6.558 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.621 3.499 6.763 1.00 0.00 C ATOM 43 CG2 ILE A 3 1.839 5.394 5.307 1.00 0.00 C ATOM 44 CD1 ILE A 3 1.238 2.903 6.927 1.00 0.00 C ATOM 0 H ILE A 3 3.299 7.263 5.539 1.00 0.00 H new ATOM 0 HA ILE A 3 4.470 5.537 7.510 1.00 0.00 H new ATOM 0 HB ILE A 3 2.130 5.481 7.413 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.111 3.027 5.911 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.216 3.260 7.645 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.826 4.997 5.380 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.798 6.479 5.215 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.331 4.974 4.430 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.321 1.825 7.067 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.752 3.346 7.796 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.645 3.109 6.036 1.00 0.00 H new ATOM 56 N ALA A 4 5.844 3.977 6.227 1.00 0.00 N ATOM 57 CA ALA A 4 6.757 3.103 5.514 1.00 0.00 C ATOM 58 C ALA A 4 6.193 1.695 5.369 1.00 0.00 C ATOM 59 O ALA A 4 5.887 1.032 6.360 1.00 0.00 O ATOM 60 CB ALA A 4 8.100 3.066 6.227 1.00 0.00 C ATOM 0 H ALA A 4 5.980 3.991 7.238 1.00 0.00 H new ATOM 0 HA ALA A 4 6.892 3.505 4.510 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.781 2.408 5.687 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.520 4.071 6.264 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.963 2.692 7.242 1.00 0.00 H new ATOM 66 N THR A 5 6.082 1.249 4.127 1.00 0.00 N ATOM 67 CA THR A 5 5.581 -0.079 3.809 1.00 0.00 C ATOM 68 C THR A 5 5.628 -0.279 2.297 1.00 0.00 C ATOM 69 O THR A 5 6.375 0.411 1.602 1.00 0.00 O ATOM 70 CB THR A 5 4.144 -0.310 4.359 1.00 0.00 C ATOM 71 OG1 THR A 5 3.775 -1.687 4.212 1.00 0.00 O ATOM 72 CG2 THR A 5 3.118 0.567 3.653 1.00 0.00 C ATOM 0 H THR A 5 6.338 1.801 3.308 1.00 0.00 H new ATOM 0 HA THR A 5 6.219 -0.816 4.296 1.00 0.00 H new ATOM 0 HB THR A 5 4.153 -0.038 5.415 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.834 -1.802 4.460 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.128 0.374 4.067 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.374 1.616 3.799 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.116 0.339 2.587 1.00 0.00 H new ATOM 80 N ASN A 6 4.834 -1.208 1.800 1.00 0.00 N ATOM 81 CA ASN A 6 4.772 -1.504 0.375 1.00 0.00 C ATOM 82 C ASN A 6 3.403 -2.069 0.018 1.00 0.00 C ATOM 83 O ASN A 6 2.558 -2.242 0.894 1.00 0.00 O ATOM 84 CB ASN A 6 5.886 -2.479 -0.032 1.00 0.00 C ATOM 85 CG ASN A 6 5.924 -3.738 0.816 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.969 -4.511 0.850 1.00 0.00 O ATOM 87 ND2 ASN A 6 7.032 -3.954 1.508 1.00 0.00 N ATOM 0 H ASN A 6 4.212 -1.781 2.370 1.00 0.00 H new ATOM 0 HA ASN A 6 4.923 -0.577 -0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.751 -2.758 -1.077 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.848 -1.971 0.041 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.113 -4.785 2.094 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.804 -3.290 1.455 1.00 0.00 H new ATOM 94 N CYS A 7 3.180 -2.333 -1.266 1.00 0.00 N ATOM 95 CA CYS A 7 1.897 -2.858 -1.742 1.00 0.00 C ATOM 96 C CYS A 7 1.539 -4.172 -1.048 1.00 0.00 C ATOM 97 O CYS A 7 0.381 -4.409 -0.696 1.00 0.00 O ATOM 98 CB CYS A 7 1.950 -3.092 -3.256 1.00 0.00 C ATOM 99 SG CYS A 7 3.039 -1.942 -4.162 1.00 0.00 S ATOM 0 H CYS A 7 3.873 -2.192 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 7 1.132 -2.118 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.286 -4.112 -3.442 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.941 -3.010 -3.659 1.00 0.00 H new ATOM 104 N CYS A 8 2.542 -5.022 -0.872 1.00 0.00 N ATOM 105 CA CYS A 8 2.365 -6.327 -0.245 1.00 0.00 C ATOM 106 C CYS A 8 1.933 -6.203 1.217 1.00 0.00 C ATOM 107 O CYS A 8 0.988 -6.861 1.651 1.00 0.00 O ATOM 108 CB CYS A 8 3.672 -7.120 -0.357 1.00 0.00 C ATOM 109 SG CYS A 8 3.657 -8.746 0.462 1.00 0.00 S ATOM 0 H CYS A 8 3.501 -4.827 -1.159 1.00 0.00 H new ATOM 0 HA CYS A 8 1.568 -6.856 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.903 -7.264 -1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.479 -6.523 0.068 1.00 0.00 H new ATOM 114 N ALA A 9 2.621 -5.357 1.972 1.00 0.00 N ATOM 115 CA ALA A 9 2.301 -5.154 3.380 1.00 0.00 C ATOM 116 C ALA A 9 1.407 -3.931 3.572 1.00 0.00 C ATOM 117 O ALA A 9 1.503 -3.226 4.577 1.00 0.00 O ATOM 118 CB ALA A 9 3.580 -5.018 4.194 1.00 0.00 C ATOM 0 H ALA A 9 3.405 -4.799 1.633 1.00 0.00 H new ATOM 0 HA ALA A 9 1.751 -6.026 3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.329 -4.867 5.244 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.175 -5.925 4.090 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.153 -4.165 3.831 1.00 0.00 H new ATOM 124 N GLY A 10 0.543 -3.688 2.599 1.00 0.00 N ATOM 125 CA GLY A 10 -0.359 -2.560 2.669 1.00 0.00 C ATOM 126 C GLY A 10 -1.699 -2.931 3.275 1.00 0.00 C ATOM 127 O GLY A 10 -1.764 -3.531 4.347 1.00 0.00 O ATOM 0 H GLY A 10 0.451 -4.256 1.757 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.099 -1.768 3.262 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.514 -2.159 1.667 1.00 0.00 H new ATOM 131 N THR A 11 -2.774 -2.573 2.587 1.00 0.00 N ATOM 132 CA THR A 11 -4.119 -2.871 3.055 1.00 0.00 C ATOM 133 C THR A 11 -5.079 -2.964 1.872 1.00 0.00 C ATOM 134 O THR A 11 -5.133 -2.056 1.036 1.00 0.00 O ATOM 135 CB THR A 11 -4.628 -1.793 4.037 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.634 -1.520 5.034 1.00 0.00 O ATOM 137 CG2 THR A 11 -5.912 -2.243 4.716 1.00 0.00 C ATOM 0 H THR A 11 -2.740 -2.073 1.698 1.00 0.00 H new ATOM 0 HA THR A 11 -4.080 -3.826 3.578 1.00 0.00 H new ATOM 0 HB THR A 11 -4.829 -0.886 3.466 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.942 -0.939 4.655 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.251 -1.468 5.403 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.679 -2.421 3.962 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.727 -3.163 5.270 1.00 0.00 H new ATOM 145 N LYS A 12 -5.815 -4.072 1.804 1.00 0.00 N ATOM 146 CA LYS A 12 -6.773 -4.324 0.727 1.00 0.00 C ATOM 147 C LYS A 12 -7.689 -3.125 0.490 1.00 0.00 C ATOM 148 O LYS A 12 -8.325 -2.621 1.415 1.00 0.00 O ATOM 149 CB LYS A 12 -7.623 -5.552 1.069 1.00 0.00 C ATOM 150 CG LYS A 12 -8.568 -5.988 -0.038 1.00 0.00 C ATOM 151 CD LYS A 12 -7.815 -6.578 -1.219 1.00 0.00 C ATOM 152 CE LYS A 12 -8.767 -7.082 -2.293 1.00 0.00 C ATOM 153 NZ LYS A 12 -9.713 -8.106 -1.769 1.00 0.00 N ATOM 0 H LYS A 12 -5.764 -4.821 2.494 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.205 -4.501 -0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.960 -6.382 1.312 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.206 -5.337 1.965 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.269 -6.726 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.157 -5.133 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.153 -5.823 -1.643 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.184 -7.398 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.331 -6.243 -2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.192 -7.508 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.811 -8.875 -2.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.348 -8.491 -0.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.642 -7.668 -1.604 1.00 0.00 H new ATOM 166 N GLY A 13 -7.753 -2.682 -0.758 1.00 0.00 N ATOM 167 CA GLY A 13 -8.598 -1.558 -1.109 1.00 0.00 C ATOM 168 C GLY A 13 -7.908 -0.218 -0.945 1.00 0.00 C ATOM 169 O GLY A 13 -8.087 0.677 -1.771 1.00 0.00 O ATOM 0 H GLY A 13 -7.232 -3.083 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.925 -1.667 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.493 -1.577 -0.488 1.00 0.00 H new ATOM 173 N CYS A 14 -7.123 -0.069 0.114 1.00 0.00 N ATOM 174 CA CYS A 14 -6.417 1.178 0.365 1.00 0.00 C ATOM 175 C CYS A 14 -5.361 1.418 -0.708 1.00 0.00 C ATOM 176 O CYS A 14 -4.428 0.628 -0.861 1.00 0.00 O ATOM 177 CB CYS A 14 -5.767 1.152 1.748 1.00 0.00 C ATOM 178 SG CYS A 14 -6.937 0.833 3.110 1.00 0.00 S ATOM 0 H CYS A 14 -6.960 -0.795 0.811 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.138 1.995 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.993 0.385 1.760 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.272 2.107 1.924 1.00 0.00 H new ATOM 183 N LYS A 15 -5.515 2.509 -1.442 1.00 0.00 N ATOM 184 CA LYS A 15 -4.584 2.862 -2.503 1.00 0.00 C ATOM 185 C LYS A 15 -3.456 3.712 -1.930 1.00 0.00 C ATOM 186 O LYS A 15 -3.696 4.816 -1.446 1.00 0.00 O ATOM 187 CB LYS A 15 -5.314 3.649 -3.601 1.00 0.00 C ATOM 188 CG LYS A 15 -6.642 3.037 -4.035 1.00 0.00 C ATOM 189 CD LYS A 15 -6.473 1.982 -5.121 1.00 0.00 C ATOM 190 CE LYS A 15 -6.121 2.610 -6.463 1.00 0.00 C ATOM 191 NZ LYS A 15 -6.024 1.599 -7.554 1.00 0.00 N ATOM 0 H LYS A 15 -6.282 3.170 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.170 1.950 -2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.494 4.664 -3.246 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.662 3.727 -4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.131 2.588 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.300 3.826 -4.399 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.690 1.282 -4.830 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.394 1.408 -5.218 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.877 3.351 -6.724 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.172 3.139 -6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.066 1.616 -7.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.220 0.653 -7.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.718 1.822 -8.296 1.00 0.00 H new ATOM 204 N TYR A 16 -2.233 3.205 -1.971 1.00 0.00 N ATOM 205 CA TYR A 16 -1.099 3.948 -1.442 1.00 0.00 C ATOM 206 C TYR A 16 -0.515 4.878 -2.493 1.00 0.00 C ATOM 207 O TYR A 16 -0.313 4.492 -3.647 1.00 0.00 O ATOM 208 CB TYR A 16 -0.014 3.008 -0.908 1.00 0.00 C ATOM 209 CG TYR A 16 -0.405 2.280 0.360 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.414 1.324 0.360 1.00 0.00 C ATOM 211 CD2 TYR A 16 0.235 2.557 1.561 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.771 0.666 1.520 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.118 1.902 2.725 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.120 0.958 2.699 1.00 0.00 C ATOM 215 OH TYR A 16 -1.469 0.302 3.855 1.00 0.00 O ATOM 0 H TYR A 16 -2.001 2.291 -2.361 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.467 4.550 -0.612 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.228 2.274 -1.677 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.892 3.584 -0.720 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.927 1.092 -0.562 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.022 3.297 1.585 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.557 -0.074 1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.390 2.129 3.651 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.913 0.624 4.595 1.00 0.00 H new ATOM 225 N PHE A 17 -0.249 6.104 -2.081 1.00 0.00 N ATOM 226 CA PHE A 17 0.315 7.116 -2.956 1.00 0.00 C ATOM 227 C PHE A 17 1.607 7.659 -2.362 1.00 0.00 C ATOM 228 O PHE A 17 1.852 7.541 -1.148 1.00 0.00 O ATOM 229 CB PHE A 17 -0.650 8.293 -3.153 1.00 0.00 C ATOM 230 CG PHE A 17 -1.924 7.990 -3.896 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.847 7.085 -3.400 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.202 8.634 -5.091 1.00 0.00 C ATOM 233 CE1 PHE A 17 -4.021 6.827 -4.081 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.373 8.378 -5.777 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.285 7.473 -5.272 1.00 0.00 C ATOM 0 H PHE A 17 -0.418 6.427 -1.128 1.00 0.00 H new ATOM 0 HA PHE A 17 0.503 6.641 -3.919 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.911 8.690 -2.172 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.122 9.084 -3.686 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.647 6.575 -2.470 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.494 9.345 -5.491 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.733 6.120 -3.681 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.575 8.886 -6.708 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.201 7.271 -5.807 1.00 0.00 H new ATOM 245 N SER A 18 2.412 8.279 -3.205 1.00 0.00 N ATOM 246 CA SER A 18 3.651 8.877 -2.764 1.00 0.00 C ATOM 247 C SER A 18 3.416 10.309 -2.322 1.00 0.00 C ATOM 248 O SER A 18 2.438 10.948 -2.719 1.00 0.00 O ATOM 249 CB SER A 18 4.715 8.828 -3.861 1.00 0.00 C ATOM 250 OG SER A 18 4.132 8.841 -5.147 1.00 0.00 O ATOM 0 H SER A 18 2.226 8.380 -4.203 1.00 0.00 H new ATOM 0 HA SER A 18 4.018 8.299 -1.916 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.387 9.680 -3.756 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.320 7.929 -3.743 1.00 0.00 H new ATOM 0 HG SER A 18 3.877 9.758 -5.381 1.00 0.00 H new ATOM 256 N ASP A 19 4.316 10.789 -1.486 1.00 0.00 N ATOM 257 CA ASP A 19 4.254 12.146 -0.948 1.00 0.00 C ATOM 258 C ASP A 19 4.218 13.187 -2.052 1.00 0.00 C ATOM 259 O ASP A 19 3.625 14.255 -1.891 1.00 0.00 O ATOM 260 CB ASP A 19 5.443 12.399 -0.025 1.00 0.00 C ATOM 261 CG ASP A 19 6.717 11.726 -0.495 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.234 12.089 -1.565 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.190 10.805 0.209 1.00 0.00 O ATOM 0 H ASP A 19 5.117 10.251 -1.156 1.00 0.00 H new ATOM 0 HA ASP A 19 3.329 12.235 -0.379 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.614 13.473 0.051 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.200 12.043 0.976 1.00 0.00 H new ATOM 268 N ASP A 20 4.849 12.866 -3.167 1.00 0.00 N ATOM 269 CA ASP A 20 4.889 13.777 -4.315 1.00 0.00 C ATOM 270 C ASP A 20 3.485 14.020 -4.884 1.00 0.00 C ATOM 271 O ASP A 20 3.207 15.085 -5.438 1.00 0.00 O ATOM 272 CB ASP A 20 5.831 13.262 -5.421 1.00 0.00 C ATOM 273 CG ASP A 20 5.352 11.993 -6.111 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.445 11.320 -5.586 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.897 11.653 -7.179 1.00 0.00 O ATOM 0 H ASP A 20 5.342 11.985 -3.310 1.00 0.00 H new ATOM 0 HA ASP A 20 5.283 14.726 -3.951 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.955 14.044 -6.170 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.814 13.077 -4.988 1.00 0.00 H new ATOM 280 N GLY A 21 2.610 13.029 -4.747 1.00 0.00 N ATOM 281 CA GLY A 21 1.256 13.148 -5.250 1.00 0.00 C ATOM 282 C GLY A 21 0.945 12.112 -6.315 1.00 0.00 C ATOM 283 O GLY A 21 -0.161 12.078 -6.859 1.00 0.00 O ATOM 0 H GLY A 21 2.818 12.140 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.553 13.039 -4.424 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.111 14.146 -5.663 1.00 0.00 H new ATOM 287 N THR A 22 1.923 11.272 -6.614 1.00 0.00 N ATOM 288 CA THR A 22 1.768 10.234 -7.619 1.00 0.00 C ATOM 289 C THR A 22 1.210 8.949 -7.001 1.00 0.00 C ATOM 290 O THR A 22 1.491 8.626 -5.845 1.00 0.00 O ATOM 291 CB THR A 22 3.123 9.932 -8.301 1.00 0.00 C ATOM 292 OG1 THR A 22 3.736 11.156 -8.728 1.00 0.00 O ATOM 293 CG2 THR A 22 2.948 9.014 -9.502 1.00 0.00 C ATOM 0 H THR A 22 2.841 11.290 -6.170 1.00 0.00 H new ATOM 0 HA THR A 22 1.063 10.599 -8.365 1.00 0.00 H new ATOM 0 HB THR A 22 3.759 9.429 -7.572 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.602 11.262 -8.281 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.919 8.822 -9.958 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.506 8.071 -9.178 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.293 9.490 -10.231 1.00 0.00 H new ATOM 301 N PHE A 23 0.419 8.216 -7.773 1.00 0.00 N ATOM 302 CA PHE A 23 -0.159 6.966 -7.302 1.00 0.00 C ATOM 303 C PHE A 23 0.901 5.871 -7.308 1.00 0.00 C ATOM 304 O PHE A 23 1.631 5.715 -8.286 1.00 0.00 O ATOM 305 CB PHE A 23 -1.346 6.556 -8.180 1.00 0.00 C ATOM 306 CG PHE A 23 -1.883 5.189 -7.860 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.223 4.847 -6.561 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.034 4.243 -8.860 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.702 3.588 -6.266 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.514 2.982 -8.570 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.848 2.655 -7.272 1.00 0.00 C ATOM 0 H PHE A 23 0.163 8.466 -8.728 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.519 7.110 -6.283 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.145 7.288 -8.063 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.041 6.582 -9.226 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.112 5.575 -5.771 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.773 4.495 -9.877 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.962 3.333 -5.249 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.628 2.252 -9.358 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.224 1.669 -7.043 1.00 0.00 H new ATOM 321 N VAL A 24 0.992 5.119 -6.218 1.00 0.00 N ATOM 322 CA VAL A 24 1.974 4.054 -6.126 1.00 0.00 C ATOM 323 C VAL A 24 1.344 2.675 -6.325 1.00 0.00 C ATOM 324 O VAL A 24 1.620 2.010 -7.323 1.00 0.00 O ATOM 325 CB VAL A 24 2.723 4.095 -4.778 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.683 2.920 -4.664 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.475 5.405 -4.626 1.00 0.00 C ATOM 0 H VAL A 24 0.402 5.228 -5.393 1.00 0.00 H new ATOM 0 HA VAL A 24 2.688 4.222 -6.932 1.00 0.00 H new ATOM 0 HB VAL A 24 1.988 4.021 -3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.202 2.966 -3.707 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.125 1.986 -4.730 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.411 2.965 -5.474 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.997 5.416 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.198 5.505 -5.435 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.770 6.236 -4.664 1.00 0.00 H new ATOM 337 N CYS A 25 0.515 2.242 -5.373 1.00 0.00 N ATOM 338 CA CYS A 25 -0.124 0.925 -5.454 1.00 0.00 C ATOM 339 C CYS A 25 -1.029 0.667 -4.254 1.00 0.00 C ATOM 340 O CYS A 25 -0.729 1.091 -3.140 1.00 0.00 O ATOM 341 CB CYS A 25 0.943 -0.175 -5.503 1.00 0.00 C ATOM 342 SG CYS A 25 2.074 -0.161 -4.067 1.00 0.00 S ATOM 0 H CYS A 25 0.271 2.780 -4.541 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.727 0.912 -6.362 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.450 -1.146 -5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.527 -0.063 -6.416 1.00 0.00 H new ATOM 347 N GLU A 26 -2.120 -0.049 -4.477 1.00 0.00 N ATOM 348 CA GLU A 26 -3.037 -0.391 -3.400 1.00 0.00 C ATOM 349 C GLU A 26 -2.542 -1.637 -2.673 1.00 0.00 C ATOM 350 O GLU A 26 -1.750 -2.409 -3.217 1.00 0.00 O ATOM 351 CB GLU A 26 -4.461 -0.620 -3.919 1.00 0.00 C ATOM 352 CG GLU A 26 -4.560 -1.592 -5.084 1.00 0.00 C ATOM 353 CD GLU A 26 -4.538 -0.887 -6.423 1.00 0.00 C ATOM 354 OE1 GLU A 26 -3.506 -0.280 -6.767 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.577 -0.890 -7.115 1.00 0.00 O ATOM 0 H GLU A 26 -2.392 -0.405 -5.393 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.067 0.450 -2.708 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.077 -0.991 -3.100 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.881 0.338 -4.225 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.733 -2.300 -5.035 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.480 -2.170 -4.995 1.00 0.00 H new ATOM 362 N GLY A 27 -3.004 -1.828 -1.446 1.00 0.00 N ATOM 363 CA GLY A 27 -2.595 -2.985 -0.677 1.00 0.00 C ATOM 364 C GLY A 27 -3.196 -4.269 -1.213 1.00 0.00 C ATOM 365 O GLY A 27 -4.416 -4.382 -1.352 1.00 0.00 O ATOM 0 H GLY A 27 -3.654 -1.203 -0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.508 -3.062 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.893 -2.852 0.363 1.00 0.00 H new ATOM 369 N GLU A 28 -2.340 -5.234 -1.515 1.00 0.00 N ATOM 370 CA GLU A 28 -2.781 -6.519 -2.044 1.00 0.00 C ATOM 371 C GLU A 28 -3.078 -7.509 -0.922 1.00 0.00 C ATOM 372 O GLU A 28 -3.456 -8.652 -1.180 1.00 0.00 O ATOM 373 CB GLU A 28 -1.720 -7.105 -2.977 1.00 0.00 C ATOM 374 CG GLU A 28 -0.334 -7.143 -2.357 1.00 0.00 C ATOM 375 CD GLU A 28 0.594 -8.124 -3.040 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.139 -8.885 -3.917 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.788 -8.171 -2.671 1.00 0.00 O ATOM 0 H GLU A 28 -1.330 -5.152 -1.402 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.700 -6.346 -2.604 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.012 -8.116 -3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.685 -6.515 -3.893 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.105 -6.146 -2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.421 -7.407 -1.303 1.00 0.00 H new ATOM 384 N SER A 29 -2.901 -7.067 0.318 1.00 0.00 N ATOM 385 CA SER A 29 -3.145 -7.912 1.474 1.00 0.00 C ATOM 386 C SER A 29 -4.612 -8.332 1.514 1.00 0.00 C ATOM 387 O SER A 29 -5.492 -7.509 1.758 1.00 0.00 O ATOM 388 CB SER A 29 -2.773 -7.145 2.740 1.00 0.00 C ATOM 389 OG SER A 29 -1.633 -6.330 2.511 1.00 0.00 O ATOM 0 H SER A 29 -2.588 -6.123 0.546 1.00 0.00 H new ATOM 0 HA SER A 29 -2.534 -8.812 1.407 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.612 -6.526 3.057 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.570 -7.845 3.550 1.00 0.00 H new ATOM 0 HG SER A 29 -0.886 -6.889 2.211 1.00 0.00 H new ATOM 395 N ASP A 30 -4.867 -9.603 1.247 1.00 0.00 N ATOM 396 CA ASP A 30 -6.228 -10.123 1.221 1.00 0.00 C ATOM 397 C ASP A 30 -6.288 -11.480 1.909 1.00 0.00 C ATOM 398 O ASP A 30 -5.394 -12.297 1.733 1.00 0.00 O ATOM 399 CB ASP A 30 -6.694 -10.255 -0.233 1.00 0.00 C ATOM 400 CG ASP A 30 -8.166 -10.586 -0.355 1.00 0.00 C ATOM 401 OD1 ASP A 30 -8.999 -9.748 0.053 1.00 0.00 O ATOM 402 OD2 ASP A 30 -8.496 -11.666 -0.879 1.00 0.00 O ATOM 0 H ASP A 30 -4.148 -10.297 1.044 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.884 -9.434 1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.492 -9.322 -0.759 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.110 -11.032 -0.727 1.00 0.00 H new ATOM 407 N PRO A 31 -7.340 -11.734 2.712 1.00 0.00 N ATOM 408 CA PRO A 31 -7.513 -13.002 3.444 1.00 0.00 C ATOM 409 C PRO A 31 -7.365 -14.247 2.564 1.00 0.00 C ATOM 410 O PRO A 31 -7.049 -15.328 3.058 1.00 0.00 O ATOM 411 CB PRO A 31 -8.941 -12.905 3.980 1.00 0.00 C ATOM 412 CG PRO A 31 -9.190 -11.444 4.115 1.00 0.00 C ATOM 413 CD PRO A 31 -8.443 -10.793 2.986 1.00 0.00 C ATOM 0 HA PRO A 31 -6.747 -13.120 4.210 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.654 -13.368 3.297 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.041 -13.415 4.938 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -10.256 -11.222 4.057 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -8.840 -11.075 5.079 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -9.079 -10.655 2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -8.070 -9.808 3.267 1.00 0.00 H new ATOM 421 N ARG A 32 -7.598 -14.088 1.265 1.00 0.00 N ATOM 422 CA ARG A 32 -7.492 -15.190 0.315 1.00 0.00 C ATOM 423 C ARG A 32 -6.056 -15.718 0.219 1.00 0.00 C ATOM 424 O ARG A 32 -5.834 -16.866 -0.171 1.00 0.00 O ATOM 425 CB ARG A 32 -7.982 -14.742 -1.064 1.00 0.00 C ATOM 426 CG ARG A 32 -8.007 -15.852 -2.102 1.00 0.00 C ATOM 427 CD ARG A 32 -8.489 -15.340 -3.449 1.00 0.00 C ATOM 428 NE ARG A 32 -8.491 -16.393 -4.468 1.00 0.00 N ATOM 429 CZ ARG A 32 -8.864 -16.206 -5.735 1.00 0.00 C ATOM 430 NH1 ARG A 32 -9.268 -15.005 -6.139 1.00 0.00 N ATOM 431 NH2 ARG A 32 -8.832 -17.218 -6.596 1.00 0.00 N ATOM 0 H ARG A 32 -7.864 -13.198 0.843 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.121 -16.004 0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.986 -14.329 -0.965 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.340 -13.938 -1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.008 -16.276 -2.208 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.660 -16.656 -1.762 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.496 -14.935 -3.344 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -7.849 -14.521 -3.776 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.188 -17.327 -4.191 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.293 -14.227 -5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.553 -14.862 -7.108 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.522 -18.140 -6.288 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.118 -17.073 -7.564 1.00 0.00 H new ATOM 444 N ASN A 33 -5.084 -14.883 0.569 1.00 0.00 N ATOM 445 CA ASN A 33 -3.682 -15.281 0.509 1.00 0.00 C ATOM 446 C ASN A 33 -2.865 -14.600 1.608 1.00 0.00 C ATOM 447 O ASN A 33 -2.988 -13.402 1.842 1.00 0.00 O ATOM 448 CB ASN A 33 -3.091 -14.978 -0.877 1.00 0.00 C ATOM 449 CG ASN A 33 -3.338 -13.551 -1.344 1.00 0.00 C ATOM 450 OD1 ASN A 33 -2.834 -12.594 -0.768 1.00 0.00 O ATOM 451 ND2 ASN A 33 -4.115 -13.402 -2.407 1.00 0.00 N ATOM 0 H ASN A 33 -5.240 -13.930 0.896 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.632 -16.357 0.676 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.017 -15.163 -0.854 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.518 -15.669 -1.604 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.310 -12.469 -2.770 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.519 -14.221 -2.863 1.00 0.00 H new ATOM 458 N PRO A 34 -2.022 -15.368 2.314 1.00 0.00 N ATOM 459 CA PRO A 34 -1.193 -14.841 3.403 1.00 0.00 C ATOM 460 C PRO A 34 -0.013 -14.009 2.906 1.00 0.00 C ATOM 461 O PRO A 34 1.148 -14.328 3.167 1.00 0.00 O ATOM 462 CB PRO A 34 -0.709 -16.102 4.118 1.00 0.00 C ATOM 463 CG PRO A 34 -0.699 -17.155 3.063 1.00 0.00 C ATOM 464 CD PRO A 34 -1.822 -16.817 2.119 1.00 0.00 C ATOM 0 HA PRO A 34 -1.752 -14.159 4.043 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.284 -15.959 4.544 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -1.373 -16.371 4.940 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.257 -17.172 2.540 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.842 -18.144 3.499 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.560 -17.049 1.087 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.725 -17.381 2.354 1.00 0.00 H new ATOM 472 N LYS A 35 -0.318 -12.938 2.194 1.00 0.00 N ATOM 473 CA LYS A 35 0.709 -12.053 1.669 1.00 0.00 C ATOM 474 C LYS A 35 1.168 -11.063 2.731 1.00 0.00 C ATOM 475 O LYS A 35 0.358 -10.360 3.337 1.00 0.00 O ATOM 476 CB LYS A 35 0.210 -11.303 0.432 1.00 0.00 C ATOM 477 CG LYS A 35 0.169 -12.157 -0.827 1.00 0.00 C ATOM 478 CD LYS A 35 1.560 -12.601 -1.259 1.00 0.00 C ATOM 479 CE LYS A 35 2.413 -11.425 -1.716 1.00 0.00 C ATOM 480 NZ LYS A 35 1.862 -10.780 -2.936 1.00 0.00 N ATOM 0 H LYS A 35 -1.272 -12.659 1.965 1.00 0.00 H new ATOM 0 HA LYS A 35 1.559 -12.671 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.790 -10.917 0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.855 -10.442 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.453 -13.034 -0.650 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.298 -11.592 -1.634 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.054 -13.107 -0.430 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.475 -13.325 -2.069 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.476 -10.690 -0.914 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.428 -11.769 -1.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.309 -9.850 -3.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.056 -11.379 -3.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.835 -10.658 -2.830 1.00 0.00 H new ATOM 493 N ALA A 36 2.473 -11.013 2.936 1.00 0.00 N ATOM 494 CA ALA A 36 3.081 -10.117 3.903 1.00 0.00 C ATOM 495 C ALA A 36 4.548 -9.942 3.555 1.00 0.00 C ATOM 496 O ALA A 36 5.277 -10.922 3.411 1.00 0.00 O ATOM 497 CB ALA A 36 2.924 -10.660 5.317 1.00 0.00 C ATOM 0 H ALA A 36 3.143 -11.596 2.434 1.00 0.00 H new ATOM 0 HA ALA A 36 2.580 -9.150 3.866 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.387 -9.972 6.024 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.865 -10.763 5.552 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.408 -11.634 5.388 1.00 0.00 H new ATOM 503 N CYS A 37 4.977 -8.702 3.386 1.00 0.00 N ATOM 504 CA CYS A 37 6.360 -8.434 3.014 1.00 0.00 C ATOM 505 C CYS A 37 6.966 -7.286 3.827 1.00 0.00 C ATOM 506 O CYS A 37 7.433 -6.297 3.258 1.00 0.00 O ATOM 507 CB CYS A 37 6.436 -8.101 1.520 1.00 0.00 C ATOM 508 SG CYS A 37 5.610 -9.310 0.429 1.00 0.00 S ATOM 0 H CYS A 37 4.396 -7.871 3.499 1.00 0.00 H new ATOM 0 HA CYS A 37 6.938 -9.332 3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.990 -7.120 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.484 -8.027 1.231 1.00 0.00 H new ATOM 513 N PRO A 38 6.993 -7.393 5.170 1.00 0.00 N ATOM 514 CA PRO A 38 7.565 -6.363 6.036 1.00 0.00 C ATOM 515 C PRO A 38 9.085 -6.490 6.137 1.00 0.00 C ATOM 516 O PRO A 38 9.659 -6.397 7.219 1.00 0.00 O ATOM 517 CB PRO A 38 6.910 -6.630 7.404 1.00 0.00 C ATOM 518 CG PRO A 38 6.047 -7.844 7.229 1.00 0.00 C ATOM 519 CD PRO A 38 6.499 -8.518 5.965 1.00 0.00 C ATOM 0 HA PRO A 38 7.379 -5.358 5.657 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.666 -6.798 8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.316 -5.774 7.724 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.146 -8.515 8.082 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.995 -7.565 7.164 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.279 -9.256 6.154 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.681 -9.039 5.467 1.00 0.00 H new ATOM 527 N ARG A 39 9.727 -6.721 5.000 1.00 0.00 N ATOM 528 CA ARG A 39 11.173 -6.874 4.959 1.00 0.00 C ATOM 529 C ARG A 39 11.848 -5.565 4.569 1.00 0.00 C ATOM 530 O ARG A 39 12.952 -5.269 5.019 1.00 0.00 O ATOM 531 CB ARG A 39 11.565 -7.990 3.984 1.00 0.00 C ATOM 532 CG ARG A 39 13.056 -8.298 3.969 1.00 0.00 C ATOM 533 CD ARG A 39 13.570 -8.638 5.361 1.00 0.00 C ATOM 534 NE ARG A 39 12.908 -9.820 5.922 1.00 0.00 N ATOM 535 CZ ARG A 39 13.083 -10.245 7.174 1.00 0.00 C ATOM 536 NH1 ARG A 39 13.875 -9.571 8.004 1.00 0.00 N ATOM 537 NH2 ARG A 39 12.457 -11.339 7.599 1.00 0.00 N ATOM 0 H ARG A 39 9.268 -6.806 4.093 1.00 0.00 H new ATOM 0 HA ARG A 39 11.514 -7.147 5.957 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.019 -8.896 4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.252 -7.708 2.979 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.249 -9.132 3.295 1.00 0.00 H new ATOM 0 HG3 ARG A 39 13.602 -7.439 3.578 1.00 0.00 H new ATOM 0 HD2 ARG A 39 14.645 -8.812 5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.412 -7.787 6.023 1.00 0.00 H new ATOM 0 HE ARG A 39 12.277 -10.348 5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 39 14.350 -8.727 7.683 1.00 0.00 H new ATOM 0 HH12 ARG A 39 14.007 -9.898 8.961 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.843 -11.853 6.967 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.591 -11.664 8.557 1.00 0.00 H new ATOM 550 N ASN A 40 11.180 -4.791 3.725 1.00 0.00 N ATOM 551 CA ASN A 40 11.718 -3.516 3.270 1.00 0.00 C ATOM 552 C ASN A 40 10.590 -2.573 2.883 1.00 0.00 C ATOM 553 O ASN A 40 9.598 -2.993 2.285 1.00 0.00 O ATOM 554 CB ASN A 40 12.650 -3.718 2.070 1.00 0.00 C ATOM 555 CG ASN A 40 13.231 -2.410 1.564 1.00 0.00 C ATOM 556 OD1 ASN A 40 13.980 -1.740 2.269 1.00 0.00 O ATOM 557 ND2 ASN A 40 12.879 -2.033 0.345 1.00 0.00 N ATOM 0 H ASN A 40 10.264 -5.024 3.341 1.00 0.00 H new ATOM 0 HA ASN A 40 12.287 -3.079 4.090 1.00 0.00 H new ATOM 0 HB2 ASN A 40 13.462 -4.388 2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 40 12.101 -4.205 1.264 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.233 -1.157 -0.040 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.254 -2.618 -0.209 1.00 0.00 H new ATOM 564 N ALA A 41 10.750 -1.307 3.224 1.00 0.00 N ATOM 565 CA ALA A 41 9.757 -0.295 2.907 1.00 0.00 C ATOM 566 C ALA A 41 10.079 0.360 1.572 1.00 0.00 C ATOM 567 O ALA A 41 11.246 0.596 1.256 1.00 0.00 O ATOM 568 CB ALA A 41 9.696 0.747 4.010 1.00 0.00 C ATOM 0 H ALA A 41 11.565 -0.953 3.725 1.00 0.00 H new ATOM 0 HA ALA A 41 8.781 -0.774 2.830 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.948 1.499 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.426 0.266 4.950 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.670 1.225 4.113 1.00 0.00 H new ATOM 574 N ASP A 42 9.051 0.651 0.792 1.00 0.00 N ATOM 575 CA ASP A 42 9.240 1.278 -0.507 1.00 0.00 C ATOM 576 C ASP A 42 9.509 2.765 -0.355 1.00 0.00 C ATOM 577 O ASP A 42 8.718 3.489 0.256 1.00 0.00 O ATOM 578 CB ASP A 42 8.015 1.067 -1.400 1.00 0.00 C ATOM 579 CG ASP A 42 8.107 -0.192 -2.238 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.236 -1.287 -1.664 1.00 0.00 O ATOM 581 OD2 ASP A 42 8.040 -0.078 -3.481 1.00 0.00 O ATOM 0 H ASP A 42 8.078 0.464 1.035 1.00 0.00 H new ATOM 0 HA ASP A 42 10.104 0.808 -0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.122 1.019 -0.777 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.899 1.928 -2.058 1.00 0.00 H new ATOM 586 N PRO A 43 10.630 3.243 -0.928 1.00 0.00 N ATOM 587 CA PRO A 43 11.024 4.657 -0.882 1.00 0.00 C ATOM 588 C PRO A 43 10.134 5.520 -1.771 1.00 0.00 C ATOM 589 O PRO A 43 10.609 6.340 -2.556 1.00 0.00 O ATOM 590 CB PRO A 43 12.461 4.643 -1.405 1.00 0.00 C ATOM 591 CG PRO A 43 12.529 3.445 -2.288 1.00 0.00 C ATOM 592 CD PRO A 43 11.603 2.427 -1.682 1.00 0.00 C ATOM 0 HA PRO A 43 10.932 5.082 0.118 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.691 5.555 -1.956 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.179 4.574 -0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.224 3.693 -3.305 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.547 3.060 -2.345 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.113 1.826 -2.448 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.138 1.737 -1.029 1.00 0.00 H new ATOM 600 N ARG A 44 8.839 5.313 -1.633 1.00 0.00 N ATOM 601 CA ARG A 44 7.835 6.025 -2.394 1.00 0.00 C ATOM 602 C ARG A 44 6.517 6.005 -1.638 1.00 0.00 C ATOM 603 O ARG A 44 5.726 6.935 -1.736 1.00 0.00 O ATOM 604 CB ARG A 44 7.661 5.395 -3.783 1.00 0.00 C ATOM 605 CG ARG A 44 7.493 3.883 -3.747 1.00 0.00 C ATOM 606 CD ARG A 44 7.212 3.306 -5.124 1.00 0.00 C ATOM 607 NE ARG A 44 7.236 1.845 -5.106 1.00 0.00 N ATOM 608 CZ ARG A 44 6.832 1.065 -6.103 1.00 0.00 C ATOM 609 NH1 ARG A 44 6.322 1.592 -7.213 1.00 0.00 N ATOM 610 NH2 ARG A 44 6.936 -0.251 -5.973 1.00 0.00 N ATOM 0 H ARG A 44 8.450 4.634 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 44 8.158 7.057 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.791 5.838 -4.268 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.528 5.642 -4.396 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.397 3.428 -3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.676 3.625 -3.073 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.239 3.651 -5.473 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.954 3.675 -5.833 1.00 0.00 H new ATOM 0 HE ARG A 44 7.590 1.390 -4.265 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.238 2.604 -7.305 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.015 0.984 -7.972 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.321 -0.650 -5.117 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.630 -0.864 -6.729 1.00 0.00 H new ATOM 623 N ILE A 45 6.286 4.940 -0.873 1.00 0.00 N ATOM 624 CA ILE A 45 5.058 4.826 -0.099 1.00 0.00 C ATOM 625 C ILE A 45 5.006 5.901 0.982 1.00 0.00 C ATOM 626 O ILE A 45 5.778 5.859 1.941 1.00 0.00 O ATOM 627 CB ILE A 45 4.940 3.438 0.572 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.892 2.325 -0.481 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.708 3.378 1.465 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.628 2.316 -1.310 1.00 0.00 C ATOM 0 H ILE A 45 6.927 4.153 -0.775 1.00 0.00 H new ATOM 0 HA ILE A 45 4.227 4.956 -0.792 1.00 0.00 H new ATOM 0 HB ILE A 45 5.824 3.285 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.749 2.431 -1.146 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.993 1.362 0.019 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.642 2.394 1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.784 4.140 2.241 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.815 3.558 0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.672 1.500 -2.031 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.766 2.178 -0.657 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.534 3.264 -1.840 1.00 0.00 H new ATOM 642 N ALA A 46 4.111 6.869 0.824 1.00 0.00 N ATOM 643 CA ALA A 46 3.991 7.935 1.801 1.00 0.00 C ATOM 644 C ALA A 46 2.698 7.820 2.595 1.00 0.00 C ATOM 645 O ALA A 46 2.687 8.041 3.806 1.00 0.00 O ATOM 646 CB ALA A 46 4.070 9.287 1.129 1.00 0.00 C ATOM 0 H ALA A 46 3.466 6.935 0.037 1.00 0.00 H new ATOM 0 HA ALA A 46 4.825 7.837 2.496 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.978 10.072 1.879 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.028 9.384 0.618 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.261 9.381 0.404 1.00 0.00 H new ATOM 652 N TYR A 47 1.605 7.494 1.916 1.00 0.00 N ATOM 653 CA TYR A 47 0.313 7.378 2.584 1.00 0.00 C ATOM 654 C TYR A 47 -0.666 6.541 1.770 1.00 0.00 C ATOM 655 O TYR A 47 -0.627 6.542 0.542 1.00 0.00 O ATOM 656 CB TYR A 47 -0.273 8.774 2.860 1.00 0.00 C ATOM 657 CG TYR A 47 -0.154 9.742 1.696 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.894 9.570 0.532 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.714 10.827 1.763 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.773 10.448 -0.528 1.00 0.00 C ATOM 661 CE2 TYR A 47 0.838 11.710 0.706 1.00 0.00 C ATOM 662 CZ TYR A 47 0.093 11.515 -0.437 1.00 0.00 C ATOM 663 OH TYR A 47 0.218 12.387 -1.492 1.00 0.00 O ATOM 0 H TYR A 47 1.586 7.307 0.914 1.00 0.00 H new ATOM 0 HA TYR A 47 0.474 6.867 3.533 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.325 8.668 3.123 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.231 9.202 3.727 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.575 8.736 0.455 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.301 10.982 2.656 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.356 10.298 -1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.515 12.548 0.776 1.00 0.00 H new ATOM 0 HH TYR A 47 0.947 12.091 -2.076 1.00 0.00 H new ATOM 673 N GLY A 48 -1.540 5.827 2.462 1.00 0.00 N ATOM 674 CA GLY A 48 -2.521 5.002 1.791 1.00 0.00 C ATOM 675 C GLY A 48 -3.926 5.525 1.990 1.00 0.00 C ATOM 676 O GLY A 48 -4.366 5.719 3.121 1.00 0.00 O ATOM 0 H GLY A 48 -1.587 5.805 3.481 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.295 4.963 0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.456 3.981 2.168 1.00 0.00 H new ATOM 680 N ILE A 49 -4.628 5.755 0.893 1.00 0.00 N ATOM 681 CA ILE A 49 -5.990 6.257 0.950 1.00 0.00 C ATOM 682 C ILE A 49 -6.982 5.104 0.878 1.00 0.00 C ATOM 683 O ILE A 49 -7.061 4.401 -0.131 1.00 0.00 O ATOM 684 CB ILE A 49 -6.271 7.247 -0.200 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.238 8.379 -0.187 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.683 7.808 -0.088 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.366 9.337 -1.353 1.00 0.00 C ATOM 0 H ILE A 49 -4.275 5.601 -0.052 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.109 6.783 1.898 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.190 6.714 -1.147 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.337 8.938 0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.238 7.946 -0.193 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.864 8.504 -0.907 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.404 6.992 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.793 8.330 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.601 10.110 -1.274 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.236 8.792 -2.288 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.353 9.800 -1.337 1.00 0.00 H new ATOM 699 N CYS A 50 -7.734 4.910 1.946 1.00 0.00 N ATOM 700 CA CYS A 50 -8.717 3.841 1.996 1.00 0.00 C ATOM 701 C CYS A 50 -10.091 4.362 1.585 1.00 0.00 C ATOM 702 O CYS A 50 -10.590 5.334 2.153 1.00 0.00 O ATOM 703 CB CYS A 50 -8.770 3.240 3.401 1.00 0.00 C ATOM 704 SG CYS A 50 -7.158 2.640 4.008 1.00 0.00 S ATOM 0 H CYS A 50 -7.683 5.479 2.791 1.00 0.00 H new ATOM 0 HA CYS A 50 -8.422 3.061 1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -9.151 3.991 4.093 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -9.480 2.413 3.405 1.00 0.00 H new ATOM 709 N PRO A 51 -10.715 3.728 0.582 1.00 0.00 N ATOM 710 CA PRO A 51 -12.034 4.126 0.082 1.00 0.00 C ATOM 711 C PRO A 51 -13.146 3.812 1.076 1.00 0.00 C ATOM 712 O PRO A 51 -13.165 2.740 1.684 1.00 0.00 O ATOM 713 CB PRO A 51 -12.215 3.295 -1.199 1.00 0.00 C ATOM 714 CG PRO A 51 -10.878 2.692 -1.481 1.00 0.00 C ATOM 715 CD PRO A 51 -10.187 2.577 -0.155 1.00 0.00 C ATOM 0 HA PRO A 51 -12.090 5.201 -0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.972 2.523 -1.061 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.545 3.921 -2.028 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -10.983 1.715 -1.952 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.305 3.317 -2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.420 1.636 0.343 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.103 2.624 -0.258 1.00 0.00 H new ATOM 723 N LEU A 52 -14.075 4.745 1.227 1.00 0.00 N ATOM 724 CA LEU A 52 -15.205 4.573 2.133 1.00 0.00 C ATOM 725 C LEU A 52 -16.325 3.804 1.439 1.00 0.00 C ATOM 726 O LEU A 52 -17.463 4.274 1.383 1.00 0.00 O ATOM 727 CB LEU A 52 -15.714 5.934 2.615 1.00 0.00 C ATOM 728 CG LEU A 52 -14.698 6.771 3.396 1.00 0.00 C ATOM 729 CD1 LEU A 52 -15.294 8.119 3.771 1.00 0.00 C ATOM 730 CD2 LEU A 52 -14.238 6.026 4.641 1.00 0.00 C ATOM 0 H LEU A 52 -14.069 5.636 0.730 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.873 4.001 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -16.044 6.508 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -16.589 5.774 3.244 1.00 0.00 H new ATOM 0 HG LEU A 52 -13.831 6.944 2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -14.558 8.701 4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -15.574 8.657 2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -16.178 7.966 4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -13.516 6.636 5.184 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -15.096 5.823 5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -13.772 5.085 4.350 1.00 0.00 H new ATOM 742 N ALA A 53 -15.970 2.636 0.903 1.00 0.00 N ATOM 743 CA ALA A 53 -16.901 1.772 0.179 1.00 0.00 C ATOM 744 C ALA A 53 -17.310 2.416 -1.142 1.00 0.00 C ATOM 745 O ALA A 53 -18.421 2.124 -1.630 1.00 0.00 O ATOM 746 CB ALA A 53 -18.123 1.433 1.028 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.500 3.202 -1.685 1.00 0.00 O ATOM 0 H ALA A 53 -15.023 2.261 0.960 1.00 0.00 H new ATOM 0 HA ALA A 53 -16.389 0.835 -0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -18.794 0.789 0.459 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -17.805 0.916 1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.644 2.351 1.299 1.00 0.00 H new TER 753 ALA A 53