USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 287 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 22 CYS SG : rot -143:sc= 1.72 USER MOD Set 1.2: A 37 HIS : no HE2:sc= 0.226 K(o=1.8,f=-2.7!) USER MOD Set 1.3: A 42 HIS : no HE2:sc= -0.103 X(o=1.8,f=1.7) USER MOD Set 2.1: A 11 CYS SG : rot 164:sc= -1.78 USER MOD Set 2.2: A 14 HIS :FLIP no HE2:sc= -1.17 F(o=-6.5,f=-1.9) USER MOD Set 2.3: A 30 CYS SG : rot -44:sc= -0.526 USER MOD Set 2.4: A 33 CYS SG : rot 24:sc= 1.61 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.0307 X(o=0.031,f=-0.0027) USER MOD Single : A 15 HIS : no HD1:sc= -0.198 X(o=-0.2,f=-0.42) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.503 F(o=-1.2,f=-0.5) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -65:sc= 0.758 USER MOD Single : A 39 HIS : no HD1:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -6.224 -6.714 10.143 1.00 0.00 N ATOM 82 CA SER A 9 -4.771 -6.631 10.232 1.00 0.00 C ATOM 83 C SER A 9 -4.345 -5.414 11.046 1.00 0.00 C ATOM 84 O SER A 9 -4.482 -4.274 10.600 1.00 0.00 O ATOM 85 CB SER A 9 -4.156 -6.564 8.832 1.00 0.00 C ATOM 86 OG SER A 9 -4.213 -7.825 8.189 1.00 0.00 O ATOM 0 HA SER A 9 -4.411 -7.527 10.737 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.686 -5.823 8.234 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.119 -6.235 8.902 1.00 0.00 H new ATOM 0 HG SER A 9 -3.816 -7.755 7.296 1.00 0.00 H new ATOM 92 N LEU A 10 -3.827 -5.663 12.244 1.00 0.00 N ATOM 93 CA LEU A 10 -3.380 -4.588 13.123 1.00 0.00 C ATOM 94 C LEU A 10 -1.916 -4.773 13.507 1.00 0.00 C ATOM 95 O LEU A 10 -1.465 -5.891 13.760 1.00 0.00 O ATOM 96 CB LEU A 10 -4.247 -4.539 14.383 1.00 0.00 C ATOM 97 CG LEU A 10 -5.759 -4.499 14.156 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.490 -5.168 15.309 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.233 -3.063 13.982 1.00 0.00 C ATOM 0 H LEU A 10 -3.706 -6.600 12.629 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.479 -3.646 12.584 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.014 -5.411 14.994 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.963 -3.660 14.961 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.985 -5.049 13.243 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.564 -5.130 15.130 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.172 -6.208 15.387 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.258 -4.647 16.238 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.311 -3.053 13.821 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.994 -2.490 14.878 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.734 -2.617 13.122 1.00 0.00 H new ATOM 111 N CYS A 11 -1.177 -3.669 13.552 1.00 0.00 N ATOM 112 CA CYS A 11 0.236 -3.707 13.907 1.00 0.00 C ATOM 113 C CYS A 11 0.459 -4.542 15.165 1.00 0.00 C ATOM 114 O CYS A 11 -0.258 -4.416 16.158 1.00 0.00 O ATOM 115 CB CYS A 11 0.768 -2.289 14.121 1.00 0.00 C ATOM 116 SG CYS A 11 2.545 -2.099 13.765 1.00 0.00 S ATOM 0 H CYS A 11 -1.535 -2.736 13.347 1.00 0.00 H new ATOM 0 HA CYS A 11 0.779 -4.171 13.084 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.206 -1.602 13.488 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.582 -1.995 15.154 1.00 0.00 H new ATOM 0 HG CYS A 11 2.831 -0.836 13.646 1.00 0.00 H new ATOM 121 N PRO A 12 1.476 -5.415 15.123 1.00 0.00 N ATOM 122 CA PRO A 12 1.817 -6.287 16.251 1.00 0.00 C ATOM 123 C PRO A 12 2.402 -5.511 17.427 1.00 0.00 C ATOM 124 O PRO A 12 2.636 -6.072 18.497 1.00 0.00 O ATOM 125 CB PRO A 12 2.865 -7.235 15.662 1.00 0.00 C ATOM 126 CG PRO A 12 3.472 -6.475 14.534 1.00 0.00 C ATOM 127 CD PRO A 12 2.372 -5.618 13.972 1.00 0.00 C ATOM 0 HA PRO A 12 0.941 -6.795 16.653 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.615 -7.507 16.405 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.409 -8.162 15.315 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.305 -5.863 14.880 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.866 -7.151 13.775 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.755 -4.672 13.589 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.860 -6.112 13.146 1.00 0.00 H new ATOM 135 N GLN A 13 2.636 -4.219 17.220 1.00 0.00 N ATOM 136 CA GLN A 13 3.194 -3.368 18.264 1.00 0.00 C ATOM 137 C GLN A 13 2.226 -2.246 18.627 1.00 0.00 C ATOM 138 O GLN A 13 2.046 -1.922 19.801 1.00 0.00 O ATOM 139 CB GLN A 13 4.530 -2.778 17.810 1.00 0.00 C ATOM 140 CG GLN A 13 5.617 -3.820 17.605 1.00 0.00 C ATOM 141 CD GLN A 13 6.179 -4.344 18.912 1.00 0.00 C ATOM 142 OE1 GLN A 13 7.079 -3.742 19.499 1.00 0.00 O ATOM 143 NE2 GLN A 13 5.649 -5.469 19.376 1.00 0.00 N ATOM 0 H GLN A 13 2.448 -3.739 16.340 1.00 0.00 H new ATOM 0 HA GLN A 13 3.358 -3.982 19.149 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.379 -2.234 16.878 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.868 -2.053 18.551 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.213 -4.652 17.028 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.424 -3.386 17.015 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.905 -5.934 18.856 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.986 -5.868 20.252 1.00 0.00 H new ATOM 152 N HIS A 14 1.605 -1.656 17.611 1.00 0.00 N ATOM 153 CA HIS A 14 0.655 -0.569 17.823 1.00 0.00 C ATOM 154 C HIS A 14 -0.771 -1.105 17.915 1.00 0.00 C ATOM 155 O HIS A 14 -1.630 -0.505 18.562 1.00 0.00 O ATOM 156 CB HIS A 14 0.755 0.453 16.690 1.00 0.00 C ATOM 157 CG HIS A 14 2.088 1.131 16.612 1.00 0.00 C ATOM 158 ND1 HIS A 14 2.478 2.366 17.005 1.00 0.00 N flip ATOM 159 CD2 HIS A 14 3.208 0.531 16.075 1.00 0.00 C flip ATOM 160 CE1 HIS A 14 3.812 2.488 16.703 1.00 0.00 C flip ATOM 161 NE2 HIS A 14 4.228 1.367 16.143 1.00 0.00 N flip ATOM 0 H HIS A 14 1.742 -1.912 16.633 1.00 0.00 H new ATOM 0 HA HIS A 14 0.904 -0.081 18.765 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.555 -0.047 15.742 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.020 1.208 16.823 1.00 0.00 H new ATOM 0 HD1 HIS A 14 1.890 3.075 17.444 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.245 -0.467 15.663 1.00 0.00 H new ATOM 0 HE1 HIS A 14 4.422 3.359 16.893 1.00 0.00 H new ATOM 169 N HIS A 15 -1.016 -2.238 17.264 1.00 0.00 N ATOM 170 CA HIS A 15 -2.338 -2.854 17.273 1.00 0.00 C ATOM 171 C HIS A 15 -3.380 -1.914 16.675 1.00 0.00 C ATOM 172 O HIS A 15 -4.544 -1.930 17.072 1.00 0.00 O ATOM 173 CB HIS A 15 -2.737 -3.235 18.699 1.00 0.00 C ATOM 174 CG HIS A 15 -1.598 -3.756 19.520 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.976 -3.013 20.501 1.00 0.00 N ATOM 176 CD2 HIS A 15 -0.971 -4.955 19.504 1.00 0.00 C ATOM 177 CE1 HIS A 15 -0.013 -3.732 21.051 1.00 0.00 C ATOM 178 NE2 HIS A 15 0.010 -4.915 20.464 1.00 0.00 N ATOM 0 H HIS A 15 -0.317 -2.748 16.724 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.295 -3.756 16.662 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.162 -2.362 19.194 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.521 -3.991 18.659 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.200 -5.789 18.856 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.643 -3.408 21.845 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.652 -5.675 20.687 1.00 0.00 H new ATOM 186 N GLU A 16 -2.952 -1.095 15.718 1.00 0.00 N ATOM 187 CA GLU A 16 -3.848 -0.147 15.067 1.00 0.00 C ATOM 188 C GLU A 16 -4.031 -0.496 13.593 1.00 0.00 C ATOM 189 O GLU A 16 -3.093 -0.929 12.926 1.00 0.00 O ATOM 190 CB GLU A 16 -3.306 1.277 15.202 1.00 0.00 C ATOM 191 CG GLU A 16 -3.442 1.850 16.603 1.00 0.00 C ATOM 192 CD GLU A 16 -4.888 2.061 17.009 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.552 2.931 16.409 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.354 1.355 17.928 1.00 0.00 O ATOM 0 H GLU A 16 -1.991 -1.070 15.377 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.818 -0.206 15.560 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.254 1.285 14.916 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.832 1.925 14.501 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.963 1.177 17.315 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.911 2.801 16.656 1.00 0.00 H new ATOM 201 N ALA A 17 -5.248 -0.304 13.093 1.00 0.00 N ATOM 202 CA ALA A 17 -5.554 -0.597 11.698 1.00 0.00 C ATOM 203 C ALA A 17 -4.406 -0.182 10.785 1.00 0.00 C ATOM 204 O ALA A 17 -4.024 0.988 10.743 1.00 0.00 O ATOM 205 CB ALA A 17 -6.840 0.103 11.283 1.00 0.00 C ATOM 0 H ALA A 17 -6.037 0.053 13.633 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.690 -1.674 11.600 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.057 -0.124 10.239 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.662 -0.245 11.909 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.723 1.180 11.403 1.00 0.00 H new ATOM 211 N LEU A 18 -3.858 -1.148 10.055 1.00 0.00 N ATOM 212 CA LEU A 18 -2.751 -0.883 9.142 1.00 0.00 C ATOM 213 C LEU A 18 -3.258 -0.302 7.826 1.00 0.00 C ATOM 214 O LEU A 18 -3.884 -1.000 7.028 1.00 0.00 O ATOM 215 CB LEU A 18 -1.965 -2.168 8.876 1.00 0.00 C ATOM 216 CG LEU A 18 -1.461 -2.915 10.112 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.860 -4.255 9.718 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.443 -2.072 10.866 1.00 0.00 C ATOM 0 H LEU A 18 -4.162 -2.121 10.078 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.092 -0.152 9.611 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.597 -2.844 8.300 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.107 -1.922 8.250 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.309 -3.101 10.772 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.507 -4.772 10.610 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.618 -4.862 9.223 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.024 -4.093 9.038 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.095 -2.619 11.742 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.403 -1.855 10.214 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.907 -1.138 11.182 1.00 0.00 H new ATOM 230 N SER A 19 -2.982 0.979 7.605 1.00 0.00 N ATOM 231 CA SER A 19 -3.412 1.655 6.387 1.00 0.00 C ATOM 232 C SER A 19 -2.210 2.143 5.584 1.00 0.00 C ATOM 233 O SER A 19 -2.308 3.103 4.818 1.00 0.00 O ATOM 234 CB SER A 19 -4.325 2.834 6.727 1.00 0.00 C ATOM 235 OG SER A 19 -5.255 3.075 5.685 1.00 0.00 O ATOM 0 H SER A 19 -2.462 1.570 8.254 1.00 0.00 H new ATOM 0 HA SER A 19 -3.967 0.939 5.780 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.859 2.629 7.655 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.723 3.727 6.896 1.00 0.00 H new ATOM 0 HG SER A 19 -5.828 3.832 5.927 1.00 0.00 H new ATOM 241 N LEU A 20 -1.075 1.476 5.765 1.00 0.00 N ATOM 242 CA LEU A 20 0.148 1.840 5.058 1.00 0.00 C ATOM 243 C LEU A 20 1.022 0.614 4.813 1.00 0.00 C ATOM 244 O LEU A 20 0.805 -0.443 5.405 1.00 0.00 O ATOM 245 CB LEU A 20 0.929 2.886 5.855 1.00 0.00 C ATOM 246 CG LEU A 20 0.311 4.284 5.915 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.163 5.208 6.771 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.146 4.854 4.513 1.00 0.00 C ATOM 0 H LEU A 20 -0.976 0.680 6.395 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.132 2.262 4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.051 2.520 6.875 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.927 2.970 5.425 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.675 4.206 6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.708 6.198 6.802 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.230 4.808 7.783 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.163 5.282 6.343 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.295 5.849 4.574 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.121 4.918 4.029 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.506 4.203 3.930 1.00 0.00 H new ATOM 260 N PHE A 21 2.011 0.764 3.939 1.00 0.00 N ATOM 261 CA PHE A 21 2.919 -0.331 3.617 1.00 0.00 C ATOM 262 C PHE A 21 4.289 0.202 3.208 1.00 0.00 C ATOM 263 O PHE A 21 4.401 1.042 2.315 1.00 0.00 O ATOM 264 CB PHE A 21 2.337 -1.190 2.492 1.00 0.00 C ATOM 265 CG PHE A 21 3.304 -2.204 1.952 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.392 -3.467 2.516 1.00 0.00 C ATOM 267 CD2 PHE A 21 4.125 -1.895 0.879 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.280 -4.403 2.020 1.00 0.00 C ATOM 269 CE2 PHE A 21 5.015 -2.827 0.380 1.00 0.00 C ATOM 270 CZ PHE A 21 5.094 -4.082 0.951 1.00 0.00 C ATOM 0 H PHE A 21 2.204 1.633 3.441 1.00 0.00 H new ATOM 0 HA PHE A 21 3.039 -0.946 4.509 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.450 -1.706 2.861 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.013 -0.540 1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.759 -3.723 3.353 1.00 0.00 H new ATOM 0 HD2 PHE A 21 4.069 -0.915 0.428 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.337 -5.384 2.468 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.649 -2.574 -0.457 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.790 -4.811 0.563 1.00 0.00 H new ATOM 280 N CYS A 22 5.331 -0.293 3.869 1.00 0.00 N ATOM 281 CA CYS A 22 6.694 0.132 3.577 1.00 0.00 C ATOM 282 C CYS A 22 7.303 -0.719 2.466 1.00 0.00 C ATOM 283 O CYS A 22 7.424 -1.937 2.598 1.00 0.00 O ATOM 284 CB CYS A 22 7.559 0.041 4.836 1.00 0.00 C ATOM 285 SG CYS A 22 9.234 0.732 4.639 1.00 0.00 S ATOM 0 H CYS A 22 5.256 -0.989 4.611 1.00 0.00 H new ATOM 0 HA CYS A 22 6.661 1.168 3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.055 0.564 5.649 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.641 -1.005 5.133 1.00 0.00 H new ATOM 0 HG CYS A 22 10.085 0.002 5.298 1.00 0.00 H new ATOM 290 N TYR A 23 7.685 -0.068 1.373 1.00 0.00 N ATOM 291 CA TYR A 23 8.279 -0.764 0.237 1.00 0.00 C ATOM 292 C TYR A 23 9.628 -1.367 0.614 1.00 0.00 C ATOM 293 O TYR A 23 9.794 -2.587 0.622 1.00 0.00 O ATOM 294 CB TYR A 23 8.448 0.194 -0.943 1.00 0.00 C ATOM 295 CG TYR A 23 7.269 0.202 -1.890 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.997 -0.893 -2.701 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.428 1.305 -1.974 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.921 -0.889 -3.568 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.349 1.316 -2.837 1.00 0.00 C ATOM 300 CZ TYR A 23 5.100 0.217 -3.632 1.00 0.00 C ATOM 301 OH TYR A 23 4.027 0.225 -4.493 1.00 0.00 O ATOM 0 H TYR A 23 7.594 0.940 1.249 1.00 0.00 H new ATOM 0 HA TYR A 23 7.608 -1.572 -0.053 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.604 1.203 -0.561 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.346 -0.080 -1.497 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.637 -1.762 -2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.621 2.168 -1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.724 -1.748 -4.192 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.704 2.181 -2.889 1.00 0.00 H new ATOM 0 HH TYR A 23 3.551 1.078 -4.414 1.00 0.00 H new ATOM 311 N GLU A 24 10.589 -0.503 0.926 1.00 0.00 N ATOM 312 CA GLU A 24 11.925 -0.951 1.304 1.00 0.00 C ATOM 313 C GLU A 24 11.857 -2.242 2.115 1.00 0.00 C ATOM 314 O GLU A 24 12.410 -3.267 1.717 1.00 0.00 O ATOM 315 CB GLU A 24 12.641 0.134 2.111 1.00 0.00 C ATOM 316 CG GLU A 24 13.392 1.136 1.251 1.00 0.00 C ATOM 317 CD GLU A 24 14.640 0.547 0.623 1.00 0.00 C ATOM 318 OE1 GLU A 24 15.380 -0.167 1.332 1.00 0.00 O ATOM 319 OE2 GLU A 24 14.878 0.799 -0.577 1.00 0.00 O ATOM 0 H GLU A 24 10.468 0.510 0.925 1.00 0.00 H new ATOM 0 HA GLU A 24 12.487 -1.145 0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.909 0.666 2.718 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.342 -0.339 2.799 1.00 0.00 H new ATOM 0 HG2 GLU A 24 12.732 1.501 0.464 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.668 1.997 1.860 1.00 0.00 H new ATOM 326 N ASP A 25 11.176 -2.183 3.254 1.00 0.00 N ATOM 327 CA ASP A 25 11.035 -3.346 4.122 1.00 0.00 C ATOM 328 C ASP A 25 10.093 -4.375 3.503 1.00 0.00 C ATOM 329 O ASP A 25 10.223 -5.574 3.747 1.00 0.00 O ATOM 330 CB ASP A 25 10.516 -2.924 5.497 1.00 0.00 C ATOM 331 CG ASP A 25 11.378 -1.854 6.138 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.582 -2.111 6.347 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.849 -0.761 6.431 1.00 0.00 O ATOM 0 H ASP A 25 10.713 -1.342 3.598 1.00 0.00 H new ATOM 0 HA ASP A 25 12.018 -3.803 4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.495 -2.554 5.399 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.478 -3.795 6.151 1.00 0.00 H new ATOM 338 N GLN A 26 9.146 -3.896 2.702 1.00 0.00 N ATOM 339 CA GLN A 26 8.182 -4.774 2.050 1.00 0.00 C ATOM 340 C GLN A 26 7.206 -5.360 3.065 1.00 0.00 C ATOM 341 O GLN A 26 6.730 -6.483 2.905 1.00 0.00 O ATOM 342 CB GLN A 26 8.905 -5.901 1.311 1.00 0.00 C ATOM 343 CG GLN A 26 8.167 -6.391 0.076 1.00 0.00 C ATOM 344 CD GLN A 26 7.958 -5.296 -0.951 1.00 0.00 C ATOM 345 OE1 GLN A 26 8.982 -4.477 -1.162 1.00 0.00 O flip ATOM 346 NE2 GLN A 26 6.887 -5.185 -1.549 1.00 0.00 N flip ATOM 0 H GLN A 26 9.026 -2.906 2.489 1.00 0.00 H new ATOM 0 HA GLN A 26 7.617 -4.181 1.331 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.896 -5.555 1.018 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.049 -6.738 1.994 1.00 0.00 H new ATOM 0 HG2 GLN A 26 8.728 -7.208 -0.378 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.199 -6.796 0.372 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.126 -5.836 -1.357 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.761 -4.442 -2.237 1.00 0.00 H new ATOM 355 N GLU A 27 6.914 -4.592 4.110 1.00 0.00 N ATOM 356 CA GLU A 27 5.995 -5.036 5.152 1.00 0.00 C ATOM 357 C GLU A 27 4.930 -3.979 5.425 1.00 0.00 C ATOM 358 O GLU A 27 5.127 -2.797 5.143 1.00 0.00 O ATOM 359 CB GLU A 27 6.762 -5.349 6.439 1.00 0.00 C ATOM 360 CG GLU A 27 7.433 -4.135 7.058 1.00 0.00 C ATOM 361 CD GLU A 27 8.658 -4.499 7.875 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.267 -5.552 7.593 1.00 0.00 O ATOM 363 OE2 GLU A 27 9.006 -3.731 8.796 1.00 0.00 O ATOM 0 H GLU A 27 7.300 -3.660 4.258 1.00 0.00 H new ATOM 0 HA GLU A 27 5.500 -5.942 4.803 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.075 -5.783 7.165 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.520 -6.103 6.226 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.721 -3.441 6.268 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.718 -3.614 7.695 1.00 0.00 H new ATOM 370 N ALA A 28 3.801 -4.413 5.976 1.00 0.00 N ATOM 371 CA ALA A 28 2.705 -3.505 6.290 1.00 0.00 C ATOM 372 C ALA A 28 2.881 -2.889 7.674 1.00 0.00 C ATOM 373 O ALA A 28 3.154 -3.592 8.647 1.00 0.00 O ATOM 374 CB ALA A 28 1.373 -4.234 6.200 1.00 0.00 C ATOM 0 H ALA A 28 3.622 -5.388 6.214 1.00 0.00 H new ATOM 0 HA ALA A 28 2.715 -2.697 5.558 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.564 -3.544 6.437 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.237 -4.620 5.190 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.363 -5.062 6.909 1.00 0.00 H new ATOM 380 N VAL A 29 2.724 -1.572 7.755 1.00 0.00 N ATOM 381 CA VAL A 29 2.865 -0.861 9.020 1.00 0.00 C ATOM 382 C VAL A 29 1.671 0.052 9.274 1.00 0.00 C ATOM 383 O VAL A 29 0.903 0.356 8.361 1.00 0.00 O ATOM 384 CB VAL A 29 4.156 -0.021 9.052 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.379 -0.917 8.929 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.137 1.024 7.947 1.00 0.00 C ATOM 0 H VAL A 29 2.499 -0.975 6.959 1.00 0.00 H new ATOM 0 HA VAL A 29 2.913 -1.617 9.804 1.00 0.00 H new ATOM 0 HB VAL A 29 4.210 0.496 10.010 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.281 -0.306 8.953 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.397 -1.624 9.758 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.336 -1.464 7.987 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.056 1.609 7.984 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.060 0.529 6.979 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.281 1.684 8.085 1.00 0.00 H new ATOM 396 N CYS A 30 1.520 0.487 10.521 1.00 0.00 N ATOM 397 CA CYS A 30 0.420 1.366 10.896 1.00 0.00 C ATOM 398 C CYS A 30 0.778 2.827 10.640 1.00 0.00 C ATOM 399 O CYS A 30 1.846 3.131 10.105 1.00 0.00 O ATOM 400 CB CYS A 30 0.062 1.169 12.371 1.00 0.00 C ATOM 401 SG CYS A 30 1.374 1.676 13.528 1.00 0.00 S ATOM 0 H CYS A 30 2.146 0.244 11.289 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.442 1.109 10.281 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.842 1.735 12.593 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.171 0.118 12.540 1.00 0.00 H new ATOM 0 HG CYS A 30 2.522 1.241 13.100 1.00 0.00 H new ATOM 406 N LEU A 31 -0.119 3.727 11.025 1.00 0.00 N ATOM 407 CA LEU A 31 0.102 5.157 10.838 1.00 0.00 C ATOM 408 C LEU A 31 1.278 5.641 11.680 1.00 0.00 C ATOM 409 O LEU A 31 2.251 6.181 11.153 1.00 0.00 O ATOM 410 CB LEU A 31 -1.160 5.940 11.205 1.00 0.00 C ATOM 411 CG LEU A 31 -1.123 7.443 10.922 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.524 7.969 10.650 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.487 8.189 12.085 1.00 0.00 C ATOM 0 H LEU A 31 -1.007 3.492 11.469 1.00 0.00 H new ATOM 0 HA LEU A 31 0.336 5.329 9.788 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -2.002 5.509 10.663 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.357 5.795 12.267 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.515 7.612 10.033 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.478 9.040 10.451 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.943 7.456 9.784 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.156 7.788 11.520 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.469 9.257 11.866 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.068 8.014 12.991 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.532 7.832 12.233 1.00 0.00 H new ATOM 425 N ILE A 32 1.181 5.443 12.991 1.00 0.00 N ATOM 426 CA ILE A 32 2.238 5.856 13.905 1.00 0.00 C ATOM 427 C ILE A 32 3.608 5.425 13.393 1.00 0.00 C ATOM 428 O ILE A 32 4.555 6.212 13.381 1.00 0.00 O ATOM 429 CB ILE A 32 2.023 5.274 15.315 1.00 0.00 C ATOM 430 CG1 ILE A 32 0.678 5.733 15.880 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.161 5.686 16.237 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.475 4.829 15.507 1.00 0.00 C ATOM 0 H ILE A 32 0.381 4.999 13.443 1.00 0.00 H new ATOM 0 HA ILE A 32 2.199 6.944 13.960 1.00 0.00 H new ATOM 0 HB ILE A 32 2.014 4.186 15.246 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.749 5.788 16.966 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.468 6.741 15.523 1.00 0.00 H new ATOM 0 HG21 ILE A 32 2.995 5.267 17.230 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.105 5.313 15.839 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.200 6.773 16.304 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.396 5.216 15.942 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.573 4.793 14.422 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.288 3.825 15.888 1.00 0.00 H new ATOM 444 N CYS A 33 3.707 4.170 12.968 1.00 0.00 N ATOM 445 CA CYS A 33 4.960 3.632 12.452 1.00 0.00 C ATOM 446 C CYS A 33 5.528 4.531 11.358 1.00 0.00 C ATOM 447 O CYS A 33 6.687 4.941 11.417 1.00 0.00 O ATOM 448 CB CYS A 33 4.747 2.219 11.907 1.00 0.00 C ATOM 449 SG CYS A 33 4.967 0.902 13.147 1.00 0.00 S ATOM 0 H CYS A 33 2.933 3.506 12.971 1.00 0.00 H new ATOM 0 HA CYS A 33 5.675 3.593 13.274 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.741 2.149 11.493 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.443 2.049 11.085 1.00 0.00 H new ATOM 0 HG CYS A 33 4.777 1.390 14.337 1.00 0.00 H new ATOM 454 N ALA A 34 4.703 4.834 10.361 1.00 0.00 N ATOM 455 CA ALA A 34 5.122 5.686 9.255 1.00 0.00 C ATOM 456 C ALA A 34 6.098 6.758 9.727 1.00 0.00 C ATOM 457 O ALA A 34 7.218 6.856 9.223 1.00 0.00 O ATOM 458 CB ALA A 34 3.910 6.327 8.595 1.00 0.00 C ATOM 0 H ALA A 34 3.741 4.502 10.297 1.00 0.00 H new ATOM 0 HA ALA A 34 5.634 5.063 8.522 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.237 6.961 7.771 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.249 5.549 8.214 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.374 6.932 9.327 1.00 0.00 H new ATOM 464 N ILE A 35 5.668 7.559 10.695 1.00 0.00 N ATOM 465 CA ILE A 35 6.505 8.623 11.234 1.00 0.00 C ATOM 466 C ILE A 35 7.974 8.216 11.242 1.00 0.00 C ATOM 467 O ILE A 35 8.811 8.860 10.610 1.00 0.00 O ATOM 468 CB ILE A 35 6.081 9.003 12.665 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.620 9.457 12.685 1.00 0.00 C ATOM 470 CG2 ILE A 35 6.988 10.094 13.215 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.222 10.158 13.965 1.00 0.00 C ATOM 0 H ILE A 35 4.744 7.491 11.122 1.00 0.00 H new ATOM 0 HA ILE A 35 6.374 9.488 10.584 1.00 0.00 H new ATOM 0 HB ILE A 35 6.177 8.123 13.301 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.445 10.127 11.844 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.976 8.589 12.540 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.675 10.351 14.227 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.018 9.736 13.233 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.922 10.977 12.579 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.174 10.452 13.908 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.365 9.483 14.809 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.840 11.045 14.101 1.00 0.00 H new ATOM 483 N SER A 36 8.281 7.141 11.961 1.00 0.00 N ATOM 484 CA SER A 36 9.650 6.648 12.053 1.00 0.00 C ATOM 485 C SER A 36 10.231 6.394 10.665 1.00 0.00 C ATOM 486 O SER A 36 11.263 6.957 10.299 1.00 0.00 O ATOM 487 CB SER A 36 9.697 5.362 12.881 1.00 0.00 C ATOM 488 OG SER A 36 9.122 5.558 14.161 1.00 0.00 O ATOM 0 H SER A 36 7.600 6.595 12.488 1.00 0.00 H new ATOM 0 HA SER A 36 10.252 7.411 12.546 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.164 4.569 12.357 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.731 5.033 12.990 1.00 0.00 H new ATOM 0 HG SER A 36 9.163 4.721 14.670 1.00 0.00 H new ATOM 494 N HIS A 37 9.560 5.543 9.896 1.00 0.00 N ATOM 495 CA HIS A 37 10.008 5.214 8.548 1.00 0.00 C ATOM 496 C HIS A 37 10.224 6.479 7.723 1.00 0.00 C ATOM 497 O HIS A 37 11.353 6.808 7.355 1.00 0.00 O ATOM 498 CB HIS A 37 8.988 4.309 7.855 1.00 0.00 C ATOM 499 CG HIS A 37 8.871 2.952 8.479 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.111 1.783 7.788 1.00 0.00 N ATOM 501 CD2 HIS A 37 8.539 2.582 9.738 1.00 0.00 C ATOM 502 CE1 HIS A 37 8.929 0.752 8.595 1.00 0.00 C ATOM 503 NE2 HIS A 37 8.582 1.210 9.784 1.00 0.00 N ATOM 0 H HIS A 37 8.704 5.069 10.183 1.00 0.00 H new ATOM 0 HA HIS A 37 10.958 4.685 8.627 1.00 0.00 H new ATOM 0 HB2 HIS A 37 8.012 4.794 7.874 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.267 4.196 6.808 1.00 0.00 H new ATOM 0 HD1 HIS A 37 9.386 1.723 6.808 1.00 0.00 H new ATOM 0 HD2 HIS A 37 8.287 3.243 10.554 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.044 -0.288 8.327 1.00 0.00 H new ATOM 511 N THR A 38 9.136 7.186 7.436 1.00 0.00 N ATOM 512 CA THR A 38 9.206 8.414 6.654 1.00 0.00 C ATOM 513 C THR A 38 10.395 9.269 7.079 1.00 0.00 C ATOM 514 O THR A 38 10.922 10.053 6.289 1.00 0.00 O ATOM 515 CB THR A 38 7.916 9.244 6.794 1.00 0.00 C ATOM 516 OG1 THR A 38 7.652 9.511 8.175 1.00 0.00 O ATOM 517 CG2 THR A 38 6.733 8.512 6.178 1.00 0.00 C ATOM 0 H THR A 38 8.195 6.929 7.734 1.00 0.00 H new ATOM 0 HA THR A 38 9.328 8.118 5.612 1.00 0.00 H new ATOM 0 HB THR A 38 8.057 10.186 6.264 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.469 8.669 8.642 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.833 9.117 6.289 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.925 8.337 5.119 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.593 7.557 6.684 1.00 0.00 H new ATOM 525 N HIS A 39 10.813 9.112 8.331 1.00 0.00 N ATOM 526 CA HIS A 39 11.942 9.870 8.860 1.00 0.00 C ATOM 527 C HIS A 39 13.265 9.217 8.470 1.00 0.00 C ATOM 528 O HIS A 39 14.254 9.903 8.211 1.00 0.00 O ATOM 529 CB HIS A 39 11.842 9.978 10.382 1.00 0.00 C ATOM 530 CG HIS A 39 12.681 11.075 10.961 1.00 0.00 C ATOM 531 ND1 HIS A 39 12.152 12.128 11.679 1.00 0.00 N ATOM 532 CD2 HIS A 39 14.018 11.280 10.926 1.00 0.00 C ATOM 533 CE1 HIS A 39 13.129 12.932 12.059 1.00 0.00 C ATOM 534 NE2 HIS A 39 14.271 12.440 11.616 1.00 0.00 N ATOM 0 H HIS A 39 10.388 8.468 8.998 1.00 0.00 H new ATOM 0 HA HIS A 39 11.910 10.871 8.429 1.00 0.00 H new ATOM 0 HB2 HIS A 39 10.801 10.144 10.659 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.143 9.029 10.826 1.00 0.00 H new ATOM 0 HD2 HIS A 39 14.750 10.649 10.445 1.00 0.00 H new ATOM 0 HE1 HIS A 39 13.013 13.838 12.635 1.00 0.00 H new ATOM 0 HE2 HIS A 39 15.192 12.854 11.762 1.00 0.00 H new ATOM 542 N ARG A 40 13.275 7.889 8.432 1.00 0.00 N ATOM 543 CA ARG A 40 14.477 7.144 8.076 1.00 0.00 C ATOM 544 C ARG A 40 14.628 7.048 6.561 1.00 0.00 C ATOM 545 O ARG A 40 15.421 6.255 6.055 1.00 0.00 O ATOM 546 CB ARG A 40 14.433 5.741 8.684 1.00 0.00 C ATOM 547 CG ARG A 40 14.501 5.733 10.203 1.00 0.00 C ATOM 548 CD ARG A 40 15.938 5.658 10.695 1.00 0.00 C ATOM 549 NE ARG A 40 16.583 6.968 10.706 1.00 0.00 N ATOM 550 CZ ARG A 40 17.729 7.218 11.328 1.00 0.00 C ATOM 551 NH1 ARG A 40 18.355 6.251 11.986 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.253 8.436 11.292 1.00 0.00 N ATOM 0 H ARG A 40 12.465 7.307 8.643 1.00 0.00 H new ATOM 0 HA ARG A 40 15.338 7.679 8.477 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.515 5.246 8.367 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.264 5.157 8.288 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.028 6.633 10.594 1.00 0.00 H new ATOM 0 HG3 ARG A 40 13.938 4.883 10.589 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.955 5.237 11.700 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.505 4.981 10.056 1.00 0.00 H new ATOM 0 HE ARG A 40 16.128 7.733 10.208 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.956 5.313 12.015 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.235 6.446 12.463 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.775 9.182 10.786 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.133 8.627 11.770 1.00 0.00 H new ATOM 566 N ALA A 41 13.862 7.862 5.842 1.00 0.00 N ATOM 567 CA ALA A 41 13.912 7.870 4.385 1.00 0.00 C ATOM 568 C ALA A 41 13.376 6.564 3.810 1.00 0.00 C ATOM 569 O ALA A 41 13.953 6.000 2.880 1.00 0.00 O ATOM 570 CB ALA A 41 15.335 8.115 3.907 1.00 0.00 C ATOM 0 H ALA A 41 13.199 8.525 6.245 1.00 0.00 H new ATOM 0 HA ALA A 41 13.276 8.681 4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.357 8.118 2.817 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.683 9.078 4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.986 7.324 4.281 1.00 0.00 H new ATOM 576 N HIS A 42 12.269 6.086 4.371 1.00 0.00 N ATOM 577 CA HIS A 42 11.655 4.845 3.913 1.00 0.00 C ATOM 578 C HIS A 42 10.381 5.128 3.122 1.00 0.00 C ATOM 579 O HIS A 42 9.534 5.914 3.548 1.00 0.00 O ATOM 580 CB HIS A 42 11.339 3.938 5.103 1.00 0.00 C ATOM 581 CG HIS A 42 12.458 3.009 5.461 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.299 1.930 6.305 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.757 3.000 5.083 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.453 1.299 6.432 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.354 1.928 5.700 1.00 0.00 N ATOM 0 H HIS A 42 11.780 6.539 5.143 1.00 0.00 H new ATOM 0 HA HIS A 42 12.364 4.339 3.258 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.101 4.557 5.968 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.449 3.351 4.876 1.00 0.00 H new ATOM 0 HD1 HIS A 42 11.427 1.661 6.760 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.236 3.705 4.419 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.629 0.419 7.032 1.00 0.00 H new ATOM 593 N THR A 43 10.252 4.482 1.967 1.00 0.00 N ATOM 594 CA THR A 43 9.083 4.666 1.116 1.00 0.00 C ATOM 595 C THR A 43 7.848 4.018 1.730 1.00 0.00 C ATOM 596 O THR A 43 7.853 2.830 2.052 1.00 0.00 O ATOM 597 CB THR A 43 9.313 4.077 -0.289 1.00 0.00 C ATOM 598 OG1 THR A 43 10.492 4.643 -0.871 1.00 0.00 O ATOM 599 CG2 THR A 43 8.117 4.344 -1.190 1.00 0.00 C ATOM 0 H THR A 43 10.942 3.827 1.600 1.00 0.00 H new ATOM 0 HA THR A 43 8.921 5.740 1.030 1.00 0.00 H new ATOM 0 HB THR A 43 9.440 2.999 -0.191 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.632 4.262 -1.763 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.303 3.919 -2.176 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.227 3.885 -0.759 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.963 5.419 -1.281 1.00 0.00 H new ATOM 607 N VAL A 44 6.790 4.806 1.891 1.00 0.00 N ATOM 608 CA VAL A 44 5.546 4.308 2.466 1.00 0.00 C ATOM 609 C VAL A 44 4.337 4.844 1.707 1.00 0.00 C ATOM 610 O VAL A 44 4.206 6.049 1.496 1.00 0.00 O ATOM 611 CB VAL A 44 5.419 4.697 3.951 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.164 4.088 4.557 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.657 4.264 4.722 1.00 0.00 C ATOM 0 H VAL A 44 6.769 5.792 1.631 1.00 0.00 H new ATOM 0 HA VAL A 44 5.571 3.221 2.383 1.00 0.00 H new ATOM 0 HB VAL A 44 5.337 5.782 4.019 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.091 4.374 5.606 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.288 4.451 4.020 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.213 3.002 4.479 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.551 4.547 5.769 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.772 3.183 4.648 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.536 4.752 4.302 1.00 0.00 H new ATOM 623 N VAL A 45 3.453 3.938 1.298 1.00 0.00 N ATOM 624 CA VAL A 45 2.253 4.319 0.563 1.00 0.00 C ATOM 625 C VAL A 45 1.012 3.664 1.161 1.00 0.00 C ATOM 626 O VAL A 45 1.067 2.572 1.726 1.00 0.00 O ATOM 627 CB VAL A 45 2.359 3.931 -0.924 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.613 4.528 -1.543 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.344 2.418 -1.082 1.00 0.00 C ATOM 0 H VAL A 45 3.546 2.936 1.463 1.00 0.00 H new ATOM 0 HA VAL A 45 2.163 5.402 0.642 1.00 0.00 H new ATOM 0 HB VAL A 45 1.495 4.336 -1.450 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.671 4.243 -2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.576 5.614 -1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.492 4.155 -1.017 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.420 2.162 -2.139 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.188 1.987 -0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.414 2.019 -0.678 1.00 0.00 H new ATOM 639 N PRO A 46 -0.136 4.346 1.033 1.00 0.00 N ATOM 640 CA PRO A 46 -1.413 3.850 1.553 1.00 0.00 C ATOM 641 C PRO A 46 -1.928 2.645 0.773 1.00 0.00 C ATOM 642 O PRO A 46 -1.873 2.620 -0.457 1.00 0.00 O ATOM 643 CB PRO A 46 -2.356 5.043 1.378 1.00 0.00 C ATOM 644 CG PRO A 46 -1.764 5.831 0.260 1.00 0.00 C ATOM 645 CD PRO A 46 -0.275 5.654 0.371 1.00 0.00 C ATOM 0 HA PRO A 46 -1.327 3.506 2.584 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.368 4.716 1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.419 5.636 2.291 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.128 5.475 -0.704 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.039 6.883 0.336 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.205 5.662 -0.608 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.182 6.452 0.957 1.00 0.00 H new ATOM 653 N LEU A 47 -2.428 1.649 1.495 1.00 0.00 N ATOM 654 CA LEU A 47 -2.954 0.440 0.870 1.00 0.00 C ATOM 655 C LEU A 47 -4.328 0.696 0.259 1.00 0.00 C ATOM 656 O LEU A 47 -4.511 0.582 -0.953 1.00 0.00 O ATOM 657 CB LEU A 47 -3.042 -0.692 1.896 1.00 0.00 C ATOM 658 CG LEU A 47 -1.792 -1.558 2.049 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.770 -0.868 2.940 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.155 -2.925 2.610 1.00 0.00 C ATOM 0 H LEU A 47 -2.481 1.654 2.514 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.271 0.147 0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.280 -0.258 2.867 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.876 -1.338 1.623 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.348 -1.698 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.113 -1.499 3.037 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.486 0.087 2.497 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.203 -0.696 3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.253 -3.528 2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.623 -2.805 3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.849 -3.423 1.934 1.00 0.00 H new