USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 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 36 SER OG : rot -86:sc= 1.73 USER MOD Set 1.2: A 38 THR OG1 : rot 84:sc= 1.84 USER MOD Set 2.1: A 11 CYS SG : rot -158:sc= -0.0613 USER MOD Set 2.2: A 14 HIS : no HD1:sc= 0.486 K(o=1.3,f=-4.7!) USER MOD Set 2.3: A 30 CYS SG : rot -56:sc= 0.403 USER MOD Set 2.4: A 33 CYS SG : rot 180:sc= 0.43 USER MOD Set 3.1: A 22 CYS SG : rot 143:sc= -0.993 USER MOD Set 3.2: A 39 HIS : no HD1:sc= -2.71! C(o=-3.7!,f=-6.3!) USER MOD Set 3.3: A 42 HIS : no HD1:sc= 0 X(o=-3.7,f=-3.9) USER MOD Single : A 9 SER OG : rot 35:sc= 0.0281 USER MOD Single : A 13 GLN : amide:sc=-0.000829 K(o=-0.00083,f=-0.58) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.01) 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= -1.08 F(o=-1.6,f=-1.1) USER MOD Single : A 37 HIS : no HD1:sc= -1.62 X(o=-1.6,f=-1.7) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N SER A 9 -4.264 -7.113 -3.868 1.00 0.00 N ATOM 82 CA SER A 9 -2.890 -6.657 -3.699 1.00 0.00 C ATOM 83 C SER A 9 -2.818 -5.511 -2.694 1.00 0.00 C ATOM 84 O SER A 9 -3.575 -4.543 -2.784 1.00 0.00 O ATOM 85 CB SER A 9 -2.309 -6.211 -5.042 1.00 0.00 C ATOM 86 OG SER A 9 -2.243 -7.293 -5.954 1.00 0.00 O ATOM 0 HA SER A 9 -2.301 -7.490 -3.316 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.924 -5.415 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.312 -5.797 -4.891 1.00 0.00 H new ATOM 0 HG SER A 9 -3.008 -7.889 -5.811 1.00 0.00 H new ATOM 92 N LEU A 10 -1.903 -5.627 -1.738 1.00 0.00 N ATOM 93 CA LEU A 10 -1.730 -4.601 -0.716 1.00 0.00 C ATOM 94 C LEU A 10 -0.261 -4.454 -0.334 1.00 0.00 C ATOM 95 O LEU A 10 0.479 -5.437 -0.281 1.00 0.00 O ATOM 96 CB LEU A 10 -2.559 -4.944 0.523 1.00 0.00 C ATOM 97 CG LEU A 10 -4.058 -5.143 0.294 1.00 0.00 C ATOM 98 CD1 LEU A 10 -4.668 -5.952 1.428 1.00 0.00 C ATOM 99 CD2 LEU A 10 -4.760 -3.800 0.157 1.00 0.00 C ATOM 0 H LEU A 10 -1.269 -6.421 -1.649 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.076 -3.652 -1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.155 -5.855 0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.426 -4.148 1.256 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.194 -5.697 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.735 -6.084 1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.186 -6.928 1.479 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.521 -5.425 2.371 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.826 -3.961 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.616 -3.219 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.342 -3.256 -0.690 1.00 0.00 H new ATOM 111 N CYS A 11 0.155 -3.221 -0.066 1.00 0.00 N ATOM 112 CA CYS A 11 1.536 -2.945 0.313 1.00 0.00 C ATOM 113 C CYS A 11 1.953 -3.798 1.507 1.00 0.00 C ATOM 114 O CYS A 11 1.231 -3.921 2.497 1.00 0.00 O ATOM 115 CB CYS A 11 1.708 -1.462 0.647 1.00 0.00 C ATOM 116 SG CYS A 11 3.444 -0.923 0.769 1.00 0.00 S ATOM 0 H CYS A 11 -0.444 -2.397 -0.104 1.00 0.00 H new ATOM 0 HA CYS A 11 2.176 -3.197 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.207 -0.868 -0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.207 -1.253 1.592 1.00 0.00 H new ATOM 0 HG CYS A 11 3.512 0.165 1.478 1.00 0.00 H new ATOM 121 N PRO A 12 3.147 -4.403 1.413 1.00 0.00 N ATOM 122 CA PRO A 12 3.688 -5.255 2.477 1.00 0.00 C ATOM 123 C PRO A 12 4.080 -4.457 3.716 1.00 0.00 C ATOM 124 O PRO A 12 4.507 -5.025 4.720 1.00 0.00 O ATOM 125 CB PRO A 12 4.926 -5.883 1.832 1.00 0.00 C ATOM 126 CG PRO A 12 5.333 -4.917 0.773 1.00 0.00 C ATOM 127 CD PRO A 12 4.060 -4.301 0.263 1.00 0.00 C ATOM 0 HA PRO A 12 2.957 -5.983 2.828 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.722 -6.028 2.562 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.699 -6.862 1.409 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.001 -4.156 1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.871 -5.422 -0.029 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.209 -3.265 -0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.674 -4.836 -0.605 1.00 0.00 H new ATOM 135 N GLN A 13 3.930 -3.138 3.637 1.00 0.00 N ATOM 136 CA GLN A 13 4.269 -2.264 4.753 1.00 0.00 C ATOM 137 C GLN A 13 3.102 -1.344 5.097 1.00 0.00 C ATOM 138 O GLN A 13 2.865 -1.035 6.265 1.00 0.00 O ATOM 139 CB GLN A 13 5.508 -1.432 4.419 1.00 0.00 C ATOM 140 CG GLN A 13 6.783 -2.254 4.315 1.00 0.00 C ATOM 141 CD GLN A 13 8.028 -1.437 4.598 1.00 0.00 C ATOM 142 OE1 GLN A 13 8.013 -0.209 4.508 1.00 0.00 O ATOM 143 NE2 GLN A 13 9.116 -2.116 4.943 1.00 0.00 N ATOM 0 H GLN A 13 3.576 -2.652 2.813 1.00 0.00 H new ATOM 0 HA GLN A 13 4.483 -2.889 5.620 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.343 -0.912 3.475 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.640 -0.668 5.185 1.00 0.00 H new ATOM 0 HG2 GLN A 13 6.732 -3.087 5.016 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.854 -2.683 3.315 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.084 -3.134 5.005 1.00 0.00 H new ATOM 0 HE22 GLN A 13 9.984 -1.620 5.146 1.00 0.00 H new ATOM 152 N HIS A 14 2.376 -0.908 4.072 1.00 0.00 N ATOM 153 CA HIS A 14 1.233 -0.023 4.266 1.00 0.00 C ATOM 154 C HIS A 14 -0.077 -0.799 4.172 1.00 0.00 C ATOM 155 O HIS A 14 -1.114 -0.347 4.659 1.00 0.00 O ATOM 156 CB HIS A 14 1.249 1.101 3.229 1.00 0.00 C ATOM 157 CG HIS A 14 2.437 2.006 3.345 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.579 1.851 2.588 1.00 0.00 N ATOM 159 CD2 HIS A 14 2.655 3.083 4.136 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.448 2.792 2.909 1.00 0.00 C ATOM 161 NE2 HIS A 14 3.912 3.553 3.845 1.00 0.00 N ATOM 0 H HIS A 14 2.559 -1.153 3.099 1.00 0.00 H new ATOM 0 HA HIS A 14 1.307 0.412 5.263 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.232 0.664 2.231 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.340 1.693 3.333 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.968 3.495 4.861 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.431 2.918 2.479 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.359 4.359 4.281 1.00 0.00 H new ATOM 169 N HIS A 15 -0.023 -1.968 3.543 1.00 0.00 N ATOM 170 CA HIS A 15 -1.206 -2.807 3.385 1.00 0.00 C ATOM 171 C HIS A 15 -2.330 -2.037 2.699 1.00 0.00 C ATOM 172 O HIS A 15 -3.492 -2.137 3.091 1.00 0.00 O ATOM 173 CB HIS A 15 -1.679 -3.319 4.746 1.00 0.00 C ATOM 174 CG HIS A 15 -0.599 -3.979 5.546 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.197 -3.526 6.785 1.00 0.00 N ATOM 176 CD2 HIS A 15 0.164 -5.065 5.279 1.00 0.00 C ATOM 177 CE1 HIS A 15 0.767 -4.304 7.244 1.00 0.00 C ATOM 178 NE2 HIS A 15 1.005 -5.246 6.349 1.00 0.00 N ATOM 0 H HIS A 15 0.827 -2.356 3.134 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.937 -3.658 2.759 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.085 -2.485 5.318 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.493 -4.028 4.595 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.119 -5.676 4.389 1.00 0.00 H new ATOM 0 HE1 HIS A 15 1.274 -4.189 8.190 1.00 0.00 H new ATOM 0 HE2 HIS A 15 1.700 -5.987 6.438 1.00 0.00 H new ATOM 186 N GLU A 16 -1.975 -1.269 1.673 1.00 0.00 N ATOM 187 CA GLU A 16 -2.955 -0.481 0.935 1.00 0.00 C ATOM 188 C GLU A 16 -3.028 -0.931 -0.522 1.00 0.00 C ATOM 189 O GLU A 16 -2.025 -1.335 -1.109 1.00 0.00 O ATOM 190 CB GLU A 16 -2.603 1.006 1.003 1.00 0.00 C ATOM 191 CG GLU A 16 -3.047 1.678 2.292 1.00 0.00 C ATOM 192 CD GLU A 16 -4.528 2.005 2.299 1.00 0.00 C ATOM 193 OE1 GLU A 16 -5.006 2.615 1.319 1.00 0.00 O ATOM 194 OE2 GLU A 16 -5.208 1.652 3.285 1.00 0.00 O ATOM 0 H GLU A 16 -1.017 -1.176 1.335 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.930 -0.637 1.396 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.524 1.121 0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.063 1.519 0.158 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.819 1.026 3.135 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.475 2.595 2.435 1.00 0.00 H new ATOM 201 N ALA A 17 -4.224 -0.858 -1.098 1.00 0.00 N ATOM 202 CA ALA A 17 -4.428 -1.256 -2.485 1.00 0.00 C ATOM 203 C ALA A 17 -3.256 -0.824 -3.359 1.00 0.00 C ATOM 204 O ALA A 17 -2.939 0.363 -3.450 1.00 0.00 O ATOM 205 CB ALA A 17 -5.728 -0.670 -3.016 1.00 0.00 C ATOM 0 H ALA A 17 -5.065 -0.527 -0.626 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.491 -2.344 -2.519 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.868 -0.975 -4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.562 -1.032 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.686 0.418 -2.960 1.00 0.00 H new ATOM 211 N LEU A 18 -2.613 -1.795 -4.000 1.00 0.00 N ATOM 212 CA LEU A 18 -1.474 -1.515 -4.867 1.00 0.00 C ATOM 213 C LEU A 18 -1.936 -1.163 -6.277 1.00 0.00 C ATOM 214 O LEU A 18 -2.402 -2.025 -7.022 1.00 0.00 O ATOM 215 CB LEU A 18 -0.534 -2.721 -4.912 1.00 0.00 C ATOM 216 CG LEU A 18 0.007 -3.202 -3.565 1.00 0.00 C ATOM 217 CD1 LEU A 18 0.962 -4.369 -3.759 1.00 0.00 C ATOM 218 CD2 LEU A 18 0.697 -2.062 -2.830 1.00 0.00 C ATOM 0 H LEU A 18 -2.861 -2.782 -3.935 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.938 -0.659 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.061 -3.549 -5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.312 -2.473 -5.553 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.832 -3.543 -2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.337 -4.698 -2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.437 -5.192 -4.243 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.798 -4.055 -4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.076 -2.422 -1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.526 -1.690 -3.432 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.016 -1.256 -2.657 1.00 0.00 H new ATOM 230 N SER A 19 -1.802 0.110 -6.638 1.00 0.00 N ATOM 231 CA SER A 19 -2.207 0.576 -7.958 1.00 0.00 C ATOM 232 C SER A 19 -1.026 1.193 -8.703 1.00 0.00 C ATOM 233 O SER A 19 -1.205 1.927 -9.675 1.00 0.00 O ATOM 234 CB SER A 19 -3.338 1.600 -7.836 1.00 0.00 C ATOM 235 OG SER A 19 -4.467 1.037 -7.192 1.00 0.00 O ATOM 0 H SER A 19 -1.416 0.836 -6.034 1.00 0.00 H new ATOM 0 HA SER A 19 -2.564 -0.284 -8.526 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.989 2.467 -7.274 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.620 1.955 -8.827 1.00 0.00 H new ATOM 0 HG SER A 19 -5.175 1.711 -7.125 1.00 0.00 H new ATOM 241 N LEU A 20 0.181 0.889 -8.239 1.00 0.00 N ATOM 242 CA LEU A 20 1.393 1.412 -8.859 1.00 0.00 C ATOM 243 C LEU A 20 2.461 0.328 -8.967 1.00 0.00 C ATOM 244 O LEU A 20 2.270 -0.795 -8.501 1.00 0.00 O ATOM 245 CB LEU A 20 1.931 2.596 -8.054 1.00 0.00 C ATOM 246 CG LEU A 20 0.968 3.768 -7.858 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.416 4.637 -6.693 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.865 4.593 -9.132 1.00 0.00 C ATOM 0 H LEU A 20 0.346 0.283 -7.435 1.00 0.00 H new ATOM 0 HA LEU A 20 1.141 1.749 -9.865 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.235 2.234 -7.072 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.828 2.968 -8.548 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.019 3.368 -7.628 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.719 5.466 -6.568 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.437 4.040 -5.781 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.413 5.029 -6.894 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.176 5.422 -8.974 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.849 4.984 -9.393 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.497 3.965 -9.943 1.00 0.00 H new ATOM 260 N PHE A 21 3.587 0.673 -9.584 1.00 0.00 N ATOM 261 CA PHE A 21 4.686 -0.269 -9.752 1.00 0.00 C ATOM 262 C PHE A 21 5.924 0.431 -10.304 1.00 0.00 C ATOM 263 O PHE A 21 5.835 1.228 -11.239 1.00 0.00 O ATOM 264 CB PHE A 21 4.271 -1.408 -10.686 1.00 0.00 C ATOM 265 CG PHE A 21 5.433 -2.185 -11.236 1.00 0.00 C ATOM 266 CD1 PHE A 21 6.085 -1.764 -12.384 1.00 0.00 C ATOM 267 CD2 PHE A 21 5.873 -3.338 -10.605 1.00 0.00 C ATOM 268 CE1 PHE A 21 7.153 -2.478 -12.892 1.00 0.00 C ATOM 269 CE2 PHE A 21 6.941 -4.056 -11.109 1.00 0.00 C ATOM 270 CZ PHE A 21 7.583 -3.624 -12.253 1.00 0.00 C ATOM 0 H PHE A 21 3.761 1.599 -9.976 1.00 0.00 H new ATOM 0 HA PHE A 21 4.930 -0.681 -8.773 1.00 0.00 H new ATOM 0 HB2 PHE A 21 3.612 -2.088 -10.146 1.00 0.00 H new ATOM 0 HB3 PHE A 21 3.695 -0.996 -11.514 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.754 -0.867 -12.887 1.00 0.00 H new ATOM 0 HD2 PHE A 21 5.376 -3.679 -9.709 1.00 0.00 H new ATOM 0 HE1 PHE A 21 7.651 -2.140 -13.789 1.00 0.00 H new ATOM 0 HE2 PHE A 21 7.273 -4.954 -10.609 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.420 -4.182 -12.647 1.00 0.00 H new ATOM 280 N CYS A 22 7.078 0.130 -9.718 1.00 0.00 N ATOM 281 CA CYS A 22 8.335 0.730 -10.149 1.00 0.00 C ATOM 282 C CYS A 22 8.958 -0.071 -11.288 1.00 0.00 C ATOM 283 O CYS A 22 8.966 -1.302 -11.264 1.00 0.00 O ATOM 284 CB CYS A 22 9.313 0.815 -8.976 1.00 0.00 C ATOM 285 SG CYS A 22 10.636 2.046 -9.198 1.00 0.00 S ATOM 0 H CYS A 22 7.169 -0.527 -8.943 1.00 0.00 H new ATOM 0 HA CYS A 22 8.123 1.736 -10.510 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.757 1.055 -8.070 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.765 -0.165 -8.822 1.00 0.00 H new ATOM 0 HG CYS A 22 10.887 2.623 -8.060 1.00 0.00 H new ATOM 290 N TYR A 23 9.479 0.635 -12.285 1.00 0.00 N ATOM 291 CA TYR A 23 10.103 -0.009 -13.434 1.00 0.00 C ATOM 292 C TYR A 23 11.577 -0.295 -13.165 1.00 0.00 C ATOM 293 O TYR A 23 12.008 -1.448 -13.173 1.00 0.00 O ATOM 294 CB TYR A 23 9.961 0.870 -14.678 1.00 0.00 C ATOM 295 CG TYR A 23 9.892 0.086 -15.969 1.00 0.00 C ATOM 296 CD1 TYR A 23 11.047 -0.254 -16.662 1.00 0.00 C ATOM 297 CD2 TYR A 23 8.670 -0.316 -16.496 1.00 0.00 C ATOM 298 CE1 TYR A 23 10.988 -0.969 -17.842 1.00 0.00 C ATOM 299 CE2 TYR A 23 8.601 -1.033 -17.675 1.00 0.00 C ATOM 300 CZ TYR A 23 9.763 -1.357 -18.344 1.00 0.00 C ATOM 301 OH TYR A 23 9.700 -2.071 -19.519 1.00 0.00 O ATOM 0 H TYR A 23 9.481 1.654 -12.320 1.00 0.00 H new ATOM 0 HA TYR A 23 9.594 -0.957 -13.607 1.00 0.00 H new ATOM 0 HB2 TYR A 23 9.061 1.477 -14.583 1.00 0.00 H new ATOM 0 HB3 TYR A 23 10.805 1.558 -14.725 1.00 0.00 H new ATOM 0 HD1 TYR A 23 12.008 0.046 -16.271 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.759 -0.063 -15.975 1.00 0.00 H new ATOM 0 HE1 TYR A 23 11.896 -1.223 -18.369 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.643 -1.338 -18.070 1.00 0.00 H new ATOM 0 HH TYR A 23 8.764 -2.266 -19.733 1.00 0.00 H new ATOM 311 N GLU A 24 12.345 0.764 -12.926 1.00 0.00 N ATOM 312 CA GLU A 24 13.771 0.627 -12.655 1.00 0.00 C ATOM 313 C GLU A 24 14.025 -0.459 -11.613 1.00 0.00 C ATOM 314 O GLU A 24 14.839 -1.357 -11.823 1.00 0.00 O ATOM 315 CB GLU A 24 14.350 1.958 -12.171 1.00 0.00 C ATOM 316 CG GLU A 24 15.852 2.076 -12.369 1.00 0.00 C ATOM 317 CD GLU A 24 16.488 3.076 -11.424 1.00 0.00 C ATOM 318 OE1 GLU A 24 16.441 4.288 -11.723 1.00 0.00 O ATOM 319 OE2 GLU A 24 17.034 2.648 -10.385 1.00 0.00 O ATOM 0 H GLU A 24 12.004 1.725 -12.915 1.00 0.00 H new ATOM 0 HA GLU A 24 14.265 0.339 -13.583 1.00 0.00 H new ATOM 0 HB2 GLU A 24 13.857 2.773 -12.701 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.121 2.081 -11.113 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.312 1.099 -12.221 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.057 2.373 -13.398 1.00 0.00 H new ATOM 326 N ASP A 25 13.322 -0.368 -10.489 1.00 0.00 N ATOM 327 CA ASP A 25 13.470 -1.342 -9.414 1.00 0.00 C ATOM 328 C ASP A 25 12.812 -2.667 -9.787 1.00 0.00 C ATOM 329 O ASP A 25 13.257 -3.732 -9.362 1.00 0.00 O ATOM 330 CB ASP A 25 12.860 -0.801 -8.120 1.00 0.00 C ATOM 331 CG ASP A 25 13.255 0.637 -7.850 1.00 0.00 C ATOM 332 OD1 ASP A 25 13.886 1.254 -8.734 1.00 0.00 O ATOM 333 OD2 ASP A 25 12.934 1.146 -6.756 1.00 0.00 O ATOM 0 H ASP A 25 12.644 0.370 -10.299 1.00 0.00 H new ATOM 0 HA ASP A 25 14.535 -1.517 -9.259 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.774 -0.872 -8.177 1.00 0.00 H new ATOM 0 HB3 ASP A 25 13.177 -1.425 -7.284 1.00 0.00 H new ATOM 338 N GLN A 26 11.749 -2.591 -10.581 1.00 0.00 N ATOM 339 CA GLN A 26 11.028 -3.784 -11.009 1.00 0.00 C ATOM 340 C GLN A 26 10.277 -4.414 -9.841 1.00 0.00 C ATOM 341 O GLN A 26 10.331 -5.626 -9.638 1.00 0.00 O ATOM 342 CB GLN A 26 11.997 -4.801 -11.615 1.00 0.00 C ATOM 343 CG GLN A 26 11.349 -5.730 -12.628 1.00 0.00 C ATOM 344 CD GLN A 26 10.616 -4.980 -13.723 1.00 0.00 C ATOM 345 OE1 GLN A 26 11.143 -3.822 -14.103 1.00 0.00 O flip ATOM 346 NE2 GLN A 26 9.587 -5.436 -14.222 1.00 0.00 N flip ATOM 0 H GLN A 26 11.368 -1.716 -10.941 1.00 0.00 H new ATOM 0 HA GLN A 26 10.303 -3.487 -11.767 1.00 0.00 H new ATOM 0 HB2 GLN A 26 12.817 -4.267 -12.096 1.00 0.00 H new ATOM 0 HB3 GLN A 26 12.432 -5.398 -10.814 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.115 -6.363 -13.076 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.650 -6.390 -12.115 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.217 -6.330 -13.900 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.105 -4.920 -14.958 1.00 0.00 H new ATOM 355 N GLU A 27 9.577 -3.582 -9.076 1.00 0.00 N ATOM 356 CA GLU A 27 8.816 -4.059 -7.927 1.00 0.00 C ATOM 357 C GLU A 27 7.468 -3.349 -7.835 1.00 0.00 C ATOM 358 O GLU A 27 7.209 -2.389 -8.560 1.00 0.00 O ATOM 359 CB GLU A 27 9.608 -3.841 -6.636 1.00 0.00 C ATOM 360 CG GLU A 27 10.785 -4.789 -6.478 1.00 0.00 C ATOM 361 CD GLU A 27 10.382 -6.126 -5.888 1.00 0.00 C ATOM 362 OE1 GLU A 27 9.751 -6.926 -6.610 1.00 0.00 O ATOM 363 OE2 GLU A 27 10.697 -6.373 -4.705 1.00 0.00 O ATOM 0 H GLU A 27 9.521 -2.575 -9.231 1.00 0.00 H new ATOM 0 HA GLU A 27 8.638 -5.126 -8.060 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.973 -2.814 -6.612 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.939 -3.961 -5.784 1.00 0.00 H new ATOM 0 HG2 GLU A 27 11.250 -4.951 -7.451 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.537 -4.326 -5.839 1.00 0.00 H new ATOM 370 N ALA A 28 6.613 -3.829 -6.938 1.00 0.00 N ATOM 371 CA ALA A 28 5.293 -3.241 -6.750 1.00 0.00 C ATOM 372 C ALA A 28 5.259 -2.355 -5.509 1.00 0.00 C ATOM 373 O ALA A 28 5.804 -2.711 -4.465 1.00 0.00 O ATOM 374 CB ALA A 28 4.238 -4.333 -6.650 1.00 0.00 C ATOM 0 H ALA A 28 6.811 -4.624 -6.330 1.00 0.00 H new ATOM 0 HA ALA A 28 5.073 -2.617 -7.616 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.257 -3.879 -6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.237 -4.923 -7.566 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.463 -4.980 -5.802 1.00 0.00 H new ATOM 380 N VAL A 29 4.615 -1.198 -5.632 1.00 0.00 N ATOM 381 CA VAL A 29 4.510 -0.261 -4.520 1.00 0.00 C ATOM 382 C VAL A 29 3.109 0.335 -4.435 1.00 0.00 C ATOM 383 O VAL A 29 2.238 0.021 -5.246 1.00 0.00 O ATOM 384 CB VAL A 29 5.535 0.881 -4.650 1.00 0.00 C ATOM 385 CG1 VAL A 29 6.952 0.329 -4.653 1.00 0.00 C ATOM 386 CG2 VAL A 29 5.268 1.696 -5.907 1.00 0.00 C ATOM 0 H VAL A 29 4.159 -0.888 -6.490 1.00 0.00 H new ATOM 0 HA VAL A 29 4.718 -0.824 -3.610 1.00 0.00 H new ATOM 0 HB VAL A 29 5.430 1.540 -3.788 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.662 1.151 -4.746 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.136 -0.206 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.075 -0.353 -5.494 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.002 2.499 -5.983 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.344 1.051 -6.782 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.266 2.123 -5.858 1.00 0.00 H new ATOM 396 N CYS A 30 2.899 1.199 -3.447 1.00 0.00 N ATOM 397 CA CYS A 30 1.604 1.841 -3.254 1.00 0.00 C ATOM 398 C CYS A 30 1.699 3.343 -3.503 1.00 0.00 C ATOM 399 O CYS A 30 2.780 3.874 -3.762 1.00 0.00 O ATOM 400 CB CYS A 30 1.087 1.578 -1.839 1.00 0.00 C ATOM 401 SG CYS A 30 2.065 2.383 -0.529 1.00 0.00 S ATOM 0 H CYS A 30 3.609 1.471 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 30 0.904 1.416 -3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.055 1.922 -1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.077 0.503 -1.661 1.00 0.00 H new ATOM 0 HG CYS A 30 3.310 2.023 -0.633 1.00 0.00 H new ATOM 406 N LEU A 31 0.561 4.024 -3.422 1.00 0.00 N ATOM 407 CA LEU A 31 0.515 5.466 -3.637 1.00 0.00 C ATOM 408 C LEU A 31 1.209 6.209 -2.500 1.00 0.00 C ATOM 409 O LEU A 31 1.669 7.338 -2.673 1.00 0.00 O ATOM 410 CB LEU A 31 -0.935 5.937 -3.759 1.00 0.00 C ATOM 411 CG LEU A 31 -1.783 5.835 -2.490 1.00 0.00 C ATOM 412 CD1 LEU A 31 -1.662 7.105 -1.664 1.00 0.00 C ATOM 413 CD2 LEU A 31 -3.238 5.561 -2.842 1.00 0.00 C ATOM 0 H LEU A 31 -0.342 3.601 -3.209 1.00 0.00 H new ATOM 0 HA LEU A 31 1.042 5.687 -4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.932 6.976 -4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.420 5.356 -4.544 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.412 5.002 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.272 7.014 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.620 7.257 -1.382 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.007 7.956 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.827 5.491 -1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.622 6.373 -3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.309 4.622 -3.391 1.00 0.00 H new ATOM 425 N ILE A 32 1.283 5.567 -1.339 1.00 0.00 N ATOM 426 CA ILE A 32 1.925 6.165 -0.175 1.00 0.00 C ATOM 427 C ILE A 32 3.436 5.966 -0.217 1.00 0.00 C ATOM 428 O ILE A 32 4.189 6.707 0.415 1.00 0.00 O ATOM 429 CB ILE A 32 1.376 5.574 1.136 1.00 0.00 C ATOM 430 CG1 ILE A 32 -0.079 6.001 1.344 1.00 0.00 C ATOM 431 CG2 ILE A 32 2.235 6.010 2.314 1.00 0.00 C ATOM 432 CD1 ILE A 32 -0.581 5.769 2.752 1.00 0.00 C ATOM 0 H ILE A 32 0.906 4.633 -1.179 1.00 0.00 H new ATOM 0 HA ILE A 32 1.701 7.231 -0.205 1.00 0.00 H new ATOM 0 HB ILE A 32 1.410 4.487 1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.177 7.059 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.713 5.454 0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.834 5.584 3.234 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.257 5.661 2.168 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.230 7.098 2.385 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.619 6.094 2.827 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.516 4.708 2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.029 6.338 3.454 1.00 0.00 H new ATOM 444 N CYS A 33 3.874 4.959 -0.966 1.00 0.00 N ATOM 445 CA CYS A 33 5.295 4.662 -1.092 1.00 0.00 C ATOM 446 C CYS A 33 5.962 5.603 -2.092 1.00 0.00 C ATOM 447 O CYS A 33 7.081 6.064 -1.874 1.00 0.00 O ATOM 448 CB CYS A 33 5.497 3.209 -1.530 1.00 0.00 C ATOM 449 SG CYS A 33 5.598 2.024 -0.151 1.00 0.00 S ATOM 0 H CYS A 33 3.264 4.335 -1.495 1.00 0.00 H new ATOM 0 HA CYS A 33 5.759 4.809 -0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.674 2.920 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.411 3.142 -2.120 1.00 0.00 H new ATOM 0 HG CYS A 33 5.766 0.824 -0.622 1.00 0.00 H new ATOM 454 N ALA A 34 5.264 5.883 -3.188 1.00 0.00 N ATOM 455 CA ALA A 34 5.787 6.770 -4.220 1.00 0.00 C ATOM 456 C ALA A 34 5.891 8.203 -3.710 1.00 0.00 C ATOM 457 O ALA A 34 6.949 8.828 -3.800 1.00 0.00 O ATOM 458 CB ALA A 34 4.907 6.712 -5.460 1.00 0.00 C ATOM 0 H ALA A 34 4.336 5.509 -3.384 1.00 0.00 H new ATOM 0 HA ALA A 34 6.789 6.432 -4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.309 7.379 -6.223 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.886 5.692 -5.844 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.895 7.023 -5.203 1.00 0.00 H new ATOM 464 N ILE A 35 4.789 8.718 -3.175 1.00 0.00 N ATOM 465 CA ILE A 35 4.759 10.077 -2.650 1.00 0.00 C ATOM 466 C ILE A 35 5.788 10.262 -1.540 1.00 0.00 C ATOM 467 O ILE A 35 6.149 11.387 -1.195 1.00 0.00 O ATOM 468 CB ILE A 35 3.364 10.440 -2.107 1.00 0.00 C ATOM 469 CG1 ILE A 35 3.005 9.543 -0.921 1.00 0.00 C ATOM 470 CG2 ILE A 35 2.319 10.317 -3.207 1.00 0.00 C ATOM 471 CD1 ILE A 35 1.699 9.915 -0.255 1.00 0.00 C ATOM 0 H ILE A 35 3.906 8.215 -3.094 1.00 0.00 H new ATOM 0 HA ILE A 35 5.001 10.741 -3.480 1.00 0.00 H new ATOM 0 HB ILE A 35 3.382 11.474 -1.763 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.948 8.509 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.806 9.592 -0.184 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.338 10.577 -2.808 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.569 10.994 -4.024 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.300 9.292 -3.578 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.509 9.237 0.577 1.00 0.00 H new ATOM 0 HD12 ILE A 35 1.759 10.938 0.117 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.887 9.839 -0.978 1.00 0.00 H new ATOM 483 N SER A 36 6.257 9.149 -0.985 1.00 0.00 N ATOM 484 CA SER A 36 7.244 9.187 0.088 1.00 0.00 C ATOM 485 C SER A 36 8.648 9.394 -0.473 1.00 0.00 C ATOM 486 O SER A 36 9.607 8.764 -0.025 1.00 0.00 O ATOM 487 CB SER A 36 7.193 7.893 0.902 1.00 0.00 C ATOM 488 OG SER A 36 8.058 6.912 0.356 1.00 0.00 O ATOM 0 H SER A 36 5.969 8.210 -1.261 1.00 0.00 H new ATOM 0 HA SER A 36 7.004 10.027 0.740 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.476 8.098 1.934 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.172 7.512 0.921 1.00 0.00 H new ATOM 0 HG SER A 36 7.589 6.419 -0.350 1.00 0.00 H new ATOM 494 N HIS A 37 8.761 10.282 -1.455 1.00 0.00 N ATOM 495 CA HIS A 37 10.048 10.574 -2.077 1.00 0.00 C ATOM 496 C HIS A 37 10.917 9.321 -2.141 1.00 0.00 C ATOM 497 O HIS A 37 12.112 9.365 -1.845 1.00 0.00 O ATOM 498 CB HIS A 37 10.775 11.674 -1.304 1.00 0.00 C ATOM 499 CG HIS A 37 11.099 11.299 0.109 1.00 0.00 C ATOM 500 ND1 HIS A 37 10.237 11.517 1.163 1.00 0.00 N ATOM 501 CD2 HIS A 37 12.199 10.715 0.640 1.00 0.00 C ATOM 502 CE1 HIS A 37 10.793 11.085 2.281 1.00 0.00 C ATOM 503 NE2 HIS A 37 11.984 10.593 1.991 1.00 0.00 N ATOM 0 H HIS A 37 7.978 10.812 -1.837 1.00 0.00 H new ATOM 0 HA HIS A 37 9.862 10.918 -3.094 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.699 11.924 -1.826 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.158 12.573 -1.300 1.00 0.00 H new ATOM 0 HD2 HIS A 37 13.082 10.403 0.101 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.349 11.127 3.265 1.00 0.00 H new ATOM 0 HE2 HIS A 37 12.638 10.188 2.661 1.00 0.00 H new ATOM 511 N THR A 38 10.309 8.204 -2.529 1.00 0.00 N ATOM 512 CA THR A 38 11.026 6.940 -2.629 1.00 0.00 C ATOM 513 C THR A 38 11.068 6.444 -4.070 1.00 0.00 C ATOM 514 O THR A 38 12.122 6.052 -4.572 1.00 0.00 O ATOM 515 CB THR A 38 10.381 5.856 -1.745 1.00 0.00 C ATOM 516 OG1 THR A 38 10.377 6.279 -0.377 1.00 0.00 O ATOM 517 CG2 THR A 38 11.130 4.538 -1.871 1.00 0.00 C ATOM 0 H THR A 38 9.322 8.150 -2.779 1.00 0.00 H new ATOM 0 HA THR A 38 12.042 7.126 -2.281 1.00 0.00 H new ATOM 0 HB THR A 38 9.355 5.706 -2.082 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.598 6.851 -0.214 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.656 3.788 -1.238 1.00 0.00 H new ATOM 0 HG22 THR A 38 11.107 4.204 -2.908 1.00 0.00 H new ATOM 0 HG23 THR A 38 12.165 4.676 -1.557 1.00 0.00 H new ATOM 525 N HIS A 39 9.916 6.465 -4.732 1.00 0.00 N ATOM 526 CA HIS A 39 9.822 6.018 -6.118 1.00 0.00 C ATOM 527 C HIS A 39 9.340 7.150 -7.021 1.00 0.00 C ATOM 528 O HIS A 39 8.729 6.908 -8.062 1.00 0.00 O ATOM 529 CB HIS A 39 8.874 4.824 -6.228 1.00 0.00 C ATOM 530 CG HIS A 39 9.346 3.614 -5.482 1.00 0.00 C ATOM 531 ND1 HIS A 39 10.352 2.791 -5.942 1.00 0.00 N ATOM 532 CD2 HIS A 39 8.945 3.090 -4.300 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.548 1.813 -5.077 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.707 1.971 -4.071 1.00 0.00 N ATOM 0 H HIS A 39 9.035 6.787 -4.332 1.00 0.00 H new ATOM 0 HA HIS A 39 10.816 5.713 -6.444 1.00 0.00 H new ATOM 0 HB2 HIS A 39 7.893 5.113 -5.851 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.748 4.566 -7.280 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.170 3.480 -3.657 1.00 0.00 H new ATOM 0 HE1 HIS A 39 11.273 1.019 -5.175 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.635 1.361 -3.257 1.00 0.00 H new ATOM 542 N ARG A 40 9.620 8.384 -6.616 1.00 0.00 N ATOM 543 CA ARG A 40 9.213 9.552 -7.388 1.00 0.00 C ATOM 544 C ARG A 40 10.181 9.806 -8.539 1.00 0.00 C ATOM 545 O ARG A 40 9.780 10.251 -9.614 1.00 0.00 O ATOM 546 CB ARG A 40 9.141 10.786 -6.486 1.00 0.00 C ATOM 547 CG ARG A 40 7.772 11.008 -5.865 1.00 0.00 C ATOM 548 CD ARG A 40 7.861 11.863 -4.611 1.00 0.00 C ATOM 549 NE ARG A 40 6.656 12.662 -4.407 1.00 0.00 N ATOM 550 CZ ARG A 40 6.383 13.768 -5.090 1.00 0.00 C ATOM 551 NH1 ARG A 40 7.225 14.203 -6.018 1.00 0.00 N ATOM 552 NH2 ARG A 40 5.266 14.441 -4.847 1.00 0.00 N ATOM 0 H ARG A 40 10.127 8.601 -5.758 1.00 0.00 H new ATOM 0 HA ARG A 40 8.225 9.356 -7.803 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.880 10.688 -5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.414 11.667 -7.067 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.116 11.491 -6.590 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.322 10.046 -5.620 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.021 11.221 -3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.726 12.523 -4.683 1.00 0.00 H new ATOM 0 HE ARG A 40 5.987 12.354 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.084 13.688 -6.209 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.013 15.053 -6.541 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.615 14.109 -4.135 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.058 15.290 -5.372 1.00 0.00 H new ATOM 566 N ALA A 41 11.458 9.521 -8.306 1.00 0.00 N ATOM 567 CA ALA A 41 12.483 9.717 -9.324 1.00 0.00 C ATOM 568 C ALA A 41 12.461 8.589 -10.350 1.00 0.00 C ATOM 569 O ALA A 41 12.765 8.799 -11.524 1.00 0.00 O ATOM 570 CB ALA A 41 13.857 9.818 -8.677 1.00 0.00 C ATOM 0 H ALA A 41 11.807 9.154 -7.421 1.00 0.00 H new ATOM 0 HA ALA A 41 12.269 10.650 -9.845 1.00 0.00 H new ATOM 0 HB1 ALA A 41 14.613 9.964 -9.449 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.874 10.663 -7.988 1.00 0.00 H new ATOM 0 HB3 ALA A 41 14.070 8.900 -8.130 1.00 0.00 H new ATOM 576 N HIS A 42 12.100 7.392 -9.898 1.00 0.00 N ATOM 577 CA HIS A 42 12.039 6.230 -10.778 1.00 0.00 C ATOM 578 C HIS A 42 10.817 6.302 -11.688 1.00 0.00 C ATOM 579 O HIS A 42 10.019 7.236 -11.603 1.00 0.00 O ATOM 580 CB HIS A 42 12.000 4.942 -9.954 1.00 0.00 C ATOM 581 CG HIS A 42 13.177 4.779 -9.042 1.00 0.00 C ATOM 582 ND1 HIS A 42 13.091 4.181 -7.803 1.00 0.00 N ATOM 583 CD2 HIS A 42 14.473 5.138 -9.197 1.00 0.00 C ATOM 584 CE1 HIS A 42 14.283 4.181 -7.233 1.00 0.00 C ATOM 585 NE2 HIS A 42 15.140 4.755 -8.059 1.00 0.00 N ATOM 0 H HIS A 42 11.846 7.201 -8.929 1.00 0.00 H new ATOM 0 HA HIS A 42 12.934 6.228 -11.400 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.086 4.928 -9.360 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.954 4.089 -10.631 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.902 5.633 -10.055 1.00 0.00 H new ATOM 0 HE1 HIS A 42 14.517 3.780 -6.258 1.00 0.00 H new ATOM 0 HE2 HIS A 42 16.135 4.891 -7.881 1.00 0.00 H new ATOM 593 N THR A 43 10.676 5.310 -12.562 1.00 0.00 N ATOM 594 CA THR A 43 9.553 5.262 -13.490 1.00 0.00 C ATOM 595 C THR A 43 8.398 4.451 -12.914 1.00 0.00 C ATOM 596 O THR A 43 8.228 3.276 -13.239 1.00 0.00 O ATOM 597 CB THR A 43 9.968 4.653 -14.843 1.00 0.00 C ATOM 598 OG1 THR A 43 11.091 5.364 -15.377 1.00 0.00 O ATOM 599 CG2 THR A 43 8.815 4.698 -15.833 1.00 0.00 C ATOM 0 H THR A 43 11.326 4.529 -12.646 1.00 0.00 H new ATOM 0 HA THR A 43 9.229 6.291 -13.647 1.00 0.00 H new ATOM 0 HB THR A 43 10.244 3.611 -14.678 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.349 4.970 -16.236 1.00 0.00 H new ATOM 0 HG21 THR A 43 9.132 4.263 -16.781 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.973 4.131 -15.437 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.512 5.733 -15.992 1.00 0.00 H new ATOM 607 N VAL A 44 7.605 5.086 -12.056 1.00 0.00 N ATOM 608 CA VAL A 44 6.464 4.424 -11.436 1.00 0.00 C ATOM 609 C VAL A 44 5.243 4.465 -12.347 1.00 0.00 C ATOM 610 O VAL A 44 4.783 5.537 -12.740 1.00 0.00 O ATOM 611 CB VAL A 44 6.105 5.072 -10.085 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.840 4.451 -9.514 1.00 0.00 C ATOM 613 CG2 VAL A 44 7.263 4.939 -9.107 1.00 0.00 C ATOM 0 H VAL A 44 7.732 6.058 -11.775 1.00 0.00 H new ATOM 0 HA VAL A 44 6.753 3.387 -11.268 1.00 0.00 H new ATOM 0 HB VAL A 44 5.917 6.133 -10.249 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.602 4.921 -8.560 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.014 4.603 -10.209 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.995 3.383 -9.363 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.993 5.402 -8.158 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.484 3.884 -8.946 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.143 5.436 -9.515 1.00 0.00 H new ATOM 623 N VAL A 45 4.720 3.289 -12.680 1.00 0.00 N ATOM 624 CA VAL A 45 3.550 3.189 -13.544 1.00 0.00 C ATOM 625 C VAL A 45 2.364 2.591 -12.797 1.00 0.00 C ATOM 626 O VAL A 45 2.512 1.711 -11.949 1.00 0.00 O ATOM 627 CB VAL A 45 3.843 2.332 -14.790 1.00 0.00 C ATOM 628 CG1 VAL A 45 5.011 2.910 -15.574 1.00 0.00 C ATOM 629 CG2 VAL A 45 4.121 0.890 -14.390 1.00 0.00 C ATOM 0 H VAL A 45 5.089 2.392 -12.364 1.00 0.00 H new ATOM 0 HA VAL A 45 3.303 4.203 -13.860 1.00 0.00 H new ATOM 0 HB VAL A 45 2.963 2.345 -15.433 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.203 2.291 -16.450 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.769 3.924 -15.892 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.899 2.930 -14.942 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.326 0.298 -15.282 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.985 0.857 -13.726 1.00 0.00 H new ATOM 0 HG23 VAL A 45 3.252 0.481 -13.875 1.00 0.00 H new ATOM 639 N PRO A 46 1.156 3.079 -13.116 1.00 0.00 N ATOM 640 CA PRO A 46 -0.081 2.607 -12.487 1.00 0.00 C ATOM 641 C PRO A 46 -0.437 1.184 -12.905 1.00 0.00 C ATOM 642 O PRO A 46 -0.531 0.881 -14.095 1.00 0.00 O ATOM 643 CB PRO A 46 -1.136 3.593 -12.994 1.00 0.00 C ATOM 644 CG PRO A 46 -0.590 4.103 -14.283 1.00 0.00 C ATOM 645 CD PRO A 46 0.904 4.130 -14.117 1.00 0.00 C ATOM 0 HA PRO A 46 0.002 2.572 -11.401 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -2.099 3.103 -13.138 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.294 4.404 -12.283 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.879 3.457 -15.112 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.976 5.098 -14.504 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.416 3.921 -15.056 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.252 5.104 -13.773 1.00 0.00 H new ATOM 653 N LEU A 47 -0.634 0.315 -11.919 1.00 0.00 N ATOM 654 CA LEU A 47 -0.980 -1.077 -12.185 1.00 0.00 C ATOM 655 C LEU A 47 -2.469 -1.220 -12.486 1.00 0.00 C ATOM 656 O LEU A 47 -3.288 -1.336 -11.575 1.00 0.00 O ATOM 657 CB LEU A 47 -0.604 -1.954 -10.989 1.00 0.00 C ATOM 658 CG LEU A 47 0.806 -2.545 -11.008 1.00 0.00 C ATOM 659 CD1 LEU A 47 1.030 -3.429 -9.791 1.00 0.00 C ATOM 660 CD2 LEU A 47 1.039 -3.330 -12.290 1.00 0.00 C ATOM 0 H LEU A 47 -0.560 0.550 -10.929 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.418 -1.405 -13.059 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.716 -1.362 -10.080 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -1.319 -2.774 -10.926 1.00 0.00 H new ATOM 0 HG LEU A 47 1.523 -1.725 -10.973 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.039 -3.841 -9.821 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.907 -2.837 -8.884 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.305 -4.243 -9.794 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.048 -3.743 -12.285 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.315 -4.142 -12.356 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.922 -2.668 -13.148 1.00 0.00 H new