USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 444 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 Single : A 12 TYR OH : rot 150:sc= -0.0233 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -150:sc= -1.39 USER MOD Single : A 17 LYS NZ :NH3+ -141:sc= -0.597 (180deg=-2.19!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 35 HIS : no HD1:sc= -1.87! X(o=-1.9!,f=-1.8) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -6.9! C(o=-6.9!,f=-19!) USER MOD Single : A 55 LYS NZ :NH3+ 144:sc= -0.775 (180deg=-2.63!) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 133:sc= -0.73 (180deg=-2.37!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 GLN :FLIP amide:sc= -2.84 F(o=-3.5!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 12 4.137 -1.755 -10.906 1.00 0.00 N ATOM 138 CA TYR A 12 4.810 -0.999 -9.856 1.00 0.00 C ATOM 139 C TYR A 12 5.949 -0.163 -10.432 1.00 0.00 C ATOM 140 O TYR A 12 6.559 -0.510 -11.444 1.00 0.00 O ATOM 141 CB TYR A 12 5.350 -1.946 -8.783 1.00 0.00 C ATOM 142 CG TYR A 12 4.357 -3.002 -8.353 1.00 0.00 C ATOM 143 CD1 TYR A 12 3.032 -2.675 -8.095 1.00 0.00 C ATOM 144 CD2 TYR A 12 4.745 -4.329 -8.206 1.00 0.00 C ATOM 145 CE1 TYR A 12 2.122 -3.636 -7.701 1.00 0.00 C ATOM 146 CE2 TYR A 12 3.841 -5.297 -7.814 1.00 0.00 C ATOM 147 CZ TYR A 12 2.532 -4.946 -7.562 1.00 0.00 C ATOM 148 OH TYR A 12 1.628 -5.907 -7.171 1.00 0.00 O ATOM 0 HA TYR A 12 4.082 -0.326 -9.404 1.00 0.00 H new ATOM 0 HB2 TYR A 12 6.248 -2.436 -9.161 1.00 0.00 H new ATOM 0 HB3 TYR A 12 5.648 -1.363 -7.912 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.708 -1.651 -8.205 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.770 -4.607 -8.402 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.096 -3.364 -7.503 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.158 -6.324 -7.705 1.00 0.00 H new ATOM 0 HH TYR A 12 1.881 -6.771 -7.558 1.00 0.00 H new ATOM 158 N PRO A 13 6.245 0.967 -9.772 1.00 0.00 N ATOM 159 CA PRO A 13 5.526 1.391 -8.567 1.00 0.00 C ATOM 160 C PRO A 13 4.095 1.825 -8.868 1.00 0.00 C ATOM 161 O PRO A 13 3.774 2.203 -9.996 1.00 0.00 O ATOM 162 CB PRO A 13 6.349 2.578 -8.062 1.00 0.00 C ATOM 163 CG PRO A 13 7.033 3.108 -9.275 1.00 0.00 C ATOM 164 CD PRO A 13 7.303 1.918 -10.152 1.00 0.00 C ATOM 0 HA PRO A 13 5.431 0.581 -7.843 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.712 3.335 -7.604 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.069 2.267 -7.305 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.407 3.837 -9.789 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.960 3.615 -9.010 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.249 2.178 -11.209 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.296 1.506 -9.975 1.00 0.00 H new ATOM 172 N LEU A 14 3.239 1.768 -7.854 1.00 0.00 N ATOM 173 CA LEU A 14 1.842 2.156 -8.010 1.00 0.00 C ATOM 174 C LEU A 14 1.371 2.987 -6.820 1.00 0.00 C ATOM 175 O LEU A 14 1.237 2.477 -5.707 1.00 0.00 O ATOM 176 CB LEU A 14 0.961 0.915 -8.160 1.00 0.00 C ATOM 177 CG LEU A 14 0.930 0.278 -9.550 1.00 0.00 C ATOM 178 CD1 LEU A 14 0.245 -1.079 -9.501 1.00 0.00 C ATOM 179 CD2 LEU A 14 0.229 1.196 -10.542 1.00 0.00 C ATOM 0 H LEU A 14 3.488 1.457 -6.915 1.00 0.00 H new ATOM 0 HA LEU A 14 1.758 2.764 -8.910 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.300 0.165 -7.446 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.059 1.182 -7.882 1.00 0.00 H new ATOM 0 HG LEU A 14 1.957 0.131 -9.884 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.233 -1.517 -10.499 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.789 -1.737 -8.823 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.778 -0.957 -9.145 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.216 0.727 -11.526 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.794 1.375 -10.212 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.763 2.145 -10.600 1.00 0.00 H new ATOM 191 N THR A 15 1.120 4.269 -7.062 1.00 0.00 N ATOM 192 CA THR A 15 0.663 5.170 -6.011 1.00 0.00 C ATOM 193 C THR A 15 -0.777 4.867 -5.614 1.00 0.00 C ATOM 194 O THR A 15 -1.670 4.825 -6.462 1.00 0.00 O ATOM 195 CB THR A 15 0.762 6.643 -6.452 1.00 0.00 C ATOM 196 OG1 THR A 15 2.006 6.871 -7.123 1.00 0.00 O ATOM 197 CG2 THR A 15 0.648 7.575 -5.255 1.00 0.00 C ATOM 0 H THR A 15 1.225 4.707 -7.977 1.00 0.00 H new ATOM 0 HA THR A 15 1.315 5.010 -5.152 1.00 0.00 H new ATOM 0 HB THR A 15 -0.062 6.851 -7.134 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.060 7.809 -7.402 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.721 8.609 -5.591 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.312 7.420 -4.763 1.00 0.00 H new ATOM 0 HG23 THR A 15 1.454 7.364 -4.552 1.00 0.00 H new ATOM 205 N CYS A 16 -0.997 4.655 -4.322 1.00 0.00 N ATOM 206 CA CYS A 16 -2.331 4.355 -3.812 1.00 0.00 C ATOM 207 C CYS A 16 -2.776 5.406 -2.800 1.00 0.00 C ATOM 208 O CYS A 16 -2.023 6.323 -2.469 1.00 0.00 O ATOM 209 CB CYS A 16 -2.353 2.968 -3.168 1.00 0.00 C ATOM 210 SG CYS A 16 -1.115 2.737 -1.871 1.00 0.00 S ATOM 0 H CYS A 16 -0.269 4.685 -3.608 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.026 4.369 -4.652 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.342 2.790 -2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.197 2.217 -3.942 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.761 1.487 -1.827 1.00 0.00 H new ATOM 216 N LYS A 17 -4.004 5.269 -2.314 1.00 0.00 N ATOM 217 CA LYS A 17 -4.552 6.206 -1.340 1.00 0.00 C ATOM 218 C LYS A 17 -5.284 5.466 -0.225 1.00 0.00 C ATOM 219 O LYS A 17 -6.305 4.820 -0.462 1.00 0.00 O ATOM 220 CB LYS A 17 -5.503 7.188 -2.026 1.00 0.00 C ATOM 221 CG LYS A 17 -5.588 8.537 -1.333 1.00 0.00 C ATOM 222 CD LYS A 17 -6.684 8.556 -0.281 1.00 0.00 C ATOM 223 CE LYS A 17 -7.252 9.954 -0.093 1.00 0.00 C ATOM 224 NZ LYS A 17 -6.183 10.958 0.166 1.00 0.00 N ATOM 0 H LYS A 17 -4.640 4.517 -2.579 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.723 6.760 -0.900 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.177 7.338 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.499 6.747 -2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.631 8.768 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.778 9.315 -2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.482 7.874 -0.574 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.286 8.193 0.667 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.812 10.241 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.956 9.951 0.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.511 11.638 0.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.330 10.475 0.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.960 11.463 -0.715 1.00 0.00 H new ATOM 238 N VAL A 18 -4.757 5.566 0.991 1.00 0.00 N ATOM 239 CA VAL A 18 -5.363 4.909 2.143 1.00 0.00 C ATOM 240 C VAL A 18 -6.741 5.487 2.444 1.00 0.00 C ATOM 241 O VAL A 18 -6.861 6.588 2.980 1.00 0.00 O ATOM 242 CB VAL A 18 -4.477 5.044 3.396 1.00 0.00 C ATOM 243 CG1 VAL A 18 -5.191 4.484 4.617 1.00 0.00 C ATOM 244 CG2 VAL A 18 -3.143 4.346 3.182 1.00 0.00 C ATOM 0 H VAL A 18 -3.912 6.096 1.204 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.463 3.854 1.889 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.284 6.102 3.571 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.550 4.588 5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.119 5.032 4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.416 3.430 4.455 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.530 4.451 4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.314 3.288 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.628 4.797 2.334 1.00 0.00 H new ATOM 254 N VAL A 19 -7.781 4.735 2.095 1.00 0.00 N ATOM 255 CA VAL A 19 -9.152 5.172 2.329 1.00 0.00 C ATOM 256 C VAL A 19 -9.634 4.752 3.713 1.00 0.00 C ATOM 257 O VAL A 19 -10.519 5.383 4.292 1.00 0.00 O ATOM 258 CB VAL A 19 -10.112 4.600 1.268 1.00 0.00 C ATOM 259 CG1 VAL A 19 -9.977 5.363 -0.041 1.00 0.00 C ATOM 260 CG2 VAL A 19 -9.851 3.116 1.059 1.00 0.00 C ATOM 0 H VAL A 19 -7.700 3.821 1.650 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.153 6.260 2.261 1.00 0.00 H new ATOM 0 HB VAL A 19 -11.135 4.719 1.626 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.662 4.945 -0.778 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.218 6.413 0.124 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.954 5.278 -0.408 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.538 2.728 0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.824 2.971 0.723 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -10.004 2.584 1.998 1.00 0.00 H new ATOM 270 N TYR A 20 -9.046 3.683 4.239 1.00 0.00 N ATOM 271 CA TYR A 20 -9.417 3.177 5.555 1.00 0.00 C ATOM 272 C TYR A 20 -8.182 2.979 6.430 1.00 0.00 C ATOM 273 O TYR A 20 -7.308 2.172 6.116 1.00 0.00 O ATOM 274 CB TYR A 20 -10.178 1.857 5.422 1.00 0.00 C ATOM 275 CG TYR A 20 -11.608 2.027 4.960 1.00 0.00 C ATOM 276 CD1 TYR A 20 -11.916 2.129 3.609 1.00 0.00 C ATOM 277 CD2 TYR A 20 -12.652 2.085 5.876 1.00 0.00 C ATOM 278 CE1 TYR A 20 -13.220 2.285 3.183 1.00 0.00 C ATOM 279 CE2 TYR A 20 -13.960 2.239 5.459 1.00 0.00 C ATOM 280 CZ TYR A 20 -14.239 2.339 4.112 1.00 0.00 C ATOM 281 OH TYR A 20 -15.540 2.493 3.692 1.00 0.00 O ATOM 0 H TYR A 20 -8.311 3.150 3.774 1.00 0.00 H new ATOM 0 HA TYR A 20 -10.063 3.915 6.031 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.651 1.213 4.718 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -10.174 1.346 6.385 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.121 2.085 2.879 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.437 2.008 6.932 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.441 2.364 2.129 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -14.760 2.281 6.184 1.00 0.00 H new ATOM 0 HH TYR A 20 -16.135 2.511 4.470 1.00 0.00 H new ATOM 291 N SER A 21 -8.119 3.723 7.530 1.00 0.00 N ATOM 292 CA SER A 21 -6.991 3.632 8.450 1.00 0.00 C ATOM 293 C SER A 21 -6.776 2.192 8.905 1.00 0.00 C ATOM 294 O SER A 21 -7.696 1.375 8.871 1.00 0.00 O ATOM 295 CB SER A 21 -7.223 4.534 9.664 1.00 0.00 C ATOM 296 OG SER A 21 -8.330 4.087 10.427 1.00 0.00 O ATOM 0 H SER A 21 -8.835 4.395 7.806 1.00 0.00 H new ATOM 0 HA SER A 21 -6.096 3.965 7.924 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.329 4.547 10.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.395 5.558 9.333 1.00 0.00 H new ATOM 0 HG SER A 21 -8.456 4.679 11.198 1.00 0.00 H new ATOM 302 N TYR A 22 -5.554 1.890 9.330 1.00 0.00 N ATOM 303 CA TYR A 22 -5.216 0.548 9.791 1.00 0.00 C ATOM 304 C TYR A 22 -4.024 0.584 10.742 1.00 0.00 C ATOM 305 O TYR A 22 -2.923 0.985 10.364 1.00 0.00 O ATOM 306 CB TYR A 22 -4.904 -0.359 8.599 1.00 0.00 C ATOM 307 CG TYR A 22 -4.540 -1.772 8.993 1.00 0.00 C ATOM 308 CD1 TYR A 22 -5.524 -2.728 9.213 1.00 0.00 C ATOM 309 CD2 TYR A 22 -3.212 -2.152 9.144 1.00 0.00 C ATOM 310 CE1 TYR A 22 -5.196 -4.021 9.574 1.00 0.00 C ATOM 311 CE2 TYR A 22 -2.875 -3.443 9.503 1.00 0.00 C ATOM 312 CZ TYR A 22 -3.870 -4.373 9.718 1.00 0.00 C ATOM 313 OH TYR A 22 -3.539 -5.660 10.076 1.00 0.00 O ATOM 0 H TYR A 22 -4.782 2.555 9.365 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.076 0.148 10.329 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.770 -0.387 7.938 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.082 0.074 8.029 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.563 -2.456 9.100 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.430 -1.426 8.978 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.973 -4.752 9.742 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.838 -3.722 9.615 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.564 -5.743 10.133 1.00 0.00 H new ATOM 323 N LYS A 23 -4.252 0.160 11.981 1.00 0.00 N ATOM 324 CA LYS A 23 -3.199 0.140 12.989 1.00 0.00 C ATOM 325 C LYS A 23 -2.340 -1.114 12.854 1.00 0.00 C ATOM 326 O LYS A 23 -2.799 -2.223 13.124 1.00 0.00 O ATOM 327 CB LYS A 23 -3.806 0.206 14.392 1.00 0.00 C ATOM 328 CG LYS A 23 -2.774 0.150 15.505 1.00 0.00 C ATOM 329 CD LYS A 23 -3.306 0.764 16.790 1.00 0.00 C ATOM 330 CE LYS A 23 -3.243 2.283 16.750 1.00 0.00 C ATOM 331 NZ LYS A 23 -4.018 2.899 17.862 1.00 0.00 N ATOM 0 H LYS A 23 -5.157 -0.174 12.311 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.565 1.013 12.833 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.381 1.127 14.487 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.506 -0.620 14.515 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.489 -0.886 15.687 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.873 0.678 15.194 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.337 0.446 16.947 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.726 0.397 17.637 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.203 2.605 16.810 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.632 2.638 15.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.950 3.935 17.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.015 2.612 17.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.631 2.581 18.773 1.00 0.00 H new ATOM 345 N ALA A 24 -1.092 -0.929 12.437 1.00 0.00 N ATOM 346 CA ALA A 24 -0.169 -2.044 12.271 1.00 0.00 C ATOM 347 C ALA A 24 -0.009 -2.824 13.572 1.00 0.00 C ATOM 348 O ALA A 24 0.695 -2.390 14.484 1.00 0.00 O ATOM 349 CB ALA A 24 1.183 -1.543 11.784 1.00 0.00 C ATOM 0 H ALA A 24 -0.697 -0.017 12.208 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.585 -2.719 11.523 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.862 -2.387 11.665 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.060 -1.038 10.826 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.596 -0.845 12.512 1.00 0.00 H new ATOM 355 N SER A 25 -0.667 -3.976 13.651 1.00 0.00 N ATOM 356 CA SER A 25 -0.602 -4.813 14.843 1.00 0.00 C ATOM 357 C SER A 25 0.754 -5.506 14.946 1.00 0.00 C ATOM 358 O SER A 25 1.227 -5.805 16.042 1.00 0.00 O ATOM 359 CB SER A 25 -1.720 -5.857 14.820 1.00 0.00 C ATOM 360 OG SER A 25 -1.657 -6.697 15.960 1.00 0.00 O ATOM 0 H SER A 25 -1.251 -4.351 12.904 1.00 0.00 H new ATOM 0 HA SER A 25 -0.731 -4.172 15.715 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.688 -5.357 14.786 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.640 -6.460 13.915 1.00 0.00 H new ATOM 0 HG SER A 25 -2.383 -7.354 15.922 1.00 0.00 H new ATOM 366 N GLN A 26 1.372 -5.757 13.796 1.00 0.00 N ATOM 367 CA GLN A 26 2.673 -6.415 13.757 1.00 0.00 C ATOM 368 C GLN A 26 3.798 -5.390 13.654 1.00 0.00 C ATOM 369 O GLN A 26 3.631 -4.302 13.104 1.00 0.00 O ATOM 370 CB GLN A 26 2.741 -7.385 12.577 1.00 0.00 C ATOM 371 CG GLN A 26 1.842 -8.601 12.735 1.00 0.00 C ATOM 372 CD GLN A 26 1.667 -9.370 11.441 1.00 0.00 C ATOM 373 OE1 GLN A 26 2.573 -10.075 10.996 1.00 0.00 O ATOM 374 NE2 GLN A 26 0.496 -9.238 10.827 1.00 0.00 N ATOM 0 H GLN A 26 0.993 -5.515 12.880 1.00 0.00 H new ATOM 0 HA GLN A 26 2.799 -6.973 14.685 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.464 -6.855 11.666 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.771 -7.719 12.451 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.262 -9.263 13.492 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.865 -8.281 13.098 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.227 -8.643 11.231 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.321 -9.732 9.952 1.00 0.00 H new ATOM 383 N PRO A 27 4.972 -5.745 14.196 1.00 0.00 N ATOM 384 CA PRO A 27 6.149 -4.870 14.178 1.00 0.00 C ATOM 385 C PRO A 27 6.731 -4.711 12.778 1.00 0.00 C ATOM 386 O PRO A 27 7.488 -3.777 12.513 1.00 0.00 O ATOM 387 CB PRO A 27 7.142 -5.592 15.092 1.00 0.00 C ATOM 388 CG PRO A 27 6.738 -7.025 15.034 1.00 0.00 C ATOM 389 CD PRO A 27 5.243 -7.027 14.868 1.00 0.00 C ATOM 0 HA PRO A 27 5.909 -3.857 14.503 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.167 -5.456 14.748 1.00 0.00 H new ATOM 0 HB3 PRO A 27 7.093 -5.208 16.111 1.00 0.00 H new ATOM 0 HG2 PRO A 27 7.224 -7.534 14.202 1.00 0.00 H new ATOM 0 HG3 PRO A 27 7.030 -7.550 15.943 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.906 -7.873 14.269 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.732 -7.093 15.829 1.00 0.00 H new ATOM 397 N ASP A 28 6.374 -5.628 11.886 1.00 0.00 N ATOM 398 CA ASP A 28 6.860 -5.588 10.512 1.00 0.00 C ATOM 399 C ASP A 28 5.858 -4.887 9.601 1.00 0.00 C ATOM 400 O ASP A 28 6.192 -4.489 8.485 1.00 0.00 O ATOM 401 CB ASP A 28 7.127 -7.005 10.002 1.00 0.00 C ATOM 402 CG ASP A 28 6.141 -8.015 10.555 1.00 0.00 C ATOM 403 OD1 ASP A 28 6.363 -8.506 11.682 1.00 0.00 O ATOM 404 OD2 ASP A 28 5.147 -8.315 9.862 1.00 0.00 O ATOM 0 H ASP A 28 5.750 -6.408 12.090 1.00 0.00 H new ATOM 0 HA ASP A 28 7.792 -5.023 10.499 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.077 -7.011 8.913 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.139 -7.302 10.276 1.00 0.00 H new ATOM 409 N GLU A 29 4.628 -4.740 10.084 1.00 0.00 N ATOM 410 CA GLU A 29 3.578 -4.088 9.311 1.00 0.00 C ATOM 411 C GLU A 29 3.855 -2.594 9.168 1.00 0.00 C ATOM 412 O GLU A 29 4.870 -2.090 9.650 1.00 0.00 O ATOM 413 CB GLU A 29 2.216 -4.304 9.976 1.00 0.00 C ATOM 414 CG GLU A 29 1.521 -5.582 9.538 1.00 0.00 C ATOM 415 CD GLU A 29 0.741 -5.409 8.249 1.00 0.00 C ATOM 416 OE1 GLU A 29 -0.083 -4.474 8.175 1.00 0.00 O ATOM 417 OE2 GLU A 29 0.955 -6.209 7.314 1.00 0.00 O ATOM 0 H GLU A 29 4.335 -5.063 11.006 1.00 0.00 H new ATOM 0 HA GLU A 29 3.564 -4.534 8.317 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.348 -4.325 11.058 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.572 -3.454 9.750 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.264 -6.368 9.406 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.844 -5.912 10.326 1.00 0.00 H new ATOM 424 N LEU A 30 2.946 -1.891 8.501 1.00 0.00 N ATOM 425 CA LEU A 30 3.092 -0.455 8.293 1.00 0.00 C ATOM 426 C LEU A 30 1.837 0.290 8.737 1.00 0.00 C ATOM 427 O LEU A 30 0.760 0.111 8.167 1.00 0.00 O ATOM 428 CB LEU A 30 3.378 -0.160 6.819 1.00 0.00 C ATOM 429 CG LEU A 30 4.172 1.116 6.532 1.00 0.00 C ATOM 430 CD1 LEU A 30 3.420 2.337 7.037 1.00 0.00 C ATOM 431 CD2 LEU A 30 5.553 1.038 7.166 1.00 0.00 C ATOM 0 H LEU A 30 2.101 -2.292 8.095 1.00 0.00 H new ATOM 0 HA LEU A 30 3.931 -0.109 8.897 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.923 -1.005 6.399 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.427 -0.099 6.290 1.00 0.00 H new ATOM 0 HG LEU A 30 4.294 1.211 5.453 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.000 3.235 6.824 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.454 2.402 6.537 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.267 2.251 8.113 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.104 1.954 6.952 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.452 0.919 8.245 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.094 0.185 6.756 1.00 0.00 H new ATOM 443 N THR A 31 1.983 1.129 9.758 1.00 0.00 N ATOM 444 CA THR A 31 0.863 1.902 10.279 1.00 0.00 C ATOM 445 C THR A 31 0.376 2.922 9.256 1.00 0.00 C ATOM 446 O THR A 31 1.103 3.848 8.895 1.00 0.00 O ATOM 447 CB THR A 31 1.242 2.636 11.579 1.00 0.00 C ATOM 448 OG1 THR A 31 2.132 1.827 12.356 1.00 0.00 O ATOM 449 CG2 THR A 31 0.002 2.965 12.397 1.00 0.00 C ATOM 0 H THR A 31 2.867 1.290 10.241 1.00 0.00 H new ATOM 0 HA THR A 31 0.062 1.194 10.492 1.00 0.00 H new ATOM 0 HB THR A 31 1.739 3.569 11.312 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.370 2.301 13.180 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.295 3.483 13.310 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.660 3.605 11.813 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.519 2.043 12.654 1.00 0.00 H new ATOM 457 N ILE A 32 -0.857 2.747 8.794 1.00 0.00 N ATOM 458 CA ILE A 32 -1.441 3.655 7.814 1.00 0.00 C ATOM 459 C ILE A 32 -2.638 4.398 8.397 1.00 0.00 C ATOM 460 O ILE A 32 -3.224 3.967 9.390 1.00 0.00 O ATOM 461 CB ILE A 32 -1.885 2.903 6.545 1.00 0.00 C ATOM 462 CG1 ILE A 32 -2.908 1.822 6.899 1.00 0.00 C ATOM 463 CG2 ILE A 32 -0.682 2.293 5.843 1.00 0.00 C ATOM 464 CD1 ILE A 32 -3.527 1.157 5.689 1.00 0.00 C ATOM 0 H ILE A 32 -1.471 1.985 9.082 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.666 4.374 7.548 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.356 3.613 5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.424 1.063 7.513 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.699 2.265 7.504 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.012 1.765 4.948 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.015 3.083 5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.185 1.593 6.515 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.242 0.402 6.015 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.040 1.906 5.085 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.746 0.684 5.094 1.00 0.00 H new ATOM 476 N GLU A 33 -2.997 5.515 7.772 1.00 0.00 N ATOM 477 CA GLU A 33 -4.126 6.316 8.229 1.00 0.00 C ATOM 478 C GLU A 33 -4.831 6.984 7.052 1.00 0.00 C ATOM 479 O GLU A 33 -4.190 7.406 6.090 1.00 0.00 O ATOM 480 CB GLU A 33 -3.656 7.379 9.224 1.00 0.00 C ATOM 481 CG GLU A 33 -3.689 6.915 10.671 1.00 0.00 C ATOM 482 CD GLU A 33 -3.061 7.917 11.620 1.00 0.00 C ATOM 483 OE1 GLU A 33 -3.679 8.974 11.863 1.00 0.00 O ATOM 484 OE2 GLU A 33 -1.949 7.643 12.119 1.00 0.00 O ATOM 0 H GLU A 33 -2.523 5.885 6.948 1.00 0.00 H new ATOM 0 HA GLU A 33 -4.833 5.651 8.725 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.639 7.678 8.970 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -4.284 8.264 9.121 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.723 6.737 10.968 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -3.165 5.963 10.755 1.00 0.00 H new ATOM 491 N GLU A 34 -6.155 7.073 7.136 1.00 0.00 N ATOM 492 CA GLU A 34 -6.947 7.687 6.077 1.00 0.00 C ATOM 493 C GLU A 34 -6.259 8.938 5.538 1.00 0.00 C ATOM 494 O GLU A 34 -5.598 9.665 6.281 1.00 0.00 O ATOM 495 CB GLU A 34 -8.343 8.042 6.595 1.00 0.00 C ATOM 496 CG GLU A 34 -9.288 8.532 5.510 1.00 0.00 C ATOM 497 CD GLU A 34 -10.745 8.438 5.920 1.00 0.00 C ATOM 498 OE1 GLU A 34 -11.212 9.330 6.657 1.00 0.00 O ATOM 499 OE2 GLU A 34 -11.417 7.471 5.503 1.00 0.00 O ATOM 0 H GLU A 34 -6.701 6.728 7.926 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.041 6.967 5.264 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.777 7.165 7.075 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.252 8.812 7.361 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.049 9.567 5.266 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.131 7.946 4.604 1.00 0.00 H new ATOM 506 N HIS A 35 -6.419 9.182 4.241 1.00 0.00 N ATOM 507 CA HIS A 35 -5.813 10.345 3.602 1.00 0.00 C ATOM 508 C HIS A 35 -4.291 10.242 3.617 1.00 0.00 C ATOM 509 O HIS A 35 -3.598 11.209 3.932 1.00 0.00 O ATOM 510 CB HIS A 35 -6.256 11.629 4.305 1.00 0.00 C ATOM 511 CG HIS A 35 -7.742 11.747 4.457 1.00 0.00 C ATOM 512 ND1 HIS A 35 -8.615 11.664 3.393 1.00 0.00 N ATOM 513 CD2 HIS A 35 -8.507 11.940 5.556 1.00 0.00 C ATOM 514 CE1 HIS A 35 -9.854 11.804 3.832 1.00 0.00 C ATOM 515 NE2 HIS A 35 -9.816 11.972 5.141 1.00 0.00 N ATOM 0 H HIS A 35 -6.963 8.591 3.612 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.147 10.374 2.565 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.794 11.672 5.291 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -5.887 12.487 3.743 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.154 12.049 6.571 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -10.746 11.784 3.223 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.627 12.104 5.746 1.00 0.00 H new ATOM 524 N GLU A 36 -3.779 9.064 3.276 1.00 0.00 N ATOM 525 CA GLU A 36 -2.339 8.836 3.253 1.00 0.00 C ATOM 526 C GLU A 36 -1.915 8.167 1.948 1.00 0.00 C ATOM 527 O GLU A 36 -2.001 6.948 1.806 1.00 0.00 O ATOM 528 CB GLU A 36 -1.918 7.970 4.442 1.00 0.00 C ATOM 529 CG GLU A 36 -0.412 7.833 4.593 1.00 0.00 C ATOM 530 CD GLU A 36 -0.006 7.337 5.967 1.00 0.00 C ATOM 531 OE1 GLU A 36 -0.289 6.162 6.280 1.00 0.00 O ATOM 532 OE2 GLU A 36 0.595 8.124 6.729 1.00 0.00 O ATOM 0 H GLU A 36 -4.339 8.253 3.012 1.00 0.00 H new ATOM 0 HA GLU A 36 -1.843 9.804 3.324 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.329 8.399 5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -2.355 6.978 4.331 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.036 7.144 3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.057 8.799 4.406 1.00 0.00 H new ATOM 539 N VAL A 37 -1.458 8.976 0.997 1.00 0.00 N ATOM 540 CA VAL A 37 -1.021 8.465 -0.296 1.00 0.00 C ATOM 541 C VAL A 37 0.329 7.765 -0.182 1.00 0.00 C ATOM 542 O VAL A 37 1.337 8.387 0.159 1.00 0.00 O ATOM 543 CB VAL A 37 -0.916 9.593 -1.340 1.00 0.00 C ATOM 544 CG1 VAL A 37 -0.427 9.045 -2.672 1.00 0.00 C ATOM 545 CG2 VAL A 37 -2.256 10.294 -1.502 1.00 0.00 C ATOM 0 H VAL A 37 -1.381 9.988 1.098 1.00 0.00 H new ATOM 0 HA VAL A 37 -1.773 7.747 -0.623 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.189 10.325 -0.987 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.359 9.857 -3.397 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.556 8.593 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.127 8.292 -3.035 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.164 11.088 -2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.005 9.575 -1.832 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.560 10.723 -0.547 1.00 0.00 H new ATOM 555 N LEU A 38 0.344 6.469 -0.470 1.00 0.00 N ATOM 556 CA LEU A 38 1.571 5.683 -0.401 1.00 0.00 C ATOM 557 C LEU A 38 2.036 5.276 -1.795 1.00 0.00 C ATOM 558 O LEU A 38 1.366 5.554 -2.789 1.00 0.00 O ATOM 559 CB LEU A 38 1.355 4.438 0.461 1.00 0.00 C ATOM 560 CG LEU A 38 0.620 4.657 1.784 1.00 0.00 C ATOM 561 CD1 LEU A 38 -0.001 3.357 2.271 1.00 0.00 C ATOM 562 CD2 LEU A 38 1.565 5.224 2.833 1.00 0.00 C ATOM 0 H LEU A 38 -0.480 5.939 -0.754 1.00 0.00 H new ATOM 0 HA LEU A 38 2.345 6.302 0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.797 3.707 -0.125 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.328 3.997 0.678 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.180 5.378 1.617 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.520 3.532 3.214 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.711 2.992 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.782 2.613 2.421 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.024 5.373 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.387 4.527 2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.962 6.179 2.487 1.00 0.00 H new ATOM 574 N GLU A 39 3.187 4.614 -1.860 1.00 0.00 N ATOM 575 CA GLU A 39 3.741 4.167 -3.133 1.00 0.00 C ATOM 576 C GLU A 39 4.074 2.679 -3.088 1.00 0.00 C ATOM 577 O GLU A 39 5.075 2.273 -2.498 1.00 0.00 O ATOM 578 CB GLU A 39 4.995 4.972 -3.480 1.00 0.00 C ATOM 579 CG GLU A 39 5.519 4.707 -4.881 1.00 0.00 C ATOM 580 CD GLU A 39 6.804 5.457 -5.174 1.00 0.00 C ATOM 581 OE1 GLU A 39 7.863 5.047 -4.654 1.00 0.00 O ATOM 582 OE2 GLU A 39 6.751 6.454 -5.924 1.00 0.00 O ATOM 0 H GLU A 39 3.754 4.375 -1.046 1.00 0.00 H new ATOM 0 HA GLU A 39 2.989 4.330 -3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.774 6.035 -3.379 1.00 0.00 H new ATOM 0 HB3 GLU A 39 5.778 4.739 -2.758 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.690 3.638 -5.005 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.761 4.995 -5.609 1.00 0.00 H new ATOM 589 N VAL A 40 3.228 1.869 -3.718 1.00 0.00 N ATOM 590 CA VAL A 40 3.433 0.426 -3.751 1.00 0.00 C ATOM 591 C VAL A 40 4.617 0.059 -4.639 1.00 0.00 C ATOM 592 O VAL A 40 4.528 0.119 -5.865 1.00 0.00 O ATOM 593 CB VAL A 40 2.177 -0.307 -4.260 1.00 0.00 C ATOM 594 CG1 VAL A 40 2.413 -1.809 -4.294 1.00 0.00 C ATOM 595 CG2 VAL A 40 0.974 0.032 -3.393 1.00 0.00 C ATOM 0 H VAL A 40 2.395 2.188 -4.212 1.00 0.00 H new ATOM 0 HA VAL A 40 3.639 0.112 -2.728 1.00 0.00 H new ATOM 0 HB VAL A 40 1.969 0.028 -5.276 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.515 -2.310 -4.656 1.00 0.00 H new ATOM 0 HG12 VAL A 40 3.246 -2.031 -4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.647 -2.163 -3.290 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.096 -0.494 -3.767 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.169 -0.273 -2.365 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.794 1.107 -3.425 1.00 0.00 H new ATOM 605 N ILE A 41 5.724 -0.321 -4.011 1.00 0.00 N ATOM 606 CA ILE A 41 6.926 -0.699 -4.744 1.00 0.00 C ATOM 607 C ILE A 41 6.995 -2.209 -4.945 1.00 0.00 C ATOM 608 O ILE A 41 7.466 -2.686 -5.977 1.00 0.00 O ATOM 609 CB ILE A 41 8.200 -0.231 -4.016 1.00 0.00 C ATOM 610 CG1 ILE A 41 8.231 -0.785 -2.590 1.00 0.00 C ATOM 611 CG2 ILE A 41 8.274 1.288 -4.001 1.00 0.00 C ATOM 612 CD1 ILE A 41 9.488 -0.424 -1.828 1.00 0.00 C ATOM 0 H ILE A 41 5.814 -0.375 -2.996 1.00 0.00 H new ATOM 0 HA ILE A 41 6.871 -0.207 -5.715 1.00 0.00 H new ATOM 0 HB ILE A 41 9.068 -0.612 -4.553 1.00 0.00 H new ATOM 0 HG12 ILE A 41 7.365 -0.410 -2.044 1.00 0.00 H new ATOM 0 HG13 ILE A 41 8.138 -1.870 -2.628 1.00 0.00 H new ATOM 0 HG21 ILE A 41 9.180 1.603 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 41 8.293 1.661 -5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 41 7.402 1.690 -3.484 1.00 0.00 H new ATOM 0 HD11 ILE A 41 9.441 -0.850 -0.826 1.00 0.00 H new ATOM 0 HD12 ILE A 41 10.358 -0.822 -2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 41 9.572 0.660 -1.758 1.00 0.00 H new ATOM 624 N GLU A 42 6.520 -2.955 -3.953 1.00 0.00 N ATOM 625 CA GLU A 42 6.527 -4.412 -4.022 1.00 0.00 C ATOM 626 C GLU A 42 5.147 -4.978 -3.700 1.00 0.00 C ATOM 627 O GLU A 42 4.313 -4.304 -3.095 1.00 0.00 O ATOM 628 CB GLU A 42 7.565 -4.986 -3.056 1.00 0.00 C ATOM 629 CG GLU A 42 8.973 -5.018 -3.624 1.00 0.00 C ATOM 630 CD GLU A 42 9.616 -3.646 -3.670 1.00 0.00 C ATOM 631 OE1 GLU A 42 10.153 -3.208 -2.630 1.00 0.00 O ATOM 632 OE2 GLU A 42 9.581 -3.009 -4.743 1.00 0.00 O ATOM 0 H GLU A 42 6.126 -2.575 -3.092 1.00 0.00 H new ATOM 0 HA GLU A 42 6.791 -4.701 -5.039 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.565 -4.393 -2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.271 -5.998 -2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.589 -5.684 -3.020 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.945 -5.436 -4.630 1.00 0.00 H new ATOM 639 N ASP A 43 4.914 -6.221 -4.108 1.00 0.00 N ATOM 640 CA ASP A 43 3.636 -6.879 -3.863 1.00 0.00 C ATOM 641 C ASP A 43 3.639 -7.585 -2.510 1.00 0.00 C ATOM 642 O ASP A 43 2.928 -8.568 -2.310 1.00 0.00 O ATOM 643 CB ASP A 43 3.334 -7.885 -4.975 1.00 0.00 C ATOM 644 CG ASP A 43 2.041 -8.639 -4.739 1.00 0.00 C ATOM 645 OD1 ASP A 43 1.117 -8.057 -4.131 1.00 0.00 O ATOM 646 OD2 ASP A 43 1.951 -9.810 -5.162 1.00 0.00 O ATOM 0 H ASP A 43 5.593 -6.793 -4.610 1.00 0.00 H new ATOM 0 HA ASP A 43 2.858 -6.115 -3.853 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.276 -7.361 -5.929 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.157 -8.596 -5.051 1.00 0.00 H new ATOM 651 N GLY A 44 4.447 -7.076 -1.584 1.00 0.00 N ATOM 652 CA GLY A 44 4.528 -7.670 -0.263 1.00 0.00 C ATOM 653 C GLY A 44 4.852 -9.150 -0.312 1.00 0.00 C ATOM 654 O GLY A 44 5.112 -9.700 -1.382 1.00 0.00 O ATOM 0 H GLY A 44 5.046 -6.263 -1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 44 5.292 -7.153 0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.580 -7.526 0.256 1.00 0.00 H new ATOM 714 N TRP A 49 -1.375 -9.040 0.574 1.00 0.00 N ATOM 715 CA TRP A 49 -0.694 -7.881 1.140 1.00 0.00 C ATOM 716 C TRP A 49 0.319 -7.309 0.155 1.00 0.00 C ATOM 717 O TRP A 49 0.675 -7.957 -0.830 1.00 0.00 O ATOM 718 CB TRP A 49 0.006 -8.263 2.446 1.00 0.00 C ATOM 719 CG TRP A 49 -0.907 -8.913 3.441 1.00 0.00 C ATOM 720 CD1 TRP A 49 -1.547 -10.112 3.304 1.00 0.00 C ATOM 721 CD2 TRP A 49 -1.283 -8.399 4.723 1.00 0.00 C ATOM 722 NE1 TRP A 49 -2.298 -10.374 4.425 1.00 0.00 N ATOM 723 CE2 TRP A 49 -2.152 -9.339 5.310 1.00 0.00 C ATOM 724 CE3 TRP A 49 -0.968 -7.238 5.433 1.00 0.00 C ATOM 725 CZ2 TRP A 49 -2.709 -9.150 6.572 1.00 0.00 C ATOM 726 CZ3 TRP A 49 -1.522 -7.052 6.686 1.00 0.00 C ATOM 727 CH2 TRP A 49 -2.384 -8.004 7.245 1.00 0.00 C ATOM 0 HA TRP A 49 -1.443 -7.116 1.347 1.00 0.00 H new ATOM 0 HB2 TRP A 49 0.830 -8.940 2.223 1.00 0.00 H new ATOM 0 HB3 TRP A 49 0.440 -7.368 2.892 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -1.474 -10.759 2.442 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -2.871 -11.205 4.574 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -0.303 -6.499 5.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -3.374 -9.882 7.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.286 -6.157 7.243 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.800 -7.830 8.226 1.00 0.00 H new ATOM 738 N VAL A 50 0.780 -6.093 0.426 1.00 0.00 N ATOM 739 CA VAL A 50 1.754 -5.435 -0.437 1.00 0.00 C ATOM 740 C VAL A 50 2.705 -4.561 0.373 1.00 0.00 C ATOM 741 O VAL A 50 2.476 -4.306 1.556 1.00 0.00 O ATOM 742 CB VAL A 50 1.062 -4.567 -1.506 1.00 0.00 C ATOM 743 CG1 VAL A 50 0.196 -5.428 -2.413 1.00 0.00 C ATOM 744 CG2 VAL A 50 0.235 -3.472 -0.848 1.00 0.00 C ATOM 0 H VAL A 50 0.495 -5.543 1.236 1.00 0.00 H new ATOM 0 HA VAL A 50 2.322 -6.224 -0.931 1.00 0.00 H new ATOM 0 HB VAL A 50 1.829 -4.093 -2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -0.285 -4.798 -3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 50 0.818 -6.173 -2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -0.566 -5.931 -1.818 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -0.247 -2.868 -1.617 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -0.526 -3.924 -0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 50 0.885 -2.839 -0.244 1.00 0.00 H new ATOM 754 N LYS A 51 3.773 -4.103 -0.271 1.00 0.00 N ATOM 755 CA LYS A 51 4.759 -3.255 0.387 1.00 0.00 C ATOM 756 C LYS A 51 4.671 -1.820 -0.123 1.00 0.00 C ATOM 757 O LYS A 51 4.898 -1.557 -1.304 1.00 0.00 O ATOM 758 CB LYS A 51 6.169 -3.804 0.158 1.00 0.00 C ATOM 759 CG LYS A 51 7.133 -3.498 1.291 1.00 0.00 C ATOM 760 CD LYS A 51 8.459 -4.217 1.104 1.00 0.00 C ATOM 761 CE LYS A 51 9.114 -4.532 2.440 1.00 0.00 C ATOM 762 NZ LYS A 51 10.537 -4.942 2.277 1.00 0.00 N ATOM 0 H LYS A 51 3.978 -4.305 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 51 4.545 -3.255 1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.112 -4.884 0.023 1.00 0.00 H new ATOM 0 HB3 LYS A 51 6.566 -3.388 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 51 7.305 -2.423 1.343 1.00 0.00 H new ATOM 0 HG3 LYS A 51 6.687 -3.796 2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.298 -5.141 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.128 -3.599 0.506 1.00 0.00 H new ATOM 0 HE2 LYS A 51 9.060 -3.656 3.086 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.561 -5.329 2.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.948 -5.148 3.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 10.587 -5.793 1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.071 -4.172 1.826 1.00 0.00 H new ATOM 776 N ALA A 52 4.343 -0.896 0.774 1.00 0.00 N ATOM 777 CA ALA A 52 4.229 0.512 0.414 1.00 0.00 C ATOM 778 C ALA A 52 5.032 1.389 1.369 1.00 0.00 C ATOM 779 O ALA A 52 5.205 1.051 2.541 1.00 0.00 O ATOM 780 CB ALA A 52 2.769 0.938 0.405 1.00 0.00 C ATOM 0 H ALA A 52 4.152 -1.097 1.755 1.00 0.00 H new ATOM 0 HA ALA A 52 4.639 0.640 -0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.699 1.992 0.135 1.00 0.00 H new ATOM 0 HB2 ALA A 52 2.220 0.340 -0.322 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.340 0.789 1.396 1.00 0.00 H new ATOM 786 N ARG A 53 5.521 2.515 0.861 1.00 0.00 N ATOM 787 CA ARG A 53 6.307 3.440 1.669 1.00 0.00 C ATOM 788 C ARG A 53 5.547 4.742 1.900 1.00 0.00 C ATOM 789 O ARG A 53 4.963 5.304 0.975 1.00 0.00 O ATOM 790 CB ARG A 53 7.646 3.732 0.990 1.00 0.00 C ATOM 791 CG ARG A 53 8.499 4.746 1.736 1.00 0.00 C ATOM 792 CD ARG A 53 9.758 5.095 0.957 1.00 0.00 C ATOM 793 NE ARG A 53 9.464 5.896 -0.228 1.00 0.00 N ATOM 794 CZ ARG A 53 10.334 6.101 -1.211 1.00 0.00 C ATOM 795 NH1 ARG A 53 11.545 5.565 -1.151 1.00 0.00 N ATOM 796 NH2 ARG A 53 9.992 6.843 -2.257 1.00 0.00 N ATOM 0 H ARG A 53 5.387 2.809 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 53 6.492 2.972 2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.205 2.801 0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 53 7.460 4.099 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.918 5.651 1.915 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.773 4.345 2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 53 10.444 5.642 1.603 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.265 4.178 0.658 1.00 0.00 H new ATOM 0 HE ARG A 53 8.540 6.321 -0.305 1.00 0.00 H new ATOM 0 HH11 ARG A 53 11.811 4.994 -0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 53 12.211 5.724 -1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 53 9.061 7.256 -2.307 1.00 0.00 H new ATOM 0 HH22 ARG A 53 10.660 7.000 -3.011 1.00 0.00 H new ATOM 810 N ASN A 54 5.558 5.216 3.142 1.00 0.00 N ATOM 811 CA ASN A 54 4.868 6.451 3.495 1.00 0.00 C ATOM 812 C ASN A 54 5.783 7.658 3.307 1.00 0.00 C ATOM 813 O ASN A 54 6.932 7.520 2.888 1.00 0.00 O ATOM 814 CB ASN A 54 4.377 6.390 4.943 1.00 0.00 C ATOM 815 CG ASN A 54 5.340 5.646 5.849 1.00 0.00 C ATOM 816 OD1 ASN A 54 6.480 5.374 5.472 1.00 0.00 O ATOM 817 ND2 ASN A 54 4.884 5.313 7.051 1.00 0.00 N ATOM 0 H ASN A 54 6.037 4.763 3.920 1.00 0.00 H new ATOM 0 HA ASN A 54 4.010 6.561 2.832 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.237 7.403 5.320 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.403 5.902 4.973 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.486 4.811 7.704 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.932 5.559 7.321 1.00 0.00 H new ATOM 824 N LYS A 55 5.265 8.840 3.621 1.00 0.00 N ATOM 825 CA LYS A 55 6.034 10.072 3.489 1.00 0.00 C ATOM 826 C LYS A 55 7.280 10.033 4.369 1.00 0.00 C ATOM 827 O LYS A 55 8.334 10.544 3.992 1.00 0.00 O ATOM 828 CB LYS A 55 5.171 11.279 3.863 1.00 0.00 C ATOM 829 CG LYS A 55 4.563 11.185 5.252 1.00 0.00 C ATOM 830 CD LYS A 55 3.236 11.921 5.330 1.00 0.00 C ATOM 831 CE LYS A 55 3.434 13.429 5.354 1.00 0.00 C ATOM 832 NZ LYS A 55 3.837 13.956 4.020 1.00 0.00 N ATOM 0 H LYS A 55 4.315 8.971 3.969 1.00 0.00 H new ATOM 0 HA LYS A 55 6.347 10.165 2.449 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.778 12.182 3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.370 11.383 3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.415 10.138 5.516 1.00 0.00 H new ATOM 0 HG3 LYS A 55 5.256 11.603 5.983 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.617 11.648 4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.698 11.610 6.226 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.510 13.912 5.671 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.196 13.684 6.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.402 14.888 3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.872 14.047 3.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.519 13.301 3.277 1.00 0.00 H new ATOM 846 N VAL A 56 7.151 9.422 5.542 1.00 0.00 N ATOM 847 CA VAL A 56 8.267 9.313 6.474 1.00 0.00 C ATOM 848 C VAL A 56 9.365 8.417 5.914 1.00 0.00 C ATOM 849 O VAL A 56 10.520 8.499 6.330 1.00 0.00 O ATOM 850 CB VAL A 56 7.809 8.756 7.835 1.00 0.00 C ATOM 851 CG1 VAL A 56 6.913 9.758 8.548 1.00 0.00 C ATOM 852 CG2 VAL A 56 7.095 7.425 7.653 1.00 0.00 C ATOM 0 H VAL A 56 6.285 8.995 5.870 1.00 0.00 H new ATOM 0 HA VAL A 56 8.661 10.320 6.616 1.00 0.00 H new ATOM 0 HB VAL A 56 8.690 8.588 8.454 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.599 9.347 9.508 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.462 10.685 8.712 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.034 9.961 7.935 1.00 0.00 H new ATOM 0 HG21 VAL A 56 6.778 7.046 8.625 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.222 7.565 7.016 1.00 0.00 H new ATOM 0 HG23 VAL A 56 7.773 6.709 7.188 1.00 0.00 H new ATOM 862 N GLY A 57 8.997 7.560 4.967 1.00 0.00 N ATOM 863 CA GLY A 57 9.963 6.660 4.364 1.00 0.00 C ATOM 864 C GLY A 57 9.834 5.241 4.881 1.00 0.00 C ATOM 865 O GLY A 57 10.383 4.308 4.294 1.00 0.00 O ATOM 0 H GLY A 57 8.047 7.473 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.831 6.663 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.970 7.026 4.564 1.00 0.00 H new ATOM 869 N GLN A 58 9.109 5.077 5.982 1.00 0.00 N ATOM 870 CA GLN A 58 8.913 3.761 6.579 1.00 0.00 C ATOM 871 C GLN A 58 8.243 2.811 5.591 1.00 0.00 C ATOM 872 O GLN A 58 7.204 3.130 5.014 1.00 0.00 O ATOM 873 CB GLN A 58 8.068 3.874 7.849 1.00 0.00 C ATOM 874 CG GLN A 58 8.890 4.089 9.109 1.00 0.00 C ATOM 875 CD GLN A 58 8.029 4.288 10.341 1.00 0.00 C ATOM 876 OE1 GLN A 58 6.921 3.758 10.430 1.00 0.00 O ATOM 877 NE2 GLN A 58 8.535 5.054 11.300 1.00 0.00 N ATOM 0 H GLN A 58 8.647 5.839 6.479 1.00 0.00 H new ATOM 0 HA GLN A 58 9.892 3.357 6.838 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.367 4.701 7.737 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.475 2.967 7.963 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.544 3.231 9.262 1.00 0.00 H new ATOM 0 HG3 GLN A 58 9.532 4.959 8.975 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.458 5.473 11.184 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.001 5.223 12.153 1.00 0.00 H new ATOM 886 N VAL A 59 8.846 1.641 5.402 1.00 0.00 N ATOM 887 CA VAL A 59 8.308 0.644 4.485 1.00 0.00 C ATOM 888 C VAL A 59 7.924 -0.632 5.225 1.00 0.00 C ATOM 889 O VAL A 59 8.750 -1.243 5.901 1.00 0.00 O ATOM 890 CB VAL A 59 9.320 0.296 3.377 1.00 0.00 C ATOM 891 CG1 VAL A 59 8.662 -0.553 2.299 1.00 0.00 C ATOM 892 CG2 VAL A 59 9.913 1.564 2.780 1.00 0.00 C ATOM 0 H VAL A 59 9.707 1.361 5.872 1.00 0.00 H new ATOM 0 HA VAL A 59 7.418 1.080 4.031 1.00 0.00 H new ATOM 0 HB VAL A 59 10.130 -0.284 3.819 1.00 0.00 H new ATOM 0 HG11 VAL A 59 9.392 -0.789 1.525 1.00 0.00 H new ATOM 0 HG12 VAL A 59 8.290 -1.478 2.741 1.00 0.00 H new ATOM 0 HG13 VAL A 59 7.831 -0.002 1.858 1.00 0.00 H new ATOM 0 HG21 VAL A 59 10.626 1.300 1.999 1.00 0.00 H new ATOM 0 HG22 VAL A 59 9.116 2.172 2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 59 10.423 2.130 3.560 1.00 0.00 H new ATOM 902 N GLY A 60 6.662 -1.030 5.091 1.00 0.00 N ATOM 903 CA GLY A 60 6.190 -2.232 5.753 1.00 0.00 C ATOM 904 C GLY A 60 5.195 -3.006 4.910 1.00 0.00 C ATOM 905 O GLY A 60 5.214 -2.921 3.682 1.00 0.00 O ATOM 0 H GLY A 60 5.959 -0.542 4.536 1.00 0.00 H new ATOM 0 HA2 GLY A 60 7.041 -2.873 5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.726 -1.962 6.701 1.00 0.00 H new ATOM 909 N TYR A 61 4.325 -3.763 5.569 1.00 0.00 N ATOM 910 CA TYR A 61 3.321 -4.557 4.872 1.00 0.00 C ATOM 911 C TYR A 61 1.913 -4.122 5.265 1.00 0.00 C ATOM 912 O TYR A 61 1.636 -3.858 6.435 1.00 0.00 O ATOM 913 CB TYR A 61 3.513 -6.043 5.180 1.00 0.00 C ATOM 914 CG TYR A 61 4.874 -6.573 4.789 1.00 0.00 C ATOM 915 CD1 TYR A 61 5.284 -6.578 3.461 1.00 0.00 C ATOM 916 CD2 TYR A 61 5.750 -7.067 5.747 1.00 0.00 C ATOM 917 CE1 TYR A 61 6.526 -7.061 3.099 1.00 0.00 C ATOM 918 CE2 TYR A 61 6.995 -7.551 5.394 1.00 0.00 C ATOM 919 CZ TYR A 61 7.378 -7.546 4.069 1.00 0.00 C ATOM 920 OH TYR A 61 8.617 -8.027 3.712 1.00 0.00 O ATOM 0 H TYR A 61 4.295 -3.843 6.585 1.00 0.00 H new ATOM 0 HA TYR A 61 3.445 -4.395 3.801 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.362 -6.206 6.247 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.746 -6.615 4.658 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.620 -6.198 2.699 1.00 0.00 H new ATOM 0 HD2 TYR A 61 5.453 -7.073 6.785 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.828 -7.059 2.062 1.00 0.00 H new ATOM 0 HE2 TYR A 61 7.665 -7.931 6.151 1.00 0.00 H new ATOM 0 HH TYR A 61 9.094 -8.330 4.513 1.00 0.00 H new ATOM 930 N VAL A 62 1.026 -4.051 4.278 1.00 0.00 N ATOM 931 CA VAL A 62 -0.355 -3.650 4.518 1.00 0.00 C ATOM 932 C VAL A 62 -1.306 -4.347 3.551 1.00 0.00 C ATOM 933 O VAL A 62 -0.969 -4.623 2.400 1.00 0.00 O ATOM 934 CB VAL A 62 -0.529 -2.126 4.383 1.00 0.00 C ATOM 935 CG1 VAL A 62 0.294 -1.399 5.435 1.00 0.00 C ATOM 936 CG2 VAL A 62 -0.144 -1.668 2.984 1.00 0.00 C ATOM 0 H VAL A 62 1.239 -4.266 3.304 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.597 -3.947 5.538 1.00 0.00 H new ATOM 0 HB VAL A 62 -1.579 -1.882 4.545 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.158 -0.323 5.324 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.033 -1.705 6.429 1.00 0.00 H new ATOM 0 HG13 VAL A 62 1.348 -1.647 5.308 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.273 -0.588 2.906 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.898 -1.924 2.791 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.781 -2.163 2.251 1.00 0.00 H new ATOM 946 N PRO A 63 -2.526 -4.638 4.028 1.00 0.00 N ATOM 947 CA PRO A 63 -3.552 -5.306 3.222 1.00 0.00 C ATOM 948 C PRO A 63 -4.092 -4.409 2.113 1.00 0.00 C ATOM 949 O PRO A 63 -4.722 -3.387 2.382 1.00 0.00 O ATOM 950 CB PRO A 63 -4.652 -5.621 4.238 1.00 0.00 C ATOM 951 CG PRO A 63 -4.474 -4.608 5.316 1.00 0.00 C ATOM 952 CD PRO A 63 -2.997 -4.338 5.391 1.00 0.00 C ATOM 0 HA PRO A 63 -3.160 -6.186 2.711 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.641 -5.548 3.786 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.553 -6.634 4.627 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -5.026 -3.696 5.089 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -4.851 -4.981 6.268 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -2.791 -3.304 5.669 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -2.510 -4.971 6.133 1.00 0.00 H new ATOM 960 N GLU A 64 -3.842 -4.800 0.867 1.00 0.00 N ATOM 961 CA GLU A 64 -4.305 -4.030 -0.281 1.00 0.00 C ATOM 962 C GLU A 64 -5.779 -3.666 -0.135 1.00 0.00 C ATOM 963 O GLU A 64 -6.214 -2.600 -0.571 1.00 0.00 O ATOM 964 CB GLU A 64 -4.089 -4.820 -1.574 1.00 0.00 C ATOM 965 CG GLU A 64 -3.996 -3.947 -2.813 1.00 0.00 C ATOM 966 CD GLU A 64 -4.217 -4.727 -4.095 1.00 0.00 C ATOM 967 OE1 GLU A 64 -3.743 -5.879 -4.176 1.00 0.00 O ATOM 968 OE2 GLU A 64 -4.864 -4.185 -5.015 1.00 0.00 O ATOM 0 H GLU A 64 -3.322 -5.644 0.627 1.00 0.00 H new ATOM 0 HA GLU A 64 -3.724 -3.109 -0.325 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.174 -5.406 -1.483 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.909 -5.527 -1.699 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.735 -3.148 -2.746 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.015 -3.472 -2.846 1.00 0.00 H new ATOM 975 N LYS A 65 -6.545 -4.561 0.481 1.00 0.00 N ATOM 976 CA LYS A 65 -7.971 -4.336 0.687 1.00 0.00 C ATOM 977 C LYS A 65 -8.238 -2.899 1.125 1.00 0.00 C ATOM 978 O LYS A 65 -9.081 -2.212 0.550 1.00 0.00 O ATOM 979 CB LYS A 65 -8.515 -5.309 1.735 1.00 0.00 C ATOM 980 CG LYS A 65 -9.025 -6.613 1.147 1.00 0.00 C ATOM 981 CD LYS A 65 -10.500 -6.526 0.792 1.00 0.00 C ATOM 982 CE LYS A 65 -11.380 -6.687 2.023 1.00 0.00 C ATOM 983 NZ LYS A 65 -11.669 -5.378 2.672 1.00 0.00 N ATOM 0 H LYS A 65 -6.202 -5.449 0.846 1.00 0.00 H new ATOM 0 HA LYS A 65 -8.481 -4.509 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.729 -5.529 2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -9.324 -4.826 2.282 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.449 -6.861 0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.869 -7.421 1.862 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -10.706 -5.565 0.320 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -10.746 -7.299 0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -12.317 -7.167 1.740 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -10.888 -7.346 2.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -12.686 -5.311 2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -11.128 -5.302 3.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.395 -4.605 2.032 1.00 0.00 H new ATOM 997 N TYR A 66 -7.513 -2.452 2.144 1.00 0.00 N ATOM 998 CA TYR A 66 -7.672 -1.097 2.659 1.00 0.00 C ATOM 999 C TYR A 66 -7.076 -0.075 1.696 1.00 0.00 C ATOM 1000 O TYR A 66 -7.521 1.072 1.636 1.00 0.00 O ATOM 1001 CB TYR A 66 -7.009 -0.970 4.031 1.00 0.00 C ATOM 1002 CG TYR A 66 -7.787 -1.635 5.144 1.00 0.00 C ATOM 1003 CD1 TYR A 66 -8.285 -2.924 4.995 1.00 0.00 C ATOM 1004 CD2 TYR A 66 -8.024 -0.976 6.344 1.00 0.00 C ATOM 1005 CE1 TYR A 66 -8.996 -3.536 6.009 1.00 0.00 C ATOM 1006 CE2 TYR A 66 -8.733 -1.580 7.363 1.00 0.00 C ATOM 1007 CZ TYR A 66 -9.218 -2.860 7.191 1.00 0.00 C ATOM 1008 OH TYR A 66 -9.926 -3.466 8.204 1.00 0.00 O ATOM 0 H TYR A 66 -6.809 -3.008 2.630 1.00 0.00 H new ATOM 0 HA TYR A 66 -8.739 -0.896 2.759 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -6.012 -1.407 3.985 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -6.883 0.086 4.268 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -8.113 -3.456 4.071 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -7.647 0.027 6.482 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -9.376 -4.538 5.877 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -8.907 -1.053 8.290 1.00 0.00 H new ATOM 0 HH TYR A 66 -9.992 -2.855 8.968 1.00 0.00 H new ATOM 1018 N LEU A 67 -6.066 -0.499 0.945 1.00 0.00 N ATOM 1019 CA LEU A 67 -5.407 0.378 -0.017 1.00 0.00 C ATOM 1020 C LEU A 67 -6.329 0.687 -1.193 1.00 0.00 C ATOM 1021 O LEU A 67 -7.144 -0.145 -1.589 1.00 0.00 O ATOM 1022 CB LEU A 67 -4.115 -0.266 -0.523 1.00 0.00 C ATOM 1023 CG LEU A 67 -2.974 -0.365 0.489 1.00 0.00 C ATOM 1024 CD1 LEU A 67 -1.750 -1.004 -0.147 1.00 0.00 C ATOM 1025 CD2 LEU A 67 -2.632 1.010 1.044 1.00 0.00 C ATOM 0 H LEU A 67 -5.685 -1.445 0.983 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.166 1.314 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.348 -1.270 -0.877 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.762 0.302 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.301 -0.997 1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.948 -1.066 0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.002 -2.006 -0.495 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.421 -0.399 -0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.818 0.920 1.763 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.326 1.666 0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.508 1.431 1.538 1.00 0.00 H new ATOM 1037 N GLN A 68 -6.192 1.888 -1.745 1.00 0.00 N ATOM 1038 CA GLN A 68 -7.012 2.306 -2.876 1.00 0.00 C ATOM 1039 C GLN A 68 -6.153 2.541 -4.114 1.00 0.00 C ATOM 1040 O GLN A 68 -5.702 3.659 -4.366 1.00 0.00 O ATOM 1041 CB GLN A 68 -7.787 3.578 -2.530 1.00 0.00 C ATOM 1042 CG GLN A 68 -8.887 3.911 -3.525 1.00 0.00 C ATOM 1043 CD GLN A 68 -9.678 5.142 -3.130 1.00 0.00 C ATOM 1044 OE1 GLN A 68 -10.978 4.969 -2.921 1.00 0.00 O flip ATOM 1045 NE2 GLN A 68 -9.127 6.238 -3.014 1.00 0.00 N flip ATOM 0 H GLN A 68 -5.522 2.588 -1.428 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.720 1.506 -3.093 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.227 3.467 -1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.090 4.415 -2.478 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -8.446 4.068 -4.509 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -9.564 3.061 -3.611 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -8.125 6.326 -3.184 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -9.673 7.058 -2.748 1.00 0.00 H new ATOM 1054 N PHE A 69 -5.928 1.481 -4.883 1.00 0.00 N ATOM 1055 CA PHE A 69 -5.121 1.572 -6.094 1.00 0.00 C ATOM 1056 C PHE A 69 -5.811 2.440 -7.143 1.00 0.00 C ATOM 1057 O PHE A 69 -7.027 2.629 -7.127 1.00 0.00 O ATOM 1058 CB PHE A 69 -4.858 0.176 -6.663 1.00 0.00 C ATOM 1059 CG PHE A 69 -3.741 -0.552 -5.973 1.00 0.00 C ATOM 1060 CD1 PHE A 69 -3.750 -0.719 -4.598 1.00 0.00 C ATOM 1061 CD2 PHE A 69 -2.680 -1.069 -6.699 1.00 0.00 C ATOM 1062 CE1 PHE A 69 -2.724 -1.389 -3.959 1.00 0.00 C ATOM 1063 CE2 PHE A 69 -1.651 -1.740 -6.066 1.00 0.00 C ATOM 1064 CZ PHE A 69 -1.672 -1.899 -4.695 1.00 0.00 C ATOM 0 H PHE A 69 -6.293 0.549 -4.689 1.00 0.00 H new ATOM 0 HA PHE A 69 -4.170 2.035 -5.833 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.770 -0.417 -6.586 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -4.623 0.263 -7.724 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -4.569 -0.321 -4.018 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -2.657 -0.946 -7.772 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -2.745 -1.514 -2.886 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -0.831 -2.140 -6.644 1.00 0.00 H new ATOM 0 HZ PHE A 69 -0.867 -2.421 -4.199 1.00 0.00 H new ATOM 1074 N PRO A 70 -5.015 2.980 -8.078 1.00 0.00 N ATOM 1075 CA PRO A 70 -5.526 3.837 -9.153 1.00 0.00 C ATOM 1076 C PRO A 70 -6.357 3.060 -10.168 1.00 0.00 C ATOM 1077 O PRO A 70 -5.823 2.514 -11.135 1.00 0.00 O ATOM 1078 CB PRO A 70 -4.254 4.382 -9.807 1.00 0.00 C ATOM 1079 CG PRO A 70 -3.208 3.364 -9.507 1.00 0.00 C ATOM 1080 CD PRO A 70 -3.557 2.797 -8.159 1.00 0.00 C ATOM 0 HA PRO A 70 -6.192 4.612 -8.775 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -4.385 4.510 -10.881 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.986 5.357 -9.400 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -3.194 2.583 -10.267 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -2.216 3.815 -9.496 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -3.279 1.746 -8.081 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -3.041 3.323 -7.356 1.00 0.00 H new