USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 186 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 15 CYS SG : rot 116:sc= -1.84! USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= -1.01 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.65! K(o=-13!,f=-14) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.371 X(o=-13,f=-14) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.22! K(o=-13!,f=-14) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.204 X(o=0.2,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.63! C(o=-4.6!,f=-5.4!) USER MOD Single : A 30 GLN : amide:sc= -1.27 K(o=-1.3,f=-0.19) USER MOD Single : A 33 SER OG : rot -60:sc= 0.69 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.564 -10.640 -4.022 1.00 0.00 N ATOM 125 CA PRO A 12 -9.412 -10.204 -2.908 1.00 0.00 C ATOM 126 C PRO A 12 -9.160 -8.750 -2.523 1.00 0.00 C ATOM 127 O PRO A 12 -10.098 -7.992 -2.276 1.00 0.00 O ATOM 128 CB PRO A 12 -9.004 -11.138 -1.766 1.00 0.00 C ATOM 129 CG PRO A 12 -7.612 -11.554 -2.095 1.00 0.00 C ATOM 130 CD PRO A 12 -7.540 -11.609 -3.596 1.00 0.00 C ATOM 0 HA PRO A 12 -10.472 -10.252 -3.159 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.048 -10.629 -0.803 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.670 -11.999 -1.702 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.888 -10.844 -1.695 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.381 -12.525 -1.657 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.550 -11.335 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.752 -12.610 -3.972 1.00 0.00 H new ATOM 138 N TYR A 13 -7.889 -8.368 -2.473 1.00 0.00 N ATOM 139 CA TYR A 13 -7.514 -7.005 -2.116 1.00 0.00 C ATOM 140 C TYR A 13 -7.477 -6.109 -3.350 1.00 0.00 C ATOM 141 O TYR A 13 -7.007 -6.515 -4.413 1.00 0.00 O ATOM 142 CB TYR A 13 -6.151 -6.993 -1.422 1.00 0.00 C ATOM 143 CG TYR A 13 -5.922 -8.184 -0.519 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.990 -8.874 0.041 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.635 -8.621 -0.226 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.785 -9.962 0.867 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.420 -9.709 0.597 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.498 -10.376 1.142 1.00 0.00 C ATOM 149 OH TYR A 13 -5.289 -11.460 1.963 1.00 0.00 O ATOM 0 H TYR A 13 -7.101 -8.983 -2.675 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.267 -6.617 -1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.367 -6.965 -2.179 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.059 -6.079 -0.835 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.999 -8.554 -0.173 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.789 -8.101 -0.649 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.627 -10.485 1.295 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.414 -10.036 0.813 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.327 -11.621 2.054 1.00 0.00 H new ATOM 159 N LYS A 14 -7.974 -4.886 -3.200 1.00 0.00 N ATOM 160 CA LYS A 14 -7.997 -3.929 -4.300 1.00 0.00 C ATOM 161 C LYS A 14 -8.034 -2.497 -3.775 1.00 0.00 C ATOM 162 O LYS A 14 -8.801 -2.178 -2.865 1.00 0.00 O ATOM 163 CB LYS A 14 -9.208 -4.184 -5.201 1.00 0.00 C ATOM 164 CG LYS A 14 -9.755 -2.928 -5.856 1.00 0.00 C ATOM 165 CD LYS A 14 -11.012 -3.220 -6.659 1.00 0.00 C ATOM 166 CE LYS A 14 -10.681 -3.586 -8.097 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.872 -4.110 -8.824 1.00 0.00 N ATOM 0 H LYS A 14 -8.367 -4.534 -2.327 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.085 -4.061 -4.882 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.929 -4.896 -5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.998 -4.649 -4.611 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.976 -2.184 -5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.996 -2.497 -6.510 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.562 -4.037 -6.192 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.665 -2.347 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.296 -2.708 -8.616 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.890 -4.336 -8.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.606 -4.348 -9.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.225 -4.962 -8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.618 -3.386 -8.836 1.00 0.00 H new ATOM 181 N CYS A 15 -7.203 -1.638 -4.355 1.00 0.00 N ATOM 182 CA CYS A 15 -7.141 -0.239 -3.946 1.00 0.00 C ATOM 183 C CYS A 15 -8.497 0.439 -4.121 1.00 0.00 C ATOM 184 O CYS A 15 -9.422 -0.140 -4.690 1.00 0.00 O ATOM 185 CB CYS A 15 -6.078 0.504 -4.757 1.00 0.00 C ATOM 186 SG CYS A 15 -5.288 1.880 -3.863 1.00 0.00 S ATOM 0 H CYS A 15 -6.563 -1.885 -5.110 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.872 -0.206 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.309 -0.205 -5.064 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.536 0.891 -5.667 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.024 1.622 -3.699 1.00 0.00 H new ATOM 191 N GLN A 16 -8.605 1.669 -3.628 1.00 0.00 N ATOM 192 CA GLN A 16 -9.847 2.425 -3.730 1.00 0.00 C ATOM 193 C GLN A 16 -9.614 3.765 -4.420 1.00 0.00 C ATOM 194 O GLN A 16 -10.544 4.372 -4.950 1.00 0.00 O ATOM 195 CB GLN A 16 -10.447 2.651 -2.341 1.00 0.00 C ATOM 196 CG GLN A 16 -10.426 1.412 -1.461 1.00 0.00 C ATOM 197 CD GLN A 16 -11.641 0.529 -1.666 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.752 0.879 -1.266 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.437 -0.623 -2.294 1.00 0.00 N ATOM 0 H GLN A 16 -7.848 2.162 -3.155 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.547 1.845 -4.331 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.898 3.450 -1.843 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.477 2.992 -2.450 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.524 0.837 -1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.374 1.715 -0.415 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.500 -0.873 -2.609 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.218 -1.258 -2.462 1.00 0.00 H new ATOM 208 N VAL A 17 -8.365 4.221 -4.409 1.00 0.00 N ATOM 209 CA VAL A 17 -8.009 5.489 -5.034 1.00 0.00 C ATOM 210 C VAL A 17 -7.736 5.310 -6.523 1.00 0.00 C ATOM 211 O VAL A 17 -8.128 6.142 -7.342 1.00 0.00 O ATOM 212 CB VAL A 17 -6.769 6.115 -4.367 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.138 6.730 -3.026 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.671 5.075 -4.203 1.00 0.00 C ATOM 0 H VAL A 17 -7.583 3.731 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.860 6.157 -4.901 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.392 6.909 -5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.250 7.167 -2.570 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.889 7.506 -3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.540 5.958 -2.370 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.803 5.534 -3.730 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.034 4.258 -3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.389 4.687 -5.182 1.00 0.00 H new ATOM 224 N CYS A 18 -7.061 4.218 -6.868 1.00 0.00 N ATOM 225 CA CYS A 18 -6.735 3.928 -8.259 1.00 0.00 C ATOM 226 C CYS A 18 -7.494 2.699 -8.751 1.00 0.00 C ATOM 227 O CYS A 18 -7.800 2.579 -9.936 1.00 0.00 O ATOM 228 CB CYS A 18 -5.229 3.708 -8.416 1.00 0.00 C ATOM 229 SG CYS A 18 -4.597 2.241 -7.540 1.00 0.00 S ATOM 0 H CYS A 18 -6.729 3.519 -6.203 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.035 4.784 -8.863 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.995 3.614 -9.476 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.704 4.590 -8.051 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.883 2.334 -6.275 1.00 0.00 H new ATOM 234 N GLY A 19 -7.795 1.788 -7.830 1.00 0.00 N ATOM 235 CA GLY A 19 -8.516 0.581 -8.189 1.00 0.00 C ATOM 236 C GLY A 19 -7.589 -0.583 -8.477 1.00 0.00 C ATOM 237 O GLY A 19 -7.967 -1.533 -9.163 1.00 0.00 O ATOM 0 H GLY A 19 -7.552 1.865 -6.842 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.193 0.311 -7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.132 0.777 -9.067 1.00 0.00 H new ATOM 241 N LYS A 20 -6.370 -0.511 -7.952 1.00 0.00 N ATOM 242 CA LYS A 20 -5.385 -1.567 -8.156 1.00 0.00 C ATOM 243 C LYS A 20 -5.824 -2.860 -7.476 1.00 0.00 C ATOM 244 O LYS A 20 -6.860 -2.902 -6.812 1.00 0.00 O ATOM 245 CB LYS A 20 -4.021 -1.131 -7.615 1.00 0.00 C ATOM 246 CG LYS A 20 -3.174 -0.384 -8.630 1.00 0.00 C ATOM 247 CD LYS A 20 -2.406 -1.341 -9.527 1.00 0.00 C ATOM 248 CE LYS A 20 -1.133 -0.703 -10.061 1.00 0.00 C ATOM 249 NZ LYS A 20 -1.382 0.074 -11.307 1.00 0.00 N ATOM 0 H LYS A 20 -6.041 0.268 -7.382 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.303 -1.751 -9.227 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.172 -0.495 -6.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.475 -2.012 -7.277 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.814 0.254 -9.240 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.474 0.270 -8.110 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.156 -2.243 -8.969 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.038 -1.647 -10.360 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.710 -0.045 -9.301 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.393 -1.479 -10.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.490 0.493 -11.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.762 -0.558 -12.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.069 0.831 -11.113 1.00 0.00 H new ATOM 263 N ALA A 21 -5.030 -3.911 -7.645 1.00 0.00 N ATOM 264 CA ALA A 21 -5.335 -5.204 -7.045 1.00 0.00 C ATOM 265 C ALA A 21 -4.061 -5.988 -6.752 1.00 0.00 C ATOM 266 O ALA A 21 -3.098 -5.936 -7.518 1.00 0.00 O ATOM 267 CB ALA A 21 -6.253 -6.005 -7.956 1.00 0.00 C ATOM 0 H ALA A 21 -4.170 -3.893 -8.193 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.846 -5.026 -6.099 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.472 -6.968 -7.495 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.182 -5.456 -8.110 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.763 -6.165 -8.916 1.00 0.00 H new ATOM 273 N PHE A 22 -4.061 -6.715 -5.640 1.00 0.00 N ATOM 274 CA PHE A 22 -2.903 -7.509 -5.245 1.00 0.00 C ATOM 275 C PHE A 22 -3.332 -8.734 -4.442 1.00 0.00 C ATOM 276 O PHE A 22 -3.881 -8.610 -3.347 1.00 0.00 O ATOM 277 CB PHE A 22 -1.932 -6.660 -4.422 1.00 0.00 C ATOM 278 CG PHE A 22 -1.820 -5.242 -4.904 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.813 -4.319 -4.618 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.721 -4.832 -5.642 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.713 -3.014 -5.061 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.615 -3.527 -6.086 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.612 -2.617 -5.795 1.00 0.00 C ATOM 0 H PHE A 22 -4.850 -6.771 -4.996 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.400 -7.848 -6.151 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.256 -6.657 -3.381 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.946 -7.123 -4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.675 -4.623 -4.042 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.061 -5.540 -5.873 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.495 -2.305 -4.834 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.247 -3.220 -6.660 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.531 -1.597 -6.141 1.00 0.00 H new ATOM 293 N ARG A 23 -3.078 -9.915 -4.994 1.00 0.00 N ATOM 294 CA ARG A 23 -3.439 -11.163 -4.331 1.00 0.00 C ATOM 295 C ARG A 23 -2.858 -11.216 -2.921 1.00 0.00 C ATOM 296 O ARG A 23 -3.333 -11.970 -2.071 1.00 0.00 O ATOM 297 CB ARG A 23 -2.944 -12.360 -5.145 1.00 0.00 C ATOM 298 CG ARG A 23 -1.449 -12.335 -5.415 1.00 0.00 C ATOM 299 CD ARG A 23 -1.043 -13.420 -6.401 1.00 0.00 C ATOM 300 NE ARG A 23 -1.098 -12.951 -7.783 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.399 -13.496 -8.773 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.404 -14.524 -8.533 1.00 0.00 N ATOM 303 NH2 ARG A 23 -0.502 -13.014 -10.004 1.00 0.00 N ATOM 0 H ARG A 23 -2.623 -10.035 -5.899 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.526 -11.207 -4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.194 -13.278 -4.614 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.476 -12.387 -6.096 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.166 -11.359 -5.809 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.907 -12.471 -4.479 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.032 -13.758 -6.173 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.701 -14.281 -6.284 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.706 -12.162 -8.000 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.486 -14.897 -7.587 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.940 -14.941 -9.294 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.119 -12.224 -10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.035 -13.434 -10.763 1.00 0.00 H new ATOM 317 N VAL A 24 -1.827 -10.413 -2.681 1.00 0.00 N ATOM 318 CA VAL A 24 -1.181 -10.369 -1.374 1.00 0.00 C ATOM 319 C VAL A 24 -1.380 -9.012 -0.709 1.00 0.00 C ATOM 320 O VAL A 24 -1.494 -7.989 -1.383 1.00 0.00 O ATOM 321 CB VAL A 24 0.328 -10.657 -1.484 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.582 -11.820 -2.432 1.00 0.00 C ATOM 323 CG2 VAL A 24 1.076 -9.414 -1.941 1.00 0.00 C ATOM 0 H VAL A 24 -1.421 -9.784 -3.374 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.648 -11.142 -0.764 1.00 0.00 H new ATOM 0 HB VAL A 24 0.700 -10.935 -0.498 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.654 -12.009 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.078 -12.711 -2.058 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.196 -11.574 -3.421 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.141 -9.636 -2.013 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.703 -9.103 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.921 -8.611 -1.221 1.00 0.00 H new ATOM 333 N SER A 25 -1.422 -9.011 0.620 1.00 0.00 N ATOM 334 CA SER A 25 -1.611 -7.780 1.378 1.00 0.00 C ATOM 335 C SER A 25 -0.372 -6.894 1.293 1.00 0.00 C ATOM 336 O SER A 25 -0.460 -5.718 0.939 1.00 0.00 O ATOM 337 CB SER A 25 -1.923 -8.100 2.841 1.00 0.00 C ATOM 338 OG SER A 25 -2.105 -6.914 3.595 1.00 0.00 O ATOM 0 H SER A 25 -1.328 -9.849 1.194 1.00 0.00 H new ATOM 0 HA SER A 25 -2.453 -7.241 0.944 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.823 -8.713 2.899 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.110 -8.686 3.270 1.00 0.00 H new ATOM 0 HG SER A 25 -2.305 -7.146 4.526 1.00 0.00 H new ATOM 344 N SER A 26 0.782 -7.467 1.619 1.00 0.00 N ATOM 345 CA SER A 26 2.039 -6.729 1.583 1.00 0.00 C ATOM 346 C SER A 26 2.132 -5.876 0.321 1.00 0.00 C ATOM 347 O SER A 26 2.013 -4.652 0.375 1.00 0.00 O ATOM 348 CB SER A 26 3.224 -7.695 1.649 1.00 0.00 C ATOM 349 OG SER A 26 4.437 -7.035 1.331 1.00 0.00 O ATOM 0 H SER A 26 0.873 -8.440 1.911 1.00 0.00 H new ATOM 0 HA SER A 26 2.070 -6.069 2.450 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.291 -8.125 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.063 -8.521 0.956 1.00 0.00 H new ATOM 0 HG SER A 26 5.179 -7.673 1.382 1.00 0.00 H new ATOM 355 N HIS A 27 2.346 -6.533 -0.815 1.00 0.00 N ATOM 356 CA HIS A 27 2.456 -5.836 -2.092 1.00 0.00 C ATOM 357 C HIS A 27 1.515 -4.636 -2.138 1.00 0.00 C ATOM 358 O HIS A 27 1.940 -3.512 -2.409 1.00 0.00 O ATOM 359 CB HIS A 27 2.142 -6.790 -3.245 1.00 0.00 C ATOM 360 CG HIS A 27 3.110 -7.926 -3.363 1.00 0.00 C ATOM 361 ND1 HIS A 27 2.961 -8.951 -4.274 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.248 -8.195 -2.680 1.00 0.00 C ATOM 363 CE1 HIS A 27 3.963 -9.802 -4.144 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.758 -9.366 -3.184 1.00 0.00 N ATOM 0 H HIS A 27 2.447 -7.546 -0.877 1.00 0.00 H new ATOM 0 HA HIS A 27 3.480 -5.477 -2.196 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.138 -7.192 -3.110 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.138 -6.229 -4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.675 -7.599 -1.887 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.107 -10.701 -4.724 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.612 -9.825 -2.868 1.00 0.00 H new ATOM 372 N LEU A 28 0.237 -4.882 -1.872 1.00 0.00 N ATOM 373 CA LEU A 28 -0.764 -3.821 -1.884 1.00 0.00 C ATOM 374 C LEU A 28 -0.382 -2.700 -0.922 1.00 0.00 C ATOM 375 O LEU A 28 -0.552 -1.520 -1.229 1.00 0.00 O ATOM 376 CB LEU A 28 -2.136 -4.384 -1.510 1.00 0.00 C ATOM 377 CG LEU A 28 -3.205 -3.355 -1.139 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.459 -2.406 -2.299 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.494 -4.051 -0.726 1.00 0.00 C ATOM 0 H LEU A 28 -0.130 -5.806 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.809 -3.409 -2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.505 -4.975 -2.348 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.010 -5.066 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.842 -2.772 -0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.222 -1.681 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.536 -1.882 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.800 -2.973 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.244 -3.304 -0.465 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.860 -4.659 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.303 -4.689 0.137 1.00 0.00 H new ATOM 391 N VAL A 29 0.137 -3.078 0.242 1.00 0.00 N ATOM 392 CA VAL A 29 0.546 -2.105 1.248 1.00 0.00 C ATOM 393 C VAL A 29 1.608 -1.160 0.697 1.00 0.00 C ATOM 394 O VAL A 29 1.475 0.060 0.792 1.00 0.00 O ATOM 395 CB VAL A 29 1.096 -2.799 2.508 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.642 -1.772 3.488 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.017 -3.650 3.161 1.00 0.00 C ATOM 0 H VAL A 29 0.284 -4.051 0.511 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.342 -1.533 1.516 1.00 0.00 H new ATOM 0 HB VAL A 29 1.915 -3.455 2.212 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.026 -2.281 4.372 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.447 -1.209 3.015 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.845 -1.089 3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.423 -4.133 4.050 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.824 -3.017 3.444 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.322 -4.410 2.458 1.00 0.00 H new ATOM 407 N GLN A 30 2.661 -1.731 0.122 1.00 0.00 N ATOM 408 CA GLN A 30 3.746 -0.939 -0.444 1.00 0.00 C ATOM 409 C GLN A 30 3.234 -0.031 -1.557 1.00 0.00 C ATOM 410 O GLN A 30 3.811 1.023 -1.828 1.00 0.00 O ATOM 411 CB GLN A 30 4.847 -1.853 -0.982 1.00 0.00 C ATOM 412 CG GLN A 30 5.449 -2.767 0.074 1.00 0.00 C ATOM 413 CD GLN A 30 5.801 -2.030 1.351 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.938 -1.596 1.537 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.825 -1.885 2.239 1.00 0.00 N ATOM 0 H GLN A 30 2.786 -2.740 0.036 1.00 0.00 H new ATOM 0 HA GLN A 30 4.158 -0.315 0.349 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.440 -2.462 -1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.638 -1.240 -1.414 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.744 -3.566 0.303 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.346 -3.239 -0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.897 -2.261 2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.003 -1.398 3.117 1.00 0.00 H new ATOM 424 N HIS A 31 2.147 -0.446 -2.200 1.00 0.00 N ATOM 425 CA HIS A 31 1.556 0.330 -3.284 1.00 0.00 C ATOM 426 C HIS A 31 0.672 1.446 -2.735 1.00 0.00 C ATOM 427 O HIS A 31 0.385 2.422 -3.428 1.00 0.00 O ATOM 428 CB HIS A 31 0.739 -0.578 -4.204 1.00 0.00 C ATOM 429 CG HIS A 31 -0.417 0.115 -4.856 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.282 0.920 -5.968 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.735 0.117 -4.549 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.468 1.389 -6.315 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.366 0.917 -5.470 1.00 0.00 N ATOM 0 H HIS A 31 1.658 -1.316 -1.989 1.00 0.00 H new ATOM 0 HA HIS A 31 2.366 0.781 -3.857 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.393 -0.982 -4.977 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.366 -1.425 -3.628 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.203 -0.412 -3.732 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.668 2.046 -7.148 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.366 1.114 -5.497 1.00 0.00 H new ATOM 441 N HIS A 32 0.242 1.293 -1.487 1.00 0.00 N ATOM 442 CA HIS A 32 -0.610 2.288 -0.844 1.00 0.00 C ATOM 443 C HIS A 32 0.171 3.566 -0.553 1.00 0.00 C ATOM 444 O HIS A 32 -0.374 4.529 -0.016 1.00 0.00 O ATOM 445 CB HIS A 32 -1.196 1.728 0.452 1.00 0.00 C ATOM 446 CG HIS A 32 -2.506 1.027 0.263 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.571 1.592 -0.406 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.920 -0.199 0.660 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.584 0.743 -0.412 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.215 -0.351 0.228 1.00 0.00 N ATOM 0 H HIS A 32 0.469 0.490 -0.900 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.424 2.529 -1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.482 1.033 0.894 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.329 2.543 1.163 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.340 -0.923 1.213 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.550 0.915 -0.864 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.797 -1.175 0.377 1.00 0.00 H new ATOM 458 N SER A 33 1.451 3.565 -0.910 1.00 0.00 N ATOM 459 CA SER A 33 2.309 4.723 -0.683 1.00 0.00 C ATOM 460 C SER A 33 2.762 5.331 -2.007 1.00 0.00 C ATOM 461 O SER A 33 3.635 6.198 -2.038 1.00 0.00 O ATOM 462 CB SER A 33 3.527 4.325 0.152 1.00 0.00 C ATOM 463 OG SER A 33 4.270 3.301 -0.485 1.00 0.00 O ATOM 0 H SER A 33 1.917 2.776 -1.357 1.00 0.00 H new ATOM 0 HA SER A 33 1.733 5.471 -0.138 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.163 5.196 0.310 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.202 3.985 1.135 1.00 0.00 H new ATOM 0 HG SER A 33 3.703 2.510 -0.603 1.00 0.00 H new ATOM 469 N VAL A 34 2.161 4.870 -3.099 1.00 0.00 N ATOM 470 CA VAL A 34 2.501 5.369 -4.427 1.00 0.00 C ATOM 471 C VAL A 34 1.704 6.624 -4.763 1.00 0.00 C ATOM 472 O VAL A 34 2.084 7.397 -5.643 1.00 0.00 O ATOM 473 CB VAL A 34 2.242 4.305 -5.509 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.752 2.945 -5.054 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.761 4.241 -5.850 1.00 0.00 C ATOM 0 H VAL A 34 1.436 4.152 -3.091 1.00 0.00 H new ATOM 0 HA VAL A 34 3.564 5.610 -4.412 1.00 0.00 H new ATOM 0 HB VAL A 34 2.787 4.588 -6.410 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.560 2.206 -5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.824 3.003 -4.865 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.238 2.651 -4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.597 3.484 -6.616 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.193 3.982 -4.957 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.431 5.211 -6.222 1.00 0.00 H new ATOM 485 N HIS A 35 0.596 6.822 -4.056 1.00 0.00 N ATOM 486 CA HIS A 35 -0.256 7.985 -4.278 1.00 0.00 C ATOM 487 C HIS A 35 0.085 9.104 -3.298 1.00 0.00 C ATOM 488 O HIS A 35 -0.771 9.915 -2.945 1.00 0.00 O ATOM 489 CB HIS A 35 -1.729 7.600 -4.138 1.00 0.00 C ATOM 490 CG HIS A 35 -2.052 6.252 -4.705 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.966 5.960 -6.050 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.461 5.112 -4.100 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.310 4.701 -6.248 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.615 4.163 -5.081 1.00 0.00 N ATOM 0 H HIS A 35 0.267 6.192 -3.324 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.078 8.346 -5.291 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.002 7.616 -3.083 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.341 8.351 -4.637 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.634 4.974 -3.043 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.337 4.196 -7.202 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.916 3.200 -4.932 1.00 0.00 H new