USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 324 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 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 55:sc= 0.163 USER MOD Single : A 25 HIS : no HD1:sc= -3.7! C(o=-3.7!,f=-2!) USER MOD Single : A 27 THR OG1 : rot 130:sc= -2.15! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -4.6! C(o=-4.6!,f=-7.8!) USER MOD Single : A 33 ASN : amide:sc= -1.42 K(o=-1.4,f=-2.3!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.601 X(o=-0.6,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.091 -3.185 6.534 1.00 0.00 N ATOM 130 CA GLN A 10 4.903 -3.649 5.169 1.00 0.00 C ATOM 131 C GLN A 10 4.800 -2.458 4.214 1.00 0.00 C ATOM 132 O GLN A 10 5.090 -2.584 3.025 1.00 0.00 O ATOM 133 CB GLN A 10 3.669 -4.547 5.060 1.00 0.00 C ATOM 134 CG GLN A 10 2.458 -3.900 5.735 1.00 0.00 C ATOM 135 CD GLN A 10 1.886 -4.811 6.824 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.205 -5.788 6.557 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.198 -4.437 8.061 1.00 0.00 N ATOM 0 HA GLN A 10 5.771 -4.244 4.885 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.446 -4.738 4.010 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.875 -5.512 5.523 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.748 -2.944 6.171 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.690 -3.691 4.990 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.772 -3.608 8.214 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.863 -4.979 8.857 1.00 0.00 H new ATOM 146 N CYS A 11 4.385 -1.329 4.769 1.00 0.00 N ATOM 147 CA CYS A 11 4.240 -0.116 3.982 1.00 0.00 C ATOM 148 C CYS A 11 5.241 0.917 4.501 1.00 0.00 C ATOM 149 O CYS A 11 4.889 2.077 4.711 1.00 0.00 O ATOM 150 CB CYS A 11 2.805 0.412 4.016 1.00 0.00 C ATOM 151 SG CYS A 11 1.537 -0.836 4.444 1.00 0.00 S ATOM 0 H CYS A 11 4.144 -1.229 5.755 1.00 0.00 H new ATOM 0 HA CYS A 11 4.453 -0.332 2.935 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.750 1.227 4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.565 0.833 3.040 1.00 0.00 H new ATOM 156 N ALA A 12 6.469 0.459 4.695 1.00 0.00 N ATOM 157 CA ALA A 12 7.524 1.329 5.187 1.00 0.00 C ATOM 158 C ALA A 12 8.557 1.548 4.079 1.00 0.00 C ATOM 159 O ALA A 12 9.759 1.445 4.318 1.00 0.00 O ATOM 160 CB ALA A 12 8.141 0.722 6.448 1.00 0.00 C ATOM 0 H ALA A 12 6.757 -0.504 4.520 1.00 0.00 H new ATOM 0 HA ALA A 12 7.121 2.304 5.459 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.932 1.375 6.816 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.373 0.615 7.214 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.558 -0.257 6.214 1.00 0.00 H new ATOM 166 N VAL A 13 8.050 1.845 2.892 1.00 0.00 N ATOM 167 CA VAL A 13 8.913 2.078 1.747 1.00 0.00 C ATOM 168 C VAL A 13 9.311 3.555 1.706 1.00 0.00 C ATOM 169 O VAL A 13 8.538 4.421 2.112 1.00 0.00 O ATOM 170 CB VAL A 13 8.221 1.610 0.465 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.215 0.928 -0.477 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.045 0.685 0.784 1.00 0.00 C ATOM 0 H VAL A 13 7.052 1.930 2.698 1.00 0.00 H new ATOM 0 HA VAL A 13 9.830 1.496 1.836 1.00 0.00 H new ATOM 0 HB VAL A 13 7.827 2.490 -0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.697 0.605 -1.380 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.005 1.630 -0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.652 0.062 0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.570 0.367 -0.144 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.406 -0.189 1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.319 1.218 1.398 1.00 0.00 H new ATOM 182 N PRO A 14 10.548 3.804 1.199 1.00 0.00 N ATOM 183 CA PRO A 14 11.057 5.161 1.100 1.00 0.00 C ATOM 184 C PRO A 14 10.394 5.913 -0.056 1.00 0.00 C ATOM 185 O PRO A 14 10.716 7.071 -0.314 1.00 0.00 O ATOM 186 CB PRO A 14 12.559 5.006 0.923 1.00 0.00 C ATOM 187 CG PRO A 14 12.779 3.573 0.465 1.00 0.00 C ATOM 188 CD PRO A 14 11.491 2.803 0.708 1.00 0.00 C ATOM 0 HA PRO A 14 10.833 5.759 1.983 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.941 5.714 0.187 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.085 5.202 1.857 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.046 3.547 -0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.604 3.119 1.014 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.131 2.335 -0.208 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.638 2.006 1.437 1.00 0.00 H new ATOM 196 N ALA A 15 9.480 5.222 -0.722 1.00 0.00 N ATOM 197 CA ALA A 15 8.769 5.810 -1.845 1.00 0.00 C ATOM 198 C ALA A 15 9.553 5.549 -3.133 1.00 0.00 C ATOM 199 O ALA A 15 8.999 5.629 -4.228 1.00 0.00 O ATOM 200 CB ALA A 15 8.551 7.302 -1.587 1.00 0.00 C ATOM 0 H ALA A 15 9.216 4.261 -0.506 1.00 0.00 H new ATOM 0 HA ALA A 15 7.786 5.352 -1.959 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.018 7.743 -2.429 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.964 7.432 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.516 7.796 -1.470 1.00 0.00 H new ATOM 206 N LYS A 16 10.831 5.244 -2.958 1.00 0.00 N ATOM 207 CA LYS A 16 11.697 4.971 -4.093 1.00 0.00 C ATOM 208 C LYS A 16 11.722 3.465 -4.360 1.00 0.00 C ATOM 209 O LYS A 16 12.536 2.983 -5.146 1.00 0.00 O ATOM 210 CB LYS A 16 13.083 5.578 -3.867 1.00 0.00 C ATOM 211 CG LYS A 16 13.738 4.998 -2.612 1.00 0.00 C ATOM 212 CD LYS A 16 14.020 3.504 -2.781 1.00 0.00 C ATOM 213 CE LYS A 16 15.204 3.068 -1.915 1.00 0.00 C ATOM 214 NZ LYS A 16 15.393 1.602 -1.996 1.00 0.00 N ATOM 0 H LYS A 16 11.287 5.180 -2.048 1.00 0.00 H new ATOM 0 HA LYS A 16 11.308 5.448 -4.992 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.715 5.384 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.998 6.660 -3.770 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.669 5.526 -2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.086 5.154 -1.752 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.134 2.930 -2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.231 3.286 -3.828 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.110 3.576 -2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.033 3.362 -0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.200 1.323 -1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.534 1.122 -1.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.578 1.330 -2.983 1.00 0.00 H new ATOM 228 N ASP A 17 10.819 2.763 -3.690 1.00 0.00 N ATOM 229 CA ASP A 17 10.727 1.321 -3.845 1.00 0.00 C ATOM 230 C ASP A 17 9.260 0.924 -4.021 1.00 0.00 C ATOM 231 O ASP A 17 8.908 -0.245 -3.872 1.00 0.00 O ATOM 232 CB ASP A 17 11.268 0.598 -2.610 1.00 0.00 C ATOM 233 CG ASP A 17 12.507 -0.265 -2.856 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.088 -0.124 -3.954 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.845 -1.047 -1.941 1.00 0.00 O ATOM 0 H ASP A 17 10.145 3.166 -3.039 1.00 0.00 H new ATOM 0 HA ASP A 17 11.318 1.037 -4.716 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.506 1.341 -1.848 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.479 -0.034 -2.203 1.00 0.00 H new ATOM 240 N ARG A 18 8.444 1.919 -4.335 1.00 0.00 N ATOM 241 CA ARG A 18 7.023 1.688 -4.532 1.00 0.00 C ATOM 242 C ARG A 18 6.775 1.040 -5.895 1.00 0.00 C ATOM 243 O ARG A 18 6.981 1.668 -6.933 1.00 0.00 O ATOM 244 CB ARG A 18 6.236 2.997 -4.447 1.00 0.00 C ATOM 245 CG ARG A 18 6.722 3.855 -3.277 1.00 0.00 C ATOM 246 CD ARG A 18 6.406 3.186 -1.938 1.00 0.00 C ATOM 247 NE ARG A 18 6.413 4.193 -0.854 1.00 0.00 N ATOM 248 CZ ARG A 18 5.560 5.224 -0.781 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.626 5.390 -1.728 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.641 6.090 0.239 1.00 0.00 N ATOM 0 H ARG A 18 8.740 2.887 -4.458 1.00 0.00 H new ATOM 0 HA ARG A 18 6.682 1.020 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.345 3.552 -5.379 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.175 2.780 -4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.797 4.017 -3.362 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.248 4.835 -3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.432 2.699 -1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.141 2.409 -1.728 1.00 0.00 H new ATOM 0 HE ARG A 18 7.111 4.096 -0.116 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.564 4.731 -2.504 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.977 6.175 -1.672 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.352 5.964 0.960 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.992 6.875 0.295 1.00 0.00 H new ATOM 264 N VAL A 19 6.337 -0.210 -5.850 1.00 0.00 N ATOM 265 CA VAL A 19 6.059 -0.951 -7.068 1.00 0.00 C ATOM 266 C VAL A 19 4.712 -0.501 -7.637 1.00 0.00 C ATOM 267 O VAL A 19 4.315 -0.933 -8.718 1.00 0.00 O ATOM 268 CB VAL A 19 6.119 -2.454 -6.792 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.799 -3.257 -8.055 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.481 -2.852 -6.220 1.00 0.00 C ATOM 0 H VAL A 19 6.168 -0.728 -4.988 1.00 0.00 H new ATOM 0 HA VAL A 19 6.817 -0.743 -7.823 1.00 0.00 H new ATOM 0 HB VAL A 19 5.360 -2.688 -6.045 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.849 -4.323 -7.831 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.797 -3.005 -8.402 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.523 -3.016 -8.833 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.497 -3.926 -6.033 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.264 -2.596 -6.934 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.653 -2.318 -5.286 1.00 0.00 H new ATOM 280 N ASP A 20 4.046 0.361 -6.883 1.00 0.00 N ATOM 281 CA ASP A 20 2.751 0.874 -7.299 1.00 0.00 C ATOM 282 C ASP A 20 1.785 -0.295 -7.500 1.00 0.00 C ATOM 283 O ASP A 20 1.992 -1.132 -8.378 1.00 0.00 O ATOM 284 CB ASP A 20 2.859 1.632 -8.623 1.00 0.00 C ATOM 285 CG ASP A 20 1.528 1.882 -9.336 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.584 2.314 -8.640 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.484 1.634 -10.560 1.00 0.00 O ATOM 0 H ASP A 20 4.378 0.717 -5.987 1.00 0.00 H new ATOM 0 HA ASP A 20 2.391 1.551 -6.524 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.340 2.592 -8.436 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.513 1.073 -9.292 1.00 0.00 H new ATOM 292 N CYS A 21 0.750 -0.315 -6.673 1.00 0.00 N ATOM 293 CA CYS A 21 -0.249 -1.367 -6.750 1.00 0.00 C ATOM 294 C CYS A 21 -1.290 -0.966 -7.796 1.00 0.00 C ATOM 295 O CYS A 21 -1.966 -1.822 -8.364 1.00 0.00 O ATOM 296 CB CYS A 21 -0.886 -1.642 -5.386 1.00 0.00 C ATOM 297 SG CYS A 21 -0.884 -3.400 -4.878 1.00 0.00 S ATOM 0 H CYS A 21 0.582 0.381 -5.946 1.00 0.00 H new ATOM 0 HA CYS A 21 0.225 -2.301 -7.051 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.359 -1.060 -4.630 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.916 -1.285 -5.403 1.00 0.00 H new ATOM 302 N GLY A 22 -1.387 0.336 -8.019 1.00 0.00 N ATOM 303 CA GLY A 22 -2.335 0.861 -8.988 1.00 0.00 C ATOM 304 C GLY A 22 -3.774 0.680 -8.501 1.00 0.00 C ATOM 305 O GLY A 22 -4.341 -0.405 -8.620 1.00 0.00 O ATOM 0 H GLY A 22 -0.825 1.043 -7.546 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.136 1.919 -9.160 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.204 0.352 -9.943 1.00 0.00 H new ATOM 309 N TYR A 23 -4.323 1.758 -7.961 1.00 0.00 N ATOM 310 CA TYR A 23 -5.685 1.731 -7.456 1.00 0.00 C ATOM 311 C TYR A 23 -6.376 3.080 -7.670 1.00 0.00 C ATOM 312 O TYR A 23 -5.731 4.126 -7.623 1.00 0.00 O ATOM 313 CB TYR A 23 -5.572 1.462 -5.954 1.00 0.00 C ATOM 314 CG TYR A 23 -5.526 -0.023 -5.589 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.319 -0.692 -5.572 1.00 0.00 C ATOM 316 CD2 TYR A 23 -6.691 -0.693 -5.278 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.276 -2.090 -5.229 1.00 0.00 C ATOM 318 CE2 TYR A 23 -6.648 -2.091 -4.935 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.442 -2.721 -4.928 1.00 0.00 C ATOM 320 OH TYR A 23 -5.401 -4.041 -4.604 1.00 0.00 O ATOM 0 H TYR A 23 -3.849 2.656 -7.862 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.272 0.972 -7.974 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.672 1.947 -5.575 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.420 1.924 -5.448 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.407 -0.167 -5.816 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.635 -0.169 -5.292 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.338 -2.625 -5.211 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.553 -2.627 -4.689 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.770 -4.177 -3.867 1.00 0.00 H new ATOM 330 N PRO A 24 -7.713 3.009 -7.906 1.00 0.00 N ATOM 331 CA PRO A 24 -8.499 4.211 -8.127 1.00 0.00 C ATOM 332 C PRO A 24 -8.735 4.961 -6.815 1.00 0.00 C ATOM 333 O PRO A 24 -8.076 5.962 -6.540 1.00 0.00 O ATOM 334 CB PRO A 24 -9.786 3.727 -8.775 1.00 0.00 C ATOM 335 CG PRO A 24 -9.872 2.240 -8.469 1.00 0.00 C ATOM 336 CD PRO A 24 -8.510 1.787 -7.969 1.00 0.00 C ATOM 0 HA PRO A 24 -7.993 4.932 -8.769 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.649 4.259 -8.375 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.773 3.905 -9.850 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.638 2.049 -7.717 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.156 1.682 -9.362 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.585 1.312 -6.991 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.063 1.057 -8.644 1.00 0.00 H new ATOM 344 N HIS A 25 -9.678 4.447 -6.039 1.00 0.00 N ATOM 345 CA HIS A 25 -10.010 5.056 -4.762 1.00 0.00 C ATOM 346 C HIS A 25 -9.065 4.527 -3.680 1.00 0.00 C ATOM 347 O HIS A 25 -9.408 3.599 -2.950 1.00 0.00 O ATOM 348 CB HIS A 25 -11.485 4.833 -4.420 1.00 0.00 C ATOM 349 CG HIS A 25 -11.847 3.387 -4.177 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.119 2.985 -3.810 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.091 2.254 -4.252 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.118 1.667 -3.673 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.860 1.216 -3.946 1.00 0.00 N ATOM 0 H HIS A 25 -10.222 3.616 -6.270 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.870 6.135 -4.823 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.733 5.413 -3.531 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.099 5.219 -5.234 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.045 2.209 -4.516 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.965 1.057 -3.394 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.560 0.242 -3.919 1.00 0.00 H new ATOM 362 N VAL A 26 -7.893 5.142 -3.612 1.00 0.00 N ATOM 363 CA VAL A 26 -6.896 4.745 -2.633 1.00 0.00 C ATOM 364 C VAL A 26 -7.030 5.627 -1.389 1.00 0.00 C ATOM 365 O VAL A 26 -7.224 6.836 -1.499 1.00 0.00 O ATOM 366 CB VAL A 26 -5.500 4.799 -3.256 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.353 3.754 -4.363 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.188 6.202 -3.782 1.00 0.00 C ATOM 0 H VAL A 26 -7.612 5.912 -4.219 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.058 3.714 -2.320 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.776 4.565 -2.476 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.352 3.814 -4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.512 2.759 -3.947 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.091 3.944 -5.143 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.190 6.213 -4.220 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.920 6.477 -4.541 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.232 6.917 -2.960 1.00 0.00 H new ATOM 378 N THR A 27 -6.921 4.986 -0.235 1.00 0.00 N ATOM 379 CA THR A 27 -7.028 5.697 1.028 1.00 0.00 C ATOM 380 C THR A 27 -6.232 4.973 2.116 1.00 0.00 C ATOM 381 O THR A 27 -5.782 3.846 1.915 1.00 0.00 O ATOM 382 CB THR A 27 -8.514 5.848 1.362 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.870 4.593 1.936 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.388 5.946 0.110 1.00 0.00 C ATOM 0 H THR A 27 -6.760 3.983 -0.148 1.00 0.00 H new ATOM 0 HA THR A 27 -6.593 6.694 0.959 1.00 0.00 H new ATOM 0 HB THR A 27 -8.659 6.736 1.977 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.338 4.742 2.784 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.433 6.052 0.403 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.086 6.813 -0.477 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.269 5.043 -0.489 1.00 0.00 H new ATOM 392 N PRO A 28 -6.078 5.669 3.275 1.00 0.00 N ATOM 393 CA PRO A 28 -5.344 5.105 4.394 1.00 0.00 C ATOM 394 C PRO A 28 -6.170 4.033 5.108 1.00 0.00 C ATOM 395 O PRO A 28 -6.143 3.937 6.334 1.00 0.00 O ATOM 396 CB PRO A 28 -5.014 6.292 5.286 1.00 0.00 C ATOM 397 CG PRO A 28 -5.969 7.400 4.875 1.00 0.00 C ATOM 398 CD PRO A 28 -6.597 7.006 3.548 1.00 0.00 C ATOM 0 HA PRO A 28 -4.434 4.591 4.084 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.141 6.037 6.338 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.977 6.602 5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.738 7.542 5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.437 8.347 4.779 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.685 7.003 3.610 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.325 7.706 2.758 1.00 0.00 H new ATOM 406 N LYS A 29 -6.885 3.254 4.309 1.00 0.00 N ATOM 407 CA LYS A 29 -7.717 2.193 4.849 1.00 0.00 C ATOM 408 C LYS A 29 -8.381 1.435 3.697 1.00 0.00 C ATOM 409 O LYS A 29 -8.511 0.213 3.746 1.00 0.00 O ATOM 410 CB LYS A 29 -8.711 2.756 5.867 1.00 0.00 C ATOM 411 CG LYS A 29 -9.102 1.694 6.897 1.00 0.00 C ATOM 412 CD LYS A 29 -10.178 0.760 6.340 1.00 0.00 C ATOM 413 CE LYS A 29 -10.930 0.054 7.470 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.752 -1.054 6.933 1.00 0.00 N ATOM 0 H LYS A 29 -6.905 3.337 3.293 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.108 1.474 5.397 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.271 3.615 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.602 3.113 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.223 1.115 7.179 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.469 2.178 7.802 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.880 1.330 5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.718 0.019 5.686 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.220 -0.333 8.201 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.567 0.768 7.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.256 -1.522 7.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.442 -0.676 6.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.137 -1.743 6.455 1.00 0.00 H new ATOM 428 N GLU A 30 -8.784 2.193 2.687 1.00 0.00 N ATOM 429 CA GLU A 30 -9.430 1.608 1.525 1.00 0.00 C ATOM 430 C GLU A 30 -8.389 0.972 0.601 1.00 0.00 C ATOM 431 O GLU A 30 -8.619 -0.102 0.048 1.00 0.00 O ATOM 432 CB GLU A 30 -10.261 2.652 0.777 1.00 0.00 C ATOM 433 CG GLU A 30 -11.177 1.989 -0.254 1.00 0.00 C ATOM 434 CD GLU A 30 -12.635 2.401 -0.038 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.998 3.486 -0.541 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.353 1.622 0.625 1.00 0.00 O ATOM 0 H GLU A 30 -8.675 3.207 2.650 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.109 0.827 1.867 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.860 3.222 1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.599 3.360 0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.861 2.269 -1.259 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.087 0.905 -0.182 1.00 0.00 H new ATOM 443 N CYS A 31 -7.266 1.663 0.464 1.00 0.00 N ATOM 444 CA CYS A 31 -6.189 1.179 -0.382 1.00 0.00 C ATOM 445 C CYS A 31 -5.519 -0.003 0.321 1.00 0.00 C ATOM 446 O CYS A 31 -4.955 -0.880 -0.331 1.00 0.00 O ATOM 447 CB CYS A 31 -5.188 2.288 -0.714 1.00 0.00 C ATOM 448 SG CYS A 31 -3.498 1.705 -1.101 1.00 0.00 S ATOM 0 H CYS A 31 -7.079 2.554 0.925 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.595 0.849 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.565 2.856 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.136 2.976 0.130 1.00 0.00 H new ATOM 453 N ASN A 32 -5.603 0.012 1.644 1.00 0.00 N ATOM 454 CA ASN A 32 -5.011 -1.048 2.443 1.00 0.00 C ATOM 455 C ASN A 32 -6.087 -2.078 2.793 1.00 0.00 C ATOM 456 O ASN A 32 -5.826 -3.028 3.529 1.00 0.00 O ATOM 457 CB ASN A 32 -4.440 -0.497 3.751 1.00 0.00 C ATOM 458 CG ASN A 32 -5.377 -0.790 4.925 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.574 -0.563 4.869 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.767 -1.307 5.988 1.00 0.00 N ATOM 0 H ASN A 32 -6.072 0.741 2.182 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.208 -1.501 1.862 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.463 -0.941 3.941 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.289 0.579 3.661 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.306 -1.538 6.823 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.761 -1.472 5.968 1.00 0.00 H new ATOM 467 N ASN A 33 -7.275 -1.854 2.249 1.00 0.00 N ATOM 468 CA ASN A 33 -8.391 -2.751 2.495 1.00 0.00 C ATOM 469 C ASN A 33 -8.617 -3.627 1.262 1.00 0.00 C ATOM 470 O ASN A 33 -8.864 -4.826 1.385 1.00 0.00 O ATOM 471 CB ASN A 33 -9.679 -1.967 2.760 1.00 0.00 C ATOM 472 CG ASN A 33 -10.909 -2.860 2.588 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.842 -4.076 2.664 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.034 -2.191 2.352 1.00 0.00 N ATOM 0 H ASN A 33 -7.488 -1.065 1.639 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.151 -3.357 3.369 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.660 -1.559 3.771 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.741 -1.121 2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.910 -2.697 2.222 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.020 -1.172 2.301 1.00 0.00 H new ATOM 481 N ARG A 34 -8.524 -2.996 0.101 1.00 0.00 N ATOM 482 CA ARG A 34 -8.715 -3.703 -1.153 1.00 0.00 C ATOM 483 C ARG A 34 -7.736 -4.875 -1.256 1.00 0.00 C ATOM 484 O ARG A 34 -8.076 -5.926 -1.797 1.00 0.00 O ATOM 485 CB ARG A 34 -8.510 -2.770 -2.349 1.00 0.00 C ATOM 486 CG ARG A 34 -9.535 -3.055 -3.449 1.00 0.00 C ATOM 487 CD ARG A 34 -9.361 -4.469 -4.008 1.00 0.00 C ATOM 488 NE ARG A 34 -10.340 -4.708 -5.091 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.104 -4.458 -6.386 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.920 -3.960 -6.767 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.051 -4.707 -7.300 1.00 0.00 N ATOM 0 H ARG A 34 -8.319 -2.002 0.003 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.739 -4.077 -1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.598 -1.733 -2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.502 -2.896 -2.745 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.543 -2.939 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.424 -2.326 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -8.347 -4.597 -4.388 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.498 -5.203 -3.214 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.252 -5.087 -4.836 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.198 -3.771 -6.071 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.740 -3.770 -7.753 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.952 -5.087 -7.010 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.871 -4.517 -8.286 1.00 0.00 H new ATOM 505 N GLY A 35 -6.541 -4.654 -0.728 1.00 0.00 N ATOM 506 CA GLY A 35 -5.511 -5.679 -0.754 1.00 0.00 C ATOM 507 C GLY A 35 -4.169 -5.096 -1.202 1.00 0.00 C ATOM 508 O GLY A 35 -3.737 -5.321 -2.331 1.00 0.00 O ATOM 0 H GLY A 35 -6.263 -3.781 -0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.407 -6.121 0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.807 -6.481 -1.431 1.00 0.00 H new ATOM 512 N CYS A 36 -3.547 -4.360 -0.293 1.00 0.00 N ATOM 513 CA CYS A 36 -2.263 -3.743 -0.581 1.00 0.00 C ATOM 514 C CYS A 36 -1.948 -2.746 0.536 1.00 0.00 C ATOM 515 O CYS A 36 -2.519 -2.825 1.623 1.00 0.00 O ATOM 516 CB CYS A 36 -2.251 -3.079 -1.959 1.00 0.00 C ATOM 517 SG CYS A 36 -1.003 -3.745 -3.120 1.00 0.00 S ATOM 0 H CYS A 36 -3.908 -4.177 0.643 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.488 -4.508 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.238 -3.187 -2.408 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.074 -2.011 -1.831 1.00 0.00 H new ATOM 522 N CYS A 37 -1.040 -1.831 0.230 1.00 0.00 N ATOM 523 CA CYS A 37 -0.643 -0.819 1.195 1.00 0.00 C ATOM 524 C CYS A 37 -0.972 0.556 0.612 1.00 0.00 C ATOM 525 O CYS A 37 -1.028 0.721 -0.606 1.00 0.00 O ATOM 526 CB CYS A 37 0.837 -0.942 1.566 1.00 0.00 C ATOM 527 SG CYS A 37 1.188 -2.087 2.949 1.00 0.00 S ATOM 0 H CYS A 37 -0.568 -1.769 -0.672 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.196 -0.961 2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.391 -1.274 0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.215 0.047 1.826 1.00 0.00 H new ATOM 532 N PHE A 38 -1.182 1.509 1.509 1.00 0.00 N ATOM 533 CA PHE A 38 -1.505 2.865 1.099 1.00 0.00 C ATOM 534 C PHE A 38 -0.464 3.858 1.621 1.00 0.00 C ATOM 535 O PHE A 38 0.432 3.484 2.375 1.00 0.00 O ATOM 536 CB PHE A 38 -2.867 3.204 1.708 1.00 0.00 C ATOM 537 CG PHE A 38 -3.275 4.669 1.542 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.852 5.087 0.383 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.061 5.554 2.552 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.231 6.447 0.228 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.440 6.913 2.398 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.017 7.331 1.239 1.00 0.00 C ATOM 0 H PHE A 38 -1.135 1.369 2.518 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.518 2.932 0.011 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.627 2.572 1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.849 2.960 2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.022 4.384 -0.419 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.602 5.223 3.472 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.689 6.779 -0.692 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.270 7.615 3.201 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.305 8.365 1.122 1.00 0.00 H new ATOM 552 N ASP A 39 -0.619 5.104 1.198 1.00 0.00 N ATOM 553 CA ASP A 39 0.296 6.154 1.614 1.00 0.00 C ATOM 554 C ASP A 39 -0.167 7.489 1.028 1.00 0.00 C ATOM 555 O ASP A 39 -0.688 7.536 -0.085 1.00 0.00 O ATOM 556 CB ASP A 39 1.714 5.881 1.106 1.00 0.00 C ATOM 557 CG ASP A 39 2.686 7.055 1.241 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.103 7.317 2.390 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.990 7.664 0.193 1.00 0.00 O ATOM 0 H ASP A 39 -1.364 5.410 0.572 1.00 0.00 H new ATOM 0 HA ASP A 39 0.302 6.184 2.704 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.120 5.028 1.649 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.659 5.593 0.056 1.00 0.00 H new ATOM 564 N SER A 40 0.040 8.543 1.805 1.00 0.00 N ATOM 565 CA SER A 40 -0.349 9.875 1.377 1.00 0.00 C ATOM 566 C SER A 40 0.772 10.871 1.681 1.00 0.00 C ATOM 567 O SER A 40 0.562 12.082 1.629 1.00 0.00 O ATOM 568 CB SER A 40 -1.648 10.314 2.057 1.00 0.00 C ATOM 569 OG SER A 40 -1.495 10.444 3.468 1.00 0.00 O ATOM 0 H SER A 40 0.472 8.501 2.728 1.00 0.00 H new ATOM 0 HA SER A 40 -0.523 9.851 0.301 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.972 11.267 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.432 9.588 1.843 1.00 0.00 H new ATOM 0 HG SER A 40 -2.345 10.727 3.865 1.00 0.00 H new ATOM 575 N ARG A 41 1.937 10.324 1.993 1.00 0.00 N ATOM 576 CA ARG A 41 3.092 11.150 2.306 1.00 0.00 C ATOM 577 C ARG A 41 3.423 12.067 1.127 1.00 0.00 C ATOM 578 O ARG A 41 3.562 13.277 1.298 1.00 0.00 O ATOM 579 CB ARG A 41 4.313 10.288 2.631 1.00 0.00 C ATOM 580 CG ARG A 41 5.170 10.940 3.718 1.00 0.00 C ATOM 581 CD ARG A 41 6.633 11.034 3.280 1.00 0.00 C ATOM 582 NE ARG A 41 7.400 9.892 3.826 1.00 0.00 N ATOM 583 CZ ARG A 41 8.658 9.595 3.473 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.298 10.354 2.573 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.275 8.539 4.020 1.00 0.00 N ATOM 0 H ARG A 41 2.107 9.319 2.036 1.00 0.00 H new ATOM 0 HA ARG A 41 2.843 11.752 3.180 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.989 9.301 2.962 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.910 10.142 1.731 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.788 11.937 3.938 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.099 10.361 4.639 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.696 11.038 2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.065 11.972 3.627 1.00 0.00 H new ATOM 0 HE ARG A 41 6.942 9.294 4.514 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.828 11.158 2.157 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.256 10.128 2.304 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.787 7.962 4.705 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.233 8.312 3.752 1.00 0.00 H new ATOM 599 N ILE A 42 3.540 11.456 -0.043 1.00 0.00 N ATOM 600 CA ILE A 42 3.852 12.202 -1.249 1.00 0.00 C ATOM 601 C ILE A 42 3.079 11.606 -2.427 1.00 0.00 C ATOM 602 O ILE A 42 3.010 10.387 -2.576 1.00 0.00 O ATOM 603 CB ILE A 42 5.365 12.254 -1.471 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.065 11.102 -0.747 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.933 13.616 -1.064 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.583 9.749 -1.274 1.00 0.00 C ATOM 0 H ILE A 42 3.424 10.452 -0.181 1.00 0.00 H new ATOM 0 HA ILE A 42 3.532 13.239 -1.148 1.00 0.00 H new ATOM 0 HB ILE A 42 5.558 12.130 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.143 11.185 -0.881 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.871 11.169 0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.010 13.626 -1.232 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.465 14.399 -1.662 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.729 13.795 -0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.096 8.948 -0.743 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.508 9.659 -1.116 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.801 9.675 -2.340 1.00 0.00 H new ATOM 618 N PRO A 43 2.502 12.517 -3.256 1.00 0.00 N ATOM 619 CA PRO A 43 1.736 12.095 -4.416 1.00 0.00 C ATOM 620 C PRO A 43 2.659 11.610 -5.536 1.00 0.00 C ATOM 621 O PRO A 43 2.331 10.664 -6.250 1.00 0.00 O ATOM 622 CB PRO A 43 0.914 13.311 -4.809 1.00 0.00 C ATOM 623 CG PRO A 43 1.589 14.502 -4.149 1.00 0.00 C ATOM 624 CD PRO A 43 2.563 13.969 -3.111 1.00 0.00 C ATOM 0 HA PRO A 43 1.088 11.244 -4.205 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.885 13.429 -5.892 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.118 13.211 -4.472 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.114 15.103 -4.892 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.848 15.149 -3.680 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.572 14.342 -3.286 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.279 14.279 -2.105 1.00 0.00 H new ATOM 632 N GLY A 44 3.796 12.280 -5.653 1.00 0.00 N ATOM 633 CA GLY A 44 4.769 11.929 -6.674 1.00 0.00 C ATOM 634 C GLY A 44 4.857 10.411 -6.849 1.00 0.00 C ATOM 635 O GLY A 44 4.863 9.912 -7.974 1.00 0.00 O ATOM 0 H GLY A 44 4.065 13.064 -5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.491 12.392 -7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.747 12.324 -6.400 1.00 0.00 H new ATOM 639 N VAL A 45 4.922 9.720 -5.721 1.00 0.00 N ATOM 640 CA VAL A 45 5.009 8.270 -5.736 1.00 0.00 C ATOM 641 C VAL A 45 3.598 7.679 -5.750 1.00 0.00 C ATOM 642 O VAL A 45 2.618 8.398 -5.563 1.00 0.00 O ATOM 643 CB VAL A 45 5.849 7.783 -4.553 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.937 8.800 -4.199 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.966 7.480 -3.341 1.00 0.00 C ATOM 0 H VAL A 45 4.916 10.137 -4.790 1.00 0.00 H new ATOM 0 HA VAL A 45 5.514 7.928 -6.639 1.00 0.00 H new ATOM 0 HB VAL A 45 6.340 6.856 -4.849 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.520 8.430 -3.355 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.593 8.945 -5.058 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.474 9.750 -3.932 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.588 7.136 -2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.434 8.384 -3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.246 6.704 -3.600 1.00 0.00 H new ATOM 655 N PRO A 46 3.538 6.340 -5.981 1.00 0.00 N ATOM 656 CA PRO A 46 2.263 5.644 -6.022 1.00 0.00 C ATOM 657 C PRO A 46 1.692 5.462 -4.614 1.00 0.00 C ATOM 658 O PRO A 46 1.968 4.463 -3.953 1.00 0.00 O ATOM 659 CB PRO A 46 2.557 4.325 -6.718 1.00 0.00 C ATOM 660 CG PRO A 46 4.062 4.131 -6.625 1.00 0.00 C ATOM 661 CD PRO A 46 4.678 5.456 -6.207 1.00 0.00 C ATOM 0 HA PRO A 46 1.497 6.202 -6.561 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.027 3.503 -6.237 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.230 4.350 -7.757 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.302 3.353 -5.901 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.465 3.809 -7.585 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.279 5.346 -5.304 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.336 5.849 -6.982 1.00 0.00 H new ATOM 669 N TRP A 47 0.906 6.444 -4.198 1.00 0.00 N ATOM 670 CA TRP A 47 0.293 6.405 -2.881 1.00 0.00 C ATOM 671 C TRP A 47 0.082 4.938 -2.501 1.00 0.00 C ATOM 672 O TRP A 47 0.577 4.482 -1.472 1.00 0.00 O ATOM 673 CB TRP A 47 -1.000 7.222 -2.853 1.00 0.00 C ATOM 674 CG TRP A 47 -0.800 8.691 -2.474 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.297 9.443 -2.636 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.774 9.560 -1.858 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.103 10.728 -2.171 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.197 10.801 -1.683 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.099 9.305 -1.461 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.871 11.886 -1.109 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.758 10.399 -0.889 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.192 11.655 -0.706 1.00 0.00 C ATOM 0 H TRP A 47 0.679 7.272 -4.750 1.00 0.00 H new ATOM 0 HA TRP A 47 0.944 6.867 -2.139 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.471 7.172 -3.835 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.691 6.765 -2.144 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.218 9.088 -3.075 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.787 11.485 -2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.570 8.342 -1.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.398 12.849 -0.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.779 10.257 -0.567 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.768 12.449 -0.255 1.00 0.00 H new ATOM 693 N CYS A 48 -0.654 4.240 -3.353 1.00 0.00 N ATOM 694 CA CYS A 48 -0.937 2.834 -3.119 1.00 0.00 C ATOM 695 C CYS A 48 0.168 2.006 -3.777 1.00 0.00 C ATOM 696 O CYS A 48 0.328 2.034 -4.996 1.00 0.00 O ATOM 697 CB CYS A 48 -2.325 2.443 -3.632 1.00 0.00 C ATOM 698 SG CYS A 48 -3.083 1.011 -2.781 1.00 0.00 S ATOM 0 H CYS A 48 -1.063 4.621 -4.206 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.949 2.636 -2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.989 3.301 -3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.254 2.219 -4.696 1.00 0.00 H new ATOM 703 N PHE A 49 0.902 1.287 -2.940 1.00 0.00 N ATOM 704 CA PHE A 49 1.988 0.452 -3.425 1.00 0.00 C ATOM 705 C PHE A 49 2.010 -0.895 -2.701 1.00 0.00 C ATOM 706 O PHE A 49 1.373 -1.055 -1.660 1.00 0.00 O ATOM 707 CB PHE A 49 3.292 1.197 -3.130 1.00 0.00 C ATOM 708 CG PHE A 49 3.378 1.761 -1.710 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.562 0.921 -0.656 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.272 3.100 -1.502 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.643 1.444 0.662 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.352 3.623 -0.184 1.00 0.00 C ATOM 713 CZ PHE A 49 3.536 2.784 0.870 1.00 0.00 C ATOM 0 H PHE A 49 0.766 1.265 -1.929 1.00 0.00 H new ATOM 0 HA PHE A 49 1.861 0.260 -4.490 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.130 0.520 -3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.400 2.015 -3.842 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.646 -0.143 -0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.127 3.767 -2.339 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.790 0.778 1.499 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.267 4.687 -0.019 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.597 3.181 1.872 1.00 0.00 H new ATOM 723 N LYS A 50 2.748 -1.830 -3.279 1.00 0.00 N ATOM 724 CA LYS A 50 2.861 -3.159 -2.702 1.00 0.00 C ATOM 725 C LYS A 50 3.598 -3.068 -1.364 1.00 0.00 C ATOM 726 O LYS A 50 4.251 -2.066 -1.078 1.00 0.00 O ATOM 727 CB LYS A 50 3.510 -4.123 -3.698 1.00 0.00 C ATOM 728 CG LYS A 50 2.627 -4.311 -4.933 1.00 0.00 C ATOM 729 CD LYS A 50 2.728 -5.741 -5.467 1.00 0.00 C ATOM 730 CE LYS A 50 3.040 -5.747 -6.965 1.00 0.00 C ATOM 731 NZ LYS A 50 2.173 -6.716 -7.671 1.00 0.00 N ATOM 0 H LYS A 50 3.274 -1.694 -4.142 1.00 0.00 H new ATOM 0 HA LYS A 50 1.873 -3.570 -2.495 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.485 -3.739 -3.999 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.681 -5.087 -3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.591 -4.085 -4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.927 -3.607 -5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.507 -6.280 -4.928 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.791 -6.268 -5.285 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.891 -4.749 -7.377 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.087 -6.004 -7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.398 -6.707 -8.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.335 -7.670 -7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.176 -6.453 -7.535 1.00 0.00 H new ATOM 745 N PRO A 51 3.466 -4.157 -0.560 1.00 0.00 N ATOM 746 CA PRO A 51 4.112 -4.210 0.740 1.00 0.00 C ATOM 747 C PRO A 51 5.615 -4.456 0.597 1.00 0.00 C ATOM 748 O PRO A 51 6.031 -5.467 0.034 1.00 0.00 O ATOM 749 CB PRO A 51 3.397 -5.322 1.490 1.00 0.00 C ATOM 750 CG PRO A 51 2.698 -6.157 0.429 1.00 0.00 C ATOM 751 CD PRO A 51 2.701 -5.362 -0.866 1.00 0.00 C ATOM 0 HA PRO A 51 4.038 -3.269 1.284 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.103 -5.926 2.060 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.679 -4.914 2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.211 -7.109 0.294 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.677 -6.385 0.734 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.161 -5.927 -1.677 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.687 -5.117 -1.183 1.00 0.00 H new ATOM 759 N LEU A 52 6.389 -3.513 1.114 1.00 0.00 N ATOM 760 CA LEU A 52 7.837 -3.614 1.051 1.00 0.00 C ATOM 761 C LEU A 52 8.245 -5.086 1.142 1.00 0.00 C ATOM 762 O LEU A 52 7.777 -5.811 2.019 1.00 0.00 O ATOM 763 CB LEU A 52 8.483 -2.730 2.119 1.00 0.00 C ATOM 764 CG LEU A 52 10.005 -2.830 2.241 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.545 -1.792 3.227 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.433 -4.251 2.613 1.00 0.00 C ATOM 0 H LEU A 52 6.040 -2.675 1.579 1.00 0.00 H new ATOM 0 HA LEU A 52 8.204 -3.239 0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.222 -1.692 1.910 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.044 -2.981 3.084 1.00 0.00 H new ATOM 0 HG LEU A 52 10.441 -2.607 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.629 -1.884 3.295 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.287 -0.792 2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.104 -1.960 4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.519 -4.295 2.693 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.987 -4.527 3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.098 -4.945 1.842 1.00 0.00 H new ATOM 778 N GLN A 53 9.113 -5.484 0.223 1.00 0.00 N ATOM 779 CA GLN A 53 9.590 -6.856 0.189 1.00 0.00 C ATOM 780 C GLN A 53 10.449 -7.151 1.420 1.00 0.00 C ATOM 781 O GLN A 53 11.659 -7.343 1.306 1.00 0.00 O ATOM 782 CB GLN A 53 10.365 -7.136 -1.100 1.00 0.00 C ATOM 783 CG GLN A 53 11.471 -6.100 -1.310 1.00 0.00 C ATOM 784 CD GLN A 53 11.084 -5.098 -2.401 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.870 -5.445 -3.551 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.008 -3.840 -1.977 1.00 0.00 N ATOM 0 H GLN A 53 9.498 -4.880 -0.503 1.00 0.00 H new ATOM 0 HA GLN A 53 8.726 -7.520 0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.800 -8.134 -1.057 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.682 -7.122 -1.950 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.661 -5.571 -0.376 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.398 -6.603 -1.585 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.200 -3.619 -1.000 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.758 -3.096 -2.629 1.00 0.00 H new