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 Set 1.1: A 23 TYR OH : rot 30:sc= -2.03! USER MOD Set 1.2: A 25 HIS : no HD1:sc= -5.75! C(o=-7.8!,f=-8.2!) USER MOD Single : A 10 GLN : amide:sc= -1.46 K(o=-1.5,f=-6.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 124:sc= -2.28! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -8.57! C(o=-8.6!,f=-13!) USER MOD Single : A 33 ASN : amide:sc= -1.78! C(o=-1.8!,f=-3.2!) 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= -1.85 K(o=-1.9,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.716 -3.132 6.636 1.00 0.00 N ATOM 130 CA GLN A 10 5.048 -3.531 5.408 1.00 0.00 C ATOM 131 C GLN A 10 4.958 -2.346 4.444 1.00 0.00 C ATOM 132 O GLN A 10 5.469 -2.410 3.327 1.00 0.00 O ATOM 133 CB GLN A 10 3.661 -4.107 5.701 1.00 0.00 C ATOM 134 CG GLN A 10 3.343 -5.274 4.764 1.00 0.00 C ATOM 135 CD GLN A 10 1.844 -5.581 4.761 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.212 -5.702 3.724 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.313 -5.700 5.974 1.00 0.00 N ATOM 0 HA GLN A 10 5.638 -4.315 4.934 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.615 -4.444 6.736 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.908 -3.328 5.586 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.671 -5.033 3.753 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.898 -6.158 5.077 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.899 -5.587 6.801 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.319 -5.905 6.078 1.00 0.00 H new ATOM 146 N CYS A 11 4.304 -1.293 4.911 1.00 0.00 N ATOM 147 CA CYS A 11 4.140 -0.095 4.105 1.00 0.00 C ATOM 148 C CYS A 11 5.159 0.945 4.576 1.00 0.00 C ATOM 149 O CYS A 11 4.817 2.110 4.770 1.00 0.00 O ATOM 150 CB CYS A 11 2.708 0.439 4.169 1.00 0.00 C ATOM 151 SG CYS A 11 1.421 -0.842 4.399 1.00 0.00 S ATOM 0 H CYS A 11 3.881 -1.244 5.838 1.00 0.00 H new ATOM 0 HA CYS A 11 4.322 -0.332 3.057 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.638 1.155 4.988 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.497 0.985 3.249 1.00 0.00 H new ATOM 156 N ALA A 12 6.390 0.485 4.746 1.00 0.00 N ATOM 157 CA ALA A 12 7.460 1.361 5.191 1.00 0.00 C ATOM 158 C ALA A 12 8.487 1.517 4.067 1.00 0.00 C ATOM 159 O ALA A 12 9.681 1.310 4.279 1.00 0.00 O ATOM 160 CB ALA A 12 8.080 0.801 6.473 1.00 0.00 C ATOM 0 H ALA A 12 6.670 -0.482 4.584 1.00 0.00 H new ATOM 0 HA ALA A 12 7.072 2.353 5.423 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.883 1.459 6.806 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.317 0.738 7.249 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.483 -0.193 6.278 1.00 0.00 H new ATOM 166 N VAL A 13 7.984 1.879 2.896 1.00 0.00 N ATOM 167 CA VAL A 13 8.842 2.065 1.738 1.00 0.00 C ATOM 168 C VAL A 13 9.262 3.533 1.650 1.00 0.00 C ATOM 169 O VAL A 13 8.513 4.422 2.053 1.00 0.00 O ATOM 170 CB VAL A 13 8.134 1.568 0.476 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.106 0.826 -0.442 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.935 0.687 0.832 1.00 0.00 C ATOM 0 H VAL A 13 6.993 2.049 2.724 1.00 0.00 H new ATOM 0 HA VAL A 13 9.752 1.473 1.838 1.00 0.00 H new ATOM 0 HB VAL A 13 7.762 2.438 -0.064 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.577 0.483 -1.331 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.913 1.497 -0.736 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.522 -0.032 0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.449 0.347 -0.083 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.275 -0.176 1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.226 1.261 1.428 1.00 0.00 H new ATOM 182 N PRO A 14 10.489 3.749 1.105 1.00 0.00 N ATOM 183 CA PRO A 14 11.017 5.095 0.959 1.00 0.00 C ATOM 184 C PRO A 14 10.337 5.827 -0.200 1.00 0.00 C ATOM 185 O PRO A 14 10.653 6.983 -0.479 1.00 0.00 O ATOM 186 CB PRO A 14 12.511 4.910 0.749 1.00 0.00 C ATOM 187 CG PRO A 14 12.697 3.463 0.323 1.00 0.00 C ATOM 188 CD PRO A 14 11.404 2.721 0.617 1.00 0.00 C ATOM 0 HA PRO A 14 10.825 5.720 1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.885 5.593 -0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.063 5.121 1.665 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.937 3.405 -0.739 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.528 3.010 0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.014 2.236 -0.278 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.556 1.940 1.362 1.00 0.00 H new ATOM 196 N ALA A 15 9.416 5.125 -0.843 1.00 0.00 N ATOM 197 CA ALA A 15 8.688 5.694 -1.964 1.00 0.00 C ATOM 198 C ALA A 15 9.460 5.423 -3.257 1.00 0.00 C ATOM 199 O ALA A 15 8.870 5.357 -4.335 1.00 0.00 O ATOM 200 CB ALA A 15 8.462 7.187 -1.722 1.00 0.00 C ATOM 0 H ALA A 15 9.157 4.167 -0.609 1.00 0.00 H new ATOM 0 HA ALA A 15 7.707 5.228 -2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.916 7.613 -2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.885 7.324 -0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.424 7.689 -1.622 1.00 0.00 H new ATOM 206 N LYS A 16 10.768 5.275 -3.108 1.00 0.00 N ATOM 207 CA LYS A 16 11.627 5.013 -4.250 1.00 0.00 C ATOM 208 C LYS A 16 11.700 3.504 -4.494 1.00 0.00 C ATOM 209 O LYS A 16 12.478 3.043 -5.327 1.00 0.00 O ATOM 210 CB LYS A 16 12.995 5.671 -4.054 1.00 0.00 C ATOM 211 CG LYS A 16 13.748 5.032 -2.886 1.00 0.00 C ATOM 212 CD LYS A 16 14.469 3.757 -3.329 1.00 0.00 C ATOM 213 CE LYS A 16 15.946 3.796 -2.932 1.00 0.00 C ATOM 214 NZ LYS A 16 16.203 2.874 -1.803 1.00 0.00 N ATOM 0 H LYS A 16 11.254 5.332 -2.213 1.00 0.00 H new ATOM 0 HA LYS A 16 11.209 5.462 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.583 5.575 -4.967 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.866 6.737 -3.869 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.471 5.741 -2.483 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.049 4.798 -2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.990 2.888 -2.877 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.382 3.643 -4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.565 3.518 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.227 4.811 -2.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.210 2.912 -1.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.626 3.157 -0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.954 1.904 -2.083 1.00 0.00 H new ATOM 228 N ASP A 17 10.877 2.777 -3.751 1.00 0.00 N ATOM 229 CA ASP A 17 10.839 1.330 -3.876 1.00 0.00 C ATOM 230 C ASP A 17 9.382 0.869 -3.966 1.00 0.00 C ATOM 231 O ASP A 17 9.074 -0.285 -3.674 1.00 0.00 O ATOM 232 CB ASP A 17 11.473 0.655 -2.659 1.00 0.00 C ATOM 233 CG ASP A 17 11.263 -0.858 -2.575 1.00 0.00 C ATOM 234 OD1 ASP A 17 11.257 -1.491 -3.653 1.00 0.00 O ATOM 235 OD2 ASP A 17 11.112 -1.348 -1.435 1.00 0.00 O ATOM 0 H ASP A 17 10.232 3.163 -3.061 1.00 0.00 H new ATOM 0 HA ASP A 17 11.395 1.054 -4.772 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.544 0.858 -2.667 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.068 1.113 -1.757 1.00 0.00 H new ATOM 240 N ARG A 18 8.526 1.795 -4.372 1.00 0.00 N ATOM 241 CA ARG A 18 7.110 1.499 -4.504 1.00 0.00 C ATOM 242 C ARG A 18 6.854 0.685 -5.775 1.00 0.00 C ATOM 243 O ARG A 18 7.410 0.985 -6.830 1.00 0.00 O ATOM 244 CB ARG A 18 6.280 2.783 -4.554 1.00 0.00 C ATOM 245 CG ARG A 18 6.754 3.783 -3.497 1.00 0.00 C ATOM 246 CD ARG A 18 6.068 3.527 -2.154 1.00 0.00 C ATOM 247 NE ARG A 18 5.715 4.812 -1.512 1.00 0.00 N ATOM 248 CZ ARG A 18 5.618 4.989 -0.187 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.847 3.964 0.644 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.292 6.192 0.306 1.00 0.00 N ATOM 0 H ARG A 18 8.786 2.751 -4.614 1.00 0.00 H new ATOM 0 HA ARG A 18 6.810 0.920 -3.630 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.356 3.232 -5.544 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.228 2.547 -4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.835 3.707 -3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.541 4.799 -3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.170 2.927 -2.304 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.728 2.955 -1.502 1.00 0.00 H new ATOM 0 HE ARG A 18 5.534 5.614 -2.116 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.095 3.049 0.269 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.773 4.099 1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.118 6.972 -0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.218 6.327 1.314 1.00 0.00 H new ATOM 264 N VAL A 19 6.013 -0.329 -5.630 1.00 0.00 N ATOM 265 CA VAL A 19 5.678 -1.188 -6.753 1.00 0.00 C ATOM 266 C VAL A 19 4.430 -0.643 -7.452 1.00 0.00 C ATOM 267 O VAL A 19 3.926 -1.251 -8.394 1.00 0.00 O ATOM 268 CB VAL A 19 5.513 -2.632 -6.276 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.765 -3.619 -7.418 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.429 -2.924 -5.086 1.00 0.00 C ATOM 0 H VAL A 19 5.554 -0.575 -4.753 1.00 0.00 H new ATOM 0 HA VAL A 19 6.485 -1.192 -7.485 1.00 0.00 H new ATOM 0 HB VAL A 19 4.483 -2.760 -5.945 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.641 -4.638 -7.052 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.054 -3.434 -8.223 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.780 -3.489 -7.794 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.292 -3.957 -4.766 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.467 -2.770 -5.380 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.181 -2.254 -4.263 1.00 0.00 H new ATOM 280 N ASP A 20 3.968 0.498 -6.962 1.00 0.00 N ATOM 281 CA ASP A 20 2.789 1.132 -7.527 1.00 0.00 C ATOM 282 C ASP A 20 1.719 0.070 -7.788 1.00 0.00 C ATOM 283 O ASP A 20 1.711 -0.563 -8.843 1.00 0.00 O ATOM 284 CB ASP A 20 3.114 1.812 -8.859 1.00 0.00 C ATOM 285 CG ASP A 20 2.053 2.793 -9.360 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.878 2.603 -8.978 1.00 0.00 O ATOM 287 OD2 ASP A 20 2.440 3.711 -10.115 1.00 0.00 O ATOM 0 H ASP A 20 4.389 1.000 -6.180 1.00 0.00 H new ATOM 0 HA ASP A 20 2.436 1.879 -6.817 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.060 2.344 -8.757 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.262 1.042 -9.616 1.00 0.00 H new ATOM 292 N CYS A 21 0.842 -0.093 -6.808 1.00 0.00 N ATOM 293 CA CYS A 21 -0.230 -1.068 -6.918 1.00 0.00 C ATOM 294 C CYS A 21 -1.144 -0.649 -8.071 1.00 0.00 C ATOM 295 O CYS A 21 -1.968 -1.438 -8.533 1.00 0.00 O ATOM 296 CB CYS A 21 -0.999 -1.214 -5.603 1.00 0.00 C ATOM 297 SG CYS A 21 -1.267 -2.940 -5.058 1.00 0.00 S ATOM 0 H CYS A 21 0.852 0.434 -5.934 1.00 0.00 H new ATOM 0 HA CYS A 21 0.190 -2.052 -7.128 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.458 -0.681 -4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.968 -0.727 -5.709 1.00 0.00 H new ATOM 302 N GLY A 22 -0.968 0.591 -8.502 1.00 0.00 N ATOM 303 CA GLY A 22 -1.767 1.124 -9.592 1.00 0.00 C ATOM 304 C GLY A 22 -3.262 0.959 -9.308 1.00 0.00 C ATOM 305 O GLY A 22 -3.927 0.130 -9.927 1.00 0.00 O ATOM 0 H GLY A 22 -0.284 1.242 -8.116 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.535 2.179 -9.736 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.511 0.612 -10.520 1.00 0.00 H new ATOM 309 N TYR A 23 -3.746 1.762 -8.372 1.00 0.00 N ATOM 310 CA TYR A 23 -5.149 1.716 -7.999 1.00 0.00 C ATOM 311 C TYR A 23 -5.725 3.126 -7.854 1.00 0.00 C ATOM 312 O TYR A 23 -5.040 4.036 -7.391 1.00 0.00 O ATOM 313 CB TYR A 23 -5.201 1.014 -6.640 1.00 0.00 C ATOM 314 CG TYR A 23 -6.378 0.049 -6.482 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.385 -1.148 -7.170 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.431 0.374 -5.652 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.493 -2.056 -7.022 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.538 -0.534 -5.504 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.514 -1.705 -6.196 1.00 0.00 C ATOM 320 OH TYR A 23 -9.560 -2.563 -6.056 1.00 0.00 O ATOM 0 H TYR A 23 -3.191 2.448 -7.861 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.732 1.197 -8.760 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.272 0.465 -6.491 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.255 1.768 -5.855 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.560 -1.403 -7.819 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.425 1.310 -5.113 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.512 -2.995 -7.555 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.369 -0.291 -4.858 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.247 -3.483 -6.178 1.00 0.00 H new ATOM 330 N PRO A 24 -7.013 3.266 -8.269 1.00 0.00 N ATOM 331 CA PRO A 24 -7.689 4.550 -8.190 1.00 0.00 C ATOM 332 C PRO A 24 -8.082 4.874 -6.747 1.00 0.00 C ATOM 333 O PRO A 24 -7.310 5.487 -6.012 1.00 0.00 O ATOM 334 CB PRO A 24 -8.886 4.422 -9.117 1.00 0.00 C ATOM 335 CG PRO A 24 -9.099 2.930 -9.320 1.00 0.00 C ATOM 336 CD PRO A 24 -7.856 2.210 -8.823 1.00 0.00 C ATOM 0 HA PRO A 24 -7.053 5.380 -8.496 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.770 4.887 -8.680 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.699 4.923 -10.067 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.980 2.592 -8.774 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.273 2.709 -10.373 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.105 1.465 -8.067 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.351 1.685 -9.634 1.00 0.00 H new ATOM 344 N HIS A 25 -9.284 4.449 -6.385 1.00 0.00 N ATOM 345 CA HIS A 25 -9.789 4.686 -5.044 1.00 0.00 C ATOM 346 C HIS A 25 -8.811 4.112 -4.018 1.00 0.00 C ATOM 347 O HIS A 25 -8.882 2.931 -3.680 1.00 0.00 O ATOM 348 CB HIS A 25 -11.206 4.128 -4.890 1.00 0.00 C ATOM 349 CG HIS A 25 -11.361 2.707 -5.375 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.593 2.142 -5.660 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.429 1.742 -5.622 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.398 0.894 -6.059 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.057 0.647 -6.034 1.00 0.00 N ATOM 0 H HIS A 25 -9.923 3.942 -6.998 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.862 5.759 -4.864 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.492 4.176 -3.839 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.899 4.766 -5.439 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.361 1.850 -5.503 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.167 0.194 -6.353 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -10.610 -0.234 -6.290 1.00 0.00 H new ATOM 362 N VAL A 26 -7.920 4.974 -3.550 1.00 0.00 N ATOM 363 CA VAL A 26 -6.928 4.567 -2.569 1.00 0.00 C ATOM 364 C VAL A 26 -7.011 5.491 -1.353 1.00 0.00 C ATOM 365 O VAL A 26 -6.871 6.706 -1.481 1.00 0.00 O ATOM 366 CB VAL A 26 -5.538 4.544 -3.209 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.461 3.490 -4.315 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.157 5.927 -3.741 1.00 0.00 C ATOM 0 H VAL A 26 -7.864 5.953 -3.832 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.128 3.553 -2.221 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.818 4.272 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.463 3.495 -4.753 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.668 2.506 -3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.197 3.718 -5.086 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.165 5.883 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.882 6.241 -4.492 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.152 6.644 -2.920 1.00 0.00 H new ATOM 378 N THR A 27 -7.240 4.879 -0.200 1.00 0.00 N ATOM 379 CA THR A 27 -7.344 5.631 1.039 1.00 0.00 C ATOM 380 C THR A 27 -6.506 4.971 2.136 1.00 0.00 C ATOM 381 O THR A 27 -6.038 3.846 1.972 1.00 0.00 O ATOM 382 CB THR A 27 -8.826 5.751 1.397 1.00 0.00 C ATOM 383 OG1 THR A 27 -9.129 4.516 2.039 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.728 5.759 0.160 1.00 0.00 C ATOM 0 H THR A 27 -7.356 3.871 -0.098 1.00 0.00 H new ATOM 0 HA THR A 27 -6.940 6.637 0.925 1.00 0.00 H new ATOM 0 HB THR A 27 -8.988 6.663 1.971 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.497 4.692 2.930 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.769 5.846 0.470 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.467 6.605 -0.475 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.591 4.832 -0.396 1.00 0.00 H new ATOM 392 N PRO A 28 -6.337 5.720 3.259 1.00 0.00 N ATOM 393 CA PRO A 28 -5.564 5.219 4.383 1.00 0.00 C ATOM 394 C PRO A 28 -6.350 4.163 5.162 1.00 0.00 C ATOM 395 O PRO A 28 -6.312 4.138 6.391 1.00 0.00 O ATOM 396 CB PRO A 28 -5.236 6.449 5.213 1.00 0.00 C ATOM 397 CG PRO A 28 -6.224 7.520 4.780 1.00 0.00 C ATOM 398 CD PRO A 28 -6.877 7.057 3.488 1.00 0.00 C ATOM 0 HA PRO A 28 -4.652 4.709 4.073 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.331 6.238 6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.209 6.773 5.042 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.977 7.680 5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.714 8.472 4.630 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.963 7.035 3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.639 7.727 2.662 1.00 0.00 H new ATOM 406 N LYS A 29 -7.043 3.317 4.415 1.00 0.00 N ATOM 407 CA LYS A 29 -7.837 2.261 5.021 1.00 0.00 C ATOM 408 C LYS A 29 -8.522 1.448 3.920 1.00 0.00 C ATOM 409 O LYS A 29 -8.685 0.236 4.050 1.00 0.00 O ATOM 410 CB LYS A 29 -8.808 2.844 6.050 1.00 0.00 C ATOM 411 CG LYS A 29 -9.104 1.832 7.159 1.00 0.00 C ATOM 412 CD LYS A 29 -10.177 0.834 6.718 1.00 0.00 C ATOM 413 CE LYS A 29 -10.933 0.273 7.924 1.00 0.00 C ATOM 414 NZ LYS A 29 -10.238 -0.917 8.464 1.00 0.00 N ATOM 0 H LYS A 29 -7.072 3.341 3.396 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.198 1.573 5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.384 3.750 6.483 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.737 3.131 5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.191 1.298 7.422 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.436 2.356 8.055 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.877 1.323 6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.714 0.018 6.163 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.013 1.037 8.698 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.949 0.007 7.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.764 -1.285 9.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.183 -1.651 7.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.277 -0.653 8.761 1.00 0.00 H new ATOM 428 N GLU A 30 -8.903 2.148 2.862 1.00 0.00 N ATOM 429 CA GLU A 30 -9.567 1.507 1.740 1.00 0.00 C ATOM 430 C GLU A 30 -8.533 0.915 0.780 1.00 0.00 C ATOM 431 O GLU A 30 -8.820 -0.047 0.069 1.00 0.00 O ATOM 432 CB GLU A 30 -10.489 2.488 1.015 1.00 0.00 C ATOM 433 CG GLU A 30 -11.586 1.746 0.249 1.00 0.00 C ATOM 434 CD GLU A 30 -12.640 2.720 -0.282 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.374 3.320 -1.345 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.688 2.842 0.388 1.00 0.00 O ATOM 0 H GLU A 30 -8.765 3.153 2.758 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.185 0.695 2.124 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.941 3.169 1.736 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.906 3.097 0.324 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.145 1.194 -0.581 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -12.059 1.014 0.903 1.00 0.00 H new ATOM 443 N CYS A 31 -7.351 1.514 0.790 1.00 0.00 N ATOM 444 CA CYS A 31 -6.273 1.059 -0.071 1.00 0.00 C ATOM 445 C CYS A 31 -5.572 -0.115 0.617 1.00 0.00 C ATOM 446 O CYS A 31 -4.961 -0.952 -0.045 1.00 0.00 O ATOM 447 CB CYS A 31 -5.298 2.190 -0.403 1.00 0.00 C ATOM 448 SG CYS A 31 -3.596 1.645 -0.799 1.00 0.00 S ATOM 0 H CYS A 31 -7.116 2.311 1.381 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.682 0.729 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.691 2.752 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.257 2.876 0.443 1.00 0.00 H new ATOM 453 N ASN A 32 -5.685 -0.139 1.937 1.00 0.00 N ATOM 454 CA ASN A 32 -5.070 -1.195 2.722 1.00 0.00 C ATOM 455 C ASN A 32 -6.101 -2.295 2.986 1.00 0.00 C ATOM 456 O ASN A 32 -5.801 -3.286 3.650 1.00 0.00 O ATOM 457 CB ASN A 32 -4.586 -0.667 4.074 1.00 0.00 C ATOM 458 CG ASN A 32 -4.589 0.863 4.098 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.360 1.525 3.099 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.861 1.384 5.291 1.00 0.00 N ATOM 0 H ASN A 32 -6.194 0.557 2.483 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.219 -1.580 2.160 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.228 -1.048 4.868 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.580 -1.035 4.273 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -4.887 2.397 5.411 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.043 0.771 6.086 1.00 0.00 H new ATOM 467 N ASN A 33 -7.295 -2.082 2.452 1.00 0.00 N ATOM 468 CA ASN A 33 -8.372 -3.043 2.621 1.00 0.00 C ATOM 469 C ASN A 33 -8.576 -3.810 1.313 1.00 0.00 C ATOM 470 O ASN A 33 -8.832 -5.013 1.329 1.00 0.00 O ATOM 471 CB ASN A 33 -9.687 -2.341 2.967 1.00 0.00 C ATOM 472 CG ASN A 33 -10.805 -3.358 3.208 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.915 -4.369 2.534 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.625 -3.034 4.203 1.00 0.00 N ATOM 0 H ASN A 33 -7.540 -1.258 1.902 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.098 -3.717 3.433 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.552 -1.726 3.857 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.970 -1.670 2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.404 -3.648 4.442 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.475 -2.172 4.727 1.00 0.00 H new ATOM 481 N ARG A 34 -8.454 -3.083 0.213 1.00 0.00 N ATOM 482 CA ARG A 34 -8.622 -3.680 -1.101 1.00 0.00 C ATOM 483 C ARG A 34 -7.592 -4.791 -1.315 1.00 0.00 C ATOM 484 O ARG A 34 -7.851 -5.751 -2.039 1.00 0.00 O ATOM 485 CB ARG A 34 -8.468 -2.633 -2.206 1.00 0.00 C ATOM 486 CG ARG A 34 -9.433 -2.908 -3.361 1.00 0.00 C ATOM 487 CD ARG A 34 -10.839 -3.212 -2.840 1.00 0.00 C ATOM 488 NE ARG A 34 -11.061 -4.675 -2.806 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.270 -5.250 -2.771 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.374 -4.491 -2.764 1.00 0.00 N ATOM 491 NH2 ARG A 34 -12.376 -6.586 -2.742 1.00 0.00 N ATOM 0 H ARG A 34 -8.241 -2.086 0.204 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.628 -4.097 -1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.656 -1.639 -1.799 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.443 -2.637 -2.575 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.466 -2.044 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.070 -3.750 -3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.964 -2.794 -1.841 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.583 -2.738 -3.480 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.242 -5.283 -2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -13.294 -3.474 -2.785 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.294 -4.930 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.536 -7.164 -2.747 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.297 -7.024 -2.715 1.00 0.00 H new ATOM 505 N GLY A 35 -6.446 -4.624 -0.671 1.00 0.00 N ATOM 506 CA GLY A 35 -5.376 -5.601 -0.781 1.00 0.00 C ATOM 507 C GLY A 35 -4.081 -4.944 -1.261 1.00 0.00 C ATOM 508 O GLY A 35 -3.696 -5.095 -2.420 1.00 0.00 O ATOM 0 H GLY A 35 -6.235 -3.826 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.211 -6.075 0.187 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.668 -6.388 -1.476 1.00 0.00 H new ATOM 512 N CYS A 36 -3.443 -4.228 -0.346 1.00 0.00 N ATOM 513 CA CYS A 36 -2.199 -3.547 -0.662 1.00 0.00 C ATOM 514 C CYS A 36 -1.866 -2.596 0.489 1.00 0.00 C ATOM 515 O CYS A 36 -2.368 -2.761 1.600 1.00 0.00 O ATOM 516 CB CYS A 36 -2.279 -2.814 -2.003 1.00 0.00 C ATOM 517 SG CYS A 36 -1.023 -3.322 -3.232 1.00 0.00 S ATOM 0 H CYS A 36 -3.765 -4.105 0.614 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.399 -4.279 -0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.269 -2.973 -2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.178 -1.744 -1.823 1.00 0.00 H new ATOM 522 N CYS A 37 -1.022 -1.622 0.184 1.00 0.00 N ATOM 523 CA CYS A 37 -0.616 -0.644 1.180 1.00 0.00 C ATOM 524 C CYS A 37 -0.959 0.750 0.652 1.00 0.00 C ATOM 525 O CYS A 37 -0.958 0.978 -0.557 1.00 0.00 O ATOM 526 CB CYS A 37 0.869 -0.774 1.527 1.00 0.00 C ATOM 527 SG CYS A 37 1.252 -2.025 2.806 1.00 0.00 S ATOM 0 H CYS A 37 -0.608 -1.489 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.156 -0.822 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.419 -1.023 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.235 0.195 1.866 1.00 0.00 H new ATOM 532 N PHE A 38 -1.246 1.647 1.584 1.00 0.00 N ATOM 533 CA PHE A 38 -1.591 3.012 1.228 1.00 0.00 C ATOM 534 C PHE A 38 -0.531 3.995 1.732 1.00 0.00 C ATOM 535 O PHE A 38 0.401 3.602 2.432 1.00 0.00 O ATOM 536 CB PHE A 38 -2.925 3.328 1.906 1.00 0.00 C ATOM 537 CG PHE A 38 -3.371 4.784 1.755 1.00 0.00 C ATOM 538 CD1 PHE A 38 -4.052 5.175 0.644 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.086 5.688 2.730 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.466 6.526 0.503 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.500 7.039 2.589 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.181 7.429 1.479 1.00 0.00 C ATOM 0 H PHE A 38 -1.247 1.454 2.586 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.652 3.109 0.144 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.695 2.678 1.490 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.847 3.091 2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.278 4.458 -0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.545 5.378 3.612 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.007 6.836 -0.379 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.274 7.757 3.364 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.496 8.457 1.372 1.00 0.00 H new ATOM 552 N ASP A 39 -0.710 5.252 1.356 1.00 0.00 N ATOM 553 CA ASP A 39 0.220 6.294 1.760 1.00 0.00 C ATOM 554 C ASP A 39 -0.189 7.617 1.109 1.00 0.00 C ATOM 555 O ASP A 39 -0.593 7.642 -0.052 1.00 0.00 O ATOM 556 CB ASP A 39 1.645 5.965 1.311 1.00 0.00 C ATOM 557 CG ASP A 39 2.672 7.072 1.559 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.180 7.128 2.700 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.926 7.835 0.603 1.00 0.00 O ATOM 0 H ASP A 39 -1.485 5.573 0.776 1.00 0.00 H new ATOM 0 HA ASP A 39 0.193 6.367 2.847 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.973 5.063 1.827 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.630 5.735 0.246 1.00 0.00 H new ATOM 564 N SER A 40 -0.069 8.684 1.886 1.00 0.00 N ATOM 565 CA SER A 40 -0.421 10.007 1.399 1.00 0.00 C ATOM 566 C SER A 40 0.721 10.987 1.678 1.00 0.00 C ATOM 567 O SER A 40 0.524 12.201 1.642 1.00 0.00 O ATOM 568 CB SER A 40 -1.717 10.504 2.043 1.00 0.00 C ATOM 569 OG SER A 40 -1.552 10.778 3.431 1.00 0.00 O ATOM 0 H SER A 40 0.267 8.659 2.849 1.00 0.00 H new ATOM 0 HA SER A 40 -0.583 9.944 0.323 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.052 11.407 1.533 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.498 9.755 1.912 1.00 0.00 H new ATOM 0 HG SER A 40 -2.401 11.094 3.805 1.00 0.00 H new ATOM 575 N ARG A 41 1.889 10.424 1.950 1.00 0.00 N ATOM 576 CA ARG A 41 3.062 11.233 2.234 1.00 0.00 C ATOM 577 C ARG A 41 3.397 12.122 1.035 1.00 0.00 C ATOM 578 O ARG A 41 3.563 13.332 1.181 1.00 0.00 O ATOM 579 CB ARG A 41 4.270 10.355 2.564 1.00 0.00 C ATOM 580 CG ARG A 41 5.157 11.016 3.621 1.00 0.00 C ATOM 581 CD ARG A 41 5.568 10.010 4.698 1.00 0.00 C ATOM 582 NE ARG A 41 5.777 10.707 5.987 1.00 0.00 N ATOM 583 CZ ARG A 41 6.777 11.566 6.224 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.667 11.840 5.261 1.00 0.00 N ATOM 585 NH2 ARG A 41 6.888 12.151 7.425 1.00 0.00 N ATOM 0 H ARG A 41 2.048 9.417 1.980 1.00 0.00 H new ATOM 0 HA ARG A 41 2.834 11.856 3.099 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.930 9.384 2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.850 10.174 1.659 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.047 11.431 3.147 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.623 11.848 4.080 1.00 0.00 H new ATOM 0 HD2 ARG A 41 4.797 9.247 4.808 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.483 9.498 4.399 1.00 0.00 H new ATOM 0 HE ARG A 41 5.118 10.521 6.743 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.583 11.394 4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.429 12.494 5.441 1.00 0.00 H new ATOM 0 HH21 ARG A 41 6.211 11.942 8.159 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.650 12.805 7.605 1.00 0.00 H new ATOM 599 N ILE A 42 3.488 11.487 -0.125 1.00 0.00 N ATOM 600 CA ILE A 42 3.801 12.204 -1.349 1.00 0.00 C ATOM 601 C ILE A 42 2.998 11.606 -2.505 1.00 0.00 C ATOM 602 O ILE A 42 2.877 10.386 -2.617 1.00 0.00 O ATOM 603 CB ILE A 42 5.311 12.217 -1.591 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.994 11.060 -0.859 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.916 13.571 -1.212 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.479 9.711 -1.365 1.00 0.00 C ATOM 0 H ILE A 42 3.350 10.483 -0.242 1.00 0.00 H new ATOM 0 HA ILE A 42 3.506 13.250 -1.264 1.00 0.00 H new ATOM 0 HB ILE A 42 5.487 12.072 -2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.073 11.119 -1.004 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.812 11.144 0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.991 13.553 -1.394 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.459 14.355 -1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.730 13.770 -0.157 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.981 8.906 -0.828 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.404 9.645 -1.196 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.685 9.620 -2.431 1.00 0.00 H new ATOM 618 N PRO A 43 2.455 12.514 -3.359 1.00 0.00 N ATOM 619 CA PRO A 43 1.667 12.089 -4.504 1.00 0.00 C ATOM 620 C PRO A 43 2.565 11.532 -5.611 1.00 0.00 C ATOM 621 O PRO A 43 2.208 10.559 -6.274 1.00 0.00 O ATOM 622 CB PRO A 43 0.895 13.326 -4.931 1.00 0.00 C ATOM 623 CG PRO A 43 1.622 14.507 -4.310 1.00 0.00 C ATOM 624 CD PRO A 43 2.577 13.966 -3.259 1.00 0.00 C ATOM 0 HA PRO A 43 0.985 11.273 -4.266 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.866 13.413 -6.017 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.138 13.279 -4.587 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.168 15.063 -5.072 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.911 15.199 -3.859 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.600 14.291 -3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.310 14.318 -2.263 1.00 0.00 H new ATOM 632 N GLY A 44 3.712 12.173 -5.777 1.00 0.00 N ATOM 633 CA GLY A 44 4.663 11.755 -6.793 1.00 0.00 C ATOM 634 C GLY A 44 4.703 10.230 -6.911 1.00 0.00 C ATOM 635 O GLY A 44 4.651 9.688 -8.014 1.00 0.00 O ATOM 0 H GLY A 44 4.005 12.979 -5.225 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.389 12.191 -7.754 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.656 12.130 -6.544 1.00 0.00 H new ATOM 639 N VAL A 45 4.794 9.581 -5.760 1.00 0.00 N ATOM 640 CA VAL A 45 4.841 8.129 -5.721 1.00 0.00 C ATOM 641 C VAL A 45 3.414 7.578 -5.679 1.00 0.00 C ATOM 642 O VAL A 45 2.459 8.331 -5.499 1.00 0.00 O ATOM 643 CB VAL A 45 5.696 7.665 -4.540 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.834 8.650 -4.265 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.838 7.456 -3.290 1.00 0.00 C ATOM 0 H VAL A 45 4.836 10.034 -4.847 1.00 0.00 H new ATOM 0 HA VAL A 45 5.314 7.738 -6.621 1.00 0.00 H new ATOM 0 HB VAL A 45 6.140 6.706 -4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.426 8.296 -3.421 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.470 8.727 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.418 9.630 -4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.470 7.126 -2.466 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.351 8.394 -3.022 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.080 6.699 -3.491 1.00 0.00 H new ATOM 655 N PRO A 46 3.313 6.233 -5.854 1.00 0.00 N ATOM 656 CA PRO A 46 2.019 5.572 -5.838 1.00 0.00 C ATOM 657 C PRO A 46 1.476 5.462 -4.412 1.00 0.00 C ATOM 658 O PRO A 46 1.812 4.528 -3.686 1.00 0.00 O ATOM 659 CB PRO A 46 2.260 4.219 -6.488 1.00 0.00 C ATOM 660 CG PRO A 46 3.761 3.986 -6.420 1.00 0.00 C ATOM 661 CD PRO A 46 4.422 5.309 -6.070 1.00 0.00 C ATOM 0 HA PRO A 46 1.256 6.130 -6.381 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.718 3.432 -5.964 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.910 4.214 -7.520 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.997 3.231 -5.670 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.133 3.614 -7.374 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.041 5.218 -5.177 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.072 5.652 -6.875 1.00 0.00 H new ATOM 669 N TRP A 47 0.646 6.430 -4.053 1.00 0.00 N ATOM 670 CA TRP A 47 0.053 6.455 -2.726 1.00 0.00 C ATOM 671 C TRP A 47 -0.196 5.008 -2.293 1.00 0.00 C ATOM 672 O TRP A 47 0.192 4.610 -1.196 1.00 0.00 O ATOM 673 CB TRP A 47 -1.215 7.311 -2.708 1.00 0.00 C ATOM 674 CG TRP A 47 -0.965 8.785 -2.382 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.140 9.506 -2.614 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.892 9.694 -1.751 1.00 0.00 C ATOM 677 NE1 TRP A 47 -0.005 10.808 -2.181 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.280 10.926 -1.639 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.203 9.483 -1.290 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.903 12.043 -1.070 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.812 10.609 -0.723 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.210 11.856 -0.604 1.00 0.00 C ATOM 0 H TRP A 47 0.370 7.203 -4.658 1.00 0.00 H new ATOM 0 HA TRP A 47 0.729 6.922 -2.010 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.702 7.242 -3.681 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.909 6.900 -1.975 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.032 9.117 -3.081 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.694 11.548 -2.246 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.701 8.528 -1.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.403 12.997 -0.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.821 10.501 -0.352 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.748 12.677 -0.154 1.00 0.00 H new ATOM 693 N CYS A 48 -0.840 4.262 -3.178 1.00 0.00 N ATOM 694 CA CYS A 48 -1.145 2.869 -2.901 1.00 0.00 C ATOM 695 C CYS A 48 -0.082 2.001 -3.576 1.00 0.00 C ATOM 696 O CYS A 48 -0.134 1.777 -4.785 1.00 0.00 O ATOM 697 CB CYS A 48 -2.558 2.498 -3.355 1.00 0.00 C ATOM 698 SG CYS A 48 -3.261 1.014 -2.546 1.00 0.00 S ATOM 0 H CYS A 48 -1.159 4.596 -4.087 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.123 2.697 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.219 3.344 -3.167 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.547 2.336 -4.433 1.00 0.00 H new ATOM 703 N PHE A 49 0.857 1.535 -2.766 1.00 0.00 N ATOM 704 CA PHE A 49 1.932 0.696 -3.271 1.00 0.00 C ATOM 705 C PHE A 49 1.916 -0.679 -2.598 1.00 0.00 C ATOM 706 O PHE A 49 1.259 -0.866 -1.575 1.00 0.00 O ATOM 707 CB PHE A 49 3.246 1.401 -2.932 1.00 0.00 C ATOM 708 CG PHE A 49 3.314 1.938 -1.500 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.436 1.076 -0.456 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.252 3.277 -1.273 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.498 1.574 0.872 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.314 3.776 0.055 1.00 0.00 C ATOM 713 CZ PHE A 49 3.436 2.913 1.100 1.00 0.00 C ATOM 0 H PHE A 49 0.896 1.722 -1.764 1.00 0.00 H new ATOM 0 HA PHE A 49 1.815 0.547 -4.344 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.070 0.705 -3.087 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.392 2.228 -3.627 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.486 0.012 -0.637 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.156 3.961 -2.103 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.594 0.889 1.701 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.264 4.840 0.235 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.484 3.292 2.110 1.00 0.00 H new ATOM 723 N LYS A 50 2.647 -1.605 -3.201 1.00 0.00 N ATOM 724 CA LYS A 50 2.725 -2.957 -2.673 1.00 0.00 C ATOM 725 C LYS A 50 3.462 -2.934 -1.333 1.00 0.00 C ATOM 726 O LYS A 50 4.133 -1.957 -1.005 1.00 0.00 O ATOM 727 CB LYS A 50 3.351 -3.899 -3.704 1.00 0.00 C ATOM 728 CG LYS A 50 2.370 -4.199 -4.839 1.00 0.00 C ATOM 729 CD LYS A 50 2.236 -5.706 -5.064 1.00 0.00 C ATOM 730 CE LYS A 50 2.523 -6.070 -6.523 1.00 0.00 C ATOM 731 NZ LYS A 50 1.621 -7.153 -6.973 1.00 0.00 N ATOM 0 H LYS A 50 3.190 -1.446 -4.050 1.00 0.00 H new ATOM 0 HA LYS A 50 1.727 -3.350 -2.481 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.257 -3.449 -4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.647 -4.829 -3.219 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.394 -3.775 -4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.712 -3.720 -5.756 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.927 -6.238 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.230 -6.029 -4.796 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.391 -5.192 -7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.561 -6.386 -6.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.829 -7.388 -7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.766 -7.995 -6.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.633 -6.838 -6.891 1.00 0.00 H new ATOM 745 N PRO A 51 3.309 -4.052 -0.574 1.00 0.00 N ATOM 746 CA PRO A 51 3.952 -4.170 0.724 1.00 0.00 C ATOM 747 C PRO A 51 5.451 -4.438 0.570 1.00 0.00 C ATOM 748 O PRO A 51 5.848 -5.448 -0.009 1.00 0.00 O ATOM 749 CB PRO A 51 3.216 -5.299 1.427 1.00 0.00 C ATOM 750 CG PRO A 51 2.502 -6.076 0.333 1.00 0.00 C ATOM 751 CD PRO A 51 2.521 -5.230 -0.929 1.00 0.00 C ATOM 0 HA PRO A 51 3.894 -3.251 1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.911 -5.939 1.971 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.506 -4.908 2.156 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.996 -7.032 0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.476 -6.297 0.629 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.971 -5.771 -1.762 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.512 -4.954 -1.236 1.00 0.00 H new ATOM 759 N LEU A 52 6.241 -3.516 1.100 1.00 0.00 N ATOM 760 CA LEU A 52 7.687 -3.641 1.029 1.00 0.00 C ATOM 761 C LEU A 52 8.074 -5.117 1.140 1.00 0.00 C ATOM 762 O LEU A 52 7.560 -5.835 1.996 1.00 0.00 O ATOM 763 CB LEU A 52 8.353 -2.750 2.080 1.00 0.00 C ATOM 764 CG LEU A 52 9.869 -2.900 2.223 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.439 -1.837 3.164 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.241 -4.317 2.666 1.00 0.00 C ATOM 0 H LEU A 52 5.908 -2.680 1.580 1.00 0.00 H new ATOM 0 HA LEU A 52 8.053 -3.287 0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.132 -1.710 1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.894 -2.958 3.047 1.00 0.00 H new ATOM 0 HG LEU A 52 10.322 -2.740 1.244 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.518 -1.966 3.248 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.222 -0.845 2.767 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.983 -1.941 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.324 -4.396 2.760 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.777 -4.531 3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.888 -5.034 1.925 1.00 0.00 H new ATOM 778 N GLN A 53 8.977 -5.526 0.261 1.00 0.00 N ATOM 779 CA GLN A 53 9.439 -6.904 0.248 1.00 0.00 C ATOM 780 C GLN A 53 10.150 -7.237 1.562 1.00 0.00 C ATOM 781 O GLN A 53 11.378 -7.270 1.616 1.00 0.00 O ATOM 782 CB GLN A 53 10.352 -7.165 -0.951 1.00 0.00 C ATOM 783 CG GLN A 53 11.318 -5.999 -1.169 1.00 0.00 C ATOM 784 CD GLN A 53 10.869 -5.129 -2.345 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.538 -5.610 -3.416 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.878 -3.824 -2.086 1.00 0.00 N ATOM 0 H GLN A 53 9.401 -4.927 -0.448 1.00 0.00 H new ATOM 0 HA GLN A 53 8.572 -7.557 0.151 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.916 -8.084 -0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.749 -7.314 -1.846 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.373 -5.394 -0.264 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.321 -6.383 -1.358 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.167 -3.488 -1.167 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.596 -3.159 -2.806 1.00 0.00 H new