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= -1.72! K(o=-1.7!,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -10.4! C(o=-10!,f=-8.5!) USER MOD Single : A 27 THR OG1 : rot 119:sc= -0.658! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -4.44! C(o=-4.4!,f=-14!) USER MOD Single : A 33 ASN : amide:sc= -0.0219 K(o=-0.022,f=-0.72) 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= -1.54 K(o=-1.5,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.007 -2.962 6.891 1.00 0.00 N ATOM 130 CA GLN A 10 4.714 -3.528 5.586 1.00 0.00 C ATOM 131 C GLN A 10 4.656 -2.423 4.529 1.00 0.00 C ATOM 132 O GLN A 10 4.849 -2.683 3.342 1.00 0.00 O ATOM 133 CB GLN A 10 3.410 -4.328 5.615 1.00 0.00 C ATOM 134 CG GLN A 10 3.501 -5.559 4.711 1.00 0.00 C ATOM 135 CD GLN A 10 2.116 -6.158 4.459 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.822 -7.283 4.828 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.286 -5.347 3.811 1.00 0.00 N ATOM 0 HA GLN A 10 5.517 -4.215 5.321 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.192 -4.638 6.637 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.584 -3.695 5.291 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.960 -5.284 3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.146 -6.307 5.173 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.597 -4.417 3.531 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.338 -5.655 3.594 1.00 0.00 H new ATOM 146 N CYS A 11 4.390 -1.213 4.998 1.00 0.00 N ATOM 147 CA CYS A 11 4.305 -0.067 4.109 1.00 0.00 C ATOM 148 C CYS A 11 5.349 0.961 4.548 1.00 0.00 C ATOM 149 O CYS A 11 5.035 2.138 4.716 1.00 0.00 O ATOM 150 CB CYS A 11 2.895 0.526 4.084 1.00 0.00 C ATOM 151 SG CYS A 11 1.568 -0.626 4.595 1.00 0.00 S ATOM 0 H CYS A 11 4.230 -1.001 5.983 1.00 0.00 H new ATOM 0 HA CYS A 11 4.514 -0.381 3.086 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.871 1.398 4.738 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.682 0.878 3.075 1.00 0.00 H new ATOM 156 N ALA A 12 6.571 0.478 4.721 1.00 0.00 N ATOM 157 CA ALA A 12 7.664 1.341 5.138 1.00 0.00 C ATOM 158 C ALA A 12 8.670 1.471 3.992 1.00 0.00 C ATOM 159 O ALA A 12 9.848 1.156 4.157 1.00 0.00 O ATOM 160 CB ALA A 12 8.300 0.781 6.411 1.00 0.00 C ATOM 0 H ALA A 12 6.828 -0.499 4.580 1.00 0.00 H new ATOM 0 HA ALA A 12 7.297 2.341 5.370 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.119 1.428 6.723 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.552 0.736 7.202 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.683 -0.221 6.216 1.00 0.00 H new ATOM 166 N VAL A 13 8.169 1.936 2.857 1.00 0.00 N ATOM 167 CA VAL A 13 9.009 2.111 1.685 1.00 0.00 C ATOM 168 C VAL A 13 9.446 3.574 1.590 1.00 0.00 C ATOM 169 O VAL A 13 8.722 4.471 2.019 1.00 0.00 O ATOM 170 CB VAL A 13 8.272 1.626 0.435 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.214 0.855 -0.493 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.056 0.776 0.811 1.00 0.00 C ATOM 0 H VAL A 13 7.192 2.197 2.724 1.00 0.00 H new ATOM 0 HA VAL A 13 9.912 1.506 1.769 1.00 0.00 H new ATOM 0 HB VAL A 13 7.914 2.503 -0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.665 0.522 -1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.034 1.504 -0.801 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.615 -0.011 0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.550 0.444 -0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.382 -0.092 1.383 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.369 1.370 1.413 1.00 0.00 H new ATOM 182 N PRO A 14 10.661 3.775 1.012 1.00 0.00 N ATOM 183 CA PRO A 14 11.203 5.114 0.856 1.00 0.00 C ATOM 184 C PRO A 14 10.500 5.862 -0.279 1.00 0.00 C ATOM 185 O PRO A 14 10.824 7.014 -0.562 1.00 0.00 O ATOM 186 CB PRO A 14 12.688 4.910 0.603 1.00 0.00 C ATOM 187 CG PRO A 14 12.841 3.463 0.165 1.00 0.00 C ATOM 188 CD PRO A 14 11.546 2.737 0.493 1.00 0.00 C ATOM 0 HA PRO A 14 11.044 5.737 1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.050 5.591 -0.167 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.269 5.109 1.504 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.050 3.408 -0.903 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.681 2.996 0.678 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.123 2.262 -0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.709 1.950 1.230 1.00 0.00 H new ATOM 196 N ALA A 15 9.551 5.175 -0.898 1.00 0.00 N ATOM 197 CA ALA A 15 8.800 5.760 -1.996 1.00 0.00 C ATOM 198 C ALA A 15 9.539 5.499 -3.310 1.00 0.00 C ATOM 199 O ALA A 15 8.926 5.470 -4.376 1.00 0.00 O ATOM 200 CB ALA A 15 8.587 7.252 -1.732 1.00 0.00 C ATOM 0 H ALA A 15 9.285 4.219 -0.660 1.00 0.00 H new ATOM 0 HA ALA A 15 7.815 5.300 -2.075 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.024 7.690 -2.556 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.032 7.381 -0.803 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.554 7.748 -1.649 1.00 0.00 H new ATOM 206 N LYS A 16 10.846 5.316 -3.190 1.00 0.00 N ATOM 207 CA LYS A 16 11.675 5.059 -4.356 1.00 0.00 C ATOM 208 C LYS A 16 11.727 3.552 -4.617 1.00 0.00 C ATOM 209 O LYS A 16 12.465 3.095 -5.488 1.00 0.00 O ATOM 210 CB LYS A 16 13.053 5.702 -4.185 1.00 0.00 C ATOM 211 CG LYS A 16 13.812 5.068 -3.017 1.00 0.00 C ATOM 212 CD LYS A 16 14.707 3.926 -3.501 1.00 0.00 C ATOM 213 CE LYS A 16 16.145 4.406 -3.709 1.00 0.00 C ATOM 214 NZ LYS A 16 17.093 3.278 -3.571 1.00 0.00 N ATOM 0 H LYS A 16 11.351 5.341 -2.304 1.00 0.00 H new ATOM 0 HA LYS A 16 11.241 5.521 -5.242 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.629 5.586 -5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.940 6.772 -4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.419 5.825 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.103 4.692 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.692 3.115 -2.773 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.316 3.523 -4.435 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.246 4.854 -4.697 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.385 5.181 -2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.064 3.621 -3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.008 2.868 -2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.874 2.551 -4.282 1.00 0.00 H new ATOM 228 N ASP A 17 10.934 2.823 -3.845 1.00 0.00 N ATOM 229 CA ASP A 17 10.881 1.377 -3.982 1.00 0.00 C ATOM 230 C ASP A 17 9.420 0.930 -4.056 1.00 0.00 C ATOM 231 O ASP A 17 9.106 -0.226 -3.775 1.00 0.00 O ATOM 232 CB ASP A 17 11.527 0.686 -2.780 1.00 0.00 C ATOM 233 CG ASP A 17 11.276 -0.821 -2.688 1.00 0.00 C ATOM 234 OD1 ASP A 17 11.302 -1.467 -3.758 1.00 0.00 O ATOM 235 OD2 ASP A 17 11.063 -1.292 -1.551 1.00 0.00 O ATOM 0 H ASP A 17 10.324 3.206 -3.123 1.00 0.00 H new ATOM 0 HA ASP A 17 11.422 1.104 -4.888 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.603 0.858 -2.816 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.159 1.157 -1.868 1.00 0.00 H new ATOM 240 N ARG A 18 8.565 1.868 -4.435 1.00 0.00 N ATOM 241 CA ARG A 18 7.144 1.585 -4.549 1.00 0.00 C ATOM 242 C ARG A 18 6.862 0.791 -5.826 1.00 0.00 C ATOM 243 O ARG A 18 7.343 1.145 -6.901 1.00 0.00 O ATOM 244 CB ARG A 18 6.325 2.877 -4.569 1.00 0.00 C ATOM 245 CG ARG A 18 6.832 3.864 -3.515 1.00 0.00 C ATOM 246 CD ARG A 18 6.197 3.584 -2.152 1.00 0.00 C ATOM 247 NE ARG A 18 5.790 4.856 -1.512 1.00 0.00 N ATOM 248 CZ ARG A 18 5.682 5.029 -0.188 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.949 4.014 0.645 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.306 6.218 0.303 1.00 0.00 N ATOM 0 H ARG A 18 8.829 2.826 -4.667 1.00 0.00 H new ATOM 0 HA ARG A 18 6.852 0.997 -3.679 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.383 3.333 -5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.275 2.649 -4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.917 3.792 -3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.601 4.883 -3.825 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.330 2.934 -2.272 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.905 3.056 -1.513 1.00 0.00 H new ATOM 0 HE ARG A 18 5.579 5.650 -2.117 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.235 3.109 0.271 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.867 4.146 1.653 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.102 6.990 -0.331 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.224 6.351 1.311 1.00 0.00 H new ATOM 264 N VAL A 19 6.083 -0.269 -5.665 1.00 0.00 N ATOM 265 CA VAL A 19 5.731 -1.117 -6.792 1.00 0.00 C ATOM 266 C VAL A 19 4.408 -0.637 -7.391 1.00 0.00 C ATOM 267 O VAL A 19 3.999 -1.102 -8.454 1.00 0.00 O ATOM 268 CB VAL A 19 5.693 -2.582 -6.352 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.880 -3.518 -7.548 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.739 -2.857 -5.271 1.00 0.00 C ATOM 0 H VAL A 19 5.686 -0.560 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 19 6.486 -1.047 -7.575 1.00 0.00 H new ATOM 0 HB VAL A 19 4.710 -2.778 -5.924 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.849 -4.553 -7.208 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.081 -3.349 -8.270 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.843 -3.319 -8.018 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.691 -3.905 -4.976 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.732 -2.635 -5.661 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.541 -2.227 -4.404 1.00 0.00 H new ATOM 280 N ASP A 20 3.774 0.286 -6.683 1.00 0.00 N ATOM 281 CA ASP A 20 2.506 0.834 -7.132 1.00 0.00 C ATOM 282 C ASP A 20 1.514 -0.309 -7.359 1.00 0.00 C ATOM 283 O ASP A 20 1.639 -1.063 -8.322 1.00 0.00 O ATOM 284 CB ASP A 20 2.668 1.588 -8.454 1.00 0.00 C ATOM 285 CG ASP A 20 1.364 1.860 -9.207 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.325 1.975 -8.520 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.435 1.948 -10.452 1.00 0.00 O ATOM 0 H ASP A 20 4.115 0.668 -5.801 1.00 0.00 H new ATOM 0 HA ASP A 20 2.146 1.522 -6.367 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.160 2.540 -8.254 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.332 1.016 -9.102 1.00 0.00 H new ATOM 292 N CYS A 21 0.549 -0.401 -6.454 1.00 0.00 N ATOM 293 CA CYS A 21 -0.463 -1.439 -6.543 1.00 0.00 C ATOM 294 C CYS A 21 -1.444 -1.059 -7.655 1.00 0.00 C ATOM 295 O CYS A 21 -2.144 -1.917 -8.190 1.00 0.00 O ATOM 296 CB CYS A 21 -1.173 -1.653 -5.205 1.00 0.00 C ATOM 297 SG CYS A 21 -1.652 -3.385 -4.859 1.00 0.00 S ATOM 0 H CYS A 21 0.448 0.227 -5.656 1.00 0.00 H new ATOM 0 HA CYS A 21 0.009 -2.391 -6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.521 -1.304 -4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.068 -1.032 -5.181 1.00 0.00 H new ATOM 302 N GLY A 22 -1.463 0.228 -7.969 1.00 0.00 N ATOM 303 CA GLY A 22 -2.346 0.732 -9.007 1.00 0.00 C ATOM 304 C GLY A 22 -3.813 0.600 -8.590 1.00 0.00 C ATOM 305 O GLY A 22 -4.445 -0.423 -8.847 1.00 0.00 O ATOM 0 H GLY A 22 -0.881 0.937 -7.523 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.115 1.778 -9.210 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.176 0.182 -9.933 1.00 0.00 H new ATOM 309 N TYR A 23 -4.311 1.651 -7.954 1.00 0.00 N ATOM 310 CA TYR A 23 -5.691 1.665 -7.500 1.00 0.00 C ATOM 311 C TYR A 23 -6.331 3.035 -7.735 1.00 0.00 C ATOM 312 O TYR A 23 -5.653 4.060 -7.670 1.00 0.00 O ATOM 313 CB TYR A 23 -5.642 1.390 -5.996 1.00 0.00 C ATOM 314 CG TYR A 23 -5.767 -0.091 -5.630 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.919 -0.784 -5.943 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.728 -0.733 -4.987 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.036 -2.177 -5.599 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.846 -2.126 -4.643 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.994 -2.780 -4.966 1.00 0.00 C ATOM 320 OH TYR A 23 -6.105 -4.096 -4.641 1.00 0.00 O ATOM 0 H TYR A 23 -3.784 2.498 -7.743 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.281 0.926 -8.042 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.703 1.774 -5.597 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.445 1.943 -5.509 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.732 -0.281 -6.446 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.827 -0.191 -4.742 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.932 -2.731 -5.838 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.041 -2.640 -4.140 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.285 -4.393 -4.194 1.00 0.00 H new ATOM 330 N PRO A 24 -7.662 3.008 -8.010 1.00 0.00 N ATOM 331 CA PRO A 24 -8.401 4.235 -8.255 1.00 0.00 C ATOM 332 C PRO A 24 -8.651 4.994 -6.950 1.00 0.00 C ATOM 333 O PRO A 24 -8.060 6.048 -6.718 1.00 0.00 O ATOM 334 CB PRO A 24 -9.684 3.791 -8.939 1.00 0.00 C ATOM 335 CG PRO A 24 -9.828 2.309 -8.634 1.00 0.00 C ATOM 336 CD PRO A 24 -8.497 1.813 -8.094 1.00 0.00 C ATOM 0 HA PRO A 24 -7.853 4.938 -8.882 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.540 4.352 -8.564 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.634 3.965 -10.014 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.621 2.145 -7.904 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.104 1.759 -9.534 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.616 1.344 -7.117 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.055 1.067 -8.754 1.00 0.00 H new ATOM 344 N HIS A 25 -9.527 4.430 -6.132 1.00 0.00 N ATOM 345 CA HIS A 25 -9.862 5.040 -4.857 1.00 0.00 C ATOM 346 C HIS A 25 -8.940 4.491 -3.767 1.00 0.00 C ATOM 347 O HIS A 25 -9.294 3.540 -3.071 1.00 0.00 O ATOM 348 CB HIS A 25 -11.345 4.845 -4.534 1.00 0.00 C ATOM 349 CG HIS A 25 -11.716 3.422 -4.189 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.912 3.086 -3.580 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.037 2.254 -4.375 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.941 1.772 -3.410 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.778 1.258 -3.904 1.00 0.00 N ATOM 0 H HIS A 25 -10.015 3.556 -6.328 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.701 6.117 -4.912 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.613 5.492 -3.699 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.938 5.167 -5.390 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.062 2.156 -4.829 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.744 1.207 -2.960 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.520 0.271 -3.910 1.00 0.00 H new ATOM 362 N VAL A 26 -7.776 5.113 -3.652 1.00 0.00 N ATOM 363 CA VAL A 26 -6.801 4.698 -2.659 1.00 0.00 C ATOM 364 C VAL A 26 -6.919 5.598 -1.427 1.00 0.00 C ATOM 365 O VAL A 26 -6.964 6.821 -1.550 1.00 0.00 O ATOM 366 CB VAL A 26 -5.398 4.701 -3.269 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.270 3.631 -4.355 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.042 6.085 -3.818 1.00 0.00 C ATOM 0 H VAL A 26 -7.486 5.902 -4.231 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.998 3.676 -2.335 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.688 4.461 -2.478 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.263 3.655 -4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.461 2.649 -3.922 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.995 3.826 -5.145 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.040 6.060 -4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.759 6.366 -4.589 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.073 6.816 -3.010 1.00 0.00 H new ATOM 378 N THR A 27 -6.966 4.958 -0.268 1.00 0.00 N ATOM 379 CA THR A 27 -7.078 5.686 0.984 1.00 0.00 C ATOM 380 C THR A 27 -6.329 4.951 2.097 1.00 0.00 C ATOM 381 O THR A 27 -5.876 3.823 1.906 1.00 0.00 O ATOM 382 CB THR A 27 -8.566 5.886 1.283 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.955 4.678 1.931 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.419 5.920 0.014 1.00 0.00 C ATOM 0 H THR A 27 -6.929 3.943 -0.170 1.00 0.00 H new ATOM 0 HA THR A 27 -6.610 6.668 0.914 1.00 0.00 H new ATOM 0 HB THR A 27 -8.703 6.815 1.837 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.273 4.880 2.836 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.465 6.064 0.283 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.092 6.742 -0.623 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.309 4.978 -0.524 1.00 0.00 H new ATOM 392 N PRO A 28 -6.217 5.638 3.266 1.00 0.00 N ATOM 393 CA PRO A 28 -5.529 5.063 4.409 1.00 0.00 C ATOM 394 C PRO A 28 -6.388 3.990 5.082 1.00 0.00 C ATOM 395 O PRO A 28 -6.409 3.886 6.308 1.00 0.00 O ATOM 396 CB PRO A 28 -5.228 6.241 5.321 1.00 0.00 C ATOM 397 CG PRO A 28 -6.161 7.358 4.881 1.00 0.00 C ATOM 398 CD PRO A 28 -6.739 6.976 3.528 1.00 0.00 C ATOM 0 HA PRO A 28 -4.610 4.547 4.131 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.397 5.979 6.366 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.185 6.546 5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.958 7.499 5.611 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.621 8.302 4.813 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.829 6.979 3.548 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.432 7.679 2.754 1.00 0.00 H new ATOM 406 N LYS A 29 -7.074 3.220 4.251 1.00 0.00 N ATOM 407 CA LYS A 29 -7.932 2.159 4.750 1.00 0.00 C ATOM 408 C LYS A 29 -8.532 1.395 3.568 1.00 0.00 C ATOM 409 O LYS A 29 -8.601 0.167 3.589 1.00 0.00 O ATOM 410 CB LYS A 29 -8.979 2.724 5.712 1.00 0.00 C ATOM 411 CG LYS A 29 -9.445 1.657 6.704 1.00 0.00 C ATOM 412 CD LYS A 29 -10.827 1.121 6.325 1.00 0.00 C ATOM 413 CE LYS A 29 -11.180 -0.119 7.148 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.644 -0.209 7.348 1.00 0.00 N ATOM 0 H LYS A 29 -7.053 3.310 3.235 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.352 1.443 5.332 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.560 3.571 6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.833 3.098 5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.727 0.837 6.726 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.478 2.079 7.708 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.578 1.895 6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.847 0.875 5.263 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.821 -1.014 6.640 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.677 -0.077 8.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.866 -1.056 7.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.978 0.637 7.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.117 -0.271 6.424 1.00 0.00 H new ATOM 428 N GLU A 30 -8.950 2.153 2.566 1.00 0.00 N ATOM 429 CA GLU A 30 -9.542 1.563 1.377 1.00 0.00 C ATOM 430 C GLU A 30 -8.456 0.940 0.497 1.00 0.00 C ATOM 431 O GLU A 30 -8.670 -0.108 -0.110 1.00 0.00 O ATOM 432 CB GLU A 30 -10.353 2.599 0.596 1.00 0.00 C ATOM 433 CG GLU A 30 -10.940 1.988 -0.678 1.00 0.00 C ATOM 434 CD GLU A 30 -12.449 2.226 -0.755 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.828 3.367 -1.095 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.191 1.260 -0.472 1.00 0.00 O ATOM 0 H GLU A 30 -8.891 3.171 2.552 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.227 0.774 1.689 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.157 2.984 1.223 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.716 3.445 0.338 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.455 2.423 -1.551 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.735 0.918 -0.700 1.00 0.00 H new ATOM 443 N CYS A 31 -7.315 1.612 0.456 1.00 0.00 N ATOM 444 CA CYS A 31 -6.195 1.138 -0.340 1.00 0.00 C ATOM 445 C CYS A 31 -5.564 -0.055 0.382 1.00 0.00 C ATOM 446 O CYS A 31 -5.013 -0.950 -0.256 1.00 0.00 O ATOM 447 CB CYS A 31 -5.177 2.249 -0.603 1.00 0.00 C ATOM 448 SG CYS A 31 -3.470 1.668 -0.915 1.00 0.00 S ATOM 0 H CYS A 31 -7.142 2.481 0.961 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.551 0.822 -1.321 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.510 2.832 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.166 2.922 0.254 1.00 0.00 H new ATOM 453 N ASN A 32 -5.666 -0.028 1.703 1.00 0.00 N ATOM 454 CA ASN A 32 -5.112 -1.095 2.518 1.00 0.00 C ATOM 455 C ASN A 32 -6.166 -2.188 2.704 1.00 0.00 C ATOM 456 O ASN A 32 -5.891 -3.225 3.307 1.00 0.00 O ATOM 457 CB ASN A 32 -4.714 -0.581 3.903 1.00 0.00 C ATOM 458 CG ASN A 32 -4.072 0.804 3.810 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.634 1.743 3.269 1.00 0.00 O ATOM 460 ND2 ASN A 32 -2.866 0.880 4.365 1.00 0.00 N ATOM 0 H ASN A 32 -6.124 0.716 2.229 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.229 -1.483 2.010 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.594 -0.535 4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.017 -1.279 4.367 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.354 1.762 4.354 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.453 0.056 4.802 1.00 0.00 H new ATOM 467 N ASN A 33 -7.352 -1.919 2.177 1.00 0.00 N ATOM 468 CA ASN A 33 -8.448 -2.867 2.277 1.00 0.00 C ATOM 469 C ASN A 33 -8.580 -3.630 0.958 1.00 0.00 C ATOM 470 O ASN A 33 -8.809 -4.839 0.956 1.00 0.00 O ATOM 471 CB ASN A 33 -9.773 -2.149 2.542 1.00 0.00 C ATOM 472 CG ASN A 33 -10.943 -3.136 2.534 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.806 -4.303 2.861 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.097 -2.604 2.142 1.00 0.00 N ATOM 0 H ASN A 33 -7.577 -1.058 1.679 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.233 -3.545 3.102 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.729 -1.640 3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.934 -1.383 1.783 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.937 -3.181 2.102 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.142 -1.619 1.882 1.00 0.00 H new ATOM 481 N ARG A 34 -8.429 -2.893 -0.133 1.00 0.00 N ATOM 482 CA ARG A 34 -8.529 -3.486 -1.456 1.00 0.00 C ATOM 483 C ARG A 34 -7.549 -4.654 -1.589 1.00 0.00 C ATOM 484 O ARG A 34 -7.800 -5.596 -2.339 1.00 0.00 O ATOM 485 CB ARG A 34 -8.231 -2.453 -2.545 1.00 0.00 C ATOM 486 CG ARG A 34 -9.142 -2.658 -3.758 1.00 0.00 C ATOM 487 CD ARG A 34 -10.607 -2.775 -3.330 1.00 0.00 C ATOM 488 NE ARG A 34 -11.046 -4.186 -3.409 1.00 0.00 N ATOM 489 CZ ARG A 34 -11.157 -4.875 -4.552 1.00 0.00 C ATOM 490 NH1 ARG A 34 -10.861 -4.289 -5.720 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.564 -6.152 -4.528 1.00 0.00 N ATOM 0 H ARG A 34 -8.238 -1.891 -0.128 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.550 -3.847 -1.582 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.371 -1.448 -2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.188 -2.532 -2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.027 -1.823 -4.449 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.843 -3.559 -4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.728 -2.404 -2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.233 -2.154 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.279 -4.664 -2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.551 -3.317 -5.739 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -10.946 -4.814 -6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.789 -6.599 -3.639 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.649 -6.677 -5.399 1.00 0.00 H new ATOM 505 N GLY A 35 -6.454 -4.554 -0.850 1.00 0.00 N ATOM 506 CA GLY A 35 -5.436 -5.590 -0.875 1.00 0.00 C ATOM 507 C GLY A 35 -4.075 -5.012 -1.269 1.00 0.00 C ATOM 508 O GLY A 35 -3.605 -5.225 -2.385 1.00 0.00 O ATOM 0 H GLY A 35 -6.250 -3.771 -0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.365 -6.059 0.106 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.722 -6.369 -1.581 1.00 0.00 H new ATOM 512 N CYS A 36 -3.481 -4.291 -0.329 1.00 0.00 N ATOM 513 CA CYS A 36 -2.183 -3.681 -0.564 1.00 0.00 C ATOM 514 C CYS A 36 -1.899 -2.703 0.578 1.00 0.00 C ATOM 515 O CYS A 36 -2.500 -2.799 1.647 1.00 0.00 O ATOM 516 CB CYS A 36 -2.118 -2.998 -1.931 1.00 0.00 C ATOM 517 SG CYS A 36 -0.805 -3.624 -3.041 1.00 0.00 S ATOM 0 H CYS A 36 -3.874 -4.116 0.596 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.413 -4.452 -0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.081 -3.118 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.968 -1.929 -1.780 1.00 0.00 H new ATOM 522 N CYS A 37 -0.983 -1.783 0.312 1.00 0.00 N ATOM 523 CA CYS A 37 -0.613 -0.787 1.304 1.00 0.00 C ATOM 524 C CYS A 37 -0.936 0.597 0.739 1.00 0.00 C ATOM 525 O CYS A 37 -0.932 0.793 -0.475 1.00 0.00 O ATOM 526 CB CYS A 37 0.859 -0.910 1.706 1.00 0.00 C ATOM 527 SG CYS A 37 1.168 -1.952 3.178 1.00 0.00 S ATOM 0 H CYS A 37 -0.486 -1.706 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.186 -0.948 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.418 -1.320 0.865 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.254 0.088 1.895 1.00 0.00 H new ATOM 532 N PHE A 38 -1.210 1.522 1.647 1.00 0.00 N ATOM 533 CA PHE A 38 -1.536 2.883 1.255 1.00 0.00 C ATOM 534 C PHE A 38 -0.486 3.869 1.772 1.00 0.00 C ATOM 535 O PHE A 38 0.405 3.491 2.531 1.00 0.00 O ATOM 536 CB PHE A 38 -2.888 3.219 1.886 1.00 0.00 C ATOM 537 CG PHE A 38 -3.305 4.682 1.722 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.892 5.097 0.568 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.088 5.568 2.732 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.279 6.455 0.416 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.474 6.926 2.580 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.062 7.341 1.426 1.00 0.00 C ATOM 0 H PHE A 38 -1.213 1.356 2.653 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.564 2.960 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.653 2.582 1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.851 2.979 2.949 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.064 4.394 -0.233 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.622 5.238 3.649 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.745 6.784 -0.501 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.301 7.629 3.381 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.357 8.374 1.311 1.00 0.00 H new ATOM 552 N ASP A 39 -0.626 5.113 1.340 1.00 0.00 N ATOM 553 CA ASP A 39 0.299 6.156 1.750 1.00 0.00 C ATOM 554 C ASP A 39 -0.117 7.482 1.109 1.00 0.00 C ATOM 555 O ASP A 39 -0.553 7.509 -0.041 1.00 0.00 O ATOM 556 CB ASP A 39 1.725 5.838 1.296 1.00 0.00 C ATOM 557 CG ASP A 39 2.735 6.969 1.495 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.170 7.144 2.654 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.049 7.634 0.484 1.00 0.00 O ATOM 0 H ASP A 39 -1.366 5.423 0.710 1.00 0.00 H new ATOM 0 HA ASP A 39 0.273 6.221 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.075 4.959 1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.703 5.573 0.239 1.00 0.00 H new ATOM 564 N SER A 40 0.033 8.548 1.880 1.00 0.00 N ATOM 565 CA SER A 40 -0.321 9.874 1.401 1.00 0.00 C ATOM 566 C SER A 40 0.810 10.859 1.703 1.00 0.00 C ATOM 567 O SER A 40 0.616 12.072 1.635 1.00 0.00 O ATOM 568 CB SER A 40 -1.628 10.356 2.033 1.00 0.00 C ATOM 569 OG SER A 40 -1.512 10.517 3.444 1.00 0.00 O ATOM 0 H SER A 40 0.395 8.521 2.833 1.00 0.00 H new ATOM 0 HA SER A 40 -0.468 9.820 0.322 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.920 11.305 1.583 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.422 9.642 1.814 1.00 0.00 H new ATOM 0 HG SER A 40 -2.367 10.827 3.809 1.00 0.00 H new ATOM 575 N ARG A 41 1.966 10.301 2.030 1.00 0.00 N ATOM 576 CA ARG A 41 3.128 11.115 2.343 1.00 0.00 C ATOM 577 C ARG A 41 3.462 12.037 1.168 1.00 0.00 C ATOM 578 O ARG A 41 3.616 13.244 1.346 1.00 0.00 O ATOM 579 CB ARG A 41 4.344 10.242 2.658 1.00 0.00 C ATOM 580 CG ARG A 41 5.197 10.868 3.763 1.00 0.00 C ATOM 581 CD ARG A 41 5.688 9.803 4.747 1.00 0.00 C ATOM 582 NE ARG A 41 4.991 9.953 6.044 1.00 0.00 N ATOM 583 CZ ARG A 41 5.397 9.381 7.185 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.498 8.617 7.197 1.00 0.00 N ATOM 585 NH2 ARG A 41 4.702 9.573 8.315 1.00 0.00 N ATOM 0 H ARG A 41 2.123 9.295 2.085 1.00 0.00 H new ATOM 0 HA ARG A 41 2.887 11.713 3.222 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.014 9.250 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.946 10.112 1.759 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.051 11.381 3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.614 11.619 4.296 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.506 8.808 4.340 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.764 9.897 4.890 1.00 0.00 H new ATOM 0 HE ARG A 41 4.149 10.528 6.071 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.027 8.471 6.337 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.807 8.181 8.066 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.864 10.155 8.306 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.011 9.137 9.184 1.00 0.00 H new ATOM 599 N ILE A 42 3.564 11.433 -0.007 1.00 0.00 N ATOM 600 CA ILE A 42 3.876 12.184 -1.210 1.00 0.00 C ATOM 601 C ILE A 42 3.088 11.605 -2.387 1.00 0.00 C ATOM 602 O ILE A 42 2.994 10.388 -2.537 1.00 0.00 O ATOM 603 CB ILE A 42 5.388 12.221 -1.441 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.080 11.054 -0.734 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.974 13.572 -1.025 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.577 9.712 -1.271 1.00 0.00 C ATOM 0 H ILE A 42 3.436 10.431 -0.151 1.00 0.00 H new ATOM 0 HA ILE A 42 3.568 13.224 -1.101 1.00 0.00 H new ATOM 0 HB ILE A 42 5.573 12.105 -2.509 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.158 11.126 -0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.895 11.113 0.339 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.050 13.571 -1.200 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.512 14.365 -1.612 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.778 13.743 0.034 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.085 8.899 -0.752 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.503 9.633 -1.105 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.785 9.646 -2.339 1.00 0.00 H new ATOM 618 N PRO A 43 2.528 12.528 -3.214 1.00 0.00 N ATOM 619 CA PRO A 43 1.751 12.122 -4.372 1.00 0.00 C ATOM 620 C PRO A 43 2.662 11.620 -5.494 1.00 0.00 C ATOM 621 O PRO A 43 2.326 10.662 -6.189 1.00 0.00 O ATOM 622 CB PRO A 43 0.952 13.355 -4.762 1.00 0.00 C ATOM 623 CG PRO A 43 1.652 14.531 -4.103 1.00 0.00 C ATOM 624 CD PRO A 43 2.618 13.978 -3.067 1.00 0.00 C ATOM 0 HA PRO A 43 1.087 11.284 -4.160 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.923 13.475 -5.845 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.081 13.275 -4.422 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.187 15.122 -4.846 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.925 15.193 -3.632 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.634 14.332 -3.244 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.342 14.292 -2.060 1.00 0.00 H new ATOM 632 N GLY A 44 3.796 12.289 -5.636 1.00 0.00 N ATOM 633 CA GLY A 44 4.758 11.923 -6.662 1.00 0.00 C ATOM 634 C GLY A 44 4.841 10.404 -6.819 1.00 0.00 C ATOM 635 O GLY A 44 4.880 9.892 -7.937 1.00 0.00 O ATOM 0 H GLY A 44 4.071 13.083 -5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.472 12.375 -7.612 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.740 12.320 -6.403 1.00 0.00 H new ATOM 639 N VAL A 45 4.865 9.724 -5.682 1.00 0.00 N ATOM 640 CA VAL A 45 4.942 8.273 -5.679 1.00 0.00 C ATOM 641 C VAL A 45 3.528 7.691 -5.655 1.00 0.00 C ATOM 642 O VAL A 45 2.557 8.418 -5.448 1.00 0.00 O ATOM 643 CB VAL A 45 5.804 7.798 -4.507 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.915 8.804 -4.199 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.946 7.532 -3.268 1.00 0.00 C ATOM 0 H VAL A 45 4.832 10.151 -4.756 1.00 0.00 H new ATOM 0 HA VAL A 45 5.425 7.914 -6.588 1.00 0.00 H new ATOM 0 HB VAL A 45 6.275 6.859 -4.797 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.512 8.442 -3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.552 8.922 -5.075 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.473 9.766 -3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.583 7.196 -2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.434 8.449 -2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.209 6.762 -3.494 1.00 0.00 H new ATOM 655 N PRO A 46 3.453 6.351 -5.876 1.00 0.00 N ATOM 656 CA PRO A 46 2.174 5.664 -5.883 1.00 0.00 C ATOM 657 C PRO A 46 1.635 5.494 -4.461 1.00 0.00 C ATOM 658 O PRO A 46 1.945 4.510 -3.789 1.00 0.00 O ATOM 659 CB PRO A 46 2.442 4.339 -6.579 1.00 0.00 C ATOM 660 CG PRO A 46 3.947 4.135 -6.521 1.00 0.00 C ATOM 661 CD PRO A 46 4.582 5.459 -6.125 1.00 0.00 C ATOM 0 HA PRO A 46 1.399 6.224 -6.407 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.918 3.523 -6.081 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.090 4.361 -7.610 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.200 3.359 -5.798 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.325 3.805 -7.488 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.204 5.350 -5.237 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.223 5.844 -6.918 1.00 0.00 H new ATOM 669 N TRP A 47 0.839 6.467 -4.043 1.00 0.00 N ATOM 670 CA TRP A 47 0.255 6.437 -2.713 1.00 0.00 C ATOM 671 C TRP A 47 0.047 4.973 -2.320 1.00 0.00 C ATOM 672 O TRP A 47 0.511 4.537 -1.268 1.00 0.00 O ATOM 673 CB TRP A 47 -1.035 7.258 -2.662 1.00 0.00 C ATOM 674 CG TRP A 47 -0.820 8.736 -2.327 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.270 9.482 -2.552 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.768 9.621 -1.694 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.095 10.778 -2.111 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.184 10.865 -1.573 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.075 9.378 -1.238 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.833 11.964 -0.999 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.711 10.486 -0.666 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.137 11.746 -0.537 1.00 0.00 C ATOM 0 H TRP A 47 0.585 7.281 -4.602 1.00 0.00 H new ATOM 0 HA TRP A 47 0.924 6.900 -1.988 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.539 7.184 -3.626 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.702 6.821 -1.919 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.172 9.115 -3.020 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.778 11.533 -2.169 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.551 8.412 -1.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.354 12.928 -0.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.718 10.353 -0.299 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.694 12.552 -0.083 1.00 0.00 H new ATOM 693 N CYS A 48 -0.650 4.254 -3.188 1.00 0.00 N ATOM 694 CA CYS A 48 -0.924 2.848 -2.944 1.00 0.00 C ATOM 695 C CYS A 48 0.162 2.020 -3.633 1.00 0.00 C ATOM 696 O CYS A 48 0.242 1.992 -4.861 1.00 0.00 O ATOM 697 CB CYS A 48 -2.326 2.456 -3.416 1.00 0.00 C ATOM 698 SG CYS A 48 -3.031 0.984 -2.587 1.00 0.00 S ATOM 0 H CYS A 48 -1.033 4.618 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.904 2.651 -1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.997 3.301 -3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.294 2.271 -4.490 1.00 0.00 H new ATOM 703 N PHE A 49 0.972 1.366 -2.814 1.00 0.00 N ATOM 704 CA PHE A 49 2.050 0.540 -3.329 1.00 0.00 C ATOM 705 C PHE A 49 2.074 -0.825 -2.638 1.00 0.00 C ATOM 706 O PHE A 49 1.440 -1.010 -1.600 1.00 0.00 O ATOM 707 CB PHE A 49 3.359 1.273 -3.028 1.00 0.00 C ATOM 708 CG PHE A 49 3.453 1.817 -1.601 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.646 0.964 -0.559 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.344 3.154 -1.374 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.734 1.469 0.765 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.431 3.658 -0.049 1.00 0.00 C ATOM 713 CZ PHE A 49 3.625 2.805 0.992 1.00 0.00 C ATOM 0 H PHE A 49 0.903 1.392 -1.797 1.00 0.00 H new ATOM 0 HA PHE A 49 1.913 0.374 -4.398 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.193 0.593 -3.202 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.470 2.100 -3.729 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.732 -0.097 -0.739 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.191 3.832 -2.201 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.888 0.792 1.592 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.343 4.719 0.132 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.693 3.189 1.999 1.00 0.00 H new ATOM 723 N LYS A 50 2.811 -1.746 -3.241 1.00 0.00 N ATOM 724 CA LYS A 50 2.925 -3.088 -2.697 1.00 0.00 C ATOM 725 C LYS A 50 3.668 -3.030 -1.360 1.00 0.00 C ATOM 726 O LYS A 50 4.301 -2.025 -1.040 1.00 0.00 O ATOM 727 CB LYS A 50 3.570 -4.027 -3.718 1.00 0.00 C ATOM 728 CG LYS A 50 2.598 -4.353 -4.854 1.00 0.00 C ATOM 729 CD LYS A 50 2.720 -5.818 -5.278 1.00 0.00 C ATOM 730 CE LYS A 50 2.887 -5.937 -6.794 1.00 0.00 C ATOM 731 NZ LYS A 50 1.955 -6.948 -7.340 1.00 0.00 N ATOM 0 H LYS A 50 3.335 -1.589 -4.102 1.00 0.00 H new ATOM 0 HA LYS A 50 1.937 -3.503 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.469 -3.565 -4.125 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.881 -4.948 -3.225 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.577 -4.148 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.801 -3.706 -5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.573 -6.275 -4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.833 -6.367 -4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.701 -4.971 -7.263 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.914 -6.214 -7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.081 -7.016 -8.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.151 -7.872 -6.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.976 -6.667 -7.129 1.00 0.00 H new ATOM 745 N PRO A 51 3.563 -4.150 -0.595 1.00 0.00 N ATOM 746 CA PRO A 51 4.217 -4.236 0.700 1.00 0.00 C ATOM 747 C PRO A 51 5.724 -4.444 0.540 1.00 0.00 C ATOM 748 O PRO A 51 6.158 -5.413 -0.082 1.00 0.00 O ATOM 749 CB PRO A 51 3.530 -5.390 1.412 1.00 0.00 C ATOM 750 CG PRO A 51 2.843 -6.200 0.325 1.00 0.00 C ATOM 751 CD PRO A 51 2.822 -5.359 -0.941 1.00 0.00 C ATOM 0 HA PRO A 51 4.126 -3.317 1.279 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.252 -5.999 1.956 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.808 -5.024 2.142 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.375 -7.136 0.153 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.829 -6.461 0.627 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.289 -5.885 -1.774 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.801 -5.125 -1.244 1.00 0.00 H new ATOM 759 N LEU A 52 6.481 -3.519 1.112 1.00 0.00 N ATOM 760 CA LEU A 52 7.931 -3.590 1.041 1.00 0.00 C ATOM 761 C LEU A 52 8.364 -5.056 0.991 1.00 0.00 C ATOM 762 O LEU A 52 7.803 -5.897 1.692 1.00 0.00 O ATOM 763 CB LEU A 52 8.562 -2.801 2.189 1.00 0.00 C ATOM 764 CG LEU A 52 10.002 -3.175 2.549 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.663 -2.075 3.381 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.056 -4.535 3.249 1.00 0.00 C ATOM 0 H LEU A 52 6.118 -2.717 1.626 1.00 0.00 H new ATOM 0 HA LEU A 52 8.291 -3.120 0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.536 -1.742 1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.942 -2.930 3.076 1.00 0.00 H new ATOM 0 HG LEU A 52 10.573 -3.265 1.625 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.685 -2.366 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.676 -1.146 2.811 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.100 -1.928 4.303 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.090 -4.777 3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.466 -4.497 4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.651 -5.301 2.588 1.00 0.00 H new ATOM 778 N GLN A 53 9.358 -5.318 0.155 1.00 0.00 N ATOM 779 CA GLN A 53 9.873 -6.669 0.005 1.00 0.00 C ATOM 780 C GLN A 53 10.487 -7.152 1.320 1.00 0.00 C ATOM 781 O GLN A 53 11.708 -7.194 1.461 1.00 0.00 O ATOM 782 CB GLN A 53 10.890 -6.744 -1.135 1.00 0.00 C ATOM 783 CG GLN A 53 10.271 -7.377 -2.383 1.00 0.00 C ATOM 784 CD GLN A 53 8.947 -6.699 -2.742 1.00 0.00 C ATOM 785 OE1 GLN A 53 7.964 -7.338 -3.080 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.976 -5.373 -2.649 1.00 0.00 N ATOM 0 H GLN A 53 9.820 -4.618 -0.425 1.00 0.00 H new ATOM 0 HA GLN A 53 9.042 -7.328 -0.249 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.250 -5.743 -1.372 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.754 -7.327 -0.818 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.965 -7.294 -3.220 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.104 -8.440 -2.211 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.833 -4.901 -2.360 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.142 -4.828 -2.867 1.00 0.00 H new