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 -159:sc= -1.23 USER MOD Single : A 25 HIS : no HD1:sc= -7.77! C(o=-7.8!,f=-5.4!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.811 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -4.61! C(o=-4.6!,f=-6.6!) USER MOD Single : A 33 ASN : amide:sc= -0.01 X(o=-0.01,f=0) 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= -0.919 K(o=-0.92,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.360 -3.156 6.577 1.00 0.00 N ATOM 130 CA GLN A 10 5.113 -3.632 5.226 1.00 0.00 C ATOM 131 C GLN A 10 4.974 -2.450 4.264 1.00 0.00 C ATOM 132 O GLN A 10 5.278 -2.571 3.078 1.00 0.00 O ATOM 133 CB GLN A 10 3.874 -4.527 5.178 1.00 0.00 C ATOM 134 CG GLN A 10 2.630 -3.767 5.642 1.00 0.00 C ATOM 135 CD GLN A 10 1.999 -4.441 6.863 1.00 0.00 C ATOM 136 OE1 GLN A 10 2.283 -4.110 8.002 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.131 -5.402 6.562 1.00 0.00 N ATOM 0 HA GLN A 10 5.966 -4.233 4.911 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.724 -4.892 4.162 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.028 -5.401 5.811 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.898 -2.739 5.887 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.903 -3.722 4.831 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.939 -5.629 5.586 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.657 -5.913 7.307 1.00 0.00 H new ATOM 146 N CYS A 11 4.513 -1.334 4.811 1.00 0.00 N ATOM 147 CA CYS A 11 4.329 -0.132 4.016 1.00 0.00 C ATOM 148 C CYS A 11 5.318 0.926 4.510 1.00 0.00 C ATOM 149 O CYS A 11 4.948 2.081 4.711 1.00 0.00 O ATOM 150 CB CYS A 11 2.884 0.368 4.072 1.00 0.00 C ATOM 151 SG CYS A 11 1.646 -0.911 4.496 1.00 0.00 S ATOM 0 H CYS A 11 4.262 -1.237 5.795 1.00 0.00 H new ATOM 0 HA CYS A 11 4.527 -0.353 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.821 1.172 4.805 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.625 0.798 3.104 1.00 0.00 H new ATOM 156 N ALA A 12 6.557 0.493 4.691 1.00 0.00 N ATOM 157 CA ALA A 12 7.602 1.388 5.157 1.00 0.00 C ATOM 158 C ALA A 12 8.627 1.594 4.039 1.00 0.00 C ATOM 159 O ALA A 12 9.832 1.513 4.275 1.00 0.00 O ATOM 160 CB ALA A 12 8.233 0.819 6.429 1.00 0.00 C ATOM 0 H ALA A 12 6.861 -0.466 4.523 1.00 0.00 H new ATOM 0 HA ALA A 12 7.187 2.364 5.408 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.017 1.491 6.778 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.470 0.720 7.201 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.663 -0.160 6.216 1.00 0.00 H new ATOM 166 N VAL A 13 8.112 1.857 2.848 1.00 0.00 N ATOM 167 CA VAL A 13 8.967 2.076 1.694 1.00 0.00 C ATOM 168 C VAL A 13 9.390 3.545 1.649 1.00 0.00 C ATOM 169 O VAL A 13 8.647 4.423 2.084 1.00 0.00 O ATOM 170 CB VAL A 13 8.253 1.620 0.420 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.233 0.956 -0.550 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.088 0.684 0.749 1.00 0.00 C ATOM 0 H VAL A 13 7.112 1.924 2.657 1.00 0.00 H new ATOM 0 HA VAL A 13 9.875 1.479 1.773 1.00 0.00 H new ATOM 0 HB VAL A 13 7.844 2.504 -0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.700 0.641 -1.447 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.013 1.667 -0.822 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.685 0.087 -0.072 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.598 0.375 -0.174 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.464 -0.195 1.272 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.371 1.205 1.384 1.00 0.00 H new ATOM 182 N PRO A 14 10.615 3.774 1.104 1.00 0.00 N ATOM 183 CA PRO A 14 11.146 5.122 0.996 1.00 0.00 C ATOM 184 C PRO A 14 10.461 5.893 -0.134 1.00 0.00 C ATOM 185 O PRO A 14 10.796 7.047 -0.395 1.00 0.00 O ATOM 186 CB PRO A 14 12.639 4.940 0.772 1.00 0.00 C ATOM 187 CG PRO A 14 12.817 3.507 0.299 1.00 0.00 C ATOM 188 CD PRO A 14 11.523 2.759 0.578 1.00 0.00 C ATOM 0 HA PRO A 14 10.961 5.720 1.888 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.012 5.646 0.029 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.197 5.120 1.691 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.050 3.483 -0.766 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.651 3.034 0.819 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.125 2.304 -0.329 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.678 1.955 1.297 1.00 0.00 H new ATOM 196 N ALA A 15 9.514 5.223 -0.775 1.00 0.00 N ATOM 197 CA ALA A 15 8.779 5.831 -1.871 1.00 0.00 C ATOM 198 C ALA A 15 9.519 5.566 -3.184 1.00 0.00 C ATOM 199 O ALA A 15 8.911 5.564 -4.253 1.00 0.00 O ATOM 200 CB ALA A 15 8.595 7.325 -1.596 1.00 0.00 C ATOM 0 H ALA A 15 9.239 4.265 -0.556 1.00 0.00 H new ATOM 0 HA ALA A 15 7.785 5.391 -1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.044 7.781 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.039 7.458 -0.668 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.571 7.801 -1.506 1.00 0.00 H new ATOM 206 N LYS A 16 10.820 5.350 -3.060 1.00 0.00 N ATOM 207 CA LYS A 16 11.649 5.085 -4.223 1.00 0.00 C ATOM 208 C LYS A 16 11.709 3.576 -4.469 1.00 0.00 C ATOM 209 O LYS A 16 12.543 3.101 -5.237 1.00 0.00 O ATOM 210 CB LYS A 16 13.024 5.736 -4.061 1.00 0.00 C ATOM 211 CG LYS A 16 13.786 5.122 -2.885 1.00 0.00 C ATOM 212 CD LYS A 16 14.780 4.064 -3.367 1.00 0.00 C ATOM 213 CE LYS A 16 15.845 4.684 -4.274 1.00 0.00 C ATOM 214 NZ LYS A 16 17.200 4.314 -3.809 1.00 0.00 N ATOM 0 H LYS A 16 11.321 5.353 -2.171 1.00 0.00 H new ATOM 0 HA LYS A 16 11.211 5.536 -5.113 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.600 5.610 -4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.906 6.808 -3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.317 5.905 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.081 4.672 -2.186 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.258 3.592 -2.509 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.249 3.280 -3.907 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.701 4.344 -5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.740 5.769 -4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.911 4.743 -4.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.340 4.660 -2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.302 3.279 -3.826 1.00 0.00 H new ATOM 228 N ASP A 17 10.813 2.864 -3.801 1.00 0.00 N ATOM 229 CA ASP A 17 10.753 1.419 -3.937 1.00 0.00 C ATOM 230 C ASP A 17 9.292 0.982 -4.058 1.00 0.00 C ATOM 231 O ASP A 17 8.975 -0.194 -3.885 1.00 0.00 O ATOM 232 CB ASP A 17 11.354 0.725 -2.713 1.00 0.00 C ATOM 233 CG ASP A 17 12.567 -0.161 -3.002 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.583 0.401 -3.466 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.451 -1.381 -2.753 1.00 0.00 O ATOM 0 H ASP A 17 10.123 3.261 -3.164 1.00 0.00 H new ATOM 0 HA ASP A 17 11.321 1.141 -4.825 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.643 1.486 -1.988 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.582 0.116 -2.244 1.00 0.00 H new ATOM 240 N ARG A 18 8.440 1.953 -4.354 1.00 0.00 N ATOM 241 CA ARG A 18 7.019 1.684 -4.500 1.00 0.00 C ATOM 242 C ARG A 18 6.744 1.001 -5.841 1.00 0.00 C ATOM 243 O ARG A 18 7.005 1.573 -6.898 1.00 0.00 O ATOM 244 CB ARG A 18 6.203 2.975 -4.415 1.00 0.00 C ATOM 245 CG ARG A 18 6.679 3.850 -3.254 1.00 0.00 C ATOM 246 CD ARG A 18 6.370 3.191 -1.908 1.00 0.00 C ATOM 247 NE ARG A 18 6.402 4.204 -0.830 1.00 0.00 N ATOM 248 CZ ARG A 18 5.552 5.237 -0.745 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.600 5.400 -1.674 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.655 6.107 0.269 1.00 0.00 N ATOM 0 H ARG A 18 8.706 2.927 -4.497 1.00 0.00 H new ATOM 0 HA ARG A 18 6.720 1.025 -3.685 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.291 3.527 -5.351 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.148 2.734 -4.285 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.752 4.023 -3.340 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.194 4.825 -3.306 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.390 2.716 -1.943 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.098 2.406 -1.702 1.00 0.00 H new ATOM 0 HE ARG A 18 7.115 4.110 -0.107 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.522 4.738 -2.446 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.953 6.186 -1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.380 5.983 0.976 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.008 6.893 0.334 1.00 0.00 H new ATOM 264 N VAL A 19 6.220 -0.213 -5.754 1.00 0.00 N ATOM 265 CA VAL A 19 5.907 -0.980 -6.948 1.00 0.00 C ATOM 266 C VAL A 19 4.554 -0.525 -7.500 1.00 0.00 C ATOM 267 O VAL A 19 4.164 -0.919 -8.598 1.00 0.00 O ATOM 268 CB VAL A 19 5.952 -2.477 -6.635 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.545 -3.305 -7.856 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.335 -2.890 -6.129 1.00 0.00 C ATOM 0 H VAL A 19 6.004 -0.684 -4.875 1.00 0.00 H new ATOM 0 HA VAL A 19 6.652 -0.801 -7.723 1.00 0.00 H new ATOM 0 HB VAL A 19 5.232 -2.675 -5.841 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.586 -4.365 -7.607 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.530 -3.041 -8.153 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.229 -3.100 -8.679 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.340 -3.959 -5.914 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.082 -2.670 -6.892 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.570 -2.336 -5.220 1.00 0.00 H new ATOM 280 N ASP A 20 3.876 0.297 -6.713 1.00 0.00 N ATOM 281 CA ASP A 20 2.575 0.810 -7.110 1.00 0.00 C ATOM 282 C ASP A 20 1.620 -0.362 -7.344 1.00 0.00 C ATOM 283 O ASP A 20 1.838 -1.175 -8.241 1.00 0.00 O ATOM 284 CB ASP A 20 2.672 1.609 -8.411 1.00 0.00 C ATOM 285 CG ASP A 20 1.337 1.860 -9.116 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.361 2.159 -8.394 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.323 1.747 -10.361 1.00 0.00 O ATOM 0 H ASP A 20 4.203 0.621 -5.803 1.00 0.00 H new ATOM 0 HA ASP A 20 2.211 1.460 -6.314 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.139 2.570 -8.196 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.334 1.080 -9.096 1.00 0.00 H new ATOM 292 N CYS A 21 0.582 -0.411 -6.522 1.00 0.00 N ATOM 293 CA CYS A 21 -0.407 -1.470 -6.629 1.00 0.00 C ATOM 294 C CYS A 21 -1.412 -1.082 -7.715 1.00 0.00 C ATOM 295 O CYS A 21 -2.117 -1.937 -8.248 1.00 0.00 O ATOM 296 CB CYS A 21 -1.093 -1.741 -5.288 1.00 0.00 C ATOM 297 SG CYS A 21 -1.381 -3.509 -4.916 1.00 0.00 S ATOM 0 H CYS A 21 0.404 0.265 -5.779 1.00 0.00 H new ATOM 0 HA CYS A 21 0.084 -2.402 -6.907 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.485 -1.311 -4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.051 -1.221 -5.274 1.00 0.00 H new ATOM 302 N GLY A 22 -1.445 0.209 -8.011 1.00 0.00 N ATOM 303 CA GLY A 22 -2.351 0.722 -9.025 1.00 0.00 C ATOM 304 C GLY A 22 -3.808 0.575 -8.582 1.00 0.00 C ATOM 305 O GLY A 22 -4.429 -0.462 -8.812 1.00 0.00 O ATOM 0 H GLY A 22 -0.859 0.915 -7.566 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.130 1.772 -9.218 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.196 0.186 -9.961 1.00 0.00 H new ATOM 309 N TYR A 23 -4.312 1.628 -7.955 1.00 0.00 N ATOM 310 CA TYR A 23 -5.684 1.629 -7.478 1.00 0.00 C ATOM 311 C TYR A 23 -6.350 2.984 -7.725 1.00 0.00 C ATOM 312 O TYR A 23 -5.686 4.019 -7.700 1.00 0.00 O ATOM 313 CB TYR A 23 -5.607 1.380 -5.970 1.00 0.00 C ATOM 314 CG TYR A 23 -5.664 -0.099 -5.580 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.822 -0.822 -5.782 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.557 -0.709 -5.026 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.875 -2.213 -5.414 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.610 -2.100 -4.659 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.766 -2.784 -4.871 1.00 0.00 C ATOM 320 OH TYR A 23 -5.817 -4.098 -4.525 1.00 0.00 O ATOM 0 H TYR A 23 -3.794 2.486 -7.766 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.271 0.872 -7.998 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.682 1.811 -5.588 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.428 1.906 -5.483 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.688 -0.345 -6.216 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.651 -0.143 -4.868 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.775 -2.790 -5.566 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.751 -2.589 -4.225 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.118 -4.290 -3.866 1.00 0.00 H new ATOM 330 N PRO A 24 -7.687 2.932 -7.964 1.00 0.00 N ATOM 331 CA PRO A 24 -8.450 4.143 -8.216 1.00 0.00 C ATOM 332 C PRO A 24 -8.677 4.928 -6.922 1.00 0.00 C ATOM 333 O PRO A 24 -8.021 5.940 -6.683 1.00 0.00 O ATOM 334 CB PRO A 24 -9.744 3.668 -8.856 1.00 0.00 C ATOM 335 CG PRO A 24 -9.858 2.190 -8.517 1.00 0.00 C ATOM 336 CD PRO A 24 -8.507 1.725 -8.001 1.00 0.00 C ATOM 0 HA PRO A 24 -7.928 4.839 -8.873 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.598 4.224 -8.470 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.725 3.821 -9.935 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.630 2.029 -7.764 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.148 1.617 -9.398 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.595 1.276 -7.012 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.071 0.971 -8.656 1.00 0.00 H new ATOM 344 N HIS A 25 -9.608 4.430 -6.121 1.00 0.00 N ATOM 345 CA HIS A 25 -9.929 5.071 -4.858 1.00 0.00 C ATOM 346 C HIS A 25 -9.001 4.541 -3.763 1.00 0.00 C ATOM 347 O HIS A 25 -9.367 3.630 -3.021 1.00 0.00 O ATOM 348 CB HIS A 25 -11.410 4.892 -4.518 1.00 0.00 C ATOM 349 CG HIS A 25 -11.791 3.475 -4.159 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.022 3.143 -3.622 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.090 2.310 -4.267 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.050 1.834 -3.418 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.852 1.320 -3.818 1.00 0.00 N ATOM 0 H HIS A 25 -10.150 3.590 -6.323 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.762 6.145 -4.939 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.663 5.548 -3.685 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.009 5.214 -5.370 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.086 2.210 -4.652 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.876 1.273 -3.007 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.585 0.336 -3.779 1.00 0.00 H new ATOM 362 N VAL A 26 -7.818 5.134 -3.695 1.00 0.00 N ATOM 363 CA VAL A 26 -6.836 4.733 -2.703 1.00 0.00 C ATOM 364 C VAL A 26 -6.964 5.632 -1.472 1.00 0.00 C ATOM 365 O VAL A 26 -7.080 6.850 -1.597 1.00 0.00 O ATOM 366 CB VAL A 26 -5.434 4.755 -3.316 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.292 3.685 -4.400 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.099 6.142 -3.868 1.00 0.00 C ATOM 0 H VAL A 26 -7.518 5.889 -4.311 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.018 3.709 -2.378 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.719 4.527 -2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.286 3.723 -4.819 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.467 2.701 -3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.021 3.868 -5.189 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.097 6.130 -4.298 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.821 6.411 -4.639 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.139 6.874 -3.061 1.00 0.00 H new ATOM 378 N THR A 27 -6.939 4.996 -0.309 1.00 0.00 N ATOM 379 CA THR A 27 -7.051 5.723 0.944 1.00 0.00 C ATOM 380 C THR A 27 -6.306 4.984 2.057 1.00 0.00 C ATOM 381 O THR A 27 -5.867 3.851 1.870 1.00 0.00 O ATOM 382 CB THR A 27 -8.538 5.928 1.240 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.937 4.716 1.873 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.387 5.981 -0.033 1.00 0.00 C ATOM 0 H THR A 27 -6.843 3.986 -0.209 1.00 0.00 H new ATOM 0 HA THR A 27 -6.580 6.704 0.876 1.00 0.00 H new ATOM 0 HB THR A 27 -8.671 6.851 1.804 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.839 4.821 2.242 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.434 6.128 0.234 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.053 6.808 -0.659 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.280 5.045 -0.581 1.00 0.00 H new ATOM 392 N PRO A 28 -6.183 5.675 3.223 1.00 0.00 N ATOM 393 CA PRO A 28 -5.499 5.096 4.367 1.00 0.00 C ATOM 394 C PRO A 28 -6.368 4.036 5.046 1.00 0.00 C ATOM 395 O PRO A 28 -6.392 3.941 6.272 1.00 0.00 O ATOM 396 CB PRO A 28 -5.183 6.275 5.273 1.00 0.00 C ATOM 397 CG PRO A 28 -6.104 7.400 4.831 1.00 0.00 C ATOM 398 CD PRO A 28 -6.690 7.019 3.481 1.00 0.00 C ATOM 0 HA PRO A 28 -4.587 4.568 4.090 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.353 6.020 6.319 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.137 6.568 5.182 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.898 7.553 5.562 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.553 8.338 4.757 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.780 7.034 3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.378 7.716 2.703 1.00 0.00 H new ATOM 406 N LYS A 29 -7.060 3.265 4.220 1.00 0.00 N ATOM 407 CA LYS A 29 -7.927 2.215 4.726 1.00 0.00 C ATOM 408 C LYS A 29 -8.537 1.452 3.549 1.00 0.00 C ATOM 409 O LYS A 29 -8.627 0.225 3.580 1.00 0.00 O ATOM 410 CB LYS A 29 -8.967 2.796 5.687 1.00 0.00 C ATOM 411 CG LYS A 29 -9.429 1.743 6.696 1.00 0.00 C ATOM 412 CD LYS A 29 -10.725 1.074 6.235 1.00 0.00 C ATOM 413 CE LYS A 29 -11.346 0.246 7.362 1.00 0.00 C ATOM 414 NZ LYS A 29 -10.532 -0.961 7.628 1.00 0.00 N ATOM 0 H LYS A 29 -7.038 3.347 3.204 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.353 1.496 5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.542 3.650 6.215 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.823 3.164 5.122 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.652 0.990 6.822 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.582 2.209 7.669 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.433 1.834 5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.522 0.433 5.377 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.419 0.849 8.267 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.361 -0.045 7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.968 -1.511 8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.484 -1.544 6.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.571 -0.677 7.908 1.00 0.00 H new ATOM 428 N GLU A 30 -8.940 2.209 2.539 1.00 0.00 N ATOM 429 CA GLU A 30 -9.538 1.619 1.353 1.00 0.00 C ATOM 430 C GLU A 30 -8.459 0.984 0.474 1.00 0.00 C ATOM 431 O GLU A 30 -8.669 -0.084 -0.100 1.00 0.00 O ATOM 432 CB GLU A 30 -10.342 2.658 0.570 1.00 0.00 C ATOM 433 CG GLU A 30 -10.992 2.031 -0.665 1.00 0.00 C ATOM 434 CD GLU A 30 -12.502 2.278 -0.675 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.883 3.462 -0.804 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.242 1.278 -0.553 1.00 0.00 O ATOM 0 H GLU A 30 -8.864 3.226 2.517 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.228 0.837 1.669 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.111 3.087 1.212 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.688 3.475 0.266 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.546 2.449 -1.567 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.795 0.959 -0.679 1.00 0.00 H new ATOM 443 N CYS A 31 -7.326 1.666 0.396 1.00 0.00 N ATOM 444 CA CYS A 31 -6.213 1.182 -0.403 1.00 0.00 C ATOM 445 C CYS A 31 -5.579 -0.004 0.325 1.00 0.00 C ATOM 446 O CYS A 31 -5.024 -0.901 -0.308 1.00 0.00 O ATOM 447 CB CYS A 31 -5.196 2.289 -0.685 1.00 0.00 C ATOM 448 SG CYS A 31 -3.496 1.701 -1.022 1.00 0.00 S ATOM 0 H CYS A 31 -7.155 2.551 0.874 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.576 0.856 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.541 2.870 -1.540 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.169 2.965 0.170 1.00 0.00 H new ATOM 453 N ASN A 32 -5.683 0.029 1.646 1.00 0.00 N ATOM 454 CA ASN A 32 -5.126 -1.033 2.467 1.00 0.00 C ATOM 455 C ASN A 32 -6.213 -2.070 2.758 1.00 0.00 C ATOM 456 O ASN A 32 -5.975 -3.038 3.478 1.00 0.00 O ATOM 457 CB ASN A 32 -4.623 -0.488 3.805 1.00 0.00 C ATOM 458 CG ASN A 32 -5.613 -0.796 4.930 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.811 -0.599 4.809 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.047 -1.288 6.028 1.00 0.00 N ATOM 0 H ASN A 32 -6.144 0.774 2.168 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.293 -1.479 1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.653 -0.927 4.039 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.476 0.589 3.730 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.623 -1.525 6.836 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.037 -1.428 6.062 1.00 0.00 H new ATOM 467 N ASN A 33 -7.383 -1.832 2.182 1.00 0.00 N ATOM 468 CA ASN A 33 -8.507 -2.733 2.371 1.00 0.00 C ATOM 469 C ASN A 33 -8.683 -3.591 1.117 1.00 0.00 C ATOM 470 O ASN A 33 -8.957 -4.787 1.211 1.00 0.00 O ATOM 471 CB ASN A 33 -9.805 -1.955 2.597 1.00 0.00 C ATOM 472 CG ASN A 33 -11.024 -2.864 2.431 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.263 -3.774 3.208 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.781 -2.566 1.379 1.00 0.00 N ATOM 0 H ASN A 33 -7.576 -1.028 1.584 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.300 -3.351 3.245 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.804 -1.521 3.597 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.865 -1.127 1.890 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.619 -3.113 1.183 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.523 -1.791 0.769 1.00 0.00 H new ATOM 481 N ARG A 34 -8.518 -2.948 -0.030 1.00 0.00 N ATOM 482 CA ARG A 34 -8.655 -3.637 -1.302 1.00 0.00 C ATOM 483 C ARG A 34 -7.667 -4.803 -1.383 1.00 0.00 C ATOM 484 O ARG A 34 -7.947 -5.815 -2.023 1.00 0.00 O ATOM 485 CB ARG A 34 -8.408 -2.686 -2.474 1.00 0.00 C ATOM 486 CG ARG A 34 -9.337 -3.007 -3.646 1.00 0.00 C ATOM 487 CD ARG A 34 -9.006 -4.373 -4.250 1.00 0.00 C ATOM 488 NE ARG A 34 -9.447 -4.422 -5.662 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.322 -5.498 -6.451 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.767 -6.620 -5.971 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.751 -5.452 -7.720 1.00 0.00 N ATOM 0 H ARG A 34 -8.291 -1.957 -0.105 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.675 -4.015 -1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.566 -1.657 -2.151 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.370 -2.763 -2.797 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.373 -2.997 -3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.244 -2.235 -4.410 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.933 -4.557 -4.189 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.497 -5.161 -3.679 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.873 -3.585 -6.059 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.440 -6.655 -5.005 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.672 -7.439 -6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.173 -4.598 -8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.656 -6.271 -8.321 1.00 0.00 H new ATOM 505 N GLY A 35 -6.532 -4.621 -0.725 1.00 0.00 N ATOM 506 CA GLY A 35 -5.501 -5.645 -0.714 1.00 0.00 C ATOM 507 C GLY A 35 -4.153 -5.070 -1.154 1.00 0.00 C ATOM 508 O GLY A 35 -3.707 -5.311 -2.275 1.00 0.00 O ATOM 0 H GLY A 35 -6.303 -3.780 -0.196 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.412 -6.065 0.288 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.787 -6.461 -1.378 1.00 0.00 H new ATOM 512 N CYS A 36 -3.541 -4.321 -0.248 1.00 0.00 N ATOM 513 CA CYS A 36 -2.253 -3.710 -0.529 1.00 0.00 C ATOM 514 C CYS A 36 -1.937 -2.719 0.594 1.00 0.00 C ATOM 515 O CYS A 36 -2.497 -2.812 1.685 1.00 0.00 O ATOM 516 CB CYS A 36 -2.232 -3.040 -1.904 1.00 0.00 C ATOM 517 SG CYS A 36 -0.930 -3.651 -3.036 1.00 0.00 S ATOM 0 H CYS A 36 -3.913 -4.124 0.681 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.482 -4.480 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.203 -3.185 -2.378 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.101 -1.967 -1.768 1.00 0.00 H new ATOM 522 N CYS A 37 -1.041 -1.793 0.287 1.00 0.00 N ATOM 523 CA CYS A 37 -0.644 -0.786 1.256 1.00 0.00 C ATOM 524 C CYS A 37 -0.975 0.592 0.680 1.00 0.00 C ATOM 525 O CYS A 37 -1.011 0.769 -0.536 1.00 0.00 O ATOM 526 CB CYS A 37 0.836 -0.909 1.625 1.00 0.00 C ATOM 527 SG CYS A 37 1.194 -2.087 2.979 1.00 0.00 S ATOM 0 H CYS A 37 -0.579 -1.719 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.196 -0.933 2.184 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.393 -1.215 0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.208 0.075 1.911 1.00 0.00 H new ATOM 532 N PHE A 38 -1.210 1.535 1.582 1.00 0.00 N ATOM 533 CA PHE A 38 -1.538 2.891 1.179 1.00 0.00 C ATOM 534 C PHE A 38 -0.499 3.885 1.704 1.00 0.00 C ATOM 535 O PHE A 38 0.388 3.514 2.471 1.00 0.00 O ATOM 536 CB PHE A 38 -2.899 3.224 1.792 1.00 0.00 C ATOM 537 CG PHE A 38 -3.317 4.686 1.625 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.886 5.102 0.462 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.120 5.570 2.640 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.273 6.460 0.307 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.507 6.927 2.485 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.076 7.343 1.322 1.00 0.00 C ATOM 0 H PHE A 38 -1.179 1.386 2.591 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.554 2.962 0.091 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.657 2.586 1.337 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.876 2.983 2.855 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.044 4.400 -0.344 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.669 5.239 3.564 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.724 6.791 -0.617 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.350 7.629 3.291 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.372 8.375 1.205 1.00 0.00 H new ATOM 552 N ASP A 39 -0.645 5.129 1.271 1.00 0.00 N ATOM 553 CA ASP A 39 0.269 6.179 1.687 1.00 0.00 C ATOM 554 C ASP A 39 -0.159 7.503 1.052 1.00 0.00 C ATOM 555 O ASP A 39 -0.628 7.527 -0.085 1.00 0.00 O ATOM 556 CB ASP A 39 1.698 5.876 1.233 1.00 0.00 C ATOM 557 CG ASP A 39 2.695 7.021 1.430 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.102 7.225 2.594 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.027 7.665 0.412 1.00 0.00 O ATOM 0 H ASP A 39 -1.383 5.433 0.636 1.00 0.00 H new ATOM 0 HA ASP A 39 0.241 6.239 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.059 5.003 1.776 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.679 5.609 0.177 1.00 0.00 H new ATOM 564 N SER A 40 0.019 8.572 1.813 1.00 0.00 N ATOM 565 CA SER A 40 -0.343 9.897 1.339 1.00 0.00 C ATOM 566 C SER A 40 0.776 10.891 1.657 1.00 0.00 C ATOM 567 O SER A 40 0.577 12.102 1.576 1.00 0.00 O ATOM 568 CB SER A 40 -1.660 10.365 1.962 1.00 0.00 C ATOM 569 OG SER A 40 -1.545 10.566 3.368 1.00 0.00 O ATOM 0 H SER A 40 0.409 8.548 2.755 1.00 0.00 H new ATOM 0 HA SER A 40 -0.480 9.847 0.259 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.975 11.294 1.488 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.437 9.627 1.764 1.00 0.00 H new ATOM 0 HG SER A 40 -2.406 10.866 3.727 1.00 0.00 H new ATOM 575 N ARG A 41 1.928 10.342 2.013 1.00 0.00 N ATOM 576 CA ARG A 41 3.079 11.164 2.343 1.00 0.00 C ATOM 577 C ARG A 41 3.429 12.083 1.171 1.00 0.00 C ATOM 578 O ARG A 41 3.602 13.288 1.352 1.00 0.00 O ATOM 579 CB ARG A 41 4.294 10.300 2.685 1.00 0.00 C ATOM 580 CG ARG A 41 5.111 10.925 3.817 1.00 0.00 C ATOM 581 CD ARG A 41 6.525 11.272 3.346 1.00 0.00 C ATOM 582 NE ARG A 41 6.855 12.666 3.718 1.00 0.00 N ATOM 583 CZ ARG A 41 8.002 13.278 3.396 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.937 12.623 2.694 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.215 14.546 3.775 1.00 0.00 N ATOM 0 H ARG A 41 2.089 9.337 2.080 1.00 0.00 H new ATOM 0 HA ARG A 41 2.818 11.764 3.215 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.965 9.303 2.977 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.921 10.182 1.801 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.612 11.825 4.176 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.163 10.233 4.657 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.245 10.587 3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.598 11.148 2.265 1.00 0.00 H new ATOM 0 HE ARG A 41 6.166 13.194 4.253 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.775 11.658 2.405 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.810 13.089 2.449 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.503 15.045 4.309 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.089 15.012 3.530 1.00 0.00 H new ATOM 599 N ILE A 42 3.522 11.480 -0.005 1.00 0.00 N ATOM 600 CA ILE A 42 3.848 12.229 -1.206 1.00 0.00 C ATOM 601 C ILE A 42 3.086 11.638 -2.394 1.00 0.00 C ATOM 602 O ILE A 42 3.008 10.419 -2.540 1.00 0.00 O ATOM 603 CB ILE A 42 5.363 12.280 -1.412 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.053 11.118 -0.694 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.930 13.635 -0.983 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.563 9.772 -1.233 1.00 0.00 C ATOM 0 H ILE A 42 3.377 10.481 -0.151 1.00 0.00 H new ATOM 0 HA ILE A 42 3.528 13.266 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 42 5.566 12.168 -2.477 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.132 11.195 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.856 11.179 0.376 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.009 13.644 -1.140 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.470 14.426 -1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.716 13.801 0.073 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.069 8.963 -0.706 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.487 9.688 -1.079 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.783 9.705 -2.298 1.00 0.00 H new ATOM 618 N PRO A 43 2.529 12.552 -3.233 1.00 0.00 N ATOM 619 CA PRO A 43 1.776 12.133 -4.402 1.00 0.00 C ATOM 620 C PRO A 43 2.711 11.637 -5.508 1.00 0.00 C ATOM 621 O PRO A 43 2.390 10.684 -6.216 1.00 0.00 O ATOM 622 CB PRO A 43 0.971 13.356 -4.810 1.00 0.00 C ATOM 623 CG PRO A 43 1.647 14.542 -4.144 1.00 0.00 C ATOM 624 CD PRO A 43 2.602 14.003 -3.090 1.00 0.00 C ATOM 0 HA PRO A 43 1.118 11.289 -4.198 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.959 13.472 -5.894 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.066 13.266 -4.487 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.187 15.136 -4.881 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.905 15.197 -3.688 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.617 14.367 -3.252 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.306 14.318 -2.089 1.00 0.00 H new ATOM 632 N GLY A 44 3.849 12.306 -5.621 1.00 0.00 N ATOM 633 CA GLY A 44 4.832 11.945 -6.627 1.00 0.00 C ATOM 634 C GLY A 44 4.910 10.426 -6.798 1.00 0.00 C ATOM 635 O GLY A 44 4.955 9.926 -7.921 1.00 0.00 O ATOM 0 H GLY A 44 4.112 13.096 -5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.571 12.409 -7.578 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.810 12.333 -6.341 1.00 0.00 H new ATOM 639 N VAL A 45 4.924 9.735 -5.668 1.00 0.00 N ATOM 640 CA VAL A 45 4.995 8.284 -5.678 1.00 0.00 C ATOM 641 C VAL A 45 3.578 7.708 -5.677 1.00 0.00 C ATOM 642 O VAL A 45 2.608 8.437 -5.474 1.00 0.00 O ATOM 643 CB VAL A 45 5.841 7.794 -4.501 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.935 8.805 -4.153 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.965 7.492 -3.284 1.00 0.00 C ATOM 0 H VAL A 45 4.887 10.154 -4.739 1.00 0.00 H new ATOM 0 HA VAL A 45 5.488 7.932 -6.584 1.00 0.00 H new ATOM 0 HB VAL A 45 6.327 6.866 -4.802 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.521 8.432 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.586 8.948 -5.015 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.478 9.757 -3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.591 7.146 -2.462 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.437 8.397 -2.982 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.241 6.718 -3.540 1.00 0.00 H new ATOM 655 N PRO A 46 3.501 6.371 -5.911 1.00 0.00 N ATOM 656 CA PRO A 46 2.218 5.688 -5.939 1.00 0.00 C ATOM 657 C PRO A 46 1.663 5.507 -4.525 1.00 0.00 C ATOM 658 O PRO A 46 1.945 4.507 -3.867 1.00 0.00 O ATOM 659 CB PRO A 46 2.490 4.369 -6.644 1.00 0.00 C ATOM 660 CG PRO A 46 3.993 4.159 -6.570 1.00 0.00 C ATOM 661 CD PRO A 46 4.629 5.476 -6.155 1.00 0.00 C ATOM 0 HA PRO A 46 1.451 6.255 -6.466 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.957 3.550 -6.160 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.151 4.402 -7.679 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.234 3.376 -5.851 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.381 3.836 -7.536 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.240 5.356 -5.261 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.281 5.865 -6.937 1.00 0.00 H new ATOM 669 N TRP A 47 0.884 6.491 -4.099 1.00 0.00 N ATOM 670 CA TRP A 47 0.286 6.452 -2.775 1.00 0.00 C ATOM 671 C TRP A 47 0.081 4.986 -2.391 1.00 0.00 C ATOM 672 O TRP A 47 0.577 4.535 -1.360 1.00 0.00 O ATOM 673 CB TRP A 47 -1.007 7.268 -2.734 1.00 0.00 C ATOM 674 CG TRP A 47 -0.800 8.746 -2.396 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.291 9.495 -2.605 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.760 9.629 -1.777 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.106 10.791 -2.168 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.180 10.875 -1.648 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.073 9.383 -1.340 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.841 11.973 -1.084 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.720 10.491 -0.778 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.151 11.751 -0.642 1.00 0.00 C ATOM 0 H TRP A 47 0.653 7.320 -4.647 1.00 0.00 H new ATOM 0 HA TRP A 47 0.945 6.914 -2.040 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.503 7.193 -3.702 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.679 6.828 -1.997 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.201 9.130 -3.058 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.788 11.548 -2.218 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.546 8.416 -1.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.366 12.939 -0.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.732 10.356 -0.426 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.717 12.556 -0.197 1.00 0.00 H new ATOM 693 N CYS A 48 -0.652 4.282 -3.242 1.00 0.00 N ATOM 694 CA CYS A 48 -0.929 2.875 -3.005 1.00 0.00 C ATOM 695 C CYS A 48 0.179 2.050 -3.662 1.00 0.00 C ATOM 696 O CYS A 48 0.375 2.120 -4.874 1.00 0.00 O ATOM 697 CB CYS A 48 -2.316 2.478 -3.516 1.00 0.00 C ATOM 698 SG CYS A 48 -3.059 1.033 -2.674 1.00 0.00 S ATOM 0 H CYS A 48 -1.062 4.660 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.939 2.679 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.986 3.330 -3.405 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.247 2.264 -4.583 1.00 0.00 H new ATOM 703 N PHE A 49 0.875 1.286 -2.832 1.00 0.00 N ATOM 704 CA PHE A 49 1.958 0.448 -3.317 1.00 0.00 C ATOM 705 C PHE A 49 1.992 -0.889 -2.574 1.00 0.00 C ATOM 706 O PHE A 49 1.374 -1.033 -1.520 1.00 0.00 O ATOM 707 CB PHE A 49 3.262 1.201 -3.046 1.00 0.00 C ATOM 708 CG PHE A 49 3.370 1.769 -1.629 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.585 0.934 -0.577 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.252 3.108 -1.422 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.685 1.461 0.738 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.352 3.634 -0.107 1.00 0.00 C ATOM 713 CZ PHE A 49 3.567 2.800 0.946 1.00 0.00 C ATOM 0 H PHE A 49 0.710 1.230 -1.827 1.00 0.00 H new ATOM 0 HA PHE A 49 1.821 0.240 -4.378 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.101 0.528 -3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.353 2.018 -3.762 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.680 -0.129 -0.742 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.082 3.771 -2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.855 0.798 1.574 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.257 4.697 0.057 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.644 3.201 1.946 1.00 0.00 H new ATOM 723 N LYS A 50 2.719 -1.833 -3.152 1.00 0.00 N ATOM 724 CA LYS A 50 2.842 -3.153 -2.558 1.00 0.00 C ATOM 725 C LYS A 50 3.637 -3.050 -1.256 1.00 0.00 C ATOM 726 O LYS A 50 4.311 -2.050 -1.013 1.00 0.00 O ATOM 727 CB LYS A 50 3.435 -4.141 -3.565 1.00 0.00 C ATOM 728 CG LYS A 50 2.502 -4.330 -4.762 1.00 0.00 C ATOM 729 CD LYS A 50 2.539 -5.776 -5.263 1.00 0.00 C ATOM 730 CE LYS A 50 2.799 -5.827 -6.770 1.00 0.00 C ATOM 731 NZ LYS A 50 2.044 -6.940 -7.389 1.00 0.00 N ATOM 0 H LYS A 50 3.229 -1.710 -4.026 1.00 0.00 H new ATOM 0 HA LYS A 50 1.859 -3.548 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.404 -3.778 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.608 -5.101 -3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.483 -4.065 -4.479 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.795 -3.655 -5.566 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.318 -6.327 -4.737 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.593 -6.268 -5.037 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.506 -4.882 -7.228 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.865 -5.955 -6.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.232 -6.960 -8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.343 -7.841 -6.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.026 -6.802 -7.227 1.00 0.00 H new ATOM 745 N PRO A 51 3.531 -4.126 -0.430 1.00 0.00 N ATOM 746 CA PRO A 51 4.233 -4.166 0.841 1.00 0.00 C ATOM 747 C PRO A 51 5.727 -4.428 0.636 1.00 0.00 C ATOM 748 O PRO A 51 6.107 -5.429 0.031 1.00 0.00 O ATOM 749 CB PRO A 51 3.542 -5.261 1.638 1.00 0.00 C ATOM 750 CG PRO A 51 2.790 -6.105 0.621 1.00 0.00 C ATOM 751 CD PRO A 51 2.743 -5.328 -0.685 1.00 0.00 C ATOM 0 HA PRO A 51 4.191 -3.216 1.374 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.268 -5.863 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.860 -4.837 2.375 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.288 -7.064 0.477 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.781 -6.320 0.974 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.162 -5.909 -1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.718 -5.079 -0.961 1.00 0.00 H new ATOM 759 N LEU A 52 6.532 -3.510 1.150 1.00 0.00 N ATOM 760 CA LEU A 52 7.975 -3.629 1.030 1.00 0.00 C ATOM 761 C LEU A 52 8.363 -5.108 1.043 1.00 0.00 C ATOM 762 O LEU A 52 7.812 -5.892 1.814 1.00 0.00 O ATOM 763 CB LEU A 52 8.673 -2.800 2.111 1.00 0.00 C ATOM 764 CG LEU A 52 10.191 -2.967 2.208 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.798 -1.920 3.144 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.561 -4.391 2.625 1.00 0.00 C ATOM 0 H LEU A 52 6.212 -2.681 1.650 1.00 0.00 H new ATOM 0 HA LEU A 52 8.313 -3.219 0.078 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.454 -1.747 1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.237 -3.057 3.076 1.00 0.00 H new ATOM 0 HG LEU A 52 10.617 -2.801 1.218 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.878 -2.060 3.196 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.580 -0.922 2.764 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.370 -2.031 4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.645 -4.482 2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.123 -4.610 3.599 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.179 -5.097 1.888 1.00 0.00 H new ATOM 778 N GLN A 53 9.310 -5.447 0.179 1.00 0.00 N ATOM 779 CA GLN A 53 9.778 -6.819 0.082 1.00 0.00 C ATOM 780 C GLN A 53 10.474 -7.235 1.379 1.00 0.00 C ATOM 781 O GLN A 53 11.698 -7.348 1.423 1.00 0.00 O ATOM 782 CB GLN A 53 10.707 -6.997 -1.121 1.00 0.00 C ATOM 783 CG GLN A 53 9.941 -7.535 -2.331 1.00 0.00 C ATOM 784 CD GLN A 53 9.775 -6.454 -3.400 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.182 -6.604 -4.540 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.155 -5.358 -2.969 1.00 0.00 N ATOM 0 H GLN A 53 9.765 -4.795 -0.460 1.00 0.00 H new ATOM 0 HA GLN A 53 8.915 -7.468 -0.068 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.168 -6.042 -1.373 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.514 -7.682 -0.863 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.472 -8.389 -2.752 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.961 -7.893 -2.016 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.840 -5.298 -2.001 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.995 -4.578 -3.607 1.00 0.00 H new