USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 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=-0.00954 X(o=-0.0095,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -15:sc= -0.376! USER MOD Single : A 25 HIS : no HE2:sc= -6.7! C(o=-6.7!,f=-5.1!) USER MOD Single : A 27 THR OG1 : rot 140:sc= -2.45! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.45! C(o=-1.5!,f=-0.75!) USER MOD Single : A 33 ASN : amide:sc= -0.674 K(o=-0.67,f=-0.082) 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= -2.1 K(o=-2.1,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.065 -3.184 6.479 1.00 0.00 N ATOM 130 CA GLN A 10 4.990 -3.577 5.082 1.00 0.00 C ATOM 131 C GLN A 10 4.872 -2.340 4.189 1.00 0.00 C ATOM 132 O GLN A 10 5.140 -2.408 2.990 1.00 0.00 O ATOM 133 CB GLN A 10 3.824 -4.538 4.844 1.00 0.00 C ATOM 134 CG GLN A 10 3.507 -5.339 6.109 1.00 0.00 C ATOM 135 CD GLN A 10 3.076 -6.765 5.761 1.00 0.00 C ATOM 136 OE1 GLN A 10 2.100 -6.994 5.066 1.00 0.00 O ATOM 137 NE2 GLN A 10 3.855 -7.708 6.283 1.00 0.00 N ATOM 0 HA GLN A 10 5.909 -4.103 4.823 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.943 -3.976 4.534 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.070 -5.220 4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.385 -5.368 6.755 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.715 -4.842 6.669 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.657 -7.447 6.856 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.650 -8.692 6.110 1.00 0.00 H new ATOM 146 N CYS A 11 4.471 -1.239 4.807 1.00 0.00 N ATOM 147 CA CYS A 11 4.315 0.011 4.083 1.00 0.00 C ATOM 148 C CYS A 11 5.398 0.981 4.558 1.00 0.00 C ATOM 149 O CYS A 11 5.145 2.175 4.708 1.00 0.00 O ATOM 150 CB CYS A 11 2.911 0.594 4.257 1.00 0.00 C ATOM 151 SG CYS A 11 1.586 -0.649 4.478 1.00 0.00 S ATOM 0 H CYS A 11 4.249 -1.187 5.801 1.00 0.00 H new ATOM 0 HA CYS A 11 4.433 -0.168 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.914 1.259 5.120 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.676 1.204 3.385 1.00 0.00 H new ATOM 156 N ALA A 12 6.583 0.431 4.782 1.00 0.00 N ATOM 157 CA ALA A 12 7.706 1.232 5.238 1.00 0.00 C ATOM 158 C ALA A 12 8.685 1.435 4.080 1.00 0.00 C ATOM 159 O ALA A 12 9.895 1.293 4.253 1.00 0.00 O ATOM 160 CB ALA A 12 8.360 0.555 6.444 1.00 0.00 C ATOM 0 H ALA A 12 6.789 -0.560 4.656 1.00 0.00 H new ATOM 0 HA ALA A 12 7.369 2.217 5.561 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.203 1.156 6.786 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.631 0.461 7.249 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.713 -0.436 6.158 1.00 0.00 H new ATOM 166 N VAL A 13 8.126 1.762 2.924 1.00 0.00 N ATOM 167 CA VAL A 13 8.935 1.985 1.738 1.00 0.00 C ATOM 168 C VAL A 13 9.338 3.460 1.671 1.00 0.00 C ATOM 169 O VAL A 13 8.592 4.332 2.114 1.00 0.00 O ATOM 170 CB VAL A 13 8.180 1.515 0.493 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.127 0.835 -0.498 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.024 0.587 0.872 1.00 0.00 C ATOM 0 H VAL A 13 7.122 1.878 2.784 1.00 0.00 H new ATOM 0 HA VAL A 13 9.853 1.399 1.786 1.00 0.00 H new ATOM 0 HB VAL A 13 7.759 2.393 0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.565 0.510 -1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.901 1.539 -0.804 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.591 -0.030 -0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.503 0.267 -0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.415 -0.286 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.329 1.118 1.523 1.00 0.00 H new ATOM 182 N PRO A 14 10.549 3.699 1.099 1.00 0.00 N ATOM 183 CA PRO A 14 11.060 5.053 0.968 1.00 0.00 C ATOM 184 C PRO A 14 10.343 5.804 -0.155 1.00 0.00 C ATOM 185 O PRO A 14 10.650 6.964 -0.426 1.00 0.00 O ATOM 186 CB PRO A 14 12.550 4.888 0.715 1.00 0.00 C ATOM 187 CG PRO A 14 12.738 3.452 0.252 1.00 0.00 C ATOM 188 CD PRO A 14 11.460 2.691 0.564 1.00 0.00 C ATOM 0 HA PRO A 14 10.885 5.657 1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.898 5.591 -0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.124 5.085 1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.950 3.420 -0.817 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.588 2.995 0.759 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.050 2.222 -0.330 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.639 1.896 1.287 1.00 0.00 H new ATOM 196 N ALA A 15 9.400 5.112 -0.778 1.00 0.00 N ATOM 197 CA ALA A 15 8.636 5.699 -1.866 1.00 0.00 C ATOM 198 C ALA A 15 9.375 5.468 -3.185 1.00 0.00 C ATOM 199 O ALA A 15 8.759 5.442 -4.249 1.00 0.00 O ATOM 200 CB ALA A 15 8.402 7.184 -1.581 1.00 0.00 C ATOM 0 H ALA A 15 9.148 4.150 -0.550 1.00 0.00 H new ATOM 0 HA ALA A 15 7.658 5.224 -1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.829 7.625 -2.397 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.848 7.293 -0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.362 7.694 -1.495 1.00 0.00 H new ATOM 206 N LYS A 16 10.685 5.305 -3.072 1.00 0.00 N ATOM 207 CA LYS A 16 11.515 5.077 -4.243 1.00 0.00 C ATOM 208 C LYS A 16 11.592 3.574 -4.523 1.00 0.00 C ATOM 209 O LYS A 16 12.341 3.140 -5.397 1.00 0.00 O ATOM 210 CB LYS A 16 12.882 5.741 -4.069 1.00 0.00 C ATOM 211 CG LYS A 16 13.651 5.116 -2.903 1.00 0.00 C ATOM 212 CD LYS A 16 14.576 3.999 -3.391 1.00 0.00 C ATOM 213 CE LYS A 16 15.975 4.539 -3.691 1.00 0.00 C ATOM 214 NZ LYS A 16 16.967 3.950 -2.763 1.00 0.00 N ATOM 0 H LYS A 16 11.192 5.326 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 16 11.070 5.543 -5.122 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.460 5.638 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.752 6.809 -3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.237 5.883 -2.397 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.948 4.717 -2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.639 3.217 -2.634 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.158 3.542 -4.288 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.248 4.307 -4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.980 5.625 -3.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.912 4.327 -2.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.714 4.193 -1.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.973 2.916 -2.872 1.00 0.00 H new ATOM 228 N ASP A 17 10.808 2.823 -3.765 1.00 0.00 N ATOM 229 CA ASP A 17 10.778 1.378 -3.920 1.00 0.00 C ATOM 230 C ASP A 17 9.324 0.904 -3.958 1.00 0.00 C ATOM 231 O ASP A 17 9.038 -0.257 -3.668 1.00 0.00 O ATOM 232 CB ASP A 17 11.471 0.684 -2.746 1.00 0.00 C ATOM 233 CG ASP A 17 11.317 -0.838 -2.713 1.00 0.00 C ATOM 234 OD1 ASP A 17 11.325 -1.433 -3.812 1.00 0.00 O ATOM 235 OD2 ASP A 17 11.195 -1.372 -1.589 1.00 0.00 O ATOM 0 H ASP A 17 10.188 3.187 -3.041 1.00 0.00 H new ATOM 0 HA ASP A 17 11.297 1.127 -4.845 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.533 0.926 -2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.077 1.094 -1.816 1.00 0.00 H new ATOM 240 N ARG A 18 8.443 1.826 -4.318 1.00 0.00 N ATOM 241 CA ARG A 18 7.026 1.516 -4.398 1.00 0.00 C ATOM 242 C ARG A 18 6.730 0.703 -5.660 1.00 0.00 C ATOM 243 O ARG A 18 7.168 1.063 -6.751 1.00 0.00 O ATOM 244 CB ARG A 18 6.183 2.793 -4.414 1.00 0.00 C ATOM 245 CG ARG A 18 6.681 3.792 -3.367 1.00 0.00 C ATOM 246 CD ARG A 18 6.073 3.497 -1.995 1.00 0.00 C ATOM 247 NE ARG A 18 5.706 4.763 -1.321 1.00 0.00 N ATOM 248 CZ ARG A 18 5.592 4.902 0.006 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.815 3.854 0.811 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.254 6.088 0.530 1.00 0.00 N ATOM 0 H ARG A 18 8.683 2.788 -4.558 1.00 0.00 H new ATOM 0 HA ARG A 18 6.765 0.932 -3.516 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.224 3.248 -5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.139 2.547 -4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.768 3.747 -3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.421 4.805 -3.674 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.191 2.866 -2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.786 2.943 -1.384 1.00 0.00 H new ATOM 0 HE ARG A 18 5.529 5.581 -1.904 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.072 2.951 0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.728 3.960 1.822 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.083 6.886 -0.082 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.167 6.193 1.541 1.00 0.00 H new ATOM 264 N VAL A 19 5.989 -0.379 -5.468 1.00 0.00 N ATOM 265 CA VAL A 19 5.630 -1.246 -6.577 1.00 0.00 C ATOM 266 C VAL A 19 4.369 -0.706 -7.254 1.00 0.00 C ATOM 267 O VAL A 19 3.976 -1.187 -8.316 1.00 0.00 O ATOM 268 CB VAL A 19 5.475 -2.687 -6.086 1.00 0.00 C ATOM 269 CG1 VAL A 19 4.957 -3.595 -7.203 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.792 -3.217 -5.515 1.00 0.00 C ATOM 0 H VAL A 19 5.628 -0.675 -4.561 1.00 0.00 H new ATOM 0 HA VAL A 19 6.422 -1.255 -7.326 1.00 0.00 H new ATOM 0 HB VAL A 19 4.737 -2.689 -5.284 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.856 -4.613 -6.827 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.986 -3.236 -7.543 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.660 -3.584 -8.036 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.654 -4.243 -5.173 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.560 -3.192 -6.288 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.102 -2.594 -4.676 1.00 0.00 H new ATOM 280 N ASP A 20 3.770 0.286 -6.611 1.00 0.00 N ATOM 281 CA ASP A 20 2.561 0.896 -7.138 1.00 0.00 C ATOM 282 C ASP A 20 1.521 -0.193 -7.409 1.00 0.00 C ATOM 283 O ASP A 20 1.636 -0.937 -8.382 1.00 0.00 O ATOM 284 CB ASP A 20 2.839 1.623 -8.455 1.00 0.00 C ATOM 285 CG ASP A 20 1.597 1.969 -9.278 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.053 3.071 -9.048 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.219 1.125 -10.118 1.00 0.00 O ATOM 0 H ASP A 20 4.099 0.682 -5.731 1.00 0.00 H new ATOM 0 HA ASP A 20 2.197 1.612 -6.401 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.380 2.544 -8.237 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.498 1.003 -9.063 1.00 0.00 H new ATOM 292 N CYS A 21 0.530 -0.253 -6.532 1.00 0.00 N ATOM 293 CA CYS A 21 -0.529 -1.238 -6.665 1.00 0.00 C ATOM 294 C CYS A 21 -1.384 -0.864 -7.878 1.00 0.00 C ATOM 295 O CYS A 21 -2.179 -1.673 -8.355 1.00 0.00 O ATOM 296 CB CYS A 21 -1.365 -1.347 -5.389 1.00 0.00 C ATOM 297 SG CYS A 21 -1.794 -3.056 -4.895 1.00 0.00 S ATOM 0 H CYS A 21 0.438 0.365 -5.726 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.093 -2.225 -6.820 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.819 -0.874 -4.573 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.287 -0.781 -5.526 1.00 0.00 H new ATOM 302 N GLY A 22 -1.192 0.362 -8.341 1.00 0.00 N ATOM 303 CA GLY A 22 -1.936 0.854 -9.488 1.00 0.00 C ATOM 304 C GLY A 22 -3.444 0.766 -9.242 1.00 0.00 C ATOM 305 O GLY A 22 -4.122 -0.083 -9.818 1.00 0.00 O ATOM 0 H GLY A 22 -0.532 1.030 -7.943 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.657 1.888 -9.691 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.674 0.273 -10.372 1.00 0.00 H new ATOM 309 N TYR A 23 -3.925 1.657 -8.387 1.00 0.00 N ATOM 310 CA TYR A 23 -5.339 1.691 -8.058 1.00 0.00 C ATOM 311 C TYR A 23 -5.849 3.131 -7.977 1.00 0.00 C ATOM 312 O TYR A 23 -5.122 4.028 -7.554 1.00 0.00 O ATOM 313 CB TYR A 23 -5.468 1.039 -6.680 1.00 0.00 C ATOM 314 CG TYR A 23 -6.703 0.148 -6.525 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.035 -0.749 -7.520 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.484 0.243 -5.391 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.197 -1.587 -7.374 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.646 -0.595 -5.246 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.945 -1.469 -6.244 1.00 0.00 C ATOM 320 OH TYR A 23 -10.042 -2.260 -6.107 1.00 0.00 O ATOM 0 H TYR A 23 -3.360 2.361 -7.912 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.922 1.175 -8.821 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.576 0.443 -6.487 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.499 1.821 -5.921 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.424 -0.822 -8.407 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.224 0.945 -4.613 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.469 -2.293 -8.145 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.266 -0.531 -4.364 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.273 -2.652 -6.975 1.00 0.00 H new ATOM 330 N PRO A 24 -7.129 3.312 -8.401 1.00 0.00 N ATOM 331 CA PRO A 24 -7.744 4.628 -8.381 1.00 0.00 C ATOM 332 C PRO A 24 -8.122 5.035 -6.956 1.00 0.00 C ATOM 333 O PRO A 24 -7.407 5.803 -6.315 1.00 0.00 O ATOM 334 CB PRO A 24 -8.946 4.515 -9.305 1.00 0.00 C ATOM 335 CG PRO A 24 -9.227 3.028 -9.442 1.00 0.00 C ATOM 336 CD PRO A 24 -8.020 2.274 -8.910 1.00 0.00 C ATOM 0 HA PRO A 24 -7.069 5.413 -8.722 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.808 5.039 -8.891 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.736 4.964 -10.276 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.123 2.756 -8.884 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.410 2.769 -10.485 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.305 1.576 -8.123 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.540 1.690 -9.696 1.00 0.00 H new ATOM 344 N HIS A 25 -9.247 4.502 -6.501 1.00 0.00 N ATOM 345 CA HIS A 25 -9.729 4.799 -5.163 1.00 0.00 C ATOM 346 C HIS A 25 -8.769 4.209 -4.128 1.00 0.00 C ATOM 347 O HIS A 25 -8.836 3.020 -3.821 1.00 0.00 O ATOM 348 CB HIS A 25 -11.168 4.311 -4.983 1.00 0.00 C ATOM 349 CG HIS A 25 -11.284 3.000 -4.243 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.000 2.863 -3.067 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.768 1.769 -4.525 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.912 1.603 -2.668 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.147 0.927 -3.573 1.00 0.00 N ATOM 0 H HIS A 25 -9.839 3.866 -7.036 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.751 5.878 -5.012 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.734 5.071 -4.445 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.630 4.205 -5.964 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.509 3.606 -2.589 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.155 1.522 -5.379 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.366 1.184 -1.782 1.00 0.00 H new ATOM 362 N VAL A 26 -7.897 5.067 -3.620 1.00 0.00 N ATOM 363 CA VAL A 26 -6.925 4.646 -2.626 1.00 0.00 C ATOM 364 C VAL A 26 -7.029 5.554 -1.399 1.00 0.00 C ATOM 365 O VAL A 26 -6.957 6.776 -1.519 1.00 0.00 O ATOM 366 CB VAL A 26 -5.523 4.629 -3.240 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.381 3.489 -4.251 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.190 5.977 -3.882 1.00 0.00 C ATOM 0 H VAL A 26 -7.843 6.052 -3.878 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.134 3.629 -2.295 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.807 4.455 -2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.376 3.499 -4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.555 2.536 -3.752 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.111 3.618 -5.050 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.189 5.938 -4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.913 6.194 -4.668 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.231 6.760 -3.125 1.00 0.00 H new ATOM 378 N THR A 27 -7.197 4.921 -0.247 1.00 0.00 N ATOM 379 CA THR A 27 -7.313 5.657 1.001 1.00 0.00 C ATOM 380 C THR A 27 -6.381 5.062 2.058 1.00 0.00 C ATOM 381 O THR A 27 -5.809 3.992 1.856 1.00 0.00 O ATOM 382 CB THR A 27 -8.785 5.654 1.417 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.972 4.376 2.020 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.733 5.642 0.217 1.00 0.00 C ATOM 0 H THR A 27 -7.256 3.907 -0.152 1.00 0.00 H new ATOM 0 HA THR A 27 -6.997 6.693 0.880 1.00 0.00 H new ATOM 0 HB THR A 27 -8.990 6.530 2.032 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.544 4.468 2.811 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.765 5.640 0.568 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.559 6.528 -0.393 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.552 4.749 -0.381 1.00 0.00 H new ATOM 392 N PRO A 28 -6.253 5.801 3.193 1.00 0.00 N ATOM 393 CA PRO A 28 -5.400 5.358 4.282 1.00 0.00 C ATOM 394 C PRO A 28 -6.054 4.214 5.060 1.00 0.00 C ATOM 395 O PRO A 28 -5.956 4.156 6.285 1.00 0.00 O ATOM 396 CB PRO A 28 -5.170 6.598 5.131 1.00 0.00 C ATOM 397 CG PRO A 28 -6.271 7.574 4.750 1.00 0.00 C ATOM 398 CD PRO A 28 -6.914 7.074 3.467 1.00 0.00 C ATOM 0 HA PRO A 28 -4.452 4.948 3.934 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.212 6.357 6.193 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.186 7.025 4.940 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.012 7.643 5.546 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.862 8.574 4.607 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.989 6.944 3.588 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.768 7.780 2.650 1.00 0.00 H new ATOM 406 N LYS A 29 -6.707 3.333 4.317 1.00 0.00 N ATOM 407 CA LYS A 29 -7.377 2.195 4.921 1.00 0.00 C ATOM 408 C LYS A 29 -8.007 1.336 3.822 1.00 0.00 C ATOM 409 O LYS A 29 -7.794 0.126 3.777 1.00 0.00 O ATOM 410 CB LYS A 29 -8.374 2.662 5.984 1.00 0.00 C ATOM 411 CG LYS A 29 -8.543 1.607 7.079 1.00 0.00 C ATOM 412 CD LYS A 29 -9.787 0.752 6.830 1.00 0.00 C ATOM 413 CE LYS A 29 -9.997 -0.253 7.964 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.411 -0.252 8.402 1.00 0.00 N ATOM 0 H LYS A 29 -6.786 3.385 3.301 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.659 1.565 5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.029 3.597 6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.338 2.866 5.519 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.660 0.969 7.113 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.622 2.095 8.050 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.663 1.395 6.742 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.685 0.221 5.883 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.714 -1.251 7.630 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.350 -0.003 8.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.536 -0.940 9.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.669 0.697 8.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.022 -0.513 7.602 1.00 0.00 H new ATOM 428 N GLU A 30 -8.769 1.997 2.964 1.00 0.00 N ATOM 429 CA GLU A 30 -9.431 1.310 1.868 1.00 0.00 C ATOM 430 C GLU A 30 -8.395 0.724 0.906 1.00 0.00 C ATOM 431 O GLU A 30 -8.554 -0.396 0.424 1.00 0.00 O ATOM 432 CB GLU A 30 -10.393 2.247 1.134 1.00 0.00 C ATOM 433 CG GLU A 30 -11.657 1.503 0.699 1.00 0.00 C ATOM 434 CD GLU A 30 -12.725 2.481 0.204 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.333 3.455 -0.474 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.910 2.231 0.515 1.00 0.00 O ATOM 0 H GLU A 30 -8.943 3.001 3.005 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.019 0.491 2.281 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.662 3.080 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.898 2.671 0.261 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.412 0.795 -0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -12.049 0.924 1.535 1.00 0.00 H new ATOM 443 N CYS A 31 -7.358 1.509 0.655 1.00 0.00 N ATOM 444 CA CYS A 31 -6.296 1.082 -0.241 1.00 0.00 C ATOM 445 C CYS A 31 -5.608 -0.137 0.376 1.00 0.00 C ATOM 446 O CYS A 31 -5.215 -1.059 -0.337 1.00 0.00 O ATOM 447 CB CYS A 31 -5.306 2.214 -0.525 1.00 0.00 C ATOM 448 SG CYS A 31 -3.605 1.665 -0.916 1.00 0.00 S ATOM 0 H CYS A 31 -7.230 2.438 1.056 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.720 0.808 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.682 2.806 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.270 2.872 0.343 1.00 0.00 H new ATOM 453 N ASN A 32 -5.483 -0.102 1.695 1.00 0.00 N ATOM 454 CA ASN A 32 -4.849 -1.193 2.415 1.00 0.00 C ATOM 455 C ASN A 32 -5.900 -2.250 2.760 1.00 0.00 C ATOM 456 O ASN A 32 -5.582 -3.273 3.364 1.00 0.00 O ATOM 457 CB ASN A 32 -4.228 -0.700 3.724 1.00 0.00 C ATOM 458 CG ASN A 32 -3.849 -1.876 4.628 1.00 0.00 C ATOM 459 OD1 ASN A 32 -3.276 -2.863 4.198 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.202 -1.715 5.900 1.00 0.00 N ATOM 0 H ASN A 32 -5.810 0.664 2.283 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.068 -1.609 1.778 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.342 -0.102 3.508 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.933 -0.050 4.243 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -3.995 -2.444 6.583 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.680 -0.863 6.193 1.00 0.00 H new ATOM 467 N ASN A 33 -7.131 -1.967 2.360 1.00 0.00 N ATOM 468 CA ASN A 33 -8.231 -2.880 2.618 1.00 0.00 C ATOM 469 C ASN A 33 -8.467 -3.751 1.382 1.00 0.00 C ATOM 470 O ASN A 33 -8.807 -4.927 1.502 1.00 0.00 O ATOM 471 CB ASN A 33 -9.524 -2.117 2.912 1.00 0.00 C ATOM 472 CG ASN A 33 -10.640 -3.072 3.339 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.889 -3.292 4.513 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.296 -3.626 2.323 1.00 0.00 N ATOM 0 H ASN A 33 -7.391 -1.118 1.859 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.967 -3.489 3.483 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.347 -1.384 3.699 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.834 -1.564 2.025 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.059 -4.279 2.504 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.036 -3.398 1.363 1.00 0.00 H new ATOM 481 N ARG A 34 -8.277 -3.139 0.222 1.00 0.00 N ATOM 482 CA ARG A 34 -8.465 -3.843 -1.035 1.00 0.00 C ATOM 483 C ARG A 34 -7.420 -4.951 -1.184 1.00 0.00 C ATOM 484 O ARG A 34 -7.641 -5.925 -1.901 1.00 0.00 O ATOM 485 CB ARG A 34 -8.358 -2.886 -2.224 1.00 0.00 C ATOM 486 CG ARG A 34 -9.222 -3.364 -3.392 1.00 0.00 C ATOM 487 CD ARG A 34 -8.709 -4.695 -3.945 1.00 0.00 C ATOM 488 NE ARG A 34 -8.995 -4.785 -5.395 1.00 0.00 N ATOM 489 CZ ARG A 34 -8.940 -5.921 -6.102 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.609 -7.071 -5.499 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.216 -5.908 -7.414 1.00 0.00 N ATOM 0 H ARG A 34 -7.995 -2.163 0.126 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.464 -4.280 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.671 -1.887 -1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.318 -2.811 -2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.255 -3.477 -3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.220 -2.613 -4.182 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.636 -4.781 -3.772 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.184 -5.524 -3.420 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.250 -3.928 -5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.399 -7.081 -4.501 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.567 -7.936 -6.038 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.468 -5.033 -7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.174 -6.773 -7.953 1.00 0.00 H new ATOM 505 N GLY A 35 -6.304 -4.764 -0.495 1.00 0.00 N ATOM 506 CA GLY A 35 -5.224 -5.735 -0.542 1.00 0.00 C ATOM 507 C GLY A 35 -3.930 -5.092 -1.046 1.00 0.00 C ATOM 508 O GLY A 35 -3.494 -5.361 -2.164 1.00 0.00 O ATOM 0 H GLY A 35 -6.124 -3.954 0.099 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.063 -6.154 0.451 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.502 -6.562 -1.195 1.00 0.00 H new ATOM 512 N CYS A 36 -3.353 -4.255 -0.196 1.00 0.00 N ATOM 513 CA CYS A 36 -2.118 -3.571 -0.541 1.00 0.00 C ATOM 514 C CYS A 36 -1.780 -2.592 0.585 1.00 0.00 C ATOM 515 O CYS A 36 -2.240 -2.756 1.714 1.00 0.00 O ATOM 516 CB CYS A 36 -2.219 -2.869 -1.897 1.00 0.00 C ATOM 517 SG CYS A 36 -0.906 -3.313 -3.091 1.00 0.00 S ATOM 0 H CYS A 36 -3.718 -4.035 0.731 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.313 -4.299 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.187 -3.102 -2.340 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.194 -1.791 -1.735 1.00 0.00 H new ATOM 522 N CYS A 37 -0.978 -1.596 0.238 1.00 0.00 N ATOM 523 CA CYS A 37 -0.573 -0.590 1.206 1.00 0.00 C ATOM 524 C CYS A 37 -0.919 0.788 0.639 1.00 0.00 C ATOM 525 O CYS A 37 -0.959 0.972 -0.576 1.00 0.00 O ATOM 526 CB CYS A 37 0.912 -0.707 1.555 1.00 0.00 C ATOM 527 SG CYS A 37 1.286 -1.834 2.947 1.00 0.00 S ATOM 0 H CYS A 37 -0.598 -1.464 -0.699 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.112 -0.743 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.452 -1.050 0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.293 0.285 1.796 1.00 0.00 H new ATOM 532 N PHE A 38 -1.161 1.722 1.547 1.00 0.00 N ATOM 533 CA PHE A 38 -1.503 3.079 1.154 1.00 0.00 C ATOM 534 C PHE A 38 -0.459 4.076 1.660 1.00 0.00 C ATOM 535 O PHE A 38 0.464 3.701 2.382 1.00 0.00 O ATOM 536 CB PHE A 38 -2.854 3.403 1.793 1.00 0.00 C ATOM 537 CG PHE A 38 -3.293 4.858 1.616 1.00 0.00 C ATOM 538 CD1 PHE A 38 -2.942 5.792 2.540 1.00 0.00 C ATOM 539 CD2 PHE A 38 -4.034 5.218 0.534 1.00 0.00 C ATOM 540 CE1 PHE A 38 -3.349 7.142 2.376 1.00 0.00 C ATOM 541 CE2 PHE A 38 -4.441 6.568 0.369 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.091 7.502 1.294 1.00 0.00 C ATOM 0 H PHE A 38 -1.127 1.566 2.554 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.540 3.154 0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.614 2.750 1.363 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.804 3.176 2.858 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.353 5.506 3.399 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.313 4.477 -0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.070 7.883 3.110 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.029 6.854 -0.491 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.402 8.529 1.170 1.00 0.00 H new ATOM 552 N ASP A 39 -0.641 5.327 1.263 1.00 0.00 N ATOM 553 CA ASP A 39 0.274 6.381 1.668 1.00 0.00 C ATOM 554 C ASP A 39 -0.168 7.703 1.038 1.00 0.00 C ATOM 555 O ASP A 39 -0.652 7.725 -0.093 1.00 0.00 O ATOM 556 CB ASP A 39 1.699 6.085 1.195 1.00 0.00 C ATOM 557 CG ASP A 39 2.675 7.258 1.310 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.970 7.640 2.463 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.102 7.747 0.242 1.00 0.00 O ATOM 0 H ASP A 39 -1.408 5.634 0.665 1.00 0.00 H new ATOM 0 HA ASP A 39 0.260 6.440 2.756 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.091 5.248 1.773 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.661 5.764 0.154 1.00 0.00 H new ATOM 564 N SER A 40 0.014 8.774 1.797 1.00 0.00 N ATOM 565 CA SER A 40 -0.360 10.097 1.327 1.00 0.00 C ATOM 566 C SER A 40 0.748 11.100 1.653 1.00 0.00 C ATOM 567 O SER A 40 0.528 12.310 1.608 1.00 0.00 O ATOM 568 CB SER A 40 -1.684 10.548 1.948 1.00 0.00 C ATOM 569 OG SER A 40 -1.578 10.728 3.358 1.00 0.00 O ATOM 0 H SER A 40 0.416 8.752 2.734 1.00 0.00 H new ATOM 0 HA SER A 40 -0.494 10.051 0.246 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.001 11.483 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.456 9.808 1.734 1.00 0.00 H new ATOM 0 HG SER A 40 -2.443 11.017 3.717 1.00 0.00 H new ATOM 575 N ARG A 41 1.916 10.561 1.972 1.00 0.00 N ATOM 576 CA ARG A 41 3.059 11.394 2.305 1.00 0.00 C ATOM 577 C ARG A 41 3.483 12.222 1.090 1.00 0.00 C ATOM 578 O ARG A 41 3.826 13.396 1.223 1.00 0.00 O ATOM 579 CB ARG A 41 4.242 10.545 2.773 1.00 0.00 C ATOM 580 CG ARG A 41 5.049 11.274 3.849 1.00 0.00 C ATOM 581 CD ARG A 41 5.807 10.282 4.733 1.00 0.00 C ATOM 582 NE ARG A 41 6.834 10.993 5.526 1.00 0.00 N ATOM 583 CZ ARG A 41 8.012 11.403 5.035 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.319 11.174 3.751 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.883 12.041 5.829 1.00 0.00 N ATOM 0 H ARG A 41 2.095 9.557 2.007 1.00 0.00 H new ATOM 0 HA ARG A 41 2.761 12.058 3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.879 9.595 3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.886 10.314 1.925 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.754 11.959 3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.381 11.877 4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.112 9.770 5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.278 9.517 4.115 1.00 0.00 H new ATOM 0 HE ARG A 41 6.633 11.183 6.508 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.656 10.688 3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.215 11.486 3.377 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.649 12.214 6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.779 12.353 5.456 1.00 0.00 H new ATOM 599 N ILE A 42 3.447 11.578 -0.067 1.00 0.00 N ATOM 600 CA ILE A 42 3.824 12.240 -1.305 1.00 0.00 C ATOM 601 C ILE A 42 3.022 11.642 -2.463 1.00 0.00 C ATOM 602 O ILE A 42 2.958 10.423 -2.613 1.00 0.00 O ATOM 603 CB ILE A 42 5.339 12.175 -1.507 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.947 11.006 -0.728 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.998 13.508 -1.147 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.383 9.670 -1.216 1.00 0.00 C ATOM 0 H ILE A 42 3.162 10.604 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 42 3.577 13.301 -1.261 1.00 0.00 H new ATOM 0 HB ILE A 42 5.535 11.994 -2.564 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.031 11.011 -0.844 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.740 11.126 0.335 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.075 13.434 -1.300 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.595 14.297 -1.782 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.795 13.744 -0.102 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.831 8.856 -0.646 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.302 9.659 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.613 9.542 -2.274 1.00 0.00 H new ATOM 618 N PRO A 43 2.416 12.551 -3.272 1.00 0.00 N ATOM 619 CA PRO A 43 1.622 12.126 -4.412 1.00 0.00 C ATOM 620 C PRO A 43 2.517 11.651 -5.558 1.00 0.00 C ATOM 621 O PRO A 43 2.188 10.689 -6.249 1.00 0.00 O ATOM 622 CB PRO A 43 0.780 13.338 -4.778 1.00 0.00 C ATOM 623 CG PRO A 43 1.465 14.531 -4.133 1.00 0.00 C ATOM 624 CD PRO A 43 2.471 14.003 -3.124 1.00 0.00 C ATOM 0 HA PRO A 43 0.987 11.269 -4.186 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.720 13.460 -5.860 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.241 13.229 -4.412 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.965 15.138 -4.888 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.733 15.172 -3.642 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.472 14.384 -3.326 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.212 14.308 -2.110 1.00 0.00 H new ATOM 632 N GLY A 44 3.631 12.349 -5.724 1.00 0.00 N ATOM 633 CA GLY A 44 4.577 12.010 -6.774 1.00 0.00 C ATOM 634 C GLY A 44 4.770 10.496 -6.871 1.00 0.00 C ATOM 635 O GLY A 44 5.075 9.972 -7.942 1.00 0.00 O ATOM 0 H GLY A 44 3.900 13.148 -5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.220 12.396 -7.729 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.535 12.490 -6.574 1.00 0.00 H new ATOM 639 N VAL A 45 4.585 9.834 -5.738 1.00 0.00 N ATOM 640 CA VAL A 45 4.735 8.390 -5.682 1.00 0.00 C ATOM 641 C VAL A 45 3.351 7.738 -5.676 1.00 0.00 C ATOM 642 O VAL A 45 2.339 8.421 -5.530 1.00 0.00 O ATOM 643 CB VAL A 45 5.585 7.999 -4.471 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.555 9.122 -4.097 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.702 7.618 -3.281 1.00 0.00 C ATOM 0 H VAL A 45 4.333 10.271 -4.852 1.00 0.00 H new ATOM 0 HA VAL A 45 5.262 8.026 -6.564 1.00 0.00 H new ATOM 0 HB VAL A 45 6.175 7.124 -4.744 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.147 8.819 -3.234 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.218 9.325 -4.938 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.992 10.023 -3.853 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.331 7.344 -2.434 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.074 8.466 -3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.071 6.772 -3.552 1.00 0.00 H new ATOM 655 N PRO A 46 3.352 6.388 -5.841 1.00 0.00 N ATOM 656 CA PRO A 46 2.109 5.635 -5.856 1.00 0.00 C ATOM 657 C PRO A 46 1.534 5.497 -4.445 1.00 0.00 C ATOM 658 O PRO A 46 1.842 4.540 -3.736 1.00 0.00 O ATOM 659 CB PRO A 46 2.466 4.298 -6.486 1.00 0.00 C ATOM 660 CG PRO A 46 3.977 4.175 -6.373 1.00 0.00 C ATOM 661 CD PRO A 46 4.531 5.545 -6.017 1.00 0.00 C ATOM 0 HA PRO A 46 1.324 6.131 -6.426 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.968 3.477 -5.970 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.148 4.260 -7.528 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.244 3.445 -5.609 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.403 3.824 -7.313 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.129 5.506 -5.107 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.177 5.928 -6.807 1.00 0.00 H new ATOM 669 N TRP A 47 0.708 6.467 -4.079 1.00 0.00 N ATOM 670 CA TRP A 47 0.088 6.466 -2.766 1.00 0.00 C ATOM 671 C TRP A 47 -0.153 5.011 -2.358 1.00 0.00 C ATOM 672 O TRP A 47 0.266 4.586 -1.282 1.00 0.00 O ATOM 673 CB TRP A 47 -1.190 7.307 -2.762 1.00 0.00 C ATOM 674 CG TRP A 47 -0.963 8.783 -2.431 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.142 9.514 -2.635 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.913 9.685 -1.826 1.00 0.00 C ATOM 677 NE1 TRP A 47 -0.026 10.815 -2.207 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.316 10.922 -1.699 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.234 9.462 -1.399 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.963 12.033 -1.147 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.868 10.583 -0.849 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.280 11.835 -0.714 1.00 0.00 C ATOM 0 H TRP A 47 0.454 7.259 -4.670 1.00 0.00 H new ATOM 0 HA TRP A 47 0.744 6.930 -2.030 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.664 7.234 -3.741 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.887 6.886 -2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.050 9.133 -3.079 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.668 11.561 -2.255 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.721 8.502 -1.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.473 12.992 -1.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.885 10.466 -0.506 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.836 12.651 -0.277 1.00 0.00 H new ATOM 693 N CYS A 48 -0.827 4.286 -3.239 1.00 0.00 N ATOM 694 CA CYS A 48 -1.128 2.888 -2.984 1.00 0.00 C ATOM 695 C CYS A 48 -0.037 2.035 -3.634 1.00 0.00 C ATOM 696 O CYS A 48 0.050 1.958 -4.858 1.00 0.00 O ATOM 697 CB CYS A 48 -2.523 2.509 -3.487 1.00 0.00 C ATOM 698 SG CYS A 48 -3.258 1.041 -2.678 1.00 0.00 S ATOM 0 H CYS A 48 -1.173 4.641 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.138 2.706 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.190 3.359 -3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.470 2.326 -4.560 1.00 0.00 H new ATOM 703 N PHE A 49 0.770 1.416 -2.784 1.00 0.00 N ATOM 704 CA PHE A 49 1.853 0.572 -3.259 1.00 0.00 C ATOM 705 C PHE A 49 1.852 -0.778 -2.539 1.00 0.00 C ATOM 706 O PHE A 49 1.191 -0.939 -1.514 1.00 0.00 O ATOM 707 CB PHE A 49 3.160 1.303 -2.947 1.00 0.00 C ATOM 708 CG PHE A 49 3.235 1.864 -1.526 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.345 1.019 -0.466 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.192 3.208 -1.322 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.415 1.540 0.853 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.262 3.729 -0.003 1.00 0.00 C ATOM 713 CZ PHE A 49 3.372 2.884 1.057 1.00 0.00 C ATOM 0 H PHE A 49 0.695 1.482 -1.769 1.00 0.00 H new ATOM 0 HA PHE A 49 1.738 0.384 -4.326 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.993 0.617 -3.100 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.285 2.121 -3.657 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.379 -0.048 -0.628 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.105 3.879 -2.164 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.502 0.869 1.695 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.228 4.796 0.159 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.425 3.280 2.060 1.00 0.00 H new ATOM 723 N LYS A 50 2.601 -1.714 -3.103 1.00 0.00 N ATOM 724 CA LYS A 50 2.696 -3.045 -2.528 1.00 0.00 C ATOM 725 C LYS A 50 3.517 -2.981 -1.238 1.00 0.00 C ATOM 726 O LYS A 50 4.210 -1.996 -0.987 1.00 0.00 O ATOM 727 CB LYS A 50 3.244 -4.036 -3.557 1.00 0.00 C ATOM 728 CG LYS A 50 2.480 -3.932 -4.878 1.00 0.00 C ATOM 729 CD LYS A 50 2.749 -5.150 -5.764 1.00 0.00 C ATOM 730 CE LYS A 50 1.804 -6.302 -5.414 1.00 0.00 C ATOM 731 NZ LYS A 50 1.631 -7.203 -6.575 1.00 0.00 N ATOM 0 H LYS A 50 3.148 -1.577 -3.953 1.00 0.00 H new ATOM 0 HA LYS A 50 1.707 -3.415 -2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.302 -3.840 -3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.167 -5.051 -3.167 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.411 -3.852 -4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.776 -3.024 -5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.623 -4.877 -6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.783 -5.473 -5.641 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.202 -6.862 -4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.836 -5.905 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.987 -7.979 -6.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.231 -6.669 -7.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.554 -7.596 -6.850 1.00 0.00 H new ATOM 745 N PRO A 51 3.408 -4.072 -0.433 1.00 0.00 N ATOM 746 CA PRO A 51 4.132 -4.149 0.824 1.00 0.00 C ATOM 747 C PRO A 51 5.617 -4.429 0.586 1.00 0.00 C ATOM 748 O PRO A 51 5.970 -5.402 -0.078 1.00 0.00 O ATOM 749 CB PRO A 51 3.438 -5.249 1.611 1.00 0.00 C ATOM 750 CG PRO A 51 2.655 -6.060 0.591 1.00 0.00 C ATOM 751 CD PRO A 51 2.597 -5.256 -0.698 1.00 0.00 C ATOM 0 HA PRO A 51 4.115 -3.210 1.377 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.163 -5.873 2.133 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.776 -4.829 2.368 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.135 -7.023 0.419 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.650 -6.266 0.958 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.992 -5.826 -1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.572 -4.985 -0.950 1.00 0.00 H new ATOM 759 N LEU A 52 6.447 -3.559 1.142 1.00 0.00 N ATOM 760 CA LEU A 52 7.886 -3.701 0.998 1.00 0.00 C ATOM 761 C LEU A 52 8.250 -5.187 0.992 1.00 0.00 C ATOM 762 O LEU A 52 7.715 -5.963 1.782 1.00 0.00 O ATOM 763 CB LEU A 52 8.614 -2.893 2.074 1.00 0.00 C ATOM 764 CG LEU A 52 10.135 -3.060 2.124 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.764 -2.061 3.097 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.517 -4.503 2.459 1.00 0.00 C ATOM 0 H LEU A 52 6.151 -2.753 1.693 1.00 0.00 H new ATOM 0 HA LEU A 52 8.216 -3.289 0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.389 -1.837 1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.206 -3.169 3.046 1.00 0.00 H new ATOM 0 HG LEU A 52 10.535 -2.842 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.845 -2.201 3.114 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.534 -1.045 2.775 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.362 -2.224 4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.603 -4.595 2.488 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.104 -4.772 3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.117 -5.172 1.697 1.00 0.00 H new ATOM 778 N GLN A 53 9.157 -5.538 0.093 1.00 0.00 N ATOM 779 CA GLN A 53 9.599 -6.917 -0.025 1.00 0.00 C ATOM 780 C GLN A 53 10.324 -7.354 1.249 1.00 0.00 C ATOM 781 O GLN A 53 11.553 -7.415 1.278 1.00 0.00 O ATOM 782 CB GLN A 53 10.490 -7.104 -1.255 1.00 0.00 C ATOM 783 CG GLN A 53 9.672 -7.583 -2.457 1.00 0.00 C ATOM 784 CD GLN A 53 8.468 -6.671 -2.700 1.00 0.00 C ATOM 785 OE1 GLN A 53 7.356 -7.116 -2.932 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.750 -5.373 -2.633 1.00 0.00 N ATOM 0 H GLN A 53 9.598 -4.891 -0.561 1.00 0.00 H new ATOM 0 HA GLN A 53 8.721 -7.549 -0.154 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.983 -6.163 -1.498 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.275 -7.827 -1.033 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.303 -7.603 -3.346 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.331 -8.604 -2.285 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.703 -5.068 -2.435 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.013 -4.683 -2.780 1.00 0.00 H new