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= -0.559 X(o=-0.56,f=-0.12) USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= 0.39 (180deg=0.0881) USER MOD Single : A 23 TYR OH : rot -150:sc= 0.428 USER MOD Single : A 25 HIS : no HD1:sc= -9.82! C(o=-9.8!,f=-6.9!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.368 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.58! C(o=-3.6!,f=-6.8!) USER MOD Single : A 33 ASN : amide:sc= -2.2! C(o=-2.2!,f=-3.6!) 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= -1.23 K(o=-1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.318 -3.111 6.581 1.00 0.00 N ATOM 130 CA GLN A 10 5.061 -3.570 5.227 1.00 0.00 C ATOM 131 C GLN A 10 4.949 -2.378 4.274 1.00 0.00 C ATOM 132 O GLN A 10 5.265 -2.493 3.091 1.00 0.00 O ATOM 133 CB GLN A 10 3.800 -4.436 5.171 1.00 0.00 C ATOM 134 CG GLN A 10 2.637 -3.759 5.898 1.00 0.00 C ATOM 135 CD GLN A 10 2.127 -4.630 7.048 1.00 0.00 C ATOM 136 OE1 GLN A 10 0.936 -4.772 7.272 1.00 0.00 O ATOM 137 NE2 GLN A 10 3.092 -5.204 7.761 1.00 0.00 N ATOM 0 HA GLN A 10 5.901 -4.187 4.909 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.526 -4.620 4.132 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.001 -5.407 5.624 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.959 -2.792 6.285 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.826 -3.567 5.195 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.070 -5.043 7.519 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.854 -5.806 8.550 1.00 0.00 H new ATOM 146 N CYS A 11 4.499 -1.260 4.826 1.00 0.00 N ATOM 147 CA CYS A 11 4.342 -0.048 4.041 1.00 0.00 C ATOM 148 C CYS A 11 5.350 0.986 4.546 1.00 0.00 C ATOM 149 O CYS A 11 5.002 2.148 4.752 1.00 0.00 O ATOM 150 CB CYS A 11 2.907 0.479 4.095 1.00 0.00 C ATOM 151 SG CYS A 11 1.655 -0.755 4.602 1.00 0.00 S ATOM 0 H CYS A 11 4.238 -1.169 5.808 1.00 0.00 H new ATOM 0 HA CYS A 11 4.540 -0.264 2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.869 1.320 4.788 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.639 0.864 3.111 1.00 0.00 H new ATOM 156 N ALA A 12 6.579 0.526 4.732 1.00 0.00 N ATOM 157 CA ALA A 12 7.639 1.397 5.210 1.00 0.00 C ATOM 158 C ALA A 12 8.651 1.625 4.086 1.00 0.00 C ATOM 159 O ALA A 12 9.859 1.581 4.314 1.00 0.00 O ATOM 160 CB ALA A 12 8.281 0.784 6.456 1.00 0.00 C ATOM 0 H ALA A 12 6.864 -0.438 4.560 1.00 0.00 H new ATOM 0 HA ALA A 12 7.237 2.369 5.495 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.076 1.438 6.815 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.527 0.669 7.235 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.698 -0.192 6.208 1.00 0.00 H new ATOM 166 N VAL A 13 8.121 1.865 2.895 1.00 0.00 N ATOM 167 CA VAL A 13 8.963 2.100 1.735 1.00 0.00 C ATOM 168 C VAL A 13 9.364 3.576 1.692 1.00 0.00 C ATOM 169 O VAL A 13 8.601 4.443 2.115 1.00 0.00 O ATOM 170 CB VAL A 13 8.244 1.639 0.465 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.227 1.006 -0.522 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.105 0.675 0.799 1.00 0.00 C ATOM 0 H VAL A 13 7.119 1.902 2.709 1.00 0.00 H new ATOM 0 HA VAL A 13 9.880 1.516 1.804 1.00 0.00 H new ATOM 0 HB VAL A 13 7.810 2.518 -0.012 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.691 0.687 -1.416 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.988 1.737 -0.797 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.704 0.143 -0.058 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.611 0.363 -0.121 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.507 -0.200 1.310 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.384 1.174 1.447 1.00 0.00 H new ATOM 182 N PRO A 14 10.592 3.823 1.163 1.00 0.00 N ATOM 183 CA PRO A 14 11.104 5.179 1.060 1.00 0.00 C ATOM 184 C PRO A 14 10.423 5.937 -0.081 1.00 0.00 C ATOM 185 O PRO A 14 10.777 7.078 -0.372 1.00 0.00 O ATOM 186 CB PRO A 14 12.602 5.020 0.856 1.00 0.00 C ATOM 187 CG PRO A 14 12.809 3.588 0.389 1.00 0.00 C ATOM 188 CD PRO A 14 11.523 2.821 0.652 1.00 0.00 C ATOM 0 HA PRO A 14 10.898 5.775 1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.973 5.730 0.116 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.145 5.211 1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.057 3.565 -0.672 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.642 3.130 0.921 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.145 2.357 -0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.680 2.021 1.375 1.00 0.00 H new ATOM 196 N ALA A 15 9.457 5.271 -0.697 1.00 0.00 N ATOM 197 CA ALA A 15 8.723 5.867 -1.800 1.00 0.00 C ATOM 198 C ALA A 15 9.494 5.641 -3.102 1.00 0.00 C ATOM 199 O ALA A 15 8.945 5.808 -4.190 1.00 0.00 O ATOM 200 CB ALA A 15 8.486 7.351 -1.513 1.00 0.00 C ATOM 0 H ALA A 15 9.166 4.324 -0.453 1.00 0.00 H new ATOM 0 HA ALA A 15 7.746 5.396 -1.910 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.935 7.798 -2.341 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.909 7.456 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.445 7.857 -1.399 1.00 0.00 H new ATOM 206 N LYS A 16 10.755 5.264 -2.948 1.00 0.00 N ATOM 207 CA LYS A 16 11.607 5.013 -4.098 1.00 0.00 C ATOM 208 C LYS A 16 11.621 3.513 -4.399 1.00 0.00 C ATOM 209 O LYS A 16 12.379 3.055 -5.253 1.00 0.00 O ATOM 210 CB LYS A 16 12.999 5.608 -3.873 1.00 0.00 C ATOM 211 CG LYS A 16 13.671 4.984 -2.649 1.00 0.00 C ATOM 212 CD LYS A 16 13.903 3.485 -2.855 1.00 0.00 C ATOM 213 CE LYS A 16 15.089 2.995 -2.022 1.00 0.00 C ATOM 214 NZ LYS A 16 15.013 1.530 -1.824 1.00 0.00 N ATOM 0 H LYS A 16 11.207 5.126 -2.044 1.00 0.00 H new ATOM 0 HA LYS A 16 11.211 5.512 -4.982 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.616 5.441 -4.756 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.920 6.687 -3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.623 5.480 -2.460 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.049 5.142 -1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.005 2.933 -2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.087 3.283 -3.910 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.023 3.252 -2.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.095 3.499 -1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.936 1.175 -1.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.291 1.313 -1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.759 1.071 -2.722 1.00 0.00 H new ATOM 228 N ASP A 17 10.774 2.790 -3.681 1.00 0.00 N ATOM 229 CA ASP A 17 10.679 1.351 -3.861 1.00 0.00 C ATOM 230 C ASP A 17 9.209 0.957 -4.017 1.00 0.00 C ATOM 231 O ASP A 17 8.858 -0.213 -3.871 1.00 0.00 O ATOM 232 CB ASP A 17 11.243 0.606 -2.650 1.00 0.00 C ATOM 233 CG ASP A 17 12.500 -0.221 -2.927 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.264 0.191 -3.826 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.668 -1.247 -2.234 1.00 0.00 O ATOM 0 H ASP A 17 10.147 3.174 -2.974 1.00 0.00 H new ATOM 0 HA ASP A 17 11.253 1.083 -4.748 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.469 1.332 -1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.471 -0.055 -2.257 1.00 0.00 H new ATOM 240 N ARG A 18 8.390 1.955 -4.311 1.00 0.00 N ATOM 241 CA ARG A 18 6.966 1.727 -4.488 1.00 0.00 C ATOM 242 C ARG A 18 6.699 1.052 -5.835 1.00 0.00 C ATOM 243 O ARG A 18 6.899 1.657 -6.887 1.00 0.00 O ATOM 244 CB ARG A 18 6.185 3.041 -4.421 1.00 0.00 C ATOM 245 CG ARG A 18 6.672 3.910 -3.260 1.00 0.00 C ATOM 246 CD ARG A 18 6.378 3.243 -1.914 1.00 0.00 C ATOM 247 NE ARG A 18 6.376 4.256 -0.836 1.00 0.00 N ATOM 248 CZ ARG A 18 5.518 5.284 -0.772 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.588 5.440 -1.723 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.591 6.155 0.243 1.00 0.00 N ATOM 0 H ARG A 18 8.685 2.924 -4.431 1.00 0.00 H new ATOM 0 HA ARG A 18 6.632 1.077 -3.679 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.299 3.584 -5.359 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.122 2.831 -4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.744 4.085 -3.357 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.185 4.884 -3.301 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.412 2.739 -1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.128 2.480 -1.706 1.00 0.00 H new ATOM 0 HE ARG A 18 7.071 4.167 -0.095 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.533 4.777 -2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.935 6.222 -1.674 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.299 6.036 0.967 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.938 6.937 0.292 1.00 0.00 H new ATOM 264 N VAL A 19 6.252 -0.193 -5.759 1.00 0.00 N ATOM 265 CA VAL A 19 5.956 -0.957 -6.959 1.00 0.00 C ATOM 266 C VAL A 19 4.600 -0.520 -7.515 1.00 0.00 C ATOM 267 O VAL A 19 4.212 -0.930 -8.608 1.00 0.00 O ATOM 268 CB VAL A 19 6.023 -2.455 -6.655 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.754 -3.282 -7.914 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.370 -2.828 -6.031 1.00 0.00 C ATOM 0 H VAL A 19 6.088 -0.692 -4.885 1.00 0.00 H new ATOM 0 HA VAL A 19 6.701 -0.762 -7.730 1.00 0.00 H new ATOM 0 HB VAL A 19 5.243 -2.685 -5.930 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.808 -4.343 -7.671 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.761 -3.047 -8.298 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.501 -3.045 -8.671 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.392 -3.898 -5.825 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.174 -2.576 -6.723 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.505 -2.276 -5.101 1.00 0.00 H new ATOM 280 N ASP A 20 3.916 0.307 -6.738 1.00 0.00 N ATOM 281 CA ASP A 20 2.611 0.804 -7.139 1.00 0.00 C ATOM 282 C ASP A 20 1.671 -0.379 -7.379 1.00 0.00 C ATOM 283 O ASP A 20 1.881 -1.166 -8.300 1.00 0.00 O ATOM 284 CB ASP A 20 2.703 1.606 -8.439 1.00 0.00 C ATOM 285 CG ASP A 20 1.370 1.835 -9.153 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.886 0.865 -9.776 1.00 0.00 O ATOM 287 OD2 ASP A 20 0.864 2.974 -9.060 1.00 0.00 O ATOM 0 H ASP A 20 4.241 0.645 -5.832 1.00 0.00 H new ATOM 0 HA ASP A 20 2.236 1.448 -6.343 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.152 2.575 -8.220 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.379 1.089 -9.120 1.00 0.00 H new ATOM 292 N CYS A 21 0.654 -0.466 -6.534 1.00 0.00 N ATOM 293 CA CYS A 21 -0.319 -1.540 -6.642 1.00 0.00 C ATOM 294 C CYS A 21 -1.332 -1.162 -7.724 1.00 0.00 C ATOM 295 O CYS A 21 -2.014 -2.028 -8.270 1.00 0.00 O ATOM 296 CB CYS A 21 -0.996 -1.827 -5.301 1.00 0.00 C ATOM 297 SG CYS A 21 -1.127 -3.602 -4.872 1.00 0.00 S ATOM 0 H CYS A 21 0.483 0.190 -5.772 1.00 0.00 H new ATOM 0 HA CYS A 21 0.185 -2.464 -6.924 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.441 -1.317 -4.513 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.997 -1.396 -5.316 1.00 0.00 H new ATOM 302 N GLY A 22 -1.399 0.132 -8.001 1.00 0.00 N ATOM 303 CA GLY A 22 -2.318 0.635 -9.008 1.00 0.00 C ATOM 304 C GLY A 22 -3.769 0.501 -8.542 1.00 0.00 C ATOM 305 O GLY A 22 -4.401 -0.532 -8.758 1.00 0.00 O ATOM 0 H GLY A 22 -0.832 0.847 -7.546 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.095 1.681 -9.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.179 0.086 -9.939 1.00 0.00 H new ATOM 309 N TYR A 23 -4.255 1.559 -7.911 1.00 0.00 N ATOM 310 CA TYR A 23 -5.619 1.573 -7.412 1.00 0.00 C ATOM 311 C TYR A 23 -6.288 2.922 -7.681 1.00 0.00 C ATOM 312 O TYR A 23 -5.630 3.961 -7.662 1.00 0.00 O ATOM 313 CB TYR A 23 -5.518 1.360 -5.900 1.00 0.00 C ATOM 314 CG TYR A 23 -5.485 -0.111 -5.480 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.626 -0.882 -5.575 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.314 -0.667 -5.006 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.595 -2.266 -5.179 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.283 -2.051 -4.610 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.425 -2.782 -4.717 1.00 0.00 C ATOM 320 OH TYR A 23 -5.395 -4.090 -4.343 1.00 0.00 O ATOM 0 H TYR A 23 -3.728 2.414 -7.734 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.215 0.804 -7.904 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.617 1.852 -5.533 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.366 1.846 -5.417 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.542 -0.447 -5.946 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.421 -0.064 -4.932 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.481 -2.880 -5.247 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.374 -2.498 -4.237 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.731 -4.212 -3.633 1.00 0.00 H new ATOM 330 N PRO A 24 -7.624 2.862 -7.933 1.00 0.00 N ATOM 331 CA PRO A 24 -8.389 4.066 -8.206 1.00 0.00 C ATOM 332 C PRO A 24 -8.632 4.864 -6.923 1.00 0.00 C ATOM 333 O PRO A 24 -7.959 5.862 -6.672 1.00 0.00 O ATOM 334 CB PRO A 24 -9.674 3.577 -8.853 1.00 0.00 C ATOM 335 CG PRO A 24 -9.786 2.104 -8.498 1.00 0.00 C ATOM 336 CD PRO A 24 -8.437 1.650 -7.964 1.00 0.00 C ATOM 0 HA PRO A 24 -7.864 4.757 -8.866 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.534 4.134 -8.482 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.645 3.717 -9.934 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.564 1.949 -7.751 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.066 1.520 -9.375 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.532 1.211 -6.971 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.992 0.891 -8.607 1.00 0.00 H new ATOM 344 N HIS A 25 -9.596 4.394 -6.145 1.00 0.00 N ATOM 345 CA HIS A 25 -9.936 5.051 -4.894 1.00 0.00 C ATOM 346 C HIS A 25 -9.028 4.531 -3.778 1.00 0.00 C ATOM 347 O HIS A 25 -9.407 3.627 -3.035 1.00 0.00 O ATOM 348 CB HIS A 25 -11.423 4.879 -4.578 1.00 0.00 C ATOM 349 CG HIS A 25 -11.801 3.484 -4.140 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.993 3.196 -3.500 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.132 2.301 -4.258 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.030 1.896 -3.248 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.875 1.343 -3.718 1.00 0.00 N ATOM 0 H HIS A 25 -10.153 3.566 -6.357 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.765 6.124 -4.983 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.701 5.583 -3.793 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.004 5.141 -5.462 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.162 2.167 -4.714 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.833 1.367 -2.757 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.624 0.356 -3.663 1.00 0.00 H new ATOM 362 N VAL A 26 -7.846 5.124 -3.696 1.00 0.00 N ATOM 363 CA VAL A 26 -6.881 4.732 -2.683 1.00 0.00 C ATOM 364 C VAL A 26 -7.036 5.638 -1.460 1.00 0.00 C ATOM 365 O VAL A 26 -7.221 6.846 -1.597 1.00 0.00 O ATOM 366 CB VAL A 26 -5.468 4.756 -3.270 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.301 3.677 -4.342 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.129 6.140 -3.827 1.00 0.00 C ATOM 0 H VAL A 26 -7.535 5.873 -4.315 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.065 3.709 -2.355 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.767 4.539 -2.464 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.288 3.716 -4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.480 2.696 -3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.016 3.849 -5.146 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.120 6.130 -4.238 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.838 6.400 -4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.187 6.878 -3.027 1.00 0.00 H new ATOM 378 N THR A 27 -6.954 5.019 -0.291 1.00 0.00 N ATOM 379 CA THR A 27 -7.083 5.754 0.955 1.00 0.00 C ATOM 380 C THR A 27 -6.322 5.042 2.076 1.00 0.00 C ATOM 381 O THR A 27 -5.860 3.916 1.899 1.00 0.00 O ATOM 382 CB THR A 27 -8.574 5.929 1.249 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.936 4.730 1.930 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.428 5.909 -0.020 1.00 0.00 C ATOM 0 H THR A 27 -6.800 4.017 -0.181 1.00 0.00 H new ATOM 0 HA THR A 27 -6.634 6.744 0.878 1.00 0.00 H new ATOM 0 HB THR A 27 -8.732 6.869 1.777 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.839 4.823 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.477 6.037 0.246 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.119 6.720 -0.679 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.297 4.956 -0.532 1.00 0.00 H new ATOM 392 N PRO A 28 -6.212 5.747 3.234 1.00 0.00 N ATOM 393 CA PRO A 28 -5.515 5.194 4.383 1.00 0.00 C ATOM 394 C PRO A 28 -6.361 4.123 5.074 1.00 0.00 C ATOM 395 O PRO A 28 -6.409 4.062 6.302 1.00 0.00 O ATOM 396 CB PRO A 28 -5.222 6.388 5.277 1.00 0.00 C ATOM 397 CG PRO A 28 -6.167 7.489 4.824 1.00 0.00 C ATOM 398 CD PRO A 28 -6.747 7.083 3.479 1.00 0.00 C ATOM 0 HA PRO A 28 -4.592 4.682 4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.385 6.140 6.326 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.182 6.702 5.182 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.963 7.633 5.555 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.636 8.437 4.740 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.837 7.075 3.504 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.451 7.778 2.694 1.00 0.00 H new ATOM 406 N LYS A 29 -7.007 3.305 4.256 1.00 0.00 N ATOM 407 CA LYS A 29 -7.848 2.239 4.773 1.00 0.00 C ATOM 408 C LYS A 29 -8.434 1.445 3.604 1.00 0.00 C ATOM 409 O LYS A 29 -8.407 0.215 3.609 1.00 0.00 O ATOM 410 CB LYS A 29 -8.905 2.805 5.724 1.00 0.00 C ATOM 411 CG LYS A 29 -9.303 1.771 6.779 1.00 0.00 C ATOM 412 CD LYS A 29 -10.746 1.307 6.576 1.00 0.00 C ATOM 413 CE LYS A 29 -11.085 0.142 7.508 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.551 -0.026 7.617 1.00 0.00 N ATOM 0 H LYS A 29 -6.965 3.359 3.238 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.258 1.542 5.368 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.518 3.699 6.213 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.785 3.108 5.157 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.631 0.914 6.725 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.192 2.201 7.774 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.428 2.137 6.763 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.891 1.002 5.540 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.635 -0.776 7.130 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.660 0.323 8.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.763 -0.821 8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.973 0.845 7.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.949 -0.220 6.676 1.00 0.00 H new ATOM 428 N GLU A 30 -8.951 2.181 2.631 1.00 0.00 N ATOM 429 CA GLU A 30 -9.543 1.561 1.458 1.00 0.00 C ATOM 430 C GLU A 30 -8.456 0.931 0.584 1.00 0.00 C ATOM 431 O GLU A 30 -8.622 -0.181 0.086 1.00 0.00 O ATOM 432 CB GLU A 30 -10.370 2.572 0.661 1.00 0.00 C ATOM 433 CG GLU A 30 -10.970 1.926 -0.589 1.00 0.00 C ATOM 434 CD GLU A 30 -12.499 1.987 -0.557 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.028 3.091 -0.806 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.103 0.927 -0.284 1.00 0.00 O ATOM 0 H GLU A 30 -8.972 3.201 2.631 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.217 0.772 1.790 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.168 2.969 1.288 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.742 3.415 0.373 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.601 2.435 -1.479 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.645 0.888 -0.658 1.00 0.00 H new ATOM 443 N CYS A 31 -7.368 1.670 0.426 1.00 0.00 N ATOM 444 CA CYS A 31 -6.254 1.198 -0.379 1.00 0.00 C ATOM 445 C CYS A 31 -5.623 -0.002 0.331 1.00 0.00 C ATOM 446 O CYS A 31 -5.091 -0.902 -0.317 1.00 0.00 O ATOM 447 CB CYS A 31 -5.234 2.308 -0.639 1.00 0.00 C ATOM 448 SG CYS A 31 -3.531 1.724 -0.969 1.00 0.00 S ATOM 0 H CYS A 31 -7.234 2.592 0.841 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.616 0.890 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.571 2.900 -1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.214 2.973 0.224 1.00 0.00 H new ATOM 453 N ASN A 32 -5.703 0.024 1.653 1.00 0.00 N ATOM 454 CA ASN A 32 -5.147 -1.050 2.458 1.00 0.00 C ATOM 455 C ASN A 32 -6.234 -2.091 2.733 1.00 0.00 C ATOM 456 O ASN A 32 -5.998 -3.067 3.444 1.00 0.00 O ATOM 457 CB ASN A 32 -4.643 -0.526 3.804 1.00 0.00 C ATOM 458 CG ASN A 32 -5.559 -0.974 4.944 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.687 -0.530 5.079 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.012 -1.875 5.755 1.00 0.00 N ATOM 0 H ASN A 32 -6.145 0.772 2.187 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.315 -1.488 1.907 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.630 -0.887 3.983 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.593 0.563 3.779 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.543 -2.237 6.548 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.062 -2.205 5.584 1.00 0.00 H new ATOM 467 N ASN A 33 -7.401 -1.848 2.155 1.00 0.00 N ATOM 468 CA ASN A 33 -8.525 -2.752 2.329 1.00 0.00 C ATOM 469 C ASN A 33 -8.698 -3.594 1.063 1.00 0.00 C ATOM 470 O ASN A 33 -8.995 -4.785 1.141 1.00 0.00 O ATOM 471 CB ASN A 33 -9.824 -1.978 2.563 1.00 0.00 C ATOM 472 CG ASN A 33 -11.029 -2.920 2.576 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.915 -4.118 2.380 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.188 -2.313 2.816 1.00 0.00 N ATOM 0 H ASN A 33 -7.593 -1.038 1.566 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.320 -3.382 3.195 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.767 -1.442 3.511 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.951 -1.230 1.781 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.051 -2.855 2.844 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.213 -1.305 2.972 1.00 0.00 H new ATOM 481 N ARG A 34 -8.504 -2.941 -0.073 1.00 0.00 N ATOM 482 CA ARG A 34 -8.635 -3.615 -1.354 1.00 0.00 C ATOM 483 C ARG A 34 -7.650 -4.782 -1.443 1.00 0.00 C ATOM 484 O ARG A 34 -7.929 -5.785 -2.098 1.00 0.00 O ATOM 485 CB ARG A 34 -8.377 -2.649 -2.513 1.00 0.00 C ATOM 486 CG ARG A 34 -9.307 -2.945 -3.691 1.00 0.00 C ATOM 487 CD ARG A 34 -9.058 -4.349 -4.247 1.00 0.00 C ATOM 488 NE ARG A 34 -9.354 -4.379 -5.696 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.322 -5.489 -6.447 1.00 0.00 C ATOM 490 NH1 ARG A 34 -9.008 -6.666 -5.889 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.605 -5.422 -7.755 1.00 0.00 N ATOM 0 H ARG A 34 -8.257 -1.953 -0.134 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.656 -3.990 -1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.526 -1.623 -2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.339 -2.731 -2.835 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.345 -2.856 -3.371 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.151 -2.206 -4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -8.022 -4.640 -4.073 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.684 -5.072 -3.724 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.598 -3.500 -6.152 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.793 -6.717 -4.893 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.984 -7.511 -6.460 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.845 -4.526 -8.180 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.581 -6.267 -8.326 1.00 0.00 H new ATOM 505 N GLY A 35 -6.519 -4.613 -0.775 1.00 0.00 N ATOM 506 CA GLY A 35 -5.491 -5.640 -0.770 1.00 0.00 C ATOM 507 C GLY A 35 -4.134 -5.060 -1.174 1.00 0.00 C ATOM 508 O GLY A 35 -3.658 -5.302 -2.282 1.00 0.00 O ATOM 0 H GLY A 35 -6.291 -3.780 -0.233 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.420 -6.083 0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.768 -6.440 -1.457 1.00 0.00 H new ATOM 512 N CYS A 36 -3.551 -4.306 -0.254 1.00 0.00 N ATOM 513 CA CYS A 36 -2.258 -3.690 -0.502 1.00 0.00 C ATOM 514 C CYS A 36 -1.977 -2.695 0.626 1.00 0.00 C ATOM 515 O CYS A 36 -2.575 -2.780 1.697 1.00 0.00 O ATOM 516 CB CYS A 36 -2.203 -3.024 -1.878 1.00 0.00 C ATOM 517 SG CYS A 36 -0.875 -3.639 -2.976 1.00 0.00 S ATOM 0 H CYS A 36 -3.949 -4.108 0.664 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.483 -4.456 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.162 -3.169 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.074 -1.950 -1.741 1.00 0.00 H new ATOM 522 N CYS A 37 -1.067 -1.774 0.346 1.00 0.00 N ATOM 523 CA CYS A 37 -0.699 -0.763 1.323 1.00 0.00 C ATOM 524 C CYS A 37 -1.019 0.613 0.735 1.00 0.00 C ATOM 525 O CYS A 37 -1.044 0.780 -0.483 1.00 0.00 O ATOM 526 CB CYS A 37 0.770 -0.881 1.733 1.00 0.00 C ATOM 527 SG CYS A 37 1.079 -1.961 3.178 1.00 0.00 S ATOM 0 H CYS A 37 -0.573 -1.706 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.276 -0.909 2.236 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.340 -1.261 0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.152 0.116 1.954 1.00 0.00 H new ATOM 532 N PHE A 38 -1.254 1.562 1.628 1.00 0.00 N ATOM 533 CA PHE A 38 -1.571 2.918 1.213 1.00 0.00 C ATOM 534 C PHE A 38 -0.517 3.906 1.716 1.00 0.00 C ATOM 535 O PHE A 38 0.372 3.535 2.481 1.00 0.00 O ATOM 536 CB PHE A 38 -2.923 3.272 1.835 1.00 0.00 C ATOM 537 CG PHE A 38 -3.330 4.736 1.649 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.913 5.137 0.488 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.108 5.635 2.645 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.290 6.495 0.316 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.485 6.993 2.473 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.068 7.394 1.312 1.00 0.00 C ATOM 0 H PHE A 38 -1.231 1.419 2.638 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.596 2.978 0.125 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.691 2.634 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.891 3.047 2.901 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.089 4.423 -0.303 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.645 5.316 3.567 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.753 6.814 -0.606 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.309 7.707 3.264 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.355 8.427 1.181 1.00 0.00 H new ATOM 552 N ASP A 39 -0.651 5.146 1.267 1.00 0.00 N ATOM 553 CA ASP A 39 0.278 6.190 1.663 1.00 0.00 C ATOM 554 C ASP A 39 -0.121 7.504 0.989 1.00 0.00 C ATOM 555 O ASP A 39 -0.611 7.504 -0.139 1.00 0.00 O ATOM 556 CB ASP A 39 1.705 5.851 1.228 1.00 0.00 C ATOM 557 CG ASP A 39 2.740 6.946 1.493 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.910 7.796 0.593 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.338 6.908 2.590 1.00 0.00 O ATOM 0 H ASP A 39 -1.389 5.451 0.633 1.00 0.00 H new ATOM 0 HA ASP A 39 0.243 6.279 2.749 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.019 4.943 1.742 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.700 5.627 0.161 1.00 0.00 H new ATOM 564 N SER A 40 0.102 8.593 1.710 1.00 0.00 N ATOM 565 CA SER A 40 -0.229 9.912 1.197 1.00 0.00 C ATOM 566 C SER A 40 0.869 10.910 1.571 1.00 0.00 C ATOM 567 O SER A 40 0.663 12.120 1.500 1.00 0.00 O ATOM 568 CB SER A 40 -1.582 10.387 1.729 1.00 0.00 C ATOM 569 OG SER A 40 -1.560 10.586 3.140 1.00 0.00 O ATOM 0 H SER A 40 0.508 8.589 2.646 1.00 0.00 H new ATOM 0 HA SER A 40 -0.299 9.849 0.111 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.859 11.319 1.236 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.348 9.653 1.478 1.00 0.00 H new ATOM 0 HG SER A 40 -2.441 10.891 3.441 1.00 0.00 H new ATOM 575 N ARG A 41 2.012 10.365 1.962 1.00 0.00 N ATOM 576 CA ARG A 41 3.142 11.192 2.348 1.00 0.00 C ATOM 577 C ARG A 41 3.598 12.052 1.167 1.00 0.00 C ATOM 578 O ARG A 41 4.028 13.189 1.353 1.00 0.00 O ATOM 579 CB ARG A 41 4.315 10.334 2.827 1.00 0.00 C ATOM 580 CG ARG A 41 5.078 11.030 3.956 1.00 0.00 C ATOM 581 CD ARG A 41 6.376 11.653 3.436 1.00 0.00 C ATOM 582 NE ARG A 41 7.273 11.971 4.569 1.00 0.00 N ATOM 583 CZ ARG A 41 8.314 12.811 4.490 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.596 13.422 3.331 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.075 13.040 5.570 1.00 0.00 N ATOM 0 H ARG A 41 2.179 9.360 2.020 1.00 0.00 H new ATOM 0 HA ARG A 41 2.818 11.834 3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.946 9.369 3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.990 10.137 1.994 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.452 11.803 4.401 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.305 10.312 4.744 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.871 10.964 2.751 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.154 12.559 2.872 1.00 0.00 H new ATOM 0 HE ARG A 41 7.087 11.523 5.466 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.018 13.248 2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.388 14.061 3.271 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.862 12.575 6.452 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.867 13.679 5.509 1.00 0.00 H new ATOM 599 N ILE A 42 3.488 11.476 -0.021 1.00 0.00 N ATOM 600 CA ILE A 42 3.883 12.175 -1.231 1.00 0.00 C ATOM 601 C ILE A 42 3.119 11.595 -2.423 1.00 0.00 C ATOM 602 O ILE A 42 3.048 10.378 -2.587 1.00 0.00 O ATOM 603 CB ILE A 42 5.403 12.139 -1.399 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.012 10.964 -0.630 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.031 13.475 -0.996 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.523 9.628 -1.193 1.00 0.00 C ATOM 0 H ILE A 42 3.131 10.532 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 42 3.618 13.230 -1.165 1.00 0.00 H new ATOM 0 HB ILE A 42 5.627 11.984 -2.454 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.099 11.011 -0.688 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.746 11.038 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.112 13.422 -1.125 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.629 14.270 -1.624 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.800 13.685 0.048 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.971 8.810 -0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.437 9.574 -1.111 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.812 9.547 -2.241 1.00 0.00 H new ATOM 618 N PRO A 43 2.551 12.517 -3.246 1.00 0.00 N ATOM 619 CA PRO A 43 1.794 12.110 -4.418 1.00 0.00 C ATOM 620 C PRO A 43 2.727 11.637 -5.535 1.00 0.00 C ATOM 621 O PRO A 43 2.415 10.682 -6.246 1.00 0.00 O ATOM 622 CB PRO A 43 0.978 13.333 -4.803 1.00 0.00 C ATOM 623 CG PRO A 43 1.650 14.514 -4.123 1.00 0.00 C ATOM 624 CD PRO A 43 2.614 13.967 -3.083 1.00 0.00 C ATOM 0 HA PRO A 43 1.142 11.258 -4.224 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.959 13.465 -5.885 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.057 13.231 -4.476 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.182 15.123 -4.854 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.906 15.158 -3.653 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.625 14.340 -3.245 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.322 14.265 -2.076 1.00 0.00 H new ATOM 632 N GLY A 44 3.852 12.326 -5.654 1.00 0.00 N ATOM 633 CA GLY A 44 4.832 11.987 -6.673 1.00 0.00 C ATOM 634 C GLY A 44 4.958 10.471 -6.830 1.00 0.00 C ATOM 635 O GLY A 44 5.184 9.974 -7.932 1.00 0.00 O ATOM 0 H GLY A 44 4.107 13.117 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.541 12.432 -7.625 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.800 12.410 -6.406 1.00 0.00 H new ATOM 639 N VAL A 45 4.808 9.778 -5.711 1.00 0.00 N ATOM 640 CA VAL A 45 4.903 8.328 -5.710 1.00 0.00 C ATOM 641 C VAL A 45 3.495 7.729 -5.697 1.00 0.00 C ATOM 642 O VAL A 45 2.515 8.443 -5.491 1.00 0.00 O ATOM 643 CB VAL A 45 5.762 7.860 -4.534 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.873 8.868 -4.231 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.903 7.603 -3.295 1.00 0.00 C ATOM 0 H VAL A 45 4.621 10.194 -4.798 1.00 0.00 H new ATOM 0 HA VAL A 45 5.398 7.978 -6.616 1.00 0.00 H new ATOM 0 HB VAL A 45 6.232 6.918 -4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.469 8.511 -3.391 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.512 8.980 -5.107 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.431 9.832 -3.979 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.539 7.271 -2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.392 8.522 -3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.166 6.832 -3.517 1.00 0.00 H new ATOM 655 N PRO A 46 3.438 6.389 -5.926 1.00 0.00 N ATOM 656 CA PRO A 46 2.167 5.686 -5.943 1.00 0.00 C ATOM 657 C PRO A 46 1.623 5.502 -4.524 1.00 0.00 C ATOM 658 O PRO A 46 1.906 4.497 -3.873 1.00 0.00 O ATOM 659 CB PRO A 46 2.455 4.369 -6.644 1.00 0.00 C ATOM 660 CG PRO A 46 3.962 4.183 -6.580 1.00 0.00 C ATOM 661 CD PRO A 46 4.578 5.512 -6.174 1.00 0.00 C ATOM 0 HA PRO A 46 1.388 6.239 -6.468 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.939 3.544 -6.153 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.108 4.392 -7.677 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.221 3.406 -5.860 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.349 3.863 -7.547 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.197 5.406 -5.283 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.219 5.909 -6.962 1.00 0.00 H new ATOM 669 N TRP A 47 0.854 6.488 -4.087 1.00 0.00 N ATOM 670 CA TRP A 47 0.268 6.447 -2.758 1.00 0.00 C ATOM 671 C TRP A 47 0.065 4.980 -2.376 1.00 0.00 C ATOM 672 O TRP A 47 0.575 4.524 -1.353 1.00 0.00 O ATOM 673 CB TRP A 47 -1.024 7.264 -2.702 1.00 0.00 C ATOM 674 CG TRP A 47 -0.810 8.749 -2.401 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.279 9.491 -2.646 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.757 9.647 -1.786 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.103 10.797 -2.235 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.174 10.894 -1.696 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.064 9.413 -1.322 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.824 12.006 -1.145 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.699 10.533 -0.774 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.126 11.796 -0.676 1.00 0.00 C ATOM 0 H TRP A 47 0.623 7.320 -4.630 1.00 0.00 H new ATOM 0 HA TRP A 47 0.934 6.908 -2.029 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.544 7.168 -3.655 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.677 6.840 -1.939 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.180 9.115 -3.107 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.785 11.552 -2.313 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.540 8.445 -1.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.346 12.973 -1.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.705 10.408 -0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.683 12.612 -0.240 1.00 0.00 H new ATOM 693 N CYS A 48 -0.682 4.280 -3.217 1.00 0.00 N ATOM 694 CA CYS A 48 -0.959 2.873 -2.981 1.00 0.00 C ATOM 695 C CYS A 48 0.137 2.047 -3.657 1.00 0.00 C ATOM 696 O CYS A 48 0.287 2.088 -4.877 1.00 0.00 O ATOM 697 CB CYS A 48 -2.354 2.481 -3.472 1.00 0.00 C ATOM 698 SG CYS A 48 -3.086 1.033 -2.626 1.00 0.00 S ATOM 0 H CYS A 48 -1.104 4.661 -4.064 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.953 2.674 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.021 3.334 -3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.302 2.272 -4.541 1.00 0.00 H new ATOM 703 N PHE A 49 0.875 1.317 -2.834 1.00 0.00 N ATOM 704 CA PHE A 49 1.953 0.482 -3.337 1.00 0.00 C ATOM 705 C PHE A 49 1.987 -0.866 -2.614 1.00 0.00 C ATOM 706 O PHE A 49 1.356 -1.030 -1.571 1.00 0.00 O ATOM 707 CB PHE A 49 3.261 1.227 -3.063 1.00 0.00 C ATOM 708 CG PHE A 49 3.370 1.792 -1.645 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.571 0.954 -0.593 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.267 3.132 -1.437 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.673 1.478 0.723 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.368 3.656 -0.121 1.00 0.00 C ATOM 713 CZ PHE A 49 3.569 2.818 0.931 1.00 0.00 C ATOM 0 H PHE A 49 0.748 1.286 -1.822 1.00 0.00 H new ATOM 0 HA PHE A 49 1.809 0.290 -4.400 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.097 0.550 -3.238 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.358 2.045 -3.777 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.653 -0.110 -0.758 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.108 3.798 -2.273 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.833 0.813 1.558 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.285 4.720 0.044 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.646 3.217 1.932 1.00 0.00 H new ATOM 723 N LYS A 50 2.730 -1.795 -3.196 1.00 0.00 N ATOM 724 CA LYS A 50 2.854 -3.123 -2.620 1.00 0.00 C ATOM 725 C LYS A 50 3.647 -3.036 -1.314 1.00 0.00 C ATOM 726 O LYS A 50 4.306 -2.032 -1.050 1.00 0.00 O ATOM 727 CB LYS A 50 3.452 -4.096 -3.639 1.00 0.00 C ATOM 728 CG LYS A 50 2.770 -3.951 -5.001 1.00 0.00 C ATOM 729 CD LYS A 50 3.134 -5.117 -5.923 1.00 0.00 C ATOM 730 CE LYS A 50 2.209 -6.312 -5.688 1.00 0.00 C ATOM 731 NZ LYS A 50 2.129 -7.153 -6.903 1.00 0.00 N ATOM 0 H LYS A 50 3.252 -1.655 -4.061 1.00 0.00 H new ATOM 0 HA LYS A 50 1.871 -3.523 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.521 -3.909 -3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.340 -5.119 -3.279 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.689 -3.912 -4.868 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.069 -3.010 -5.463 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.065 -4.798 -6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.168 -5.414 -5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.578 -6.906 -4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.214 -5.961 -5.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.497 -7.960 -6.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.756 -6.588 -7.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.078 -7.503 -7.146 1.00 0.00 H new ATOM 745 N PRO A 51 3.555 -4.130 -0.512 1.00 0.00 N ATOM 746 CA PRO A 51 4.256 -4.187 0.760 1.00 0.00 C ATOM 747 C PRO A 51 5.753 -4.423 0.551 1.00 0.00 C ATOM 748 O PRO A 51 6.148 -5.392 -0.097 1.00 0.00 O ATOM 749 CB PRO A 51 3.580 -5.308 1.532 1.00 0.00 C ATOM 750 CG PRO A 51 2.841 -6.141 0.497 1.00 0.00 C ATOM 751 CD PRO A 51 2.785 -5.338 -0.793 1.00 0.00 C ATOM 0 HA PRO A 51 4.199 -3.250 1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.313 -5.911 2.067 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.891 -4.909 2.277 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.353 -7.090 0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.835 -6.377 0.844 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.214 -5.896 -1.626 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.757 -5.098 -1.066 1.00 0.00 H new ATOM 759 N LEU A 52 6.546 -3.522 1.111 1.00 0.00 N ATOM 760 CA LEU A 52 7.991 -3.620 0.994 1.00 0.00 C ATOM 761 C LEU A 52 8.399 -5.094 0.988 1.00 0.00 C ATOM 762 O LEU A 52 7.869 -5.892 1.761 1.00 0.00 O ATOM 763 CB LEU A 52 8.674 -2.797 2.089 1.00 0.00 C ATOM 764 CG LEU A 52 10.187 -2.984 2.222 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.790 -1.925 3.148 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.526 -4.404 2.678 1.00 0.00 C ATOM 0 H LEU A 52 6.215 -2.720 1.647 1.00 0.00 H new ATOM 0 HA LEU A 52 8.327 -3.192 0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.473 -1.742 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.212 -3.045 3.044 1.00 0.00 H new ATOM 0 HG LEU A 52 10.636 -2.846 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.866 -2.080 3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.595 -0.933 2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.339 -2.007 4.137 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.607 -4.510 2.764 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.064 -4.595 3.647 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.148 -5.120 1.948 1.00 0.00 H new ATOM 778 N GLN A 53 9.336 -5.412 0.108 1.00 0.00 N ATOM 779 CA GLN A 53 9.821 -6.777 -0.009 1.00 0.00 C ATOM 780 C GLN A 53 10.474 -7.223 1.302 1.00 0.00 C ATOM 781 O GLN A 53 11.698 -7.226 1.420 1.00 0.00 O ATOM 782 CB GLN A 53 10.795 -6.915 -1.181 1.00 0.00 C ATOM 783 CG GLN A 53 10.095 -7.498 -2.410 1.00 0.00 C ATOM 784 CD GLN A 53 9.806 -6.408 -3.445 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.209 -6.485 -4.594 1.00 0.00 O ATOM 786 NE2 GLN A 53 9.087 -5.393 -2.974 1.00 0.00 N ATOM 0 H GLN A 53 9.773 -4.748 -0.531 1.00 0.00 H new ATOM 0 HA GLN A 53 8.970 -7.428 -0.208 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.215 -5.940 -1.426 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.627 -7.557 -0.893 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.720 -8.272 -2.856 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.162 -7.976 -2.109 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.782 -5.392 -2.001 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.841 -4.615 -3.586 1.00 0.00 H new