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= -6.5! C(o=-6.5!,f=-19!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 60:sc= 0.0297 USER MOD Single : A 25 HIS : no HD1:sc= -3.15! K(o=-3.2!,f=-1.4) USER MOD Single : A 27 THR OG1 : rot 138:sc= -3.41! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -6.82! C(o=-6.8!,f=-16!) USER MOD Single : A 33 ASN : amide:sc= -1.13 K(o=-1.1,f=-2.6!) 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= -1.42 K(o=-1.4,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.475 -3.076 6.627 1.00 0.00 N ATOM 130 CA GLN A 10 5.422 -3.539 5.251 1.00 0.00 C ATOM 131 C GLN A 10 5.265 -2.352 4.298 1.00 0.00 C ATOM 132 O GLN A 10 5.693 -2.415 3.146 1.00 0.00 O ATOM 133 CB GLN A 10 4.293 -4.552 5.056 1.00 0.00 C ATOM 134 CG GLN A 10 2.931 -3.855 5.025 1.00 0.00 C ATOM 135 CD GLN A 10 2.635 -3.171 6.361 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.183 -2.132 6.691 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.740 -3.810 7.110 1.00 0.00 N ATOM 0 HA GLN A 10 6.361 -4.043 5.021 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.447 -5.099 4.126 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.313 -5.284 5.863 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.914 -3.117 4.223 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.151 -4.583 4.804 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.319 -4.676 6.774 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.475 -3.434 8.020 1.00 0.00 H new ATOM 146 N CYS A 11 4.650 -1.297 4.814 1.00 0.00 N ATOM 147 CA CYS A 11 4.431 -0.098 4.023 1.00 0.00 C ATOM 148 C CYS A 11 5.408 0.978 4.502 1.00 0.00 C ATOM 149 O CYS A 11 5.044 2.147 4.613 1.00 0.00 O ATOM 150 CB CYS A 11 2.978 0.374 4.103 1.00 0.00 C ATOM 151 SG CYS A 11 1.783 -0.906 4.631 1.00 0.00 S ATOM 0 H CYS A 11 4.297 -1.248 5.770 1.00 0.00 H new ATOM 0 HA CYS A 11 4.617 -0.314 2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.921 1.213 4.797 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.678 0.749 3.124 1.00 0.00 H new ATOM 156 N ALA A 12 6.630 0.544 4.773 1.00 0.00 N ATOM 157 CA ALA A 12 7.662 1.456 5.238 1.00 0.00 C ATOM 158 C ALA A 12 8.664 1.703 4.108 1.00 0.00 C ATOM 159 O ALA A 12 9.871 1.748 4.343 1.00 0.00 O ATOM 160 CB ALA A 12 8.326 0.880 6.490 1.00 0.00 C ATOM 0 H ALA A 12 6.929 -0.427 4.680 1.00 0.00 H new ATOM 0 HA ALA A 12 7.229 2.418 5.512 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.100 1.564 6.839 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.578 0.750 7.272 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.774 -0.085 6.253 1.00 0.00 H new ATOM 166 N VAL A 13 8.128 1.855 2.906 1.00 0.00 N ATOM 167 CA VAL A 13 8.960 2.096 1.740 1.00 0.00 C ATOM 168 C VAL A 13 9.341 3.577 1.688 1.00 0.00 C ATOM 169 O VAL A 13 8.565 4.437 2.103 1.00 0.00 O ATOM 170 CB VAL A 13 8.241 1.620 0.477 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.225 0.982 -0.507 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.107 0.652 0.823 1.00 0.00 C ATOM 0 H VAL A 13 7.127 1.816 2.715 1.00 0.00 H new ATOM 0 HA VAL A 13 9.885 1.524 1.807 1.00 0.00 H new ATOM 0 HB VAL A 13 7.801 2.492 -0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.688 0.652 -1.396 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.982 1.713 -0.791 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.707 0.125 -0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.612 0.329 -0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.515 -0.216 1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.385 1.153 1.468 1.00 0.00 H new ATOM 182 N PRO A 14 10.568 3.837 1.162 1.00 0.00 N ATOM 183 CA PRO A 14 11.062 5.199 1.050 1.00 0.00 C ATOM 184 C PRO A 14 10.373 5.939 -0.098 1.00 0.00 C ATOM 185 O PRO A 14 10.677 7.102 -0.363 1.00 0.00 O ATOM 186 CB PRO A 14 12.562 5.058 0.852 1.00 0.00 C ATOM 187 CG PRO A 14 12.790 3.627 0.396 1.00 0.00 C ATOM 188 CD PRO A 14 11.514 2.844 0.660 1.00 0.00 C ATOM 0 HA PRO A 14 10.846 5.800 1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.926 5.767 0.109 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.099 5.263 1.778 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.042 3.600 -0.664 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.628 3.184 0.934 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.145 2.370 -0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.680 2.051 1.389 1.00 0.00 H new ATOM 196 N ALA A 15 9.459 5.236 -0.750 1.00 0.00 N ATOM 197 CA ALA A 15 8.726 5.812 -1.864 1.00 0.00 C ATOM 198 C ALA A 15 9.488 5.544 -3.164 1.00 0.00 C ATOM 199 O ALA A 15 8.916 5.623 -4.250 1.00 0.00 O ATOM 200 CB ALA A 15 8.506 7.305 -1.614 1.00 0.00 C ATOM 0 H ALA A 15 9.209 4.272 -0.528 1.00 0.00 H new ATOM 0 HA ALA A 15 7.743 5.349 -1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.956 7.737 -2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.935 7.440 -0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.470 7.804 -1.518 1.00 0.00 H new ATOM 206 N LYS A 16 10.766 5.233 -3.010 1.00 0.00 N ATOM 207 CA LYS A 16 11.612 4.953 -4.157 1.00 0.00 C ATOM 208 C LYS A 16 11.633 3.445 -4.415 1.00 0.00 C ATOM 209 O LYS A 16 12.418 2.962 -5.229 1.00 0.00 O ATOM 210 CB LYS A 16 13.002 5.562 -3.960 1.00 0.00 C ATOM 211 CG LYS A 16 13.679 4.990 -2.713 1.00 0.00 C ATOM 212 CD LYS A 16 13.921 3.486 -2.862 1.00 0.00 C ATOM 213 CE LYS A 16 15.094 3.031 -1.992 1.00 0.00 C ATOM 214 NZ LYS A 16 16.181 2.482 -2.834 1.00 0.00 N ATOM 0 H LYS A 16 11.237 5.169 -2.107 1.00 0.00 H new ATOM 0 HA LYS A 16 11.207 5.424 -5.052 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.618 5.362 -4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.919 6.645 -3.869 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.628 5.500 -2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.056 5.177 -1.838 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.021 2.940 -2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.124 3.248 -3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.468 3.871 -1.407 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.757 2.274 -1.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.970 2.178 -2.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.825 1.667 -3.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.514 3.215 -3.493 1.00 0.00 H new ATOM 228 N ASP A 17 10.760 2.744 -3.706 1.00 0.00 N ATOM 229 CA ASP A 17 10.668 1.301 -3.848 1.00 0.00 C ATOM 230 C ASP A 17 9.199 0.900 -3.991 1.00 0.00 C ATOM 231 O ASP A 17 8.851 -0.267 -3.817 1.00 0.00 O ATOM 232 CB ASP A 17 11.236 0.589 -2.619 1.00 0.00 C ATOM 233 CG ASP A 17 12.489 -0.249 -2.878 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.585 0.352 -2.876 1.00 0.00 O ATOM 235 OD2 ASP A 17 12.323 -1.473 -3.072 1.00 0.00 O ATOM 0 H ASP A 17 10.110 3.149 -3.032 1.00 0.00 H new ATOM 0 HA ASP A 17 11.241 1.011 -4.729 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.468 1.336 -1.860 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.464 -0.059 -2.204 1.00 0.00 H new ATOM 240 N ARG A 18 8.376 1.889 -4.305 1.00 0.00 N ATOM 241 CA ARG A 18 6.952 1.654 -4.473 1.00 0.00 C ATOM 242 C ARG A 18 6.681 0.972 -5.816 1.00 0.00 C ATOM 243 O ARG A 18 6.871 1.575 -6.871 1.00 0.00 O ATOM 244 CB ARG A 18 6.165 2.964 -4.406 1.00 0.00 C ATOM 245 CG ARG A 18 6.654 3.839 -3.250 1.00 0.00 C ATOM 246 CD ARG A 18 6.353 3.183 -1.901 1.00 0.00 C ATOM 247 NE ARG A 18 6.370 4.202 -0.828 1.00 0.00 N ATOM 248 CZ ARG A 18 5.514 5.231 -0.755 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.569 5.384 -1.693 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.604 6.107 0.255 1.00 0.00 N ATOM 0 H ARG A 18 8.668 2.856 -4.448 1.00 0.00 H new ATOM 0 HA ARG A 18 6.625 1.006 -3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.271 3.505 -5.346 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.104 2.749 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.727 4.008 -3.345 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.172 4.816 -3.299 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.379 2.694 -1.934 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.091 2.409 -1.691 1.00 0.00 H new ATOM 0 HE ARG A 18 7.077 4.116 -0.098 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.501 4.718 -2.462 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.918 6.167 -1.638 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.324 5.991 0.968 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.953 6.890 0.311 1.00 0.00 H new ATOM 264 N VAL A 19 6.241 -0.275 -5.732 1.00 0.00 N ATOM 265 CA VAL A 19 5.942 -1.045 -6.927 1.00 0.00 C ATOM 266 C VAL A 19 4.606 -0.577 -7.509 1.00 0.00 C ATOM 267 O VAL A 19 4.216 -1.000 -8.596 1.00 0.00 O ATOM 268 CB VAL A 19 5.963 -2.540 -6.605 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.652 -3.373 -7.851 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.303 -2.950 -5.991 1.00 0.00 C ATOM 0 H VAL A 19 6.084 -0.771 -4.855 1.00 0.00 H new ATOM 0 HA VAL A 19 6.704 -0.880 -7.689 1.00 0.00 H new ATOM 0 HB VAL A 19 5.184 -2.735 -5.868 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.673 -4.432 -7.595 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.663 -3.110 -8.227 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.398 -3.170 -8.620 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.291 -4.018 -5.772 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.107 -2.733 -6.694 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.467 -2.392 -5.069 1.00 0.00 H new ATOM 280 N ASP A 20 3.941 0.290 -6.759 1.00 0.00 N ATOM 281 CA ASP A 20 2.658 0.819 -7.187 1.00 0.00 C ATOM 282 C ASP A 20 1.686 -0.339 -7.421 1.00 0.00 C ATOM 283 O ASP A 20 1.871 -1.134 -8.341 1.00 0.00 O ATOM 284 CB ASP A 20 2.792 1.596 -8.498 1.00 0.00 C ATOM 285 CG ASP A 20 1.475 1.860 -9.231 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.467 2.083 -8.525 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.505 1.833 -10.480 1.00 0.00 O ATOM 0 H ASP A 20 4.267 0.639 -5.858 1.00 0.00 H new ATOM 0 HA ASP A 20 2.292 1.487 -6.408 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.272 2.552 -8.289 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.456 1.045 -9.163 1.00 0.00 H new ATOM 292 N CYS A 21 0.670 -0.397 -6.572 1.00 0.00 N ATOM 293 CA CYS A 21 -0.332 -1.444 -6.675 1.00 0.00 C ATOM 294 C CYS A 21 -1.347 -1.035 -7.744 1.00 0.00 C ATOM 295 O CYS A 21 -2.064 -1.879 -8.280 1.00 0.00 O ATOM 296 CB CYS A 21 -1.002 -1.720 -5.327 1.00 0.00 C ATOM 297 SG CYS A 21 -1.077 -3.486 -4.854 1.00 0.00 S ATOM 0 H CYS A 21 0.519 0.264 -5.810 1.00 0.00 H new ATOM 0 HA CYS A 21 0.145 -2.379 -6.968 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.465 -1.173 -4.552 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.016 -1.322 -5.353 1.00 0.00 H new ATOM 302 N GLY A 22 -1.376 0.260 -8.022 1.00 0.00 N ATOM 303 CA GLY A 22 -2.292 0.791 -9.017 1.00 0.00 C ATOM 304 C GLY A 22 -3.742 0.681 -8.542 1.00 0.00 C ATOM 305 O GLY A 22 -4.361 -0.375 -8.666 1.00 0.00 O ATOM 0 H GLY A 22 -0.780 0.957 -7.576 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.050 1.834 -9.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.171 0.248 -9.954 1.00 0.00 H new ATOM 309 N TYR A 23 -4.242 1.786 -8.009 1.00 0.00 N ATOM 310 CA TYR A 23 -5.608 1.827 -7.515 1.00 0.00 C ATOM 311 C TYR A 23 -6.224 3.212 -7.720 1.00 0.00 C ATOM 312 O TYR A 23 -5.552 4.227 -7.540 1.00 0.00 O ATOM 313 CB TYR A 23 -5.523 1.536 -6.015 1.00 0.00 C ATOM 314 CG TYR A 23 -5.528 0.045 -5.670 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.360 -0.686 -5.752 1.00 0.00 C ATOM 316 CD2 TYR A 23 -6.699 -0.568 -5.275 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.364 -2.088 -5.427 1.00 0.00 C ATOM 318 CE2 TYR A 23 -6.703 -1.971 -4.949 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.536 -2.662 -5.041 1.00 0.00 C ATOM 320 OH TYR A 23 -5.540 -3.986 -4.734 1.00 0.00 O ATOM 0 H TYR A 23 -3.726 2.660 -7.908 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.230 1.106 -8.046 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.613 1.987 -5.619 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.363 2.018 -5.514 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.443 -0.206 -6.060 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.613 0.004 -5.210 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.457 -2.671 -5.488 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.613 -2.463 -4.638 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.926 -4.151 -3.988 1.00 0.00 H new ATOM 330 N PRO A 24 -7.529 3.210 -8.102 1.00 0.00 N ATOM 331 CA PRO A 24 -8.243 4.455 -8.333 1.00 0.00 C ATOM 332 C PRO A 24 -8.596 5.138 -7.011 1.00 0.00 C ATOM 333 O PRO A 24 -8.052 6.193 -6.688 1.00 0.00 O ATOM 334 CB PRO A 24 -9.467 4.061 -9.144 1.00 0.00 C ATOM 335 CG PRO A 24 -9.638 2.564 -8.941 1.00 0.00 C ATOM 336 CD PRO A 24 -8.356 2.028 -8.325 1.00 0.00 C ATOM 0 HA PRO A 24 -7.644 5.190 -8.871 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.350 4.604 -8.807 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.330 4.299 -10.199 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.488 2.362 -8.290 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.840 2.070 -9.892 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.555 1.502 -7.391 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.863 1.320 -8.991 1.00 0.00 H new ATOM 344 N HIS A 25 -9.505 4.508 -6.280 1.00 0.00 N ATOM 345 CA HIS A 25 -9.937 5.042 -5.000 1.00 0.00 C ATOM 346 C HIS A 25 -9.032 4.506 -3.889 1.00 0.00 C ATOM 347 O HIS A 25 -9.376 3.534 -3.218 1.00 0.00 O ATOM 348 CB HIS A 25 -11.417 4.740 -4.757 1.00 0.00 C ATOM 349 CG HIS A 25 -11.746 3.266 -4.727 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.043 2.789 -4.652 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.934 2.171 -4.764 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.002 1.465 -4.643 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.694 1.084 -4.713 1.00 0.00 N ATOM 0 H HIS A 25 -9.954 3.633 -6.550 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.844 6.128 -5.005 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.718 5.188 -3.810 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.008 5.218 -5.538 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.856 2.186 -4.825 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.854 0.804 -4.590 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.356 0.122 -4.724 1.00 0.00 H new ATOM 362 N VAL A 26 -7.893 5.164 -3.728 1.00 0.00 N ATOM 363 CA VAL A 26 -6.936 4.766 -2.710 1.00 0.00 C ATOM 364 C VAL A 26 -7.131 5.634 -1.465 1.00 0.00 C ATOM 365 O VAL A 26 -7.360 6.838 -1.574 1.00 0.00 O ATOM 366 CB VAL A 26 -5.515 4.836 -3.271 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.314 3.806 -4.385 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.189 6.247 -3.764 1.00 0.00 C ATOM 0 H VAL A 26 -7.612 5.970 -4.286 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.103 3.730 -2.414 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.824 4.595 -2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.295 3.877 -4.767 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.485 2.805 -3.990 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.019 4.002 -5.193 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.173 6.269 -4.158 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.889 6.528 -4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.272 6.950 -2.935 1.00 0.00 H new ATOM 378 N THR A 27 -7.034 4.990 -0.312 1.00 0.00 N ATOM 379 CA THR A 27 -7.196 5.689 0.952 1.00 0.00 C ATOM 380 C THR A 27 -6.354 5.023 2.042 1.00 0.00 C ATOM 381 O THR A 27 -5.799 3.946 1.831 1.00 0.00 O ATOM 382 CB THR A 27 -8.690 5.732 1.279 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.971 4.433 1.793 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.562 5.833 0.026 1.00 0.00 C ATOM 0 H THR A 27 -6.845 3.991 -0.226 1.00 0.00 H new ATOM 0 HA THR A 27 -6.833 6.715 0.887 1.00 0.00 H new ATOM 0 HB THR A 27 -8.893 6.581 1.932 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.561 4.510 2.572 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.613 5.860 0.315 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.312 6.743 -0.519 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.384 4.968 -0.612 1.00 0.00 H new ATOM 392 N PRO A 28 -6.283 5.710 3.213 1.00 0.00 N ATOM 393 CA PRO A 28 -5.518 5.197 4.337 1.00 0.00 C ATOM 394 C PRO A 28 -6.254 4.041 5.019 1.00 0.00 C ATOM 395 O PRO A 28 -6.194 3.896 6.239 1.00 0.00 O ATOM 396 CB PRO A 28 -5.313 6.392 5.252 1.00 0.00 C ATOM 397 CG PRO A 28 -6.359 7.416 4.842 1.00 0.00 C ATOM 398 CD PRO A 28 -6.928 6.989 3.499 1.00 0.00 C ATOM 0 HA PRO A 28 -4.560 4.774 4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.433 6.108 6.298 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.307 6.797 5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.149 7.475 5.590 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.914 8.408 4.770 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.012 6.885 3.543 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.710 7.724 2.725 1.00 0.00 H new ATOM 406 N LYS A 29 -6.930 3.248 4.201 1.00 0.00 N ATOM 407 CA LYS A 29 -7.676 2.109 4.710 1.00 0.00 C ATOM 408 C LYS A 29 -8.293 1.344 3.538 1.00 0.00 C ATOM 409 O LYS A 29 -8.154 0.125 3.445 1.00 0.00 O ATOM 410 CB LYS A 29 -8.698 2.562 5.755 1.00 0.00 C ATOM 411 CG LYS A 29 -8.998 1.440 6.751 1.00 0.00 C ATOM 412 CD LYS A 29 -10.052 0.481 6.195 1.00 0.00 C ATOM 413 CE LYS A 29 -11.322 0.508 7.048 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.502 -0.783 7.750 1.00 0.00 N ATOM 0 H LYS A 29 -6.977 3.371 3.190 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.010 1.418 5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.317 3.434 6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.619 2.869 5.259 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.083 0.891 6.973 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.349 1.867 7.690 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.293 0.756 5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.649 -0.532 6.168 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.262 1.319 7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.187 0.709 6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.368 -0.748 8.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.580 -1.550 7.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.684 -0.959 8.368 1.00 0.00 H new ATOM 428 N GLU A 30 -8.962 2.091 2.672 1.00 0.00 N ATOM 429 CA GLU A 30 -9.601 1.498 1.509 1.00 0.00 C ATOM 430 C GLU A 30 -8.549 0.908 0.569 1.00 0.00 C ATOM 431 O GLU A 30 -8.799 -0.098 -0.094 1.00 0.00 O ATOM 432 CB GLU A 30 -10.474 2.523 0.781 1.00 0.00 C ATOM 433 CG GLU A 30 -11.638 1.839 0.062 1.00 0.00 C ATOM 434 CD GLU A 30 -12.976 2.214 0.704 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.077 3.368 1.172 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.867 1.337 0.712 1.00 0.00 O ATOM 0 H GLU A 30 -9.076 3.101 2.752 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.251 0.691 1.847 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.860 3.250 1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.870 3.074 0.060 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.641 2.128 -0.989 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.505 0.758 0.095 1.00 0.00 H new ATOM 443 N CYS A 31 -7.395 1.558 0.540 1.00 0.00 N ATOM 444 CA CYS A 31 -6.304 1.109 -0.308 1.00 0.00 C ATOM 445 C CYS A 31 -5.605 -0.061 0.387 1.00 0.00 C ATOM 446 O CYS A 31 -5.006 -0.910 -0.271 1.00 0.00 O ATOM 447 CB CYS A 31 -5.332 2.247 -0.628 1.00 0.00 C ATOM 448 SG CYS A 31 -3.628 1.711 -1.025 1.00 0.00 S ATOM 0 H CYS A 31 -7.192 2.392 1.090 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.699 0.776 -1.268 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.725 2.815 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.295 2.925 0.224 1.00 0.00 H new ATOM 453 N ASN A 32 -5.703 -0.067 1.708 1.00 0.00 N ATOM 454 CA ASN A 32 -5.088 -1.119 2.500 1.00 0.00 C ATOM 455 C ASN A 32 -6.133 -2.189 2.820 1.00 0.00 C ATOM 456 O ASN A 32 -5.838 -3.165 3.508 1.00 0.00 O ATOM 457 CB ASN A 32 -4.552 -0.570 3.823 1.00 0.00 C ATOM 458 CG ASN A 32 -3.982 0.838 3.643 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.601 1.717 3.065 1.00 0.00 O ATOM 460 ND2 ASN A 32 -2.771 1.003 4.167 1.00 0.00 N ATOM 0 H ASN A 32 -6.199 0.640 2.250 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.263 -1.537 1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.352 -0.550 4.563 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.777 -1.233 4.209 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -2.304 1.907 4.098 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -2.309 0.225 4.638 1.00 0.00 H new ATOM 467 N ASN A 33 -7.335 -1.969 2.306 1.00 0.00 N ATOM 468 CA ASN A 33 -8.426 -2.902 2.529 1.00 0.00 C ATOM 469 C ASN A 33 -8.664 -3.716 1.255 1.00 0.00 C ATOM 470 O ASN A 33 -8.969 -4.905 1.322 1.00 0.00 O ATOM 471 CB ASN A 33 -9.722 -2.163 2.867 1.00 0.00 C ATOM 472 CG ASN A 33 -10.850 -3.149 3.178 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.148 -4.053 2.415 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.459 -2.925 4.339 1.00 0.00 N ATOM 0 H ASN A 33 -7.577 -1.158 1.736 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.152 -3.549 3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.559 -1.509 3.724 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.011 -1.527 2.031 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.225 -3.528 4.638 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.160 -2.150 4.931 1.00 0.00 H new ATOM 481 N ARG A 34 -8.515 -3.041 0.124 1.00 0.00 N ATOM 482 CA ARG A 34 -8.710 -3.687 -1.163 1.00 0.00 C ATOM 483 C ARG A 34 -7.718 -4.840 -1.334 1.00 0.00 C ATOM 484 O ARG A 34 -8.022 -5.831 -1.996 1.00 0.00 O ATOM 485 CB ARG A 34 -8.528 -2.692 -2.311 1.00 0.00 C ATOM 486 CG ARG A 34 -9.523 -2.969 -3.439 1.00 0.00 C ATOM 487 CD ARG A 34 -9.183 -4.274 -4.163 1.00 0.00 C ATOM 488 NE ARG A 34 -9.569 -4.178 -5.588 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.819 -4.346 -6.041 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.811 -4.620 -5.183 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.077 -4.241 -7.352 1.00 0.00 N ATOM 0 H ARG A 34 -8.262 -2.054 0.072 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.729 -4.073 -1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.665 -1.676 -1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.510 -2.757 -2.695 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.532 -3.027 -3.032 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.513 -2.142 -4.149 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -8.115 -4.478 -4.080 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.704 -5.107 -3.692 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.838 -3.971 -6.268 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.615 -4.701 -4.185 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.762 -4.748 -5.528 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.322 -4.033 -8.005 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -12.029 -4.369 -7.696 1.00 0.00 H new ATOM 505 N GLY A 35 -6.554 -4.672 -0.725 1.00 0.00 N ATOM 506 CA GLY A 35 -5.516 -5.686 -0.802 1.00 0.00 C ATOM 507 C GLY A 35 -4.178 -5.071 -1.217 1.00 0.00 C ATOM 508 O GLY A 35 -3.733 -5.250 -2.349 1.00 0.00 O ATOM 0 H GLY A 35 -6.306 -3.849 -0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.410 -6.177 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.805 -6.454 -1.519 1.00 0.00 H new ATOM 512 N CYS A 36 -3.574 -4.358 -0.277 1.00 0.00 N ATOM 513 CA CYS A 36 -2.295 -3.716 -0.531 1.00 0.00 C ATOM 514 C CYS A 36 -2.023 -2.725 0.602 1.00 0.00 C ATOM 515 O CYS A 36 -2.588 -2.846 1.688 1.00 0.00 O ATOM 516 CB CYS A 36 -2.266 -3.038 -1.902 1.00 0.00 C ATOM 517 SG CYS A 36 -0.948 -3.632 -3.024 1.00 0.00 S ATOM 0 H CYS A 36 -3.946 -4.211 0.661 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.505 -4.467 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.231 -3.188 -2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.145 -1.964 -1.758 1.00 0.00 H new ATOM 522 N CYS A 37 -1.156 -1.766 0.311 1.00 0.00 N ATOM 523 CA CYS A 37 -0.801 -0.754 1.292 1.00 0.00 C ATOM 524 C CYS A 37 -1.105 0.621 0.694 1.00 0.00 C ATOM 525 O CYS A 37 -1.136 0.779 -0.525 1.00 0.00 O ATOM 526 CB CYS A 37 0.660 -0.877 1.728 1.00 0.00 C ATOM 527 SG CYS A 37 0.933 -1.913 3.212 1.00 0.00 S ATOM 0 H CYS A 37 -0.689 -1.668 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.394 -0.895 2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.238 -1.291 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.052 0.121 1.922 1.00 0.00 H new ATOM 532 N PHE A 38 -1.320 1.582 1.581 1.00 0.00 N ATOM 533 CA PHE A 38 -1.620 2.939 1.156 1.00 0.00 C ATOM 534 C PHE A 38 -0.570 3.921 1.680 1.00 0.00 C ATOM 535 O PHE A 38 0.317 3.540 2.442 1.00 0.00 O ATOM 536 CB PHE A 38 -2.982 3.303 1.750 1.00 0.00 C ATOM 537 CG PHE A 38 -3.383 4.764 1.537 1.00 0.00 C ATOM 538 CD1 PHE A 38 -4.008 5.137 0.388 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.115 5.689 2.497 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.380 6.493 0.191 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.487 7.045 2.300 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.112 7.419 1.151 1.00 0.00 C ATOM 0 H PHE A 38 -1.292 1.448 2.592 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.622 2.996 0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.743 2.660 1.308 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.968 3.093 2.819 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.221 4.402 -0.374 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.619 5.392 3.409 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.876 6.790 -0.721 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.274 7.780 3.062 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.395 8.450 1.001 1.00 0.00 H new ATOM 552 N ASP A 39 -0.705 5.167 1.249 1.00 0.00 N ATOM 553 CA ASP A 39 0.221 6.207 1.664 1.00 0.00 C ATOM 554 C ASP A 39 -0.191 7.535 1.026 1.00 0.00 C ATOM 555 O ASP A 39 -0.645 7.565 -0.117 1.00 0.00 O ATOM 556 CB ASP A 39 1.647 5.888 1.212 1.00 0.00 C ATOM 557 CG ASP A 39 2.646 7.036 1.366 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.009 7.321 2.527 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.026 7.602 0.318 1.00 0.00 O ATOM 0 H ASP A 39 -1.442 5.479 0.617 1.00 0.00 H new ATOM 0 HA ASP A 39 0.193 6.268 2.752 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.010 5.032 1.781 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.621 5.587 0.165 1.00 0.00 H new ATOM 564 N SER A 40 -0.019 8.602 1.793 1.00 0.00 N ATOM 565 CA SER A 40 -0.368 9.930 1.317 1.00 0.00 C ATOM 566 C SER A 40 0.764 10.911 1.629 1.00 0.00 C ATOM 567 O SER A 40 0.581 12.124 1.540 1.00 0.00 O ATOM 568 CB SER A 40 -1.677 10.413 1.943 1.00 0.00 C ATOM 569 OG SER A 40 -1.566 10.577 3.355 1.00 0.00 O ATOM 0 H SER A 40 0.357 8.574 2.741 1.00 0.00 H new ATOM 0 HA SER A 40 -0.510 9.880 0.237 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.967 11.361 1.490 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.470 9.698 1.722 1.00 0.00 H new ATOM 0 HG SER A 40 -2.422 10.888 3.717 1.00 0.00 H new ATOM 575 N ARG A 41 1.909 10.350 1.987 1.00 0.00 N ATOM 576 CA ARG A 41 3.071 11.160 2.313 1.00 0.00 C ATOM 577 C ARG A 41 3.430 12.069 1.136 1.00 0.00 C ATOM 578 O ARG A 41 3.594 13.276 1.307 1.00 0.00 O ATOM 579 CB ARG A 41 4.276 10.282 2.657 1.00 0.00 C ATOM 580 CG ARG A 41 5.093 10.895 3.796 1.00 0.00 C ATOM 581 CD ARG A 41 5.805 9.809 4.605 1.00 0.00 C ATOM 582 NE ARG A 41 6.695 10.430 5.612 1.00 0.00 N ATOM 583 CZ ARG A 41 6.267 10.976 6.758 1.00 0.00 C ATOM 584 NH1 ARG A 41 4.959 10.981 7.050 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.147 11.517 7.612 1.00 0.00 N ATOM 0 H ARG A 41 2.058 9.343 2.059 1.00 0.00 H new ATOM 0 HA ARG A 41 2.819 11.767 3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.936 9.287 2.943 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.906 10.162 1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.827 11.590 3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.438 11.470 4.450 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.071 9.172 5.099 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.385 9.170 3.940 1.00 0.00 H new ATOM 0 HE ARG A 41 7.697 10.443 5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.290 10.569 6.400 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.633 11.397 7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.142 11.513 7.389 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.821 11.933 8.485 1.00 0.00 H new ATOM 599 N ILE A 42 3.542 11.455 -0.033 1.00 0.00 N ATOM 600 CA ILE A 42 3.878 12.194 -1.237 1.00 0.00 C ATOM 601 C ILE A 42 3.129 11.591 -2.427 1.00 0.00 C ATOM 602 O ILE A 42 3.077 10.371 -2.579 1.00 0.00 O ATOM 603 CB ILE A 42 5.396 12.245 -1.428 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.081 11.098 -0.682 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.954 13.609 -1.021 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.601 9.741 -1.201 1.00 0.00 C ATOM 0 H ILE A 42 3.406 10.454 -0.171 1.00 0.00 H new ATOM 0 HA ILE A 42 3.555 13.231 -1.149 1.00 0.00 H new ATOM 0 HB ILE A 42 5.612 12.113 -2.488 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.162 11.176 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.872 11.178 0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.034 13.618 -1.166 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.498 14.386 -1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.728 13.796 0.029 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.104 8.944 -0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.524 9.657 -1.057 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.833 9.655 -2.262 1.00 0.00 H new ATOM 618 N PRO A 43 2.551 12.496 -3.261 1.00 0.00 N ATOM 619 CA PRO A 43 1.806 12.066 -4.433 1.00 0.00 C ATOM 620 C PRO A 43 2.751 11.596 -5.541 1.00 0.00 C ATOM 621 O PRO A 43 2.438 10.657 -6.271 1.00 0.00 O ATOM 622 CB PRO A 43 0.974 13.272 -4.834 1.00 0.00 C ATOM 623 CG PRO A 43 1.624 14.471 -4.162 1.00 0.00 C ATOM 624 CD PRO A 43 2.591 13.948 -3.112 1.00 0.00 C ATOM 0 HA PRO A 43 1.166 11.206 -4.233 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.958 13.393 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.061 13.157 -4.511 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.150 15.081 -4.896 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.868 15.107 -3.702 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.597 14.335 -3.273 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.289 14.252 -2.110 1.00 0.00 H new ATOM 632 N GLY A 44 3.888 12.270 -5.631 1.00 0.00 N ATOM 633 CA GLY A 44 4.880 11.934 -6.637 1.00 0.00 C ATOM 634 C GLY A 44 4.994 10.417 -6.810 1.00 0.00 C ATOM 635 O GLY A 44 5.186 9.928 -7.922 1.00 0.00 O ATOM 0 H GLY A 44 4.144 13.048 -5.023 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.609 12.393 -7.588 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.848 12.345 -6.350 1.00 0.00 H new ATOM 639 N VAL A 45 4.870 9.716 -5.692 1.00 0.00 N ATOM 640 CA VAL A 45 4.956 8.266 -5.705 1.00 0.00 C ATOM 641 C VAL A 45 3.545 7.675 -5.703 1.00 0.00 C ATOM 642 O VAL A 45 2.567 8.395 -5.508 1.00 0.00 O ATOM 643 CB VAL A 45 5.809 7.782 -4.531 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.900 8.798 -4.190 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.938 7.481 -3.309 1.00 0.00 C ATOM 0 H VAL A 45 4.711 10.126 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 45 5.451 7.921 -6.613 1.00 0.00 H new ATOM 0 HB VAL A 45 6.298 6.855 -4.831 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.492 8.429 -3.352 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.547 8.942 -5.056 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.440 9.748 -3.919 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.568 7.139 -2.488 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.409 8.385 -3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.215 6.704 -3.560 1.00 0.00 H new ATOM 655 N PRO A 46 3.482 6.336 -5.929 1.00 0.00 N ATOM 656 CA PRO A 46 2.207 5.640 -5.955 1.00 0.00 C ATOM 657 C PRO A 46 1.650 5.463 -4.541 1.00 0.00 C ATOM 658 O PRO A 46 1.925 4.461 -3.882 1.00 0.00 O ATOM 659 CB PRO A 46 2.493 4.319 -6.650 1.00 0.00 C ATOM 660 CG PRO A 46 3.999 4.125 -6.572 1.00 0.00 C ATOM 661 CD PRO A 46 4.619 5.451 -6.164 1.00 0.00 C ATOM 0 HA PRO A 46 1.436 6.196 -6.488 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.968 3.499 -6.161 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.155 4.341 -7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.247 3.349 -5.848 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.392 3.800 -7.535 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.229 5.343 -5.267 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.269 5.841 -6.947 1.00 0.00 H new ATOM 669 N TRP A 47 0.876 6.451 -4.116 1.00 0.00 N ATOM 670 CA TRP A 47 0.278 6.417 -2.792 1.00 0.00 C ATOM 671 C TRP A 47 0.060 4.952 -2.409 1.00 0.00 C ATOM 672 O TRP A 47 0.567 4.492 -1.387 1.00 0.00 O ATOM 673 CB TRP A 47 -1.008 7.244 -2.750 1.00 0.00 C ATOM 674 CG TRP A 47 -0.788 8.722 -2.424 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.320 9.452 -2.611 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.750 9.627 -1.842 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.144 10.756 -2.194 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.155 10.865 -1.711 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.079 9.406 -1.439 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.814 11.980 -1.177 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.723 10.530 -0.907 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.138 11.783 -0.769 1.00 0.00 C ATOM 0 H TRP A 47 0.649 7.280 -4.665 1.00 0.00 H new ATOM 0 HA TRP A 47 0.941 6.874 -2.057 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.509 7.166 -3.715 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.680 6.815 -2.006 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.236 9.068 -3.035 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.839 11.502 -2.233 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.564 8.446 -1.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.327 12.939 -1.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.746 10.415 -0.581 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.703 12.602 -0.348 1.00 0.00 H new ATOM 693 N CYS A 48 -0.695 4.260 -3.250 1.00 0.00 N ATOM 694 CA CYS A 48 -0.986 2.856 -3.013 1.00 0.00 C ATOM 695 C CYS A 48 0.119 2.020 -3.661 1.00 0.00 C ATOM 696 O CYS A 48 0.297 2.055 -4.877 1.00 0.00 O ATOM 697 CB CYS A 48 -2.373 2.471 -3.532 1.00 0.00 C ATOM 698 SG CYS A 48 -3.143 1.046 -2.680 1.00 0.00 S ATOM 0 H CYS A 48 -1.114 4.645 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.005 2.661 -1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.033 3.333 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.297 2.243 -4.595 1.00 0.00 H new ATOM 703 N PHE A 49 0.833 1.287 -2.819 1.00 0.00 N ATOM 704 CA PHE A 49 1.916 0.443 -3.294 1.00 0.00 C ATOM 705 C PHE A 49 1.948 -0.886 -2.537 1.00 0.00 C ATOM 706 O PHE A 49 1.299 -1.031 -1.502 1.00 0.00 O ATOM 707 CB PHE A 49 3.220 1.198 -3.031 1.00 0.00 C ATOM 708 CG PHE A 49 3.335 1.766 -1.615 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.552 0.932 -0.563 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.220 3.105 -1.408 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.659 1.459 0.751 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.327 3.633 -0.093 1.00 0.00 C ATOM 713 CZ PHE A 49 3.544 2.798 0.958 1.00 0.00 C ATOM 0 H PHE A 49 0.682 1.260 -1.811 1.00 0.00 H new ATOM 0 HA PHE A 49 1.780 0.224 -4.353 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.059 0.527 -3.211 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.306 2.015 -3.747 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.643 -0.132 -0.727 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.047 3.767 -2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.832 0.796 1.586 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.236 4.697 0.071 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.625 3.198 1.958 1.00 0.00 H new ATOM 723 N LYS A 50 2.709 -1.823 -3.083 1.00 0.00 N ATOM 724 CA LYS A 50 2.835 -3.136 -2.472 1.00 0.00 C ATOM 725 C LYS A 50 3.676 -3.023 -1.200 1.00 0.00 C ATOM 726 O LYS A 50 4.366 -2.026 -0.994 1.00 0.00 O ATOM 727 CB LYS A 50 3.380 -4.147 -3.483 1.00 0.00 C ATOM 728 CG LYS A 50 2.516 -4.182 -4.745 1.00 0.00 C ATOM 729 CD LYS A 50 2.642 -5.529 -5.459 1.00 0.00 C ATOM 730 CE LYS A 50 2.871 -5.334 -6.960 1.00 0.00 C ATOM 731 NZ LYS A 50 1.983 -6.224 -7.739 1.00 0.00 N ATOM 0 H LYS A 50 3.245 -1.699 -3.942 1.00 0.00 H new ATOM 0 HA LYS A 50 1.857 -3.514 -2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.405 -3.886 -3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.410 -5.138 -3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.474 -4.002 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.817 -3.380 -5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.470 -6.095 -5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.738 -6.116 -5.299 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.683 -4.295 -7.231 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.912 -5.544 -7.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.151 -6.079 -8.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.182 -7.215 -7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.991 -6.005 -7.518 1.00 0.00 H new ATOM 745 N PRO A 51 3.590 -4.087 -0.357 1.00 0.00 N ATOM 746 CA PRO A 51 4.335 -4.117 0.890 1.00 0.00 C ATOM 747 C PRO A 51 5.818 -4.395 0.636 1.00 0.00 C ATOM 748 O PRO A 51 6.168 -5.406 0.030 1.00 0.00 O ATOM 749 CB PRO A 51 3.663 -5.195 1.724 1.00 0.00 C ATOM 750 CG PRO A 51 2.868 -6.045 0.745 1.00 0.00 C ATOM 751 CD PRO A 51 2.783 -5.285 -0.568 1.00 0.00 C ATOM 0 HA PRO A 51 4.319 -3.161 1.412 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.402 -5.797 2.253 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.011 -4.755 2.478 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.352 -7.010 0.597 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.870 -6.245 1.136 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.168 -5.881 -1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.752 -5.030 -0.811 1.00 0.00 H new ATOM 759 N LEU A 52 6.649 -3.479 1.112 1.00 0.00 N ATOM 760 CA LEU A 52 8.086 -3.613 0.944 1.00 0.00 C ATOM 761 C LEU A 52 8.460 -5.097 0.955 1.00 0.00 C ATOM 762 O LEU A 52 7.969 -5.859 1.786 1.00 0.00 O ATOM 763 CB LEU A 52 8.827 -2.784 1.995 1.00 0.00 C ATOM 764 CG LEU A 52 10.352 -2.912 1.996 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.987 -1.896 2.947 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.782 -4.345 2.319 1.00 0.00 C ATOM 0 H LEU A 52 6.354 -2.641 1.614 1.00 0.00 H new ATOM 0 HA LEU A 52 8.396 -3.213 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.570 -1.735 1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.458 -3.068 2.980 1.00 0.00 H new ATOM 0 HG LEU A 52 10.714 -2.685 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 52 12.071 -2.009 2.929 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.721 -0.887 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.622 -2.068 3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.870 -4.408 2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.407 -4.624 3.304 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.375 -5.025 1.570 1.00 0.00 H new ATOM 778 N GLN A 53 9.327 -5.462 0.021 1.00 0.00 N ATOM 779 CA GLN A 53 9.772 -6.841 -0.088 1.00 0.00 C ATOM 780 C GLN A 53 10.446 -7.285 1.212 1.00 0.00 C ATOM 781 O GLN A 53 11.671 -7.263 1.320 1.00 0.00 O ATOM 782 CB GLN A 53 10.712 -7.020 -1.281 1.00 0.00 C ATOM 783 CG GLN A 53 11.759 -5.905 -1.328 1.00 0.00 C ATOM 784 CD GLN A 53 11.386 -4.847 -2.369 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.343 -5.100 -3.562 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.120 -3.651 -1.852 1.00 0.00 N ATOM 0 H GLN A 53 9.733 -4.827 -0.666 1.00 0.00 H new ATOM 0 HA GLN A 53 8.899 -7.472 -0.256 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.209 -7.988 -1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 53 10.135 -7.021 -2.206 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.845 -5.440 -0.346 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.735 -6.327 -1.567 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.175 -3.508 -0.844 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.861 -2.877 -2.464 1.00 0.00 H new