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= -3.82! C(o=-3.8!,f=-3.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -178:sc= -0.682 USER MOD Single : A 25 HIS : no HE2:sc= -6.83! C(o=-6.8!,f=-2.9!) USER MOD Single : A 27 THR OG1 : rot 147:sc= -1.17! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.97! C(o=-4!,f=-7.3!) USER MOD Single : A 33 ASN : amide:sc= -1.35 K(o=-1.3,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= -1.48 K(o=-1.5,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.543 -3.174 6.585 1.00 0.00 N ATOM 130 CA GLN A 10 5.411 -3.580 5.196 1.00 0.00 C ATOM 131 C GLN A 10 5.273 -2.351 4.295 1.00 0.00 C ATOM 132 O GLN A 10 5.739 -2.357 3.156 1.00 0.00 O ATOM 133 CB GLN A 10 4.225 -4.530 5.012 1.00 0.00 C ATOM 134 CG GLN A 10 2.940 -3.753 4.720 1.00 0.00 C ATOM 135 CD GLN A 10 1.754 -4.703 4.542 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.079 -4.710 3.526 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.539 -5.501 5.584 1.00 0.00 N ATOM 0 HA GLN A 10 6.314 -4.119 4.908 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.431 -5.220 4.194 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.094 -5.132 5.911 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.736 -3.060 5.536 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.070 -3.154 3.818 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.143 -5.443 6.404 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.770 -6.171 5.563 1.00 0.00 H new ATOM 146 N CYS A 11 4.631 -1.327 4.838 1.00 0.00 N ATOM 147 CA CYS A 11 4.427 -0.094 4.098 1.00 0.00 C ATOM 148 C CYS A 11 5.458 0.930 4.575 1.00 0.00 C ATOM 149 O CYS A 11 5.137 2.105 4.748 1.00 0.00 O ATOM 150 CB CYS A 11 2.995 0.425 4.248 1.00 0.00 C ATOM 151 SG CYS A 11 1.751 -0.858 4.639 1.00 0.00 S ATOM 0 H CYS A 11 4.245 -1.326 5.782 1.00 0.00 H new ATOM 0 HA CYS A 11 4.567 -0.279 3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.978 1.180 5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.705 0.922 3.322 1.00 0.00 H new ATOM 156 N ALA A 12 6.676 0.447 4.775 1.00 0.00 N ATOM 157 CA ALA A 12 7.756 1.306 5.229 1.00 0.00 C ATOM 158 C ALA A 12 8.734 1.541 4.076 1.00 0.00 C ATOM 159 O ALA A 12 9.948 1.534 4.277 1.00 0.00 O ATOM 160 CB ALA A 12 8.432 0.675 6.448 1.00 0.00 C ATOM 0 H ALA A 12 6.938 -0.528 4.631 1.00 0.00 H new ATOM 0 HA ALA A 12 7.370 2.278 5.537 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.242 1.319 6.789 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.702 0.556 7.248 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.834 -0.301 6.176 1.00 0.00 H new ATOM 166 N VAL A 13 8.169 1.742 2.895 1.00 0.00 N ATOM 167 CA VAL A 13 8.977 1.978 1.710 1.00 0.00 C ATOM 168 C VAL A 13 9.400 3.448 1.672 1.00 0.00 C ATOM 169 O VAL A 13 8.669 4.321 2.137 1.00 0.00 O ATOM 170 CB VAL A 13 8.210 1.544 0.459 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.153 0.930 -0.576 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.082 0.574 0.817 1.00 0.00 C ATOM 0 H VAL A 13 7.162 1.746 2.733 1.00 0.00 H new ATOM 0 HA VAL A 13 9.887 1.378 1.742 1.00 0.00 H new ATOM 0 HB VAL A 13 7.760 2.433 0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.583 0.630 -1.455 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.905 1.665 -0.864 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.645 0.057 -0.147 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.553 0.281 -0.090 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.501 -0.312 1.295 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.387 1.061 1.502 1.00 0.00 H new ATOM 182 N PRO A 14 10.610 3.683 1.097 1.00 0.00 N ATOM 183 CA PRO A 14 11.140 5.032 0.992 1.00 0.00 C ATOM 184 C PRO A 14 10.425 5.816 -0.111 1.00 0.00 C ATOM 185 O PRO A 14 10.776 6.962 -0.389 1.00 0.00 O ATOM 186 CB PRO A 14 12.625 4.851 0.725 1.00 0.00 C ATOM 187 CG PRO A 14 12.790 3.423 0.230 1.00 0.00 C ATOM 188 CD PRO A 14 11.503 2.674 0.535 1.00 0.00 C ATOM 0 HA PRO A 14 10.981 5.619 1.896 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.978 5.565 -0.019 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.208 5.020 1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.994 3.411 -0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.637 2.944 0.722 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.081 2.230 -0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.676 1.861 1.240 1.00 0.00 H new ATOM 196 N ALA A 15 9.437 5.168 -0.708 1.00 0.00 N ATOM 197 CA ALA A 15 8.670 5.791 -1.774 1.00 0.00 C ATOM 198 C ALA A 15 9.381 5.562 -3.109 1.00 0.00 C ATOM 199 O ALA A 15 8.760 5.638 -4.168 1.00 0.00 O ATOM 200 CB ALA A 15 8.477 7.277 -1.464 1.00 0.00 C ATOM 0 H ALA A 15 9.149 4.218 -0.474 1.00 0.00 H new ATOM 0 HA ALA A 15 7.679 5.342 -1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.902 7.744 -2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.941 7.385 -0.521 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.450 7.762 -1.386 1.00 0.00 H new ATOM 206 N LYS A 16 10.674 5.286 -3.015 1.00 0.00 N ATOM 207 CA LYS A 16 11.476 5.046 -4.202 1.00 0.00 C ATOM 208 C LYS A 16 11.524 3.543 -4.484 1.00 0.00 C ATOM 209 O LYS A 16 12.288 3.091 -5.336 1.00 0.00 O ATOM 210 CB LYS A 16 12.857 5.688 -4.055 1.00 0.00 C ATOM 211 CG LYS A 16 13.630 5.065 -2.891 1.00 0.00 C ATOM 212 CD LYS A 16 14.416 3.836 -3.350 1.00 0.00 C ATOM 213 CE LYS A 16 15.412 4.202 -4.452 1.00 0.00 C ATOM 214 NZ LYS A 16 16.592 3.308 -4.402 1.00 0.00 N ATOM 0 H LYS A 16 11.186 5.223 -2.135 1.00 0.00 H new ATOM 0 HA LYS A 16 11.021 5.520 -5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.421 5.562 -4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.748 6.760 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.314 5.801 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.936 4.783 -2.099 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.948 3.403 -2.503 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.727 3.075 -3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.930 4.124 -5.427 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.728 5.239 -4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.258 3.570 -5.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.060 3.403 -3.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.287 2.323 -4.536 1.00 0.00 H new ATOM 228 N ASP A 17 10.698 2.809 -3.753 1.00 0.00 N ATOM 229 CA ASP A 17 10.636 1.366 -3.913 1.00 0.00 C ATOM 230 C ASP A 17 9.172 0.925 -3.960 1.00 0.00 C ATOM 231 O ASP A 17 8.867 -0.249 -3.752 1.00 0.00 O ATOM 232 CB ASP A 17 11.308 0.652 -2.739 1.00 0.00 C ATOM 233 CG ASP A 17 12.493 -0.239 -3.116 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.489 -0.732 -4.265 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.376 -0.407 -2.248 1.00 0.00 O ATOM 0 H ASP A 17 10.065 3.187 -3.048 1.00 0.00 H new ATOM 0 HA ASP A 17 11.154 1.107 -4.836 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.649 1.401 -2.025 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.562 0.042 -2.229 1.00 0.00 H new ATOM 240 N ARG A 18 8.305 1.888 -4.234 1.00 0.00 N ATOM 241 CA ARG A 18 6.880 1.614 -4.310 1.00 0.00 C ATOM 242 C ARG A 18 6.557 0.840 -5.590 1.00 0.00 C ATOM 243 O ARG A 18 6.795 1.330 -6.693 1.00 0.00 O ATOM 244 CB ARG A 18 6.067 2.909 -4.287 1.00 0.00 C ATOM 245 CG ARG A 18 6.541 3.833 -3.163 1.00 0.00 C ATOM 246 CD ARG A 18 6.268 3.212 -1.791 1.00 0.00 C ATOM 247 NE ARG A 18 6.369 4.247 -0.738 1.00 0.00 N ATOM 248 CZ ARG A 18 5.550 5.303 -0.641 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.564 5.471 -1.534 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.716 6.192 0.348 1.00 0.00 N ATOM 0 H ARG A 18 8.562 2.860 -4.406 1.00 0.00 H new ATOM 0 HA ARG A 18 6.611 1.015 -3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.161 3.419 -5.246 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.011 2.677 -4.151 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.608 4.027 -3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.033 4.794 -3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.275 2.763 -1.777 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.982 2.412 -1.596 1.00 0.00 H new ATOM 0 HE ARG A 18 7.109 4.150 -0.042 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.437 4.795 -2.287 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.941 6.275 -1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.466 6.065 1.027 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.092 6.996 0.421 1.00 0.00 H new ATOM 264 N VAL A 19 6.020 -0.356 -5.400 1.00 0.00 N ATOM 265 CA VAL A 19 5.661 -1.203 -6.526 1.00 0.00 C ATOM 266 C VAL A 19 4.384 -0.667 -7.175 1.00 0.00 C ATOM 267 O VAL A 19 4.039 -1.056 -8.290 1.00 0.00 O ATOM 268 CB VAL A 19 5.534 -2.657 -6.067 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.187 -3.574 -7.242 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.811 -3.124 -5.366 1.00 0.00 C ATOM 0 H VAL A 19 5.825 -0.759 -4.484 1.00 0.00 H new ATOM 0 HA VAL A 19 6.444 -1.183 -7.284 1.00 0.00 H new ATOM 0 HB VAL A 19 4.718 -2.711 -5.347 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.102 -4.602 -6.889 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.239 -3.262 -7.680 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.972 -3.513 -7.996 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.694 -4.161 -5.050 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.653 -3.047 -6.054 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.997 -2.497 -4.494 1.00 0.00 H new ATOM 280 N ASP A 20 3.716 0.218 -6.449 1.00 0.00 N ATOM 281 CA ASP A 20 2.484 0.812 -6.941 1.00 0.00 C ATOM 282 C ASP A 20 1.465 -0.295 -7.218 1.00 0.00 C ATOM 283 O ASP A 20 1.641 -1.089 -8.142 1.00 0.00 O ATOM 284 CB ASP A 20 2.722 1.573 -8.246 1.00 0.00 C ATOM 285 CG ASP A 20 1.457 1.910 -9.038 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.798 0.949 -9.491 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.177 3.121 -9.173 1.00 0.00 O ATOM 0 H ASP A 20 4.004 0.538 -5.524 1.00 0.00 H new ATOM 0 HA ASP A 20 2.117 1.504 -6.183 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.247 2.500 -8.018 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.382 0.980 -8.879 1.00 0.00 H new ATOM 292 N CYS A 21 0.422 -0.314 -6.402 1.00 0.00 N ATOM 293 CA CYS A 21 -0.625 -1.310 -6.548 1.00 0.00 C ATOM 294 C CYS A 21 -1.457 -0.956 -7.782 1.00 0.00 C ATOM 295 O CYS A 21 -2.237 -1.775 -8.266 1.00 0.00 O ATOM 296 CB CYS A 21 -1.488 -1.413 -5.288 1.00 0.00 C ATOM 297 SG CYS A 21 -1.948 -3.119 -4.810 1.00 0.00 S ATOM 0 H CYS A 21 0.280 0.345 -5.637 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.177 -2.294 -6.684 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.952 -0.950 -4.459 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.400 -0.835 -5.441 1.00 0.00 H new ATOM 302 N GLY A 22 -1.263 0.266 -8.256 1.00 0.00 N ATOM 303 CA GLY A 22 -1.986 0.739 -9.424 1.00 0.00 C ATOM 304 C GLY A 22 -3.497 0.703 -9.186 1.00 0.00 C ATOM 305 O GLY A 22 -4.196 -0.147 -9.735 1.00 0.00 O ATOM 0 H GLY A 22 -0.615 0.943 -7.852 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.676 1.757 -9.660 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.735 0.121 -10.286 1.00 0.00 H new ATOM 309 N TYR A 23 -3.957 1.637 -8.366 1.00 0.00 N ATOM 310 CA TYR A 23 -5.372 1.723 -8.049 1.00 0.00 C ATOM 311 C TYR A 23 -5.829 3.181 -7.975 1.00 0.00 C ATOM 312 O TYR A 23 -5.080 4.050 -7.531 1.00 0.00 O ATOM 313 CB TYR A 23 -5.534 1.080 -6.670 1.00 0.00 C ATOM 314 CG TYR A 23 -6.817 0.261 -6.513 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.160 -0.673 -7.469 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.630 0.456 -5.415 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.367 -1.444 -7.321 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.837 -0.316 -5.267 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.146 -1.227 -6.228 1.00 0.00 C ATOM 320 OH TYR A 23 -10.286 -1.956 -6.088 1.00 0.00 O ATOM 0 H TYR A 23 -3.375 2.340 -7.912 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.968 1.227 -8.815 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.677 0.434 -6.478 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.519 1.863 -5.911 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.523 -0.826 -8.328 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.361 1.187 -4.667 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.647 -2.178 -8.062 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.482 -0.175 -4.412 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.758 -1.673 -5.277 1.00 0.00 H new ATOM 330 N PRO A 24 -7.090 3.412 -8.430 1.00 0.00 N ATOM 331 CA PRO A 24 -7.657 4.750 -8.420 1.00 0.00 C ATOM 332 C PRO A 24 -8.055 5.166 -7.003 1.00 0.00 C ATOM 333 O PRO A 24 -7.359 5.955 -6.365 1.00 0.00 O ATOM 334 CB PRO A 24 -8.839 4.683 -9.374 1.00 0.00 C ATOM 335 CG PRO A 24 -9.172 3.208 -9.523 1.00 0.00 C ATOM 336 CD PRO A 24 -8.007 2.408 -8.964 1.00 0.00 C ATOM 0 HA PRO A 24 -6.946 5.511 -8.741 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.691 5.238 -8.980 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.588 5.126 -10.338 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.091 2.968 -8.988 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.339 2.958 -10.571 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.337 1.719 -8.186 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.530 1.809 -9.739 1.00 0.00 H new ATOM 344 N HIS A 25 -9.173 4.618 -6.551 1.00 0.00 N ATOM 345 CA HIS A 25 -9.672 4.922 -5.221 1.00 0.00 C ATOM 346 C HIS A 25 -8.738 4.317 -4.171 1.00 0.00 C ATOM 347 O HIS A 25 -8.836 3.131 -3.858 1.00 0.00 O ATOM 348 CB HIS A 25 -11.121 4.457 -5.064 1.00 0.00 C ATOM 349 CG HIS A 25 -11.276 3.198 -4.245 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.936 3.172 -3.028 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.852 1.923 -4.480 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.903 1.933 -2.561 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.231 1.160 -3.462 1.00 0.00 N ATOM 0 H HIS A 25 -9.748 3.965 -7.083 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.680 6.002 -5.071 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.699 5.255 -4.598 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.547 4.290 -6.053 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.373 3.971 -2.569 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.301 1.591 -5.347 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.333 1.594 -1.630 1.00 0.00 H new ATOM 362 N VAL A 26 -7.853 5.158 -3.657 1.00 0.00 N ATOM 363 CA VAL A 26 -6.902 4.721 -2.649 1.00 0.00 C ATOM 364 C VAL A 26 -7.004 5.635 -1.427 1.00 0.00 C ATOM 365 O VAL A 26 -6.981 6.858 -1.558 1.00 0.00 O ATOM 366 CB VAL A 26 -5.493 4.673 -3.244 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.361 3.528 -4.250 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.125 6.012 -3.887 1.00 0.00 C ATOM 0 H VAL A 26 -7.774 6.140 -3.920 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.135 3.709 -2.318 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.792 4.487 -2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.350 3.517 -4.658 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.562 2.580 -3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.077 3.670 -5.059 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.119 5.952 -4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.833 6.240 -4.683 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.160 6.799 -3.134 1.00 0.00 H new ATOM 378 N THR A 27 -7.115 5.007 -0.265 1.00 0.00 N ATOM 379 CA THR A 27 -7.221 5.749 0.979 1.00 0.00 C ATOM 380 C THR A 27 -6.364 5.095 2.065 1.00 0.00 C ATOM 381 O THR A 27 -5.837 4.001 1.869 1.00 0.00 O ATOM 382 CB THR A 27 -8.702 5.843 1.349 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.974 4.610 2.010 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.615 5.817 0.122 1.00 0.00 C ATOM 0 H THR A 27 -7.134 3.993 -0.160 1.00 0.00 H new ATOM 0 HA THR A 27 -6.834 6.762 0.869 1.00 0.00 H new ATOM 0 HB THR A 27 -8.877 6.759 1.913 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.648 4.754 2.706 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.655 5.886 0.441 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.377 6.660 -0.526 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.464 4.886 -0.424 1.00 0.00 H new ATOM 392 N PRO A 28 -6.247 5.811 3.215 1.00 0.00 N ATOM 393 CA PRO A 28 -5.463 5.312 4.332 1.00 0.00 C ATOM 394 C PRO A 28 -6.204 4.191 5.064 1.00 0.00 C ATOM 395 O PRO A 28 -6.185 4.128 6.292 1.00 0.00 O ATOM 396 CB PRO A 28 -5.209 6.527 5.208 1.00 0.00 C ATOM 397 CG PRO A 28 -6.244 7.562 4.798 1.00 0.00 C ATOM 398 CD PRO A 28 -6.857 7.111 3.482 1.00 0.00 C ATOM 0 HA PRO A 28 -4.522 4.861 4.018 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.307 6.274 6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.198 6.908 5.064 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.013 7.658 5.565 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.781 8.542 4.687 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.942 7.032 3.557 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.644 7.820 2.682 1.00 0.00 H new ATOM 406 N LYS A 29 -6.840 3.334 4.279 1.00 0.00 N ATOM 407 CA LYS A 29 -7.585 2.219 4.837 1.00 0.00 C ATOM 408 C LYS A 29 -8.182 1.389 3.699 1.00 0.00 C ATOM 409 O LYS A 29 -7.957 0.182 3.622 1.00 0.00 O ATOM 410 CB LYS A 29 -8.624 2.719 5.843 1.00 0.00 C ATOM 411 CG LYS A 29 -8.929 1.649 6.894 1.00 0.00 C ATOM 412 CD LYS A 29 -10.297 1.010 6.643 1.00 0.00 C ATOM 413 CE LYS A 29 -11.087 0.878 7.947 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.530 1.099 7.703 1.00 0.00 N ATOM 0 H LYS A 29 -6.855 3.390 3.261 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.922 1.561 5.398 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.257 3.621 6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.540 2.991 5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.155 0.881 6.872 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.908 2.094 7.889 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.860 1.615 5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.166 0.027 6.192 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.932 -0.113 8.374 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.720 1.601 8.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.052 1.006 8.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.674 2.053 7.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.879 0.393 7.024 1.00 0.00 H new ATOM 428 N GLU A 30 -8.931 2.068 2.843 1.00 0.00 N ATOM 429 CA GLU A 30 -9.562 1.409 1.712 1.00 0.00 C ATOM 430 C GLU A 30 -8.501 0.801 0.793 1.00 0.00 C ATOM 431 O GLU A 30 -8.647 -0.331 0.334 1.00 0.00 O ATOM 432 CB GLU A 30 -10.462 2.379 0.944 1.00 0.00 C ATOM 433 CG GLU A 30 -11.852 1.778 0.724 1.00 0.00 C ATOM 434 CD GLU A 30 -12.538 1.478 2.058 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.876 2.459 2.755 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.708 0.275 2.351 1.00 0.00 O ATOM 0 H GLU A 30 -9.115 3.069 2.910 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.192 0.604 2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.549 3.315 1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.008 2.618 -0.018 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.463 2.470 0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.767 0.861 0.140 1.00 0.00 H new ATOM 443 N CYS A 31 -7.456 1.580 0.552 1.00 0.00 N ATOM 444 CA CYS A 31 -6.371 1.132 -0.305 1.00 0.00 C ATOM 445 C CYS A 31 -5.696 -0.067 0.363 1.00 0.00 C ATOM 446 O CYS A 31 -5.216 -0.972 -0.318 1.00 0.00 O ATOM 447 CB CYS A 31 -5.377 2.259 -0.594 1.00 0.00 C ATOM 448 SG CYS A 31 -3.673 1.703 -0.962 1.00 0.00 S ATOM 0 H CYS A 31 -7.338 2.518 0.935 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.769 0.830 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.745 2.841 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.348 2.928 0.266 1.00 0.00 H new ATOM 453 N ASN A 32 -5.680 -0.036 1.688 1.00 0.00 N ATOM 454 CA ASN A 32 -5.071 -1.109 2.455 1.00 0.00 C ATOM 455 C ASN A 32 -6.139 -2.147 2.807 1.00 0.00 C ATOM 456 O ASN A 32 -5.866 -3.102 3.532 1.00 0.00 O ATOM 457 CB ASN A 32 -4.475 -0.582 3.762 1.00 0.00 C ATOM 458 CG ASN A 32 -5.300 -1.041 4.965 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.374 -0.533 5.245 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.742 -2.028 5.660 1.00 0.00 N ATOM 0 H ASN A 32 -6.079 0.716 2.250 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.279 -1.550 1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.448 -0.933 3.865 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.438 0.507 3.736 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.215 -2.404 6.481 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.841 -2.409 5.372 1.00 0.00 H new ATOM 467 N ASN A 33 -7.333 -1.925 2.277 1.00 0.00 N ATOM 468 CA ASN A 33 -8.442 -2.829 2.526 1.00 0.00 C ATOM 469 C ASN A 33 -8.679 -3.693 1.286 1.00 0.00 C ATOM 470 O ASN A 33 -9.043 -4.862 1.399 1.00 0.00 O ATOM 471 CB ASN A 33 -9.730 -2.054 2.815 1.00 0.00 C ATOM 472 CG ASN A 33 -10.844 -2.996 3.276 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.928 -4.144 2.873 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.693 -2.447 4.140 1.00 0.00 N ATOM 0 H ASN A 33 -7.556 -1.132 1.676 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.189 -3.443 3.390 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.543 -1.303 3.583 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.047 -1.521 1.919 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.472 -2.994 4.506 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.565 -1.479 4.436 1.00 0.00 H new ATOM 481 N ARG A 34 -8.462 -3.083 0.129 1.00 0.00 N ATOM 482 CA ARG A 34 -8.648 -3.782 -1.131 1.00 0.00 C ATOM 483 C ARG A 34 -7.644 -4.931 -1.254 1.00 0.00 C ATOM 484 O ARG A 34 -7.927 -5.941 -1.895 1.00 0.00 O ATOM 485 CB ARG A 34 -8.473 -2.833 -2.318 1.00 0.00 C ATOM 486 CG ARG A 34 -9.202 -3.361 -3.555 1.00 0.00 C ATOM 487 CD ARG A 34 -8.542 -4.640 -4.076 1.00 0.00 C ATOM 488 NE ARG A 34 -8.522 -4.632 -5.556 1.00 0.00 N ATOM 489 CZ ARG A 34 -8.375 -5.730 -6.311 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.234 -6.929 -5.729 1.00 0.00 N ATOM 491 NH2 ARG A 34 -8.368 -5.628 -7.647 1.00 0.00 N ATOM 0 H ARG A 34 -8.159 -2.113 0.038 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.663 -4.179 -1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.857 -1.846 -2.059 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.412 -2.714 -2.540 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.245 -3.560 -3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.198 -2.601 -4.336 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.525 -4.717 -3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.087 -5.513 -3.716 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.627 -3.735 -6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.239 -7.006 -4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.122 -7.765 -6.303 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.474 -4.715 -8.089 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.256 -6.463 -8.222 1.00 0.00 H new ATOM 505 N GLY A 35 -6.492 -4.737 -0.628 1.00 0.00 N ATOM 506 CA GLY A 35 -5.445 -5.744 -0.660 1.00 0.00 C ATOM 507 C GLY A 35 -4.112 -5.136 -1.100 1.00 0.00 C ATOM 508 O GLY A 35 -3.629 -5.419 -2.195 1.00 0.00 O ATOM 0 H GLY A 35 -6.261 -3.898 -0.096 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.336 -6.192 0.328 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.727 -6.545 -1.344 1.00 0.00 H new ATOM 512 N CYS A 36 -3.556 -4.312 -0.224 1.00 0.00 N ATOM 513 CA CYS A 36 -2.289 -3.661 -0.509 1.00 0.00 C ATOM 514 C CYS A 36 -1.990 -2.674 0.621 1.00 0.00 C ATOM 515 O CYS A 36 -2.520 -2.809 1.723 1.00 0.00 O ATOM 516 CB CYS A 36 -2.299 -2.976 -1.877 1.00 0.00 C ATOM 517 SG CYS A 36 -0.994 -3.540 -3.028 1.00 0.00 S ATOM 0 H CYS A 36 -3.960 -4.080 0.684 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.497 -4.408 -0.556 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.271 -3.141 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.194 -1.901 -1.730 1.00 0.00 H new ATOM 522 N CYS A 37 -1.143 -1.705 0.309 1.00 0.00 N ATOM 523 CA CYS A 37 -0.768 -0.696 1.285 1.00 0.00 C ATOM 524 C CYS A 37 -1.083 0.681 0.698 1.00 0.00 C ATOM 525 O CYS A 37 -1.111 0.849 -0.521 1.00 0.00 O ATOM 526 CB CYS A 37 0.702 -0.820 1.691 1.00 0.00 C ATOM 527 SG CYS A 37 1.003 -1.841 3.179 1.00 0.00 S ATOM 0 H CYS A 37 -0.705 -1.597 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.343 -0.840 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.260 -1.245 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.102 0.179 1.866 1.00 0.00 H new ATOM 532 N PHE A 38 -1.312 1.632 1.591 1.00 0.00 N ATOM 533 CA PHE A 38 -1.624 2.989 1.177 1.00 0.00 C ATOM 534 C PHE A 38 -0.576 3.976 1.696 1.00 0.00 C ATOM 535 O PHE A 38 0.320 3.597 2.449 1.00 0.00 O ATOM 536 CB PHE A 38 -2.983 3.341 1.784 1.00 0.00 C ATOM 537 CG PHE A 38 -3.391 4.803 1.591 1.00 0.00 C ATOM 538 CD1 PHE A 38 -4.071 5.178 0.474 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.075 5.728 2.537 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.450 6.535 0.295 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.453 7.085 2.358 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.133 7.460 1.241 1.00 0.00 C ATOM 0 H PHE A 38 -1.288 1.489 2.601 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.636 3.052 0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.745 2.700 1.340 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.962 3.118 2.851 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.323 4.444 -0.277 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.536 5.430 3.425 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.990 6.833 -0.592 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.201 7.819 3.109 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.421 8.492 1.105 1.00 0.00 H new ATOM 552 N ASP A 39 -0.723 5.223 1.273 1.00 0.00 N ATOM 553 CA ASP A 39 0.200 6.267 1.686 1.00 0.00 C ATOM 554 C ASP A 39 -0.228 7.596 1.061 1.00 0.00 C ATOM 555 O ASP A 39 -0.671 7.633 -0.086 1.00 0.00 O ATOM 556 CB ASP A 39 1.623 5.961 1.217 1.00 0.00 C ATOM 557 CG ASP A 39 2.610 7.123 1.343 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.199 7.251 2.439 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.753 7.858 0.342 1.00 0.00 O ATOM 0 H ASP A 39 -1.467 5.534 0.649 1.00 0.00 H new ATOM 0 HA ASP A 39 0.183 6.321 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.005 5.116 1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.586 5.647 0.174 1.00 0.00 H new ATOM 564 N SER A 40 -0.081 8.656 1.843 1.00 0.00 N ATOM 565 CA SER A 40 -0.447 9.984 1.381 1.00 0.00 C ATOM 566 C SER A 40 0.697 10.964 1.646 1.00 0.00 C ATOM 567 O SER A 40 0.512 12.177 1.561 1.00 0.00 O ATOM 568 CB SER A 40 -1.730 10.469 2.060 1.00 0.00 C ATOM 569 OG SER A 40 -1.557 10.646 3.463 1.00 0.00 O ATOM 0 H SER A 40 0.287 8.622 2.794 1.00 0.00 H new ATOM 0 HA SER A 40 -0.632 9.934 0.308 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.043 11.412 1.612 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.529 9.750 1.881 1.00 0.00 H new ATOM 0 HG SER A 40 -2.397 10.958 3.859 1.00 0.00 H new ATOM 575 N ARG A 41 1.855 10.401 1.962 1.00 0.00 N ATOM 576 CA ARG A 41 3.029 11.211 2.241 1.00 0.00 C ATOM 577 C ARG A 41 3.326 12.138 1.061 1.00 0.00 C ATOM 578 O ARG A 41 3.407 13.354 1.227 1.00 0.00 O ATOM 579 CB ARG A 41 4.252 10.332 2.511 1.00 0.00 C ATOM 580 CG ARG A 41 5.127 10.934 3.612 1.00 0.00 C ATOM 581 CD ARG A 41 6.438 11.473 3.038 1.00 0.00 C ATOM 582 NE ARG A 41 7.074 12.394 4.006 1.00 0.00 N ATOM 583 CZ ARG A 41 8.106 13.197 3.713 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.625 13.197 2.478 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.619 14.000 4.655 1.00 0.00 N ATOM 0 H ARG A 41 2.005 9.394 2.031 1.00 0.00 H new ATOM 0 HA ARG A 41 2.819 11.805 3.130 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.929 9.333 2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.835 10.223 1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.587 11.738 4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.340 10.177 4.366 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.112 10.647 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.247 11.994 2.100 1.00 0.00 H new ATOM 0 HE ARG A 41 6.704 12.419 4.956 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.235 12.586 1.761 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.411 13.808 2.255 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.224 14.000 5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.405 14.611 4.432 1.00 0.00 H new ATOM 599 N ILE A 42 3.481 11.528 -0.105 1.00 0.00 N ATOM 600 CA ILE A 42 3.768 12.284 -1.313 1.00 0.00 C ATOM 601 C ILE A 42 2.996 11.676 -2.486 1.00 0.00 C ATOM 602 O ILE A 42 2.908 10.455 -2.608 1.00 0.00 O ATOM 603 CB ILE A 42 5.277 12.368 -1.547 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.006 11.221 -0.842 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.822 13.735 -1.130 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.544 9.865 -1.380 1.00 0.00 C ATOM 0 H ILE A 42 3.413 10.519 -0.239 1.00 0.00 H new ATOM 0 HA ILE A 42 3.428 13.314 -1.207 1.00 0.00 H new ATOM 0 HB ILE A 42 5.463 12.260 -2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.081 11.326 -0.986 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.821 11.273 0.231 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.897 13.767 -1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.334 14.515 -1.715 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.624 13.898 -0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.077 9.067 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.473 9.753 -1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.753 9.807 -2.448 1.00 0.00 H new ATOM 618 N PRO A 43 2.443 12.578 -3.340 1.00 0.00 N ATOM 619 CA PRO A 43 1.682 12.143 -4.498 1.00 0.00 C ATOM 620 C PRO A 43 2.608 11.618 -5.597 1.00 0.00 C ATOM 621 O PRO A 43 2.284 10.644 -6.275 1.00 0.00 O ATOM 622 CB PRO A 43 0.884 13.364 -4.927 1.00 0.00 C ATOM 623 CG PRO A 43 1.573 14.557 -4.285 1.00 0.00 C ATOM 624 CD PRO A 43 2.527 14.031 -3.226 1.00 0.00 C ATOM 0 HA PRO A 43 1.018 11.308 -4.275 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.869 13.459 -6.013 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.153 13.288 -4.599 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.115 15.133 -5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.838 15.227 -3.838 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.544 14.384 -3.399 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.238 14.367 -2.230 1.00 0.00 H new ATOM 632 N GLY A 44 3.743 12.287 -5.740 1.00 0.00 N ATOM 633 CA GLY A 44 4.718 11.900 -6.745 1.00 0.00 C ATOM 634 C GLY A 44 4.832 10.377 -6.841 1.00 0.00 C ATOM 635 O GLY A 44 4.968 9.829 -7.934 1.00 0.00 O ATOM 0 H GLY A 44 4.009 13.095 -5.176 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.429 12.308 -7.713 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.690 12.326 -6.497 1.00 0.00 H new ATOM 639 N VAL A 45 4.774 9.737 -5.683 1.00 0.00 N ATOM 640 CA VAL A 45 4.869 8.289 -5.623 1.00 0.00 C ATOM 641 C VAL A 45 3.461 7.689 -5.633 1.00 0.00 C ATOM 642 O VAL A 45 2.476 8.405 -5.462 1.00 0.00 O ATOM 643 CB VAL A 45 5.689 7.868 -4.401 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.757 8.913 -4.072 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.783 7.611 -3.195 1.00 0.00 C ATOM 0 H VAL A 45 4.662 10.195 -4.778 1.00 0.00 H new ATOM 0 HA VAL A 45 5.393 7.904 -6.498 1.00 0.00 H new ATOM 0 HB VAL A 45 6.197 6.934 -4.643 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.326 8.590 -3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.430 9.026 -4.922 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.278 9.869 -3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.391 7.313 -2.340 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.235 8.521 -2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.077 6.815 -3.433 1.00 0.00 H new ATOM 655 N PRO A 46 3.410 6.346 -5.841 1.00 0.00 N ATOM 656 CA PRO A 46 2.140 5.641 -5.876 1.00 0.00 C ATOM 657 C PRO A 46 1.563 5.480 -4.468 1.00 0.00 C ATOM 658 O PRO A 46 1.833 4.488 -3.792 1.00 0.00 O ATOM 659 CB PRO A 46 2.445 4.313 -6.548 1.00 0.00 C ATOM 660 CG PRO A 46 3.951 4.129 -6.445 1.00 0.00 C ATOM 661 CD PRO A 46 4.557 5.465 -6.047 1.00 0.00 C ATOM 0 HA PRO A 46 1.373 6.184 -6.428 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.917 3.496 -6.056 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.123 4.319 -7.589 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.193 3.365 -5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.361 3.792 -7.397 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.155 5.374 -5.140 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.216 5.849 -6.826 1.00 0.00 H new ATOM 669 N TRP A 47 0.780 6.471 -4.067 1.00 0.00 N ATOM 670 CA TRP A 47 0.163 6.452 -2.751 1.00 0.00 C ATOM 671 C TRP A 47 -0.064 4.991 -2.357 1.00 0.00 C ATOM 672 O TRP A 47 0.394 4.550 -1.304 1.00 0.00 O ATOM 673 CB TRP A 47 -1.121 7.282 -2.736 1.00 0.00 C ATOM 674 CG TRP A 47 -0.903 8.760 -2.405 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.198 9.497 -2.608 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.860 9.657 -1.802 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.021 10.798 -2.181 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.270 10.898 -1.675 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.180 9.426 -1.377 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.925 12.005 -1.124 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.821 10.544 -0.829 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.241 11.800 -0.694 1.00 0.00 C ATOM 0 H TRP A 47 0.559 7.292 -4.630 1.00 0.00 H new ATOM 0 HA TRP A 47 0.816 6.914 -2.011 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.602 7.206 -3.711 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.809 6.855 -2.007 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.109 9.121 -3.050 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.711 11.548 -2.228 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.661 8.463 -1.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.441 12.966 -1.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.838 10.422 -0.487 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.803 12.614 -0.260 1.00 0.00 H new ATOM 693 N CYS A 48 -0.772 4.281 -3.223 1.00 0.00 N ATOM 694 CA CYS A 48 -1.066 2.879 -2.979 1.00 0.00 C ATOM 695 C CYS A 48 0.039 2.038 -3.620 1.00 0.00 C ATOM 696 O CYS A 48 0.239 2.088 -4.832 1.00 0.00 O ATOM 697 CB CYS A 48 -2.452 2.493 -3.500 1.00 0.00 C ATOM 698 SG CYS A 48 -3.213 1.054 -2.663 1.00 0.00 S ATOM 0 H CYS A 48 -1.151 4.651 -4.095 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.088 2.691 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.116 3.351 -3.394 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.377 2.278 -4.566 1.00 0.00 H new ATOM 703 N PHE A 49 0.729 1.283 -2.777 1.00 0.00 N ATOM 704 CA PHE A 49 1.809 0.432 -3.245 1.00 0.00 C ATOM 705 C PHE A 49 1.829 -0.896 -2.486 1.00 0.00 C ATOM 706 O PHE A 49 1.152 -1.045 -1.470 1.00 0.00 O ATOM 707 CB PHE A 49 3.116 1.180 -2.976 1.00 0.00 C ATOM 708 CG PHE A 49 3.226 1.753 -1.562 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.418 0.921 -0.504 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.131 3.095 -1.364 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.520 1.453 0.809 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.233 3.628 -0.051 1.00 0.00 C ATOM 713 CZ PHE A 49 3.425 2.796 1.007 1.00 0.00 C ATOM 0 H PHE A 49 0.560 1.243 -1.772 1.00 0.00 H new ATOM 0 HA PHE A 49 1.677 0.212 -4.304 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.952 0.503 -3.148 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.211 1.994 -3.695 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.493 -0.145 -0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.978 3.756 -2.205 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.673 0.792 1.650 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.158 4.694 0.107 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.502 3.201 2.005 1.00 0.00 H new ATOM 723 N LYS A 50 2.613 -1.828 -3.008 1.00 0.00 N ATOM 724 CA LYS A 50 2.731 -3.139 -2.393 1.00 0.00 C ATOM 725 C LYS A 50 3.608 -3.034 -1.143 1.00 0.00 C ATOM 726 O LYS A 50 4.308 -2.040 -0.954 1.00 0.00 O ATOM 727 CB LYS A 50 3.230 -4.166 -3.410 1.00 0.00 C ATOM 728 CG LYS A 50 2.244 -4.313 -4.571 1.00 0.00 C ATOM 729 CD LYS A 50 2.191 -5.760 -5.065 1.00 0.00 C ATOM 730 CE LYS A 50 2.283 -5.821 -6.591 1.00 0.00 C ATOM 731 NZ LYS A 50 1.265 -6.749 -7.135 1.00 0.00 N ATOM 0 H LYS A 50 3.173 -1.701 -3.851 1.00 0.00 H new ATOM 0 HA LYS A 50 1.754 -3.496 -2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.204 -3.861 -3.792 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.367 -5.130 -2.921 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.251 -3.997 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.539 -3.656 -5.389 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.010 -6.329 -4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.264 -6.228 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.137 -4.825 -7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.279 -6.149 -6.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.341 -6.779 -8.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.422 -7.702 -6.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.316 -6.419 -6.867 1.00 0.00 H new ATOM 745 N PRO A 51 3.539 -4.100 -0.302 1.00 0.00 N ATOM 746 CA PRO A 51 4.318 -4.137 0.924 1.00 0.00 C ATOM 747 C PRO A 51 5.792 -4.421 0.629 1.00 0.00 C ATOM 748 O PRO A 51 6.117 -5.404 -0.036 1.00 0.00 O ATOM 749 CB PRO A 51 3.664 -5.214 1.774 1.00 0.00 C ATOM 750 CG PRO A 51 2.839 -6.057 0.815 1.00 0.00 C ATOM 751 CD PRO A 51 2.721 -5.293 -0.494 1.00 0.00 C ATOM 0 HA PRO A 51 4.321 -3.182 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.414 -5.821 2.281 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.035 -4.773 2.547 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.314 -7.024 0.651 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.852 -6.254 1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.080 -5.888 -1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.685 -5.032 -0.708 1.00 0.00 H new ATOM 759 N LEU A 52 6.645 -3.544 1.137 1.00 0.00 N ATOM 760 CA LEU A 52 8.076 -3.688 0.936 1.00 0.00 C ATOM 761 C LEU A 52 8.432 -5.175 0.880 1.00 0.00 C ATOM 762 O LEU A 52 7.923 -5.969 1.671 1.00 0.00 O ATOM 763 CB LEU A 52 8.849 -2.911 2.003 1.00 0.00 C ATOM 764 CG LEU A 52 10.369 -3.087 1.994 1.00 0.00 C ATOM 765 CD1 LEU A 52 11.040 -2.108 2.958 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.754 -4.538 2.289 1.00 0.00 C ATOM 0 H LEU A 52 6.372 -2.730 1.688 1.00 0.00 H new ATOM 0 HA LEU A 52 8.371 -3.252 -0.019 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.626 -1.851 1.885 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.475 -3.208 2.983 1.00 0.00 H new ATOM 0 HG LEU A 52 10.734 -2.854 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 52 12.120 -2.254 2.932 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.805 -1.086 2.661 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.674 -2.285 3.969 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.840 -4.636 2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.375 -4.823 3.271 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.322 -5.190 1.530 1.00 0.00 H new ATOM 778 N GLN A 53 9.303 -5.508 -0.061 1.00 0.00 N ATOM 779 CA GLN A 53 9.732 -6.886 -0.230 1.00 0.00 C ATOM 780 C GLN A 53 10.495 -7.360 1.008 1.00 0.00 C ATOM 781 O GLN A 53 11.719 -7.483 0.978 1.00 0.00 O ATOM 782 CB GLN A 53 10.582 -7.045 -1.492 1.00 0.00 C ATOM 783 CG GLN A 53 9.748 -7.599 -2.649 1.00 0.00 C ATOM 784 CD GLN A 53 8.470 -6.781 -2.845 1.00 0.00 C ATOM 785 OE1 GLN A 53 7.385 -7.310 -3.023 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.658 -5.465 -2.801 1.00 0.00 N ATOM 0 H GLN A 53 9.723 -4.847 -0.714 1.00 0.00 H new ATOM 0 HA GLN A 53 8.846 -7.510 -0.348 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.005 -6.081 -1.773 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.419 -7.714 -1.289 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.337 -7.585 -3.566 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.491 -8.640 -2.451 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.594 -5.088 -2.648 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.867 -4.833 -2.920 1.00 0.00 H new