USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 GLN : amide:sc= -0.0249 X(o=-0.025,f=0.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -100:sc= -1.18 USER MOD Single : A 25 HIS : no HD1:sc= -8.42! C(o=-8.4!,f=-5.6!) USER MOD Single : A 27 THR OG1 : rot 120:sc= -0.877! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -8.74! C(o=-8.7!,f=-20!) USER MOD Single : A 33 ASN : amide:sc= -0.83 K(o=-0.83,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= -1.56 X(o=-1.6,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 4.916 -3.311 6.334 1.00 0.00 N ATOM 130 CA GLN A 10 4.693 -3.667 4.943 1.00 0.00 C ATOM 131 C GLN A 10 4.712 -2.414 4.065 1.00 0.00 C ATOM 132 O GLN A 10 5.150 -2.463 2.917 1.00 0.00 O ATOM 133 CB GLN A 10 3.379 -4.433 4.777 1.00 0.00 C ATOM 134 CG GLN A 10 2.993 -5.148 6.074 1.00 0.00 C ATOM 135 CD GLN A 10 1.970 -4.331 6.866 1.00 0.00 C ATOM 136 OE1 GLN A 10 2.304 -3.554 7.745 1.00 0.00 O ATOM 137 NE2 GLN A 10 0.708 -4.550 6.507 1.00 0.00 N ATOM 0 HA GLN A 10 5.501 -4.324 4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.586 -3.743 4.488 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.478 -5.161 3.972 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.580 -6.130 5.843 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.883 -5.312 6.682 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.498 -5.215 5.762 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.049 -4.053 6.976 1.00 0.00 H new ATOM 146 N CYS A 11 4.233 -1.321 4.640 1.00 0.00 N ATOM 147 CA CYS A 11 4.189 -0.057 3.924 1.00 0.00 C ATOM 148 C CYS A 11 5.259 0.865 4.511 1.00 0.00 C ATOM 149 O CYS A 11 5.018 2.055 4.710 1.00 0.00 O ATOM 150 CB CYS A 11 2.798 0.577 3.979 1.00 0.00 C ATOM 151 SG CYS A 11 1.443 -0.580 4.399 1.00 0.00 S ATOM 0 H CYS A 11 3.872 -1.284 5.593 1.00 0.00 H new ATOM 0 HA CYS A 11 4.397 -0.228 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.810 1.382 4.713 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.583 1.031 3.012 1.00 0.00 H new ATOM 156 N ALA A 12 6.420 0.281 4.773 1.00 0.00 N ATOM 157 CA ALA A 12 7.528 1.035 5.333 1.00 0.00 C ATOM 158 C ALA A 12 8.509 1.398 4.217 1.00 0.00 C ATOM 159 O ALA A 12 9.722 1.377 4.420 1.00 0.00 O ATOM 160 CB ALA A 12 8.188 0.220 6.447 1.00 0.00 C ATOM 0 H ALA A 12 6.617 -0.706 4.607 1.00 0.00 H new ATOM 0 HA ALA A 12 7.174 1.966 5.775 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.020 0.785 6.868 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.457 0.014 7.229 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.558 -0.721 6.039 1.00 0.00 H new ATOM 166 N VAL A 13 7.947 1.723 3.062 1.00 0.00 N ATOM 167 CA VAL A 13 8.756 2.090 1.912 1.00 0.00 C ATOM 168 C VAL A 13 8.945 3.609 1.891 1.00 0.00 C ATOM 169 O VAL A 13 8.094 4.350 2.381 1.00 0.00 O ATOM 170 CB VAL A 13 8.122 1.548 0.630 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.175 0.903 -0.273 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.996 0.562 0.950 1.00 0.00 C ATOM 0 H VAL A 13 6.940 1.740 2.898 1.00 0.00 H new ATOM 0 HA VAL A 13 9.746 1.640 1.983 1.00 0.00 H new ATOM 0 HB VAL A 13 7.688 2.389 0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.697 0.526 -1.177 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.927 1.645 -0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.652 0.078 0.256 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.562 0.191 0.021 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.397 -0.275 1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.226 1.066 1.534 1.00 0.00 H new ATOM 182 N PRO A 14 10.093 4.037 1.302 1.00 0.00 N ATOM 183 CA PRO A 14 10.404 5.454 1.210 1.00 0.00 C ATOM 184 C PRO A 14 9.556 6.132 0.131 1.00 0.00 C ATOM 185 O PRO A 14 8.826 7.079 0.415 1.00 0.00 O ATOM 186 CB PRO A 14 11.894 5.512 0.918 1.00 0.00 C ATOM 187 CG PRO A 14 12.271 4.134 0.399 1.00 0.00 C ATOM 188 CD PRO A 14 11.123 3.188 0.710 1.00 0.00 C ATOM 0 HA PRO A 14 10.170 5.996 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.118 6.282 0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.459 5.759 1.817 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.457 4.168 -0.674 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.190 3.787 0.871 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.760 2.696 -0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.433 2.402 1.399 1.00 0.00 H new ATOM 196 N ALA A 15 9.683 5.619 -1.084 1.00 0.00 N ATOM 197 CA ALA A 15 8.938 6.163 -2.207 1.00 0.00 C ATOM 198 C ALA A 15 9.613 5.741 -3.514 1.00 0.00 C ATOM 199 O ALA A 15 8.972 5.701 -4.563 1.00 0.00 O ATOM 200 CB ALA A 15 8.840 7.684 -2.066 1.00 0.00 C ATOM 0 H ALA A 15 10.290 4.833 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 15 7.921 5.770 -2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.281 8.092 -2.908 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.327 7.931 -1.136 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.842 8.113 -2.053 1.00 0.00 H new ATOM 206 N LYS A 16 10.898 5.438 -3.407 1.00 0.00 N ATOM 207 CA LYS A 16 11.667 5.020 -4.568 1.00 0.00 C ATOM 208 C LYS A 16 11.652 3.493 -4.661 1.00 0.00 C ATOM 209 O LYS A 16 12.326 2.913 -5.511 1.00 0.00 O ATOM 210 CB LYS A 16 13.074 5.620 -4.523 1.00 0.00 C ATOM 211 CG LYS A 16 13.868 5.066 -3.338 1.00 0.00 C ATOM 212 CD LYS A 16 14.749 3.892 -3.769 1.00 0.00 C ATOM 213 CE LYS A 16 15.920 4.372 -4.629 1.00 0.00 C ATOM 214 NZ LYS A 16 16.003 3.583 -5.878 1.00 0.00 N ATOM 0 H LYS A 16 11.426 5.473 -2.535 1.00 0.00 H new ATOM 0 HA LYS A 16 11.213 5.400 -5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.598 5.398 -5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 16 13.008 6.705 -4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.489 5.854 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.182 4.742 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.128 3.375 -2.888 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.153 3.172 -4.329 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.795 5.428 -4.867 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.851 4.279 -4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.803 3.922 -6.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.144 2.579 -5.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.121 3.693 -6.417 1.00 0.00 H new ATOM 228 N ASP A 17 10.877 2.885 -3.775 1.00 0.00 N ATOM 229 CA ASP A 17 10.766 1.437 -3.747 1.00 0.00 C ATOM 230 C ASP A 17 9.298 1.039 -3.907 1.00 0.00 C ATOM 231 O ASP A 17 8.940 -0.122 -3.712 1.00 0.00 O ATOM 232 CB ASP A 17 11.266 0.872 -2.416 1.00 0.00 C ATOM 233 CG ASP A 17 12.604 0.132 -2.489 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.994 -0.224 -3.622 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.206 -0.060 -1.410 1.00 0.00 O ATOM 0 H ASP A 17 10.320 3.369 -3.071 1.00 0.00 H new ATOM 0 HA ASP A 17 11.372 1.037 -4.560 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.359 1.691 -1.703 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.512 0.191 -2.022 1.00 0.00 H new ATOM 240 N ARG A 18 8.486 2.024 -4.261 1.00 0.00 N ATOM 241 CA ARG A 18 7.064 1.792 -4.450 1.00 0.00 C ATOM 242 C ARG A 18 6.815 1.085 -5.783 1.00 0.00 C ATOM 243 O ARG A 18 7.097 1.637 -6.846 1.00 0.00 O ATOM 244 CB ARG A 18 6.283 3.107 -4.424 1.00 0.00 C ATOM 245 CG ARG A 18 6.796 4.028 -3.315 1.00 0.00 C ATOM 246 CD ARG A 18 6.600 3.390 -1.938 1.00 0.00 C ATOM 247 NE ARG A 18 6.833 4.395 -0.877 1.00 0.00 N ATOM 248 CZ ARG A 18 6.070 5.480 -0.689 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.019 5.707 -1.488 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.357 6.338 0.300 1.00 0.00 N ATOM 0 H ARG A 18 8.786 2.985 -4.422 1.00 0.00 H new ATOM 0 HA ARG A 18 6.719 1.162 -3.630 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.374 3.607 -5.388 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.224 2.902 -4.270 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.853 4.241 -3.474 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.269 4.981 -3.356 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.590 2.988 -1.855 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.287 2.553 -1.815 1.00 0.00 H new ATOM 0 HE ARG A 18 7.624 4.253 -0.249 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.799 5.054 -2.240 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.438 6.533 -1.344 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.156 6.165 0.909 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.776 7.164 0.443 1.00 0.00 H new ATOM 264 N VAL A 19 6.288 -0.127 -5.685 1.00 0.00 N ATOM 265 CA VAL A 19 5.997 -0.916 -6.870 1.00 0.00 C ATOM 266 C VAL A 19 4.650 -0.480 -7.449 1.00 0.00 C ATOM 267 O VAL A 19 4.281 -0.891 -8.548 1.00 0.00 O ATOM 268 CB VAL A 19 6.048 -2.407 -6.532 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.690 -3.259 -7.751 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.419 -2.797 -5.975 1.00 0.00 C ATOM 0 H VAL A 19 6.055 -0.582 -4.802 1.00 0.00 H new ATOM 0 HA VAL A 19 6.752 -0.745 -7.638 1.00 0.00 H new ATOM 0 HB VAL A 19 5.305 -2.600 -5.759 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.734 -4.315 -7.483 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.682 -3.011 -8.085 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.398 -3.059 -8.555 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.428 -3.862 -5.743 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.188 -2.581 -6.717 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.619 -2.226 -5.068 1.00 0.00 H new ATOM 280 N ASP A 20 3.952 0.346 -6.684 1.00 0.00 N ATOM 281 CA ASP A 20 2.654 0.842 -7.107 1.00 0.00 C ATOM 282 C ASP A 20 1.713 -0.341 -7.342 1.00 0.00 C ATOM 283 O ASP A 20 1.956 -1.168 -8.220 1.00 0.00 O ATOM 284 CB ASP A 20 2.764 1.626 -8.417 1.00 0.00 C ATOM 285 CG ASP A 20 1.437 1.870 -9.138 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.045 0.979 -9.922 1.00 0.00 O ATOM 287 OD2 ASP A 20 0.844 2.942 -8.889 1.00 0.00 O ATOM 0 H ASP A 20 4.261 0.684 -5.773 1.00 0.00 H new ATOM 0 HA ASP A 20 2.272 1.498 -6.325 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.229 2.589 -8.208 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.432 1.088 -9.090 1.00 0.00 H new ATOM 292 N CYS A 21 0.657 -0.384 -6.543 1.00 0.00 N ATOM 293 CA CYS A 21 -0.322 -1.452 -6.653 1.00 0.00 C ATOM 294 C CYS A 21 -1.326 -1.073 -7.743 1.00 0.00 C ATOM 295 O CYS A 21 -1.975 -1.942 -8.323 1.00 0.00 O ATOM 296 CB CYS A 21 -1.009 -1.729 -5.314 1.00 0.00 C ATOM 297 SG CYS A 21 -1.332 -3.497 -4.968 1.00 0.00 S ATOM 0 H CYS A 21 0.458 0.304 -5.817 1.00 0.00 H new ATOM 0 HA CYS A 21 0.178 -2.381 -6.929 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.390 -1.324 -4.513 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.956 -1.190 -5.289 1.00 0.00 H new ATOM 302 N GLY A 22 -1.423 0.226 -7.987 1.00 0.00 N ATOM 303 CA GLY A 22 -2.338 0.731 -8.998 1.00 0.00 C ATOM 304 C GLY A 22 -3.792 0.569 -8.550 1.00 0.00 C ATOM 305 O GLY A 22 -4.407 -0.469 -8.789 1.00 0.00 O ATOM 0 H GLY A 22 -0.884 0.944 -7.503 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.128 1.783 -9.191 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.181 0.197 -9.935 1.00 0.00 H new ATOM 309 N TYR A 23 -4.300 1.612 -7.910 1.00 0.00 N ATOM 310 CA TYR A 23 -5.670 1.599 -7.427 1.00 0.00 C ATOM 311 C TYR A 23 -6.350 2.948 -7.669 1.00 0.00 C ATOM 312 O TYR A 23 -5.694 3.989 -7.654 1.00 0.00 O ATOM 313 CB TYR A 23 -5.584 1.347 -5.921 1.00 0.00 C ATOM 314 CG TYR A 23 -5.629 -0.133 -5.534 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.790 -0.858 -5.710 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.507 -0.742 -5.008 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.831 -2.250 -5.345 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.549 -2.135 -4.644 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.709 -2.820 -4.830 1.00 0.00 C ATOM 320 OH TYR A 23 -5.748 -4.135 -4.486 1.00 0.00 O ATOM 0 H TYR A 23 -3.787 2.472 -7.715 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.252 0.837 -7.945 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.660 1.783 -5.542 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.406 1.866 -5.429 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.667 -0.381 -6.121 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.599 -0.174 -4.870 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.733 -2.829 -5.477 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.679 -2.625 -4.233 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.873 -4.216 -3.517 1.00 0.00 H new ATOM 330 N PRO A 24 -7.690 2.885 -7.891 1.00 0.00 N ATOM 331 CA PRO A 24 -8.465 4.089 -8.135 1.00 0.00 C ATOM 332 C PRO A 24 -8.682 4.874 -6.840 1.00 0.00 C ATOM 333 O PRO A 24 -8.033 5.894 -6.612 1.00 0.00 O ATOM 334 CB PRO A 24 -9.763 3.602 -8.759 1.00 0.00 C ATOM 335 CG PRO A 24 -9.862 2.125 -8.415 1.00 0.00 C ATOM 336 CD PRO A 24 -8.500 1.671 -7.915 1.00 0.00 C ATOM 0 HA PRO A 24 -7.957 4.788 -8.799 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.617 4.153 -8.365 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.758 3.752 -9.839 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.623 1.961 -7.652 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.159 1.548 -9.291 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.571 1.223 -6.924 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.067 0.919 -8.574 1.00 0.00 H new ATOM 344 N HIS A 25 -9.597 4.369 -6.025 1.00 0.00 N ATOM 345 CA HIS A 25 -9.907 5.010 -4.759 1.00 0.00 C ATOM 346 C HIS A 25 -8.965 4.485 -3.674 1.00 0.00 C ATOM 347 O HIS A 25 -9.320 3.574 -2.927 1.00 0.00 O ATOM 348 CB HIS A 25 -11.383 4.825 -4.404 1.00 0.00 C ATOM 349 CG HIS A 25 -11.758 3.404 -4.054 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.985 3.064 -3.514 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.054 2.242 -4.174 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.008 1.753 -3.320 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.810 1.246 -3.730 1.00 0.00 N ATOM 0 H HIS A 25 -10.133 3.523 -6.217 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.746 6.085 -4.842 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.627 5.472 -3.562 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.992 5.154 -5.246 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.051 2.148 -4.564 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.831 1.186 -2.910 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.540 0.263 -3.700 1.00 0.00 H new ATOM 362 N VAL A 26 -7.784 5.082 -3.620 1.00 0.00 N ATOM 363 CA VAL A 26 -6.789 4.685 -2.638 1.00 0.00 C ATOM 364 C VAL A 26 -6.907 5.584 -1.406 1.00 0.00 C ATOM 365 O VAL A 26 -7.058 6.799 -1.532 1.00 0.00 O ATOM 366 CB VAL A 26 -5.394 4.713 -3.267 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.259 3.641 -4.350 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.071 6.101 -3.825 1.00 0.00 C ATOM 0 H VAL A 26 -7.493 5.838 -4.240 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.963 3.660 -2.310 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.669 4.491 -2.484 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.259 3.683 -4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.424 2.657 -3.911 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.998 3.818 -5.131 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.074 6.093 -4.266 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.803 6.366 -4.588 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.105 6.834 -3.019 1.00 0.00 H new ATOM 378 N THR A 27 -6.835 4.953 -0.244 1.00 0.00 N ATOM 379 CA THR A 27 -6.933 5.681 1.010 1.00 0.00 C ATOM 380 C THR A 27 -6.175 4.944 2.116 1.00 0.00 C ATOM 381 O THR A 27 -5.753 3.803 1.929 1.00 0.00 O ATOM 382 CB THR A 27 -8.416 5.887 1.323 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.805 4.679 1.971 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.281 5.929 0.062 1.00 0.00 C ATOM 0 H THR A 27 -6.710 3.946 -0.144 1.00 0.00 H new ATOM 0 HA THR A 27 -6.463 6.661 0.935 1.00 0.00 H new ATOM 0 HB THR A 27 -8.543 6.815 1.881 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.129 4.882 2.873 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.324 6.077 0.341 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.956 6.751 -0.575 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.180 4.989 -0.480 1.00 0.00 H new ATOM 392 N PRO A 28 -6.021 5.642 3.272 1.00 0.00 N ATOM 393 CA PRO A 28 -5.322 5.066 4.408 1.00 0.00 C ATOM 394 C PRO A 28 -6.189 4.021 5.113 1.00 0.00 C ATOM 395 O PRO A 28 -6.191 3.938 6.341 1.00 0.00 O ATOM 396 CB PRO A 28 -4.974 6.248 5.297 1.00 0.00 C ATOM 397 CG PRO A 28 -5.891 7.380 4.863 1.00 0.00 C ATOM 398 CD PRO A 28 -6.508 6.995 3.529 1.00 0.00 C ATOM 0 HA PRO A 28 -4.421 4.525 4.118 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.126 6.004 6.348 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.927 6.528 5.182 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.668 7.549 5.608 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.331 8.311 4.770 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.597 7.022 3.574 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.204 7.682 2.739 1.00 0.00 H new ATOM 406 N LYS A 29 -6.905 3.251 4.307 1.00 0.00 N ATOM 407 CA LYS A 29 -7.775 2.216 4.839 1.00 0.00 C ATOM 408 C LYS A 29 -8.408 1.443 3.681 1.00 0.00 C ATOM 409 O LYS A 29 -8.533 0.221 3.739 1.00 0.00 O ATOM 410 CB LYS A 29 -8.795 2.818 5.808 1.00 0.00 C ATOM 411 CG LYS A 29 -9.239 1.787 6.847 1.00 0.00 C ATOM 412 CD LYS A 29 -10.167 0.743 6.223 1.00 0.00 C ATOM 413 CE LYS A 29 -11.162 0.207 7.254 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.540 0.251 6.715 1.00 0.00 N ATOM 0 H LYS A 29 -6.900 3.323 3.290 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.200 1.499 5.424 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.359 3.681 6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.662 3.177 5.253 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.365 1.294 7.272 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.751 2.290 7.667 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.708 1.186 5.387 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.576 -0.080 5.821 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.902 -0.817 7.521 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.103 0.799 8.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.203 -0.116 7.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.791 1.233 6.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.596 -0.333 5.856 1.00 0.00 H new ATOM 428 N GLU A 30 -8.792 2.188 2.654 1.00 0.00 N ATOM 429 CA GLU A 30 -9.409 1.588 1.484 1.00 0.00 C ATOM 430 C GLU A 30 -8.343 0.961 0.583 1.00 0.00 C ATOM 431 O GLU A 30 -8.567 -0.094 -0.008 1.00 0.00 O ATOM 432 CB GLU A 30 -10.240 2.617 0.714 1.00 0.00 C ATOM 433 CG GLU A 30 -10.894 1.985 -0.516 1.00 0.00 C ATOM 434 CD GLU A 30 -12.367 2.383 -0.620 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.626 3.606 -0.621 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.202 1.456 -0.696 1.00 0.00 O ATOM 0 H GLU A 30 -8.687 3.202 2.609 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.084 0.800 1.818 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.009 3.031 1.367 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.603 3.446 0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.365 2.299 -1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.810 0.900 -0.459 1.00 0.00 H new ATOM 443 N CYS A 31 -7.206 1.637 0.508 1.00 0.00 N ATOM 444 CA CYS A 31 -6.104 1.159 -0.310 1.00 0.00 C ATOM 445 C CYS A 31 -5.445 -0.018 0.412 1.00 0.00 C ATOM 446 O CYS A 31 -4.883 -0.907 -0.227 1.00 0.00 O ATOM 447 CB CYS A 31 -5.102 2.273 -0.617 1.00 0.00 C ATOM 448 SG CYS A 31 -3.406 1.699 -0.995 1.00 0.00 S ATOM 0 H CYS A 31 -7.024 2.512 1.000 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.483 0.825 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.472 2.851 -1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.059 2.949 0.237 1.00 0.00 H new ATOM 453 N ASN A 32 -5.536 0.014 1.733 1.00 0.00 N ATOM 454 CA ASN A 32 -4.955 -1.039 2.549 1.00 0.00 C ATOM 455 C ASN A 32 -6.024 -2.091 2.853 1.00 0.00 C ATOM 456 O ASN A 32 -5.769 -3.048 3.583 1.00 0.00 O ATOM 457 CB ASN A 32 -4.444 -0.486 3.881 1.00 0.00 C ATOM 458 CG ASN A 32 -5.592 -0.307 4.877 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.690 -0.806 4.694 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.277 0.431 5.938 1.00 0.00 N ATOM 0 H ASN A 32 -6.003 0.752 2.259 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.122 -1.473 1.996 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.698 -1.163 4.298 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.949 0.471 3.716 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.974 0.609 6.661 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.338 0.819 6.029 1.00 0.00 H new ATOM 467 N ASN A 33 -7.199 -1.878 2.278 1.00 0.00 N ATOM 468 CA ASN A 33 -8.308 -2.795 2.479 1.00 0.00 C ATOM 469 C ASN A 33 -8.492 -3.648 1.222 1.00 0.00 C ATOM 470 O ASN A 33 -8.721 -4.853 1.313 1.00 0.00 O ATOM 471 CB ASN A 33 -9.612 -2.036 2.731 1.00 0.00 C ATOM 472 CG ASN A 33 -10.821 -2.963 2.590 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.183 -3.394 1.507 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.425 -3.244 3.742 1.00 0.00 N ATOM 0 H ASN A 33 -7.407 -1.084 1.673 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.080 -3.416 3.345 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.597 -1.601 3.731 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.698 -1.210 2.025 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.243 -3.854 3.754 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.070 -2.850 4.613 1.00 0.00 H new ATOM 481 N ARG A 34 -8.385 -2.989 0.078 1.00 0.00 N ATOM 482 CA ARG A 34 -8.537 -3.672 -1.196 1.00 0.00 C ATOM 483 C ARG A 34 -7.543 -4.830 -1.300 1.00 0.00 C ATOM 484 O ARG A 34 -7.819 -5.832 -1.957 1.00 0.00 O ATOM 485 CB ARG A 34 -8.314 -2.711 -2.366 1.00 0.00 C ATOM 486 CG ARG A 34 -9.258 -3.031 -3.526 1.00 0.00 C ATOM 487 CD ARG A 34 -8.937 -4.398 -4.134 1.00 0.00 C ATOM 488 NE ARG A 34 -9.399 -4.449 -5.539 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.672 -4.653 -5.904 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.617 -4.827 -4.970 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.000 -4.684 -7.203 1.00 0.00 N ATOM 0 H ARG A 34 -8.195 -1.989 0.006 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.555 -4.058 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.475 -1.685 -2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.280 -2.778 -2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.289 -3.019 -3.174 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.173 -2.260 -4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.864 -4.582 -4.089 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.420 -5.185 -3.555 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.705 -4.321 -6.275 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.367 -4.804 -3.981 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -12.586 -4.982 -5.248 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.281 -4.552 -7.914 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.969 -4.839 -7.481 1.00 0.00 H new ATOM 505 N GLY A 35 -6.408 -4.654 -0.640 1.00 0.00 N ATOM 506 CA GLY A 35 -5.371 -5.673 -0.650 1.00 0.00 C ATOM 507 C GLY A 35 -4.038 -5.094 -1.127 1.00 0.00 C ATOM 508 O GLY A 35 -3.621 -5.337 -2.258 1.00 0.00 O ATOM 0 H GLY A 35 -6.183 -3.822 -0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.254 -6.088 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.669 -6.494 -1.302 1.00 0.00 H new ATOM 512 N CYS A 36 -3.406 -4.338 -0.241 1.00 0.00 N ATOM 513 CA CYS A 36 -2.129 -3.723 -0.558 1.00 0.00 C ATOM 514 C CYS A 36 -1.782 -2.734 0.558 1.00 0.00 C ATOM 515 O CYS A 36 -2.305 -2.835 1.666 1.00 0.00 O ATOM 516 CB CYS A 36 -2.151 -3.049 -1.931 1.00 0.00 C ATOM 517 SG CYS A 36 -0.868 -3.638 -3.096 1.00 0.00 S ATOM 0 H CYS A 36 -3.755 -4.138 0.696 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.357 -4.490 -0.615 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.131 -3.206 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.032 -1.974 -1.794 1.00 0.00 H new ATOM 522 N CYS A 37 -0.902 -1.801 0.225 1.00 0.00 N ATOM 523 CA CYS A 37 -0.479 -0.796 1.185 1.00 0.00 C ATOM 524 C CYS A 37 -0.833 0.583 0.624 1.00 0.00 C ATOM 525 O CYS A 37 -0.898 0.764 -0.591 1.00 0.00 O ATOM 526 CB CYS A 37 1.012 -0.914 1.509 1.00 0.00 C ATOM 527 SG CYS A 37 1.408 -2.039 2.897 1.00 0.00 S ATOM 0 H CYS A 37 -0.471 -1.720 -0.696 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.002 -0.949 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.537 -1.260 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.399 0.078 1.742 1.00 0.00 H new ATOM 532 N PHE A 38 -1.053 1.519 1.535 1.00 0.00 N ATOM 533 CA PHE A 38 -1.399 2.876 1.146 1.00 0.00 C ATOM 534 C PHE A 38 -0.342 3.871 1.629 1.00 0.00 C ATOM 535 O PHE A 38 0.575 3.502 2.362 1.00 0.00 O ATOM 536 CB PHE A 38 -2.735 3.206 1.814 1.00 0.00 C ATOM 537 CG PHE A 38 -3.160 4.668 1.668 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.765 5.089 0.525 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.932 5.547 2.680 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.159 6.447 0.389 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.326 6.905 2.544 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.931 7.326 1.402 1.00 0.00 C ATOM 0 H PHE A 38 -0.998 1.365 2.542 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.458 2.948 0.060 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.510 2.569 1.387 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.669 2.962 2.874 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.946 4.391 -0.279 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.451 5.213 3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.640 6.782 -0.518 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.145 7.603 3.348 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.231 8.358 1.299 1.00 0.00 H new ATOM 552 N ASP A 39 -0.504 5.113 1.198 1.00 0.00 N ATOM 553 CA ASP A 39 0.425 6.164 1.577 1.00 0.00 C ATOM 554 C ASP A 39 -0.010 7.481 0.931 1.00 0.00 C ATOM 555 O ASP A 39 -0.529 7.488 -0.184 1.00 0.00 O ATOM 556 CB ASP A 39 1.842 5.847 1.096 1.00 0.00 C ATOM 557 CG ASP A 39 2.888 6.917 1.415 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.981 7.875 0.618 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.572 6.752 2.449 1.00 0.00 O ATOM 0 H ASP A 39 -1.265 5.415 0.590 1.00 0.00 H new ATOM 0 HA ASP A 39 0.422 6.240 2.664 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.159 4.905 1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.818 5.695 0.017 1.00 0.00 H new ATOM 564 N SER A 40 0.217 8.564 1.660 1.00 0.00 N ATOM 565 CA SER A 40 -0.145 9.884 1.171 1.00 0.00 C ATOM 566 C SER A 40 0.943 10.895 1.540 1.00 0.00 C ATOM 567 O SER A 40 0.714 12.103 1.494 1.00 0.00 O ATOM 568 CB SER A 40 -1.496 10.329 1.736 1.00 0.00 C ATOM 569 OG SER A 40 -1.467 10.451 3.155 1.00 0.00 O ATOM 0 H SER A 40 0.647 8.555 2.585 1.00 0.00 H new ATOM 0 HA SER A 40 -0.234 9.834 0.086 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.776 11.286 1.296 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.263 9.610 1.450 1.00 0.00 H new ATOM 0 HG SER A 40 -2.347 10.738 3.477 1.00 0.00 H new ATOM 575 N ARG A 41 2.103 10.364 1.896 1.00 0.00 N ATOM 576 CA ARG A 41 3.227 11.205 2.272 1.00 0.00 C ATOM 577 C ARG A 41 3.667 12.065 1.085 1.00 0.00 C ATOM 578 O ARG A 41 4.103 13.201 1.265 1.00 0.00 O ATOM 579 CB ARG A 41 4.411 10.361 2.748 1.00 0.00 C ATOM 580 CG ARG A 41 5.159 11.059 3.886 1.00 0.00 C ATOM 581 CD ARG A 41 6.452 11.701 3.380 1.00 0.00 C ATOM 582 NE ARG A 41 7.345 12.007 4.520 1.00 0.00 N ATOM 583 CZ ARG A 41 8.512 12.656 4.407 1.00 0.00 C ATOM 584 NH1 ARG A 41 8.934 13.070 3.204 1.00 0.00 N ATOM 585 NH2 ARG A 41 9.256 12.891 5.496 1.00 0.00 N ATOM 0 H ARG A 41 2.289 9.362 1.932 1.00 0.00 H new ATOM 0 HA ARG A 41 2.901 11.848 3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.056 9.387 3.085 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.092 10.182 1.916 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.520 11.822 4.332 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.390 10.338 4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.954 11.028 2.685 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.224 12.614 2.831 1.00 0.00 H new ATOM 0 HE ARG A 41 7.054 11.705 5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.367 12.891 2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.822 13.564 3.117 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.934 12.576 6.411 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.144 13.385 5.410 1.00 0.00 H new ATOM 599 N ILE A 42 3.537 11.490 -0.101 1.00 0.00 N ATOM 600 CA ILE A 42 3.915 12.190 -1.317 1.00 0.00 C ATOM 601 C ILE A 42 3.131 11.613 -2.498 1.00 0.00 C ATOM 602 O ILE A 42 3.100 10.399 -2.693 1.00 0.00 O ATOM 603 CB ILE A 42 5.433 12.150 -1.508 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.046 10.956 -0.774 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.074 13.473 -1.086 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.498 9.636 -1.320 1.00 0.00 C ATOM 0 H ILE A 42 3.175 10.547 -0.246 1.00 0.00 H new ATOM 0 HA ILE A 42 3.653 13.246 -1.246 1.00 0.00 H new ATOM 0 HB ILE A 42 5.640 12.017 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.130 10.976 -0.882 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.830 11.030 0.292 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.153 13.417 -1.232 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.667 14.284 -1.691 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.859 13.662 -0.034 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.950 8.804 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.416 9.609 -1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.737 9.554 -2.380 1.00 0.00 H new ATOM 618 N PRO A 43 2.501 12.534 -3.274 1.00 0.00 N ATOM 619 CA PRO A 43 1.719 12.129 -4.430 1.00 0.00 C ATOM 620 C PRO A 43 2.628 11.721 -5.592 1.00 0.00 C ATOM 621 O PRO A 43 2.285 10.835 -6.372 1.00 0.00 O ATOM 622 CB PRO A 43 0.845 13.330 -4.754 1.00 0.00 C ATOM 623 CG PRO A 43 1.496 14.517 -4.064 1.00 0.00 C ATOM 624 CD PRO A 43 2.515 13.980 -3.074 1.00 0.00 C ATOM 0 HA PRO A 43 1.107 11.248 -4.236 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.784 13.489 -5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.173 13.180 -4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.979 15.165 -4.795 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.746 15.119 -3.551 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.505 14.396 -3.260 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.247 14.241 -2.050 1.00 0.00 H new ATOM 632 N GLY A 44 3.770 12.388 -5.669 1.00 0.00 N ATOM 633 CA GLY A 44 4.732 12.107 -6.722 1.00 0.00 C ATOM 634 C GLY A 44 4.918 10.599 -6.905 1.00 0.00 C ATOM 635 O GLY A 44 5.245 10.138 -7.998 1.00 0.00 O ATOM 0 H GLY A 44 4.051 13.122 -5.019 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.393 12.552 -7.658 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.689 12.568 -6.478 1.00 0.00 H new ATOM 639 N VAL A 45 4.703 9.872 -5.818 1.00 0.00 N ATOM 640 CA VAL A 45 4.843 8.426 -5.845 1.00 0.00 C ATOM 641 C VAL A 45 3.455 7.783 -5.813 1.00 0.00 C ATOM 642 O VAL A 45 2.453 8.470 -5.624 1.00 0.00 O ATOM 643 CB VAL A 45 5.742 7.967 -4.695 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.721 9.070 -4.290 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.909 7.506 -3.498 1.00 0.00 C ATOM 0 H VAL A 45 4.433 10.258 -4.913 1.00 0.00 H new ATOM 0 HA VAL A 45 5.328 8.106 -6.767 1.00 0.00 H new ATOM 0 HB VAL A 45 6.325 7.115 -5.045 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.348 8.717 -3.471 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.349 9.330 -5.142 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.165 9.950 -3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.573 7.185 -2.695 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.288 8.330 -3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.272 6.673 -3.797 1.00 0.00 H new ATOM 655 N PRO A 46 3.442 6.437 -6.005 1.00 0.00 N ATOM 656 CA PRO A 46 2.193 5.693 -6.000 1.00 0.00 C ATOM 657 C PRO A 46 1.658 5.530 -4.576 1.00 0.00 C ATOM 658 O PRO A 46 1.971 4.551 -3.899 1.00 0.00 O ATOM 659 CB PRO A 46 2.523 4.367 -6.666 1.00 0.00 C ATOM 660 CG PRO A 46 4.035 4.232 -6.600 1.00 0.00 C ATOM 661 CD PRO A 46 4.609 5.590 -6.232 1.00 0.00 C ATOM 0 HA PRO A 46 1.395 6.206 -6.537 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.034 3.539 -6.152 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.174 4.351 -7.699 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.319 3.484 -5.860 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.431 3.898 -7.559 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.232 5.528 -5.340 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.235 5.985 -7.032 1.00 0.00 H new ATOM 669 N TRP A 47 0.860 6.503 -4.162 1.00 0.00 N ATOM 670 CA TRP A 47 0.279 6.480 -2.831 1.00 0.00 C ATOM 671 C TRP A 47 0.071 5.018 -2.431 1.00 0.00 C ATOM 672 O TRP A 47 0.561 4.579 -1.391 1.00 0.00 O ATOM 673 CB TRP A 47 -1.010 7.302 -2.781 1.00 0.00 C ATOM 674 CG TRP A 47 -0.794 8.779 -2.446 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.287 9.532 -2.693 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.731 9.658 -1.788 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.116 10.826 -2.244 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.151 10.905 -1.676 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.027 9.407 -1.303 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.792 11.999 -1.083 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.654 10.511 -0.713 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.083 11.772 -0.593 1.00 0.00 C ATOM 0 H TRP A 47 0.602 7.313 -4.726 1.00 0.00 H new ATOM 0 HA TRP A 47 0.950 6.946 -2.110 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.513 7.229 -3.745 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.678 6.866 -2.039 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.180 9.171 -3.182 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.794 11.585 -2.316 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.501 8.440 -1.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.316 12.966 -1.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.652 10.373 -0.324 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.633 12.574 -0.123 1.00 0.00 H new ATOM 693 N CYS A 48 -0.655 4.303 -3.278 1.00 0.00 N ATOM 694 CA CYS A 48 -0.933 2.900 -3.026 1.00 0.00 C ATOM 695 C CYS A 48 0.145 2.064 -3.720 1.00 0.00 C ATOM 696 O CYS A 48 0.208 2.022 -4.947 1.00 0.00 O ATOM 697 CB CYS A 48 -2.340 2.511 -3.485 1.00 0.00 C ATOM 698 SG CYS A 48 -3.029 1.024 -2.671 1.00 0.00 S ATOM 0 H CYS A 48 -1.059 4.670 -4.140 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.906 2.708 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.011 3.351 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.322 2.343 -4.562 1.00 0.00 H new ATOM 703 N PHE A 49 0.966 1.421 -2.903 1.00 0.00 N ATOM 704 CA PHE A 49 2.038 0.589 -3.423 1.00 0.00 C ATOM 705 C PHE A 49 2.077 -0.764 -2.709 1.00 0.00 C ATOM 706 O PHE A 49 1.481 -0.927 -1.646 1.00 0.00 O ATOM 707 CB PHE A 49 3.349 1.330 -3.156 1.00 0.00 C ATOM 708 CG PHE A 49 3.466 1.897 -1.739 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.602 1.056 -0.679 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.435 3.242 -1.540 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.711 1.582 0.635 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.544 3.768 -0.226 1.00 0.00 C ATOM 713 CZ PHE A 49 3.680 2.927 0.834 1.00 0.00 C ATOM 0 H PHE A 49 0.911 1.459 -1.885 1.00 0.00 H new ATOM 0 HA PHE A 49 1.884 0.405 -4.486 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.182 0.650 -3.334 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.446 2.146 -3.872 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.627 -0.012 -0.837 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.327 3.910 -2.382 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.819 0.914 1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.519 4.836 -0.068 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.763 3.327 1.834 1.00 0.00 H new ATOM 723 N LYS A 50 2.785 -1.701 -3.323 1.00 0.00 N ATOM 724 CA LYS A 50 2.909 -3.035 -2.760 1.00 0.00 C ATOM 725 C LYS A 50 3.657 -2.953 -1.428 1.00 0.00 C ATOM 726 O LYS A 50 4.329 -1.962 -1.149 1.00 0.00 O ATOM 727 CB LYS A 50 3.555 -3.985 -3.771 1.00 0.00 C ATOM 728 CG LYS A 50 2.812 -3.950 -5.108 1.00 0.00 C ATOM 729 CD LYS A 50 3.087 -5.217 -5.921 1.00 0.00 C ATOM 730 CE LYS A 50 2.207 -6.375 -5.448 1.00 0.00 C ATOM 731 NZ LYS A 50 2.012 -7.357 -6.538 1.00 0.00 N ATOM 0 H LYS A 50 3.279 -1.563 -4.205 1.00 0.00 H new ATOM 0 HA LYS A 50 1.925 -3.453 -2.549 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.598 -3.706 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.551 -5.001 -3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.741 -3.853 -4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.122 -3.074 -5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.901 -5.023 -6.977 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.137 -5.492 -5.827 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.668 -6.863 -4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.241 -5.994 -5.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.412 -8.137 -6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.552 -6.892 -7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.935 -7.734 -6.835 1.00 0.00 H new ATOM 745 N PRO A 51 3.511 -4.037 -0.620 1.00 0.00 N ATOM 746 CA PRO A 51 4.164 -4.098 0.676 1.00 0.00 C ATOM 747 C PRO A 51 5.662 -4.371 0.523 1.00 0.00 C ATOM 748 O PRO A 51 6.056 -5.367 -0.081 1.00 0.00 O ATOM 749 CB PRO A 51 3.435 -5.196 1.434 1.00 0.00 C ATOM 750 CG PRO A 51 2.714 -6.021 0.380 1.00 0.00 C ATOM 751 CD PRO A 51 2.722 -5.230 -0.918 1.00 0.00 C ATOM 0 HA PRO A 51 4.109 -3.154 1.219 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.135 -5.811 2.000 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.730 -4.774 2.150 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.209 -6.983 0.244 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.691 -6.230 0.693 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.166 -5.806 -1.730 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.710 -4.968 -1.229 1.00 0.00 H new ATOM 759 N LEU A 52 6.456 -3.468 1.081 1.00 0.00 N ATOM 760 CA LEU A 52 7.901 -3.600 1.013 1.00 0.00 C ATOM 761 C LEU A 52 8.282 -5.076 1.141 1.00 0.00 C ATOM 762 O LEU A 52 7.714 -5.799 1.958 1.00 0.00 O ATOM 763 CB LEU A 52 8.570 -2.700 2.055 1.00 0.00 C ATOM 764 CG LEU A 52 10.033 -3.015 2.373 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.690 -1.860 3.131 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.157 -4.340 3.128 1.00 0.00 C ATOM 0 H LEU A 52 6.126 -2.643 1.582 1.00 0.00 H new ATOM 0 HA LEU A 52 8.269 -3.259 0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.508 -1.668 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.997 -2.760 2.980 1.00 0.00 H new ATOM 0 HG LEU A 52 10.570 -3.129 1.432 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.729 -2.110 3.345 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.651 -0.957 2.522 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.158 -1.690 4.067 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.207 -4.540 3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.601 -4.279 4.064 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.751 -5.146 2.517 1.00 0.00 H new ATOM 778 N GLN A 53 9.240 -5.480 0.320 1.00 0.00 N ATOM 779 CA GLN A 53 9.703 -6.857 0.331 1.00 0.00 C ATOM 780 C GLN A 53 10.261 -7.219 1.709 1.00 0.00 C ATOM 781 O GLN A 53 11.473 -7.208 1.914 1.00 0.00 O ATOM 782 CB GLN A 53 10.747 -7.093 -0.762 1.00 0.00 C ATOM 783 CG GLN A 53 11.803 -5.986 -0.761 1.00 0.00 C ATOM 784 CD GLN A 53 11.499 -4.938 -1.833 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.406 -5.229 -3.014 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.352 -3.704 -1.357 1.00 0.00 N ATOM 0 H GLN A 53 9.708 -4.878 -0.357 1.00 0.00 H new ATOM 0 HA GLN A 53 8.853 -7.507 0.123 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.228 -8.059 -0.608 1.00 0.00 H new ATOM 0 HB3 GLN A 53 10.257 -7.132 -1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.835 -5.510 0.219 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.788 -6.418 -0.938 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.443 -3.529 -0.356 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.149 -2.933 -1.993 1.00 0.00 H new