USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -8.33! C(o=-8.3!,f=-5.6!) USER MOD Single : A 27 THR OG1 : rot 150:sc= -2.35! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -2.28! X(o=-2.3!,f=-1.9) USER MOD Single : A 33 ASN : amide:sc= -0.117 X(o=-0.12,f=0) 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= -0.307 X(o=-0.31,f=0.0054) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.457 -3.143 6.558 1.00 0.00 N ATOM 130 CA GLN A 10 5.196 -3.598 5.203 1.00 0.00 C ATOM 131 C GLN A 10 5.021 -2.402 4.265 1.00 0.00 C ATOM 132 O GLN A 10 5.342 -2.485 3.080 1.00 0.00 O ATOM 133 CB GLN A 10 3.971 -4.513 5.158 1.00 0.00 C ATOM 134 CG GLN A 10 2.728 -3.791 5.682 1.00 0.00 C ATOM 135 CD GLN A 10 2.266 -4.391 7.012 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.655 -5.445 7.068 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.591 -3.661 8.076 1.00 0.00 N ATOM 0 HA GLN A 10 6.055 -4.178 4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.798 -4.845 4.134 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.157 -5.405 5.756 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.947 -2.731 5.813 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.925 -3.862 4.948 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.104 -2.787 7.958 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.327 -3.975 9.010 1.00 0.00 H new ATOM 146 N CYS A 11 4.513 -1.316 4.831 1.00 0.00 N ATOM 147 CA CYS A 11 4.292 -0.105 4.060 1.00 0.00 C ATOM 148 C CYS A 11 5.292 0.953 4.530 1.00 0.00 C ATOM 149 O CYS A 11 4.928 2.110 4.735 1.00 0.00 O ATOM 150 CB CYS A 11 2.847 0.384 4.177 1.00 0.00 C ATOM 151 SG CYS A 11 1.621 -0.924 4.543 1.00 0.00 S ATOM 0 H CYS A 11 4.249 -1.250 5.814 1.00 0.00 H new ATOM 0 HA CYS A 11 4.452 -0.310 3.002 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.796 1.139 4.961 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.567 0.874 3.244 1.00 0.00 H new ATOM 156 N ALA A 12 6.534 0.519 4.688 1.00 0.00 N ATOM 157 CA ALA A 12 7.590 1.414 5.131 1.00 0.00 C ATOM 158 C ALA A 12 8.629 1.559 4.018 1.00 0.00 C ATOM 159 O ALA A 12 9.822 1.366 4.249 1.00 0.00 O ATOM 160 CB ALA A 12 8.197 0.884 6.431 1.00 0.00 C ATOM 0 H ALA A 12 6.833 -0.441 4.517 1.00 0.00 H new ATOM 0 HA ALA A 12 7.190 2.406 5.340 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.989 1.555 6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.424 0.828 7.197 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.611 -0.110 6.260 1.00 0.00 H new ATOM 166 N VAL A 13 8.139 1.897 2.834 1.00 0.00 N ATOM 167 CA VAL A 13 9.011 2.070 1.685 1.00 0.00 C ATOM 168 C VAL A 13 9.438 3.536 1.590 1.00 0.00 C ATOM 169 O VAL A 13 8.705 4.429 2.012 1.00 0.00 O ATOM 170 CB VAL A 13 8.314 1.568 0.419 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.294 0.818 -0.486 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.109 0.692 0.767 1.00 0.00 C ATOM 0 H VAL A 13 7.149 2.056 2.646 1.00 0.00 H new ATOM 0 HA VAL A 13 9.916 1.474 1.800 1.00 0.00 H new ATOM 0 HB VAL A 13 7.949 2.437 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.773 0.472 -1.379 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.106 1.485 -0.775 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.702 -0.038 0.051 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.632 0.348 -0.151 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.441 -0.169 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.395 1.271 1.352 1.00 0.00 H new ATOM 182 N PRO A 14 10.655 3.745 1.020 1.00 0.00 N ATOM 183 CA PRO A 14 11.189 5.087 0.865 1.00 0.00 C ATOM 184 C PRO A 14 10.488 5.828 -0.277 1.00 0.00 C ATOM 185 O PRO A 14 10.819 6.975 -0.572 1.00 0.00 O ATOM 186 CB PRO A 14 12.677 4.893 0.622 1.00 0.00 C ATOM 187 CG PRO A 14 12.843 3.446 0.188 1.00 0.00 C ATOM 188 CD PRO A 14 11.552 2.712 0.509 1.00 0.00 C ATOM 0 HA PRO A 14 11.020 5.711 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.039 5.575 -0.147 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.250 5.098 1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.059 3.390 -0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.683 2.986 0.708 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.138 2.232 -0.378 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.716 1.928 1.249 1.00 0.00 H new ATOM 196 N ALA A 15 9.533 5.141 -0.886 1.00 0.00 N ATOM 197 CA ALA A 15 8.783 5.719 -1.988 1.00 0.00 C ATOM 198 C ALA A 15 9.514 5.434 -3.302 1.00 0.00 C ATOM 199 O ALA A 15 8.891 5.361 -4.360 1.00 0.00 O ATOM 200 CB ALA A 15 8.588 7.216 -1.743 1.00 0.00 C ATOM 0 H ALA A 15 9.261 4.190 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 15 7.793 5.268 -2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.025 7.650 -2.570 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.039 7.364 -0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.561 7.703 -1.671 1.00 0.00 H new ATOM 206 N LYS A 16 10.825 5.280 -3.191 1.00 0.00 N ATOM 207 CA LYS A 16 11.647 5.004 -4.357 1.00 0.00 C ATOM 208 C LYS A 16 11.715 3.492 -4.583 1.00 0.00 C ATOM 209 O LYS A 16 12.475 3.020 -5.427 1.00 0.00 O ATOM 210 CB LYS A 16 13.019 5.667 -4.214 1.00 0.00 C ATOM 211 CG LYS A 16 13.795 5.073 -3.037 1.00 0.00 C ATOM 212 CD LYS A 16 14.758 3.982 -3.509 1.00 0.00 C ATOM 213 CE LYS A 16 15.956 4.589 -4.243 1.00 0.00 C ATOM 214 NZ LYS A 16 16.872 3.524 -4.709 1.00 0.00 N ATOM 0 H LYS A 16 11.338 5.341 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 16 11.199 5.440 -5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.589 5.534 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.895 6.740 -4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.353 5.861 -2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.098 4.657 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.106 3.404 -2.653 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.235 3.290 -4.169 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.610 5.177 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.489 5.271 -3.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.679 3.953 -5.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.217 2.980 -3.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.365 2.889 -5.358 1.00 0.00 H new ATOM 228 N ASP A 17 10.910 2.775 -3.813 1.00 0.00 N ATOM 229 CA ASP A 17 10.869 1.326 -3.918 1.00 0.00 C ATOM 230 C ASP A 17 9.412 0.867 -4.004 1.00 0.00 C ATOM 231 O ASP A 17 9.106 -0.293 -3.730 1.00 0.00 O ATOM 232 CB ASP A 17 11.501 0.667 -2.690 1.00 0.00 C ATOM 233 CG ASP A 17 12.698 -0.238 -2.987 1.00 0.00 C ATOM 234 OD1 ASP A 17 13.151 -0.216 -4.152 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.133 -0.932 -2.042 1.00 0.00 O ATOM 0 H ASP A 17 10.281 3.170 -3.114 1.00 0.00 H new ATOM 0 HA ASP A 17 11.425 1.036 -4.809 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.818 1.449 -1.999 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.738 0.080 -2.178 1.00 0.00 H new ATOM 240 N ARG A 18 8.552 1.800 -4.385 1.00 0.00 N ATOM 241 CA ARG A 18 7.135 1.505 -4.511 1.00 0.00 C ATOM 242 C ARG A 18 6.870 0.706 -5.788 1.00 0.00 C ATOM 243 O ARG A 18 7.417 1.019 -6.845 1.00 0.00 O ATOM 244 CB ARG A 18 6.305 2.790 -4.540 1.00 0.00 C ATOM 245 CG ARG A 18 6.806 3.789 -3.495 1.00 0.00 C ATOM 246 CD ARG A 18 6.162 3.525 -2.132 1.00 0.00 C ATOM 247 NE ARG A 18 5.771 4.805 -1.500 1.00 0.00 N ATOM 248 CZ ARG A 18 5.695 4.998 -0.176 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.984 3.994 0.664 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.331 6.193 0.307 1.00 0.00 N ATOM 0 H ARG A 18 8.809 2.761 -4.611 1.00 0.00 H new ATOM 0 HA ARG A 18 6.841 0.916 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.357 3.239 -5.532 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.257 2.555 -4.351 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.890 3.718 -3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.578 4.805 -3.819 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.287 2.887 -2.252 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.860 2.990 -1.488 1.00 0.00 H new ATOM 0 HE ARG A 18 5.545 5.590 -2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.261 3.084 0.295 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.927 4.140 1.672 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.112 6.956 -0.333 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.273 6.340 1.315 1.00 0.00 H new ATOM 264 N VAL A 19 6.031 -0.310 -5.650 1.00 0.00 N ATOM 265 CA VAL A 19 5.687 -1.156 -6.780 1.00 0.00 C ATOM 266 C VAL A 19 4.370 -0.673 -7.391 1.00 0.00 C ATOM 267 O VAL A 19 3.925 -1.198 -8.410 1.00 0.00 O ATOM 268 CB VAL A 19 5.641 -2.621 -6.342 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.411 -3.545 -7.540 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.914 -3.008 -5.587 1.00 0.00 C ATOM 0 H VAL A 19 5.579 -0.566 -4.772 1.00 0.00 H new ATOM 0 HA VAL A 19 6.450 -1.086 -7.555 1.00 0.00 H new ATOM 0 HB VAL A 19 4.799 -2.740 -5.661 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.383 -4.580 -7.201 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.464 -3.293 -8.017 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.223 -3.420 -8.257 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.855 -4.054 -5.287 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.779 -2.864 -6.234 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.016 -2.382 -4.701 1.00 0.00 H new ATOM 280 N ASP A 20 3.784 0.322 -6.742 1.00 0.00 N ATOM 281 CA ASP A 20 2.527 0.882 -7.209 1.00 0.00 C ATOM 282 C ASP A 20 1.523 -0.249 -7.436 1.00 0.00 C ATOM 283 O ASP A 20 1.597 -0.958 -8.439 1.00 0.00 O ATOM 284 CB ASP A 20 2.712 1.623 -8.534 1.00 0.00 C ATOM 285 CG ASP A 20 1.420 1.905 -9.304 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.369 1.992 -8.635 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.514 2.026 -10.545 1.00 0.00 O ATOM 0 H ASP A 20 4.156 0.755 -5.897 1.00 0.00 H new ATOM 0 HA ASP A 20 2.168 1.580 -6.453 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.213 2.570 -8.336 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.376 1.038 -9.170 1.00 0.00 H new ATOM 292 N CYS A 21 0.607 -0.384 -6.488 1.00 0.00 N ATOM 293 CA CYS A 21 -0.411 -1.417 -6.573 1.00 0.00 C ATOM 294 C CYS A 21 -1.374 -1.052 -7.704 1.00 0.00 C ATOM 295 O CYS A 21 -2.000 -1.928 -8.298 1.00 0.00 O ATOM 296 CB CYS A 21 -1.140 -1.604 -5.240 1.00 0.00 C ATOM 297 SG CYS A 21 -1.614 -3.330 -4.859 1.00 0.00 S ATOM 0 H CYS A 21 0.549 0.205 -5.657 1.00 0.00 H new ATOM 0 HA CYS A 21 0.058 -2.376 -6.793 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.502 -1.232 -4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.039 -0.988 -5.244 1.00 0.00 H new ATOM 302 N GLY A 22 -1.463 0.243 -7.967 1.00 0.00 N ATOM 303 CA GLY A 22 -2.339 0.735 -9.017 1.00 0.00 C ATOM 304 C GLY A 22 -3.809 0.607 -8.609 1.00 0.00 C ATOM 305 O GLY A 22 -4.446 -0.408 -8.884 1.00 0.00 O ATOM 0 H GLY A 22 -0.943 0.967 -7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.107 1.778 -9.230 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.162 0.175 -9.935 1.00 0.00 H new ATOM 309 N TYR A 23 -4.303 1.651 -7.960 1.00 0.00 N ATOM 310 CA TYR A 23 -5.685 1.668 -7.512 1.00 0.00 C ATOM 311 C TYR A 23 -6.324 3.037 -7.757 1.00 0.00 C ATOM 312 O TYR A 23 -5.644 4.061 -7.709 1.00 0.00 O ATOM 313 CB TYR A 23 -5.643 1.400 -6.006 1.00 0.00 C ATOM 314 CG TYR A 23 -5.771 -0.078 -5.634 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.936 -0.763 -5.916 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.721 -0.727 -5.016 1.00 0.00 C ATOM 317 CE1 TYR A 23 -7.056 -2.154 -5.565 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.842 -2.119 -4.665 1.00 0.00 C ATOM 319 CZ TYR A 23 -6.003 -2.764 -4.957 1.00 0.00 C ATOM 320 OH TYR A 23 -6.116 -4.078 -4.626 1.00 0.00 O ATOM 0 H TYR A 23 -3.771 2.491 -7.734 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.273 0.926 -8.053 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.706 1.785 -5.605 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.448 1.956 -5.526 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.757 -0.255 -6.400 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.809 -0.192 -4.796 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.962 -2.701 -5.780 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -4.029 -2.639 -4.181 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.287 -4.380 -4.199 1.00 0.00 H new ATOM 330 N PRO A 24 -7.658 3.009 -8.021 1.00 0.00 N ATOM 331 CA PRO A 24 -8.396 4.235 -8.273 1.00 0.00 C ATOM 332 C PRO A 24 -8.634 5.009 -6.975 1.00 0.00 C ATOM 333 O PRO A 24 -8.017 6.048 -6.746 1.00 0.00 O ATOM 334 CB PRO A 24 -9.686 3.786 -8.942 1.00 0.00 C ATOM 335 CG PRO A 24 -9.830 2.308 -8.620 1.00 0.00 C ATOM 336 CD PRO A 24 -8.495 1.815 -8.085 1.00 0.00 C ATOM 0 HA PRO A 24 -7.852 4.930 -8.912 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.538 4.352 -8.566 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.645 3.949 -10.019 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.617 2.153 -7.882 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.114 1.749 -9.512 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.607 1.357 -7.102 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.060 1.061 -8.741 1.00 0.00 H new ATOM 344 N HIS A 25 -9.529 4.472 -6.159 1.00 0.00 N ATOM 345 CA HIS A 25 -9.856 5.100 -4.890 1.00 0.00 C ATOM 346 C HIS A 25 -8.941 4.549 -3.795 1.00 0.00 C ATOM 347 O HIS A 25 -9.315 3.625 -3.075 1.00 0.00 O ATOM 348 CB HIS A 25 -11.341 4.927 -4.565 1.00 0.00 C ATOM 349 CG HIS A 25 -11.714 3.533 -4.120 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.855 3.261 -3.386 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.086 2.338 -4.314 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.901 1.957 -3.153 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.804 1.387 -3.729 1.00 0.00 N ATOM 0 H HIS A 25 -10.038 3.609 -6.352 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.681 6.174 -4.955 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.616 5.633 -3.781 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.928 5.185 -5.447 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -13.543 3.947 -3.077 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.161 2.190 -4.852 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.672 1.437 -2.604 1.00 0.00 H new ATOM 362 N VAL A 26 -7.759 5.141 -3.703 1.00 0.00 N ATOM 363 CA VAL A 26 -6.788 4.721 -2.707 1.00 0.00 C ATOM 364 C VAL A 26 -6.908 5.617 -1.473 1.00 0.00 C ATOM 365 O VAL A 26 -6.709 6.828 -1.559 1.00 0.00 O ATOM 366 CB VAL A 26 -5.383 4.724 -3.313 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.251 3.652 -4.397 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.026 6.106 -3.862 1.00 0.00 C ATOM 0 H VAL A 26 -7.452 5.908 -4.302 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.988 3.699 -2.387 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.675 4.486 -2.519 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.243 3.676 -4.811 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.442 2.670 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.974 3.845 -5.190 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.023 6.081 -4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.741 6.386 -4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.060 6.838 -3.055 1.00 0.00 H new ATOM 378 N THR A 27 -7.235 4.988 -0.354 1.00 0.00 N ATOM 379 CA THR A 27 -7.384 5.714 0.896 1.00 0.00 C ATOM 380 C THR A 27 -6.567 5.045 2.003 1.00 0.00 C ATOM 381 O THR A 27 -6.068 3.934 1.826 1.00 0.00 O ATOM 382 CB THR A 27 -8.878 5.805 1.214 1.00 0.00 C ATOM 383 OG1 THR A 27 -9.200 4.520 1.741 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.739 5.917 -0.045 1.00 0.00 C ATOM 0 H THR A 27 -7.401 3.984 -0.287 1.00 0.00 H new ATOM 0 HA THR A 27 -6.991 6.728 0.814 1.00 0.00 H new ATOM 0 HB THR A 27 -9.060 6.667 1.856 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.933 4.605 2.386 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.790 5.979 0.237 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.459 6.813 -0.599 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.583 5.039 -0.672 1.00 0.00 H new ATOM 392 N PRO A 28 -6.453 5.766 3.150 1.00 0.00 N ATOM 393 CA PRO A 28 -5.705 5.254 4.285 1.00 0.00 C ATOM 394 C PRO A 28 -6.491 4.160 5.011 1.00 0.00 C ATOM 395 O PRO A 28 -6.470 4.087 6.239 1.00 0.00 O ATOM 396 CB PRO A 28 -5.433 6.469 5.158 1.00 0.00 C ATOM 397 CG PRO A 28 -6.431 7.528 4.720 1.00 0.00 C ATOM 398 CD PRO A 28 -7.031 7.084 3.395 1.00 0.00 C ATOM 0 HA PRO A 28 -4.771 4.774 3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.558 6.227 6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.409 6.820 5.030 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.212 7.650 5.471 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.939 8.495 4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.119 7.036 3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.782 7.781 2.594 1.00 0.00 H new ATOM 406 N LYS A 29 -7.165 3.337 4.222 1.00 0.00 N ATOM 407 CA LYS A 29 -7.956 2.251 4.774 1.00 0.00 C ATOM 408 C LYS A 29 -8.547 1.424 3.630 1.00 0.00 C ATOM 409 O LYS A 29 -8.622 0.199 3.719 1.00 0.00 O ATOM 410 CB LYS A 29 -9.005 2.793 5.747 1.00 0.00 C ATOM 411 CG LYS A 29 -9.381 1.739 6.790 1.00 0.00 C ATOM 412 CD LYS A 29 -10.725 1.089 6.454 1.00 0.00 C ATOM 413 CE LYS A 29 -11.889 1.935 6.975 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.683 1.172 7.963 1.00 0.00 N ATOM 0 H LYS A 29 -7.180 3.401 3.204 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.327 1.581 5.360 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.619 3.682 6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.895 3.098 5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.605 0.975 6.836 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.433 2.200 7.776 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.814 0.967 5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.771 0.092 6.892 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.507 2.847 7.433 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.526 2.239 6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.469 1.761 8.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.063 0.314 7.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.076 0.904 8.764 1.00 0.00 H new ATOM 428 N GLU A 30 -8.952 2.126 2.582 1.00 0.00 N ATOM 429 CA GLU A 30 -9.534 1.472 1.423 1.00 0.00 C ATOM 430 C GLU A 30 -8.437 0.842 0.562 1.00 0.00 C ATOM 431 O GLU A 30 -8.592 -0.276 0.073 1.00 0.00 O ATOM 432 CB GLU A 30 -10.377 2.453 0.605 1.00 0.00 C ATOM 433 CG GLU A 30 -11.212 1.717 -0.444 1.00 0.00 C ATOM 434 CD GLU A 30 -12.691 2.094 -0.331 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.956 3.302 -0.154 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.522 1.165 -0.424 1.00 0.00 O ATOM 0 H GLU A 30 -8.888 3.142 2.511 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.195 0.679 1.772 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.034 3.015 1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.726 3.176 0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.846 1.961 -1.441 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.097 0.641 -0.316 1.00 0.00 H new ATOM 443 N CYS A 31 -7.353 1.588 0.403 1.00 0.00 N ATOM 444 CA CYS A 31 -6.231 1.116 -0.390 1.00 0.00 C ATOM 445 C CYS A 31 -5.618 -0.095 0.317 1.00 0.00 C ATOM 446 O CYS A 31 -5.176 -1.040 -0.335 1.00 0.00 O ATOM 447 CB CYS A 31 -5.200 2.222 -0.625 1.00 0.00 C ATOM 448 SG CYS A 31 -3.487 1.632 -0.887 1.00 0.00 S ATOM 0 H CYS A 31 -7.228 2.515 0.810 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.581 0.819 -1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.505 2.805 -1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.210 2.896 0.231 1.00 0.00 H new ATOM 453 N ASN A 32 -5.611 -0.026 1.640 1.00 0.00 N ATOM 454 CA ASN A 32 -5.060 -1.105 2.442 1.00 0.00 C ATOM 455 C ASN A 32 -6.128 -2.183 2.642 1.00 0.00 C ATOM 456 O ASN A 32 -5.854 -3.234 3.220 1.00 0.00 O ATOM 457 CB ASN A 32 -4.632 -0.602 3.822 1.00 0.00 C ATOM 458 CG ASN A 32 -5.458 -1.263 4.927 1.00 0.00 C ATOM 459 OD1 ASN A 32 -4.964 -2.043 5.725 1.00 0.00 O ATOM 460 ND2 ASN A 32 -6.739 -0.908 4.930 1.00 0.00 N ATOM 0 H ASN A 32 -5.978 0.760 2.177 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.192 -1.505 1.918 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.574 -0.813 3.978 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.752 0.480 3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.373 -1.294 5.629 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.087 -0.250 4.233 1.00 0.00 H new ATOM 467 N ASN A 33 -7.323 -1.885 2.154 1.00 0.00 N ATOM 468 CA ASN A 33 -8.433 -2.815 2.272 1.00 0.00 C ATOM 469 C ASN A 33 -8.599 -3.574 0.954 1.00 0.00 C ATOM 470 O ASN A 33 -8.885 -4.770 0.954 1.00 0.00 O ATOM 471 CB ASN A 33 -9.742 -2.077 2.560 1.00 0.00 C ATOM 472 CG ASN A 33 -10.938 -3.025 2.465 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.248 -3.769 3.381 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.592 -2.957 1.309 1.00 0.00 N ATOM 0 H ASN A 33 -7.547 -1.012 1.676 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.215 -3.497 3.094 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.703 -1.634 3.555 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.865 -1.258 1.851 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.406 -3.550 1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.279 -2.312 0.583 1.00 0.00 H new ATOM 481 N ARG A 34 -8.413 -2.847 -0.138 1.00 0.00 N ATOM 482 CA ARG A 34 -8.538 -3.437 -1.460 1.00 0.00 C ATOM 483 C ARG A 34 -7.559 -4.602 -1.617 1.00 0.00 C ATOM 484 O ARG A 34 -7.801 -5.520 -2.399 1.00 0.00 O ATOM 485 CB ARG A 34 -8.267 -2.402 -2.554 1.00 0.00 C ATOM 486 CG ARG A 34 -9.211 -2.599 -3.741 1.00 0.00 C ATOM 487 CD ARG A 34 -10.669 -2.653 -3.280 1.00 0.00 C ATOM 488 NE ARG A 34 -11.529 -1.919 -4.235 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.868 -1.904 -4.181 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.508 -2.581 -3.218 1.00 0.00 N ATOM 491 NH2 ARG A 34 -13.567 -1.210 -5.090 1.00 0.00 N ATOM 0 H ARG A 34 -8.177 -1.855 -0.134 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.560 -3.800 -1.564 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.392 -1.398 -2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.233 -2.484 -2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.081 -1.784 -4.453 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.957 -3.521 -4.263 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -10.997 -3.690 -3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.761 -2.217 -2.285 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.074 -1.392 -4.981 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.976 -3.108 -2.525 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.527 -2.569 -3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.080 -0.694 -5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.586 -1.198 -5.049 1.00 0.00 H new ATOM 505 N GLY A 35 -6.474 -4.527 -0.860 1.00 0.00 N ATOM 506 CA GLY A 35 -5.457 -5.565 -0.904 1.00 0.00 C ATOM 507 C GLY A 35 -4.097 -4.982 -1.292 1.00 0.00 C ATOM 508 O GLY A 35 -3.620 -5.198 -2.405 1.00 0.00 O ATOM 0 H GLY A 35 -6.277 -3.764 -0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.385 -6.050 0.069 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.746 -6.333 -1.622 1.00 0.00 H new ATOM 512 N CYS A 36 -3.510 -4.255 -0.353 1.00 0.00 N ATOM 513 CA CYS A 36 -2.214 -3.640 -0.583 1.00 0.00 C ATOM 514 C CYS A 36 -1.928 -2.677 0.571 1.00 0.00 C ATOM 515 O CYS A 36 -2.502 -2.809 1.652 1.00 0.00 O ATOM 516 CB CYS A 36 -2.154 -2.937 -1.941 1.00 0.00 C ATOM 517 SG CYS A 36 -0.802 -3.501 -3.037 1.00 0.00 S ATOM 0 H CYS A 36 -3.908 -4.078 0.569 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.443 -4.410 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.104 -3.085 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.045 -1.865 -1.775 1.00 0.00 H new ATOM 522 N CYS A 37 -1.042 -1.729 0.303 1.00 0.00 N ATOM 523 CA CYS A 37 -0.673 -0.744 1.306 1.00 0.00 C ATOM 524 C CYS A 37 -0.978 0.647 0.748 1.00 0.00 C ATOM 525 O CYS A 37 -0.931 0.858 -0.463 1.00 0.00 O ATOM 526 CB CYS A 37 0.793 -0.883 1.723 1.00 0.00 C ATOM 527 SG CYS A 37 1.095 -2.076 3.078 1.00 0.00 S ATOM 0 H CYS A 37 -0.569 -1.622 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.257 -0.907 2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.376 -1.187 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.163 0.095 2.030 1.00 0.00 H new ATOM 532 N PHE A 38 -1.284 1.561 1.657 1.00 0.00 N ATOM 533 CA PHE A 38 -1.596 2.926 1.271 1.00 0.00 C ATOM 534 C PHE A 38 -0.537 3.900 1.791 1.00 0.00 C ATOM 535 O PHE A 38 0.353 3.509 2.545 1.00 0.00 O ATOM 536 CB PHE A 38 -2.945 3.273 1.904 1.00 0.00 C ATOM 537 CG PHE A 38 -3.348 4.740 1.745 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.973 5.155 0.610 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.083 5.630 2.739 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.347 6.517 0.463 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.457 6.992 2.592 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.081 7.406 1.457 1.00 0.00 C ATOM 0 H PHE A 38 -1.322 1.382 2.661 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.623 3.007 0.184 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.716 2.645 1.458 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.910 3.030 2.966 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.185 4.449 -0.179 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.588 5.301 3.641 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.843 6.847 -0.438 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.246 7.699 3.381 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.366 8.442 1.345 1.00 0.00 H new ATOM 552 N ASP A 39 -0.667 5.148 1.368 1.00 0.00 N ATOM 553 CA ASP A 39 0.268 6.181 1.782 1.00 0.00 C ATOM 554 C ASP A 39 -0.133 7.512 1.143 1.00 0.00 C ATOM 555 O ASP A 39 -0.550 7.549 -0.014 1.00 0.00 O ATOM 556 CB ASP A 39 1.691 5.848 1.329 1.00 0.00 C ATOM 557 CG ASP A 39 2.732 6.931 1.620 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.173 6.995 2.788 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.063 7.671 0.668 1.00 0.00 O ATOM 0 H ASP A 39 -1.406 5.468 0.742 1.00 0.00 H new ATOM 0 HA ASP A 39 0.241 6.245 2.870 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.004 4.924 1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.679 5.655 0.256 1.00 0.00 H new ATOM 564 N SER A 40 0.008 8.573 1.924 1.00 0.00 N ATOM 565 CA SER A 40 -0.334 9.903 1.449 1.00 0.00 C ATOM 566 C SER A 40 0.809 10.875 1.746 1.00 0.00 C ATOM 567 O SER A 40 0.622 12.090 1.705 1.00 0.00 O ATOM 568 CB SER A 40 -1.633 10.399 2.088 1.00 0.00 C ATOM 569 OG SER A 40 -1.509 10.549 3.500 1.00 0.00 O ATOM 0 H SER A 40 0.355 8.539 2.883 1.00 0.00 H new ATOM 0 HA SER A 40 -0.488 9.852 0.371 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.913 11.355 1.645 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.437 9.697 1.867 1.00 0.00 H new ATOM 0 HG SER A 40 -2.358 10.869 3.871 1.00 0.00 H new ATOM 575 N ARG A 41 1.968 10.303 2.039 1.00 0.00 N ATOM 576 CA ARG A 41 3.141 11.105 2.344 1.00 0.00 C ATOM 577 C ARG A 41 3.478 12.022 1.166 1.00 0.00 C ATOM 578 O ARG A 41 3.646 13.228 1.343 1.00 0.00 O ATOM 579 CB ARG A 41 4.349 10.217 2.651 1.00 0.00 C ATOM 580 CG ARG A 41 5.204 10.822 3.767 1.00 0.00 C ATOM 581 CD ARG A 41 5.516 9.782 4.844 1.00 0.00 C ATOM 582 NE ARG A 41 6.980 9.668 5.030 1.00 0.00 N ATOM 583 CZ ARG A 41 7.563 8.850 5.917 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.811 8.069 6.704 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.899 8.813 6.016 1.00 0.00 N ATOM 0 H ARG A 41 2.120 9.295 2.072 1.00 0.00 H new ATOM 0 HA ARG A 41 2.912 11.707 3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.010 9.224 2.946 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.952 10.094 1.752 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.134 11.208 3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.680 11.667 4.214 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.043 10.067 5.784 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.101 8.815 4.558 1.00 0.00 H new ATOM 0 HE ARG A 41 7.583 10.248 4.447 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.794 8.097 6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.255 7.447 7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.471 9.407 5.416 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.343 8.191 6.691 1.00 0.00 H new ATOM 599 N ILE A 42 3.566 11.416 -0.008 1.00 0.00 N ATOM 600 CA ILE A 42 3.880 12.163 -1.215 1.00 0.00 C ATOM 601 C ILE A 42 3.076 11.593 -2.385 1.00 0.00 C ATOM 602 O ILE A 42 2.971 10.377 -2.537 1.00 0.00 O ATOM 603 CB ILE A 42 5.390 12.181 -1.456 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.073 11.009 -0.748 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.994 13.527 -1.051 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.549 9.671 -1.272 1.00 0.00 C ATOM 0 H ILE A 42 3.425 10.416 -0.150 1.00 0.00 H new ATOM 0 HA ILE A 42 3.587 13.207 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 42 5.567 12.058 -2.525 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.151 11.066 -0.900 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.898 11.077 0.326 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.069 13.513 -1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.537 14.323 -1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.807 13.706 0.008 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.051 8.855 -0.752 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.475 9.607 -1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.747 9.596 -2.341 1.00 0.00 H new ATOM 618 N PRO A 43 2.516 12.523 -3.204 1.00 0.00 N ATOM 619 CA PRO A 43 1.725 12.126 -4.357 1.00 0.00 C ATOM 620 C PRO A 43 2.621 11.620 -5.489 1.00 0.00 C ATOM 621 O PRO A 43 2.271 10.667 -6.184 1.00 0.00 O ATOM 622 CB PRO A 43 0.932 13.367 -4.736 1.00 0.00 C ATOM 623 CG PRO A 43 1.649 14.536 -4.080 1.00 0.00 C ATOM 624 CD PRO A 43 2.619 13.972 -3.055 1.00 0.00 C ATOM 0 HA PRO A 43 1.056 11.293 -4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.893 13.490 -5.818 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.098 13.294 -4.386 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.182 15.124 -4.827 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.932 15.203 -3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.636 14.318 -3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.355 14.286 -2.045 1.00 0.00 H new ATOM 632 N GLY A 44 3.760 12.280 -5.638 1.00 0.00 N ATOM 633 CA GLY A 44 4.710 11.909 -6.674 1.00 0.00 C ATOM 634 C GLY A 44 4.786 10.388 -6.829 1.00 0.00 C ATOM 635 O GLY A 44 4.774 9.873 -7.946 1.00 0.00 O ATOM 0 H GLY A 44 4.047 13.069 -5.059 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.415 12.360 -7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.696 12.303 -6.426 1.00 0.00 H new ATOM 639 N VAL A 45 4.861 9.713 -5.691 1.00 0.00 N ATOM 640 CA VAL A 45 4.938 8.262 -5.686 1.00 0.00 C ATOM 641 C VAL A 45 3.524 7.680 -5.651 1.00 0.00 C ATOM 642 O VAL A 45 2.553 8.410 -5.461 1.00 0.00 O ATOM 643 CB VAL A 45 5.809 7.788 -4.521 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.901 8.812 -4.201 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.957 7.491 -3.285 1.00 0.00 C ATOM 0 H VAL A 45 4.870 10.144 -4.767 1.00 0.00 H new ATOM 0 HA VAL A 45 5.415 7.902 -6.598 1.00 0.00 H new ATOM 0 HB VAL A 45 6.297 6.861 -4.823 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.506 8.451 -3.369 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.535 8.953 -5.076 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.441 9.762 -3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.600 7.156 -2.472 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.429 8.395 -2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.234 6.710 -3.521 1.00 0.00 H new ATOM 655 N PRO A 46 3.451 6.335 -5.841 1.00 0.00 N ATOM 656 CA PRO A 46 2.171 5.647 -5.833 1.00 0.00 C ATOM 657 C PRO A 46 1.632 5.509 -4.407 1.00 0.00 C ATOM 658 O PRO A 46 1.969 4.560 -3.701 1.00 0.00 O ATOM 659 CB PRO A 46 2.441 4.307 -6.497 1.00 0.00 C ATOM 660 CG PRO A 46 3.946 4.105 -6.434 1.00 0.00 C ATOM 661 CD PRO A 46 4.580 5.438 -6.069 1.00 0.00 C ATOM 0 HA PRO A 46 1.396 6.194 -6.370 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.917 3.503 -5.980 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.090 4.305 -7.529 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.199 3.346 -5.693 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.324 3.752 -7.393 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.202 5.350 -5.178 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.221 5.804 -6.871 1.00 0.00 H new ATOM 669 N TRP A 47 0.803 6.470 -4.027 1.00 0.00 N ATOM 670 CA TRP A 47 0.214 6.468 -2.699 1.00 0.00 C ATOM 671 C TRP A 47 -0.009 5.013 -2.283 1.00 0.00 C ATOM 672 O TRP A 47 0.413 4.600 -1.204 1.00 0.00 O ATOM 673 CB TRP A 47 -1.068 7.303 -2.667 1.00 0.00 C ATOM 674 CG TRP A 47 -0.844 8.776 -2.320 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.252 9.517 -2.537 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.786 9.662 -1.681 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.084 10.811 -2.087 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.194 10.902 -1.550 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.096 9.424 -1.229 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.838 12.001 -0.968 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.725 10.533 -0.649 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.143 11.787 -0.510 1.00 0.00 C ATOM 0 H TRP A 47 0.525 7.255 -4.616 1.00 0.00 H new ATOM 0 HA TRP A 47 0.884 6.937 -1.979 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.555 7.240 -3.640 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.754 6.869 -1.939 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.153 9.148 -3.005 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.772 11.562 -2.139 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.579 8.462 -1.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.354 12.962 -0.877 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.733 10.404 -0.284 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.695 12.593 -0.050 1.00 0.00 H new ATOM 693 N CYS A 48 -0.673 4.275 -3.161 1.00 0.00 N ATOM 694 CA CYS A 48 -0.958 2.875 -2.898 1.00 0.00 C ATOM 695 C CYS A 48 0.132 2.031 -3.561 1.00 0.00 C ATOM 696 O CYS A 48 0.215 1.968 -4.787 1.00 0.00 O ATOM 697 CB CYS A 48 -2.356 2.481 -3.379 1.00 0.00 C ATOM 698 SG CYS A 48 -3.040 0.974 -2.599 1.00 0.00 S ATOM 0 H CYS A 48 -1.022 4.621 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.952 2.696 -1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.037 3.311 -3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.325 2.332 -4.458 1.00 0.00 H new ATOM 703 N PHE A 49 0.942 1.402 -2.721 1.00 0.00 N ATOM 704 CA PHE A 49 2.024 0.564 -3.211 1.00 0.00 C ATOM 705 C PHE A 49 2.036 -0.789 -2.495 1.00 0.00 C ATOM 706 O PHE A 49 1.394 -0.953 -1.459 1.00 0.00 O ATOM 707 CB PHE A 49 3.331 1.299 -2.909 1.00 0.00 C ATOM 708 CG PHE A 49 3.413 1.864 -1.489 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.561 1.024 -0.430 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.339 3.207 -1.286 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.638 1.548 0.887 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.416 3.731 0.031 1.00 0.00 C ATOM 713 CZ PHE A 49 3.564 2.891 1.090 1.00 0.00 C ATOM 0 H PHE A 49 0.871 1.456 -1.705 1.00 0.00 H new ATOM 0 HA PHE A 49 1.898 0.380 -4.278 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.165 0.615 -3.066 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.450 2.115 -3.621 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.620 -0.042 -0.591 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.222 3.875 -2.127 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.755 0.880 1.728 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.357 4.797 0.192 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.623 3.290 2.092 1.00 0.00 H new ATOM 723 N LYS A 50 2.774 -1.723 -3.077 1.00 0.00 N ATOM 724 CA LYS A 50 2.878 -3.056 -2.509 1.00 0.00 C ATOM 725 C LYS A 50 3.664 -2.986 -1.198 1.00 0.00 C ATOM 726 O LYS A 50 4.347 -1.998 -0.931 1.00 0.00 O ATOM 727 CB LYS A 50 3.471 -4.029 -3.530 1.00 0.00 C ATOM 728 CG LYS A 50 2.487 -4.292 -4.672 1.00 0.00 C ATOM 729 CD LYS A 50 2.499 -5.767 -5.078 1.00 0.00 C ATOM 730 CE LYS A 50 2.738 -5.919 -6.581 1.00 0.00 C ATOM 731 NZ LYS A 50 1.846 -6.958 -7.145 1.00 0.00 N ATOM 0 H LYS A 50 3.306 -1.583 -3.936 1.00 0.00 H new ATOM 0 HA LYS A 50 1.889 -3.446 -2.269 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.398 -3.620 -3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.723 -4.969 -3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.482 -4.004 -4.364 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.747 -3.673 -5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.278 -6.293 -4.527 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.550 -6.230 -4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.560 -4.967 -7.082 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.779 -6.186 -6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.021 -7.049 -8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.035 -7.868 -6.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.854 -6.688 -6.986 1.00 0.00 H new ATOM 745 N PRO A 51 3.539 -4.075 -0.393 1.00 0.00 N ATOM 746 CA PRO A 51 4.229 -4.147 0.883 1.00 0.00 C ATOM 747 C PRO A 51 5.721 -4.423 0.685 1.00 0.00 C ATOM 748 O PRO A 51 6.097 -5.459 0.139 1.00 0.00 O ATOM 749 CB PRO A 51 3.519 -5.248 1.654 1.00 0.00 C ATOM 750 CG PRO A 51 2.765 -6.064 0.615 1.00 0.00 C ATOM 751 CD PRO A 51 2.738 -5.263 -0.677 1.00 0.00 C ATOM 0 HA PRO A 51 4.193 -3.207 1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.233 -5.869 2.195 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.836 -4.829 2.393 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.253 -7.026 0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.751 -6.273 0.956 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.156 -5.834 -1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.719 -4.996 -0.956 1.00 0.00 H new ATOM 759 N LEU A 52 6.530 -3.477 1.139 1.00 0.00 N ATOM 760 CA LEU A 52 7.973 -3.606 1.019 1.00 0.00 C ATOM 761 C LEU A 52 8.360 -5.082 1.128 1.00 0.00 C ATOM 762 O LEU A 52 7.936 -5.772 2.054 1.00 0.00 O ATOM 763 CB LEU A 52 8.677 -2.708 2.038 1.00 0.00 C ATOM 764 CG LEU A 52 10.202 -2.826 2.095 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.799 -1.772 3.029 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.628 -4.244 2.483 1.00 0.00 C ATOM 0 H LEU A 52 6.214 -2.618 1.590 1.00 0.00 H new ATOM 0 HA LEU A 52 8.307 -3.261 0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.420 -1.672 1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.278 -2.932 3.027 1.00 0.00 H new ATOM 0 HG LEU A 52 10.597 -2.633 1.098 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.884 -1.878 3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.539 -0.777 2.668 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.400 -1.909 4.034 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.716 -4.301 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.222 -4.490 3.464 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.250 -4.952 1.745 1.00 0.00 H new ATOM 778 N GLN A 53 9.162 -5.523 0.170 1.00 0.00 N ATOM 779 CA GLN A 53 9.611 -6.904 0.147 1.00 0.00 C ATOM 780 C GLN A 53 10.466 -7.205 1.379 1.00 0.00 C ATOM 781 O GLN A 53 11.690 -7.281 1.287 1.00 0.00 O ATOM 782 CB GLN A 53 10.379 -7.210 -1.141 1.00 0.00 C ATOM 783 CG GLN A 53 11.617 -6.319 -1.266 1.00 0.00 C ATOM 784 CD GLN A 53 11.466 -5.329 -2.422 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.605 -5.668 -3.586 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.174 -4.089 -2.039 1.00 0.00 N ATOM 0 H GLN A 53 9.512 -4.948 -0.596 1.00 0.00 H new ATOM 0 HA GLN A 53 8.734 -7.551 0.171 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.678 -8.258 -1.150 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.728 -7.057 -2.002 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.773 -5.775 -0.335 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.500 -6.938 -1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.071 -3.872 -1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.053 -3.355 -2.737 1.00 0.00 H new