USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 445 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 Set 1.1: A 31 CYS SG : rot 152:sc= -3.49! USER MOD Set 1.2: A 34 CYS SG : rot 170:sc= -2.3 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.313 K(o=-8.6,f=-11) USER MOD Set 1.4: A 58 HIS :FLIP no HD1:sc= -1.21 F(o=-9.6,f=-8.6) USER MOD Set 1.5: A 59 CYS SG : rot -157:sc= -1.89 USER MOD Set 2.1: A 18 HIS : no HE2:sc= -1.62! C(o=-0.66!,f=-5.7!) USER MOD Set 2.2: A 48 CYS SG : rot -30:sc= 0.952 USER MOD Set 2.3: A 51 CYS SG : rot -54:sc= 0.331 USER MOD Set 2.4: A 66 GLN :FLIP amide:sc= 1.16 F(o=-1.9,f=-0.66) USER MOD Set 2.5: A 68 CYS SG : rot 119:sc= -1.48 USER MOD Set 3.1: A 29 LYS NZ :NH3+ -110:sc= -0.0296 (180deg=-0.819) USER MOD Set 3.2: A 54 ASN : amide:sc= -5.31! C(o=-5.3!,f=-5.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.122 X(o=-0.12,f=-0.16) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -170:sc= 0 (180deg=-0.141) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 ASN : amide:sc= -0.0145 X(o=-0.015,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -116:sc= -0.0948 (180deg=-0.71) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 165:sc=-0.000825 (180deg=-0.139) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.64) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.254 4.140 7.061 1.00 0.00 N ATOM 193 CA LYS A 16 -4.689 3.961 7.249 1.00 0.00 C ATOM 194 C LYS A 16 -5.209 2.803 6.403 1.00 0.00 C ATOM 195 O LYS A 16 -5.867 2.995 5.381 1.00 0.00 O ATOM 196 CB LYS A 16 -5.435 5.247 6.884 1.00 0.00 C ATOM 197 CG LYS A 16 -6.830 5.331 7.480 1.00 0.00 C ATOM 198 CD LYS A 16 -7.237 6.770 7.746 1.00 0.00 C ATOM 199 CE LYS A 16 -8.746 6.905 7.890 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.174 8.331 7.924 1.00 0.00 N ATOM 0 HA LYS A 16 -4.867 3.729 8.299 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.852 6.104 7.222 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.508 5.319 5.799 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.546 4.869 6.800 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.864 4.764 8.411 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.751 7.125 8.655 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.890 7.404 6.930 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.237 6.398 7.059 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.070 6.407 8.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.208 8.381 8.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.726 8.809 8.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.888 8.801 7.041 1.00 0.00 H new ATOM 214 N PRO A 17 -4.908 1.570 6.839 1.00 0.00 N ATOM 215 CA PRO A 17 -5.337 0.357 6.138 1.00 0.00 C ATOM 216 C PRO A 17 -6.842 0.131 6.237 1.00 0.00 C ATOM 217 O PRO A 17 -7.436 0.294 7.303 1.00 0.00 O ATOM 218 CB PRO A 17 -4.580 -0.759 6.863 1.00 0.00 C ATOM 219 CG PRO A 17 -4.319 -0.215 8.225 1.00 0.00 C ATOM 220 CD PRO A 17 -4.127 1.267 8.050 1.00 0.00 C ATOM 0 HA PRO A 17 -5.127 0.409 5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.171 -1.674 6.908 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.650 -1.005 6.350 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.153 -0.424 8.895 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.434 -0.674 8.665 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.491 1.824 8.913 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.075 1.524 7.925 1.00 0.00 H new ATOM 228 N HIS A 18 -7.454 -0.246 5.118 1.00 0.00 N ATOM 229 CA HIS A 18 -8.891 -0.495 5.080 1.00 0.00 C ATOM 230 C HIS A 18 -9.303 -1.466 6.182 1.00 0.00 C ATOM 231 O HIS A 18 -8.518 -2.317 6.601 1.00 0.00 O ATOM 232 CB HIS A 18 -9.297 -1.051 3.715 1.00 0.00 C ATOM 233 CG HIS A 18 -9.142 -0.067 2.597 1.00 0.00 C ATOM 234 ND1 HIS A 18 -10.089 0.890 2.300 1.00 0.00 N ATOM 235 CD2 HIS A 18 -8.142 0.105 1.701 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.679 1.608 1.270 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.499 1.152 0.888 1.00 0.00 N ATOM 0 H HIS A 18 -6.978 -0.386 4.227 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.404 0.452 5.245 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.695 -1.933 3.498 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.336 -1.377 3.759 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -10.969 1.023 2.798 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.232 -0.474 1.638 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.217 2.428 0.817 1.00 0.00 H new ATOM 245 N LYS A 19 -10.540 -1.333 6.648 1.00 0.00 N ATOM 246 CA LYS A 19 -11.059 -2.199 7.701 1.00 0.00 C ATOM 247 C LYS A 19 -12.379 -2.837 7.280 1.00 0.00 C ATOM 248 O LYS A 19 -13.454 -2.345 7.622 1.00 0.00 O ATOM 249 CB LYS A 19 -11.254 -1.403 8.994 1.00 0.00 C ATOM 250 CG LYS A 19 -9.952 -0.990 9.657 1.00 0.00 C ATOM 251 CD LYS A 19 -9.259 -2.174 10.310 1.00 0.00 C ATOM 252 CE LYS A 19 -7.823 -1.842 10.686 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.745 -1.101 11.976 1.00 0.00 N ATOM 0 H LYS A 19 -11.202 -0.633 6.313 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.332 -2.992 7.876 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.840 -0.510 8.776 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.835 -2.002 9.695 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.290 -0.544 8.915 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.151 -0.225 10.407 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.810 -2.473 11.202 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.270 -3.025 9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.245 -2.763 10.761 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.369 -1.244 9.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.750 -0.893 12.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.276 -0.210 11.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.155 -1.682 12.735 1.00 0.00 H new ATOM 267 N PHE A 20 -12.289 -3.936 6.538 1.00 0.00 N ATOM 268 CA PHE A 20 -13.476 -4.642 6.071 1.00 0.00 C ATOM 269 C PHE A 20 -13.931 -5.678 7.095 1.00 0.00 C ATOM 270 O PHE A 20 -13.202 -6.002 8.033 1.00 0.00 O ATOM 271 CB PHE A 20 -13.196 -5.322 4.730 1.00 0.00 C ATOM 272 CG PHE A 20 -12.303 -4.522 3.826 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.812 -3.472 3.079 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.953 -4.819 3.723 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.992 -2.733 2.247 1.00 0.00 C ATOM 276 CE2 PHE A 20 -10.129 -4.084 2.893 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.649 -3.040 2.153 1.00 0.00 C ATOM 0 H PHE A 20 -11.406 -4.357 6.247 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.275 -3.912 5.940 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.737 -6.294 4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.142 -5.507 4.221 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.862 -3.228 3.148 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.541 -5.635 4.298 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.401 -1.916 1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -9.079 -4.326 2.823 1.00 0.00 H new ATOM 0 HZ PHE A 20 -10.007 -2.465 1.502 1.00 0.00 H new ATOM 287 N LYS A 21 -15.141 -6.194 6.908 1.00 0.00 N ATOM 288 CA LYS A 21 -15.694 -7.195 7.813 1.00 0.00 C ATOM 289 C LYS A 21 -16.576 -8.183 7.058 1.00 0.00 C ATOM 290 O LYS A 21 -17.295 -7.807 6.132 1.00 0.00 O ATOM 291 CB LYS A 21 -16.503 -6.517 8.922 1.00 0.00 C ATOM 292 CG LYS A 21 -17.126 -7.494 9.904 1.00 0.00 C ATOM 293 CD LYS A 21 -17.886 -6.771 11.003 1.00 0.00 C ATOM 294 CE LYS A 21 -18.844 -7.705 11.726 1.00 0.00 C ATOM 295 NZ LYS A 21 -20.160 -7.792 11.034 1.00 0.00 N ATOM 0 H LYS A 21 -15.758 -5.936 6.138 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.864 -7.743 8.259 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.854 -5.832 9.467 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.292 -5.917 8.469 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.802 -8.164 9.373 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.346 -8.114 10.347 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -17.180 -6.348 11.718 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -18.443 -5.938 10.574 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -18.402 -8.699 11.792 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -18.993 -7.354 12.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -20.785 -8.438 11.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -20.594 -6.848 10.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -20.021 -8.151 10.068 1.00 0.00 H new ATOM 309 N ASP A 22 -16.517 -9.448 7.459 1.00 0.00 N ATOM 310 CA ASP A 22 -17.313 -10.491 6.822 1.00 0.00 C ATOM 311 C ASP A 22 -18.798 -10.144 6.864 1.00 0.00 C ATOM 312 O ASP A 22 -19.446 -10.271 7.903 1.00 0.00 O ATOM 313 CB ASP A 22 -17.071 -11.837 7.506 1.00 0.00 C ATOM 314 CG ASP A 22 -17.373 -11.794 8.991 1.00 0.00 C ATOM 315 OD1 ASP A 22 -16.845 -10.894 9.678 1.00 0.00 O ATOM 316 OD2 ASP A 22 -18.137 -12.659 9.467 1.00 0.00 O ATOM 0 H ASP A 22 -15.926 -9.776 8.223 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.005 -10.562 5.779 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.692 -12.598 7.034 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -16.033 -12.135 7.358 1.00 0.00 H new ATOM 321 N HIS A 23 -19.330 -9.704 5.728 1.00 0.00 N ATOM 322 CA HIS A 23 -20.739 -9.338 5.636 1.00 0.00 C ATOM 323 C HIS A 23 -21.329 -9.783 4.301 1.00 0.00 C ATOM 324 O HIS A 23 -20.604 -9.992 3.329 1.00 0.00 O ATOM 325 CB HIS A 23 -20.907 -7.827 5.802 1.00 0.00 C ATOM 326 CG HIS A 23 -22.317 -7.409 6.084 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.157 -6.894 5.118 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.035 -7.433 7.231 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.330 -6.618 5.660 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.283 -6.936 6.941 1.00 0.00 N ATOM 0 H HIS A 23 -18.807 -9.592 4.859 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.274 -9.846 6.438 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.266 -7.486 6.615 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.564 -7.330 4.895 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.691 -7.778 8.195 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.183 -6.203 5.143 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -25.048 -6.830 7.607 1.00 0.00 H new ATOM 338 N PHE A 24 -22.650 -9.927 4.262 1.00 0.00 N ATOM 339 CA PHE A 24 -23.338 -10.349 3.048 1.00 0.00 C ATOM 340 C PHE A 24 -24.022 -9.165 2.371 1.00 0.00 C ATOM 341 O PHE A 24 -24.851 -8.484 2.975 1.00 0.00 O ATOM 342 CB PHE A 24 -24.369 -11.432 3.371 1.00 0.00 C ATOM 343 CG PHE A 24 -23.759 -12.709 3.875 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.309 -13.674 2.988 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.636 -12.944 5.234 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.748 -14.850 3.449 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.076 -14.118 5.701 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.630 -15.072 4.807 1.00 0.00 C ATOM 0 H PHE A 24 -23.265 -9.757 5.058 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.595 -10.757 2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.063 -11.050 4.120 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -24.952 -11.646 2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.398 -13.505 1.925 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -23.982 -12.201 5.937 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.402 -15.595 2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -22.987 -14.289 6.764 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.190 -15.989 5.169 1.00 0.00 H new ATOM 358 N PHE A 25 -23.668 -8.925 1.113 1.00 0.00 N ATOM 359 CA PHE A 25 -24.247 -7.823 0.353 1.00 0.00 C ATOM 360 C PHE A 25 -25.587 -8.226 -0.256 1.00 0.00 C ATOM 361 O PHE A 25 -25.644 -9.046 -1.173 1.00 0.00 O ATOM 362 CB PHE A 25 -23.285 -7.377 -0.751 1.00 0.00 C ATOM 363 CG PHE A 25 -21.874 -7.187 -0.276 1.00 0.00 C ATOM 364 CD1 PHE A 25 -20.983 -8.248 -0.264 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.437 -5.946 0.160 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.683 -8.076 0.172 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.138 -5.768 0.598 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.260 -6.834 0.605 1.00 0.00 C ATOM 0 H PHE A 25 -22.983 -9.479 0.598 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.415 -6.991 1.037 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.294 -8.118 -1.551 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.645 -6.441 -1.179 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.309 -9.222 -0.600 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.119 -5.109 0.158 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -18.999 -8.911 0.174 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.810 -4.796 0.935 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.245 -6.697 0.948 1.00 0.00 H new ATOM 378 N LYS A 26 -26.663 -7.644 0.261 1.00 0.00 N ATOM 379 CA LYS A 26 -28.004 -7.940 -0.231 1.00 0.00 C ATOM 380 C LYS A 26 -28.045 -7.902 -1.755 1.00 0.00 C ATOM 381 O LYS A 26 -28.768 -8.674 -2.386 1.00 0.00 O ATOM 382 CB LYS A 26 -29.011 -6.941 0.342 1.00 0.00 C ATOM 383 CG LYS A 26 -29.542 -7.329 1.712 1.00 0.00 C ATOM 384 CD LYS A 26 -30.605 -6.357 2.194 1.00 0.00 C ATOM 385 CE LYS A 26 -31.984 -6.736 1.675 1.00 0.00 C ATOM 386 NZ LYS A 26 -33.005 -5.705 2.009 1.00 0.00 N ATOM 0 H LYS A 26 -26.633 -6.964 1.021 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.271 -8.945 0.097 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.539 -5.961 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.848 -6.845 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -29.960 -8.335 1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -28.720 -7.355 2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -30.617 -6.341 3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -30.355 -5.349 1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -31.941 -6.868 0.594 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -32.282 -7.694 2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -33.931 -6.000 1.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -33.064 -5.597 3.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -32.734 -4.797 1.581 1.00 0.00 H new ATOM 400 N LYS A 27 -27.265 -7.001 -2.341 1.00 0.00 N ATOM 401 CA LYS A 27 -27.210 -6.864 -3.792 1.00 0.00 C ATOM 402 C LYS A 27 -25.797 -7.114 -4.309 1.00 0.00 C ATOM 403 O LYS A 27 -24.808 -6.923 -3.600 1.00 0.00 O ATOM 404 CB LYS A 27 -27.678 -5.469 -4.211 1.00 0.00 C ATOM 405 CG LYS A 27 -26.935 -4.343 -3.514 1.00 0.00 C ATOM 406 CD LYS A 27 -27.673 -3.021 -3.648 1.00 0.00 C ATOM 407 CE LYS A 27 -26.777 -1.844 -3.294 1.00 0.00 C ATOM 408 NZ LYS A 27 -25.922 -1.433 -4.441 1.00 0.00 N ATOM 0 H LYS A 27 -26.662 -6.354 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 27 -27.875 -7.610 -4.228 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.554 -5.362 -5.289 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.743 -5.374 -4.001 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -26.811 -4.586 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -25.936 -4.248 -3.939 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -28.037 -2.908 -4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -28.547 -3.023 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -27.392 -1.001 -2.979 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -26.145 -2.111 -2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -25.326 -0.628 -4.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -25.316 -2.229 -4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -26.525 -1.154 -5.241 1.00 0.00 H new ATOM 422 N PRO A 28 -25.697 -7.550 -5.573 1.00 0.00 N ATOM 423 CA PRO A 28 -24.408 -7.833 -6.213 1.00 0.00 C ATOM 424 C PRO A 28 -23.604 -6.566 -6.483 1.00 0.00 C ATOM 425 O PRO A 28 -23.886 -5.828 -7.427 1.00 0.00 O ATOM 426 CB PRO A 28 -24.807 -8.503 -7.530 1.00 0.00 C ATOM 427 CG PRO A 28 -26.178 -7.995 -7.815 1.00 0.00 C ATOM 428 CD PRO A 28 -26.833 -7.799 -6.476 1.00 0.00 C ATOM 0 HA PRO A 28 -23.766 -8.448 -5.582 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.115 -8.244 -8.331 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.798 -9.589 -7.440 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.139 -7.059 -8.371 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.739 -8.705 -8.424 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.528 -6.960 -6.488 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.401 -8.679 -6.174 1.00 0.00 H new ATOM 436 N LYS A 29 -22.601 -6.319 -5.647 1.00 0.00 N ATOM 437 CA LYS A 29 -21.753 -5.142 -5.795 1.00 0.00 C ATOM 438 C LYS A 29 -20.569 -5.435 -6.711 1.00 0.00 C ATOM 439 O LYS A 29 -20.330 -6.584 -7.083 1.00 0.00 O ATOM 440 CB LYS A 29 -21.250 -4.674 -4.427 1.00 0.00 C ATOM 441 CG LYS A 29 -22.334 -4.061 -3.558 1.00 0.00 C ATOM 442 CD LYS A 29 -22.414 -2.555 -3.746 1.00 0.00 C ATOM 443 CE LYS A 29 -23.137 -1.886 -2.587 1.00 0.00 C ATOM 444 NZ LYS A 29 -22.456 -2.141 -1.287 1.00 0.00 N ATOM 0 H LYS A 29 -22.355 -6.919 -4.859 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.351 -4.350 -6.246 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -20.811 -5.522 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.455 -3.942 -4.572 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.296 -4.511 -3.803 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.134 -4.288 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -21.408 -2.144 -3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.933 -2.331 -4.678 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -23.191 -0.812 -2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -24.162 -2.253 -2.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -23.041 -2.776 -0.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -21.531 -2.584 -1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -22.320 -1.241 -0.784 1.00 0.00 H new ATOM 458 N PHE A 30 -19.830 -4.390 -7.069 1.00 0.00 N ATOM 459 CA PHE A 30 -18.671 -4.537 -7.940 1.00 0.00 C ATOM 460 C PHE A 30 -17.381 -4.220 -7.188 1.00 0.00 C ATOM 461 O PHE A 30 -17.323 -3.272 -6.405 1.00 0.00 O ATOM 462 CB PHE A 30 -18.802 -3.620 -9.158 1.00 0.00 C ATOM 463 CG PHE A 30 -19.748 -4.142 -10.202 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.117 -3.987 -10.055 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.267 -4.787 -11.331 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.989 -4.467 -11.014 1.00 0.00 C ATOM 467 CE2 PHE A 30 -20.134 -5.269 -12.293 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.497 -5.108 -12.135 1.00 0.00 C ATOM 0 H PHE A 30 -20.014 -3.433 -6.769 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.630 -5.573 -8.276 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.142 -2.638 -8.829 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.818 -3.482 -9.607 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.507 -3.486 -9.182 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.202 -4.914 -11.460 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -23.054 -4.341 -10.887 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.747 -5.771 -13.167 1.00 0.00 H new ATOM 0 HZ PHE A 30 -22.177 -5.482 -12.886 1.00 0.00 H new ATOM 478 N CYS A 31 -16.349 -5.021 -7.431 1.00 0.00 N ATOM 479 CA CYS A 31 -15.061 -4.829 -6.778 1.00 0.00 C ATOM 480 C CYS A 31 -14.367 -3.575 -7.302 1.00 0.00 C ATOM 481 O CYS A 31 -14.711 -3.061 -8.366 1.00 0.00 O ATOM 482 CB CYS A 31 -14.166 -6.050 -6.998 1.00 0.00 C ATOM 483 SG CYS A 31 -14.491 -7.427 -5.850 1.00 0.00 S ATOM 0 H CYS A 31 -16.381 -5.810 -8.076 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.239 -4.705 -5.710 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.298 -6.404 -8.020 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.124 -5.746 -6.898 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.170 -8.551 -6.419 1.00 0.00 H new ATOM 488 N ASP A 32 -13.388 -3.088 -6.547 1.00 0.00 N ATOM 489 CA ASP A 32 -12.644 -1.895 -6.935 1.00 0.00 C ATOM 490 C ASP A 32 -11.248 -2.262 -7.428 1.00 0.00 C ATOM 491 O ASP A 32 -10.577 -1.460 -8.077 1.00 0.00 O ATOM 492 CB ASP A 32 -12.544 -0.925 -5.757 1.00 0.00 C ATOM 493 CG ASP A 32 -12.147 0.473 -6.190 1.00 0.00 C ATOM 494 OD1 ASP A 32 -11.566 0.612 -7.287 1.00 0.00 O ATOM 495 OD2 ASP A 32 -12.418 1.428 -5.433 1.00 0.00 O ATOM 0 H ASP A 32 -13.091 -3.501 -5.663 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.182 -1.410 -7.750 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.504 -0.884 -5.242 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.814 -1.302 -5.041 1.00 0.00 H new ATOM 500 N VAL A 33 -10.816 -3.479 -7.114 1.00 0.00 N ATOM 501 CA VAL A 33 -9.500 -3.953 -7.525 1.00 0.00 C ATOM 502 C VAL A 33 -9.594 -4.828 -8.770 1.00 0.00 C ATOM 503 O VAL A 33 -8.946 -4.559 -9.782 1.00 0.00 O ATOM 504 CB VAL A 33 -8.814 -4.751 -6.401 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.391 -5.114 -6.794 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.832 -3.962 -5.100 1.00 0.00 C ATOM 0 H VAL A 33 -11.358 -4.155 -6.576 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.902 -3.070 -7.750 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.369 -5.676 -6.246 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.923 -5.678 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.407 -5.722 -7.699 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.821 -4.203 -6.979 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.343 -4.541 -4.317 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.302 -3.019 -5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.863 -3.760 -4.811 1.00 0.00 H new ATOM 516 N CYS A 34 -10.407 -5.876 -8.689 1.00 0.00 N ATOM 517 CA CYS A 34 -10.588 -6.792 -9.809 1.00 0.00 C ATOM 518 C CYS A 34 -11.664 -6.280 -10.762 1.00 0.00 C ATOM 519 O CYS A 34 -11.556 -6.437 -11.978 1.00 0.00 O ATOM 520 CB CYS A 34 -10.963 -8.185 -9.300 1.00 0.00 C ATOM 521 SG CYS A 34 -12.701 -8.342 -8.776 1.00 0.00 S ATOM 0 H CYS A 34 -10.951 -6.112 -7.859 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.645 -6.853 -10.353 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.765 -8.913 -10.086 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.317 -8.439 -8.460 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.979 -9.594 -8.565 1.00 0.00 H new ATOM 526 N ALA A 35 -12.701 -5.667 -10.201 1.00 0.00 N ATOM 527 CA ALA A 35 -13.794 -5.129 -11.001 1.00 0.00 C ATOM 528 C ALA A 35 -14.697 -6.245 -11.516 1.00 0.00 C ATOM 529 O ALA A 35 -15.085 -6.253 -12.685 1.00 0.00 O ATOM 530 CB ALA A 35 -13.248 -4.312 -12.162 1.00 0.00 C ATOM 0 H ALA A 35 -12.807 -5.531 -9.196 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.391 -4.478 -10.363 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.076 -3.917 -12.750 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.650 -3.486 -11.776 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.626 -4.947 -12.793 1.00 0.00 H new ATOM 536 N ARG A 36 -15.027 -7.186 -10.638 1.00 0.00 N ATOM 537 CA ARG A 36 -15.883 -8.308 -11.005 1.00 0.00 C ATOM 538 C ARG A 36 -17.061 -8.431 -10.044 1.00 0.00 C ATOM 539 O ARG A 36 -16.879 -8.489 -8.828 1.00 0.00 O ATOM 540 CB ARG A 36 -15.079 -9.609 -11.012 1.00 0.00 C ATOM 541 CG ARG A 36 -13.934 -9.613 -12.012 1.00 0.00 C ATOM 542 CD ARG A 36 -14.412 -9.992 -13.405 1.00 0.00 C ATOM 543 NE ARG A 36 -13.340 -9.909 -14.393 1.00 0.00 N ATOM 544 CZ ARG A 36 -12.477 -10.892 -14.626 1.00 0.00 C ATOM 545 NH1 ARG A 36 -12.561 -12.027 -13.945 1.00 0.00 N ATOM 546 NH2 ARG A 36 -11.529 -10.741 -15.541 1.00 0.00 N ATOM 0 H ARG A 36 -14.715 -7.194 -9.667 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.272 -8.123 -12.006 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.678 -9.784 -10.013 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.749 -10.439 -11.237 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.471 -8.627 -12.041 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.167 -10.315 -11.686 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -14.811 -11.006 -13.388 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.229 -9.333 -13.700 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.249 -9.049 -14.934 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.289 -12.147 -13.241 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.897 -12.780 -14.125 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.462 -9.870 -16.067 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.867 -11.496 -15.719 1.00 0.00 H new ATOM 560 N MET A 37 -18.269 -8.469 -10.597 1.00 0.00 N ATOM 561 CA MET A 37 -19.477 -8.585 -9.788 1.00 0.00 C ATOM 562 C MET A 37 -19.294 -9.623 -8.685 1.00 0.00 C ATOM 563 O MET A 37 -19.016 -10.791 -8.958 1.00 0.00 O ATOM 564 CB MET A 37 -20.670 -8.964 -10.667 1.00 0.00 C ATOM 565 CG MET A 37 -22.005 -8.890 -9.944 1.00 0.00 C ATOM 566 SD MET A 37 -23.245 -9.985 -10.661 1.00 0.00 S ATOM 567 CE MET A 37 -23.264 -9.411 -12.358 1.00 0.00 C ATOM 0 H MET A 37 -18.437 -8.421 -11.602 1.00 0.00 H new ATOM 0 HA MET A 37 -19.669 -7.617 -9.325 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.698 -8.302 -11.533 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.526 -9.976 -11.044 1.00 0.00 H new ATOM 0 HG2 MET A 37 -21.860 -9.149 -8.895 1.00 0.00 H new ATOM 0 HG3 MET A 37 -22.372 -7.864 -9.972 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.102 -9.865 -12.886 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.370 -8.326 -12.374 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.332 -9.692 -12.848 1.00 0.00 H new ATOM 577 N ILE A 38 -19.452 -9.188 -7.439 1.00 0.00 N ATOM 578 CA ILE A 38 -19.305 -10.080 -6.296 1.00 0.00 C ATOM 579 C ILE A 38 -20.596 -10.845 -6.026 1.00 0.00 C ATOM 580 O ILE A 38 -21.440 -10.405 -5.244 1.00 0.00 O ATOM 581 CB ILE A 38 -18.905 -9.306 -5.026 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.615 -8.520 -5.267 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.739 -10.261 -3.853 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.516 -7.255 -4.443 1.00 0.00 C ATOM 0 H ILE A 38 -19.682 -8.224 -7.196 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.513 -10.786 -6.546 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.699 -8.600 -4.784 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.762 -9.159 -5.041 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.548 -8.262 -6.324 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.456 -9.699 -2.963 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.680 -10.780 -3.670 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.962 -10.989 -4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.576 -6.749 -4.665 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.349 -6.596 -4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.551 -7.507 -3.383 1.00 0.00 H new ATOM 596 N VAL A 39 -20.744 -11.995 -6.676 1.00 0.00 N ATOM 597 CA VAL A 39 -21.931 -12.824 -6.505 1.00 0.00 C ATOM 598 C VAL A 39 -21.572 -14.181 -5.911 1.00 0.00 C ATOM 599 O VAL A 39 -22.399 -14.827 -5.265 1.00 0.00 O ATOM 600 CB VAL A 39 -22.664 -13.039 -7.842 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.726 -13.650 -8.873 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.892 -13.913 -7.642 1.00 0.00 C ATOM 0 H VAL A 39 -20.056 -12.374 -7.326 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.591 -12.293 -5.819 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.994 -12.070 -8.216 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.261 -13.795 -9.811 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.881 -12.982 -9.037 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.363 -14.612 -8.510 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.398 -14.054 -8.597 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.588 -14.882 -7.245 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.572 -13.430 -6.940 1.00 0.00 H new ATOM 612 N LEU A 40 -20.334 -14.609 -6.132 1.00 0.00 N ATOM 613 CA LEU A 40 -19.864 -15.891 -5.618 1.00 0.00 C ATOM 614 C LEU A 40 -20.040 -15.968 -4.105 1.00 0.00 C ATOM 615 O LEU A 40 -20.179 -14.946 -3.434 1.00 0.00 O ATOM 616 CB LEU A 40 -18.394 -16.101 -5.984 1.00 0.00 C ATOM 617 CG LEU A 40 -18.022 -15.840 -7.444 1.00 0.00 C ATOM 618 CD1 LEU A 40 -17.655 -14.378 -7.647 1.00 0.00 C ATOM 619 CD2 LEU A 40 -16.875 -16.744 -7.872 1.00 0.00 C ATOM 0 H LEU A 40 -19.637 -14.087 -6.664 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.462 -16.680 -6.075 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.787 -15.451 -5.354 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.122 -17.128 -5.739 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.888 -16.066 -8.066 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -17.393 -14.210 -8.692 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.505 -13.749 -7.380 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.804 -14.125 -7.014 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.624 -16.544 -8.914 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -16.005 -16.549 -7.245 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -17.174 -17.787 -7.764 1.00 0.00 H new ATOM 631 N ASN A 41 -20.030 -17.187 -3.574 1.00 0.00 N ATOM 632 CA ASN A 41 -20.187 -17.397 -2.140 1.00 0.00 C ATOM 633 C ASN A 41 -21.427 -16.679 -1.617 1.00 0.00 C ATOM 634 O ASN A 41 -21.412 -16.105 -0.529 1.00 0.00 O ATOM 635 CB ASN A 41 -18.946 -16.904 -1.393 1.00 0.00 C ATOM 636 CG ASN A 41 -17.659 -17.423 -2.004 1.00 0.00 C ATOM 637 OD1 ASN A 41 -17.011 -16.734 -2.792 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.282 -18.644 -1.642 1.00 0.00 N ATOM 0 H ASN A 41 -19.915 -18.044 -4.116 1.00 0.00 H new ATOM 0 HA ASN A 41 -20.308 -18.466 -1.966 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -18.933 -15.814 -1.396 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -19.003 -17.219 -0.351 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.424 -19.046 -2.020 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -17.850 -19.180 -0.986 1.00 0.00 H new ATOM 645 N ASN A 42 -22.500 -16.718 -2.400 1.00 0.00 N ATOM 646 CA ASN A 42 -23.750 -16.071 -2.016 1.00 0.00 C ATOM 647 C ASN A 42 -23.524 -14.597 -1.694 1.00 0.00 C ATOM 648 O ASN A 42 -24.063 -14.074 -0.719 1.00 0.00 O ATOM 649 CB ASN A 42 -24.365 -16.781 -0.808 1.00 0.00 C ATOM 650 CG ASN A 42 -24.526 -18.272 -1.033 1.00 0.00 C ATOM 651 OD1 ASN A 42 -25.558 -18.729 -1.525 1.00 0.00 O ATOM 652 ND2 ASN A 42 -23.503 -19.038 -0.672 1.00 0.00 N ATOM 0 H ASN A 42 -22.529 -17.190 -3.304 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.439 -16.138 -2.858 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.736 -16.614 0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.339 -16.342 -0.589 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -23.553 -20.049 -0.799 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -22.667 -18.615 -0.268 1.00 0.00 H new ATOM 659 N LYS A 43 -22.723 -13.933 -2.520 1.00 0.00 N ATOM 660 CA LYS A 43 -22.426 -12.519 -2.326 1.00 0.00 C ATOM 661 C LYS A 43 -21.702 -12.292 -1.003 1.00 0.00 C ATOM 662 O LYS A 43 -22.034 -11.375 -0.252 1.00 0.00 O ATOM 663 CB LYS A 43 -23.716 -11.696 -2.362 1.00 0.00 C ATOM 664 CG LYS A 43 -24.475 -11.811 -3.672 1.00 0.00 C ATOM 665 CD LYS A 43 -25.868 -11.215 -3.563 1.00 0.00 C ATOM 666 CE LYS A 43 -26.807 -11.798 -4.609 1.00 0.00 C ATOM 667 NZ LYS A 43 -26.443 -11.361 -5.986 1.00 0.00 N ATOM 0 H LYS A 43 -22.268 -14.352 -3.331 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.774 -12.196 -3.137 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.365 -12.017 -1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.474 -10.648 -2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.921 -11.302 -4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.548 -12.860 -3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.269 -11.404 -2.567 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.813 -10.133 -3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.781 -12.886 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -27.830 -11.492 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.214 -10.786 -6.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -25.571 -10.795 -5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -26.290 -12.196 -6.586 1.00 0.00 H new ATOM 681 N PHE A 44 -20.710 -13.131 -0.725 1.00 0.00 N ATOM 682 CA PHE A 44 -19.938 -13.022 0.507 1.00 0.00 C ATOM 683 C PHE A 44 -18.537 -12.487 0.226 1.00 0.00 C ATOM 684 O PHE A 44 -17.697 -13.183 -0.341 1.00 0.00 O ATOM 685 CB PHE A 44 -19.847 -14.383 1.200 1.00 0.00 C ATOM 686 CG PHE A 44 -18.726 -14.475 2.196 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.883 -13.986 3.482 1.00 0.00 C ATOM 688 CD2 PHE A 44 -17.515 -15.050 1.844 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.854 -14.069 4.401 1.00 0.00 C ATOM 690 CE2 PHE A 44 -16.483 -15.137 2.759 1.00 0.00 C ATOM 691 CZ PHE A 44 -16.652 -14.645 4.039 1.00 0.00 C ATOM 0 H PHE A 44 -20.422 -13.895 -1.337 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.450 -12.321 1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.790 -14.588 1.707 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.716 -15.158 0.445 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.821 -13.534 3.770 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.376 -15.434 0.844 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.990 -13.684 5.401 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.545 -15.589 2.474 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.846 -14.711 4.755 1.00 0.00 H new ATOM 701 N GLY A 45 -18.294 -11.242 0.627 1.00 0.00 N ATOM 702 CA GLY A 45 -16.995 -10.634 0.409 1.00 0.00 C ATOM 703 C GLY A 45 -16.513 -9.848 1.612 1.00 0.00 C ATOM 704 O GLY A 45 -16.593 -10.323 2.746 1.00 0.00 O ATOM 0 H GLY A 45 -18.973 -10.645 1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.269 -11.411 0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.047 -9.973 -0.456 1.00 0.00 H new ATOM 708 N LEU A 46 -16.011 -8.643 1.367 1.00 0.00 N ATOM 709 CA LEU A 46 -15.512 -7.789 2.440 1.00 0.00 C ATOM 710 C LEU A 46 -15.985 -6.350 2.255 1.00 0.00 C ATOM 711 O LEU A 46 -15.724 -5.729 1.225 1.00 0.00 O ATOM 712 CB LEU A 46 -13.984 -7.834 2.487 1.00 0.00 C ATOM 713 CG LEU A 46 -13.362 -9.196 2.799 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.855 -9.152 2.600 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.702 -9.625 4.218 1.00 0.00 C ATOM 0 H LEU A 46 -15.938 -8.235 0.435 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.909 -8.164 3.383 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.601 -7.494 1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.642 -7.121 3.237 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.778 -9.931 2.110 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.429 -10.130 2.827 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.632 -8.890 1.566 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.422 -8.405 3.265 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.251 -10.596 4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.315 -8.890 4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.784 -9.697 4.327 1.00 0.00 H new ATOM 727 N ARG A 47 -16.678 -5.827 3.261 1.00 0.00 N ATOM 728 CA ARG A 47 -17.186 -4.461 3.209 1.00 0.00 C ATOM 729 C ARG A 47 -16.450 -3.570 4.205 1.00 0.00 C ATOM 730 O ARG A 47 -16.375 -3.879 5.395 1.00 0.00 O ATOM 731 CB ARG A 47 -18.687 -4.441 3.502 1.00 0.00 C ATOM 732 CG ARG A 47 -19.365 -3.136 3.116 1.00 0.00 C ATOM 733 CD ARG A 47 -20.658 -2.931 3.890 1.00 0.00 C ATOM 734 NE ARG A 47 -21.379 -1.741 3.445 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.323 -1.142 4.163 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.658 -1.619 5.354 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.933 -0.063 3.690 1.00 0.00 N ATOM 0 H ARG A 47 -16.901 -6.328 4.121 1.00 0.00 H new ATOM 0 HA ARG A 47 -17.014 -4.074 2.205 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.164 -5.261 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.844 -4.621 4.565 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.689 -2.303 3.307 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -19.576 -3.136 2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.295 -3.807 3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.434 -2.843 4.953 1.00 0.00 H new ATOM 0 HE ARG A 47 -21.145 -1.348 2.533 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.191 -2.448 5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.383 -1.157 5.903 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.677 0.307 2.775 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.658 0.396 4.242 1.00 0.00 H new ATOM 751 N CYS A 48 -15.907 -2.462 3.712 1.00 0.00 N ATOM 752 CA CYS A 48 -15.176 -1.525 4.557 1.00 0.00 C ATOM 753 C CYS A 48 -16.137 -0.650 5.357 1.00 0.00 C ATOM 754 O CYS A 48 -17.115 -0.131 4.819 1.00 0.00 O ATOM 755 CB CYS A 48 -14.258 -0.647 3.705 1.00 0.00 C ATOM 756 SG CYS A 48 -12.961 0.212 4.653 1.00 0.00 S ATOM 0 H CYS A 48 -15.960 -2.191 2.730 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.570 -2.101 5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.786 -1.266 2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.863 0.094 3.184 1.00 0.00 H new ATOM 0 HG CYS A 48 -13.389 0.451 5.857 1.00 0.00 H new ATOM 761 N LYS A 49 -15.851 -0.491 6.644 1.00 0.00 N ATOM 762 CA LYS A 49 -16.687 0.321 7.520 1.00 0.00 C ATOM 763 C LYS A 49 -16.258 1.785 7.477 1.00 0.00 C ATOM 764 O LYS A 49 -16.651 2.581 8.328 1.00 0.00 O ATOM 765 CB LYS A 49 -16.615 -0.201 8.956 1.00 0.00 C ATOM 766 CG LYS A 49 -15.285 0.071 9.637 1.00 0.00 C ATOM 767 CD LYS A 49 -15.228 -0.554 11.020 1.00 0.00 C ATOM 768 CE LYS A 49 -13.913 -0.244 11.719 1.00 0.00 C ATOM 769 NZ LYS A 49 -13.917 -0.699 13.137 1.00 0.00 N ATOM 0 H LYS A 49 -15.045 -0.914 7.105 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.716 0.251 7.167 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.413 0.257 9.540 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.799 -1.275 8.953 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.474 -0.324 9.025 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -15.129 1.147 9.716 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -16.057 -0.183 11.622 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.352 -1.634 10.938 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.095 -0.728 11.185 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -13.727 0.829 11.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -13.003 -0.469 13.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.681 -0.219 13.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -14.069 -1.727 13.171 1.00 0.00 H new ATOM 783 N ASN A 50 -15.450 2.131 6.480 1.00 0.00 N ATOM 784 CA ASN A 50 -14.969 3.499 6.327 1.00 0.00 C ATOM 785 C ASN A 50 -15.372 4.069 4.970 1.00 0.00 C ATOM 786 O ASN A 50 -16.109 5.053 4.892 1.00 0.00 O ATOM 787 CB ASN A 50 -13.447 3.547 6.480 1.00 0.00 C ATOM 788 CG ASN A 50 -13.004 3.346 7.917 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.271 4.180 8.782 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.323 2.236 8.176 1.00 0.00 N ATOM 0 H ASN A 50 -15.115 1.483 5.767 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.426 4.107 7.108 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.997 2.777 5.853 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.078 4.507 6.120 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.998 2.047 9.124 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.125 1.573 7.427 1.00 0.00 H new ATOM 797 N CYS A 51 -14.886 3.444 3.904 1.00 0.00 N ATOM 798 CA CYS A 51 -15.195 3.887 2.550 1.00 0.00 C ATOM 799 C CYS A 51 -16.427 3.167 2.010 1.00 0.00 C ATOM 800 O CYS A 51 -17.017 3.584 1.012 1.00 0.00 O ATOM 801 CB CYS A 51 -14.001 3.641 1.625 1.00 0.00 C ATOM 802 SG CYS A 51 -13.450 1.906 1.568 1.00 0.00 S ATOM 0 H CYS A 51 -14.276 2.628 3.951 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.406 4.956 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.264 3.961 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.168 4.265 1.950 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.222 1.483 2.776 1.00 0.00 H new ATOM 807 N LYS A 52 -16.811 2.083 2.675 1.00 0.00 N ATOM 808 CA LYS A 52 -17.974 1.304 2.265 1.00 0.00 C ATOM 809 C LYS A 52 -17.757 0.689 0.887 1.00 0.00 C ATOM 810 O LYS A 52 -18.611 0.796 0.006 1.00 0.00 O ATOM 811 CB LYS A 52 -19.225 2.186 2.251 1.00 0.00 C ATOM 812 CG LYS A 52 -19.971 2.204 3.574 1.00 0.00 C ATOM 813 CD LYS A 52 -19.333 3.166 4.561 1.00 0.00 C ATOM 814 CE LYS A 52 -19.729 4.606 4.272 1.00 0.00 C ATOM 815 NZ LYS A 52 -21.148 4.875 4.633 1.00 0.00 N ATOM 0 H LYS A 52 -16.333 1.723 3.501 1.00 0.00 H new ATOM 0 HA LYS A 52 -18.114 0.498 2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -18.938 3.205 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.898 1.835 1.469 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -21.009 2.491 3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -19.984 1.200 3.999 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -19.634 2.901 5.575 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.248 3.070 4.515 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.079 5.280 4.829 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -19.577 4.819 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -21.309 5.902 4.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -21.774 4.448 3.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -21.353 4.463 5.566 1.00 0.00 H new ATOM 829 N THR A 53 -16.610 0.042 0.706 1.00 0.00 N ATOM 830 CA THR A 53 -16.281 -0.591 -0.565 1.00 0.00 C ATOM 831 C THR A 53 -16.494 -2.099 -0.499 1.00 0.00 C ATOM 832 O THR A 53 -16.681 -2.663 0.578 1.00 0.00 O ATOM 833 CB THR A 53 -14.824 -0.307 -0.974 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.671 -0.472 -2.388 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.866 -1.236 -0.243 1.00 0.00 C ATOM 0 H THR A 53 -15.893 -0.057 1.424 1.00 0.00 H new ATOM 0 HA THR A 53 -16.950 -0.165 -1.313 1.00 0.00 H new ATOM 0 HB THR A 53 -14.587 0.721 -0.701 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.742 -0.288 -2.640 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.843 -1.017 -0.548 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.964 -1.087 0.832 1.00 0.00 H new ATOM 0 HG23 THR A 53 -14.104 -2.271 -0.489 1.00 0.00 H new ATOM 843 N ASN A 54 -16.464 -2.748 -1.659 1.00 0.00 N ATOM 844 CA ASN A 54 -16.654 -4.192 -1.733 1.00 0.00 C ATOM 845 C ASN A 54 -15.495 -4.856 -2.469 1.00 0.00 C ATOM 846 O ASN A 54 -15.139 -4.454 -3.578 1.00 0.00 O ATOM 847 CB ASN A 54 -17.973 -4.519 -2.435 1.00 0.00 C ATOM 848 CG ASN A 54 -19.095 -3.585 -2.022 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.776 -3.818 -1.024 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.291 -2.520 -2.792 1.00 0.00 N ATOM 0 H ASN A 54 -16.310 -2.296 -2.561 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.686 -4.582 -0.715 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.832 -4.458 -3.514 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.257 -5.547 -2.208 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -20.031 -1.856 -2.565 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.702 -2.367 -3.610 1.00 0.00 H new ATOM 857 N ILE A 55 -14.911 -5.874 -1.847 1.00 0.00 N ATOM 858 CA ILE A 55 -13.794 -6.595 -2.444 1.00 0.00 C ATOM 859 C ILE A 55 -13.806 -8.064 -2.035 1.00 0.00 C ATOM 860 O ILE A 55 -14.185 -8.405 -0.914 1.00 0.00 O ATOM 861 CB ILE A 55 -12.443 -5.973 -2.042 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.272 -6.010 -0.522 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.344 -4.545 -2.557 1.00 0.00 C ATOM 864 CD1 ILE A 55 -10.902 -5.567 -0.057 1.00 0.00 C ATOM 0 H ILE A 55 -15.193 -6.218 -0.929 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.912 -6.520 -3.525 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.641 -6.558 -2.493 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.027 -5.371 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.456 -7.024 -0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.384 -4.119 -2.265 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.426 -4.544 -3.644 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.151 -3.948 -2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -10.853 -5.619 1.031 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.143 -6.221 -0.486 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.722 -4.542 -0.380 1.00 0.00 H new ATOM 876 N HIS A 56 -13.386 -8.931 -2.951 1.00 0.00 N ATOM 877 CA HIS A 56 -13.346 -10.365 -2.685 1.00 0.00 C ATOM 878 C HIS A 56 -12.326 -10.687 -1.597 1.00 0.00 C ATOM 879 O HIS A 56 -11.438 -9.886 -1.309 1.00 0.00 O ATOM 880 CB HIS A 56 -13.004 -11.132 -3.963 1.00 0.00 C ATOM 881 CG HIS A 56 -14.149 -11.234 -4.924 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.101 -10.732 -6.207 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.376 -11.786 -4.783 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.250 -10.969 -6.814 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.041 -11.608 -5.972 1.00 0.00 N ATOM 0 H HIS A 56 -13.069 -8.666 -3.883 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.332 -10.673 -2.337 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.167 -10.641 -4.459 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.673 -12.136 -3.697 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.303 -10.252 -6.623 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.761 -12.275 -3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.500 -10.688 -7.826 1.00 0.00 H new ATOM 893 N GLU A 57 -12.463 -11.864 -0.994 1.00 0.00 N ATOM 894 CA GLU A 57 -11.555 -12.290 0.064 1.00 0.00 C ATOM 895 C GLU A 57 -10.104 -12.229 -0.407 1.00 0.00 C ATOM 896 O GLU A 57 -9.176 -12.256 0.401 1.00 0.00 O ATOM 897 CB GLU A 57 -11.896 -13.711 0.517 1.00 0.00 C ATOM 898 CG GLU A 57 -11.238 -14.106 1.829 1.00 0.00 C ATOM 899 CD GLU A 57 -11.006 -15.600 1.939 1.00 0.00 C ATOM 900 OE1 GLU A 57 -10.321 -16.162 1.059 1.00 0.00 O ATOM 901 OE2 GLU A 57 -11.511 -16.209 2.906 1.00 0.00 O ATOM 0 H GLU A 57 -13.194 -12.539 -1.220 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.674 -11.609 0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.977 -13.800 0.621 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.591 -14.414 -0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.285 -13.586 1.924 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.864 -13.777 2.658 1.00 0.00 H new ATOM 908 N HIS A 58 -9.918 -12.147 -1.721 1.00 0.00 N ATOM 909 CA HIS A 58 -8.581 -12.082 -2.300 1.00 0.00 C ATOM 910 C HIS A 58 -8.263 -10.667 -2.776 1.00 0.00 C ATOM 911 O HIS A 58 -7.099 -10.271 -2.844 1.00 0.00 O ATOM 912 CB HIS A 58 -8.459 -13.064 -3.466 1.00 0.00 C ATOM 913 CG HIS A 58 -9.519 -12.890 -4.509 1.00 0.00 C ATOM 914 ND1 HIS A 58 -9.606 -12.026 -5.548 1.00 0.00 N flip ATOM 915 CD2 HIS A 58 -10.662 -13.659 -4.556 1.00 0.00 C flip ATOM 916 CE1 HIS A 58 -10.787 -12.288 -6.198 1.00 0.00 C flip ATOM 917 NE2 HIS A 58 -11.405 -13.278 -5.580 1.00 0.00 N flip ATOM 0 H HIS A 58 -10.675 -12.124 -2.404 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.863 -12.356 -1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.480 -12.944 -3.931 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.505 -14.082 -3.079 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -10.911 -14.450 -3.864 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.151 -11.769 -7.072 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -12.303 -13.680 -5.848 1.00 0.00 H new ATOM 925 N CYS A 59 -9.305 -9.911 -3.105 1.00 0.00 N ATOM 926 CA CYS A 59 -9.138 -8.542 -3.576 1.00 0.00 C ATOM 927 C CYS A 59 -8.788 -7.608 -2.421 1.00 0.00 C ATOM 928 O CYS A 59 -8.683 -6.395 -2.600 1.00 0.00 O ATOM 929 CB CYS A 59 -10.415 -8.059 -4.268 1.00 0.00 C ATOM 930 SG CYS A 59 -10.794 -8.930 -5.822 1.00 0.00 S ATOM 0 H CYS A 59 -10.274 -10.224 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.317 -8.529 -4.293 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.254 -8.179 -3.583 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.322 -6.993 -4.475 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.562 -8.186 -6.560 1.00 0.00 H new ATOM 935 N GLN A 60 -8.608 -8.184 -1.236 1.00 0.00 N ATOM 936 CA GLN A 60 -8.271 -7.403 -0.052 1.00 0.00 C ATOM 937 C GLN A 60 -6.759 -7.318 0.131 1.00 0.00 C ATOM 938 O GLN A 60 -6.225 -6.266 0.484 1.00 0.00 O ATOM 939 CB GLN A 60 -8.913 -8.020 1.192 1.00 0.00 C ATOM 940 CG GLN A 60 -8.099 -9.152 1.799 1.00 0.00 C ATOM 941 CD GLN A 60 -8.664 -9.633 3.120 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.985 -8.834 4.000 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.789 -10.947 3.267 1.00 0.00 N ATOM 0 H GLN A 60 -8.690 -9.187 -1.071 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.660 -6.394 -0.190 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -9.053 -7.242 1.942 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.903 -8.394 0.932 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.064 -9.986 1.098 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.072 -8.817 1.948 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.511 -11.573 2.512 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.163 -11.330 4.135 1.00 0.00 H new ATOM 952 N SER A 61 -6.075 -8.432 -0.111 1.00 0.00 N ATOM 953 CA SER A 61 -4.624 -8.484 0.031 1.00 0.00 C ATOM 954 C SER A 61 -3.964 -7.328 -0.714 1.00 0.00 C ATOM 955 O SER A 61 -3.000 -6.734 -0.231 1.00 0.00 O ATOM 956 CB SER A 61 -4.087 -9.817 -0.492 1.00 0.00 C ATOM 957 OG SER A 61 -2.670 -9.827 -0.503 1.00 0.00 O ATOM 0 H SER A 61 -6.502 -9.310 -0.406 1.00 0.00 H new ATOM 0 HA SER A 61 -4.383 -8.395 1.090 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.455 -10.631 0.133 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.463 -9.994 -1.500 1.00 0.00 H new ATOM 0 HG SER A 61 -2.352 -10.690 -0.840 1.00 0.00 H new ATOM 963 N TYR A 62 -4.489 -7.016 -1.893 1.00 0.00 N ATOM 964 CA TYR A 62 -3.950 -5.933 -2.707 1.00 0.00 C ATOM 965 C TYR A 62 -4.214 -4.579 -2.057 1.00 0.00 C ATOM 966 O TYR A 62 -3.485 -3.613 -2.287 1.00 0.00 O ATOM 967 CB TYR A 62 -4.562 -5.967 -4.109 1.00 0.00 C ATOM 968 CG TYR A 62 -4.755 -7.365 -4.651 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.667 -8.190 -4.903 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.027 -7.860 -4.912 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.839 -9.468 -5.400 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.209 -9.137 -5.407 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.112 -9.937 -5.650 1.00 0.00 C ATOM 974 OH TYR A 62 -5.287 -11.209 -6.144 1.00 0.00 O ATOM 0 H TYR A 62 -5.287 -7.498 -2.307 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.872 -6.074 -2.785 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.526 -5.458 -4.088 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.921 -5.408 -4.790 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.669 -7.827 -4.707 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.888 -7.236 -4.725 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.982 -10.096 -5.592 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.205 -9.507 -5.603 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.244 -11.385 -6.263 1.00 0.00 H new ATOM 984 N VAL A 63 -5.262 -4.515 -1.242 1.00 0.00 N ATOM 985 CA VAL A 63 -5.623 -3.280 -0.556 1.00 0.00 C ATOM 986 C VAL A 63 -5.522 -3.443 0.957 1.00 0.00 C ATOM 987 O VAL A 63 -6.305 -2.860 1.706 1.00 0.00 O ATOM 988 CB VAL A 63 -7.051 -2.833 -0.919 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.263 -2.893 -2.424 1.00 0.00 C ATOM 990 CG2 VAL A 63 -8.078 -3.690 -0.194 1.00 0.00 C ATOM 0 H VAL A 63 -5.876 -5.304 -1.041 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.917 -2.517 -0.885 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.182 -1.800 -0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.278 -2.574 -2.662 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.550 -2.233 -2.918 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.114 -3.915 -2.772 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.082 -3.360 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.950 -4.733 -0.482 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.939 -3.591 0.883 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.553 -4.238 1.398 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.351 -4.477 2.822 1.00 0.00 C ATOM 1002 C GLU A 64 -3.624 -3.304 3.473 1.00 0.00 C ATOM 1003 O GLU A 64 -3.906 -2.942 4.615 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.556 -5.767 3.038 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.429 -6.995 3.232 1.00 0.00 C ATOM 1006 CD GLU A 64 -5.124 -7.009 4.580 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -4.428 -6.862 5.607 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -6.362 -7.167 4.608 1.00 0.00 O ATOM 0 H GLU A 64 -3.896 -4.727 0.790 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.330 -4.580 3.289 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.902 -5.928 2.181 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.914 -5.646 3.911 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.178 -7.033 2.441 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -3.816 -7.891 3.134 1.00 0.00 H new ATOM 1015 N MET A 65 -2.686 -2.715 2.738 1.00 0.00 N ATOM 1016 CA MET A 65 -1.919 -1.582 3.243 1.00 0.00 C ATOM 1017 C MET A 65 -2.179 -0.333 2.406 1.00 0.00 C ATOM 1018 O MET A 65 -1.281 0.482 2.197 1.00 0.00 O ATOM 1019 CB MET A 65 -0.424 -1.909 3.240 1.00 0.00 C ATOM 1020 CG MET A 65 0.097 -2.359 1.885 1.00 0.00 C ATOM 1021 SD MET A 65 0.692 -0.985 0.880 1.00 0.00 S ATOM 1022 CE MET A 65 2.436 -0.998 1.287 1.00 0.00 C ATOM 0 H MET A 65 -2.439 -3.003 1.791 1.00 0.00 H new ATOM 0 HA MET A 65 -2.239 -1.386 4.266 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.133 -1.028 3.560 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.230 -2.692 3.973 1.00 0.00 H new ATOM 0 HG2 MET A 65 0.906 -3.075 2.030 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.697 -2.879 1.349 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.943 -0.202 0.742 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.561 -0.840 2.358 1.00 0.00 H new ATOM 0 HE3 MET A 65 2.867 -1.960 1.009 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.412 -0.191 1.931 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.789 0.959 1.117 1.00 0.00 C ATOM 1034 C GLN A 66 -4.594 1.964 1.934 1.00 0.00 C ATOM 1035 O GLN A 66 -5.603 1.615 2.546 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.599 0.506 -0.099 1.00 0.00 C ATOM 1037 CG GLN A 66 -5.188 1.656 -0.900 1.00 0.00 C ATOM 1038 CD GLN A 66 -6.172 1.189 -1.954 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -5.722 1.135 -3.202 1.00 0.00 O flip ATOM 1040 NE2 GLN A 66 -7.325 0.880 -1.650 1.00 0.00 N flip ATOM 0 H GLN A 66 -4.167 -0.857 2.095 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.876 1.446 0.775 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.959 -0.089 -0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.407 -0.145 0.235 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.689 2.347 -0.222 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.381 2.209 -1.381 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -7.629 0.936 -0.678 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -7.976 0.568 -2.370 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.140 3.213 1.939 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.817 4.269 2.682 1.00 0.00 C ATOM 1051 C ARG A 67 -6.299 4.323 2.321 1.00 0.00 C ATOM 1052 O ARG A 67 -6.659 4.512 1.159 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.162 5.622 2.398 1.00 0.00 C ATOM 1054 CG ARG A 67 -2.663 5.637 2.645 1.00 0.00 C ATOM 1055 CD ARG A 67 -2.149 7.050 2.871 1.00 0.00 C ATOM 1056 NE ARG A 67 -2.043 7.800 1.622 1.00 0.00 N ATOM 1057 CZ ARG A 67 -1.874 9.116 1.567 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -1.793 9.825 2.685 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -1.786 9.727 0.392 1.00 0.00 N ATOM 0 H ARG A 67 -3.306 3.518 1.437 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.727 4.046 3.745 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.354 5.898 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.632 6.382 3.022 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.430 5.021 3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.148 5.194 1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.818 7.574 3.553 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.172 7.008 3.353 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.102 7.285 0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.861 9.360 3.590 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.663 10.836 2.640 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.848 9.186 -0.470 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -1.656 10.738 0.351 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.153 4.156 3.325 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.596 4.185 3.115 1.00 0.00 C ATOM 1075 C CYS A 68 -9.068 5.595 2.772 1.00 0.00 C ATOM 1076 O CYS A 68 -8.839 6.538 3.530 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.324 3.680 4.362 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.137 3.618 4.190 1.00 0.00 S ATOM 0 H CYS A 68 -6.871 3.999 4.293 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.829 3.529 2.276 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.958 2.682 4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.071 4.325 5.204 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.545 2.392 4.336 1.00 0.00 H new