USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 473 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 30 ASN : amide:sc= 0.786 K(o=1.1,f=-4.5!) USER MOD Set 1.2: A 32 SER OG : rot 84:sc= 0.318 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -1.42 USER MOD Single : A 31 THR OG1 : rot -167:sc= -1.7 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot -170:sc= -2.21! USER MOD Single : A 36 SER OG : rot 180:sc= 0.185 USER MOD Single : A 37 ASN : amide:sc= -0.675 X(o=-0.67,f=-0.67) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN :FLIP amide:sc= -2.06 F(o=-3.6!,f=-2.1) USER MOD Single : A 62 HIS : no HD1:sc= -9.28! C(o=-9.3!,f=-12!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.912 F(o=-2.9,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.240 -9.394 -5.080 1.00 0.00 N ATOM 177 CA CYS A 12 0.391 -9.742 -6.353 1.00 0.00 C ATOM 178 C CYS A 12 1.507 -10.762 -6.145 1.00 0.00 C ATOM 179 O CYS A 12 1.948 -11.001 -5.020 1.00 0.00 O ATOM 180 CB CYS A 12 0.999 -8.497 -6.992 1.00 0.00 C ATOM 181 SG CYS A 12 -0.315 -7.456 -7.683 1.00 0.00 S ATOM 0 HA CYS A 12 -0.377 -10.166 -7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.567 -7.936 -6.249 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.698 -8.785 -7.777 1.00 0.00 H new ATOM 186 N PHE A 13 1.973 -11.343 -7.246 1.00 0.00 N ATOM 187 CA PHE A 13 3.057 -12.317 -7.174 1.00 0.00 C ATOM 188 C PHE A 13 4.375 -11.587 -6.956 1.00 0.00 C ATOM 189 O PHE A 13 5.195 -11.978 -6.124 1.00 0.00 O ATOM 190 CB PHE A 13 3.146 -13.125 -8.472 1.00 0.00 C ATOM 191 CG PHE A 13 2.328 -14.388 -8.339 1.00 0.00 C ATOM 192 CD1 PHE A 13 0.930 -14.318 -8.331 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.968 -15.627 -8.224 1.00 0.00 C ATOM 194 CE1 PHE A 13 0.171 -15.488 -8.207 1.00 0.00 C ATOM 195 CE2 PHE A 13 2.208 -16.798 -8.101 1.00 0.00 C ATOM 196 CZ PHE A 13 0.810 -16.728 -8.093 1.00 0.00 C ATOM 0 H PHE A 13 1.623 -11.160 -8.186 1.00 0.00 H new ATOM 0 HA PHE A 13 2.858 -12.998 -6.346 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.781 -12.530 -9.309 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.185 -13.374 -8.687 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.437 -13.361 -8.420 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.047 -15.681 -8.230 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.908 -15.434 -8.199 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.701 -17.755 -8.012 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.225 -17.631 -7.999 1.00 0.00 H new ATOM 206 N SER A 14 4.560 -10.512 -7.716 1.00 0.00 N ATOM 207 CA SER A 14 5.770 -9.709 -7.609 1.00 0.00 C ATOM 208 C SER A 14 5.426 -8.319 -7.085 1.00 0.00 C ATOM 209 O SER A 14 4.328 -7.811 -7.315 1.00 0.00 O ATOM 210 CB SER A 14 6.447 -9.573 -8.971 1.00 0.00 C ATOM 211 OG SER A 14 6.927 -10.845 -9.386 1.00 0.00 O ATOM 0 H SER A 14 3.890 -10.179 -8.409 1.00 0.00 H new ATOM 0 HA SER A 14 6.451 -10.208 -6.919 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.741 -9.181 -9.703 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.271 -8.862 -8.911 1.00 0.00 H new ATOM 0 HG SER A 14 7.361 -10.761 -10.261 1.00 0.00 H new ATOM 217 N PHE A 15 6.369 -7.711 -6.373 1.00 0.00 N ATOM 218 CA PHE A 15 6.144 -6.382 -5.815 1.00 0.00 C ATOM 219 C PHE A 15 7.161 -5.383 -6.359 1.00 0.00 C ATOM 220 O PHE A 15 7.976 -5.711 -7.222 1.00 0.00 O ATOM 221 CB PHE A 15 6.252 -6.426 -4.290 1.00 0.00 C ATOM 222 CG PHE A 15 5.177 -7.327 -3.715 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.855 -7.255 -4.186 1.00 0.00 C ATOM 224 CD2 PHE A 15 5.505 -8.237 -2.704 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.872 -8.091 -3.647 1.00 0.00 C ATOM 226 CE2 PHE A 15 4.521 -9.073 -2.164 1.00 0.00 C ATOM 227 CZ PHE A 15 3.204 -9.000 -2.635 1.00 0.00 C ATOM 0 H PHE A 15 7.285 -8.111 -6.170 1.00 0.00 H new ATOM 0 HA PHE A 15 5.143 -6.062 -6.105 1.00 0.00 H new ATOM 0 HB2 PHE A 15 7.237 -6.791 -3.998 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.151 -5.420 -3.882 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.598 -6.553 -4.965 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.520 -8.294 -2.339 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.857 -8.036 -4.011 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.777 -9.775 -1.384 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.445 -9.645 -2.218 1.00 0.00 H new ATOM 237 N ALA A 16 7.099 -4.156 -5.844 1.00 0.00 N ATOM 238 CA ALA A 16 8.014 -3.105 -6.279 1.00 0.00 C ATOM 239 C ALA A 16 9.202 -2.995 -5.321 1.00 0.00 C ATOM 240 O ALA A 16 9.650 -1.899 -4.983 1.00 0.00 O ATOM 241 CB ALA A 16 7.285 -1.759 -6.333 1.00 0.00 C ATOM 0 H ALA A 16 6.430 -3.868 -5.130 1.00 0.00 H new ATOM 0 HA ALA A 16 8.379 -3.363 -7.273 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.978 -0.983 -6.659 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.455 -1.823 -7.036 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.903 -1.512 -5.342 1.00 0.00 H new ATOM 247 N GLU A 17 9.709 -4.148 -4.890 1.00 0.00 N ATOM 248 CA GLU A 17 10.846 -4.176 -3.974 1.00 0.00 C ATOM 249 C GLU A 17 12.067 -3.496 -4.596 1.00 0.00 C ATOM 250 O GLU A 17 12.950 -3.013 -3.887 1.00 0.00 O ATOM 251 CB GLU A 17 11.209 -5.619 -3.619 1.00 0.00 C ATOM 252 CG GLU A 17 11.425 -6.422 -4.902 1.00 0.00 C ATOM 253 CD GLU A 17 12.186 -7.704 -4.579 1.00 0.00 C ATOM 254 OE1 GLU A 17 11.629 -8.544 -3.894 1.00 0.00 O ATOM 255 OE2 GLU A 17 13.317 -7.827 -5.023 1.00 0.00 O ATOM 0 H GLU A 17 9.355 -5.066 -5.157 1.00 0.00 H new ATOM 0 HA GLU A 17 10.557 -3.636 -3.072 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.112 -5.638 -3.009 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.414 -6.070 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.465 -6.662 -5.359 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.983 -5.828 -5.626 1.00 0.00 H new ATOM 262 N GLN A 18 12.110 -3.462 -5.929 1.00 0.00 N ATOM 263 CA GLN A 18 13.231 -2.840 -6.635 1.00 0.00 C ATOM 264 C GLN A 18 13.387 -1.377 -6.225 1.00 0.00 C ATOM 265 O GLN A 18 12.664 -0.877 -5.363 1.00 0.00 O ATOM 266 CB GLN A 18 13.013 -2.912 -8.148 1.00 0.00 C ATOM 267 CG GLN A 18 13.026 -4.375 -8.596 1.00 0.00 C ATOM 268 CD GLN A 18 12.274 -4.508 -9.916 1.00 0.00 C ATOM 269 OE1 GLN A 18 12.824 -4.233 -10.983 1.00 0.00 O ATOM 270 NE2 GLN A 18 11.035 -4.918 -9.908 1.00 0.00 N ATOM 0 H GLN A 18 11.390 -3.853 -6.536 1.00 0.00 H new ATOM 0 HA GLN A 18 14.136 -3.385 -6.368 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.063 -2.448 -8.412 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.794 -2.355 -8.666 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.053 -4.722 -8.713 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.562 -5.004 -7.836 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.579 -5.146 -9.025 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.523 -5.011 -10.785 1.00 0.00 H new ATOM 279 N GLU A 19 14.346 -0.699 -6.852 1.00 0.00 N ATOM 280 CA GLU A 19 14.598 0.707 -6.545 1.00 0.00 C ATOM 281 C GLU A 19 13.713 1.613 -7.403 1.00 0.00 C ATOM 282 O GLU A 19 14.197 2.485 -8.127 1.00 0.00 O ATOM 283 CB GLU A 19 16.070 1.048 -6.799 1.00 0.00 C ATOM 284 CG GLU A 19 16.885 0.763 -5.535 1.00 0.00 C ATOM 285 CD GLU A 19 18.325 0.442 -5.922 1.00 0.00 C ATOM 286 OE1 GLU A 19 18.596 -0.710 -6.217 1.00 0.00 O ATOM 287 OE2 GLU A 19 19.136 1.354 -5.914 1.00 0.00 O ATOM 0 H GLU A 19 14.955 -1.095 -7.568 1.00 0.00 H new ATOM 0 HA GLU A 19 14.363 0.873 -5.494 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.453 0.458 -7.632 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.168 2.097 -7.079 1.00 0.00 H new ATOM 0 HG2 GLU A 19 16.859 1.626 -4.870 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.449 -0.073 -4.989 1.00 0.00 H new ATOM 294 N ILE A 20 12.403 1.400 -7.309 1.00 0.00 N ATOM 295 CA ILE A 20 11.456 2.205 -8.075 1.00 0.00 C ATOM 296 C ILE A 20 11.421 3.643 -7.522 1.00 0.00 C ATOM 297 O ILE A 20 11.052 3.851 -6.366 1.00 0.00 O ATOM 298 CB ILE A 20 10.052 1.580 -8.005 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.083 2.381 -8.885 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.543 1.573 -6.559 1.00 0.00 C ATOM 301 CD1 ILE A 20 8.999 1.736 -10.270 1.00 0.00 C ATOM 0 H ILE A 20 11.977 0.686 -6.718 1.00 0.00 H new ATOM 0 HA ILE A 20 11.777 2.232 -9.116 1.00 0.00 H new ATOM 0 HB ILE A 20 10.109 0.553 -8.366 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.095 2.409 -8.425 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.423 3.413 -8.973 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.549 1.128 -6.525 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.223 0.990 -5.937 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.495 2.596 -6.185 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.311 2.305 -10.895 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.987 1.731 -10.730 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.639 0.712 -10.173 1.00 0.00 H new ATOM 313 N PRO A 21 11.812 4.656 -8.320 1.00 0.00 N ATOM 314 CA PRO A 21 11.813 6.053 -7.853 1.00 0.00 C ATOM 315 C PRO A 21 10.468 6.746 -8.056 1.00 0.00 C ATOM 316 O PRO A 21 9.588 6.237 -8.749 1.00 0.00 O ATOM 317 CB PRO A 21 12.877 6.683 -8.744 1.00 0.00 C ATOM 318 CG PRO A 21 12.968 5.830 -10.007 1.00 0.00 C ATOM 319 CD PRO A 21 12.275 4.495 -9.716 1.00 0.00 C ATOM 0 HA PRO A 21 12.003 6.137 -6.783 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.612 7.711 -8.992 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.838 6.716 -8.231 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.489 6.335 -10.846 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.009 5.668 -10.285 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.444 4.315 -10.398 1.00 0.00 H new ATOM 0 HD3 PRO A 21 12.960 3.654 -9.819 1.00 0.00 H new ATOM 327 N LEU A 22 10.328 7.922 -7.451 1.00 0.00 N ATOM 328 CA LEU A 22 9.093 8.692 -7.576 1.00 0.00 C ATOM 329 C LEU A 22 8.856 9.090 -9.031 1.00 0.00 C ATOM 330 O LEU A 22 7.720 9.291 -9.453 1.00 0.00 O ATOM 331 CB LEU A 22 9.156 9.955 -6.714 1.00 0.00 C ATOM 332 CG LEU A 22 8.840 9.756 -5.229 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.435 9.170 -5.076 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.861 8.800 -4.609 1.00 0.00 C ATOM 0 H LEU A 22 11.046 8.360 -6.874 1.00 0.00 H new ATOM 0 HA LEU A 22 8.271 8.064 -7.234 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.154 10.384 -6.801 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.458 10.687 -7.121 1.00 0.00 H new ATOM 0 HG LEU A 22 8.889 10.718 -4.720 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.213 9.029 -4.018 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.706 9.853 -5.512 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.384 8.209 -5.588 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.634 8.660 -3.552 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.816 7.838 -5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.862 9.219 -4.712 1.00 0.00 H new ATOM 346 N ARG A 23 9.938 9.194 -9.798 1.00 0.00 N ATOM 347 CA ARG A 23 9.823 9.556 -11.208 1.00 0.00 C ATOM 348 C ARG A 23 8.977 8.527 -11.970 1.00 0.00 C ATOM 349 O ARG A 23 8.474 8.808 -13.057 1.00 0.00 O ATOM 350 CB ARG A 23 11.213 9.640 -11.852 1.00 0.00 C ATOM 351 CG ARG A 23 11.682 11.096 -11.878 1.00 0.00 C ATOM 352 CD ARG A 23 11.016 11.824 -13.046 1.00 0.00 C ATOM 353 NE ARG A 23 11.541 13.186 -13.176 1.00 0.00 N ATOM 354 CZ ARG A 23 11.257 13.961 -14.233 1.00 0.00 C ATOM 355 NH1 ARG A 23 10.491 13.531 -15.207 1.00 0.00 N ATOM 356 NH2 ARG A 23 11.753 15.168 -14.294 1.00 0.00 N ATOM 0 H ARG A 23 10.892 9.035 -9.473 1.00 0.00 H new ATOM 0 HA ARG A 23 9.335 10.529 -11.264 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.921 9.030 -11.292 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.180 9.240 -12.866 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.430 11.587 -10.938 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.766 11.138 -11.980 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.189 11.273 -13.970 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.937 11.858 -12.892 1.00 0.00 H new ATOM 0 HE ARG A 23 12.141 13.556 -12.439 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.098 12.590 -15.170 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.288 14.137 -16.002 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.350 15.513 -13.542 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.543 15.766 -15.093 1.00 0.00 H new ATOM 370 N ALA A 24 8.827 7.331 -11.392 1.00 0.00 N ATOM 371 CA ALA A 24 8.046 6.279 -12.037 1.00 0.00 C ATOM 372 C ALA A 24 6.710 6.068 -11.321 1.00 0.00 C ATOM 373 O ALA A 24 5.745 5.587 -11.916 1.00 0.00 O ATOM 374 CB ALA A 24 8.824 4.961 -12.031 1.00 0.00 C ATOM 0 H ALA A 24 9.231 7.072 -10.492 1.00 0.00 H new ATOM 0 HA ALA A 24 7.855 6.592 -13.063 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.230 4.186 -12.515 1.00 0.00 H new ATOM 0 HB2 ALA A 24 9.762 5.090 -12.571 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.035 4.668 -11.003 1.00 0.00 H new ATOM 380 N ILE A 25 6.664 6.420 -10.038 1.00 0.00 N ATOM 381 CA ILE A 25 5.445 6.252 -9.253 1.00 0.00 C ATOM 382 C ILE A 25 4.744 7.596 -9.058 1.00 0.00 C ATOM 383 O ILE A 25 5.355 8.657 -9.171 1.00 0.00 O ATOM 384 CB ILE A 25 5.771 5.644 -7.884 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.642 4.394 -8.069 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.476 5.251 -7.177 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.077 3.859 -6.700 1.00 0.00 C ATOM 0 H ILE A 25 7.449 6.820 -9.524 1.00 0.00 H new ATOM 0 HA ILE A 25 4.782 5.579 -9.796 1.00 0.00 H new ATOM 0 HB ILE A 25 6.308 6.379 -7.285 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.085 3.628 -8.609 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.518 4.635 -8.671 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.709 4.819 -6.204 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.853 6.135 -7.041 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.940 4.518 -7.780 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.695 2.972 -6.836 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.650 4.624 -6.176 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.195 3.601 -6.113 1.00 0.00 H new ATOM 399 N LEU A 26 3.448 7.536 -8.771 1.00 0.00 N ATOM 400 CA LEU A 26 2.657 8.747 -8.568 1.00 0.00 C ATOM 401 C LEU A 26 2.155 8.830 -7.132 1.00 0.00 C ATOM 402 O LEU A 26 2.321 9.844 -6.453 1.00 0.00 O ATOM 403 CB LEU A 26 1.459 8.762 -9.515 1.00 0.00 C ATOM 404 CG LEU A 26 1.788 9.140 -10.959 1.00 0.00 C ATOM 405 CD1 LEU A 26 0.523 9.045 -11.807 1.00 0.00 C ATOM 406 CD2 LEU A 26 2.322 10.574 -11.001 1.00 0.00 C ATOM 0 H LEU A 26 2.924 6.666 -8.674 1.00 0.00 H new ATOM 0 HA LEU A 26 3.298 9.604 -8.774 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.997 7.775 -9.509 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.718 9.463 -9.130 1.00 0.00 H new ATOM 0 HG LEU A 26 2.543 8.459 -11.352 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.755 9.314 -12.838 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.140 8.025 -11.776 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.230 9.728 -11.414 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.557 10.845 -12.030 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.566 11.255 -10.610 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.224 10.644 -10.392 1.00 0.00 H new ATOM 418 N CYS A 27 1.538 7.747 -6.681 1.00 0.00 N ATOM 419 CA CYS A 27 1.005 7.685 -5.320 1.00 0.00 C ATOM 420 C CYS A 27 0.926 6.234 -4.864 1.00 0.00 C ATOM 421 O CYS A 27 1.206 5.316 -5.636 1.00 0.00 O ATOM 422 CB CYS A 27 -0.394 8.308 -5.252 1.00 0.00 C ATOM 423 SG CYS A 27 -1.462 7.559 -6.511 1.00 0.00 S ATOM 0 H CYS A 27 1.393 6.901 -7.232 1.00 0.00 H new ATOM 0 HA CYS A 27 1.673 8.246 -4.667 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.822 8.155 -4.261 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.331 9.385 -5.410 1.00 0.00 H new ATOM 428 N TYR A 28 0.543 6.023 -3.604 1.00 0.00 N ATOM 429 CA TYR A 28 0.443 4.662 -3.085 1.00 0.00 C ATOM 430 C TYR A 28 -0.895 4.438 -2.371 1.00 0.00 C ATOM 431 O TYR A 28 -1.575 5.385 -1.976 1.00 0.00 O ATOM 432 CB TYR A 28 1.659 4.337 -2.181 1.00 0.00 C ATOM 433 CG TYR A 28 1.386 4.547 -0.699 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.755 5.712 -0.254 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.777 3.564 0.221 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.509 5.894 1.113 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.534 3.746 1.586 1.00 0.00 C ATOM 438 CZ TYR A 28 0.900 4.911 2.033 1.00 0.00 C ATOM 439 OH TYR A 28 0.655 5.088 3.378 1.00 0.00 O ATOM 0 H TYR A 28 0.303 6.758 -2.939 1.00 0.00 H new ATOM 0 HA TYR A 28 0.467 3.966 -3.923 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.957 3.301 -2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.501 4.962 -2.479 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.458 6.471 -0.963 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.266 2.665 -0.125 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.018 6.792 1.458 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.835 2.989 2.294 1.00 0.00 H new ATOM 0 HH TYR A 28 0.988 4.313 3.876 1.00 0.00 H new ATOM 449 N ARG A 29 -1.257 3.169 -2.217 1.00 0.00 N ATOM 450 CA ARG A 29 -2.510 2.815 -1.555 1.00 0.00 C ATOM 451 C ARG A 29 -2.472 1.364 -1.081 1.00 0.00 C ATOM 452 O ARG A 29 -2.015 0.474 -1.799 1.00 0.00 O ATOM 453 CB ARG A 29 -3.692 2.997 -2.511 1.00 0.00 C ATOM 454 CG ARG A 29 -3.444 2.205 -3.805 1.00 0.00 C ATOM 455 CD ARG A 29 -4.464 1.071 -3.925 1.00 0.00 C ATOM 456 NE ARG A 29 -5.762 1.587 -4.368 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.711 0.790 -4.878 1.00 0.00 C ATOM 458 NH1 ARG A 29 -6.521 -0.501 -5.005 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.848 1.310 -5.255 1.00 0.00 N ATOM 0 H ARG A 29 -0.706 2.373 -2.538 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.634 3.475 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.612 2.655 -2.036 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.826 4.054 -2.741 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.520 2.867 -4.667 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.433 1.798 -3.804 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.103 0.324 -4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.575 0.571 -2.963 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.949 2.586 -4.285 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.637 -0.918 -4.713 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.257 -1.089 -5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.006 2.313 -5.160 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.578 0.713 -5.645 1.00 0.00 H new ATOM 473 N ASN A 30 -2.961 1.132 0.135 1.00 0.00 N ATOM 474 CA ASN A 30 -2.982 -0.219 0.694 1.00 0.00 C ATOM 475 C ASN A 30 -4.014 -1.077 -0.033 1.00 0.00 C ATOM 476 O ASN A 30 -4.923 -0.558 -0.680 1.00 0.00 O ATOM 477 CB ASN A 30 -3.329 -0.176 2.184 1.00 0.00 C ATOM 478 CG ASN A 30 -4.622 0.607 2.384 1.00 0.00 C ATOM 479 OD1 ASN A 30 -4.710 1.776 2.012 1.00 0.00 O ATOM 480 ND2 ASN A 30 -5.641 0.026 2.956 1.00 0.00 N ATOM 0 H ASN A 30 -3.344 1.852 0.747 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.991 -0.654 0.566 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.441 -1.189 2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.519 0.291 2.743 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.510 0.541 3.094 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -5.568 -0.943 3.265 1.00 0.00 H new ATOM 487 N THR A 31 -3.868 -2.397 0.079 1.00 0.00 N ATOM 488 CA THR A 31 -4.805 -3.308 -0.579 1.00 0.00 C ATOM 489 C THR A 31 -5.293 -4.385 0.393 1.00 0.00 C ATOM 490 O THR A 31 -5.116 -5.583 0.163 1.00 0.00 O ATOM 491 CB THR A 31 -4.149 -3.969 -1.803 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.104 -4.789 -2.460 1.00 0.00 O ATOM 493 CG2 THR A 31 -2.947 -4.826 -1.380 1.00 0.00 C ATOM 0 H THR A 31 -3.125 -2.853 0.608 1.00 0.00 H new ATOM 0 HA THR A 31 -5.663 -2.722 -0.910 1.00 0.00 H new ATOM 0 HB THR A 31 -3.799 -3.187 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.649 -5.366 -3.108 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.498 -5.284 -2.262 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.209 -4.197 -0.882 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.279 -5.606 -0.695 1.00 0.00 H new ATOM 501 N SER A 32 -5.921 -3.948 1.480 1.00 0.00 N ATOM 502 CA SER A 32 -6.436 -4.889 2.471 1.00 0.00 C ATOM 503 C SER A 32 -7.577 -5.700 1.868 1.00 0.00 C ATOM 504 O SER A 32 -7.865 -5.592 0.677 1.00 0.00 O ATOM 505 CB SER A 32 -6.938 -4.163 3.724 1.00 0.00 C ATOM 506 OG SER A 32 -6.583 -2.786 3.659 1.00 0.00 O ATOM 0 H SER A 32 -6.084 -2.965 1.696 1.00 0.00 H new ATOM 0 HA SER A 32 -5.619 -5.550 2.761 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.020 -4.265 3.806 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.507 -4.617 4.616 1.00 0.00 H new ATOM 0 HG SER A 32 -7.252 -2.300 3.132 1.00 0.00 H new ATOM 512 N SER A 33 -8.219 -6.516 2.707 1.00 0.00 N ATOM 513 CA SER A 33 -9.330 -7.362 2.256 1.00 0.00 C ATOM 514 C SER A 33 -8.800 -8.458 1.337 1.00 0.00 C ATOM 515 O SER A 33 -8.806 -9.638 1.685 1.00 0.00 O ATOM 516 CB SER A 33 -10.393 -6.543 1.513 1.00 0.00 C ATOM 517 OG SER A 33 -11.560 -7.338 1.342 1.00 0.00 O ATOM 0 H SER A 33 -7.992 -6.610 3.697 1.00 0.00 H new ATOM 0 HA SER A 33 -9.795 -7.805 3.137 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.632 -5.640 2.075 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.011 -6.223 0.544 1.00 0.00 H new ATOM 0 HG SER A 33 -12.243 -6.819 0.869 1.00 0.00 H new ATOM 523 N ILE A 34 -8.318 -8.049 0.168 1.00 0.00 N ATOM 524 CA ILE A 34 -7.758 -8.992 -0.788 1.00 0.00 C ATOM 525 C ILE A 34 -6.464 -9.589 -0.231 1.00 0.00 C ATOM 526 O ILE A 34 -6.104 -10.724 -0.543 1.00 0.00 O ATOM 527 CB ILE A 34 -7.475 -8.285 -2.125 1.00 0.00 C ATOM 528 CG1 ILE A 34 -6.912 -9.289 -3.138 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.463 -7.152 -1.916 1.00 0.00 C ATOM 530 CD1 ILE A 34 -8.001 -10.294 -3.518 1.00 0.00 C ATOM 0 H ILE A 34 -8.305 -7.076 -0.137 1.00 0.00 H new ATOM 0 HA ILE A 34 -8.478 -9.793 -0.958 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.408 -7.870 -2.506 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.559 -8.766 -4.027 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.054 -9.810 -2.712 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.269 -6.657 -2.868 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.867 -6.429 -1.207 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.533 -7.563 -1.524 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.602 -11.008 -4.238 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.333 -10.825 -2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.845 -9.766 -3.961 1.00 0.00 H new ATOM 542 N CYS A 35 -5.768 -8.807 0.595 1.00 0.00 N ATOM 543 CA CYS A 35 -4.516 -9.270 1.182 1.00 0.00 C ATOM 544 C CYS A 35 -4.702 -9.569 2.665 1.00 0.00 C ATOM 545 O CYS A 35 -5.756 -9.298 3.241 1.00 0.00 O ATOM 546 CB CYS A 35 -3.429 -8.210 1.011 1.00 0.00 C ATOM 547 SG CYS A 35 -2.942 -8.122 -0.719 1.00 0.00 S ATOM 0 H CYS A 35 -6.047 -7.865 0.868 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.215 -10.183 0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.796 -7.240 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.566 -8.455 1.630 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.881 -7.379 -0.834 1.00 0.00 H new ATOM 552 N SER A 36 -3.667 -10.135 3.275 1.00 0.00 N ATOM 553 CA SER A 36 -3.723 -10.474 4.694 1.00 0.00 C ATOM 554 C SER A 36 -3.610 -9.215 5.545 1.00 0.00 C ATOM 555 O SER A 36 -4.575 -8.788 6.180 1.00 0.00 O ATOM 556 CB SER A 36 -2.588 -11.428 5.063 1.00 0.00 C ATOM 557 OG SER A 36 -1.366 -10.930 4.534 1.00 0.00 O ATOM 0 H SER A 36 -2.786 -10.367 2.816 1.00 0.00 H new ATOM 0 HA SER A 36 -4.680 -10.959 4.886 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.516 -11.525 6.146 1.00 0.00 H new ATOM 0 HB3 SER A 36 -2.790 -12.423 4.667 1.00 0.00 H new ATOM 0 HG SER A 36 -0.635 -11.539 4.770 1.00 0.00 H new ATOM 563 N ASN A 37 -2.419 -8.626 5.551 1.00 0.00 N ATOM 564 CA ASN A 37 -2.183 -7.412 6.327 1.00 0.00 C ATOM 565 C ASN A 37 -1.202 -6.500 5.599 1.00 0.00 C ATOM 566 O ASN A 37 -1.435 -5.299 5.460 1.00 0.00 O ATOM 567 CB ASN A 37 -1.614 -7.759 7.704 1.00 0.00 C ATOM 568 CG ASN A 37 -2.578 -8.688 8.434 1.00 0.00 C ATOM 569 OD1 ASN A 37 -3.589 -8.242 8.977 1.00 0.00 O ATOM 570 ND2 ASN A 37 -2.321 -9.967 8.480 1.00 0.00 N ATOM 0 H ASN A 37 -1.608 -8.965 5.033 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.137 -6.898 6.449 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -0.641 -8.239 7.597 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -1.459 -6.850 8.285 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -2.958 -10.598 8.966 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.483 -10.335 8.030 1.00 0.00 H new ATOM 577 N GLU A 38 -0.101 -7.084 5.137 1.00 0.00 N ATOM 578 CA GLU A 38 0.914 -6.315 4.424 1.00 0.00 C ATOM 579 C GLU A 38 0.598 -6.270 2.928 1.00 0.00 C ATOM 580 O GLU A 38 1.391 -6.705 2.092 1.00 0.00 O ATOM 581 CB GLU A 38 2.300 -6.935 4.636 1.00 0.00 C ATOM 582 CG GLU A 38 2.569 -7.086 6.135 1.00 0.00 C ATOM 583 CD GLU A 38 2.933 -5.728 6.726 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.029 -4.944 6.961 1.00 0.00 O ATOM 585 OE2 GLU A 38 4.111 -5.492 6.934 1.00 0.00 O ATOM 0 H GLU A 38 0.110 -8.076 5.242 1.00 0.00 H new ATOM 0 HA GLU A 38 0.912 -5.299 4.819 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.354 -7.907 4.147 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.065 -6.306 4.180 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.687 -7.487 6.635 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.380 -7.795 6.300 1.00 0.00 H new ATOM 592 N GLY A 39 -0.574 -5.732 2.601 1.00 0.00 N ATOM 593 CA GLY A 39 -0.989 -5.624 1.204 1.00 0.00 C ATOM 594 C GLY A 39 -0.951 -4.169 0.751 1.00 0.00 C ATOM 595 O GLY A 39 -1.737 -3.342 1.214 1.00 0.00 O ATOM 0 H GLY A 39 -1.247 -5.368 3.275 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.332 -6.225 0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.996 -6.023 1.085 1.00 0.00 H new ATOM 599 N LEU A 40 -0.018 -3.860 -0.145 1.00 0.00 N ATOM 600 CA LEU A 40 0.120 -2.491 -0.632 1.00 0.00 C ATOM 601 C LEU A 40 0.098 -2.431 -2.158 1.00 0.00 C ATOM 602 O LEU A 40 0.443 -3.391 -2.846 1.00 0.00 O ATOM 603 CB LEU A 40 1.429 -1.888 -0.129 1.00 0.00 C ATOM 604 CG LEU A 40 1.724 -0.469 -0.607 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.678 0.481 -0.036 1.00 0.00 C ATOM 606 CD2 LEU A 40 3.105 -0.047 -0.116 1.00 0.00 C ATOM 0 H LEU A 40 0.644 -4.526 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.728 -1.921 -0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.415 -1.890 0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.250 -2.535 -0.438 1.00 0.00 H new ATOM 0 HG LEU A 40 1.696 -0.437 -1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.885 1.496 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.312 0.179 -0.377 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.712 0.448 1.053 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.318 0.966 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.129 -0.077 0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.857 -0.729 -0.514 1.00 0.00 H new ATOM 618 N ILE A 41 -0.305 -1.268 -2.664 1.00 0.00 N ATOM 619 CA ILE A 41 -0.371 -1.035 -4.103 1.00 0.00 C ATOM 620 C ILE A 41 0.053 0.407 -4.392 1.00 0.00 C ATOM 621 O ILE A 41 0.043 1.259 -3.505 1.00 0.00 O ATOM 622 CB ILE A 41 -1.799 -1.287 -4.624 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.129 -2.779 -4.469 1.00 0.00 C ATOM 624 CG2 ILE A 41 -1.913 -0.893 -6.107 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.561 -3.053 -4.940 1.00 0.00 C ATOM 0 H ILE A 41 -0.591 -0.471 -2.096 1.00 0.00 H new ATOM 0 HA ILE A 41 0.302 -1.724 -4.614 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.499 -0.681 -4.048 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.426 -3.377 -5.049 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.017 -3.078 -3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.929 -1.079 -6.456 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.678 0.165 -6.221 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.213 -1.486 -6.696 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.785 -4.114 -4.826 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.259 -2.468 -4.341 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.659 -2.772 -5.989 1.00 0.00 H new ATOM 637 N PHE A 42 0.433 0.664 -5.637 1.00 0.00 N ATOM 638 CA PHE A 42 0.868 2.000 -6.027 1.00 0.00 C ATOM 639 C PHE A 42 0.209 2.427 -7.332 1.00 0.00 C ATOM 640 O PHE A 42 -0.560 1.681 -7.939 1.00 0.00 O ATOM 641 CB PHE A 42 2.378 2.031 -6.235 1.00 0.00 C ATOM 642 CG PHE A 42 3.098 2.148 -4.913 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.306 1.012 -4.124 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.594 3.389 -4.497 1.00 0.00 C ATOM 645 CE1 PHE A 42 4.011 1.116 -2.923 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.293 3.493 -3.292 1.00 0.00 C ATOM 647 CZ PHE A 42 4.506 2.359 -2.507 1.00 0.00 C ATOM 0 H PHE A 42 0.449 -0.027 -6.388 1.00 0.00 H new ATOM 0 HA PHE A 42 0.581 2.680 -5.225 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.698 1.125 -6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.644 2.872 -6.875 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.922 0.055 -4.443 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.436 4.266 -5.107 1.00 0.00 H new ATOM 0 HE1 PHE A 42 4.175 0.239 -2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.669 4.452 -2.968 1.00 0.00 H new ATOM 0 HZ PHE A 42 5.052 2.440 -1.579 1.00 0.00 H new ATOM 657 N LYS A 43 0.547 3.638 -7.764 1.00 0.00 N ATOM 658 CA LYS A 43 0.020 4.179 -9.013 1.00 0.00 C ATOM 659 C LYS A 43 1.156 4.792 -9.818 1.00 0.00 C ATOM 660 O LYS A 43 2.020 5.467 -9.267 1.00 0.00 O ATOM 661 CB LYS A 43 -1.028 5.258 -8.745 1.00 0.00 C ATOM 662 CG LYS A 43 -2.001 5.318 -9.923 1.00 0.00 C ATOM 663 CD LYS A 43 -2.952 4.121 -9.863 1.00 0.00 C ATOM 664 CE LYS A 43 -4.274 4.484 -10.542 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.396 3.797 -9.843 1.00 0.00 N ATOM 0 H LYS A 43 1.183 4.263 -7.268 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.446 3.364 -9.567 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.567 5.037 -7.824 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.545 6.225 -8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.568 6.248 -9.892 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.450 5.311 -10.864 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.502 3.260 -10.357 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.130 3.836 -8.826 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.423 5.563 -10.518 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.250 4.189 -11.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.295 4.043 -10.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.255 2.768 -9.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.423 4.100 -8.848 1.00 0.00 H new ATOM 679 N LEU A 44 1.158 4.548 -11.123 1.00 0.00 N ATOM 680 CA LEU A 44 2.215 5.085 -11.977 1.00 0.00 C ATOM 681 C LEU A 44 1.624 5.940 -13.094 1.00 0.00 C ATOM 682 O LEU A 44 0.434 5.854 -13.401 1.00 0.00 O ATOM 683 CB LEU A 44 3.034 3.947 -12.589 1.00 0.00 C ATOM 684 CG LEU A 44 3.317 2.776 -11.643 1.00 0.00 C ATOM 685 CD1 LEU A 44 4.093 1.689 -12.387 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.150 3.269 -10.458 1.00 0.00 C ATOM 0 H LEU A 44 0.454 3.992 -11.608 1.00 0.00 H new ATOM 0 HA LEU A 44 2.864 5.706 -11.360 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.506 3.569 -13.464 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.984 4.350 -12.939 1.00 0.00 H new ATOM 0 HG LEU A 44 2.373 2.367 -11.284 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.293 0.857 -11.711 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.504 1.336 -13.233 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.037 2.098 -12.748 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.352 2.437 -9.784 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.092 3.679 -10.821 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.600 4.043 -9.923 1.00 0.00 H new ATOM 698 N LYS A 45 2.472 6.769 -13.695 1.00 0.00 N ATOM 699 CA LYS A 45 2.032 7.647 -14.777 1.00 0.00 C ATOM 700 C LYS A 45 1.946 6.889 -16.101 1.00 0.00 C ATOM 701 O LYS A 45 1.229 7.296 -17.014 1.00 0.00 O ATOM 702 CB LYS A 45 2.998 8.822 -14.939 1.00 0.00 C ATOM 703 CG LYS A 45 2.263 10.006 -15.569 1.00 0.00 C ATOM 704 CD LYS A 45 3.281 10.989 -16.150 1.00 0.00 C ATOM 705 CE LYS A 45 2.573 12.290 -16.536 1.00 0.00 C ATOM 706 NZ LYS A 45 3.306 12.939 -17.659 1.00 0.00 N ATOM 0 H LYS A 45 3.460 6.852 -13.455 1.00 0.00 H new ATOM 0 HA LYS A 45 1.041 8.019 -14.515 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.405 9.108 -13.969 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.841 8.529 -15.565 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.592 9.655 -16.353 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.646 10.504 -14.821 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.064 11.192 -15.420 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.765 10.553 -17.024 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.544 12.083 -16.830 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.530 12.962 -15.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.826 13.823 -17.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.280 13.149 -17.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.324 12.298 -18.478 1.00 0.00 H new ATOM 720 N ARG A 46 2.677 5.777 -16.198 1.00 0.00 N ATOM 721 CA ARG A 46 2.665 4.971 -17.420 1.00 0.00 C ATOM 722 C ARG A 46 1.240 4.556 -17.793 1.00 0.00 C ATOM 723 O ARG A 46 0.954 4.253 -18.951 1.00 0.00 O ATOM 724 CB ARG A 46 3.514 3.711 -17.234 1.00 0.00 C ATOM 725 CG ARG A 46 4.978 4.030 -17.544 1.00 0.00 C ATOM 726 CD ARG A 46 5.673 2.774 -18.071 1.00 0.00 C ATOM 727 NE ARG A 46 5.242 2.482 -19.441 1.00 0.00 N ATOM 728 CZ ARG A 46 5.784 1.489 -20.162 1.00 0.00 C ATOM 729 NH1 ARG A 46 6.733 0.730 -19.669 1.00 0.00 N ATOM 730 NH2 ARG A 46 5.359 1.276 -21.376 1.00 0.00 N ATOM 0 H ARG A 46 3.277 5.417 -15.456 1.00 0.00 H new ATOM 0 HA ARG A 46 3.079 5.583 -18.221 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.420 3.344 -16.212 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.156 2.919 -17.892 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.039 4.829 -18.283 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.482 4.387 -16.646 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.754 2.912 -18.046 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.445 1.927 -17.424 1.00 0.00 H new ATOM 0 HE ARG A 46 4.507 3.052 -19.859 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.072 0.889 -18.720 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.132 -0.020 -20.234 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.622 1.862 -21.768 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.764 0.524 -21.933 1.00 0.00 H new ATOM 744 N GLY A 47 0.347 4.544 -16.802 1.00 0.00 N ATOM 745 CA GLY A 47 -1.040 4.163 -17.047 1.00 0.00 C ATOM 746 C GLY A 47 -1.339 2.800 -16.434 1.00 0.00 C ATOM 747 O GLY A 47 -2.072 1.993 -17.006 1.00 0.00 O ATOM 0 H GLY A 47 0.558 4.791 -15.835 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.709 4.913 -16.624 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.231 4.135 -18.120 1.00 0.00 H new ATOM 751 N LYS A 48 -0.761 2.553 -15.262 1.00 0.00 N ATOM 752 CA LYS A 48 -0.969 1.283 -14.575 1.00 0.00 C ATOM 753 C LYS A 48 -0.652 1.420 -13.090 1.00 0.00 C ATOM 754 O LYS A 48 -0.310 2.500 -12.609 1.00 0.00 O ATOM 755 CB LYS A 48 -0.072 0.198 -15.176 1.00 0.00 C ATOM 756 CG LYS A 48 -0.758 -0.414 -16.398 1.00 0.00 C ATOM 757 CD LYS A 48 -0.092 -1.748 -16.741 1.00 0.00 C ATOM 758 CE LYS A 48 -1.115 -2.678 -17.395 1.00 0.00 C ATOM 759 NZ LYS A 48 -0.413 -3.635 -18.295 1.00 0.00 N ATOM 0 H LYS A 48 -0.151 3.208 -14.773 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.015 1.002 -14.698 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.890 0.624 -15.461 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.129 -0.575 -14.434 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.818 -0.566 -16.195 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.690 0.267 -17.246 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.749 -1.584 -17.415 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.309 -2.209 -15.838 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.669 -3.222 -16.630 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.842 -2.096 -17.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.109 -4.267 -18.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.097 -3.108 -19.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 0.264 -4.199 -17.742 1.00 0.00 H new ATOM 773 N GLU A 49 -0.770 0.309 -12.370 1.00 0.00 N ATOM 774 CA GLU A 49 -0.494 0.308 -10.936 1.00 0.00 C ATOM 775 C GLU A 49 0.676 -0.621 -10.623 1.00 0.00 C ATOM 776 O GLU A 49 1.306 -1.178 -11.522 1.00 0.00 O ATOM 777 CB GLU A 49 -1.723 -0.164 -10.156 1.00 0.00 C ATOM 778 CG GLU A 49 -2.925 0.722 -10.500 1.00 0.00 C ATOM 779 CD GLU A 49 -4.188 -0.132 -10.572 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.602 -0.629 -9.538 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.722 -0.275 -11.659 1.00 0.00 O ATOM 0 H GLU A 49 -1.052 -0.594 -12.750 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.243 1.326 -10.639 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.943 -1.203 -10.400 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.524 -0.123 -9.085 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.043 1.501 -9.746 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.759 1.224 -11.453 1.00 0.00 H new ATOM 788 N ALA A 50 0.953 -0.783 -9.333 1.00 0.00 N ATOM 789 CA ALA A 50 2.044 -1.649 -8.893 1.00 0.00 C ATOM 790 C ALA A 50 1.719 -2.225 -7.520 1.00 0.00 C ATOM 791 O ALA A 50 1.071 -1.576 -6.704 1.00 0.00 O ATOM 792 CB ALA A 50 3.354 -0.863 -8.813 1.00 0.00 C ATOM 0 H ALA A 50 0.441 -0.329 -8.577 1.00 0.00 H new ATOM 0 HA ALA A 50 2.159 -2.457 -9.616 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.155 -1.524 -8.484 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.597 -0.460 -9.796 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.244 -0.044 -8.102 1.00 0.00 H new ATOM 798 N CYS A 51 2.161 -3.452 -7.271 1.00 0.00 N ATOM 799 CA CYS A 51 1.886 -4.090 -5.986 1.00 0.00 C ATOM 800 C CYS A 51 3.081 -3.998 -5.046 1.00 0.00 C ATOM 801 O CYS A 51 4.230 -3.887 -5.474 1.00 0.00 O ATOM 802 CB CYS A 51 1.527 -5.562 -6.175 1.00 0.00 C ATOM 803 SG CYS A 51 -0.211 -5.714 -6.656 1.00 0.00 S ATOM 0 H CYS A 51 2.701 -4.017 -7.926 1.00 0.00 H new ATOM 0 HA CYS A 51 1.044 -3.557 -5.545 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.165 -6.006 -6.939 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.707 -6.111 -5.251 1.00 0.00 H new ATOM 808 N ALA A 52 2.779 -4.055 -3.754 1.00 0.00 N ATOM 809 CA ALA A 52 3.806 -3.989 -2.723 1.00 0.00 C ATOM 810 C ALA A 52 3.257 -4.546 -1.416 1.00 0.00 C ATOM 811 O ALA A 52 2.106 -4.976 -1.348 1.00 0.00 O ATOM 812 CB ALA A 52 4.261 -2.545 -2.507 1.00 0.00 C ATOM 0 H ALA A 52 1.828 -4.147 -3.396 1.00 0.00 H new ATOM 0 HA ALA A 52 4.661 -4.582 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 52 5.028 -2.517 -1.733 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.669 -2.149 -3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.410 -1.938 -2.197 1.00 0.00 H new ATOM 818 N LEU A 53 4.084 -4.535 -0.377 1.00 0.00 N ATOM 819 CA LEU A 53 3.652 -5.044 0.920 1.00 0.00 C ATOM 820 C LEU A 53 2.911 -3.958 1.702 1.00 0.00 C ATOM 821 O LEU A 53 1.686 -3.958 1.773 1.00 0.00 O ATOM 822 CB LEU A 53 4.853 -5.537 1.732 1.00 0.00 C ATOM 823 CG LEU A 53 5.400 -6.906 1.318 1.00 0.00 C ATOM 824 CD1 LEU A 53 4.268 -7.937 1.330 1.00 0.00 C ATOM 825 CD2 LEU A 53 5.988 -6.813 -0.092 1.00 0.00 C ATOM 0 H LEU A 53 5.042 -4.186 -0.404 1.00 0.00 H new ATOM 0 HA LEU A 53 2.975 -5.881 0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.654 -4.803 1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.568 -5.580 2.783 1.00 0.00 H new ATOM 0 HG LEU A 53 6.176 -7.213 2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 53 4.659 -8.911 1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.847 -8.004 2.333 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.490 -7.632 0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 53 6.378 -7.787 -0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 53 5.210 -6.505 -0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 53 6.795 -6.081 -0.102 1.00 0.00 H new ATOM 837 N ASP A 54 3.677 -3.032 2.278 1.00 0.00 N ATOM 838 CA ASP A 54 3.108 -1.924 3.055 1.00 0.00 C ATOM 839 C ASP A 54 4.234 -1.113 3.691 1.00 0.00 C ATOM 840 O ASP A 54 4.352 0.092 3.470 1.00 0.00 O ATOM 841 CB ASP A 54 2.165 -2.434 4.157 1.00 0.00 C ATOM 842 CG ASP A 54 1.552 -1.255 4.912 1.00 0.00 C ATOM 843 OD1 ASP A 54 1.296 -0.242 4.282 1.00 0.00 O ATOM 844 OD2 ASP A 54 1.349 -1.383 6.108 1.00 0.00 O ATOM 0 H ASP A 54 4.695 -3.025 2.223 1.00 0.00 H new ATOM 0 HA ASP A 54 2.531 -1.298 2.374 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.376 -3.044 3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.714 -3.073 4.849 1.00 0.00 H new ATOM 849 N THR A 55 5.063 -1.790 4.482 1.00 0.00 N ATOM 850 CA THR A 55 6.177 -1.121 5.142 1.00 0.00 C ATOM 851 C THR A 55 7.501 -1.755 4.720 1.00 0.00 C ATOM 852 O THR A 55 8.301 -2.194 5.547 1.00 0.00 O ATOM 853 CB THR A 55 6.029 -1.203 6.664 1.00 0.00 C ATOM 854 OG1 THR A 55 5.276 -2.360 7.003 1.00 0.00 O ATOM 855 CG2 THR A 55 5.307 0.045 7.170 1.00 0.00 C ATOM 0 H THR A 55 4.985 -2.788 4.679 1.00 0.00 H new ATOM 0 HA THR A 55 6.170 -0.073 4.843 1.00 0.00 H new ATOM 0 HB THR A 55 7.014 -1.264 7.126 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.182 -2.415 7.977 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.200 -0.011 8.253 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.885 0.931 6.907 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.320 0.106 6.711 1.00 0.00 H new ATOM 863 N VAL A 56 7.715 -1.792 3.412 1.00 0.00 N ATOM 864 CA VAL A 56 8.939 -2.370 2.857 1.00 0.00 C ATOM 865 C VAL A 56 10.153 -1.515 3.216 1.00 0.00 C ATOM 866 O VAL A 56 11.224 -2.027 3.543 1.00 0.00 O ATOM 867 CB VAL A 56 8.844 -2.471 1.326 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.674 -3.374 0.939 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.625 -1.079 0.719 1.00 0.00 C ATOM 0 H VAL A 56 7.063 -1.432 2.715 1.00 0.00 H new ATOM 0 HA VAL A 56 9.055 -3.366 3.284 1.00 0.00 H new ATOM 0 HB VAL A 56 9.775 -2.891 0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.611 -3.442 -0.147 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.828 -4.369 1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.747 -2.956 1.331 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.559 -1.161 -0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.699 -0.654 1.108 1.00 0.00 H new ATOM 0 HG23 VAL A 56 9.461 -0.431 0.984 1.00 0.00 H new ATOM 879 N GLY A 57 9.966 -0.205 3.129 1.00 0.00 N ATOM 880 CA GLY A 57 11.037 0.743 3.418 1.00 0.00 C ATOM 881 C GLY A 57 10.983 1.882 2.410 1.00 0.00 C ATOM 882 O GLY A 57 10.834 3.049 2.770 1.00 0.00 O ATOM 0 H GLY A 57 9.082 0.227 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.931 1.132 4.431 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.004 0.243 3.368 1.00 0.00 H new ATOM 886 N TRP A 58 11.077 1.516 1.133 1.00 0.00 N ATOM 887 CA TRP A 58 11.007 2.503 0.058 1.00 0.00 C ATOM 888 C TRP A 58 9.575 3.038 -0.099 1.00 0.00 C ATOM 889 O TRP A 58 9.343 4.022 -0.798 1.00 0.00 O ATOM 890 CB TRP A 58 11.491 1.883 -1.263 1.00 0.00 C ATOM 891 CG TRP A 58 10.571 0.779 -1.697 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.784 -0.544 -1.508 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.306 0.891 -2.404 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.720 -1.249 -2.051 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.787 -0.404 -2.619 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.568 1.987 -2.873 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.575 -0.604 -3.280 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.350 1.793 -3.541 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.855 0.499 -3.745 1.00 0.00 C ATOM 0 H TRP A 58 11.201 0.553 0.820 1.00 0.00 H new ATOM 0 HA TRP A 58 11.658 3.338 0.316 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.537 2.650 -2.036 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.502 1.494 -1.140 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.641 -0.979 -1.016 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.637 -2.265 -2.033 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.940 2.989 -2.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 7.196 -1.604 -3.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.792 2.645 -3.900 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.918 0.354 -4.261 1.00 0.00 H new ATOM 910 N VAL A 59 8.618 2.388 0.568 1.00 0.00 N ATOM 911 CA VAL A 59 7.231 2.822 0.506 1.00 0.00 C ATOM 912 C VAL A 59 7.043 4.026 1.430 1.00 0.00 C ATOM 913 O VAL A 59 6.283 4.945 1.128 1.00 0.00 O ATOM 914 CB VAL A 59 6.306 1.659 0.937 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.868 2.140 1.188 1.00 0.00 C ATOM 916 CG2 VAL A 59 6.289 0.591 -0.159 1.00 0.00 C ATOM 0 H VAL A 59 8.781 1.567 1.151 1.00 0.00 H new ATOM 0 HA VAL A 59 6.975 3.111 -0.513 1.00 0.00 H new ATOM 0 HB VAL A 59 6.697 1.248 1.868 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.249 1.295 1.489 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.868 2.890 1.979 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.466 2.577 0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.638 -0.229 0.143 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.917 1.027 -1.086 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.300 0.214 -0.315 1.00 0.00 H new ATOM 926 N GLN A 60 7.739 3.995 2.564 1.00 0.00 N ATOM 927 CA GLN A 60 7.639 5.075 3.547 1.00 0.00 C ATOM 928 C GLN A 60 8.034 6.415 2.934 1.00 0.00 C ATOM 929 O GLN A 60 7.337 7.412 3.108 1.00 0.00 O ATOM 930 CB GLN A 60 8.533 4.810 4.773 1.00 0.00 C ATOM 931 CG GLN A 60 8.447 3.339 5.232 1.00 0.00 C ATOM 932 CD GLN A 60 6.990 2.878 5.319 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.499 2.165 4.345 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 6.290 3.172 6.287 1.00 0.00 N flip ATOM 0 H GLN A 60 8.374 3.241 2.825 1.00 0.00 H new ATOM 0 HA GLN A 60 6.597 5.111 3.865 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.567 5.056 4.530 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.233 5.465 5.591 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.993 2.704 4.534 1.00 0.00 H new ATOM 0 HG3 GLN A 60 8.926 3.229 6.205 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.679 3.730 7.047 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.321 2.857 6.330 1.00 0.00 H new ATOM 943 N ARG A 61 9.156 6.438 2.220 1.00 0.00 N ATOM 944 CA ARG A 61 9.606 7.684 1.602 1.00 0.00 C ATOM 945 C ARG A 61 8.635 8.107 0.499 1.00 0.00 C ATOM 946 O ARG A 61 8.469 9.297 0.228 1.00 0.00 O ATOM 947 CB ARG A 61 11.029 7.546 1.040 1.00 0.00 C ATOM 948 CG ARG A 61 11.066 6.467 -0.037 1.00 0.00 C ATOM 949 CD ARG A 61 12.429 5.773 -0.021 1.00 0.00 C ATOM 950 NE ARG A 61 12.571 4.890 -1.182 1.00 0.00 N ATOM 951 CZ ARG A 61 13.768 4.465 -1.614 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.876 4.815 -1.004 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.832 3.686 -2.659 1.00 0.00 N ATOM 0 H ARG A 61 9.758 5.631 2.057 1.00 0.00 H new ATOM 0 HA ARG A 61 9.625 8.455 2.372 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.357 8.498 0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.722 7.293 1.842 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.274 5.739 0.136 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.883 6.910 -1.016 1.00 0.00 H new ATOM 0 HD2 ARG A 61 13.223 6.519 -0.025 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.539 5.196 0.897 1.00 0.00 H new ATOM 0 HE ARG A 61 11.732 4.589 -1.678 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.837 5.421 -0.185 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.776 4.481 -1.349 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.977 3.406 -3.139 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.737 3.357 -2.995 1.00 0.00 H new ATOM 967 N HIS A 62 7.975 7.126 -0.118 1.00 0.00 N ATOM 968 CA HIS A 62 7.002 7.422 -1.167 1.00 0.00 C ATOM 969 C HIS A 62 5.705 7.944 -0.557 1.00 0.00 C ATOM 970 O HIS A 62 5.116 8.907 -1.045 1.00 0.00 O ATOM 971 CB HIS A 62 6.692 6.171 -1.996 1.00 0.00 C ATOM 972 CG HIS A 62 7.746 5.980 -3.050 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.090 5.863 -2.742 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.666 5.900 -4.418 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.762 5.724 -3.902 1.00 0.00 C ATOM 976 NE2 HIS A 62 8.940 5.739 -4.953 1.00 0.00 N ATOM 0 H HIS A 62 8.094 6.134 0.087 1.00 0.00 H new ATOM 0 HA HIS A 62 7.437 8.183 -1.815 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.651 5.296 -1.348 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.712 6.268 -2.463 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.753 5.954 -4.992 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.834 5.614 -3.972 1.00 0.00 H new ATOM 0 HE2 HIS A 62 9.192 5.651 -5.938 1.00 0.00 H new ATOM 984 N ARG A 63 5.269 7.296 0.518 1.00 0.00 N ATOM 985 CA ARG A 63 4.035 7.703 1.194 1.00 0.00 C ATOM 986 C ARG A 63 4.272 8.937 2.062 1.00 0.00 C ATOM 987 O ARG A 63 3.351 9.707 2.328 1.00 0.00 O ATOM 988 CB ARG A 63 3.466 6.572 2.060 1.00 0.00 C ATOM 989 CG ARG A 63 4.479 6.141 3.117 1.00 0.00 C ATOM 990 CD ARG A 63 4.342 7.018 4.370 1.00 0.00 C ATOM 991 NE ARG A 63 3.976 6.208 5.537 1.00 0.00 N ATOM 992 CZ ARG A 63 2.703 6.026 5.922 1.00 0.00 C ATOM 993 NH1 ARG A 63 1.702 6.530 5.243 1.00 0.00 N ATOM 994 NH2 ARG A 63 2.455 5.318 6.990 1.00 0.00 N ATOM 0 H ARG A 63 5.742 6.496 0.938 1.00 0.00 H new ATOM 0 HA ARG A 63 3.309 7.943 0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.547 6.904 2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.205 5.721 1.431 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.321 5.094 3.377 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.490 6.221 2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 63 5.282 7.535 4.562 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.585 7.784 4.202 1.00 0.00 H new ATOM 0 HE ARG A 63 4.719 5.765 6.078 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.881 7.076 4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 63 0.744 6.377 5.557 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.224 4.910 7.522 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.492 5.172 7.293 1.00 0.00 H new ATOM 1008 N LYS A 64 5.517 9.132 2.491 1.00 0.00 N ATOM 1009 CA LYS A 64 5.845 10.296 3.308 1.00 0.00 C ATOM 1010 C LYS A 64 5.651 11.570 2.486 1.00 0.00 C ATOM 1011 O LYS A 64 5.333 12.631 3.024 1.00 0.00 O ATOM 1012 CB LYS A 64 7.294 10.226 3.798 1.00 0.00 C ATOM 1013 CG LYS A 64 7.567 11.378 4.769 1.00 0.00 C ATOM 1014 CD LYS A 64 9.057 11.417 5.112 1.00 0.00 C ATOM 1015 CE LYS A 64 9.339 10.463 6.275 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.694 10.742 6.829 1.00 0.00 N ATOM 0 H LYS A 64 6.302 8.512 2.291 1.00 0.00 H new ATOM 0 HA LYS A 64 5.183 10.307 4.174 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.475 9.271 4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.978 10.282 2.951 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.261 12.324 4.322 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.978 11.249 5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.649 11.132 4.242 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.353 12.431 5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.584 10.586 7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 64 9.280 9.429 5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.886 10.094 7.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.408 10.603 6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.735 11.724 7.169 1.00 0.00 H new ATOM 1030 N MET A 65 5.842 11.449 1.170 1.00 0.00 N ATOM 1031 CA MET A 65 5.682 12.590 0.276 1.00 0.00 C ATOM 1032 C MET A 65 4.320 12.537 -0.411 1.00 0.00 C ATOM 1033 O MET A 65 3.587 13.526 -0.448 1.00 0.00 O ATOM 1034 CB MET A 65 6.778 12.588 -0.792 1.00 0.00 C ATOM 1035 CG MET A 65 8.121 12.938 -0.145 1.00 0.00 C ATOM 1036 SD MET A 65 9.149 13.848 -1.327 1.00 0.00 S ATOM 1037 CE MET A 65 9.519 15.264 -0.263 1.00 0.00 C ATOM 0 H MET A 65 6.105 10.579 0.707 1.00 0.00 H new ATOM 0 HA MET A 65 5.756 13.500 0.871 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.835 11.609 -1.268 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.540 13.309 -1.574 1.00 0.00 H new ATOM 0 HG2 MET A 65 7.959 13.540 0.749 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.632 12.028 0.171 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.155 15.967 -0.801 1.00 0.00 H new ATOM 0 HE2 MET A 65 8.590 15.758 0.021 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.036 14.921 0.633 1.00 0.00 H new ATOM 1047 N LEU A 66 3.989 11.366 -0.950 1.00 0.00 N ATOM 1048 CA LEU A 66 2.711 11.181 -1.633 1.00 0.00 C ATOM 1049 C LEU A 66 1.640 10.749 -0.636 1.00 0.00 C ATOM 1050 O LEU A 66 1.901 10.622 0.558 1.00 0.00 O ATOM 1051 CB LEU A 66 2.833 10.119 -2.727 1.00 0.00 C ATOM 1052 CG LEU A 66 3.644 10.539 -3.957 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.992 11.761 -4.605 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.073 10.889 -3.535 1.00 0.00 C ATOM 0 H LEU A 66 4.583 10.537 -0.928 1.00 0.00 H new ATOM 0 HA LEU A 66 2.429 12.131 -2.086 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.291 9.228 -2.297 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.831 9.838 -3.051 1.00 0.00 H new ATOM 0 HG LEU A 66 3.668 9.716 -4.672 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.569 12.060 -5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.975 11.513 -4.908 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.967 12.583 -3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.648 11.188 -4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.050 11.710 -2.819 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.540 10.019 -3.074 1.00 0.00 H new ATOM 1066 N ARG A 67 0.428 10.530 -1.135 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.673 10.114 -0.269 1.00 0.00 C ATOM 1068 C ARG A 67 -1.590 9.139 -0.996 1.00 0.00 C ATOM 1069 O ARG A 67 -1.357 8.786 -2.152 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.490 11.328 0.182 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.953 12.118 -1.044 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.277 13.555 -0.632 1.00 0.00 C ATOM 1073 NE ARG A 67 -1.048 14.302 -0.353 1.00 0.00 N ATOM 1074 CZ ARG A 67 -1.062 15.606 -0.042 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -2.187 16.277 0.027 1.00 0.00 N ATOM 1076 NH2 ARG A 67 0.065 16.220 0.197 1.00 0.00 N ATOM 0 H ARG A 67 0.183 10.631 -2.120 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.243 9.622 0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.352 11.003 0.765 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.888 11.964 0.831 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -1.175 12.114 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.833 11.647 -1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.837 14.049 -1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.915 13.550 0.252 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.153 13.814 -0.397 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -3.073 15.807 -0.158 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -2.176 17.269 0.265 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.946 15.708 0.146 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.065 17.212 0.434 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.642 8.701 -0.299 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.603 7.758 -0.877 1.00 0.00 C ATOM 1092 C HIS A 68 -4.119 8.257 -2.228 1.00 0.00 C ATOM 1093 O HIS A 68 -4.684 9.345 -2.330 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.788 7.542 0.073 1.00 0.00 C ATOM 1095 CG HIS A 68 -5.486 8.851 0.354 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -5.077 10.160 0.254 1.00 0.00 N flip ATOM 1097 CD2 HIS A 68 -6.795 8.899 0.808 1.00 0.00 C flip ATOM 1098 CE1 HIS A 68 -6.114 11.005 0.639 1.00 0.00 C flip ATOM 1099 NE2 HIS A 68 -7.124 10.195 0.963 1.00 0.00 N flip ATOM 0 H HIS A 68 -2.849 8.982 0.659 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.084 6.811 -1.026 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.491 6.836 -0.368 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.438 7.102 1.007 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.435 8.051 1.002 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.104 12.085 0.669 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.035 10.519 1.289 1.00 0.00 H new ATOM 1107 N CYS A 69 -3.905 7.444 -3.262 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.332 7.794 -4.620 1.00 0.00 C ATOM 1109 C CYS A 69 -5.808 8.233 -4.653 1.00 0.00 C ATOM 1110 O CYS A 69 -6.704 7.395 -4.551 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.158 6.591 -5.546 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.423 6.075 -5.534 1.00 0.00 S ATOM 0 H CYS A 69 -3.439 6.540 -3.187 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.712 8.625 -4.955 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -4.796 5.770 -5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.466 6.850 -6.559 1.00 0.00 H new