USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 342 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -2.24! C(o=-2.2!,f=-17!) 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 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.213 K(o=-0.21,f=-2.4!) USER MOD Single : A 51 HIS :FLIP no HD1:sc= -1.87! C(o=-2.5!,f=-1.9!) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot 180:sc= -4.18! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HD1:sc= -0.403 X(o=-0.4,f=0.095) USER MOD Single : A 63 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -9.099 -5.651 10.637 1.00 0.00 N ATOM 162 CA GLU A 15 -8.938 -4.526 9.731 1.00 0.00 C ATOM 163 C GLU A 15 -7.551 -3.903 9.899 1.00 0.00 C ATOM 164 O GLU A 15 -7.048 -3.790 11.016 1.00 0.00 O ATOM 165 CB GLU A 15 -10.037 -3.484 9.951 1.00 0.00 C ATOM 166 CG GLU A 15 -9.876 -2.796 11.308 1.00 0.00 C ATOM 167 CD GLU A 15 -11.120 -3.001 12.177 1.00 0.00 C ATOM 168 OE1 GLU A 15 -12.222 -2.709 11.667 1.00 0.00 O ATOM 169 OE2 GLU A 15 -10.939 -3.444 13.331 1.00 0.00 O ATOM 0 HA GLU A 15 -9.029 -4.892 8.708 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.002 -2.740 9.155 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.014 -3.964 9.896 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.000 -3.194 11.820 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.702 -1.730 11.161 1.00 0.00 H new ATOM 174 N VAL A 16 -6.970 -3.516 8.772 1.00 0.00 N ATOM 175 CA VAL A 16 -5.651 -2.908 8.781 1.00 0.00 C ATOM 176 C VAL A 16 -5.703 -1.596 9.569 1.00 0.00 C ATOM 177 O VAL A 16 -6.479 -0.700 9.240 1.00 0.00 O ATOM 178 CB VAL A 16 -5.150 -2.723 7.348 1.00 0.00 C ATOM 179 CG1 VAL A 16 -4.062 -1.649 7.280 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.651 -4.047 6.767 1.00 0.00 C ATOM 0 H VAL A 16 -7.389 -3.612 7.847 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.935 -3.560 9.281 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.990 -2.386 6.741 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.724 -1.538 6.250 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.465 -0.700 7.634 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.221 -1.943 7.908 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.300 -3.888 5.747 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.832 -4.426 7.377 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.465 -4.772 6.762 1.00 0.00 H new ATOM 190 N GLU A 17 -4.868 -1.526 10.595 1.00 0.00 N ATOM 191 CA GLU A 17 -4.809 -0.340 11.432 1.00 0.00 C ATOM 192 C GLU A 17 -4.021 0.767 10.729 1.00 0.00 C ATOM 193 O GLU A 17 -4.487 1.902 10.634 1.00 0.00 O ATOM 194 CB GLU A 17 -4.201 -0.663 12.798 1.00 0.00 C ATOM 195 CG GLU A 17 -3.683 0.604 13.482 1.00 0.00 C ATOM 196 CD GLU A 17 -3.334 0.334 14.946 1.00 0.00 C ATOM 197 OE1 GLU A 17 -4.282 0.305 15.761 1.00 0.00 O ATOM 198 OE2 GLU A 17 -2.126 0.162 15.219 1.00 0.00 O ATOM 0 H GLU A 17 -4.227 -2.271 10.866 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.826 0.015 11.598 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.950 -1.141 13.429 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.385 -1.375 12.677 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.801 0.971 12.956 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.438 1.388 13.423 1.00 0.00 H new ATOM 203 N ARG A 18 -2.840 0.399 10.255 1.00 0.00 N ATOM 204 CA ARG A 18 -1.983 1.348 9.564 1.00 0.00 C ATOM 205 C ARG A 18 -0.660 0.682 9.175 1.00 0.00 C ATOM 206 O ARG A 18 -0.358 -0.419 9.632 1.00 0.00 O ATOM 207 CB ARG A 18 -1.694 2.569 10.439 1.00 0.00 C ATOM 208 CG ARG A 18 -0.518 2.302 11.381 1.00 0.00 C ATOM 209 CD ARG A 18 -0.263 3.504 12.293 1.00 0.00 C ATOM 210 NE ARG A 18 -1.397 3.681 13.227 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.338 4.409 14.350 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.199 5.031 14.687 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.416 4.514 15.138 1.00 0.00 N ATOM 0 H ARG A 18 -2.456 -0.543 10.336 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.507 1.676 8.666 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.471 3.429 9.807 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.580 2.822 11.021 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.725 1.419 11.986 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.378 2.086 10.798 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.660 3.356 12.853 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.131 4.405 11.693 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.279 3.220 13.002 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.623 4.950 14.088 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.154 5.585 15.542 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.282 4.040 14.883 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.371 5.068 15.993 1.00 0.00 H new ATOM 224 N ILE A 19 0.092 1.379 8.336 1.00 0.00 N ATOM 225 CA ILE A 19 1.373 0.870 7.881 1.00 0.00 C ATOM 226 C ILE A 19 2.489 1.467 8.742 1.00 0.00 C ATOM 227 O ILE A 19 2.552 2.682 8.928 1.00 0.00 O ATOM 228 CB ILE A 19 1.551 1.124 6.383 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.242 0.882 5.628 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.702 0.292 5.816 1.00 0.00 C ATOM 231 CD1 ILE A 19 0.022 -0.612 5.379 1.00 0.00 C ATOM 0 H ILE A 19 -0.162 2.292 7.960 1.00 0.00 H new ATOM 0 HA ILE A 19 1.417 -0.212 8.004 1.00 0.00 H new ATOM 0 HB ILE A 19 1.815 2.172 6.244 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.593 1.286 6.201 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.263 1.414 4.677 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.805 0.493 4.750 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.628 0.557 6.326 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.494 -0.767 5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.915 -0.757 4.841 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.846 -1.007 4.785 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.022 -1.137 6.333 1.00 0.00 H new ATOM 242 N VAL A 20 3.343 0.586 9.244 1.00 0.00 N ATOM 243 CA VAL A 20 4.451 1.011 10.080 1.00 0.00 C ATOM 244 C VAL A 20 5.759 0.853 9.303 1.00 0.00 C ATOM 245 O VAL A 20 6.801 1.356 9.724 1.00 0.00 O ATOM 246 CB VAL A 20 4.441 0.233 11.397 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.253 1.176 12.588 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.365 -0.855 11.384 1.00 0.00 C ATOM 0 H VAL A 20 3.289 -0.420 9.087 1.00 0.00 H new ATOM 0 HA VAL A 20 4.352 2.065 10.340 1.00 0.00 H new ATOM 0 HB VAL A 20 5.409 -0.256 11.505 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.249 0.598 13.512 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.070 1.897 12.614 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.305 1.705 12.487 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.380 -1.393 12.332 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.386 -0.397 11.242 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.562 -1.551 10.569 1.00 0.00 H new ATOM 258 N ASP A 21 5.665 0.151 8.182 1.00 0.00 N ATOM 259 CA ASP A 21 6.828 -0.079 7.343 1.00 0.00 C ATOM 260 C ASP A 21 6.390 -0.771 6.051 1.00 0.00 C ATOM 261 O ASP A 21 5.259 -1.244 5.948 1.00 0.00 O ATOM 262 CB ASP A 21 7.842 -0.984 8.044 1.00 0.00 C ATOM 263 CG ASP A 21 9.296 -0.783 7.612 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.508 0.047 6.702 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.163 -1.464 8.201 1.00 0.00 O ATOM 0 H ASP A 21 4.801 -0.266 7.836 1.00 0.00 H new ATOM 0 HA ASP A 21 7.290 0.886 7.134 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.772 -0.818 9.119 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.565 -2.023 7.863 1.00 0.00 H new ATOM 269 N LYS A 22 7.308 -0.809 5.097 1.00 0.00 N ATOM 270 CA LYS A 22 7.031 -1.436 3.816 1.00 0.00 C ATOM 271 C LYS A 22 8.352 -1.792 3.130 1.00 0.00 C ATOM 272 O LYS A 22 9.306 -1.016 3.171 1.00 0.00 O ATOM 273 CB LYS A 22 6.121 -0.545 2.969 1.00 0.00 C ATOM 274 CG LYS A 22 6.014 -1.072 1.536 1.00 0.00 C ATOM 275 CD LYS A 22 6.189 0.059 0.522 1.00 0.00 C ATOM 276 CE LYS A 22 7.106 -0.371 -0.626 1.00 0.00 C ATOM 277 NZ LYS A 22 7.500 0.799 -1.442 1.00 0.00 N ATOM 0 H LYS A 22 8.245 -0.416 5.185 1.00 0.00 H new ATOM 0 HA LYS A 22 6.484 -2.368 3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.129 -0.501 3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.511 0.473 2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.773 -1.836 1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.044 -1.548 1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.216 0.351 0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.607 0.935 1.018 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.995 -0.858 -0.226 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.596 -1.103 -1.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.122 0.489 -2.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.650 1.247 -1.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.006 1.484 -0.845 1.00 0.00 H new ATOM 287 N ARG A 23 8.366 -2.967 2.518 1.00 0.00 N ATOM 288 CA ARG A 23 9.554 -3.437 1.825 1.00 0.00 C ATOM 289 C ARG A 23 9.198 -4.587 0.881 1.00 0.00 C ATOM 290 O ARG A 23 8.040 -4.991 0.798 1.00 0.00 O ATOM 291 CB ARG A 23 10.619 -3.909 2.817 1.00 0.00 C ATOM 292 CG ARG A 23 11.814 -2.954 2.835 1.00 0.00 C ATOM 293 CD ARG A 23 12.573 -3.051 4.160 1.00 0.00 C ATOM 294 NE ARG A 23 12.890 -1.695 4.662 1.00 0.00 N ATOM 295 CZ ARG A 23 13.800 -1.441 5.613 1.00 0.00 C ATOM 296 NH1 ARG A 23 14.486 -2.447 6.171 1.00 0.00 N ATOM 297 NH2 ARG A 23 14.022 -0.179 6.006 1.00 0.00 N ATOM 0 H ARG A 23 7.573 -3.608 2.488 1.00 0.00 H new ATOM 0 HA ARG A 23 9.955 -2.603 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.187 -3.975 3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.954 -4.911 2.547 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.485 -3.190 2.009 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.469 -1.931 2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.973 -3.588 4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.492 -3.621 4.021 1.00 0.00 H new ATOM 0 HE ARG A 23 12.385 -0.905 4.260 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.316 -3.407 5.872 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.178 -2.253 6.895 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.499 0.587 5.582 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.714 0.016 6.730 1.00 0.00 H new ATOM 308 N LYS A 24 10.218 -5.083 0.194 1.00 0.00 N ATOM 309 CA LYS A 24 10.027 -6.179 -0.740 1.00 0.00 C ATOM 310 C LYS A 24 10.690 -7.439 -0.182 1.00 0.00 C ATOM 311 O LYS A 24 11.527 -7.360 0.716 1.00 0.00 O ATOM 312 CB LYS A 24 10.524 -5.787 -2.133 1.00 0.00 C ATOM 313 CG LYS A 24 9.804 -6.591 -3.217 1.00 0.00 C ATOM 314 CD LYS A 24 9.583 -5.745 -4.473 1.00 0.00 C ATOM 315 CE LYS A 24 10.884 -5.582 -5.261 1.00 0.00 C ATOM 316 NZ LYS A 24 10.670 -5.910 -6.688 1.00 0.00 N ATOM 0 H LYS A 24 11.178 -4.746 0.266 1.00 0.00 H new ATOM 0 HA LYS A 24 8.966 -6.402 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.360 -4.722 -2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.598 -5.958 -2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.390 -7.475 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.844 -6.942 -2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.828 -6.215 -5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.199 -4.764 -4.192 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.247 -4.558 -5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.653 -6.232 -4.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.563 -5.794 -7.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.345 -6.894 -6.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.952 -5.272 -7.087 1.00 0.00 H new ATOM 326 N ASN A 25 10.293 -8.574 -0.739 1.00 0.00 N ATOM 327 CA ASN A 25 10.839 -9.850 -0.308 1.00 0.00 C ATOM 328 C ASN A 25 11.742 -10.410 -1.408 1.00 0.00 C ATOM 329 O ASN A 25 11.852 -9.826 -2.485 1.00 0.00 O ATOM 330 CB ASN A 25 9.724 -10.866 -0.049 1.00 0.00 C ATOM 331 CG ASN A 25 8.543 -10.637 -0.993 1.00 0.00 C ATOM 332 OD1 ASN A 25 8.596 -10.923 -2.177 1.00 0.00 O ATOM 333 ND2 ASN A 25 7.475 -10.105 -0.403 1.00 0.00 N ATOM 0 H ASN A 25 9.600 -8.637 -1.485 1.00 0.00 H new ATOM 0 HA ASN A 25 11.398 -9.685 0.613 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.110 -11.877 -0.182 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.388 -10.787 0.985 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.634 -9.913 -0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.497 -9.889 0.594 1.00 0.00 H new ATOM 339 N LYS A 26 12.369 -11.536 -1.099 1.00 0.00 N ATOM 340 CA LYS A 26 13.260 -12.182 -2.047 1.00 0.00 C ATOM 341 C LYS A 26 12.453 -12.663 -3.254 1.00 0.00 C ATOM 342 O LYS A 26 13.014 -12.917 -4.319 1.00 0.00 O ATOM 343 CB LYS A 26 14.061 -13.291 -1.361 1.00 0.00 C ATOM 344 CG LYS A 26 13.193 -14.529 -1.129 1.00 0.00 C ATOM 345 CD LYS A 26 13.482 -15.606 -2.178 1.00 0.00 C ATOM 346 CE LYS A 26 12.309 -16.580 -2.300 1.00 0.00 C ATOM 347 NZ LYS A 26 12.770 -17.973 -2.103 1.00 0.00 N ATOM 0 H LYS A 26 12.277 -12.017 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 26 13.998 -11.472 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 26 14.922 -13.556 -1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 26 14.448 -12.929 -0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 26 13.381 -14.928 -0.132 1.00 0.00 H new ATOM 0 HG3 LYS A 26 12.140 -14.252 -1.168 1.00 0.00 H new ATOM 0 HD2 LYS A 26 13.672 -15.137 -3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.386 -16.151 -1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 26 11.547 -16.335 -1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 26 11.845 -16.479 -3.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.962 -18.622 -2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.481 -18.209 -2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 13.192 -18.069 -1.157 1.00 0.00 H new ATOM 357 N LYS A 27 11.149 -12.772 -3.047 1.00 0.00 N ATOM 358 CA LYS A 27 10.258 -13.219 -4.104 1.00 0.00 C ATOM 359 C LYS A 27 10.021 -12.068 -5.085 1.00 0.00 C ATOM 360 O LYS A 27 10.025 -12.270 -6.298 1.00 0.00 O ATOM 361 CB LYS A 27 8.971 -13.797 -3.514 1.00 0.00 C ATOM 362 CG LYS A 27 9.190 -15.229 -3.018 1.00 0.00 C ATOM 363 CD LYS A 27 7.874 -16.008 -2.997 1.00 0.00 C ATOM 364 CE LYS A 27 8.011 -17.291 -2.174 1.00 0.00 C ATOM 365 NZ LYS A 27 6.995 -18.283 -2.591 1.00 0.00 N ATOM 0 H LYS A 27 10.688 -12.558 -2.163 1.00 0.00 H new ATOM 0 HA LYS A 27 10.715 -14.032 -4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.631 -13.171 -2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.184 -13.786 -4.268 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.907 -15.736 -3.664 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.621 -15.209 -2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.085 -15.385 -2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.577 -16.255 -4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 27 9.010 -17.708 -2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.894 -17.065 -1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.101 -19.148 -2.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.044 -17.888 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.125 -18.511 -3.597 1.00 0.00 H new ATOM 375 N GLY A 28 9.821 -10.885 -4.523 1.00 0.00 N ATOM 376 CA GLY A 28 9.583 -9.702 -5.331 1.00 0.00 C ATOM 377 C GLY A 28 8.212 -9.096 -5.027 1.00 0.00 C ATOM 378 O GLY A 28 7.836 -8.077 -5.606 1.00 0.00 O ATOM 0 H GLY A 28 9.819 -10.721 -3.516 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.361 -8.964 -5.139 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.644 -9.961 -6.388 1.00 0.00 H new ATOM 382 N LYS A 29 7.502 -9.746 -4.117 1.00 0.00 N ATOM 383 CA LYS A 29 6.180 -9.284 -3.728 1.00 0.00 C ATOM 384 C LYS A 29 6.322 -8.107 -2.761 1.00 0.00 C ATOM 385 O LYS A 29 7.215 -8.097 -1.916 1.00 0.00 O ATOM 386 CB LYS A 29 5.351 -10.442 -3.170 1.00 0.00 C ATOM 387 CG LYS A 29 4.958 -11.419 -4.280 1.00 0.00 C ATOM 388 CD LYS A 29 6.195 -11.951 -5.006 1.00 0.00 C ATOM 389 CE LYS A 29 5.854 -13.190 -5.836 1.00 0.00 C ATOM 390 NZ LYS A 29 5.649 -12.823 -7.256 1.00 0.00 N ATOM 0 H LYS A 29 7.817 -10.589 -3.637 1.00 0.00 H new ATOM 0 HA LYS A 29 5.632 -8.920 -4.597 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.922 -10.967 -2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.454 -10.053 -2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.396 -12.251 -3.855 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.300 -10.920 -4.992 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.602 -11.175 -5.655 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.969 -12.198 -4.280 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.658 -13.921 -5.756 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.954 -13.662 -5.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.418 -13.676 -7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.866 -12.142 -7.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.518 -12.393 -7.632 1.00 0.00 H new ATOM 400 N THR A 30 5.424 -7.144 -2.917 1.00 0.00 N ATOM 401 CA THR A 30 5.438 -5.965 -2.068 1.00 0.00 C ATOM 402 C THR A 30 4.669 -6.232 -0.773 1.00 0.00 C ATOM 403 O THR A 30 3.487 -6.569 -0.806 1.00 0.00 O ATOM 404 CB THR A 30 4.876 -4.794 -2.877 1.00 0.00 C ATOM 405 OG1 THR A 30 5.923 -4.466 -3.785 1.00 0.00 O ATOM 406 CG2 THR A 30 4.704 -3.528 -2.033 1.00 0.00 C ATOM 0 H THR A 30 4.683 -7.157 -3.618 1.00 0.00 H new ATOM 0 HA THR A 30 6.452 -5.710 -1.761 1.00 0.00 H new ATOM 0 HB THR A 30 3.915 -5.077 -3.306 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.643 -3.716 -4.351 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.303 -2.728 -2.655 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.016 -3.729 -1.212 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.671 -3.225 -1.631 1.00 0.00 H new ATOM 414 N GLU A 31 5.373 -6.072 0.339 1.00 0.00 N ATOM 415 CA GLU A 31 4.772 -6.291 1.643 1.00 0.00 C ATOM 416 C GLU A 31 4.746 -4.987 2.442 1.00 0.00 C ATOM 417 O GLU A 31 5.609 -4.129 2.265 1.00 0.00 O ATOM 418 CB GLU A 31 5.513 -7.389 2.411 1.00 0.00 C ATOM 419 CG GLU A 31 5.097 -8.777 1.918 1.00 0.00 C ATOM 420 CD GLU A 31 5.828 -9.874 2.694 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.078 -9.849 2.673 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.120 -10.715 3.290 1.00 0.00 O ATOM 0 H GLU A 31 6.354 -5.793 0.363 1.00 0.00 H new ATOM 0 HA GLU A 31 3.745 -6.625 1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 31 6.589 -7.262 2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 31 5.302 -7.299 3.477 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.020 -8.901 2.033 1.00 0.00 H new ATOM 0 HG3 GLU A 31 5.317 -8.870 0.854 1.00 0.00 H new ATOM 427 N TYR A 32 3.746 -4.878 3.304 1.00 0.00 N ATOM 428 CA TYR A 32 3.595 -3.692 4.130 1.00 0.00 C ATOM 429 C TYR A 32 3.392 -4.070 5.599 1.00 0.00 C ATOM 430 O TYR A 32 2.521 -4.875 5.922 1.00 0.00 O ATOM 431 CB TYR A 32 2.340 -2.980 3.622 1.00 0.00 C ATOM 432 CG TYR A 32 2.529 -2.269 2.281 1.00 0.00 C ATOM 433 CD1 TYR A 32 2.947 -0.954 2.250 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.281 -2.942 1.101 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.125 -0.284 0.987 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.459 -2.272 -0.160 1.00 0.00 C ATOM 437 CZ TYR A 32 2.871 -0.976 -0.156 1.00 0.00 C ATOM 438 OH TYR A 32 3.040 -0.344 -1.348 1.00 0.00 O ATOM 0 H TYR A 32 3.032 -5.592 3.448 1.00 0.00 H new ATOM 0 HA TYR A 32 4.485 -3.066 4.068 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.535 -3.709 3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.022 -2.251 4.367 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.141 -0.427 3.173 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.954 -3.971 1.125 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.453 0.744 0.949 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.269 -2.787 -1.090 1.00 0.00 H new ATOM 0 HH TYR A 32 2.823 -0.960 -2.079 1.00 0.00 H new ATOM 447 N LEU A 33 4.213 -3.471 6.449 1.00 0.00 N ATOM 448 CA LEU A 33 4.135 -3.734 7.876 1.00 0.00 C ATOM 449 C LEU A 33 2.894 -3.047 8.450 1.00 0.00 C ATOM 450 O LEU A 33 2.847 -1.822 8.544 1.00 0.00 O ATOM 451 CB LEU A 33 5.438 -3.328 8.568 1.00 0.00 C ATOM 452 CG LEU A 33 5.465 -3.478 10.091 1.00 0.00 C ATOM 453 CD1 LEU A 33 5.921 -4.882 10.495 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.324 -2.389 10.734 1.00 0.00 C ATOM 0 H LEU A 33 4.936 -2.804 6.177 1.00 0.00 H new ATOM 0 HA LEU A 33 4.023 -4.802 8.061 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.249 -3.924 8.150 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.648 -2.287 8.322 1.00 0.00 H new ATOM 0 HG LEU A 33 4.449 -3.349 10.465 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.932 -4.962 11.582 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.233 -5.621 10.083 1.00 0.00 H new ATOM 0 HD13 LEU A 33 6.924 -5.064 10.108 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.326 -2.519 11.816 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.345 -2.461 10.358 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.915 -1.409 10.487 1.00 0.00 H new ATOM 465 N VAL A 34 1.921 -3.866 8.820 1.00 0.00 N ATOM 466 CA VAL A 34 0.684 -3.352 9.382 1.00 0.00 C ATOM 467 C VAL A 34 0.450 -3.989 10.754 1.00 0.00 C ATOM 468 O VAL A 34 0.771 -5.158 10.963 1.00 0.00 O ATOM 469 CB VAL A 34 -0.472 -3.590 8.408 1.00 0.00 C ATOM 470 CG1 VAL A 34 -0.211 -4.821 7.538 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.801 -3.719 9.154 1.00 0.00 C ATOM 0 H VAL A 34 1.964 -4.882 8.742 1.00 0.00 H new ATOM 0 HA VAL A 34 0.750 -2.274 9.530 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.540 -2.723 7.751 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.048 -4.968 6.855 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.704 -4.674 6.965 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.103 -5.700 8.174 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.605 -3.888 8.438 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.750 -4.559 9.846 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.997 -2.802 9.710 1.00 0.00 H new ATOM 481 N ARG A 35 -0.109 -3.191 11.653 1.00 0.00 N ATOM 482 CA ARG A 35 -0.389 -3.662 12.999 1.00 0.00 C ATOM 483 C ARG A 35 -1.761 -4.339 13.049 1.00 0.00 C ATOM 484 O ARG A 35 -2.484 -4.358 12.054 1.00 0.00 O ATOM 485 CB ARG A 35 -0.362 -2.508 14.002 1.00 0.00 C ATOM 486 CG ARG A 35 1.075 -2.075 14.301 1.00 0.00 C ATOM 487 CD ARG A 35 1.489 -2.486 15.716 1.00 0.00 C ATOM 488 NE ARG A 35 1.403 -3.956 15.862 1.00 0.00 N ATOM 489 CZ ARG A 35 0.375 -4.596 16.434 1.00 0.00 C ATOM 490 NH1 ARG A 35 -0.663 -3.898 16.917 1.00 0.00 N ATOM 491 NH2 ARG A 35 0.382 -5.933 16.523 1.00 0.00 N ATOM 0 H ARG A 35 -0.375 -2.222 11.476 1.00 0.00 H new ATOM 0 HA ARG A 35 0.385 -4.381 13.267 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.925 -1.663 13.605 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.853 -2.813 14.926 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.752 -2.525 13.575 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.163 -0.994 14.192 1.00 0.00 H new ATOM 0 HD2 ARG A 35 2.507 -2.151 15.918 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.843 -2.001 16.448 1.00 0.00 H new ATOM 0 HE ARG A 35 2.176 -4.518 15.504 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.669 -2.880 16.849 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.446 -4.385 17.353 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.171 -6.465 16.155 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.402 -6.419 16.959 1.00 0.00 H new ATOM 502 N TRP A 36 -2.077 -4.878 14.217 1.00 0.00 N ATOM 503 CA TRP A 36 -3.348 -5.555 14.410 1.00 0.00 C ATOM 504 C TRP A 36 -3.597 -5.675 15.915 1.00 0.00 C ATOM 505 O TRP A 36 -2.656 -5.655 16.707 1.00 0.00 O ATOM 506 CB TRP A 36 -3.365 -6.906 13.691 1.00 0.00 C ATOM 507 CG TRP A 36 -2.581 -6.922 12.378 1.00 0.00 C ATOM 508 CD1 TRP A 36 -1.261 -7.079 12.207 1.00 0.00 C ATOM 509 CD2 TRP A 36 -3.125 -6.767 11.050 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.916 -7.039 10.872 1.00 0.00 N ATOM 511 CE2 TRP A 36 -2.085 -6.841 10.145 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.451 -6.569 10.627 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -2.264 -6.730 8.761 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.612 -6.459 9.241 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.576 -6.534 8.317 1.00 0.00 C ATOM 0 H TRP A 36 -1.474 -4.860 15.040 1.00 0.00 H new ATOM 0 HA TRP A 36 -4.162 -4.980 13.968 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.955 -7.665 14.357 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.399 -7.185 13.488 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.556 -7.219 13.013 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.024 -7.137 10.488 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -5.280 -6.507 11.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.434 -6.792 8.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.612 -6.305 8.863 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.783 -6.441 7.261 1.00 0.00 H new ATOM 525 N LYS A 37 -4.869 -5.797 16.264 1.00 0.00 N ATOM 526 CA LYS A 37 -5.253 -5.920 17.661 1.00 0.00 C ATOM 527 C LYS A 37 -5.152 -7.386 18.085 1.00 0.00 C ATOM 528 O LYS A 37 -5.057 -8.276 17.240 1.00 0.00 O ATOM 529 CB LYS A 37 -6.636 -5.306 17.892 1.00 0.00 C ATOM 530 CG LYS A 37 -6.567 -4.171 18.915 1.00 0.00 C ATOM 531 CD LYS A 37 -7.725 -4.260 19.911 1.00 0.00 C ATOM 532 CE LYS A 37 -7.429 -3.441 21.169 1.00 0.00 C ATOM 533 NZ LYS A 37 -8.454 -3.696 22.206 1.00 0.00 N ATOM 0 H LYS A 37 -5.647 -5.813 15.605 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.569 -5.356 18.296 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.032 -4.928 16.950 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.325 -6.074 18.242 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.618 -4.216 19.450 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.598 -3.211 18.401 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.640 -3.897 19.443 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.897 -5.302 20.183 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.442 -3.698 21.554 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.409 -2.379 20.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.238 -3.133 23.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.391 -3.429 21.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.454 -4.706 22.453 1.00 0.00 H new ATOM 543 N GLY A 38 -5.175 -7.593 19.393 1.00 0.00 N ATOM 544 CA GLY A 38 -5.087 -8.937 19.940 1.00 0.00 C ATOM 545 C GLY A 38 -3.629 -9.347 20.154 1.00 0.00 C ATOM 546 O GLY A 38 -3.308 -10.028 21.127 1.00 0.00 O ATOM 0 H GLY A 38 -5.253 -6.853 20.091 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -5.625 -8.984 20.887 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -5.571 -9.641 19.263 1.00 0.00 H new ATOM 550 N TYR A 39 -2.785 -8.916 19.228 1.00 0.00 N ATOM 551 CA TYR A 39 -1.368 -9.231 19.301 1.00 0.00 C ATOM 552 C TYR A 39 -0.598 -8.123 20.024 1.00 0.00 C ATOM 553 O TYR A 39 -1.156 -7.070 20.327 1.00 0.00 O ATOM 554 CB TYR A 39 -0.878 -9.315 17.854 1.00 0.00 C ATOM 555 CG TYR A 39 -1.550 -10.419 17.034 1.00 0.00 C ATOM 556 CD1 TYR A 39 -1.580 -11.712 17.511 1.00 0.00 C ATOM 557 CD2 TYR A 39 -2.125 -10.119 15.816 1.00 0.00 C ATOM 558 CE1 TYR A 39 -2.212 -12.751 16.739 1.00 0.00 C ATOM 559 CE2 TYR A 39 -2.758 -11.157 15.044 1.00 0.00 C ATOM 560 CZ TYR A 39 -2.770 -12.422 15.543 1.00 0.00 C ATOM 561 OH TYR A 39 -3.367 -13.402 14.814 1.00 0.00 O ATOM 0 H TYR A 39 -3.055 -8.351 18.423 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.209 -10.159 19.850 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -1.052 -8.356 17.366 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.199 -9.481 17.855 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.129 -11.946 18.464 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.100 -9.106 15.442 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.242 -13.768 17.102 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.213 -10.936 14.090 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.723 -13.022 13.984 1.00 0.00 H new ATOM 570 N ASP A 40 0.672 -8.401 20.280 1.00 0.00 N ATOM 571 CA ASP A 40 1.525 -7.442 20.962 1.00 0.00 C ATOM 572 C ASP A 40 1.987 -6.377 19.964 1.00 0.00 C ATOM 573 O ASP A 40 1.542 -6.362 18.817 1.00 0.00 O ATOM 574 CB ASP A 40 2.768 -8.121 21.537 1.00 0.00 C ATOM 575 CG ASP A 40 2.500 -9.414 22.309 1.00 0.00 C ATOM 576 OD1 ASP A 40 1.781 -9.328 23.329 1.00 0.00 O ATOM 577 OD2 ASP A 40 3.018 -10.461 21.864 1.00 0.00 O ATOM 0 H ASP A 40 1.131 -9.276 20.028 1.00 0.00 H new ATOM 0 HA ASP A 40 0.950 -6.997 21.774 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.455 -8.340 20.720 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.274 -7.418 22.199 1.00 0.00 H new ATOM 581 N SER A 41 2.874 -5.514 20.436 1.00 0.00 N ATOM 582 CA SER A 41 3.400 -4.449 19.601 1.00 0.00 C ATOM 583 C SER A 41 4.496 -4.998 18.683 1.00 0.00 C ATOM 584 O SER A 41 4.620 -4.571 17.536 1.00 0.00 O ATOM 585 CB SER A 41 3.946 -3.300 20.451 1.00 0.00 C ATOM 586 OG SER A 41 2.904 -2.478 20.970 1.00 0.00 O ATOM 0 H SER A 41 3.242 -5.531 21.387 1.00 0.00 H new ATOM 0 HA SER A 41 2.585 -4.058 18.992 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.532 -3.706 21.275 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.621 -2.692 19.848 1.00 0.00 H new ATOM 0 HG SER A 41 3.293 -1.757 21.508 1.00 0.00 H new ATOM 591 N GLU A 42 5.261 -5.934 19.224 1.00 0.00 N ATOM 592 CA GLU A 42 6.342 -6.544 18.468 1.00 0.00 C ATOM 593 C GLU A 42 5.841 -7.795 17.741 1.00 0.00 C ATOM 594 O GLU A 42 6.616 -8.707 17.462 1.00 0.00 O ATOM 595 CB GLU A 42 7.527 -6.877 19.377 1.00 0.00 C ATOM 596 CG GLU A 42 8.669 -5.879 19.176 1.00 0.00 C ATOM 597 CD GLU A 42 10.019 -6.597 19.109 1.00 0.00 C ATOM 598 OE1 GLU A 42 10.554 -6.900 20.196 1.00 0.00 O ATOM 599 OE2 GLU A 42 10.484 -6.824 17.970 1.00 0.00 O ATOM 0 H GLU A 42 5.154 -6.285 20.176 1.00 0.00 H new ATOM 0 HA GLU A 42 6.688 -5.827 17.723 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.206 -6.863 20.419 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.880 -7.886 19.166 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.507 -5.315 18.257 1.00 0.00 H new ATOM 0 HG3 GLU A 42 8.676 -5.159 19.994 1.00 0.00 H new ATOM 604 N ASP A 43 4.547 -7.796 17.456 1.00 0.00 N ATOM 605 CA ASP A 43 3.934 -8.918 16.768 1.00 0.00 C ATOM 606 C ASP A 43 3.626 -8.518 15.323 1.00 0.00 C ATOM 607 O ASP A 43 3.344 -9.374 14.485 1.00 0.00 O ATOM 608 CB ASP A 43 2.619 -9.323 17.436 1.00 0.00 C ATOM 609 CG ASP A 43 2.130 -10.734 17.102 1.00 0.00 C ATOM 610 OD1 ASP A 43 2.092 -11.050 15.893 1.00 0.00 O ATOM 611 OD2 ASP A 43 1.806 -11.465 18.062 1.00 0.00 O ATOM 0 H ASP A 43 3.907 -7.037 17.689 1.00 0.00 H new ATOM 0 HA ASP A 43 4.630 -9.756 16.804 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.738 -9.243 18.516 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.847 -8.610 17.147 1.00 0.00 H new ATOM 615 N ASP A 44 3.691 -7.218 15.075 1.00 0.00 N ATOM 616 CA ASP A 44 3.422 -6.694 13.747 1.00 0.00 C ATOM 617 C ASP A 44 4.035 -7.629 12.702 1.00 0.00 C ATOM 618 O ASP A 44 5.191 -8.030 12.825 1.00 0.00 O ATOM 619 CB ASP A 44 4.044 -5.309 13.566 1.00 0.00 C ATOM 620 CG ASP A 44 5.422 -5.129 14.205 1.00 0.00 C ATOM 621 OD1 ASP A 44 6.146 -6.146 14.287 1.00 0.00 O ATOM 622 OD2 ASP A 44 5.721 -3.982 14.598 1.00 0.00 O ATOM 0 H ASP A 44 3.926 -6.512 15.772 1.00 0.00 H new ATOM 0 HA ASP A 44 2.341 -6.622 13.624 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.125 -5.101 12.499 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.366 -4.566 13.985 1.00 0.00 H new ATOM 626 N THR A 45 3.232 -7.948 11.697 1.00 0.00 N ATOM 627 CA THR A 45 3.681 -8.827 10.632 1.00 0.00 C ATOM 628 C THR A 45 3.817 -8.051 9.320 1.00 0.00 C ATOM 629 O THR A 45 3.604 -6.840 9.287 1.00 0.00 O ATOM 630 CB THR A 45 2.704 -10.001 10.544 1.00 0.00 C ATOM 631 OG1 THR A 45 1.620 -9.493 9.772 1.00 0.00 O ATOM 632 CG2 THR A 45 2.073 -10.340 11.895 1.00 0.00 C ATOM 0 H THR A 45 2.274 -7.613 11.598 1.00 0.00 H new ATOM 0 HA THR A 45 4.674 -9.226 10.842 1.00 0.00 H new ATOM 0 HB THR A 45 3.224 -10.877 10.156 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.940 -10.190 9.664 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.388 -11.180 11.776 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.855 -10.607 12.605 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.525 -9.475 12.268 1.00 0.00 H new ATOM 640 N TRP A 46 4.171 -8.779 8.272 1.00 0.00 N ATOM 641 CA TRP A 46 4.337 -8.174 6.961 1.00 0.00 C ATOM 642 C TRP A 46 3.351 -8.843 6.002 1.00 0.00 C ATOM 643 O TRP A 46 3.485 -10.026 5.694 1.00 0.00 O ATOM 644 CB TRP A 46 5.790 -8.274 6.491 1.00 0.00 C ATOM 645 CG TRP A 46 6.760 -7.391 7.278 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.247 -7.593 8.510 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.346 -6.150 6.832 1.00 0.00 C ATOM 648 NE1 TRP A 46 8.100 -6.577 8.890 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.163 -5.672 7.837 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.192 -5.454 5.620 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.889 -4.478 7.733 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.924 -4.263 5.532 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.750 -3.769 6.534 1.00 0.00 C ATOM 0 H TRP A 46 4.348 -9.783 8.304 1.00 0.00 H new ATOM 0 HA TRP A 46 4.116 -7.107 6.998 1.00 0.00 H new ATOM 0 HB2 TRP A 46 6.115 -9.311 6.567 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.840 -8.001 5.437 1.00 0.00 H new ATOM 0 HD1 TRP A 46 7.003 -8.444 9.128 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.593 -6.504 9.780 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.559 -5.810 4.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.521 -4.124 8.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.840 -3.688 4.621 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.283 -2.841 6.388 1.00 0.00 H new ATOM 663 N GLU A 47 2.381 -8.058 5.557 1.00 0.00 N ATOM 664 CA GLU A 47 1.373 -8.560 4.640 1.00 0.00 C ATOM 665 C GLU A 47 1.591 -7.978 3.241 1.00 0.00 C ATOM 666 O GLU A 47 1.945 -6.808 3.099 1.00 0.00 O ATOM 667 CB GLU A 47 -0.035 -8.248 5.148 1.00 0.00 C ATOM 668 CG GLU A 47 -0.421 -9.177 6.301 1.00 0.00 C ATOM 669 CD GLU A 47 -0.751 -10.580 5.787 1.00 0.00 C ATOM 670 OE1 GLU A 47 -1.853 -10.730 5.216 1.00 0.00 O ATOM 671 OE2 GLU A 47 0.105 -11.471 5.977 1.00 0.00 O ATOM 0 H GLU A 47 2.272 -7.077 5.815 1.00 0.00 H new ATOM 0 HA GLU A 47 1.471 -9.644 4.582 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.084 -7.211 5.480 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.751 -8.356 4.334 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.398 -9.232 7.018 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.282 -8.768 6.830 1.00 0.00 H new ATOM 676 N PRO A 48 1.366 -8.844 2.217 1.00 0.00 N ATOM 677 CA PRO A 48 1.535 -8.429 0.835 1.00 0.00 C ATOM 678 C PRO A 48 0.374 -7.540 0.384 1.00 0.00 C ATOM 679 O PRO A 48 -0.788 -7.846 0.650 1.00 0.00 O ATOM 680 CB PRO A 48 1.633 -9.724 0.044 1.00 0.00 C ATOM 681 CG PRO A 48 1.052 -10.805 0.941 1.00 0.00 C ATOM 682 CD PRO A 48 0.946 -10.236 2.347 1.00 0.00 C ATOM 0 HA PRO A 48 2.425 -7.818 0.685 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.078 -9.653 -0.892 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.668 -9.946 -0.215 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.071 -11.115 0.580 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.689 -11.690 0.934 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.073 -10.308 2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.585 -10.779 3.043 1.00 0.00 H new ATOM 687 N GLU A 49 0.728 -6.455 -0.290 1.00 0.00 N ATOM 688 CA GLU A 49 -0.269 -5.520 -0.780 1.00 0.00 C ATOM 689 C GLU A 49 -1.482 -6.275 -1.329 1.00 0.00 C ATOM 690 O GLU A 49 -2.623 -5.903 -1.060 1.00 0.00 O ATOM 691 CB GLU A 49 0.325 -4.590 -1.841 1.00 0.00 C ATOM 692 CG GLU A 49 -0.351 -3.218 -1.808 1.00 0.00 C ATOM 693 CD GLU A 49 -1.156 -2.973 -3.086 1.00 0.00 C ATOM 694 OE1 GLU A 49 -2.299 -3.475 -3.141 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.609 -2.288 -3.978 1.00 0.00 O ATOM 0 H GLU A 49 1.692 -6.203 -0.508 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.599 -4.901 0.055 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.396 -4.476 -1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.204 -5.035 -2.829 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.009 -3.153 -0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.403 -2.439 -1.694 1.00 0.00 H new ATOM 700 N GLN A 50 -1.191 -7.321 -2.089 1.00 0.00 N ATOM 701 CA GLN A 50 -2.244 -8.131 -2.678 1.00 0.00 C ATOM 702 C GLN A 50 -3.237 -8.576 -1.603 1.00 0.00 C ATOM 703 O GLN A 50 -4.448 -8.531 -1.815 1.00 0.00 O ATOM 704 CB GLN A 50 -1.659 -9.337 -3.416 1.00 0.00 C ATOM 705 CG GLN A 50 -2.768 -10.209 -4.007 1.00 0.00 C ATOM 706 CD GLN A 50 -2.375 -10.733 -5.390 1.00 0.00 C ATOM 707 OE1 GLN A 50 -1.296 -10.476 -5.897 1.00 0.00 O ATOM 708 NE2 GLN A 50 -3.310 -11.481 -5.972 1.00 0.00 N ATOM 0 H GLN A 50 -0.243 -7.626 -2.310 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.778 -7.522 -3.408 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.997 -8.995 -4.212 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.053 -9.929 -2.730 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.970 -11.047 -3.341 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.689 -9.631 -4.081 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.193 -11.658 -5.493 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.144 -11.877 -6.897 1.00 0.00 H new ATOM 715 N HIS A 51 -2.688 -8.995 -0.472 1.00 0.00 N ATOM 716 CA HIS A 51 -3.510 -9.448 0.636 1.00 0.00 C ATOM 717 C HIS A 51 -4.123 -8.239 1.347 1.00 0.00 C ATOM 718 O HIS A 51 -5.127 -8.369 2.046 1.00 0.00 O ATOM 719 CB HIS A 51 -2.705 -10.345 1.579 1.00 0.00 C ATOM 720 CG HIS A 51 -2.263 -11.647 0.957 1.00 0.00 C ATOM 721 ND1 HIS A 51 -2.129 -12.012 -0.350 1.00 0.00 N flip ATOM 722 CD2 HIS A 51 -1.902 -12.752 1.709 1.00 0.00 C flip ATOM 723 CE1 HIS A 51 -1.706 -13.270 -0.395 1.00 0.00 C flip ATOM 724 NE2 HIS A 51 -1.565 -13.730 0.881 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.683 -9.030 -0.300 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.330 -10.059 0.259 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.825 -9.800 1.920 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.308 -10.561 2.461 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -1.896 -12.807 2.788 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.507 -13.835 -1.293 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.255 -14.663 1.151 1.00 0.00 H new ATOM 731 N LEU A 52 -3.493 -7.092 1.144 1.00 0.00 N ATOM 732 CA LEU A 52 -3.964 -5.860 1.757 1.00 0.00 C ATOM 733 C LEU A 52 -4.921 -5.152 0.796 1.00 0.00 C ATOM 734 O LEU A 52 -4.632 -4.053 0.325 1.00 0.00 O ATOM 735 CB LEU A 52 -2.782 -4.996 2.197 1.00 0.00 C ATOM 736 CG LEU A 52 -1.906 -5.573 3.311 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.526 -4.912 3.323 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.604 -5.466 4.669 1.00 0.00 C ATOM 0 H LEU A 52 -2.660 -6.989 0.564 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.526 -6.076 2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.152 -4.808 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.166 -4.031 2.527 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.753 -6.633 3.110 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.076 -5.341 4.124 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.032 -5.084 2.367 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.637 -3.840 3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.960 -5.883 5.443 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.808 -4.419 4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.542 -6.020 4.640 1.00 0.00 H new ATOM 749 N VAL A 53 -6.040 -5.810 0.534 1.00 0.00 N ATOM 750 CA VAL A 53 -7.041 -5.256 -0.363 1.00 0.00 C ATOM 751 C VAL A 53 -7.778 -4.116 0.345 1.00 0.00 C ATOM 752 O VAL A 53 -8.094 -4.217 1.529 1.00 0.00 O ATOM 753 CB VAL A 53 -7.979 -6.364 -0.847 1.00 0.00 C ATOM 754 CG1 VAL A 53 -9.139 -5.782 -1.659 1.00 0.00 C ATOM 755 CG2 VAL A 53 -7.216 -7.413 -1.657 1.00 0.00 C ATOM 0 H VAL A 53 -6.276 -6.721 0.927 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.569 -4.836 -1.251 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.397 -6.857 0.031 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -9.791 -6.589 -1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -9.707 -5.089 -1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -8.746 -5.252 -2.527 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -7.906 -8.189 -1.989 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -6.757 -6.940 -2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -6.440 -7.859 -1.035 1.00 0.00 H new ATOM 765 N ASN A 54 -8.030 -3.058 -0.411 1.00 0.00 N ATOM 766 CA ASN A 54 -8.723 -1.900 0.129 1.00 0.00 C ATOM 767 C ASN A 54 -7.828 -1.210 1.160 1.00 0.00 C ATOM 768 O ASN A 54 -8.287 -0.347 1.906 1.00 0.00 O ATOM 769 CB ASN A 54 -10.020 -2.312 0.827 1.00 0.00 C ATOM 770 CG ASN A 54 -11.229 -1.621 0.192 1.00 0.00 C ATOM 771 OD1 ASN A 54 -11.820 -0.711 0.748 1.00 0.00 O ATOM 772 ND2 ASN A 54 -11.561 -2.103 -1.002 1.00 0.00 N ATOM 0 H ASN A 54 -7.767 -2.978 -1.393 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.956 -1.230 -0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.142 -3.393 0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -9.965 -2.056 1.885 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -12.353 -1.709 -1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.023 -2.867 -1.411 1.00 0.00 H new ATOM 778 N CYS A 55 -6.567 -1.618 1.168 1.00 0.00 N ATOM 779 CA CYS A 55 -5.604 -1.050 2.097 1.00 0.00 C ATOM 780 C CYS A 55 -4.937 0.150 1.421 1.00 0.00 C ATOM 781 O CYS A 55 -4.401 1.029 2.096 1.00 0.00 O ATOM 782 CB CYS A 55 -4.579 -2.089 2.556 1.00 0.00 C ATOM 783 SG CYS A 55 -3.442 -1.347 3.782 1.00 0.00 S ATOM 0 H CYS A 55 -6.190 -2.334 0.547 1.00 0.00 H new ATOM 0 HA CYS A 55 -6.117 -0.720 3.000 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.090 -2.947 2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.014 -2.457 1.700 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.577 -2.238 4.167 1.00 0.00 H new ATOM 788 N GLU A 56 -4.990 0.149 0.097 1.00 0.00 N ATOM 789 CA GLU A 56 -4.397 1.226 -0.677 1.00 0.00 C ATOM 790 C GLU A 56 -4.571 2.561 0.051 1.00 0.00 C ATOM 791 O GLU A 56 -3.665 3.393 0.055 1.00 0.00 O ATOM 792 CB GLU A 56 -4.998 1.287 -2.082 1.00 0.00 C ATOM 793 CG GLU A 56 -4.364 0.234 -2.995 1.00 0.00 C ATOM 794 CD GLU A 56 -5.107 0.146 -4.329 1.00 0.00 C ATOM 795 OE1 GLU A 56 -6.286 -0.271 -4.296 1.00 0.00 O ATOM 796 OE2 GLU A 56 -4.481 0.497 -5.353 1.00 0.00 O ATOM 0 H GLU A 56 -5.435 -0.581 -0.459 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.330 1.027 -0.782 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -6.075 1.126 -2.028 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.845 2.280 -2.504 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.318 0.484 -3.173 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.380 -0.738 -2.501 1.00 0.00 H new ATOM 801 N GLU A 57 -5.742 2.724 0.650 1.00 0.00 N ATOM 802 CA GLU A 57 -6.046 3.943 1.380 1.00 0.00 C ATOM 803 C GLU A 57 -4.962 4.221 2.423 1.00 0.00 C ATOM 804 O GLU A 57 -4.394 5.312 2.456 1.00 0.00 O ATOM 805 CB GLU A 57 -7.427 3.860 2.033 1.00 0.00 C ATOM 806 CG GLU A 57 -8.279 5.077 1.669 1.00 0.00 C ATOM 807 CD GLU A 57 -9.611 5.060 2.422 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.558 5.124 3.669 1.00 0.00 O ATOM 809 OE2 GLU A 57 -10.651 4.983 1.733 1.00 0.00 O ATOM 0 H GLU A 57 -6.491 2.032 0.645 1.00 0.00 H new ATOM 0 HA GLU A 57 -6.064 4.773 0.673 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -7.931 2.949 1.711 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.318 3.798 3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.734 5.991 1.907 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -8.465 5.087 0.595 1.00 0.00 H new ATOM 814 N TYR A 58 -4.707 3.217 3.249 1.00 0.00 N ATOM 815 CA TYR A 58 -3.702 3.341 4.290 1.00 0.00 C ATOM 816 C TYR A 58 -2.302 3.475 3.687 1.00 0.00 C ATOM 817 O TYR A 58 -1.568 4.408 4.012 1.00 0.00 O ATOM 818 CB TYR A 58 -3.772 2.045 5.100 1.00 0.00 C ATOM 819 CG TYR A 58 -5.136 1.786 5.743 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.651 2.685 6.654 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.852 0.654 5.410 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.936 2.441 7.258 1.00 0.00 C ATOM 823 CE2 TYR A 58 -7.136 0.411 6.013 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.615 1.316 6.908 1.00 0.00 C ATOM 825 OH TYR A 58 -8.828 1.086 7.478 1.00 0.00 O ATOM 0 H TYR A 58 -5.180 2.314 3.218 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.887 4.226 4.899 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.524 1.207 4.448 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -3.013 2.076 5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.091 3.571 6.914 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.449 -0.050 4.697 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.351 3.136 7.973 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.707 -0.471 5.760 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.198 0.246 7.133 1.00 0.00 H new ATOM 834 N ILE A 59 -1.973 2.530 2.818 1.00 0.00 N ATOM 835 CA ILE A 59 -0.674 2.532 2.167 1.00 0.00 C ATOM 836 C ILE A 59 -0.392 3.926 1.604 1.00 0.00 C ATOM 837 O ILE A 59 0.672 4.493 1.844 1.00 0.00 O ATOM 838 CB ILE A 59 -0.600 1.419 1.119 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.698 0.041 1.776 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.660 1.557 0.263 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.603 -0.889 0.965 1.00 0.00 C ATOM 0 H ILE A 59 -2.583 1.758 2.550 1.00 0.00 H new ATOM 0 HA ILE A 59 0.114 2.314 2.888 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.456 1.519 0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.297 -0.397 1.861 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.089 0.144 2.788 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.689 0.754 -0.474 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.649 2.519 -0.249 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.542 1.496 0.901 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.656 -1.862 1.453 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.603 -0.460 0.902 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.196 -1.009 -0.039 1.00 0.00 H new ATOM 852 N HIS A 60 -1.366 4.440 0.866 1.00 0.00 N ATOM 853 CA HIS A 60 -1.235 5.757 0.268 1.00 0.00 C ATOM 854 C HIS A 60 -0.708 6.744 1.310 1.00 0.00 C ATOM 855 O HIS A 60 0.379 7.298 1.152 1.00 0.00 O ATOM 856 CB HIS A 60 -2.559 6.204 -0.357 1.00 0.00 C ATOM 857 CG HIS A 60 -2.663 5.931 -1.838 1.00 0.00 C ATOM 858 ND1 HIS A 60 -2.355 6.879 -2.798 1.00 0.00 N ATOM 859 CD2 HIS A 60 -3.042 4.808 -2.513 1.00 0.00 C ATOM 860 CE1 HIS A 60 -2.545 6.340 -3.994 1.00 0.00 C ATOM 861 NE2 HIS A 60 -2.971 5.057 -3.815 1.00 0.00 N ATOM 0 H HIS A 60 -2.248 3.968 0.669 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.510 5.721 -0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.379 5.698 0.153 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.687 7.273 -0.185 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.348 3.874 -2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.390 6.831 -4.943 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.198 4.397 -4.559 1.00 0.00 H new ATOM 868 N ASP A 61 -1.504 6.937 2.352 1.00 0.00 N ATOM 869 CA ASP A 61 -1.131 7.847 3.421 1.00 0.00 C ATOM 870 C ASP A 61 0.282 7.513 3.901 1.00 0.00 C ATOM 871 O ASP A 61 1.131 8.397 4.010 1.00 0.00 O ATOM 872 CB ASP A 61 -2.080 7.715 4.613 1.00 0.00 C ATOM 873 CG ASP A 61 -1.999 8.853 5.634 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.873 10.011 5.182 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.065 8.538 6.841 1.00 0.00 O ATOM 0 H ASP A 61 -2.406 6.478 2.478 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.182 8.864 3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -3.102 7.654 4.239 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.871 6.774 5.122 1.00 0.00 H new ATOM 879 N PHE A 62 0.491 6.233 4.176 1.00 0.00 N ATOM 880 CA PHE A 62 1.788 5.771 4.644 1.00 0.00 C ATOM 881 C PHE A 62 2.894 6.156 3.659 1.00 0.00 C ATOM 882 O PHE A 62 3.982 6.561 4.069 1.00 0.00 O ATOM 883 CB PHE A 62 1.712 4.246 4.734 1.00 0.00 C ATOM 884 CG PHE A 62 3.075 3.552 4.704 1.00 0.00 C ATOM 885 CD1 PHE A 62 3.782 3.393 5.855 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.579 3.094 3.527 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.048 2.748 5.827 1.00 0.00 C ATOM 888 CE2 PHE A 62 4.844 2.450 3.499 1.00 0.00 C ATOM 889 CZ PHE A 62 5.553 2.291 4.650 1.00 0.00 C ATOM 0 H PHE A 62 -0.215 5.502 4.084 1.00 0.00 H new ATOM 0 HA PHE A 62 2.020 6.225 5.607 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.196 3.972 5.654 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.108 3.873 3.907 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.381 3.757 6.790 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.017 3.220 2.613 1.00 0.00 H new ATOM 0 HE1 PHE A 62 5.609 2.621 6.741 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.244 2.086 2.564 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.516 1.802 4.628 1.00 0.00 H new ATOM 898 N ASN A 63 2.579 6.018 2.379 1.00 0.00 N ATOM 899 CA ASN A 63 3.534 6.347 1.334 1.00 0.00 C ATOM 900 C ASN A 63 3.824 7.848 1.369 1.00 0.00 C ATOM 901 O ASN A 63 4.976 8.264 1.252 1.00 0.00 O ATOM 902 CB ASN A 63 2.974 6.005 -0.048 1.00 0.00 C ATOM 903 CG ASN A 63 3.672 4.775 -0.633 1.00 0.00 C ATOM 904 OD1 ASN A 63 3.036 3.630 -0.398 1.00 0.00 O flip ATOM 905 ND2 ASN A 63 4.718 4.859 -1.255 1.00 0.00 N flip ATOM 0 H ASN A 63 1.676 5.683 2.042 1.00 0.00 H new ATOM 0 HA ASN A 63 4.441 5.768 1.510 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.903 5.819 0.026 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.105 6.855 -0.718 1.00 0.00 H new ATOM 0 HD21 ASN A 63 5.154 5.770 -1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 63 5.157 4.018 -1.631 1.00 0.00 H new ATOM 911 N ARG A 64 2.760 8.621 1.530 1.00 0.00 N ATOM 912 CA ARG A 64 2.886 10.068 1.581 1.00 0.00 C ATOM 913 C ARG A 64 3.911 10.474 2.642 1.00 0.00 C ATOM 914 O ARG A 64 4.840 11.228 2.356 1.00 0.00 O ATOM 915 CB ARG A 64 1.542 10.727 1.901 1.00 0.00 C ATOM 916 CG ARG A 64 0.517 10.444 0.800 1.00 0.00 C ATOM 917 CD ARG A 64 0.161 11.723 0.041 1.00 0.00 C ATOM 918 NE ARG A 64 -1.309 11.884 -0.016 1.00 0.00 N ATOM 919 CZ ARG A 64 -1.926 13.026 -0.348 1.00 0.00 C ATOM 920 NH1 ARG A 64 -1.207 14.114 -0.655 1.00 0.00 N ATOM 921 NH2 ARG A 64 -3.265 13.081 -0.373 1.00 0.00 N ATOM 0 H ARG A 64 1.806 8.272 1.627 1.00 0.00 H new ATOM 0 HA ARG A 64 3.219 10.407 0.600 1.00 0.00 H new ATOM 0 HB2 ARG A 64 1.168 10.355 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 64 1.677 11.803 2.009 1.00 0.00 H new ATOM 0 HG2 ARG A 64 0.918 9.705 0.106 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.384 10.014 1.238 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.611 12.585 0.533 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.570 11.683 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.888 11.076 0.211 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.188 14.074 -0.636 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.679 14.982 -0.908 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.814 12.254 -0.139 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -3.735 13.950 -0.626 1.00 0.00 H new ATOM 932 N ARG A 65 3.707 9.955 3.845 1.00 0.00 N ATOM 933 CA ARG A 65 4.601 10.254 4.950 1.00 0.00 C ATOM 934 C ARG A 65 6.054 10.008 4.538 1.00 0.00 C ATOM 935 O ARG A 65 6.889 10.908 4.623 1.00 0.00 O ATOM 936 CB ARG A 65 4.272 9.395 6.172 1.00 0.00 C ATOM 937 CG ARG A 65 3.454 10.187 7.195 1.00 0.00 C ATOM 938 CD ARG A 65 4.308 11.266 7.863 1.00 0.00 C ATOM 939 NE ARG A 65 3.438 12.322 8.426 1.00 0.00 N ATOM 940 CZ ARG A 65 3.803 13.147 9.417 1.00 0.00 C ATOM 941 NH1 ARG A 65 5.023 13.043 9.961 1.00 0.00 N ATOM 942 NH2 ARG A 65 2.947 14.077 9.865 1.00 0.00 N ATOM 0 H ARG A 65 2.936 9.330 4.078 1.00 0.00 H new ATOM 0 HA ARG A 65 4.466 11.304 5.211 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.714 8.512 5.861 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.195 9.043 6.633 1.00 0.00 H new ATOM 0 HG2 ARG A 65 2.598 10.649 6.703 1.00 0.00 H new ATOM 0 HG3 ARG A 65 3.059 9.510 7.953 1.00 0.00 H new ATOM 0 HD2 ARG A 65 4.915 10.824 8.653 1.00 0.00 H new ATOM 0 HD3 ARG A 65 4.996 11.699 7.137 1.00 0.00 H new ATOM 0 HE ARG A 65 2.502 12.429 8.035 1.00 0.00 H new ATOM 0 HH11 ARG A 65 5.674 12.336 9.621 1.00 0.00 H new ATOM 0 HH12 ARG A 65 5.300 13.671 10.715 1.00 0.00 H new ATOM 0 HH21 ARG A 65 2.018 14.156 9.451 1.00 0.00 H new ATOM 0 HH22 ARG A 65 3.225 14.705 10.619 1.00 0.00 H new