USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=11 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 Set 1.1: A 32 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 63 ASN : amide:sc= -0.116 X(o=-0.12,f=0.01) USER MOD Single : A 22 LYS NZ :NH3+ -149:sc= -0.201 (180deg=-0.953) USER MOD Single : A 24 LYS NZ :NH3+ -153:sc= -0.133 (180deg=-0.449) USER MOD Single : A 25 ASN : amide:sc= 0.132 K(o=0.13,f=-2.7!) USER MOD Single : A 26 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.05) 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= -1.19 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= 0.0202 USER MOD Single : A 45 THR OG1 : rot -81:sc= 0.227! USER MOD Single : A 50 GLN : amide:sc= -0.301 K(o=-0.3,f=-2.8!) USER MOD Single : A 51 HIS : no HD1:sc= -1.63! C(o=-1.6!,f=-1.6!) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 CYS SG : rot 65:sc= 0.873 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.0437 F(o=-0.99,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 161 N GLU A 15 -8.500 -6.337 10.632 1.00 0.00 N ATOM 162 CA GLU A 15 -8.482 -5.076 9.911 1.00 0.00 C ATOM 163 C GLU A 15 -7.100 -4.426 10.012 1.00 0.00 C ATOM 164 O GLU A 15 -6.464 -4.473 11.064 1.00 0.00 O ATOM 165 CB GLU A 15 -9.570 -4.133 10.426 1.00 0.00 C ATOM 166 CG GLU A 15 -9.209 -3.584 11.808 1.00 0.00 C ATOM 167 CD GLU A 15 -10.360 -3.788 12.796 1.00 0.00 C ATOM 168 OE1 GLU A 15 -11.490 -3.388 12.441 1.00 0.00 O ATOM 169 OE2 GLU A 15 -10.084 -4.339 13.883 1.00 0.00 O ATOM 0 HA GLU A 15 -8.691 -5.278 8.861 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.703 -3.308 9.726 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -10.521 -4.663 10.478 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.314 -4.083 12.179 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.974 -2.522 11.732 1.00 0.00 H new ATOM 174 N VAL A 16 -6.676 -3.836 8.905 1.00 0.00 N ATOM 175 CA VAL A 16 -5.381 -3.178 8.856 1.00 0.00 C ATOM 176 C VAL A 16 -5.435 -1.894 9.685 1.00 0.00 C ATOM 177 O VAL A 16 -6.212 -0.988 9.385 1.00 0.00 O ATOM 178 CB VAL A 16 -4.973 -2.933 7.401 1.00 0.00 C ATOM 179 CG1 VAL A 16 -3.951 -1.798 7.303 1.00 0.00 C ATOM 180 CG2 VAL A 16 -4.434 -4.214 6.760 1.00 0.00 C ATOM 0 H VAL A 16 -7.206 -3.800 8.034 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.612 -3.815 9.293 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.863 -2.631 6.849 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.677 -1.644 6.259 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -4.385 -0.882 7.703 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.061 -2.059 7.876 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.151 -4.013 5.727 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.561 -4.559 7.314 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.205 -4.984 6.782 1.00 0.00 H new ATOM 190 N GLU A 17 -4.600 -1.856 10.713 1.00 0.00 N ATOM 191 CA GLU A 17 -4.543 -0.697 11.588 1.00 0.00 C ATOM 192 C GLU A 17 -3.804 0.452 10.900 1.00 0.00 C ATOM 193 O GLU A 17 -4.313 1.570 10.833 1.00 0.00 O ATOM 194 CB GLU A 17 -3.883 -1.051 12.923 1.00 0.00 C ATOM 195 CG GLU A 17 -3.379 0.205 13.635 1.00 0.00 C ATOM 196 CD GLU A 17 -2.918 -0.118 15.058 1.00 0.00 C ATOM 197 OE1 GLU A 17 -3.506 -1.051 15.647 1.00 0.00 O ATOM 198 OE2 GLU A 17 -1.988 0.576 15.525 1.00 0.00 O ATOM 0 H GLU A 17 -3.958 -2.609 10.960 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.563 -0.374 11.797 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.598 -1.572 13.560 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.052 -1.735 12.752 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.554 0.640 13.072 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.172 0.952 13.667 1.00 0.00 H new ATOM 203 N ARG A 18 -2.616 0.138 10.405 1.00 0.00 N ATOM 204 CA ARG A 18 -1.802 1.130 9.725 1.00 0.00 C ATOM 205 C ARG A 18 -0.463 0.522 9.304 1.00 0.00 C ATOM 206 O ARG A 18 -0.111 -0.573 9.740 1.00 0.00 O ATOM 207 CB ARG A 18 -1.544 2.341 10.623 1.00 0.00 C ATOM 208 CG ARG A 18 -0.338 2.103 11.532 1.00 0.00 C ATOM 209 CD ARG A 18 -0.117 3.288 12.474 1.00 0.00 C ATOM 210 NE ARG A 18 -1.224 3.368 13.454 1.00 0.00 N ATOM 211 CZ ARG A 18 -1.460 4.430 14.235 1.00 0.00 C ATOM 212 NH1 ARG A 18 -0.669 5.508 14.157 1.00 0.00 N ATOM 213 NH2 ARG A 18 -2.487 4.414 15.096 1.00 0.00 N ATOM 0 H ARG A 18 -2.198 -0.790 10.462 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.350 1.457 8.841 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.371 3.224 10.008 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.427 2.543 11.230 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.491 1.195 12.115 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.554 1.946 10.925 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.834 3.177 12.995 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.060 4.213 11.901 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.846 2.564 13.540 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.113 5.520 13.503 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.849 6.317 14.752 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.089 3.593 15.157 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.667 5.223 15.691 1.00 0.00 H new ATOM 224 N ILE A 19 0.247 1.259 8.463 1.00 0.00 N ATOM 225 CA ILE A 19 1.541 0.804 7.978 1.00 0.00 C ATOM 226 C ILE A 19 2.646 1.421 8.837 1.00 0.00 C ATOM 227 O ILE A 19 2.662 2.630 9.062 1.00 0.00 O ATOM 228 CB ILE A 19 1.686 1.097 6.484 1.00 0.00 C ATOM 229 CG1 ILE A 19 0.361 0.875 5.750 1.00 0.00 C ATOM 230 CG2 ILE A 19 2.825 0.278 5.873 1.00 0.00 C ATOM 231 CD1 ILE A 19 0.045 -0.617 5.631 1.00 0.00 C ATOM 0 H ILE A 19 -0.048 2.167 8.105 1.00 0.00 H new ATOM 0 HA ILE A 19 1.627 -0.278 8.076 1.00 0.00 H new ATOM 0 HB ILE A 19 1.947 2.149 6.366 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.444 1.380 6.284 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.412 1.320 4.756 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.907 0.505 4.810 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.762 0.529 6.371 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.619 -0.785 6.002 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.901 -0.748 5.106 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.840 -1.114 5.075 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.029 -1.054 6.627 1.00 0.00 H new ATOM 242 N VAL A 20 3.547 0.561 9.292 1.00 0.00 N ATOM 243 CA VAL A 20 4.654 1.007 10.121 1.00 0.00 C ATOM 244 C VAL A 20 5.955 0.904 9.323 1.00 0.00 C ATOM 245 O VAL A 20 6.935 1.579 9.637 1.00 0.00 O ATOM 246 CB VAL A 20 4.687 0.207 11.425 1.00 0.00 C ATOM 247 CG1 VAL A 20 4.490 1.123 12.635 1.00 0.00 C ATOM 248 CG2 VAL A 20 3.643 -0.912 11.408 1.00 0.00 C ATOM 0 H VAL A 20 3.533 -0.441 9.102 1.00 0.00 H new ATOM 0 HA VAL A 20 4.525 2.053 10.401 1.00 0.00 H new ATOM 0 HB VAL A 20 5.671 -0.254 11.511 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.518 0.530 13.549 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.286 1.867 12.661 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.526 1.626 12.558 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.687 -1.465 12.346 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.649 -0.481 11.288 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.848 -1.588 10.578 1.00 0.00 H new ATOM 258 N ASP A 21 5.924 0.053 8.308 1.00 0.00 N ATOM 259 CA ASP A 21 7.089 -0.147 7.463 1.00 0.00 C ATOM 260 C ASP A 21 6.656 -0.801 6.150 1.00 0.00 C ATOM 261 O ASP A 21 5.515 -1.242 6.019 1.00 0.00 O ATOM 262 CB ASP A 21 8.106 -1.070 8.138 1.00 0.00 C ATOM 263 CG ASP A 21 9.554 -0.881 7.680 1.00 0.00 C ATOM 264 OD1 ASP A 21 9.740 -0.183 6.660 1.00 0.00 O ATOM 265 OD2 ASP A 21 10.442 -1.438 8.361 1.00 0.00 O ATOM 0 H ASP A 21 5.110 -0.506 8.052 1.00 0.00 H new ATOM 0 HA ASP A 21 7.547 0.826 7.284 1.00 0.00 H new ATOM 0 HB2 ASP A 21 8.058 -0.913 9.216 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.814 -2.104 7.954 1.00 0.00 H new ATOM 269 N LYS A 22 7.588 -0.843 5.210 1.00 0.00 N ATOM 270 CA LYS A 22 7.316 -1.436 3.912 1.00 0.00 C ATOM 271 C LYS A 22 8.626 -1.939 3.302 1.00 0.00 C ATOM 272 O LYS A 22 9.659 -1.281 3.411 1.00 0.00 O ATOM 273 CB LYS A 22 6.563 -0.448 3.019 1.00 0.00 C ATOM 274 CG LYS A 22 6.403 -1.002 1.602 1.00 0.00 C ATOM 275 CD LYS A 22 6.597 0.099 0.558 1.00 0.00 C ATOM 276 CE LYS A 22 7.298 -0.445 -0.689 1.00 0.00 C ATOM 277 NZ LYS A 22 8.646 -0.948 -0.347 1.00 0.00 N ATOM 0 H LYS A 22 8.533 -0.476 5.321 1.00 0.00 H new ATOM 0 HA LYS A 22 6.660 -2.300 4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.581 -0.242 3.446 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.101 0.499 2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.128 -1.798 1.435 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.413 -1.444 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.629 0.518 0.282 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.186 0.911 0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.704 -1.247 -1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.376 0.340 -1.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.281 -0.821 -1.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.017 -0.419 0.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.589 -1.958 -0.107 1.00 0.00 H new ATOM 287 N ARG A 23 8.540 -3.102 2.673 1.00 0.00 N ATOM 288 CA ARG A 23 9.705 -3.702 2.046 1.00 0.00 C ATOM 289 C ARG A 23 9.274 -4.709 0.978 1.00 0.00 C ATOM 290 O ARG A 23 8.081 -4.900 0.744 1.00 0.00 O ATOM 291 CB ARG A 23 10.585 -4.410 3.079 1.00 0.00 C ATOM 292 CG ARG A 23 11.702 -3.487 3.572 1.00 0.00 C ATOM 293 CD ARG A 23 13.060 -4.189 3.507 1.00 0.00 C ATOM 294 NE ARG A 23 14.002 -3.558 4.459 1.00 0.00 N ATOM 295 CZ ARG A 23 14.078 -3.871 5.759 1.00 0.00 C ATOM 296 NH1 ARG A 23 13.268 -4.808 6.271 1.00 0.00 N ATOM 297 NH2 ARG A 23 14.962 -3.246 6.548 1.00 0.00 N ATOM 0 H ARG A 23 7.681 -3.645 2.584 1.00 0.00 H new ATOM 0 HA ARG A 23 10.281 -2.901 1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.975 -4.731 3.923 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.018 -5.308 2.639 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.726 -2.583 2.964 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.497 -3.177 4.597 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.944 -5.246 3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.460 -4.132 2.495 1.00 0.00 H new ATOM 0 HE ARG A 23 14.633 -2.840 4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.594 -5.283 5.671 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.326 -5.046 7.261 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.577 -2.532 6.159 1.00 0.00 H new ATOM 0 HH22 ARG A 23 15.020 -3.484 7.538 1.00 0.00 H new ATOM 308 N LYS A 24 10.269 -5.328 0.357 1.00 0.00 N ATOM 309 CA LYS A 24 10.006 -6.311 -0.680 1.00 0.00 C ATOM 310 C LYS A 24 10.240 -7.715 -0.118 1.00 0.00 C ATOM 311 O LYS A 24 11.069 -7.900 0.772 1.00 0.00 O ATOM 312 CB LYS A 24 10.833 -6.003 -1.930 1.00 0.00 C ATOM 313 CG LYS A 24 10.272 -6.734 -3.152 1.00 0.00 C ATOM 314 CD LYS A 24 9.776 -5.740 -4.205 1.00 0.00 C ATOM 315 CE LYS A 24 8.948 -4.625 -3.560 1.00 0.00 C ATOM 316 NZ LYS A 24 9.643 -3.325 -3.685 1.00 0.00 N ATOM 0 H LYS A 24 11.257 -5.167 0.552 1.00 0.00 H new ATOM 0 HA LYS A 24 8.964 -6.264 -0.995 1.00 0.00 H new ATOM 0 HB2 LYS A 24 10.835 -4.929 -2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.869 -6.301 -1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.043 -7.373 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.453 -7.385 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.627 -5.308 -4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.173 -6.262 -4.948 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.970 -4.568 -4.037 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.777 -4.853 -2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.354 -2.700 -2.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.671 -3.476 -3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.393 -2.884 -4.593 1.00 0.00 H new ATOM 326 N ASN A 25 9.496 -8.666 -0.660 1.00 0.00 N ATOM 327 CA ASN A 25 9.611 -10.047 -0.224 1.00 0.00 C ATOM 328 C ASN A 25 10.852 -10.676 -0.862 1.00 0.00 C ATOM 329 O ASN A 25 11.567 -10.020 -1.616 1.00 0.00 O ATOM 330 CB ASN A 25 8.392 -10.865 -0.654 1.00 0.00 C ATOM 331 CG ASN A 25 7.895 -11.752 0.490 1.00 0.00 C ATOM 332 OD1 ASN A 25 8.662 -12.265 1.289 1.00 0.00 O ATOM 333 ND2 ASN A 25 6.575 -11.903 0.523 1.00 0.00 N ATOM 0 H ASN A 25 8.810 -8.508 -1.398 1.00 0.00 H new ATOM 0 HA ASN A 25 9.682 -10.052 0.864 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.594 -10.195 -0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.650 -11.484 -1.513 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.145 -12.477 1.249 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.992 -11.445 -0.177 1.00 0.00 H new ATOM 339 N LYS A 26 11.068 -11.942 -0.536 1.00 0.00 N ATOM 340 CA LYS A 26 12.209 -12.669 -1.067 1.00 0.00 C ATOM 341 C LYS A 26 11.988 -12.936 -2.558 1.00 0.00 C ATOM 342 O LYS A 26 12.928 -12.878 -3.348 1.00 0.00 O ATOM 343 CB LYS A 26 12.469 -13.933 -0.247 1.00 0.00 C ATOM 344 CG LYS A 26 13.742 -14.640 -0.718 1.00 0.00 C ATOM 345 CD LYS A 26 13.431 -15.648 -1.825 1.00 0.00 C ATOM 346 CE LYS A 26 12.997 -16.992 -1.238 1.00 0.00 C ATOM 347 NZ LYS A 26 14.170 -17.743 -0.737 1.00 0.00 N ATOM 0 H LYS A 26 10.472 -12.483 0.090 1.00 0.00 H new ATOM 0 HA LYS A 26 13.116 -12.071 -0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.562 -13.674 0.808 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.619 -14.610 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.458 -13.903 -1.083 1.00 0.00 H new ATOM 0 HG3 LYS A 26 14.211 -15.151 0.123 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.642 -15.256 -2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 26 14.312 -15.788 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.289 -16.829 -0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.481 -17.578 -1.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.892 -18.724 -0.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.919 -17.739 -1.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.525 -17.294 0.132 1.00 0.00 H new ATOM 357 N LYS A 27 10.740 -13.225 -2.896 1.00 0.00 N ATOM 358 CA LYS A 27 10.383 -13.502 -4.277 1.00 0.00 C ATOM 359 C LYS A 27 10.398 -12.197 -5.075 1.00 0.00 C ATOM 360 O LYS A 27 10.712 -12.196 -6.264 1.00 0.00 O ATOM 361 CB LYS A 27 9.050 -14.251 -4.346 1.00 0.00 C ATOM 362 CG LYS A 27 9.245 -15.743 -4.072 1.00 0.00 C ATOM 363 CD LYS A 27 8.443 -16.591 -5.061 1.00 0.00 C ATOM 364 CE LYS A 27 7.528 -17.573 -4.326 1.00 0.00 C ATOM 365 NZ LYS A 27 7.659 -18.931 -4.897 1.00 0.00 N ATOM 0 H LYS A 27 9.963 -13.273 -2.237 1.00 0.00 H new ATOM 0 HA LYS A 27 11.118 -14.164 -4.735 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.355 -13.832 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 27 8.602 -14.114 -5.330 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.303 -15.995 -4.146 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.933 -15.973 -3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.846 -15.942 -5.701 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.124 -17.140 -5.711 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.782 -17.592 -3.266 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.493 -17.239 -4.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.031 -19.584 -4.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.395 -18.912 -5.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.643 -19.253 -4.804 1.00 0.00 H new ATOM 375 N GLY A 28 10.055 -11.117 -4.388 1.00 0.00 N ATOM 376 CA GLY A 28 10.025 -9.808 -5.018 1.00 0.00 C ATOM 377 C GLY A 28 8.619 -9.207 -4.967 1.00 0.00 C ATOM 378 O GLY A 28 8.198 -8.522 -5.899 1.00 0.00 O ATOM 0 H GLY A 28 9.796 -11.122 -3.402 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.727 -9.143 -4.516 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.351 -9.892 -6.055 1.00 0.00 H new ATOM 382 N LYS A 29 7.931 -9.486 -3.870 1.00 0.00 N ATOM 383 CA LYS A 29 6.580 -8.982 -3.686 1.00 0.00 C ATOM 384 C LYS A 29 6.602 -7.838 -2.669 1.00 0.00 C ATOM 385 O LYS A 29 7.327 -7.898 -1.677 1.00 0.00 O ATOM 386 CB LYS A 29 5.629 -10.120 -3.310 1.00 0.00 C ATOM 387 CG LYS A 29 5.576 -11.177 -4.415 1.00 0.00 C ATOM 388 CD LYS A 29 4.506 -10.831 -5.453 1.00 0.00 C ATOM 389 CE LYS A 29 3.549 -12.007 -5.666 1.00 0.00 C ATOM 390 NZ LYS A 29 2.275 -11.539 -6.256 1.00 0.00 N ATOM 0 H LYS A 29 8.283 -10.054 -3.100 1.00 0.00 H new ATOM 0 HA LYS A 29 6.196 -8.573 -4.620 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.957 -10.580 -2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.630 -9.721 -3.135 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.549 -11.250 -4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.363 -12.153 -3.980 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.945 -9.956 -5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.982 -10.569 -6.398 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.011 -12.745 -6.322 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.355 -12.503 -4.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.638 -12.349 -6.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.828 -10.852 -5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.463 -11.087 -7.173 1.00 0.00 H new ATOM 400 N THR A 30 5.798 -6.823 -2.950 1.00 0.00 N ATOM 401 CA THR A 30 5.716 -5.668 -2.074 1.00 0.00 C ATOM 402 C THR A 30 5.066 -6.054 -0.744 1.00 0.00 C ATOM 403 O THR A 30 3.944 -6.555 -0.720 1.00 0.00 O ATOM 404 CB THR A 30 4.967 -4.561 -2.818 1.00 0.00 C ATOM 405 OG1 THR A 30 5.792 -4.281 -3.946 1.00 0.00 O ATOM 406 CG2 THR A 30 4.941 -3.245 -2.038 1.00 0.00 C ATOM 0 H THR A 30 5.197 -6.777 -3.773 1.00 0.00 H new ATOM 0 HA THR A 30 6.707 -5.293 -1.819 1.00 0.00 H new ATOM 0 HB THR A 30 3.945 -4.884 -3.017 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.380 -3.574 -4.485 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.397 -2.493 -2.611 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.445 -3.400 -1.080 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.962 -2.903 -1.867 1.00 0.00 H new ATOM 414 N GLU A 31 5.800 -5.804 0.331 1.00 0.00 N ATOM 415 CA GLU A 31 5.309 -6.119 1.662 1.00 0.00 C ATOM 416 C GLU A 31 5.198 -4.845 2.503 1.00 0.00 C ATOM 417 O GLU A 31 6.065 -3.975 2.434 1.00 0.00 O ATOM 418 CB GLU A 31 6.206 -7.151 2.347 1.00 0.00 C ATOM 419 CG GLU A 31 5.830 -8.572 1.922 1.00 0.00 C ATOM 420 CD GLU A 31 6.452 -9.608 2.861 1.00 0.00 C ATOM 421 OE1 GLU A 31 7.618 -9.390 3.255 1.00 0.00 O ATOM 422 OE2 GLU A 31 5.746 -10.594 3.165 1.00 0.00 O ATOM 0 H GLU A 31 6.731 -5.387 0.307 1.00 0.00 H new ATOM 0 HA GLU A 31 4.315 -6.556 1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.249 -6.956 2.095 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.116 -7.055 3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.745 -8.680 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.168 -8.752 0.901 1.00 0.00 H new ATOM 427 N TYR A 32 4.124 -4.775 3.275 1.00 0.00 N ATOM 428 CA TYR A 32 3.889 -3.623 4.128 1.00 0.00 C ATOM 429 C TYR A 32 3.673 -4.050 5.581 1.00 0.00 C ATOM 430 O TYR A 32 2.803 -4.872 5.867 1.00 0.00 O ATOM 431 CB TYR A 32 2.609 -2.966 3.606 1.00 0.00 C ATOM 432 CG TYR A 32 2.806 -2.146 2.330 1.00 0.00 C ATOM 433 CD1 TYR A 32 3.327 -0.871 2.403 1.00 0.00 C ATOM 434 CD2 TYR A 32 2.463 -2.682 1.105 1.00 0.00 C ATOM 435 CE1 TYR A 32 3.513 -0.099 1.201 1.00 0.00 C ATOM 436 CE2 TYR A 32 2.648 -1.911 -0.096 1.00 0.00 C ATOM 437 CZ TYR A 32 3.164 -0.657 0.010 1.00 0.00 C ATOM 438 OH TYR A 32 3.339 0.072 -1.124 1.00 0.00 O ATOM 0 H TYR A 32 3.406 -5.498 3.328 1.00 0.00 H new ATOM 0 HA TYR A 32 4.745 -2.948 4.105 1.00 0.00 H new ATOM 0 HB2 TYR A 32 1.866 -3.741 3.416 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.203 -2.318 4.383 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.596 -0.451 3.361 1.00 0.00 H new ATOM 0 HD2 TYR A 32 2.056 -3.681 1.048 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.920 0.900 1.244 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.383 -2.319 -1.060 1.00 0.00 H new ATOM 0 HH TYR A 32 3.048 -0.453 -1.899 1.00 0.00 H new ATOM 447 N LEU A 33 4.479 -3.472 6.460 1.00 0.00 N ATOM 448 CA LEU A 33 4.387 -3.784 7.876 1.00 0.00 C ATOM 449 C LEU A 33 3.129 -3.135 8.455 1.00 0.00 C ATOM 450 O LEU A 33 3.054 -1.914 8.574 1.00 0.00 O ATOM 451 CB LEU A 33 5.674 -3.381 8.598 1.00 0.00 C ATOM 452 CG LEU A 33 5.669 -3.543 10.120 1.00 0.00 C ATOM 453 CD1 LEU A 33 6.128 -4.945 10.523 1.00 0.00 C ATOM 454 CD2 LEU A 33 6.506 -2.451 10.790 1.00 0.00 C ATOM 0 H LEU A 33 5.198 -2.790 6.219 1.00 0.00 H new ATOM 0 HA LEU A 33 4.289 -4.859 8.024 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.495 -3.972 8.192 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.887 -2.338 8.364 1.00 0.00 H new ATOM 0 HG LEU A 33 4.644 -3.426 10.473 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.115 -5.034 11.609 1.00 0.00 H new ATOM 0 HD12 LEU A 33 5.456 -5.686 10.091 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.140 -5.116 10.157 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.486 -2.589 11.871 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.535 -2.512 10.435 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.094 -1.473 10.541 1.00 0.00 H new ATOM 465 N VAL A 34 2.170 -3.983 8.801 1.00 0.00 N ATOM 466 CA VAL A 34 0.918 -3.507 9.365 1.00 0.00 C ATOM 467 C VAL A 34 0.687 -4.179 10.720 1.00 0.00 C ATOM 468 O VAL A 34 1.008 -5.353 10.898 1.00 0.00 O ATOM 469 CB VAL A 34 -0.225 -3.746 8.376 1.00 0.00 C ATOM 470 CG1 VAL A 34 0.078 -4.936 7.465 1.00 0.00 C ATOM 471 CG2 VAL A 34 -1.553 -3.941 9.111 1.00 0.00 C ATOM 0 H VAL A 34 2.235 -4.996 8.702 1.00 0.00 H new ATOM 0 HA VAL A 34 0.960 -2.432 9.538 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.316 -2.860 7.748 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.750 -5.084 6.772 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.991 -4.741 6.903 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.210 -5.833 8.070 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.349 -4.109 8.386 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.479 -4.803 9.774 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.779 -3.050 9.697 1.00 0.00 H new ATOM 481 N ARG A 35 0.131 -3.405 11.641 1.00 0.00 N ATOM 482 CA ARG A 35 -0.148 -3.911 12.974 1.00 0.00 C ATOM 483 C ARG A 35 -1.498 -4.629 12.998 1.00 0.00 C ATOM 484 O ARG A 35 -2.212 -4.653 11.995 1.00 0.00 O ATOM 485 CB ARG A 35 -0.163 -2.777 14.001 1.00 0.00 C ATOM 486 CG ARG A 35 1.246 -2.491 14.523 1.00 0.00 C ATOM 487 CD ARG A 35 1.527 -3.281 15.802 1.00 0.00 C ATOM 488 NE ARG A 35 1.447 -2.386 16.979 1.00 0.00 N ATOM 489 CZ ARG A 35 2.466 -1.643 17.428 1.00 0.00 C ATOM 490 NH1 ARG A 35 3.650 -1.682 16.803 1.00 0.00 N ATOM 491 NH2 ARG A 35 2.302 -0.860 18.503 1.00 0.00 N ATOM 0 H ARG A 35 -0.134 -2.432 11.490 1.00 0.00 H new ATOM 0 HA ARG A 35 0.645 -4.612 13.235 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.576 -1.876 13.547 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.816 -3.043 14.832 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.980 -2.753 13.761 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.356 -1.424 14.719 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.807 -4.093 15.903 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.516 -3.736 15.748 1.00 0.00 H new ATOM 0 HE ARG A 35 0.560 -2.332 17.479 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.775 -2.278 15.985 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.426 -1.116 17.145 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.401 -0.830 18.979 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.079 -0.294 18.845 1.00 0.00 H new ATOM 502 N TRP A 36 -1.809 -5.198 14.153 1.00 0.00 N ATOM 503 CA TRP A 36 -3.062 -5.915 14.321 1.00 0.00 C ATOM 504 C TRP A 36 -3.326 -6.060 15.821 1.00 0.00 C ATOM 505 O TRP A 36 -2.391 -6.111 16.618 1.00 0.00 O ATOM 506 CB TRP A 36 -3.027 -7.259 13.588 1.00 0.00 C ATOM 507 CG TRP A 36 -2.237 -7.232 12.278 1.00 0.00 C ATOM 508 CD1 TRP A 36 -0.917 -7.392 12.107 1.00 0.00 C ATOM 509 CD2 TRP A 36 -2.774 -7.026 10.955 1.00 0.00 C ATOM 510 NE1 TRP A 36 -0.566 -7.304 10.774 1.00 0.00 N ATOM 511 CE2 TRP A 36 -1.731 -7.075 10.052 1.00 0.00 C ATOM 512 CE3 TRP A 36 -4.098 -6.806 10.533 1.00 0.00 C ATOM 513 CZ2 TRP A 36 -1.904 -6.912 8.672 1.00 0.00 C ATOM 514 CZ3 TRP A 36 -4.253 -6.646 9.151 1.00 0.00 C ATOM 515 CH2 TRP A 36 -3.213 -6.692 8.230 1.00 0.00 C ATOM 0 H TRP A 36 -1.215 -5.177 14.982 1.00 0.00 H new ATOM 0 HA TRP A 36 -3.887 -5.360 13.874 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -2.592 -8.010 14.248 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -4.049 -7.573 13.378 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -0.217 -7.568 12.910 1.00 0.00 H new ATOM 0 HE1 TRP A 36 0.375 -7.391 10.390 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -4.929 -6.764 11.221 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -1.071 -6.954 7.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -5.250 -6.475 8.774 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -3.415 -6.558 7.177 1.00 0.00 H new ATOM 525 N LYS A 37 -4.606 -6.124 16.161 1.00 0.00 N ATOM 526 CA LYS A 37 -5.005 -6.262 17.551 1.00 0.00 C ATOM 527 C LYS A 37 -4.612 -7.652 18.054 1.00 0.00 C ATOM 528 O LYS A 37 -4.487 -8.588 17.267 1.00 0.00 O ATOM 529 CB LYS A 37 -6.493 -5.946 17.714 1.00 0.00 C ATOM 530 CG LYS A 37 -7.302 -7.222 17.958 1.00 0.00 C ATOM 531 CD LYS A 37 -8.801 -6.956 17.821 1.00 0.00 C ATOM 532 CE LYS A 37 -9.618 -8.108 18.409 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.064 -7.889 18.178 1.00 0.00 N ATOM 0 H LYS A 37 -5.379 -6.083 15.497 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.479 -5.538 18.173 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.633 -5.258 18.548 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.862 -5.443 16.820 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.999 -7.990 17.247 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.087 -7.608 18.955 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.057 -6.027 18.330 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.056 -6.824 16.769 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.310 -9.049 17.954 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.423 -8.191 19.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.604 -8.680 18.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.357 -7.001 18.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.248 -7.832 17.156 1.00 0.00 H new ATOM 543 N GLY A 38 -4.430 -7.742 19.363 1.00 0.00 N ATOM 544 CA GLY A 38 -4.054 -9.003 19.981 1.00 0.00 C ATOM 545 C GLY A 38 -2.533 -9.164 20.016 1.00 0.00 C ATOM 546 O GLY A 38 -1.975 -9.609 21.019 1.00 0.00 O ATOM 0 H GLY A 38 -4.536 -6.963 20.013 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.452 -9.048 20.995 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.498 -9.830 19.427 1.00 0.00 H new ATOM 550 N TYR A 39 -1.905 -8.794 18.910 1.00 0.00 N ATOM 551 CA TYR A 39 -0.460 -8.892 18.801 1.00 0.00 C ATOM 552 C TYR A 39 0.222 -7.667 19.415 1.00 0.00 C ATOM 553 O TYR A 39 -0.394 -6.609 19.541 1.00 0.00 O ATOM 554 CB TYR A 39 -0.151 -8.935 17.304 1.00 0.00 C ATOM 555 CG TYR A 39 -0.832 -10.086 16.561 1.00 0.00 C ATOM 556 CD1 TYR A 39 -2.092 -9.912 16.025 1.00 0.00 C ATOM 557 CD2 TYR A 39 -0.188 -11.299 16.427 1.00 0.00 C ATOM 558 CE1 TYR A 39 -2.733 -10.995 15.326 1.00 0.00 C ATOM 559 CE2 TYR A 39 -0.829 -12.382 15.728 1.00 0.00 C ATOM 560 CZ TYR A 39 -2.071 -12.176 15.212 1.00 0.00 C ATOM 561 OH TYR A 39 -2.676 -13.200 14.552 1.00 0.00 O ATOM 0 H TYR A 39 -2.371 -8.426 18.081 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.096 -9.773 19.329 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.459 -7.992 16.853 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.927 -9.016 17.168 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.597 -8.963 16.130 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.798 -11.436 16.847 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.718 -10.871 14.902 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.335 -13.336 15.616 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.085 -13.981 14.548 1.00 0.00 H new ATOM 570 N ASP A 40 1.482 -7.850 19.779 1.00 0.00 N ATOM 571 CA ASP A 40 2.252 -6.773 20.377 1.00 0.00 C ATOM 572 C ASP A 40 2.798 -5.868 19.271 1.00 0.00 C ATOM 573 O ASP A 40 2.257 -5.836 18.166 1.00 0.00 O ATOM 574 CB ASP A 40 3.441 -7.319 21.170 1.00 0.00 C ATOM 575 CG ASP A 40 3.165 -8.613 21.939 1.00 0.00 C ATOM 576 OD1 ASP A 40 3.144 -9.673 21.276 1.00 0.00 O ATOM 577 OD2 ASP A 40 2.981 -8.514 23.170 1.00 0.00 O ATOM 0 H ASP A 40 1.989 -8.728 19.671 1.00 0.00 H new ATOM 0 HA ASP A 40 1.594 -6.221 21.048 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.269 -7.492 20.482 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.768 -6.557 21.877 1.00 0.00 H new ATOM 581 N SER A 41 3.864 -5.155 19.605 1.00 0.00 N ATOM 582 CA SER A 41 4.489 -4.252 18.653 1.00 0.00 C ATOM 583 C SER A 41 5.506 -5.014 17.801 1.00 0.00 C ATOM 584 O SER A 41 5.590 -4.802 16.592 1.00 0.00 O ATOM 585 CB SER A 41 5.167 -3.082 19.368 1.00 0.00 C ATOM 586 OG SER A 41 5.875 -3.503 20.530 1.00 0.00 O ATOM 0 H SER A 41 4.311 -5.184 20.522 1.00 0.00 H new ATOM 0 HA SER A 41 3.712 -3.846 18.005 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.856 -2.589 18.683 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.415 -2.345 19.649 1.00 0.00 H new ATOM 0 HG SER A 41 6.295 -2.727 20.956 1.00 0.00 H new ATOM 591 N GLU A 42 6.254 -5.883 18.464 1.00 0.00 N ATOM 592 CA GLU A 42 7.261 -6.677 17.781 1.00 0.00 C ATOM 593 C GLU A 42 6.623 -7.911 17.142 1.00 0.00 C ATOM 594 O GLU A 42 7.318 -8.748 16.569 1.00 0.00 O ATOM 595 CB GLU A 42 8.385 -7.076 18.740 1.00 0.00 C ATOM 596 CG GLU A 42 9.585 -6.135 18.600 1.00 0.00 C ATOM 597 CD GLU A 42 10.850 -6.912 18.231 1.00 0.00 C ATOM 598 OE1 GLU A 42 10.715 -7.881 17.453 1.00 0.00 O ATOM 599 OE2 GLU A 42 11.925 -6.519 18.735 1.00 0.00 O ATOM 0 H GLU A 42 6.183 -6.055 19.467 1.00 0.00 H new ATOM 0 HA GLU A 42 7.699 -6.069 16.989 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.018 -7.053 19.766 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.696 -8.101 18.536 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.378 -5.386 17.835 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.743 -5.599 19.536 1.00 0.00 H new ATOM 604 N ASP A 43 5.305 -7.985 17.262 1.00 0.00 N ATOM 605 CA ASP A 43 4.565 -9.103 16.702 1.00 0.00 C ATOM 606 C ASP A 43 4.007 -8.706 15.333 1.00 0.00 C ATOM 607 O ASP A 43 3.523 -9.555 14.587 1.00 0.00 O ATOM 608 CB ASP A 43 3.385 -9.487 17.599 1.00 0.00 C ATOM 609 CG ASP A 43 3.751 -10.328 18.822 1.00 0.00 C ATOM 610 OD1 ASP A 43 4.776 -9.995 19.456 1.00 0.00 O ATOM 611 OD2 ASP A 43 2.998 -11.287 19.098 1.00 0.00 O ATOM 0 H ASP A 43 4.731 -7.289 17.739 1.00 0.00 H new ATOM 0 HA ASP A 43 5.246 -9.950 16.618 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.893 -8.575 17.938 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.658 -10.038 17.002 1.00 0.00 H new ATOM 615 N ASP A 44 4.095 -7.416 15.046 1.00 0.00 N ATOM 616 CA ASP A 44 3.607 -6.896 13.780 1.00 0.00 C ATOM 617 C ASP A 44 4.016 -7.846 12.651 1.00 0.00 C ATOM 618 O ASP A 44 5.116 -8.394 12.666 1.00 0.00 O ATOM 619 CB ASP A 44 4.206 -5.521 13.481 1.00 0.00 C ATOM 620 CG ASP A 44 5.652 -5.331 13.943 1.00 0.00 C ATOM 621 OD1 ASP A 44 6.245 -6.340 14.381 1.00 0.00 O ATOM 622 OD2 ASP A 44 6.132 -4.180 13.848 1.00 0.00 O ATOM 0 H ASP A 44 4.497 -6.715 15.668 1.00 0.00 H new ATOM 0 HA ASP A 44 2.523 -6.810 13.847 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.158 -5.346 12.406 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.586 -4.760 13.955 1.00 0.00 H new ATOM 626 N THR A 45 3.107 -8.011 11.702 1.00 0.00 N ATOM 627 CA THR A 45 3.359 -8.885 10.569 1.00 0.00 C ATOM 628 C THR A 45 3.478 -8.067 9.281 1.00 0.00 C ATOM 629 O THR A 45 3.120 -6.891 9.254 1.00 0.00 O ATOM 630 CB THR A 45 2.245 -9.933 10.522 1.00 0.00 C ATOM 631 OG1 THR A 45 1.053 -9.166 10.376 1.00 0.00 O ATOM 632 CG2 THR A 45 2.063 -10.652 11.861 1.00 0.00 C ATOM 0 H THR A 45 2.195 -7.554 11.694 1.00 0.00 H new ATOM 0 HA THR A 45 4.310 -9.406 10.676 1.00 0.00 H new ATOM 0 HB THR A 45 2.465 -10.663 9.744 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.779 -8.818 11.250 1.00 0.00 H new ATOM 0 HG21 THR A 45 1.261 -11.385 11.774 1.00 0.00 H new ATOM 0 HG22 THR A 45 2.990 -11.158 12.131 1.00 0.00 H new ATOM 0 HG23 THR A 45 1.809 -9.925 12.633 1.00 0.00 H new ATOM 640 N TRP A 46 3.982 -8.723 8.246 1.00 0.00 N ATOM 641 CA TRP A 46 4.152 -8.072 6.959 1.00 0.00 C ATOM 642 C TRP A 46 3.115 -8.651 5.995 1.00 0.00 C ATOM 643 O TRP A 46 3.050 -9.865 5.803 1.00 0.00 O ATOM 644 CB TRP A 46 5.589 -8.224 6.453 1.00 0.00 C ATOM 645 CG TRP A 46 6.622 -7.447 7.272 1.00 0.00 C ATOM 646 CD1 TRP A 46 7.109 -7.747 8.484 1.00 0.00 C ATOM 647 CD2 TRP A 46 7.279 -6.221 6.887 1.00 0.00 C ATOM 648 NE1 TRP A 46 8.029 -6.809 8.906 1.00 0.00 N ATOM 649 CE2 TRP A 46 8.135 -5.852 7.903 1.00 0.00 C ATOM 650 CE3 TRP A 46 7.154 -5.451 5.717 1.00 0.00 C ATOM 651 CZ2 TRP A 46 8.933 -4.702 7.854 1.00 0.00 C ATOM 652 CZ3 TRP A 46 7.958 -4.305 5.683 1.00 0.00 C ATOM 653 CH2 TRP A 46 8.825 -3.918 6.698 1.00 0.00 C ATOM 0 H TRP A 46 4.278 -9.699 8.273 1.00 0.00 H new ATOM 0 HA TRP A 46 3.986 -6.998 7.045 1.00 0.00 H new ATOM 0 HB2 TRP A 46 5.856 -9.281 6.459 1.00 0.00 H new ATOM 0 HB3 TRP A 46 5.636 -7.890 5.417 1.00 0.00 H new ATOM 0 HD1 TRP A 46 6.818 -8.614 9.058 1.00 0.00 H new ATOM 0 HE1 TRP A 46 8.537 -6.816 9.790 1.00 0.00 H new ATOM 0 HE3 TRP A 46 6.491 -5.722 4.909 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 9.596 -4.434 8.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 7.900 -3.677 4.806 1.00 0.00 H new ATOM 0 HH2 TRP A 46 9.412 -3.017 6.596 1.00 0.00 H new ATOM 663 N GLU A 47 2.330 -7.756 5.412 1.00 0.00 N ATOM 664 CA GLU A 47 1.299 -8.163 4.474 1.00 0.00 C ATOM 665 C GLU A 47 1.564 -7.550 3.097 1.00 0.00 C ATOM 666 O GLU A 47 1.916 -6.376 2.993 1.00 0.00 O ATOM 667 CB GLU A 47 -0.091 -7.782 4.986 1.00 0.00 C ATOM 668 CG GLU A 47 -0.610 -8.818 5.985 1.00 0.00 C ATOM 669 CD GLU A 47 -1.113 -10.071 5.264 1.00 0.00 C ATOM 670 OE1 GLU A 47 -0.271 -10.729 4.617 1.00 0.00 O ATOM 671 OE2 GLU A 47 -2.328 -10.342 5.379 1.00 0.00 O ATOM 0 H GLU A 47 2.388 -6.750 5.572 1.00 0.00 H new ATOM 0 HA GLU A 47 1.329 -9.248 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.052 -6.802 5.461 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.782 -7.702 4.147 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.185 -9.088 6.680 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -1.417 -8.386 6.576 1.00 0.00 H new ATOM 676 N PRO A 48 1.378 -8.393 2.046 1.00 0.00 N ATOM 677 CA PRO A 48 1.593 -7.947 0.681 1.00 0.00 C ATOM 678 C PRO A 48 0.444 -7.052 0.210 1.00 0.00 C ATOM 679 O PRO A 48 -0.722 -7.338 0.482 1.00 0.00 O ATOM 680 CB PRO A 48 1.725 -9.223 -0.135 1.00 0.00 C ATOM 681 CG PRO A 48 1.120 -10.326 0.717 1.00 0.00 C ATOM 682 CD PRO A 48 0.962 -9.790 2.130 1.00 0.00 C ATOM 0 HA PRO A 48 2.485 -7.330 0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.202 -9.134 -1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.770 -9.434 -0.364 1.00 0.00 H new ATOM 0 HG2 PRO A 48 0.154 -10.633 0.315 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.762 -11.207 0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.069 -9.876 2.473 1.00 0.00 H new ATOM 0 HD3 PRO A 48 1.580 -10.345 2.835 1.00 0.00 H new ATOM 687 N GLU A 49 0.812 -5.989 -0.490 1.00 0.00 N ATOM 688 CA GLU A 49 -0.173 -5.051 -1.001 1.00 0.00 C ATOM 689 C GLU A 49 -1.334 -5.805 -1.653 1.00 0.00 C ATOM 690 O GLU A 49 -2.498 -5.484 -1.418 1.00 0.00 O ATOM 691 CB GLU A 49 0.465 -4.069 -1.985 1.00 0.00 C ATOM 692 CG GLU A 49 -0.205 -2.696 -1.899 1.00 0.00 C ATOM 693 CD GLU A 49 -0.982 -2.384 -3.180 1.00 0.00 C ATOM 694 OE1 GLU A 49 -1.906 -3.167 -3.489 1.00 0.00 O ATOM 695 OE2 GLU A 49 -0.633 -1.369 -3.822 1.00 0.00 O ATOM 0 H GLU A 49 1.779 -5.756 -0.715 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.565 -4.473 -0.164 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.529 -3.973 -1.770 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.379 -4.457 -3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -0.881 -2.670 -1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.551 -1.928 -1.732 1.00 0.00 H new ATOM 700 N GLN A 50 -0.976 -6.793 -2.462 1.00 0.00 N ATOM 701 CA GLN A 50 -1.974 -7.594 -3.150 1.00 0.00 C ATOM 702 C GLN A 50 -2.976 -8.171 -2.147 1.00 0.00 C ATOM 703 O GLN A 50 -4.133 -8.411 -2.489 1.00 0.00 O ATOM 704 CB GLN A 50 -1.315 -8.706 -3.967 1.00 0.00 C ATOM 705 CG GLN A 50 -2.354 -9.477 -4.784 1.00 0.00 C ATOM 706 CD GLN A 50 -1.809 -9.831 -6.170 1.00 0.00 C ATOM 707 OE1 GLN A 50 -0.736 -9.411 -6.569 1.00 0.00 O ATOM 708 NE2 GLN A 50 -2.607 -10.626 -6.876 1.00 0.00 N ATOM 0 H GLN A 50 -0.010 -7.056 -2.656 1.00 0.00 H new ATOM 0 HA GLN A 50 -2.514 -6.949 -3.843 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.568 -8.277 -4.635 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.791 -9.390 -3.300 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.634 -10.388 -4.256 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.259 -8.878 -4.887 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.493 -10.941 -6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.333 -10.921 -7.813 1.00 0.00 H new ATOM 715 N HIS A 51 -2.495 -8.376 -0.930 1.00 0.00 N ATOM 716 CA HIS A 51 -3.334 -8.919 0.125 1.00 0.00 C ATOM 717 C HIS A 51 -4.006 -7.776 0.887 1.00 0.00 C ATOM 718 O HIS A 51 -5.040 -7.972 1.522 1.00 0.00 O ATOM 719 CB HIS A 51 -2.528 -9.847 1.036 1.00 0.00 C ATOM 720 CG HIS A 51 -2.227 -11.196 0.428 1.00 0.00 C ATOM 721 ND1 HIS A 51 -1.919 -12.310 1.190 1.00 0.00 N ATOM 722 CD2 HIS A 51 -2.189 -11.597 -0.875 1.00 0.00 C ATOM 723 CE1 HIS A 51 -1.708 -13.330 0.372 1.00 0.00 C ATOM 724 NE2 HIS A 51 -1.875 -12.887 -0.907 1.00 0.00 N ATOM 0 H HIS A 51 -1.535 -8.176 -0.651 1.00 0.00 H new ATOM 0 HA HIS A 51 -4.124 -9.530 -0.312 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.588 -9.359 1.295 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.078 -9.994 1.966 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -2.381 -10.972 -1.734 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.449 -14.336 0.666 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -1.775 -13.453 -1.749 1.00 0.00 H new ATOM 731 N LEU A 52 -3.389 -6.606 0.799 1.00 0.00 N ATOM 732 CA LEU A 52 -3.915 -5.430 1.472 1.00 0.00 C ATOM 733 C LEU A 52 -4.935 -4.741 0.564 1.00 0.00 C ATOM 734 O LEU A 52 -4.819 -3.549 0.287 1.00 0.00 O ATOM 735 CB LEU A 52 -2.773 -4.516 1.921 1.00 0.00 C ATOM 736 CG LEU A 52 -1.874 -5.061 3.031 1.00 0.00 C ATOM 737 CD1 LEU A 52 -0.613 -4.207 3.184 1.00 0.00 C ATOM 738 CD2 LEU A 52 -2.644 -5.188 4.348 1.00 0.00 C ATOM 0 H LEU A 52 -2.530 -6.448 0.272 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.442 -5.715 2.383 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.151 -4.292 1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.201 -3.572 2.258 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.552 -6.063 2.749 1.00 0.00 H new ATOM 0 HD11 LEU A 52 0.009 -4.616 3.980 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.054 -4.212 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.894 -3.184 3.433 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.981 -5.578 5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -3.015 -4.208 4.649 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.485 -5.869 4.214 1.00 0.00 H new ATOM 749 N VAL A 53 -5.913 -5.522 0.128 1.00 0.00 N ATOM 750 CA VAL A 53 -6.953 -5.001 -0.744 1.00 0.00 C ATOM 751 C VAL A 53 -7.878 -4.089 0.064 1.00 0.00 C ATOM 752 O VAL A 53 -8.146 -4.350 1.236 1.00 0.00 O ATOM 753 CB VAL A 53 -7.694 -6.155 -1.422 1.00 0.00 C ATOM 754 CG1 VAL A 53 -6.751 -7.330 -1.689 1.00 0.00 C ATOM 755 CG2 VAL A 53 -8.899 -6.598 -0.589 1.00 0.00 C ATOM 0 H VAL A 53 -6.007 -6.510 0.362 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.518 -4.399 -1.542 1.00 0.00 H new ATOM 0 HB VAL A 53 -8.064 -5.797 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.303 -8.137 -2.171 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -5.940 -7.005 -2.341 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.338 -7.687 -0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -9.408 -7.419 -1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -8.561 -6.929 0.393 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -9.588 -5.761 -0.472 1.00 0.00 H new ATOM 765 N ASN A 54 -8.344 -3.038 -0.595 1.00 0.00 N ATOM 766 CA ASN A 54 -9.234 -2.086 0.046 1.00 0.00 C ATOM 767 C ASN A 54 -8.536 -1.486 1.270 1.00 0.00 C ATOM 768 O ASN A 54 -9.186 -0.903 2.135 1.00 0.00 O ATOM 769 CB ASN A 54 -10.519 -2.766 0.521 1.00 0.00 C ATOM 770 CG ASN A 54 -11.687 -2.444 -0.412 1.00 0.00 C ATOM 771 OD1 ASN A 54 -12.245 -1.359 -0.398 1.00 0.00 O ATOM 772 ND2 ASN A 54 -12.027 -3.444 -1.219 1.00 0.00 N ATOM 0 H ASN A 54 -8.121 -2.825 -1.567 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.483 -1.314 -0.682 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -10.369 -3.845 0.563 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.756 -2.437 1.533 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -12.797 -3.328 -1.878 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.518 -4.327 -1.179 1.00 0.00 H new ATOM 778 N CYS A 55 -7.222 -1.651 1.301 1.00 0.00 N ATOM 779 CA CYS A 55 -6.430 -1.133 2.404 1.00 0.00 C ATOM 780 C CYS A 55 -5.405 -0.148 1.838 1.00 0.00 C ATOM 781 O CYS A 55 -4.564 0.369 2.572 1.00 0.00 O ATOM 782 CB CYS A 55 -5.762 -2.258 3.198 1.00 0.00 C ATOM 783 SG CYS A 55 -7.036 -3.331 3.955 1.00 0.00 S ATOM 0 H CYS A 55 -6.686 -2.136 0.581 1.00 0.00 H new ATOM 0 HA CYS A 55 -7.079 -0.615 3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.122 -2.847 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.122 -1.837 3.973 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.711 -3.930 3.019 1.00 0.00 H new ATOM 788 N GLU A 56 -5.508 0.083 0.537 1.00 0.00 N ATOM 789 CA GLU A 56 -4.602 0.996 -0.136 1.00 0.00 C ATOM 790 C GLU A 56 -4.562 2.340 0.595 1.00 0.00 C ATOM 791 O GLU A 56 -3.517 2.984 0.662 1.00 0.00 O ATOM 792 CB GLU A 56 -4.997 1.181 -1.603 1.00 0.00 C ATOM 793 CG GLU A 56 -3.907 0.649 -2.536 1.00 0.00 C ATOM 794 CD GLU A 56 -4.459 0.409 -3.942 1.00 0.00 C ATOM 795 OE1 GLU A 56 -5.242 1.269 -4.400 1.00 0.00 O ATOM 796 OE2 GLU A 56 -4.085 -0.630 -4.528 1.00 0.00 O ATOM 0 H GLU A 56 -6.207 -0.348 -0.069 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.602 0.564 -0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.934 0.661 -1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.171 2.238 -1.806 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.083 1.361 -2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.503 -0.281 -2.136 1.00 0.00 H new ATOM 801 N GLU A 57 -5.715 2.723 1.124 1.00 0.00 N ATOM 802 CA GLU A 57 -5.826 3.978 1.847 1.00 0.00 C ATOM 803 C GLU A 57 -4.611 4.176 2.755 1.00 0.00 C ATOM 804 O GLU A 57 -3.850 5.126 2.582 1.00 0.00 O ATOM 805 CB GLU A 57 -7.127 4.035 2.651 1.00 0.00 C ATOM 806 CG GLU A 57 -7.425 5.463 3.111 1.00 0.00 C ATOM 807 CD GLU A 57 -8.548 6.086 2.277 1.00 0.00 C ATOM 808 OE1 GLU A 57 -9.653 5.502 2.289 1.00 0.00 O ATOM 809 OE2 GLU A 57 -8.274 7.129 1.646 1.00 0.00 O ATOM 0 H GLU A 57 -6.580 2.186 1.066 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.850 4.792 1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -7.952 3.666 2.041 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -7.052 3.378 3.518 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.709 5.458 4.163 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.524 6.071 3.027 1.00 0.00 H new ATOM 814 N TYR A 58 -4.468 3.264 3.705 1.00 0.00 N ATOM 815 CA TYR A 58 -3.358 3.327 4.641 1.00 0.00 C ATOM 816 C TYR A 58 -2.019 3.360 3.903 1.00 0.00 C ATOM 817 O TYR A 58 -1.191 4.236 4.149 1.00 0.00 O ATOM 818 CB TYR A 58 -3.436 2.046 5.475 1.00 0.00 C ATOM 819 CG TYR A 58 -4.822 1.766 6.058 1.00 0.00 C ATOM 820 CD1 TYR A 58 -5.399 2.667 6.930 1.00 0.00 C ATOM 821 CD2 TYR A 58 -5.497 0.613 5.713 1.00 0.00 C ATOM 822 CE1 TYR A 58 -6.703 2.405 7.480 1.00 0.00 C ATOM 823 CE2 TYR A 58 -6.801 0.350 6.263 1.00 0.00 C ATOM 824 CZ TYR A 58 -7.340 1.259 7.119 1.00 0.00 C ATOM 825 OH TYR A 58 -8.573 1.010 7.638 1.00 0.00 O ATOM 0 H TYR A 58 -5.102 2.478 3.847 1.00 0.00 H new ATOM 0 HA TYR A 58 -3.422 4.228 5.251 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -3.137 1.202 4.854 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.716 2.112 6.291 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -4.871 3.570 7.200 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.047 -0.092 5.030 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -7.165 3.102 8.163 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.339 -0.549 6.002 1.00 0.00 H new ATOM 0 HH TYR A 58 -8.908 0.157 7.291 1.00 0.00 H new ATOM 834 N ILE A 59 -1.846 2.394 3.013 1.00 0.00 N ATOM 835 CA ILE A 59 -0.621 2.302 2.237 1.00 0.00 C ATOM 836 C ILE A 59 -0.331 3.656 1.587 1.00 0.00 C ATOM 837 O ILE A 59 0.782 4.170 1.685 1.00 0.00 O ATOM 838 CB ILE A 59 -0.705 1.146 1.238 1.00 0.00 C ATOM 839 CG1 ILE A 59 -0.901 -0.189 1.960 1.00 0.00 C ATOM 840 CG2 ILE A 59 0.517 1.125 0.318 1.00 0.00 C ATOM 841 CD1 ILE A 59 -1.607 -1.202 1.056 1.00 0.00 C ATOM 0 H ILE A 59 -2.534 1.668 2.812 1.00 0.00 H new ATOM 0 HA ILE A 59 0.224 2.072 2.886 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.580 1.303 0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.066 -0.585 2.270 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.487 -0.034 2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.431 0.294 -0.382 1.00 0.00 H new ATOM 0 HG22 ILE A 59 0.571 2.062 -0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.420 1.004 0.916 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.734 -2.142 1.593 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.584 -0.814 0.768 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.007 -1.373 0.162 1.00 0.00 H new ATOM 852 N HIS A 60 -1.352 4.195 0.936 1.00 0.00 N ATOM 853 CA HIS A 60 -1.221 5.479 0.270 1.00 0.00 C ATOM 854 C HIS A 60 -0.733 6.529 1.270 1.00 0.00 C ATOM 855 O HIS A 60 0.209 7.268 0.991 1.00 0.00 O ATOM 856 CB HIS A 60 -2.532 5.875 -0.412 1.00 0.00 C ATOM 857 CG HIS A 60 -2.708 5.285 -1.792 1.00 0.00 C ATOM 858 ND1 HIS A 60 -3.129 4.050 -2.186 1.00 0.00 N flip ATOM 859 CD2 HIS A 60 -2.439 5.994 -2.950 1.00 0.00 C flip ATOM 860 CE1 HIS A 60 -3.117 4.006 -3.512 1.00 0.00 C flip ATOM 861 NE2 HIS A 60 -2.690 5.211 -3.987 1.00 0.00 N flip ATOM 0 H HIS A 60 -2.274 3.765 0.856 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.475 5.406 -0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.366 5.561 0.216 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -2.579 6.962 -0.484 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.085 7.013 -2.999 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.399 3.156 -4.116 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.583 5.464 -4.969 1.00 0.00 H new ATOM 868 N ASP A 61 -1.398 6.561 2.417 1.00 0.00 N ATOM 869 CA ASP A 61 -1.044 7.508 3.461 1.00 0.00 C ATOM 870 C ASP A 61 0.397 7.254 3.907 1.00 0.00 C ATOM 871 O ASP A 61 1.135 8.194 4.199 1.00 0.00 O ATOM 872 CB ASP A 61 -1.953 7.347 4.681 1.00 0.00 C ATOM 873 CG ASP A 61 -1.921 8.514 5.670 1.00 0.00 C ATOM 874 OD1 ASP A 61 -1.077 8.455 6.590 1.00 0.00 O ATOM 875 OD2 ASP A 61 -2.740 9.439 5.483 1.00 0.00 O ATOM 0 H ASP A 61 -2.179 5.946 2.646 1.00 0.00 H new ATOM 0 HA ASP A 61 -1.158 8.514 3.057 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -2.978 7.211 4.336 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.670 6.436 5.208 1.00 0.00 H new ATOM 879 N PHE A 62 0.754 5.978 3.947 1.00 0.00 N ATOM 880 CA PHE A 62 2.094 5.589 4.352 1.00 0.00 C ATOM 881 C PHE A 62 3.123 5.973 3.287 1.00 0.00 C ATOM 882 O PHE A 62 4.284 6.230 3.604 1.00 0.00 O ATOM 883 CB PHE A 62 2.088 4.068 4.514 1.00 0.00 C ATOM 884 CG PHE A 62 3.477 3.457 4.714 1.00 0.00 C ATOM 885 CD1 PHE A 62 4.221 3.092 3.636 1.00 0.00 C ATOM 886 CD2 PHE A 62 3.967 3.280 5.970 1.00 0.00 C ATOM 887 CE1 PHE A 62 5.509 2.527 3.822 1.00 0.00 C ATOM 888 CE2 PHE A 62 5.256 2.714 6.157 1.00 0.00 C ATOM 889 CZ PHE A 62 5.999 2.348 5.078 1.00 0.00 C ATOM 0 H PHE A 62 0.139 5.201 3.706 1.00 0.00 H new ATOM 0 HA PHE A 62 2.364 6.096 5.278 1.00 0.00 H new ATOM 0 HB2 PHE A 62 1.461 3.806 5.367 1.00 0.00 H new ATOM 0 HB3 PHE A 62 1.629 3.621 3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 62 3.832 3.232 2.638 1.00 0.00 H new ATOM 0 HD2 PHE A 62 3.376 3.570 6.826 1.00 0.00 H new ATOM 0 HE1 PHE A 62 6.101 2.239 2.966 1.00 0.00 H new ATOM 0 HE2 PHE A 62 5.646 2.574 7.154 1.00 0.00 H new ATOM 0 HZ PHE A 62 6.978 1.915 5.219 1.00 0.00 H new ATOM 898 N ASN A 63 2.660 6.000 2.045 1.00 0.00 N ATOM 899 CA ASN A 63 3.526 6.349 0.933 1.00 0.00 C ATOM 900 C ASN A 63 3.556 7.870 0.772 1.00 0.00 C ATOM 901 O ASN A 63 4.592 8.441 0.433 1.00 0.00 O ATOM 902 CB ASN A 63 3.010 5.745 -0.376 1.00 0.00 C ATOM 903 CG ASN A 63 3.779 4.471 -0.733 1.00 0.00 C ATOM 904 OD1 ASN A 63 4.924 4.504 -1.154 1.00 0.00 O ATOM 905 ND2 ASN A 63 3.088 3.351 -0.542 1.00 0.00 N ATOM 0 H ASN A 63 1.697 5.786 1.785 1.00 0.00 H new ATOM 0 HA ASN A 63 4.521 5.958 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.948 5.519 -0.282 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.111 6.473 -1.181 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.513 2.448 -0.751 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.133 3.395 -0.187 1.00 0.00 H new ATOM 911 N ARG A 64 2.409 8.482 1.022 1.00 0.00 N ATOM 912 CA ARG A 64 2.291 9.926 0.910 1.00 0.00 C ATOM 913 C ARG A 64 2.894 10.605 2.141 1.00 0.00 C ATOM 914 O ARG A 64 3.336 11.751 2.069 1.00 0.00 O ATOM 915 CB ARG A 64 0.828 10.350 0.767 1.00 0.00 C ATOM 916 CG ARG A 64 0.169 10.514 2.138 1.00 0.00 C ATOM 917 CD ARG A 64 0.274 11.959 2.628 1.00 0.00 C ATOM 918 NE ARG A 64 0.097 12.010 4.097 1.00 0.00 N ATOM 919 CZ ARG A 64 -1.082 11.856 4.716 1.00 0.00 C ATOM 920 NH1 ARG A 64 -2.193 11.640 3.998 1.00 0.00 N ATOM 921 NH2 ARG A 64 -1.150 11.917 6.053 1.00 0.00 N ATOM 0 H ARG A 64 1.552 8.005 1.302 1.00 0.00 H new ATOM 0 HA ARG A 64 2.835 10.235 0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 64 0.770 11.289 0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 64 0.285 9.605 0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.879 10.222 2.079 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.646 9.847 2.857 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.244 12.374 2.356 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.484 12.573 2.141 1.00 0.00 H new ATOM 0 HE ARG A 64 0.923 12.172 4.673 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -2.141 11.593 2.980 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -3.090 11.523 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -0.305 12.081 6.600 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -2.047 11.800 6.524 1.00 0.00 H new ATOM 932 N ARG A 65 2.892 9.870 3.244 1.00 0.00 N ATOM 933 CA ARG A 65 3.433 10.387 4.489 1.00 0.00 C ATOM 934 C ARG A 65 4.852 10.919 4.271 1.00 0.00 C ATOM 935 O ARG A 65 5.149 12.062 4.613 1.00 0.00 O ATOM 936 CB ARG A 65 3.462 9.304 5.569 1.00 0.00 C ATOM 937 CG ARG A 65 2.275 9.448 6.521 1.00 0.00 C ATOM 938 CD ARG A 65 2.424 10.691 7.401 1.00 0.00 C ATOM 939 NE ARG A 65 3.299 10.391 8.557 1.00 0.00 N ATOM 940 CZ ARG A 65 3.369 11.146 9.661 1.00 0.00 C ATOM 941 NH1 ARG A 65 2.618 12.250 9.768 1.00 0.00 N ATOM 942 NH2 ARG A 65 4.192 10.796 10.660 1.00 0.00 N ATOM 0 H ARG A 65 2.524 8.920 3.301 1.00 0.00 H new ATOM 0 HA ARG A 65 2.784 11.198 4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 65 3.441 8.319 5.102 1.00 0.00 H new ATOM 0 HB3 ARG A 65 4.394 9.371 6.131 1.00 0.00 H new ATOM 0 HG2 ARG A 65 1.350 9.513 5.947 1.00 0.00 H new ATOM 0 HG3 ARG A 65 2.199 8.561 7.149 1.00 0.00 H new ATOM 0 HD2 ARG A 65 2.845 11.511 6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 65 1.445 11.019 7.751 1.00 0.00 H new ATOM 0 HE ARG A 65 3.885 9.557 8.510 1.00 0.00 H new ATOM 0 HH11 ARG A 65 1.992 12.517 9.008 1.00 0.00 H new ATOM 0 HH12 ARG A 65 2.672 12.824 10.609 1.00 0.00 H new ATOM 0 HH21 ARG A 65 4.764 9.955 10.579 1.00 0.00 H new ATOM 0 HH22 ARG A 65 4.246 11.370 11.501 1.00 0.00 H new