USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 476 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 HIS : no HD1:sc= -2.63! C(o=-2.6!,f=-2.9!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.0145 X(o=-0.014,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -124:sc= -0.355 (180deg=-1.95!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.222) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot -154:sc= -4.6! USER MOD Single : A 76 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 225 N GLU A 13 -6.616 1.730 -6.231 1.00 0.00 N ATOM 226 CA GLU A 13 -5.872 1.287 -7.403 1.00 0.00 C ATOM 227 C GLU A 13 -4.475 0.820 -7.009 1.00 0.00 C ATOM 228 O GLU A 13 -3.690 1.587 -6.450 1.00 0.00 O ATOM 229 CB GLU A 13 -5.775 2.417 -8.429 1.00 0.00 C ATOM 230 CG GLU A 13 -6.839 2.348 -9.514 1.00 0.00 C ATOM 231 CD GLU A 13 -6.247 2.244 -10.906 1.00 0.00 C ATOM 232 OE1 GLU A 13 -5.193 2.866 -11.151 1.00 0.00 O ATOM 233 OE2 GLU A 13 -6.840 1.541 -11.752 1.00 0.00 O ATOM 0 HA GLU A 13 -6.406 0.448 -7.849 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -5.856 3.373 -7.912 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.790 2.389 -8.895 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.483 1.488 -9.332 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.469 3.236 -9.457 1.00 0.00 H new ATOM 240 N HIS A 14 -4.172 -0.441 -7.296 1.00 0.00 N ATOM 241 CA HIS A 14 -2.870 -1.004 -6.959 1.00 0.00 C ATOM 242 C HIS A 14 -1.968 -1.079 -8.186 1.00 0.00 C ATOM 243 O HIS A 14 -2.264 -1.791 -9.145 1.00 0.00 O ATOM 244 CB HIS A 14 -3.027 -2.401 -6.350 1.00 0.00 C ATOM 245 CG HIS A 14 -4.269 -2.568 -5.528 1.00 0.00 C ATOM 246 ND1 HIS A 14 -5.330 -3.357 -5.920 1.00 0.00 N ATOM 247 CD2 HIS A 14 -4.613 -2.047 -4.327 1.00 0.00 C ATOM 248 CE1 HIS A 14 -6.274 -3.312 -4.997 1.00 0.00 C ATOM 249 NE2 HIS A 14 -5.863 -2.524 -4.020 1.00 0.00 N ATOM 0 H HIS A 14 -4.807 -1.091 -7.759 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.406 -0.344 -6.226 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.032 -3.138 -7.153 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.159 -2.615 -5.727 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.015 -1.380 -3.723 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.220 -3.831 -5.035 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.389 -2.305 -3.174 1.00 0.00 H new ATOM 258 N VAL A 15 -0.859 -0.350 -8.140 1.00 0.00 N ATOM 259 CA VAL A 15 0.106 -0.352 -9.232 1.00 0.00 C ATOM 260 C VAL A 15 1.433 -0.932 -8.761 1.00 0.00 C ATOM 261 O VAL A 15 1.795 -0.792 -7.596 1.00 0.00 O ATOM 262 CB VAL A 15 0.350 1.067 -9.785 1.00 0.00 C ATOM 263 CG1 VAL A 15 1.000 0.998 -11.159 1.00 0.00 C ATOM 264 CG2 VAL A 15 -0.948 1.865 -9.840 1.00 0.00 C ATOM 0 H VAL A 15 -0.606 0.251 -7.356 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.312 -0.967 -10.029 1.00 0.00 H new ATOM 0 HB VAL A 15 1.030 1.583 -9.107 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.165 2.008 -11.535 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.955 0.478 -11.084 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.346 0.459 -11.844 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.746 2.861 -10.234 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.661 1.356 -10.489 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.366 1.949 -8.837 1.00 0.00 H new ATOM 274 N ILE A 16 2.149 -1.597 -9.659 1.00 0.00 N ATOM 275 CA ILE A 16 3.435 -2.187 -9.305 1.00 0.00 C ATOM 276 C ILE A 16 4.589 -1.311 -9.778 1.00 0.00 C ATOM 277 O ILE A 16 4.766 -1.081 -10.974 1.00 0.00 O ATOM 278 CB ILE A 16 3.594 -3.614 -9.871 1.00 0.00 C ATOM 279 CG1 ILE A 16 2.527 -4.530 -9.271 1.00 0.00 C ATOM 280 CG2 ILE A 16 4.988 -4.160 -9.579 1.00 0.00 C ATOM 281 CD1 ILE A 16 2.712 -5.990 -9.618 1.00 0.00 C ATOM 0 H ILE A 16 1.866 -1.741 -10.628 1.00 0.00 H new ATOM 0 HA ILE A 16 3.460 -2.252 -8.217 1.00 0.00 H new ATOM 0 HB ILE A 16 3.465 -3.577 -10.953 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.535 -4.420 -8.187 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.546 -4.205 -9.617 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.077 -5.167 -9.987 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.736 -3.514 -10.040 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.149 -4.190 -8.501 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.918 -6.577 -9.157 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.674 -6.114 -10.700 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.678 -6.333 -9.247 1.00 0.00 H new ATOM 293 N LEU A 17 5.380 -0.846 -8.821 1.00 0.00 N ATOM 294 CA LEU A 17 6.517 0.010 -9.107 1.00 0.00 C ATOM 295 C LEU A 17 7.827 -0.747 -8.992 1.00 0.00 C ATOM 296 O LEU A 17 7.958 -1.661 -8.179 1.00 0.00 O ATOM 297 CB LEU A 17 6.542 1.169 -8.124 1.00 0.00 C ATOM 298 CG LEU A 17 5.634 2.335 -8.490 1.00 0.00 C ATOM 299 CD1 LEU A 17 4.694 2.649 -7.347 1.00 0.00 C ATOM 300 CD2 LEU A 17 6.466 3.551 -8.852 1.00 0.00 C ATOM 0 H LEU A 17 5.251 -1.052 -7.830 1.00 0.00 H new ATOM 0 HA LEU A 17 6.410 0.372 -10.129 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.256 0.799 -7.140 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.565 1.535 -8.042 1.00 0.00 H new ATOM 0 HG LEU A 17 5.035 2.057 -9.357 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.051 3.485 -7.624 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.080 1.775 -7.130 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.273 2.914 -6.462 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.806 4.379 -9.112 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.086 3.834 -8.001 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.105 3.315 -9.703 1.00 0.00 H new ATOM 312 N ASN A 18 8.813 -0.330 -9.773 1.00 0.00 N ATOM 313 CA ASN A 18 10.137 -0.912 -9.675 1.00 0.00 C ATOM 314 C ASN A 18 10.864 -0.286 -8.497 1.00 0.00 C ATOM 315 O ASN A 18 10.671 0.893 -8.198 1.00 0.00 O ATOM 316 CB ASN A 18 10.928 -0.700 -10.966 1.00 0.00 C ATOM 317 CG ASN A 18 10.139 -1.086 -12.201 1.00 0.00 C ATOM 318 OD1 ASN A 18 9.973 -2.269 -12.501 1.00 0.00 O ATOM 319 ND2 ASN A 18 9.650 -0.088 -12.927 1.00 0.00 N ATOM 0 H ASN A 18 8.720 0.404 -10.475 1.00 0.00 H new ATOM 0 HA ASN A 18 10.044 -1.987 -9.521 1.00 0.00 H new ATOM 0 HB2 ASN A 18 11.223 0.347 -11.040 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.845 -1.287 -10.927 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.112 -0.287 -13.771 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.812 0.878 -12.641 1.00 0.00 H new ATOM 326 N GLU A 19 11.673 -1.075 -7.807 1.00 0.00 N ATOM 327 CA GLU A 19 12.383 -0.590 -6.630 1.00 0.00 C ATOM 328 C GLU A 19 13.021 0.773 -6.888 1.00 0.00 C ATOM 329 O GLU A 19 13.127 1.594 -5.981 1.00 0.00 O ATOM 330 CB GLU A 19 13.450 -1.598 -6.200 1.00 0.00 C ATOM 331 CG GLU A 19 13.723 -1.594 -4.706 1.00 0.00 C ATOM 332 CD GLU A 19 15.112 -2.100 -4.366 1.00 0.00 C ATOM 333 OE1 GLU A 19 15.337 -3.325 -4.458 1.00 0.00 O ATOM 334 OE2 GLU A 19 15.975 -1.271 -4.010 1.00 0.00 O ATOM 0 H GLU A 19 11.855 -2.051 -8.039 1.00 0.00 H new ATOM 0 HA GLU A 19 11.656 -0.475 -5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.136 -2.597 -6.501 1.00 0.00 H new ATOM 0 HB3 GLU A 19 14.377 -1.382 -6.731 1.00 0.00 H new ATOM 0 HG2 GLU A 19 13.605 -0.581 -4.321 1.00 0.00 H new ATOM 0 HG3 GLU A 19 12.981 -2.214 -4.203 1.00 0.00 H new ATOM 341 N SER A 20 13.402 1.023 -8.138 1.00 0.00 N ATOM 342 CA SER A 20 14.010 2.297 -8.506 1.00 0.00 C ATOM 343 C SER A 20 12.965 3.409 -8.545 1.00 0.00 C ATOM 344 O SER A 20 13.107 4.432 -7.870 1.00 0.00 O ATOM 345 CB SER A 20 14.698 2.182 -9.868 1.00 0.00 C ATOM 346 OG SER A 20 14.928 3.461 -10.432 1.00 0.00 O ATOM 0 H SER A 20 13.301 0.363 -8.909 1.00 0.00 H new ATOM 0 HA SER A 20 14.753 2.548 -7.749 1.00 0.00 H new ATOM 0 HB2 SER A 20 15.645 1.654 -9.757 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.080 1.589 -10.542 1.00 0.00 H new ATOM 0 HG SER A 20 15.370 3.361 -11.301 1.00 0.00 H new ATOM 352 N GLU A 21 11.898 3.190 -9.308 1.00 0.00 N ATOM 353 CA GLU A 21 10.827 4.166 -9.411 1.00 0.00 C ATOM 354 C GLU A 21 10.202 4.415 -8.052 1.00 0.00 C ATOM 355 O GLU A 21 10.034 5.553 -7.627 1.00 0.00 O ATOM 356 CB GLU A 21 9.746 3.672 -10.368 1.00 0.00 C ATOM 357 CG GLU A 21 9.064 4.772 -11.171 1.00 0.00 C ATOM 358 CD GLU A 21 9.021 6.115 -10.463 1.00 0.00 C ATOM 359 OE1 GLU A 21 10.061 6.805 -10.444 1.00 0.00 O ATOM 360 OE2 GLU A 21 7.951 6.473 -9.929 1.00 0.00 O ATOM 0 H GLU A 21 11.755 2.345 -9.862 1.00 0.00 H new ATOM 0 HA GLU A 21 11.255 5.094 -9.790 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.190 2.956 -11.060 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.990 3.135 -9.796 1.00 0.00 H new ATOM 0 HG2 GLU A 21 9.584 4.890 -12.122 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.045 4.461 -11.402 1.00 0.00 H new ATOM 367 N ALA A 22 9.838 3.335 -7.384 1.00 0.00 N ATOM 368 CA ALA A 22 9.227 3.433 -6.074 1.00 0.00 C ATOM 369 C ALA A 22 10.206 4.019 -5.068 1.00 0.00 C ATOM 370 O ALA A 22 9.805 4.644 -4.087 1.00 0.00 O ATOM 371 CB ALA A 22 8.729 2.070 -5.622 1.00 0.00 C ATOM 0 H ALA A 22 9.955 2.382 -7.728 1.00 0.00 H new ATOM 0 HA ALA A 22 8.371 4.105 -6.137 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.272 2.158 -4.636 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.990 1.699 -6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.567 1.374 -5.573 1.00 0.00 H new ATOM 377 N LYS A 23 11.496 3.823 -5.323 1.00 0.00 N ATOM 378 CA LYS A 23 12.524 4.348 -4.439 1.00 0.00 C ATOM 379 C LYS A 23 12.405 5.860 -4.317 1.00 0.00 C ATOM 380 O LYS A 23 12.308 6.389 -3.210 1.00 0.00 O ATOM 381 CB LYS A 23 13.920 3.966 -4.936 1.00 0.00 C ATOM 382 CG LYS A 23 14.568 2.858 -4.121 1.00 0.00 C ATOM 383 CD LYS A 23 15.552 2.049 -4.951 1.00 0.00 C ATOM 384 CE LYS A 23 16.845 1.794 -4.193 1.00 0.00 C ATOM 385 NZ LYS A 23 17.966 1.442 -5.107 1.00 0.00 N ATOM 0 H LYS A 23 11.850 3.308 -6.129 1.00 0.00 H new ATOM 0 HA LYS A 23 12.377 3.905 -3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.853 3.650 -5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 23 14.560 4.848 -4.911 1.00 0.00 H new ATOM 0 HG2 LYS A 23 15.085 3.291 -3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 23 13.796 2.197 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 23 15.099 1.098 -5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 23 15.771 2.580 -5.877 1.00 0.00 H new ATOM 0 HE2 LYS A 23 17.110 2.682 -3.619 1.00 0.00 H new ATOM 0 HE3 LYS A 23 16.693 0.986 -3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 18.829 1.276 -4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 17.725 0.580 -5.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 18.129 2.224 -5.773 1.00 0.00 H new ATOM 399 N ARG A 24 12.391 6.559 -5.450 1.00 0.00 N ATOM 400 CA ARG A 24 12.244 8.008 -5.415 1.00 0.00 C ATOM 401 C ARG A 24 10.897 8.380 -4.836 1.00 0.00 C ATOM 402 O ARG A 24 10.795 9.293 -4.038 1.00 0.00 O ATOM 403 CB ARG A 24 12.381 8.642 -6.802 1.00 0.00 C ATOM 404 CG ARG A 24 11.191 8.444 -7.700 1.00 0.00 C ATOM 405 CD ARG A 24 11.366 9.166 -9.022 1.00 0.00 C ATOM 406 NE ARG A 24 10.123 9.228 -9.784 1.00 0.00 N ATOM 407 CZ ARG A 24 9.161 10.115 -9.553 1.00 0.00 C ATOM 408 NH1 ARG A 24 9.300 11.010 -8.584 1.00 0.00 N ATOM 409 NH2 ARG A 24 8.058 10.108 -10.290 1.00 0.00 N ATOM 0 H ARG A 24 12.478 6.155 -6.383 1.00 0.00 H new ATOM 0 HA ARG A 24 13.048 8.392 -4.787 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.556 9.711 -6.683 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.262 8.227 -7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.045 7.379 -7.882 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.293 8.808 -7.201 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.728 10.177 -8.837 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.128 8.658 -9.613 1.00 0.00 H new ATOM 0 HE ARG A 24 9.985 8.553 -10.536 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.146 11.018 -8.015 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.561 11.690 -8.408 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.947 9.421 -11.036 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.321 10.790 -10.111 1.00 0.00 H new ATOM 423 N VAL A 25 9.862 7.694 -5.287 1.00 0.00 N ATOM 424 CA VAL A 25 8.512 7.988 -4.843 1.00 0.00 C ATOM 425 C VAL A 25 8.416 7.929 -3.324 1.00 0.00 C ATOM 426 O VAL A 25 8.023 8.898 -2.678 1.00 0.00 O ATOM 427 CB VAL A 25 7.496 7.001 -5.448 1.00 0.00 C ATOM 428 CG1 VAL A 25 6.075 7.486 -5.210 1.00 0.00 C ATOM 429 CG2 VAL A 25 7.750 6.789 -6.939 1.00 0.00 C ATOM 0 H VAL A 25 9.931 6.930 -5.960 1.00 0.00 H new ATOM 0 HA VAL A 25 8.275 8.996 -5.184 1.00 0.00 H new ATOM 0 HB VAL A 25 7.623 6.041 -4.949 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.371 6.776 -5.644 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.893 7.568 -4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.941 8.462 -5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.017 6.087 -7.337 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.662 7.741 -7.462 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.753 6.387 -7.084 1.00 0.00 H new ATOM 439 N LEU A 26 8.820 6.799 -2.759 1.00 0.00 N ATOM 440 CA LEU A 26 8.792 6.616 -1.317 1.00 0.00 C ATOM 441 C LEU A 26 9.491 7.772 -0.610 1.00 0.00 C ATOM 442 O LEU A 26 8.926 8.398 0.286 1.00 0.00 O ATOM 443 CB LEU A 26 9.453 5.291 -0.943 1.00 0.00 C ATOM 444 CG LEU A 26 8.557 4.330 -0.166 1.00 0.00 C ATOM 445 CD1 LEU A 26 8.952 2.890 -0.434 1.00 0.00 C ATOM 446 CD2 LEU A 26 8.627 4.634 1.316 1.00 0.00 C ATOM 0 H LEU A 26 9.171 5.995 -3.280 1.00 0.00 H new ATOM 0 HA LEU A 26 7.751 6.597 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 26 9.788 4.797 -1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 26 10.342 5.499 -0.348 1.00 0.00 H new ATOM 0 HG LEU A 26 7.529 4.467 -0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.300 2.223 0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.854 2.678 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.986 2.733 -0.126 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.984 3.942 1.860 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.655 4.523 1.662 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.293 5.656 1.494 1.00 0.00 H new ATOM 458 N LYS A 27 10.723 8.053 -1.023 1.00 0.00 N ATOM 459 CA LYS A 27 11.491 9.147 -0.440 1.00 0.00 C ATOM 460 C LYS A 27 10.867 10.487 -0.813 1.00 0.00 C ATOM 461 O LYS A 27 10.892 11.441 -0.036 1.00 0.00 O ATOM 462 CB LYS A 27 12.943 9.093 -0.916 1.00 0.00 C ATOM 463 CG LYS A 27 13.575 7.715 -0.791 1.00 0.00 C ATOM 464 CD LYS A 27 14.041 7.442 0.629 1.00 0.00 C ATOM 465 CE LYS A 27 14.990 6.255 0.686 1.00 0.00 C ATOM 466 NZ LYS A 27 16.408 6.685 0.823 1.00 0.00 N ATOM 0 H LYS A 27 11.210 7.539 -1.758 1.00 0.00 H new ATOM 0 HA LYS A 27 11.475 9.041 0.645 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.987 9.410 -1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.532 9.807 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.854 6.955 -1.091 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.421 7.639 -1.474 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.539 8.327 1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.177 7.250 1.266 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.722 5.616 1.527 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.878 5.657 -0.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.023 5.847 0.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.672 7.274 0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.521 7.235 1.699 1.00 0.00 H new ATOM 480 N GLU A 28 10.298 10.532 -2.008 1.00 0.00 N ATOM 481 CA GLU A 28 9.635 11.722 -2.516 1.00 0.00 C ATOM 482 C GLU A 28 8.414 12.037 -1.665 1.00 0.00 C ATOM 483 O GLU A 28 8.134 13.194 -1.350 1.00 0.00 O ATOM 484 CB GLU A 28 9.217 11.489 -3.973 1.00 0.00 C ATOM 485 CG GLU A 28 10.336 11.716 -4.978 1.00 0.00 C ATOM 486 CD GLU A 28 10.083 12.910 -5.876 1.00 0.00 C ATOM 487 OE1 GLU A 28 9.051 12.917 -6.580 1.00 0.00 O ATOM 488 OE2 GLU A 28 10.917 13.840 -5.876 1.00 0.00 O ATOM 0 H GLU A 28 10.283 9.742 -2.654 1.00 0.00 H new ATOM 0 HA GLU A 28 10.321 12.568 -2.470 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.850 10.468 -4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.386 12.152 -4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.275 11.861 -4.443 1.00 0.00 H new ATOM 0 HG3 GLU A 28 10.454 10.823 -5.592 1.00 0.00 H new ATOM 495 N LEU A 29 7.709 10.982 -1.277 1.00 0.00 N ATOM 496 CA LEU A 29 6.527 11.099 -0.434 1.00 0.00 C ATOM 497 C LEU A 29 6.895 11.484 1.001 1.00 0.00 C ATOM 498 O LEU A 29 6.014 11.741 1.822 1.00 0.00 O ATOM 499 CB LEU A 29 5.779 9.776 -0.429 1.00 0.00 C ATOM 500 CG LEU A 29 4.760 9.619 -1.557 1.00 0.00 C ATOM 501 CD1 LEU A 29 5.459 9.599 -2.907 1.00 0.00 C ATOM 502 CD2 LEU A 29 3.944 8.357 -1.357 1.00 0.00 C ATOM 0 H LEU A 29 7.940 10.023 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 29 5.895 11.888 -0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.503 8.964 -0.495 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.265 9.668 0.526 1.00 0.00 H new ATOM 0 HG LEU A 29 4.083 10.473 -1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 29 4.718 9.487 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.003 10.533 -3.049 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.158 8.763 -2.943 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.222 8.258 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.607 7.492 -1.354 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.415 8.413 -0.405 1.00 0.00 H new ATOM 514 N ASP A 30 8.199 11.511 1.298 1.00 0.00 N ATOM 515 CA ASP A 30 8.699 11.838 2.636 1.00 0.00 C ATOM 516 C ASP A 30 8.712 10.598 3.523 1.00 0.00 C ATOM 517 O ASP A 30 8.300 10.642 4.682 1.00 0.00 O ATOM 518 CB ASP A 30 7.868 12.947 3.289 1.00 0.00 C ATOM 519 CG ASP A 30 8.592 13.611 4.444 1.00 0.00 C ATOM 520 OD1 ASP A 30 8.844 12.927 5.459 1.00 0.00 O ATOM 521 OD2 ASP A 30 8.906 14.814 4.335 1.00 0.00 O ATOM 0 H ASP A 30 8.934 11.308 0.620 1.00 0.00 H new ATOM 0 HA ASP A 30 9.720 12.203 2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.619 13.699 2.540 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.927 12.529 3.646 1.00 0.00 H new ATOM 526 N ALA A 31 9.200 9.493 2.966 1.00 0.00 N ATOM 527 CA ALA A 31 9.285 8.234 3.696 1.00 0.00 C ATOM 528 C ALA A 31 10.185 7.244 2.971 1.00 0.00 C ATOM 529 O ALA A 31 10.553 7.452 1.817 1.00 0.00 O ATOM 530 CB ALA A 31 7.900 7.631 3.885 1.00 0.00 C ATOM 0 H ALA A 31 9.544 9.445 2.007 1.00 0.00 H new ATOM 0 HA ALA A 31 9.717 8.444 4.674 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.984 6.692 4.432 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.275 8.324 4.448 1.00 0.00 H new ATOM 0 HB3 ALA A 31 7.448 7.445 2.911 1.00 0.00 H new ATOM 536 N HIS A 32 10.518 6.154 3.648 1.00 0.00 N ATOM 537 CA HIS A 32 11.350 5.117 3.059 1.00 0.00 C ATOM 538 C HIS A 32 10.708 3.753 3.264 1.00 0.00 C ATOM 539 O HIS A 32 9.935 3.557 4.202 1.00 0.00 O ATOM 540 CB HIS A 32 12.756 5.135 3.656 1.00 0.00 C ATOM 541 CG HIS A 32 13.206 6.484 4.128 1.00 0.00 C ATOM 542 ND1 HIS A 32 12.515 7.222 5.066 1.00 0.00 N ATOM 543 CD2 HIS A 32 14.285 7.229 3.787 1.00 0.00 C ATOM 544 CE1 HIS A 32 13.147 8.362 5.282 1.00 0.00 C ATOM 545 NE2 HIS A 32 14.225 8.389 4.519 1.00 0.00 N ATOM 0 H HIS A 32 10.224 5.966 4.606 1.00 0.00 H new ATOM 0 HA HIS A 32 11.435 5.314 1.990 1.00 0.00 H new ATOM 0 HB2 HIS A 32 12.792 4.439 4.494 1.00 0.00 H new ATOM 0 HB3 HIS A 32 13.461 4.770 2.909 1.00 0.00 H new ATOM 0 HD2 HIS A 32 15.049 6.961 3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.836 9.138 5.965 1.00 0.00 H new ATOM 0 HE2 HIS A 32 14.904 9.149 4.480 1.00 0.00 H new ATOM 554 N PRO A 33 10.972 2.805 2.355 1.00 0.00 N ATOM 555 CA PRO A 33 10.396 1.465 2.430 1.00 0.00 C ATOM 556 C PRO A 33 10.597 0.833 3.802 1.00 0.00 C ATOM 557 O PRO A 33 9.703 0.170 4.326 1.00 0.00 O ATOM 558 CB PRO A 33 11.140 0.681 1.341 1.00 0.00 C ATOM 559 CG PRO A 33 12.305 1.531 0.961 1.00 0.00 C ATOM 560 CD PRO A 33 11.869 2.945 1.205 1.00 0.00 C ATOM 0 HA PRO A 33 9.316 1.474 2.281 1.00 0.00 H new ATOM 0 HB2 PRO A 33 11.468 -0.290 1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 33 10.495 0.494 0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 33 13.183 1.283 1.558 1.00 0.00 H new ATOM 0 HG3 PRO A 33 12.577 1.379 -0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 33 12.713 3.598 1.426 1.00 0.00 H new ATOM 0 HD3 PRO A 33 11.357 3.367 0.340 1.00 0.00 H new ATOM 568 N GLU A 34 11.758 1.079 4.399 1.00 0.00 N ATOM 569 CA GLU A 34 12.048 0.558 5.734 1.00 0.00 C ATOM 570 C GLU A 34 11.000 1.043 6.722 1.00 0.00 C ATOM 571 O GLU A 34 10.566 0.304 7.606 1.00 0.00 O ATOM 572 CB GLU A 34 13.431 0.997 6.229 1.00 0.00 C ATOM 573 CG GLU A 34 13.925 2.311 5.649 1.00 0.00 C ATOM 574 CD GLU A 34 15.164 2.831 6.351 1.00 0.00 C ATOM 575 OE1 GLU A 34 15.966 2.003 6.830 1.00 0.00 O ATOM 576 OE2 GLU A 34 15.330 4.067 6.423 1.00 0.00 O ATOM 0 H GLU A 34 12.509 1.631 3.986 1.00 0.00 H new ATOM 0 HA GLU A 34 12.032 -0.530 5.666 1.00 0.00 H new ATOM 0 HB2 GLU A 34 13.403 1.083 7.315 1.00 0.00 H new ATOM 0 HB3 GLU A 34 14.152 0.216 5.990 1.00 0.00 H new ATOM 0 HG2 GLU A 34 14.142 2.177 4.589 1.00 0.00 H new ATOM 0 HG3 GLU A 34 13.132 3.056 5.720 1.00 0.00 H new ATOM 583 N GLN A 35 10.604 2.297 6.560 1.00 0.00 N ATOM 584 CA GLN A 35 9.612 2.906 7.429 1.00 0.00 C ATOM 585 C GLN A 35 8.208 2.500 7.006 1.00 0.00 C ATOM 586 O GLN A 35 7.310 2.362 7.836 1.00 0.00 O ATOM 587 CB GLN A 35 9.762 4.424 7.392 1.00 0.00 C ATOM 588 CG GLN A 35 11.064 4.918 7.999 1.00 0.00 C ATOM 589 CD GLN A 35 10.872 5.547 9.365 1.00 0.00 C ATOM 590 OE1 GLN A 35 11.104 6.741 9.551 1.00 0.00 O ATOM 591 NE2 GLN A 35 10.446 4.741 10.332 1.00 0.00 N ATOM 0 H GLN A 35 10.958 2.915 5.830 1.00 0.00 H new ATOM 0 HA GLN A 35 9.772 2.556 8.449 1.00 0.00 H new ATOM 0 HB2 GLN A 35 9.701 4.762 6.358 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.926 4.877 7.925 1.00 0.00 H new ATOM 0 HG2 GLN A 35 11.761 4.084 8.082 1.00 0.00 H new ATOM 0 HG3 GLN A 35 11.519 5.647 7.329 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.266 3.757 10.133 1.00 0.00 H new ATOM 0 HE22 GLN A 35 10.299 5.107 11.273 1.00 0.00 H new ATOM 600 N LEU A 36 8.036 2.290 5.709 1.00 0.00 N ATOM 601 CA LEU A 36 6.754 1.861 5.165 1.00 0.00 C ATOM 602 C LEU A 36 6.538 0.375 5.432 1.00 0.00 C ATOM 603 O LEU A 36 7.494 -0.372 5.639 1.00 0.00 O ATOM 604 CB LEU A 36 6.689 2.144 3.660 1.00 0.00 C ATOM 605 CG LEU A 36 5.562 3.072 3.215 1.00 0.00 C ATOM 606 CD1 LEU A 36 5.458 4.250 4.153 1.00 0.00 C ATOM 607 CD2 LEU A 36 5.784 3.543 1.788 1.00 0.00 C ATOM 0 H LEU A 36 8.770 2.410 5.011 1.00 0.00 H new ATOM 0 HA LEU A 36 5.962 2.425 5.658 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.639 2.579 3.348 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.584 1.195 3.134 1.00 0.00 H new ATOM 0 HG LEU A 36 4.624 2.517 3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.651 4.905 3.826 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.250 3.894 5.162 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.398 4.802 4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.969 4.203 1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.729 4.083 1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.814 2.681 1.121 1.00 0.00 H new ATOM 619 N PRO A 37 5.272 -0.069 5.462 1.00 0.00 N ATOM 620 CA PRO A 37 4.945 -1.470 5.707 1.00 0.00 C ATOM 621 C PRO A 37 5.483 -2.386 4.619 1.00 0.00 C ATOM 622 O PRO A 37 5.504 -2.025 3.443 1.00 0.00 O ATOM 623 CB PRO A 37 3.418 -1.521 5.704 1.00 0.00 C ATOM 624 CG PRO A 37 2.941 -0.109 5.702 1.00 0.00 C ATOM 625 CD PRO A 37 4.078 0.750 5.224 1.00 0.00 C ATOM 0 HA PRO A 37 5.390 -1.812 6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.051 -2.055 4.827 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.047 -2.053 6.580 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.075 0.003 5.049 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.627 0.191 6.702 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.971 1.001 4.169 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.124 1.691 5.773 1.00 0.00 H new ATOM 633 N LYS A 38 5.885 -3.584 5.015 1.00 0.00 N ATOM 634 CA LYS A 38 6.353 -4.577 4.064 1.00 0.00 C ATOM 635 C LYS A 38 5.486 -5.821 4.151 1.00 0.00 C ATOM 636 O LYS A 38 5.347 -6.420 5.216 1.00 0.00 O ATOM 637 CB LYS A 38 7.817 -4.935 4.331 1.00 0.00 C ATOM 638 CG LYS A 38 8.682 -3.733 4.671 1.00 0.00 C ATOM 639 CD LYS A 38 9.166 -3.024 3.417 1.00 0.00 C ATOM 640 CE LYS A 38 10.648 -3.263 3.178 1.00 0.00 C ATOM 641 NZ LYS A 38 11.495 -2.311 3.948 1.00 0.00 N ATOM 0 H LYS A 38 5.896 -3.891 5.988 1.00 0.00 H new ATOM 0 HA LYS A 38 6.281 -4.159 3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.864 -5.650 5.152 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.228 -5.431 3.452 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.114 -3.037 5.288 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.539 -4.056 5.262 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.596 -3.375 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.979 -1.954 3.508 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.901 -4.285 3.461 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.865 -3.164 2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.126 -1.803 3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.887 -1.628 4.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.064 -2.836 4.642 1.00 0.00 H new ATOM 655 N ILE A 39 4.901 -6.201 3.026 1.00 0.00 N ATOM 656 CA ILE A 39 4.032 -7.360 2.984 1.00 0.00 C ATOM 657 C ILE A 39 4.721 -8.528 2.295 1.00 0.00 C ATOM 658 O ILE A 39 5.112 -8.444 1.131 1.00 0.00 O ATOM 659 CB ILE A 39 2.692 -7.040 2.319 1.00 0.00 C ATOM 660 CG1 ILE A 39 2.208 -5.651 2.743 1.00 0.00 C ATOM 661 CG2 ILE A 39 1.671 -8.088 2.701 1.00 0.00 C ATOM 662 CD1 ILE A 39 2.238 -5.437 4.242 1.00 0.00 C ATOM 0 H ILE A 39 5.014 -5.723 2.132 1.00 0.00 H new ATOM 0 HA ILE A 39 3.820 -7.649 4.013 1.00 0.00 H new ATOM 0 HB ILE A 39 2.822 -7.046 1.237 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.829 -4.895 2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.190 -5.503 2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.718 -7.857 2.226 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.014 -9.068 2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.544 -8.095 3.784 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.883 -4.433 4.473 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.594 -6.171 4.727 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.259 -5.553 4.606 1.00 0.00 H new ATOM 674 N LYS A 40 4.935 -9.588 3.064 1.00 0.00 N ATOM 675 CA LYS A 40 5.643 -10.767 2.586 1.00 0.00 C ATOM 676 C LYS A 40 5.009 -11.339 1.328 1.00 0.00 C ATOM 677 O LYS A 40 3.798 -11.243 1.129 1.00 0.00 O ATOM 678 CB LYS A 40 5.677 -11.834 3.681 1.00 0.00 C ATOM 679 CG LYS A 40 6.060 -11.293 5.049 1.00 0.00 C ATOM 680 CD LYS A 40 7.436 -11.781 5.473 1.00 0.00 C ATOM 681 CE LYS A 40 7.355 -12.698 6.682 1.00 0.00 C ATOM 682 NZ LYS A 40 7.552 -11.956 7.958 1.00 0.00 N ATOM 0 H LYS A 40 4.624 -9.654 4.033 1.00 0.00 H new ATOM 0 HA LYS A 40 6.659 -10.462 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.696 -12.305 3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.385 -12.612 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.050 -10.203 5.027 1.00 0.00 H new ATOM 0 HG3 LYS A 40 5.319 -11.604 5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 40 7.906 -12.311 4.645 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.070 -10.926 5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.384 -13.194 6.697 1.00 0.00 H new ATOM 0 HE3 LYS A 40 8.111 -13.479 6.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.489 -12.618 8.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.488 -11.504 7.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 6.816 -11.227 8.053 1.00 0.00 H new ATOM 696 N THR A 41 5.837 -11.949 0.486 1.00 0.00 N ATOM 697 CA THR A 41 5.357 -12.564 -0.742 1.00 0.00 C ATOM 698 C THR A 41 4.412 -13.723 -0.428 1.00 0.00 C ATOM 699 O THR A 41 3.611 -14.129 -1.269 1.00 0.00 O ATOM 700 CB THR A 41 6.531 -13.044 -1.597 1.00 0.00 C ATOM 701 OG1 THR A 41 7.323 -13.979 -0.884 1.00 0.00 O ATOM 702 CG2 THR A 41 7.437 -11.921 -2.049 1.00 0.00 C ATOM 0 H THR A 41 6.843 -12.030 0.633 1.00 0.00 H new ATOM 0 HA THR A 41 4.804 -11.814 -1.308 1.00 0.00 H new ATOM 0 HB THR A 41 6.081 -13.502 -2.478 1.00 0.00 H new ATOM 0 HG1 THR A 41 8.067 -14.275 -1.449 1.00 0.00 H new ATOM 0 HG21 THR A 41 8.249 -12.329 -2.651 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.865 -11.210 -2.645 1.00 0.00 H new ATOM 0 HG23 THR A 41 7.851 -11.414 -1.177 1.00 0.00 H new ATOM 710 N THR A 42 4.497 -14.246 0.794 1.00 0.00 N ATOM 711 CA THR A 42 3.603 -15.313 1.224 1.00 0.00 C ATOM 712 C THR A 42 2.197 -14.755 1.402 1.00 0.00 C ATOM 713 O THR A 42 1.204 -15.436 1.143 1.00 0.00 O ATOM 714 CB THR A 42 4.097 -15.936 2.531 1.00 0.00 C ATOM 715 OG1 THR A 42 4.940 -15.035 3.228 1.00 0.00 O ATOM 716 CG2 THR A 42 4.863 -17.225 2.330 1.00 0.00 C ATOM 0 H THR A 42 5.172 -13.949 1.498 1.00 0.00 H new ATOM 0 HA THR A 42 3.588 -16.092 0.462 1.00 0.00 H new ATOM 0 HB THR A 42 3.197 -16.157 3.104 1.00 0.00 H new ATOM 0 HG1 THR A 42 5.244 -15.450 4.062 1.00 0.00 H new ATOM 0 HG21 THR A 42 5.184 -17.612 3.297 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.221 -17.957 1.841 1.00 0.00 H new ATOM 0 HG23 THR A 42 5.737 -17.035 1.707 1.00 0.00 H new ATOM 724 N ASP A 43 2.131 -13.491 1.811 1.00 0.00 N ATOM 725 CA ASP A 43 0.862 -12.797 1.983 1.00 0.00 C ATOM 726 C ASP A 43 0.244 -12.501 0.625 1.00 0.00 C ATOM 727 O ASP A 43 0.950 -12.388 -0.378 1.00 0.00 O ATOM 728 CB ASP A 43 1.076 -11.510 2.803 1.00 0.00 C ATOM 729 CG ASP A 43 -0.014 -10.466 2.656 1.00 0.00 C ATOM 730 OD1 ASP A 43 -0.053 -9.788 1.617 1.00 0.00 O ATOM 731 OD2 ASP A 43 -0.831 -10.329 3.591 1.00 0.00 O ATOM 0 H ASP A 43 2.950 -12.924 2.031 1.00 0.00 H new ATOM 0 HA ASP A 43 0.168 -13.433 2.533 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.161 -11.778 3.856 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.027 -11.064 2.510 1.00 0.00 H new ATOM 736 N PRO A 44 -1.091 -12.405 0.567 1.00 0.00 N ATOM 737 CA PRO A 44 -1.819 -12.138 -0.679 1.00 0.00 C ATOM 738 C PRO A 44 -1.237 -10.967 -1.459 1.00 0.00 C ATOM 739 O PRO A 44 -1.439 -10.855 -2.668 1.00 0.00 O ATOM 740 CB PRO A 44 -3.249 -11.831 -0.216 1.00 0.00 C ATOM 741 CG PRO A 44 -3.166 -11.684 1.267 1.00 0.00 C ATOM 742 CD PRO A 44 -2.005 -12.529 1.708 1.00 0.00 C ATOM 0 HA PRO A 44 -1.761 -12.983 -1.365 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.624 -10.919 -0.680 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.932 -12.634 -0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.017 -10.641 1.547 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.090 -12.013 1.743 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.558 -12.160 2.631 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.297 -13.564 1.887 1.00 0.00 H new ATOM 750 N VAL A 45 -0.429 -10.154 -0.789 1.00 0.00 N ATOM 751 CA VAL A 45 0.193 -9.008 -1.422 1.00 0.00 C ATOM 752 C VAL A 45 0.885 -9.428 -2.717 1.00 0.00 C ATOM 753 O VAL A 45 0.735 -8.782 -3.754 1.00 0.00 O ATOM 754 CB VAL A 45 1.234 -8.337 -0.490 1.00 0.00 C ATOM 755 CG1 VAL A 45 2.427 -9.255 -0.260 1.00 0.00 C ATOM 756 CG2 VAL A 45 1.688 -7.003 -1.065 1.00 0.00 C ATOM 0 H VAL A 45 -0.191 -10.272 0.196 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.597 -8.289 -1.638 1.00 0.00 H new ATOM 0 HB VAL A 45 0.757 -8.152 0.473 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.144 -8.762 0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.089 -10.182 0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 45 2.904 -9.478 -1.215 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.418 -6.548 -0.396 1.00 0.00 H new ATOM 0 HG22 VAL A 45 2.142 -7.164 -2.043 1.00 0.00 H new ATOM 0 HG23 VAL A 45 0.829 -6.340 -1.169 1.00 0.00 H new ATOM 766 N ALA A 46 1.643 -10.516 -2.642 1.00 0.00 N ATOM 767 CA ALA A 46 2.331 -11.051 -3.806 1.00 0.00 C ATOM 768 C ALA A 46 1.338 -11.695 -4.763 1.00 0.00 C ATOM 769 O ALA A 46 1.349 -11.423 -5.963 1.00 0.00 O ATOM 770 CB ALA A 46 3.387 -12.054 -3.378 1.00 0.00 C ATOM 0 H ALA A 46 1.796 -11.045 -1.783 1.00 0.00 H new ATOM 0 HA ALA A 46 2.824 -10.230 -4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.894 -12.447 -4.259 1.00 0.00 H new ATOM 0 HB2 ALA A 46 4.113 -11.564 -2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.913 -12.873 -2.837 1.00 0.00 H new ATOM 776 N LYS A 47 0.470 -12.546 -4.218 1.00 0.00 N ATOM 777 CA LYS A 47 -0.553 -13.207 -5.018 1.00 0.00 C ATOM 778 C LYS A 47 -1.326 -12.177 -5.828 1.00 0.00 C ATOM 779 O LYS A 47 -1.748 -12.439 -6.955 1.00 0.00 O ATOM 780 CB LYS A 47 -1.508 -13.995 -4.117 1.00 0.00 C ATOM 781 CG LYS A 47 -0.830 -15.121 -3.352 1.00 0.00 C ATOM 782 CD LYS A 47 -1.839 -15.978 -2.606 1.00 0.00 C ATOM 783 CE LYS A 47 -1.329 -16.366 -1.228 1.00 0.00 C ATOM 784 NZ LYS A 47 -2.210 -17.371 -0.572 1.00 0.00 N ATOM 0 H LYS A 47 0.457 -12.792 -3.228 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.067 -13.903 -5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.971 -13.311 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.309 -14.412 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.265 -15.744 -4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.115 -14.702 -2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.778 -15.434 -2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.051 -16.878 -3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.320 -16.769 -1.315 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.264 -15.476 -0.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.827 -17.609 0.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.167 -16.977 -0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.252 -18.230 -1.157 1.00 0.00 H new ATOM 798 N ALA A 48 -1.480 -10.990 -5.251 1.00 0.00 N ATOM 799 CA ALA A 48 -2.150 -9.895 -5.923 1.00 0.00 C ATOM 800 C ALA A 48 -1.197 -9.217 -6.897 1.00 0.00 C ATOM 801 O ALA A 48 -0.005 -9.088 -6.624 1.00 0.00 O ATOM 802 CB ALA A 48 -2.682 -8.890 -4.914 1.00 0.00 C ATOM 0 H ALA A 48 -1.146 -10.766 -4.314 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.996 -10.297 -6.481 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -3.181 -8.076 -5.440 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.392 -9.382 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.855 -8.490 -4.328 1.00 0.00 H new ATOM 808 N ILE A 49 -1.724 -8.823 -8.048 1.00 0.00 N ATOM 809 CA ILE A 49 -0.924 -8.170 -9.084 1.00 0.00 C ATOM 810 C ILE A 49 0.409 -8.887 -9.312 1.00 0.00 C ATOM 811 O ILE A 49 1.372 -8.286 -9.779 1.00 0.00 O ATOM 812 CB ILE A 49 -0.659 -6.685 -8.747 1.00 0.00 C ATOM 813 CG1 ILE A 49 0.112 -6.551 -7.431 1.00 0.00 C ATOM 814 CG2 ILE A 49 -1.970 -5.919 -8.670 1.00 0.00 C ATOM 815 CD1 ILE A 49 0.493 -5.126 -7.098 1.00 0.00 C ATOM 0 H ILE A 49 -2.707 -8.943 -8.292 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.509 -8.224 -10.002 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.049 -6.260 -9.544 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.495 -6.955 -6.621 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.016 -7.157 -7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.768 -4.875 -8.432 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.484 -5.980 -9.629 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.600 -6.353 -7.893 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.036 -5.106 -6.153 1.00 0.00 H new ATOM 0 HD12 ILE A 49 1.126 -4.724 -7.889 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.408 -4.519 -7.011 1.00 0.00 H new ATOM 827 N GLY A 50 0.454 -10.181 -8.998 1.00 0.00 N ATOM 828 CA GLY A 50 1.665 -10.962 -9.200 1.00 0.00 C ATOM 829 C GLY A 50 2.928 -10.232 -8.783 1.00 0.00 C ATOM 830 O GLY A 50 3.910 -10.204 -9.526 1.00 0.00 O ATOM 0 H GLY A 50 -0.329 -10.704 -8.606 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.588 -11.891 -8.635 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.742 -11.234 -10.253 1.00 0.00 H new ATOM 834 N ALA A 51 2.912 -9.648 -7.589 1.00 0.00 N ATOM 835 CA ALA A 51 4.074 -8.920 -7.084 1.00 0.00 C ATOM 836 C ALA A 51 5.184 -9.871 -6.664 1.00 0.00 C ATOM 837 O ALA A 51 4.976 -10.769 -5.847 1.00 0.00 O ATOM 838 CB ALA A 51 3.692 -8.027 -5.915 1.00 0.00 C ATOM 0 H ALA A 51 2.113 -9.663 -6.955 1.00 0.00 H new ATOM 0 HA ALA A 51 4.443 -8.296 -7.898 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.575 -7.497 -5.558 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.942 -7.306 -6.238 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.285 -8.637 -5.109 1.00 0.00 H new ATOM 844 N LYS A 52 6.375 -9.635 -7.194 1.00 0.00 N ATOM 845 CA LYS A 52 7.527 -10.459 -6.886 1.00 0.00 C ATOM 846 C LYS A 52 8.335 -9.877 -5.740 1.00 0.00 C ATOM 847 O LYS A 52 8.178 -8.710 -5.379 1.00 0.00 O ATOM 848 CB LYS A 52 8.405 -10.583 -8.120 1.00 0.00 C ATOM 849 CG LYS A 52 8.063 -11.778 -8.979 1.00 0.00 C ATOM 850 CD LYS A 52 8.272 -13.085 -8.231 1.00 0.00 C ATOM 851 CE LYS A 52 8.950 -14.128 -9.105 1.00 0.00 C ATOM 852 NZ LYS A 52 8.690 -15.512 -8.623 1.00 0.00 N ATOM 0 H LYS A 52 6.566 -8.873 -7.844 1.00 0.00 H new ATOM 0 HA LYS A 52 7.171 -11.443 -6.581 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.311 -9.676 -8.717 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.448 -10.654 -7.810 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.025 -11.707 -9.305 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.681 -11.770 -9.877 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.878 -12.904 -7.343 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.310 -13.466 -7.888 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.595 -14.028 -10.131 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.024 -13.945 -9.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.170 -16.193 -9.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.052 -15.616 -7.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.666 -15.696 -8.632 1.00 0.00 H new ATOM 866 N ARG A 53 9.179 -10.712 -5.153 1.00 0.00 N ATOM 867 CA ARG A 53 10.021 -10.291 -4.043 1.00 0.00 C ATOM 868 C ARG A 53 10.893 -9.105 -4.437 1.00 0.00 C ATOM 869 O ARG A 53 11.827 -9.244 -5.227 1.00 0.00 O ATOM 870 CB ARG A 53 10.896 -11.453 -3.577 1.00 0.00 C ATOM 871 CG ARG A 53 11.202 -11.422 -2.090 1.00 0.00 C ATOM 872 CD ARG A 53 12.090 -10.244 -1.732 1.00 0.00 C ATOM 873 NE ARG A 53 13.091 -10.599 -0.730 1.00 0.00 N ATOM 874 CZ ARG A 53 14.062 -11.480 -0.941 1.00 0.00 C ATOM 875 NH1 ARG A 53 14.163 -12.092 -2.114 1.00 0.00 N ATOM 876 NH2 ARG A 53 14.933 -11.751 0.021 1.00 0.00 N ATOM 0 H ARG A 53 9.299 -11.687 -5.427 1.00 0.00 H new ATOM 0 HA ARG A 53 9.373 -9.980 -3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.398 -12.392 -3.818 1.00 0.00 H new ATOM 0 HB3 ARG A 53 11.833 -11.438 -4.133 1.00 0.00 H new ATOM 0 HG2 ARG A 53 10.271 -11.362 -1.527 1.00 0.00 H new ATOM 0 HG3 ARG A 53 11.692 -12.351 -1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 53 12.589 -9.880 -2.630 1.00 0.00 H new ATOM 0 HD3 ARG A 53 11.474 -9.427 -1.356 1.00 0.00 H new ATOM 0 HE ARG A 53 13.042 -10.145 0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 53 13.494 -11.886 -2.856 1.00 0.00 H new ATOM 0 HH12 ARG A 53 14.910 -12.768 -2.274 1.00 0.00 H new ATOM 0 HH21 ARG A 53 14.858 -11.283 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 53 15.679 -12.428 -0.142 1.00 0.00 H new ATOM 890 N GLY A 54 10.579 -7.939 -3.885 1.00 0.00 N ATOM 891 CA GLY A 54 11.336 -6.741 -4.195 1.00 0.00 C ATOM 892 C GLY A 54 10.546 -5.750 -5.028 1.00 0.00 C ATOM 893 O GLY A 54 11.116 -4.826 -5.610 1.00 0.00 O ATOM 0 H GLY A 54 9.812 -7.802 -3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.648 -6.262 -3.267 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.244 -7.018 -4.731 1.00 0.00 H new ATOM 897 N ASP A 55 9.229 -5.935 -5.086 1.00 0.00 N ATOM 898 CA ASP A 55 8.366 -5.058 -5.859 1.00 0.00 C ATOM 899 C ASP A 55 7.502 -4.196 -4.945 1.00 0.00 C ATOM 900 O ASP A 55 6.796 -4.712 -4.080 1.00 0.00 O ATOM 901 CB ASP A 55 7.470 -5.891 -6.776 1.00 0.00 C ATOM 902 CG ASP A 55 7.939 -5.873 -8.218 1.00 0.00 C ATOM 903 OD1 ASP A 55 9.087 -5.448 -8.462 1.00 0.00 O ATOM 904 OD2 ASP A 55 7.157 -6.282 -9.101 1.00 0.00 O ATOM 0 H ASP A 55 8.739 -6.688 -4.604 1.00 0.00 H new ATOM 0 HA ASP A 55 8.996 -4.401 -6.458 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.446 -6.920 -6.418 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.450 -5.511 -6.724 1.00 0.00 H new ATOM 909 N ILE A 56 7.540 -2.886 -5.157 1.00 0.00 N ATOM 910 CA ILE A 56 6.734 -1.971 -4.365 1.00 0.00 C ATOM 911 C ILE A 56 5.440 -1.640 -5.098 1.00 0.00 C ATOM 912 O ILE A 56 5.433 -1.459 -6.316 1.00 0.00 O ATOM 913 CB ILE A 56 7.497 -0.669 -4.034 1.00 0.00 C ATOM 914 CG1 ILE A 56 8.725 -0.992 -3.187 1.00 0.00 C ATOM 915 CG2 ILE A 56 6.596 0.323 -3.304 1.00 0.00 C ATOM 916 CD1 ILE A 56 10.031 -0.874 -3.943 1.00 0.00 C ATOM 0 H ILE A 56 8.118 -2.437 -5.868 1.00 0.00 H new ATOM 0 HA ILE A 56 6.503 -2.470 -3.424 1.00 0.00 H new ATOM 0 HB ILE A 56 7.816 -0.208 -4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 56 8.750 -0.321 -2.328 1.00 0.00 H new ATOM 0 HG13 ILE A 56 8.631 -2.006 -2.797 1.00 0.00 H new ATOM 0 HG21 ILE A 56 7.158 1.230 -3.083 1.00 0.00 H new ATOM 0 HG22 ILE A 56 5.741 0.570 -3.934 1.00 0.00 H new ATOM 0 HG23 ILE A 56 6.244 -0.122 -2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 56 10.860 -1.118 -3.278 1.00 0.00 H new ATOM 0 HD12 ILE A 56 10.027 -1.565 -4.786 1.00 0.00 H new ATOM 0 HD13 ILE A 56 10.148 0.146 -4.310 1.00 0.00 H new ATOM 928 N VAL A 57 4.346 -1.584 -4.352 1.00 0.00 N ATOM 929 CA VAL A 57 3.044 -1.313 -4.938 1.00 0.00 C ATOM 930 C VAL A 57 2.573 0.098 -4.620 1.00 0.00 C ATOM 931 O VAL A 57 2.782 0.604 -3.517 1.00 0.00 O ATOM 932 CB VAL A 57 1.988 -2.315 -4.444 1.00 0.00 C ATOM 933 CG1 VAL A 57 1.812 -2.200 -2.939 1.00 0.00 C ATOM 934 CG2 VAL A 57 0.668 -2.094 -5.167 1.00 0.00 C ATOM 0 H VAL A 57 4.335 -1.723 -3.342 1.00 0.00 H new ATOM 0 HA VAL A 57 3.160 -1.416 -6.017 1.00 0.00 H new ATOM 0 HB VAL A 57 2.331 -3.325 -4.668 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.061 -2.916 -2.605 1.00 0.00 H new ATOM 0 HG12 VAL A 57 2.760 -2.411 -2.445 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.488 -1.190 -2.687 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.069 -2.811 -4.806 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.313 -1.081 -4.975 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.813 -2.231 -6.239 1.00 0.00 H new ATOM 944 N LYS A 58 1.938 0.730 -5.600 1.00 0.00 N ATOM 945 CA LYS A 58 1.435 2.083 -5.438 1.00 0.00 C ATOM 946 C LYS A 58 -0.082 2.061 -5.251 1.00 0.00 C ATOM 947 O LYS A 58 -0.828 1.646 -6.138 1.00 0.00 O ATOM 948 CB LYS A 58 1.870 2.944 -6.649 1.00 0.00 C ATOM 949 CG LYS A 58 0.780 3.765 -7.329 1.00 0.00 C ATOM 950 CD LYS A 58 0.327 4.933 -6.473 1.00 0.00 C ATOM 951 CE LYS A 58 1.223 6.150 -6.654 1.00 0.00 C ATOM 952 NZ LYS A 58 0.513 7.263 -7.342 1.00 0.00 N ATOM 0 H LYS A 58 1.760 0.322 -6.518 1.00 0.00 H new ATOM 0 HA LYS A 58 1.859 2.536 -4.542 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.654 3.626 -6.319 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.315 2.284 -7.394 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.150 4.138 -8.284 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.074 3.123 -7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.699 5.196 -6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.326 4.636 -5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.575 6.490 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.104 5.870 -7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.206 7.965 -7.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.015 6.888 -8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.148 7.715 -6.679 1.00 0.00 H new ATOM 966 N ILE A 59 -0.524 2.494 -4.077 1.00 0.00 N ATOM 967 CA ILE A 59 -1.943 2.553 -3.765 1.00 0.00 C ATOM 968 C ILE A 59 -2.367 3.994 -3.537 1.00 0.00 C ATOM 969 O ILE A 59 -1.661 4.753 -2.877 1.00 0.00 O ATOM 970 CB ILE A 59 -2.285 1.726 -2.512 1.00 0.00 C ATOM 971 CG1 ILE A 59 -1.747 0.301 -2.649 1.00 0.00 C ATOM 972 CG2 ILE A 59 -3.788 1.709 -2.283 1.00 0.00 C ATOM 973 CD1 ILE A 59 -0.466 0.061 -1.878 1.00 0.00 C ATOM 0 H ILE A 59 0.085 2.811 -3.323 1.00 0.00 H new ATOM 0 HA ILE A 59 -2.481 2.133 -4.615 1.00 0.00 H new ATOM 0 HB ILE A 59 -1.809 2.191 -1.649 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.506 -0.400 -2.303 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -1.572 0.087 -3.703 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -4.014 1.120 -1.394 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -4.146 2.729 -2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -4.283 1.265 -3.147 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.143 -0.970 -2.021 1.00 0.00 H new ATOM 0 HD12 ILE A 59 0.308 0.738 -2.240 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.640 0.243 -0.817 1.00 0.00 H new ATOM 985 N ILE A 60 -3.504 4.377 -4.100 1.00 0.00 N ATOM 986 CA ILE A 60 -3.997 5.740 -3.953 1.00 0.00 C ATOM 987 C ILE A 60 -5.393 5.756 -3.345 1.00 0.00 C ATOM 988 O ILE A 60 -6.285 5.032 -3.786 1.00 0.00 O ATOM 989 CB ILE A 60 -4.027 6.479 -5.304 1.00 0.00 C ATOM 990 CG1 ILE A 60 -2.737 6.208 -6.083 1.00 0.00 C ATOM 991 CG2 ILE A 60 -4.220 7.973 -5.090 1.00 0.00 C ATOM 992 CD1 ILE A 60 -2.975 5.607 -7.451 1.00 0.00 C ATOM 0 H ILE A 60 -4.100 3.767 -4.660 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.307 6.254 -3.285 1.00 0.00 H new ATOM 0 HB ILE A 60 -4.869 6.107 -5.887 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -2.187 7.142 -6.196 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.106 5.534 -5.503 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -4.239 8.479 -6.055 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -5.162 8.147 -4.570 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -3.398 8.364 -4.491 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -2.019 5.441 -7.947 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -3.498 4.657 -7.345 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.580 6.290 -8.048 1.00 0.00 H new ATOM 1149 N VAL A 70 -1.730 8.370 -0.749 1.00 0.00 N ATOM 1150 CA VAL A 70 -1.005 7.253 -1.344 1.00 0.00 C ATOM 1151 C VAL A 70 -0.095 6.558 -0.331 1.00 0.00 C ATOM 1152 O VAL A 70 0.570 7.208 0.475 1.00 0.00 O ATOM 1153 CB VAL A 70 -0.163 7.711 -2.554 1.00 0.00 C ATOM 1154 CG1 VAL A 70 0.607 6.543 -3.154 1.00 0.00 C ATOM 1155 CG2 VAL A 70 -1.049 8.363 -3.605 1.00 0.00 C ATOM 0 HA VAL A 70 -1.759 6.541 -1.680 1.00 0.00 H new ATOM 0 HB VAL A 70 0.559 8.449 -2.204 1.00 0.00 H new ATOM 0 HG11 VAL A 70 1.192 6.892 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 70 1.275 6.123 -2.402 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -0.094 5.777 -3.485 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -0.438 8.679 -4.450 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.797 7.647 -3.946 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -1.548 9.231 -3.173 1.00 0.00 H new ATOM 1165 N THR A 71 -0.071 5.227 -0.390 1.00 0.00 N ATOM 1166 CA THR A 71 0.764 4.426 0.502 1.00 0.00 C ATOM 1167 C THR A 71 1.467 3.314 -0.275 1.00 0.00 C ATOM 1168 O THR A 71 0.831 2.573 -1.024 1.00 0.00 O ATOM 1169 CB THR A 71 -0.085 3.821 1.622 1.00 0.00 C ATOM 1170 OG1 THR A 71 0.739 3.258 2.628 1.00 0.00 O ATOM 1171 CG2 THR A 71 -1.028 2.740 1.142 1.00 0.00 C ATOM 0 H THR A 71 -0.623 4.679 -1.050 1.00 0.00 H new ATOM 0 HA THR A 71 1.519 5.078 0.941 1.00 0.00 H new ATOM 0 HB THR A 71 -0.677 4.648 2.014 1.00 0.00 H new ATOM 0 HG1 THR A 71 0.178 2.878 3.336 1.00 0.00 H new ATOM 0 HG21 THR A 71 -1.599 2.354 1.986 1.00 0.00 H new ATOM 0 HG22 THR A 71 -1.711 3.156 0.401 1.00 0.00 H new ATOM 0 HG23 THR A 71 -0.454 1.930 0.692 1.00 0.00 H new ATOM 1179 N TYR A 72 2.785 3.213 -0.108 1.00 0.00 N ATOM 1180 CA TYR A 72 3.569 2.202 -0.816 1.00 0.00 C ATOM 1181 C TYR A 72 3.948 1.040 0.096 1.00 0.00 C ATOM 1182 O TYR A 72 4.156 1.215 1.297 1.00 0.00 O ATOM 1183 CB TYR A 72 4.836 2.821 -1.415 1.00 0.00 C ATOM 1184 CG TYR A 72 4.604 3.590 -2.699 1.00 0.00 C ATOM 1185 CD1 TYR A 72 3.338 4.047 -3.049 1.00 0.00 C ATOM 1186 CD2 TYR A 72 5.659 3.862 -3.559 1.00 0.00 C ATOM 1187 CE1 TYR A 72 3.133 4.748 -4.221 1.00 0.00 C ATOM 1188 CE2 TYR A 72 5.460 4.568 -4.728 1.00 0.00 C ATOM 1189 CZ TYR A 72 4.196 5.003 -5.058 1.00 0.00 C ATOM 1190 OH TYR A 72 3.997 5.699 -6.227 1.00 0.00 O ATOM 0 H TYR A 72 3.330 3.816 0.508 1.00 0.00 H new ATOM 0 HA TYR A 72 2.942 1.814 -1.619 1.00 0.00 H new ATOM 0 HB2 TYR A 72 5.283 3.490 -0.680 1.00 0.00 H new ATOM 0 HB3 TYR A 72 5.559 2.028 -1.605 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.502 3.851 -2.394 1.00 0.00 H new ATOM 0 HD2 TYR A 72 6.651 3.516 -3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 72 2.143 5.095 -4.480 1.00 0.00 H new ATOM 0 HE2 TYR A 72 6.293 4.779 -5.382 1.00 0.00 H new ATOM 0 HH TYR A 72 4.689 5.453 -6.876 1.00 0.00 H new ATOM 1200 N ARG A 73 4.037 -0.149 -0.492 1.00 0.00 N ATOM 1201 CA ARG A 73 4.432 -1.347 0.237 1.00 0.00 C ATOM 1202 C ARG A 73 5.402 -2.167 -0.604 1.00 0.00 C ATOM 1203 O ARG A 73 5.132 -2.449 -1.770 1.00 0.00 O ATOM 1204 CB ARG A 73 3.208 -2.194 0.598 1.00 0.00 C ATOM 1205 CG ARG A 73 2.058 -1.396 1.192 1.00 0.00 C ATOM 1206 CD ARG A 73 2.100 -1.398 2.712 1.00 0.00 C ATOM 1207 NE ARG A 73 0.802 -1.069 3.293 1.00 0.00 N ATOM 1208 CZ ARG A 73 -0.221 -1.917 3.334 1.00 0.00 C ATOM 1209 NH1 ARG A 73 -0.095 -3.137 2.831 1.00 0.00 N ATOM 1210 NH2 ARG A 73 -1.371 -1.544 3.879 1.00 0.00 N ATOM 0 H ARG A 73 3.839 -0.308 -1.480 1.00 0.00 H new ATOM 0 HA ARG A 73 4.923 -1.043 1.161 1.00 0.00 H new ATOM 0 HB2 ARG A 73 2.857 -2.707 -0.297 1.00 0.00 H new ATOM 0 HB3 ARG A 73 3.508 -2.964 1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 73 2.101 -0.370 0.828 1.00 0.00 H new ATOM 0 HG3 ARG A 73 1.111 -1.815 0.853 1.00 0.00 H new ATOM 0 HD2 ARG A 73 2.418 -2.379 3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 73 2.844 -0.679 3.056 1.00 0.00 H new ATOM 0 HE ARG A 73 0.673 -0.138 3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 73 0.788 -3.427 2.411 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -0.881 -3.786 2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -1.471 -0.606 4.267 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -2.156 -2.195 3.910 1.00 0.00 H new ATOM 1224 N LEU A 74 6.522 -2.558 -0.008 1.00 0.00 N ATOM 1225 CA LEU A 74 7.546 -3.316 -0.722 1.00 0.00 C ATOM 1226 C LEU A 74 7.407 -4.810 -0.453 1.00 0.00 C ATOM 1227 O LEU A 74 7.443 -5.252 0.696 1.00 0.00 O ATOM 1228 CB LEU A 74 8.940 -2.834 -0.296 1.00 0.00 C ATOM 1229 CG LEU A 74 10.116 -3.197 -1.224 1.00 0.00 C ATOM 1230 CD1 LEU A 74 11.394 -3.357 -0.413 1.00 0.00 C ATOM 1231 CD2 LEU A 74 9.838 -4.463 -2.024 1.00 0.00 C ATOM 0 H LEU A 74 6.746 -2.363 0.968 1.00 0.00 H new ATOM 0 HA LEU A 74 7.415 -3.149 -1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 74 8.908 -1.749 -0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 74 9.151 -3.239 0.694 1.00 0.00 H new ATOM 0 HG LEU A 74 10.239 -2.380 -1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 74 12.218 -3.613 -1.079 1.00 0.00 H new ATOM 0 HD12 LEU A 74 11.619 -2.422 0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 74 11.261 -4.151 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 74 10.692 -4.683 -2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 74 9.673 -5.296 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 74 8.950 -4.317 -2.639 1.00 0.00 H new ATOM 1243 N VAL A 75 7.249 -5.584 -1.524 1.00 0.00 N ATOM 1244 CA VAL A 75 7.108 -7.031 -1.407 1.00 0.00 C ATOM 1245 C VAL A 75 8.422 -7.668 -0.956 1.00 0.00 C ATOM 1246 O VAL A 75 9.434 -7.594 -1.654 1.00 0.00 O ATOM 1247 CB VAL A 75 6.645 -7.657 -2.744 1.00 0.00 C ATOM 1248 CG1 VAL A 75 6.643 -9.179 -2.677 1.00 0.00 C ATOM 1249 CG2 VAL A 75 5.269 -7.138 -3.109 1.00 0.00 C ATOM 0 H VAL A 75 7.216 -5.233 -2.481 1.00 0.00 H new ATOM 0 HA VAL A 75 6.345 -7.229 -0.654 1.00 0.00 H new ATOM 0 HB VAL A 75 7.354 -7.364 -3.519 1.00 0.00 H new ATOM 0 HG11 VAL A 75 6.313 -9.585 -3.633 1.00 0.00 H new ATOM 0 HG12 VAL A 75 7.650 -9.535 -2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 75 5.965 -9.508 -1.890 1.00 0.00 H new ATOM 0 HG21 VAL A 75 4.950 -7.583 -4.051 1.00 0.00 H new ATOM 0 HG22 VAL A 75 4.560 -7.403 -2.324 1.00 0.00 H new ATOM 0 HG23 VAL A 75 5.305 -6.054 -3.214 1.00 0.00 H new ATOM 1259 N GLN A 76 8.392 -8.284 0.220 1.00 0.00 N ATOM 1260 CA GLN A 76 9.574 -8.926 0.786 1.00 0.00 C ATOM 1261 C GLN A 76 9.371 -10.432 0.909 1.00 0.00 C ATOM 1262 O GLN A 76 8.240 -10.914 0.955 1.00 0.00 O ATOM 1263 CB GLN A 76 9.895 -8.332 2.160 1.00 0.00 C ATOM 1264 CG GLN A 76 11.337 -8.548 2.591 1.00 0.00 C ATOM 1265 CD GLN A 76 12.067 -7.248 2.866 1.00 0.00 C ATOM 1266 OE1 GLN A 76 12.440 -6.961 4.003 1.00 0.00 O ATOM 1267 NE2 GLN A 76 12.281 -6.457 1.820 1.00 0.00 N ATOM 0 H GLN A 76 7.558 -8.353 0.803 1.00 0.00 H new ATOM 0 HA GLN A 76 10.411 -8.744 0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 76 9.685 -7.262 2.143 1.00 0.00 H new ATOM 0 HB3 GLN A 76 9.232 -8.775 2.903 1.00 0.00 H new ATOM 0 HG2 GLN A 76 11.355 -9.167 3.488 1.00 0.00 H new ATOM 0 HG3 GLN A 76 11.866 -9.099 1.813 1.00 0.00 H new ATOM 0 HE21 GLN A 76 11.954 -6.735 0.895 1.00 0.00 H new ATOM 0 HE22 GLN A 76 12.772 -5.572 1.942 1.00 0.00 H new ATOM 1276 N ASP A 77 10.470 -11.176 0.928 1.00 0.00 N ATOM 1277 CA ASP A 77 10.403 -12.628 1.046 1.00 0.00 C ATOM 1278 C ASP A 77 9.790 -13.037 2.381 1.00 0.00 C ATOM 1279 O ASP A 77 10.459 -12.856 3.420 1.00 0.00 O ATOM 1280 CB ASP A 77 11.800 -13.240 0.907 1.00 0.00 C ATOM 1281 CG ASP A 77 12.766 -12.725 1.957 1.00 0.00 C ATOM 1282 OD1 ASP A 77 12.824 -11.493 2.156 1.00 0.00 O ATOM 1283 OD2 ASP A 77 13.465 -13.553 2.577 1.00 0.00 O ATOM 1284 OXT ASP A 77 8.646 -13.536 2.376 1.00 0.00 O ATOM 0 H ASP A 77 11.416 -10.800 0.863 1.00 0.00 H new ATOM 0 HA ASP A 77 9.768 -13.002 0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 77 11.728 -14.325 0.985 1.00 0.00 H new ATOM 0 HB3 ASP A 77 12.194 -13.018 -0.085 1.00 0.00 H new