USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 359 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ -159:sc= 0.993 (180deg=0.885) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.154) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 140:sc= -0.898 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot -53:sc= 0.796 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc=-0.00995 X(o=-0.01,f=-0.14) USER MOD Single : A 37 LYS NZ :NH3+ -156:sc= -0.172 (180deg=-0.778) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0503 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.455 USER MOD Single : A 46 LYS NZ :NH3+ -169:sc= -0.0325 (180deg=-0.12) USER MOD Single : A 50 LYS NZ :NH3+ -178:sc= -1.05 (180deg=-1.06) USER MOD Single : A 51 THR OG1 : rot -110:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.212 8.808 3.330 1.00 0.00 N ATOM 146 CA LEU A 9 3.540 7.500 2.775 1.00 0.00 C ATOM 147 C LEU A 9 4.082 6.611 3.875 1.00 0.00 C ATOM 148 O LEU A 9 3.687 5.455 4.019 1.00 0.00 O ATOM 149 CB LEU A 9 4.565 7.622 1.645 1.00 0.00 C ATOM 150 CG LEU A 9 3.979 7.958 0.273 1.00 0.00 C ATOM 151 CD1 LEU A 9 2.866 6.988 -0.088 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.470 9.392 0.249 1.00 0.00 C ATOM 0 HA LEU A 9 2.634 7.060 2.359 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.288 8.392 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.113 6.683 1.569 1.00 0.00 H new ATOM 0 HG LEU A 9 4.769 7.860 -0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.463 7.245 -1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.262 5.973 -0.113 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.074 7.050 0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.056 9.615 -0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.695 9.516 1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.294 10.074 0.459 1.00 0.00 H new ATOM 164 N LYS A 10 4.984 7.184 4.663 1.00 0.00 N ATOM 165 CA LYS A 10 5.595 6.489 5.782 1.00 0.00 C ATOM 166 C LYS A 10 4.543 5.723 6.573 1.00 0.00 C ATOM 167 O LYS A 10 4.792 4.621 7.064 1.00 0.00 O ATOM 168 CB LYS A 10 6.289 7.515 6.681 1.00 0.00 C ATOM 169 CG LYS A 10 7.763 7.227 6.904 1.00 0.00 C ATOM 170 CD LYS A 10 8.094 7.132 8.383 1.00 0.00 C ATOM 171 CE LYS A 10 7.909 5.725 8.915 1.00 0.00 C ATOM 172 NZ LYS A 10 6.568 5.537 9.534 1.00 0.00 N ATOM 0 H LYS A 10 5.310 8.143 4.542 1.00 0.00 H new ATOM 0 HA LYS A 10 6.326 5.772 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.184 8.505 6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.782 7.542 7.646 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.031 6.293 6.409 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.362 8.014 6.446 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.124 7.449 8.545 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.458 7.818 8.942 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.037 5.010 8.102 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.682 5.511 9.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.596 4.724 10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.307 6.393 10.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.863 5.362 8.789 1.00 0.00 H new ATOM 186 N GLN A 11 3.364 6.319 6.673 1.00 0.00 N ATOM 187 CA GLN A 11 2.248 5.712 7.383 1.00 0.00 C ATOM 188 C GLN A 11 1.596 4.642 6.518 1.00 0.00 C ATOM 189 O GLN A 11 1.215 3.577 7.006 1.00 0.00 O ATOM 190 CB GLN A 11 1.226 6.786 7.759 1.00 0.00 C ATOM 191 CG GLN A 11 -0.049 6.233 8.378 1.00 0.00 C ATOM 192 CD GLN A 11 -0.626 7.147 9.439 1.00 0.00 C ATOM 193 OE1 GLN A 11 -0.058 7.299 10.520 1.00 0.00 O ATOM 194 NE2 GLN A 11 -1.763 7.765 9.137 1.00 0.00 N ATOM 0 H GLN A 11 3.155 7.231 6.267 1.00 0.00 H new ATOM 0 HA GLN A 11 2.619 5.243 8.295 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.686 7.482 8.460 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.968 7.356 6.867 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.791 6.078 7.595 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.159 5.258 8.818 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.201 7.611 8.229 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.197 8.393 9.813 1.00 0.00 H new ATOM 203 N ALA A 12 1.478 4.930 5.225 1.00 0.00 N ATOM 204 CA ALA A 12 0.883 3.994 4.281 1.00 0.00 C ATOM 205 C ALA A 12 1.743 2.745 4.146 1.00 0.00 C ATOM 206 O ALA A 12 1.243 1.623 4.215 1.00 0.00 O ATOM 207 CB ALA A 12 0.695 4.657 2.927 1.00 0.00 C ATOM 0 H ALA A 12 1.788 5.808 4.808 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.094 3.697 4.662 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.249 3.945 2.232 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.038 5.521 3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.662 4.982 2.543 1.00 0.00 H new ATOM 213 N LYS A 13 3.043 2.948 3.955 1.00 0.00 N ATOM 214 CA LYS A 13 3.973 1.834 3.814 1.00 0.00 C ATOM 215 C LYS A 13 4.110 1.077 5.132 1.00 0.00 C ATOM 216 O LYS A 13 4.103 -0.155 5.154 1.00 0.00 O ATOM 217 CB LYS A 13 5.345 2.322 3.338 1.00 0.00 C ATOM 218 CG LYS A 13 5.792 3.636 3.962 1.00 0.00 C ATOM 219 CD LYS A 13 7.294 3.660 4.201 1.00 0.00 C ATOM 220 CE LYS A 13 8.008 4.533 3.180 1.00 0.00 C ATOM 221 NZ LYS A 13 8.684 5.696 3.820 1.00 0.00 N ATOM 0 H LYS A 13 3.475 3.870 3.895 1.00 0.00 H new ATOM 0 HA LYS A 13 3.571 1.155 3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.088 1.556 3.561 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.321 2.437 2.254 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.514 4.463 3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.270 3.787 4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.498 4.032 5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.687 2.645 4.151 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.745 3.935 2.643 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.289 4.891 2.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.308 6.158 3.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.969 6.375 4.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.248 5.367 4.630 1.00 0.00 H new ATOM 235 N GLU A 14 4.227 1.820 6.230 1.00 0.00 N ATOM 236 CA GLU A 14 4.359 1.207 7.556 1.00 0.00 C ATOM 237 C GLU A 14 3.257 0.177 7.780 1.00 0.00 C ATOM 238 O GLU A 14 3.495 -0.891 8.344 1.00 0.00 O ATOM 239 CB GLU A 14 4.314 2.263 8.672 1.00 0.00 C ATOM 240 CG GLU A 14 4.437 1.671 10.067 1.00 0.00 C ATOM 241 CD GLU A 14 5.125 2.605 11.040 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.300 2.960 10.796 1.00 0.00 O ATOM 243 OE2 GLU A 14 4.490 2.987 12.046 1.00 0.00 O ATOM 0 H GLU A 14 4.233 2.840 6.232 1.00 0.00 H new ATOM 0 HA GLU A 14 5.329 0.712 7.592 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.120 2.980 8.517 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.378 2.816 8.601 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.443 1.429 10.443 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.994 0.736 10.012 1.00 0.00 H new ATOM 250 N GLU A 15 2.052 0.504 7.323 1.00 0.00 N ATOM 251 CA GLU A 15 0.912 -0.393 7.463 1.00 0.00 C ATOM 252 C GLU A 15 1.038 -1.569 6.500 1.00 0.00 C ATOM 253 O GLU A 15 0.611 -2.682 6.804 1.00 0.00 O ATOM 254 CB GLU A 15 -0.394 0.360 7.205 1.00 0.00 C ATOM 255 CG GLU A 15 -1.528 -0.057 8.127 1.00 0.00 C ATOM 256 CD GLU A 15 -2.311 1.127 8.661 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.715 2.213 8.815 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.524 0.967 8.924 1.00 0.00 O ATOM 0 H GLU A 15 1.841 1.384 6.853 1.00 0.00 H new ATOM 0 HA GLU A 15 0.900 -0.776 8.483 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.217 1.429 7.321 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.699 0.198 6.171 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.204 -0.721 7.588 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.121 -0.626 8.963 1.00 0.00 H new ATOM 265 N ALA A 16 1.629 -1.309 5.337 1.00 0.00 N ATOM 266 CA ALA A 16 1.817 -2.343 4.326 1.00 0.00 C ATOM 267 C ALA A 16 2.530 -3.560 4.908 1.00 0.00 C ATOM 268 O ALA A 16 2.100 -4.696 4.709 1.00 0.00 O ATOM 269 CB ALA A 16 2.594 -1.786 3.141 1.00 0.00 C ATOM 0 H ALA A 16 1.986 -0.391 5.072 1.00 0.00 H new ATOM 0 HA ALA A 16 0.834 -2.664 3.983 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.728 -2.568 2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.042 -0.955 2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.570 -1.436 3.478 1.00 0.00 H new ATOM 275 N ILE A 17 3.616 -3.316 5.638 1.00 0.00 N ATOM 276 CA ILE A 17 4.375 -4.407 6.255 1.00 0.00 C ATOM 277 C ILE A 17 3.627 -4.972 7.458 1.00 0.00 C ATOM 278 O ILE A 17 3.423 -6.179 7.562 1.00 0.00 O ATOM 279 CB ILE A 17 5.789 -3.968 6.713 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.549 -3.281 5.572 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.573 -5.173 7.213 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.211 -1.818 5.414 1.00 0.00 C ATOM 0 H ILE A 17 3.989 -2.384 5.817 1.00 0.00 H new ATOM 0 HA ILE A 17 4.487 -5.170 5.485 1.00 0.00 H new ATOM 0 HB ILE A 17 5.677 -3.251 7.526 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.620 -3.381 5.749 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.330 -3.799 4.638 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.565 -4.854 7.533 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.048 -5.625 8.055 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.668 -5.904 6.410 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.786 -1.399 4.588 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.146 -1.711 5.206 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.456 -1.287 6.334 1.00 0.00 H new ATOM 294 N LYS A 18 3.223 -4.083 8.358 1.00 0.00 N ATOM 295 CA LYS A 18 2.496 -4.465 9.567 1.00 0.00 C ATOM 296 C LYS A 18 1.279 -5.306 9.223 1.00 0.00 C ATOM 297 O LYS A 18 1.069 -6.373 9.801 1.00 0.00 O ATOM 298 CB LYS A 18 2.067 -3.219 10.342 1.00 0.00 C ATOM 299 CG LYS A 18 1.326 -3.528 11.631 1.00 0.00 C ATOM 300 CD LYS A 18 2.287 -3.810 12.777 1.00 0.00 C ATOM 301 CE LYS A 18 2.190 -2.751 13.863 1.00 0.00 C ATOM 302 NZ LYS A 18 3.444 -2.653 14.659 1.00 0.00 N ATOM 0 H LYS A 18 3.388 -3.080 8.273 1.00 0.00 H new ATOM 0 HA LYS A 18 3.162 -5.061 10.190 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.950 -2.624 10.575 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.429 -2.607 9.704 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.684 -2.687 11.893 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.676 -4.390 11.480 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.069 -4.789 13.203 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.307 -3.848 12.396 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.972 -1.784 13.409 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.357 -2.986 14.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.336 -1.920 15.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.639 -3.568 15.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.235 -2.403 14.032 1.00 0.00 H new ATOM 316 N GLU A 19 0.484 -4.836 8.268 1.00 0.00 N ATOM 317 CA GLU A 19 -0.697 -5.579 7.849 1.00 0.00 C ATOM 318 C GLU A 19 -0.271 -6.948 7.356 1.00 0.00 C ATOM 319 O GLU A 19 -0.865 -7.963 7.715 1.00 0.00 O ATOM 320 CB GLU A 19 -1.459 -4.827 6.755 1.00 0.00 C ATOM 321 CG GLU A 19 -2.006 -3.484 7.207 1.00 0.00 C ATOM 322 CD GLU A 19 -3.350 -3.607 7.898 1.00 0.00 C ATOM 323 OE1 GLU A 19 -3.369 -3.839 9.127 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.385 -3.472 7.212 1.00 0.00 O ATOM 0 H GLU A 19 0.633 -3.955 7.775 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.369 -5.690 8.700 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.796 -4.672 5.904 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.285 -5.448 6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.294 -3.015 7.886 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.104 -2.826 6.344 1.00 0.00 H new ATOM 331 N LEU A 20 0.798 -6.970 6.566 1.00 0.00 N ATOM 332 CA LEU A 20 1.333 -8.218 6.071 1.00 0.00 C ATOM 333 C LEU A 20 1.843 -9.042 7.247 1.00 0.00 C ATOM 334 O LEU A 20 1.808 -10.271 7.228 1.00 0.00 O ATOM 335 CB LEU A 20 2.466 -7.942 5.092 1.00 0.00 C ATOM 336 CG LEU A 20 2.380 -8.718 3.783 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.534 -7.948 2.786 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.771 -8.982 3.232 1.00 0.00 C ATOM 0 H LEU A 20 1.303 -6.138 6.260 1.00 0.00 H new ATOM 0 HA LEU A 20 0.552 -8.773 5.552 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.481 -6.876 4.866 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.413 -8.179 5.577 1.00 0.00 H new ATOM 0 HG LEU A 20 1.906 -9.682 3.967 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.475 -8.506 1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.531 -7.810 3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.987 -6.975 2.599 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.693 -9.537 2.297 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.276 -8.034 3.050 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.343 -9.565 3.953 1.00 0.00 H new ATOM 350 N VAL A 21 2.310 -8.337 8.281 1.00 0.00 N ATOM 351 CA VAL A 21 2.816 -8.978 9.482 1.00 0.00 C ATOM 352 C VAL A 21 1.675 -9.536 10.325 1.00 0.00 C ATOM 353 O VAL A 21 1.809 -10.589 10.953 1.00 0.00 O ATOM 354 CB VAL A 21 3.666 -8.031 10.361 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.302 -8.800 11.510 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.731 -7.332 9.529 1.00 0.00 C ATOM 0 H VAL A 21 2.345 -7.318 8.303 1.00 0.00 H new ATOM 0 HA VAL A 21 3.460 -9.787 9.136 1.00 0.00 H new ATOM 0 HB VAL A 21 3.008 -7.269 10.778 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.897 -8.119 12.119 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.521 -9.248 12.124 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.945 -9.585 11.111 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.316 -6.671 10.168 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.388 -8.076 9.079 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.253 -6.747 8.743 1.00 0.00 H new ATOM 366 N ASP A 22 0.553 -8.828 10.336 1.00 0.00 N ATOM 367 CA ASP A 22 -0.610 -9.253 11.106 1.00 0.00 C ATOM 368 C ASP A 22 -1.311 -10.438 10.444 1.00 0.00 C ATOM 369 O ASP A 22 -2.098 -11.137 11.081 1.00 0.00 O ATOM 370 CB ASP A 22 -1.592 -8.090 11.268 1.00 0.00 C ATOM 371 CG ASP A 22 -1.275 -7.231 12.476 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.296 -6.456 12.413 1.00 0.00 O ATOM 373 OD2 ASP A 22 -2.004 -7.331 13.485 1.00 0.00 O ATOM 0 H ASP A 22 0.423 -7.957 9.821 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.262 -9.570 12.089 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.571 -7.472 10.370 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.604 -8.483 11.360 1.00 0.00 H new ATOM 378 N ALA A 23 -1.031 -10.655 9.163 1.00 0.00 N ATOM 379 CA ALA A 23 -1.646 -11.747 8.422 1.00 0.00 C ATOM 380 C ALA A 23 -0.599 -12.579 7.689 1.00 0.00 C ATOM 381 O ALA A 23 -0.321 -13.726 8.062 1.00 0.00 O ATOM 382 CB ALA A 23 -2.666 -11.211 7.439 1.00 0.00 C ATOM 0 H ALA A 23 -0.382 -10.088 8.618 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.150 -12.393 9.141 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.116 -12.040 6.893 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.442 -10.668 7.979 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.175 -10.538 6.736 1.00 0.00 H new ATOM 388 N GLY A 24 -0.023 -12.004 6.642 1.00 0.00 N ATOM 389 CA GLY A 24 0.981 -12.702 5.859 1.00 0.00 C ATOM 390 C GLY A 24 0.769 -12.500 4.372 1.00 0.00 C ATOM 391 O GLY A 24 1.314 -11.569 3.782 1.00 0.00 O ATOM 0 H GLY A 24 -0.234 -11.060 6.318 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.973 -12.346 6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.948 -13.767 6.090 1.00 0.00 H new ATOM 395 N THR A 25 -0.046 -13.359 3.768 1.00 0.00 N ATOM 396 CA THR A 25 -0.352 -13.271 2.343 1.00 0.00 C ATOM 397 C THR A 25 0.902 -13.076 1.490 1.00 0.00 C ATOM 398 O THR A 25 2.020 -13.006 2.010 1.00 0.00 O ATOM 399 CB THR A 25 -1.355 -12.134 2.105 1.00 0.00 C ATOM 400 OG1 THR A 25 -2.274 -12.481 1.083 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.717 -10.809 1.724 1.00 0.00 C ATOM 0 H THR A 25 -0.510 -14.130 4.247 1.00 0.00 H new ATOM 0 HA THR A 25 -0.793 -14.219 2.035 1.00 0.00 H new ATOM 0 HB THR A 25 -1.855 -12.001 3.065 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.170 -12.172 1.330 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.495 -10.060 1.574 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.049 -10.484 2.522 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.148 -10.931 0.802 1.00 0.00 H new ATOM 409 N ALA A 26 0.712 -13.003 0.176 1.00 0.00 N ATOM 410 CA ALA A 26 1.819 -12.821 -0.750 1.00 0.00 C ATOM 411 C ALA A 26 2.516 -11.487 -0.501 1.00 0.00 C ATOM 412 O ALA A 26 1.986 -10.429 -0.806 1.00 0.00 O ATOM 413 CB ALA A 26 1.314 -12.884 -2.185 1.00 0.00 C ATOM 0 H ALA A 26 -0.203 -13.068 -0.270 1.00 0.00 H new ATOM 0 HA ALA A 26 2.539 -13.623 -0.588 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.150 -12.747 -2.871 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.852 -13.854 -2.366 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.579 -12.096 -2.347 1.00 0.00 H new ATOM 419 N GLU A 27 3.718 -11.560 0.066 1.00 0.00 N ATOM 420 CA GLU A 27 4.484 -10.356 0.361 1.00 0.00 C ATOM 421 C GLU A 27 4.868 -9.629 -0.922 1.00 0.00 C ATOM 422 O GLU A 27 5.017 -8.415 -0.926 1.00 0.00 O ATOM 423 CB GLU A 27 5.747 -10.706 1.162 1.00 0.00 C ATOM 424 CG GLU A 27 5.546 -11.823 2.175 1.00 0.00 C ATOM 425 CD GLU A 27 6.452 -11.685 3.383 1.00 0.00 C ATOM 426 OE1 GLU A 27 7.680 -11.817 3.217 1.00 0.00 O ATOM 427 OE2 GLU A 27 5.927 -11.439 4.490 1.00 0.00 O ATOM 0 H GLU A 27 4.178 -12.432 0.328 1.00 0.00 H new ATOM 0 HA GLU A 27 3.856 -9.696 0.959 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.536 -10.996 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.093 -9.814 1.684 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.507 -11.828 2.504 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.732 -12.783 1.694 1.00 0.00 H new ATOM 434 N LYS A 28 5.029 -10.381 -2.008 1.00 0.00 N ATOM 435 CA LYS A 28 5.398 -9.799 -3.296 1.00 0.00 C ATOM 436 C LYS A 28 4.616 -8.512 -3.544 1.00 0.00 C ATOM 437 O LYS A 28 5.131 -7.557 -4.132 1.00 0.00 O ATOM 438 CB LYS A 28 5.130 -10.787 -4.433 1.00 0.00 C ATOM 439 CG LYS A 28 5.765 -12.156 -4.215 1.00 0.00 C ATOM 440 CD LYS A 28 7.276 -12.059 -4.096 1.00 0.00 C ATOM 441 CE LYS A 28 7.950 -12.076 -5.461 1.00 0.00 C ATOM 442 NZ LYS A 28 9.371 -11.642 -5.386 1.00 0.00 N ATOM 0 H LYS A 28 4.910 -11.394 -2.022 1.00 0.00 H new ATOM 0 HA LYS A 28 6.464 -9.571 -3.269 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.053 -10.910 -4.550 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.506 -10.366 -5.365 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.357 -12.607 -3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.506 -12.814 -5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.542 -11.142 -3.570 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.648 -12.889 -3.496 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.900 -13.082 -5.878 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.406 -11.421 -6.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.793 -11.668 -6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.419 -10.673 -5.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.897 -12.282 -4.757 1.00 0.00 H new ATOM 456 N TYR A 29 3.373 -8.488 -3.079 1.00 0.00 N ATOM 457 CA TYR A 29 2.529 -7.316 -3.240 1.00 0.00 C ATOM 458 C TYR A 29 3.061 -6.156 -2.405 1.00 0.00 C ATOM 459 O TYR A 29 3.133 -5.023 -2.879 1.00 0.00 O ATOM 460 CB TYR A 29 1.084 -7.637 -2.859 1.00 0.00 C ATOM 461 CG TYR A 29 0.092 -7.308 -3.935 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.041 -6.021 -4.430 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.715 -8.302 -4.456 1.00 0.00 C ATOM 464 CE1 TYR A 29 -0.957 -5.735 -5.422 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.629 -8.030 -5.443 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.751 -6.745 -5.927 1.00 0.00 C ATOM 467 OH TYR A 29 -2.667 -6.469 -6.917 1.00 0.00 O ATOM 0 H TYR A 29 2.930 -9.265 -2.589 1.00 0.00 H new ATOM 0 HA TYR A 29 2.547 -7.020 -4.289 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.008 -8.697 -2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.824 -7.085 -1.956 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.580 -5.231 -4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.625 -9.310 -4.080 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.052 -4.728 -5.801 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.250 -8.820 -5.839 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.237 -5.722 -6.637 1.00 0.00 H new ATOM 477 N ILE A 30 3.455 -6.444 -1.161 1.00 0.00 N ATOM 478 CA ILE A 30 4.002 -5.410 -0.287 1.00 0.00 C ATOM 479 C ILE A 30 5.198 -4.748 -0.968 1.00 0.00 C ATOM 480 O ILE A 30 5.446 -3.555 -0.806 1.00 0.00 O ATOM 481 CB ILE A 30 4.407 -5.979 1.104 1.00 0.00 C ATOM 482 CG1 ILE A 30 4.481 -4.867 2.161 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.735 -6.727 1.042 1.00 0.00 C ATOM 484 CD1 ILE A 30 5.509 -3.803 1.852 1.00 0.00 C ATOM 0 H ILE A 30 3.405 -7.373 -0.743 1.00 0.00 H new ATOM 0 HA ILE A 30 3.225 -4.666 -0.112 1.00 0.00 H new ATOM 0 HB ILE A 30 3.630 -6.686 1.394 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.501 -4.398 2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.712 -5.312 3.129 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.984 -7.109 2.032 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.652 -7.559 0.342 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.520 -6.048 0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.504 -3.052 2.642 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.497 -4.259 1.791 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.268 -3.330 0.900 1.00 0.00 H new ATOM 496 N LYS A 31 5.912 -5.535 -1.767 1.00 0.00 N ATOM 497 CA LYS A 31 7.055 -5.030 -2.508 1.00 0.00 C ATOM 498 C LYS A 31 6.574 -4.046 -3.566 1.00 0.00 C ATOM 499 O LYS A 31 7.268 -3.088 -3.906 1.00 0.00 O ATOM 500 CB LYS A 31 7.815 -6.184 -3.164 1.00 0.00 C ATOM 501 CG LYS A 31 9.061 -5.745 -3.916 1.00 0.00 C ATOM 502 CD LYS A 31 10.315 -5.979 -3.102 1.00 0.00 C ATOM 503 CE LYS A 31 11.212 -4.752 -3.074 1.00 0.00 C ATOM 504 NZ LYS A 31 11.727 -4.413 -4.429 1.00 0.00 N ATOM 0 H LYS A 31 5.716 -6.525 -1.916 1.00 0.00 H new ATOM 0 HA LYS A 31 7.732 -4.521 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.099 -6.903 -2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.148 -6.701 -3.854 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.130 -6.291 -4.857 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.981 -4.687 -4.167 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.040 -6.251 -2.083 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.866 -6.822 -3.519 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.656 -3.904 -2.674 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.050 -4.930 -2.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.335 -3.571 -4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.279 -5.212 -4.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.928 -4.218 -5.065 1.00 0.00 H new ATOM 518 N LEU A 32 5.365 -4.288 -4.072 1.00 0.00 N ATOM 519 CA LEU A 32 4.766 -3.425 -5.082 1.00 0.00 C ATOM 520 C LEU A 32 4.375 -2.077 -4.481 1.00 0.00 C ATOM 521 O LEU A 32 4.401 -1.054 -5.164 1.00 0.00 O ATOM 522 CB LEU A 32 3.531 -4.102 -5.693 1.00 0.00 C ATOM 523 CG LEU A 32 3.440 -4.026 -7.217 1.00 0.00 C ATOM 524 CD1 LEU A 32 4.253 -5.142 -7.857 1.00 0.00 C ATOM 525 CD2 LEU A 32 1.990 -4.098 -7.669 1.00 0.00 C ATOM 0 H LEU A 32 4.782 -5.078 -3.796 1.00 0.00 H new ATOM 0 HA LEU A 32 5.505 -3.254 -5.865 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.526 -5.151 -5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.637 -3.646 -5.268 1.00 0.00 H new ATOM 0 HG LEU A 32 3.854 -3.070 -7.538 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.176 -5.072 -8.942 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.298 -5.047 -7.560 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.868 -6.107 -7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.945 -4.042 -8.757 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.551 -5.038 -7.335 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.433 -3.265 -7.240 1.00 0.00 H new ATOM 537 N ILE A 33 4.002 -2.083 -3.203 1.00 0.00 N ATOM 538 CA ILE A 33 3.597 -0.856 -2.522 1.00 0.00 C ATOM 539 C ILE A 33 4.801 0.035 -2.217 1.00 0.00 C ATOM 540 O ILE A 33 4.678 1.260 -2.171 1.00 0.00 O ATOM 541 CB ILE A 33 2.808 -1.146 -1.220 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.748 -1.391 -0.034 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.880 -2.336 -1.418 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.876 -0.200 0.892 1.00 0.00 C ATOM 0 H ILE A 33 3.972 -2.920 -2.621 1.00 0.00 H new ATOM 0 HA ILE A 33 2.934 -0.326 -3.206 1.00 0.00 H new ATOM 0 HB ILE A 33 2.209 -0.265 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.386 -2.247 0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.736 -1.655 -0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.332 -2.528 -0.495 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.175 -2.118 -2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.467 -3.216 -1.681 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.556 -0.445 1.708 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.268 0.652 0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.897 0.051 1.299 1.00 0.00 H new ATOM 556 N ALA A 34 5.961 -0.582 -2.014 1.00 0.00 N ATOM 557 CA ALA A 34 7.183 0.163 -1.718 1.00 0.00 C ATOM 558 C ALA A 34 7.410 1.281 -2.735 1.00 0.00 C ATOM 559 O ALA A 34 8.043 2.293 -2.429 1.00 0.00 O ATOM 560 CB ALA A 34 8.378 -0.777 -1.689 1.00 0.00 C ATOM 0 H ALA A 34 6.082 -1.594 -2.049 1.00 0.00 H new ATOM 0 HA ALA A 34 7.069 0.622 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.282 -0.210 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.227 -1.534 -0.919 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.483 -1.262 -2.659 1.00 0.00 H new ATOM 566 N ASN A 35 6.892 1.093 -3.946 1.00 0.00 N ATOM 567 CA ASN A 35 7.035 2.081 -5.011 1.00 0.00 C ATOM 568 C ASN A 35 5.702 2.768 -5.313 1.00 0.00 C ATOM 569 O ASN A 35 5.636 3.665 -6.156 1.00 0.00 O ATOM 570 CB ASN A 35 7.581 1.418 -6.278 1.00 0.00 C ATOM 571 CG ASN A 35 9.021 1.788 -6.544 1.00 0.00 C ATOM 572 OD1 ASN A 35 9.372 2.966 -6.587 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.872 0.782 -6.731 1.00 0.00 N ATOM 0 H ASN A 35 6.367 0.261 -4.215 1.00 0.00 H new ATOM 0 HA ASN A 35 7.739 2.841 -4.671 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.498 0.335 -6.183 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.969 1.711 -7.131 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.856 0.975 -6.918 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.540 -0.182 -6.687 1.00 0.00 H new ATOM 580 N ALA A 36 4.643 2.335 -4.627 1.00 0.00 N ATOM 581 CA ALA A 36 3.301 2.886 -4.811 1.00 0.00 C ATOM 582 C ALA A 36 3.323 4.387 -5.091 1.00 0.00 C ATOM 583 O ALA A 36 2.525 4.887 -5.885 1.00 0.00 O ATOM 584 CB ALA A 36 2.449 2.602 -3.583 1.00 0.00 C ATOM 0 H ALA A 36 4.692 1.593 -3.929 1.00 0.00 H new ATOM 0 HA ALA A 36 2.868 2.398 -5.684 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.451 3.016 -3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.377 1.525 -3.432 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.908 3.061 -2.708 1.00 0.00 H new ATOM 590 N LYS A 37 4.237 5.097 -4.434 1.00 0.00 N ATOM 591 CA LYS A 37 4.366 6.542 -4.606 1.00 0.00 C ATOM 592 C LYS A 37 3.130 7.265 -4.074 1.00 0.00 C ATOM 593 O LYS A 37 3.207 7.998 -3.088 1.00 0.00 O ATOM 594 CB LYS A 37 4.588 6.896 -6.080 1.00 0.00 C ATOM 595 CG LYS A 37 5.979 6.545 -6.580 1.00 0.00 C ATOM 596 CD LYS A 37 6.905 7.752 -6.546 1.00 0.00 C ATOM 597 CE LYS A 37 6.581 8.733 -7.658 1.00 0.00 C ATOM 598 NZ LYS A 37 6.564 8.072 -8.996 1.00 0.00 N ATOM 0 H LYS A 37 4.902 4.693 -3.775 1.00 0.00 H new ATOM 0 HA LYS A 37 5.234 6.870 -4.034 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.849 6.374 -6.687 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.418 7.964 -6.220 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.397 5.747 -5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.915 6.163 -7.599 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.818 8.252 -5.581 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.939 7.421 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.610 9.191 -7.467 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.318 9.536 -7.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.747 8.780 -9.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.300 7.338 -9.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.633 7.636 -9.156 1.00 0.00 H new ATOM 612 N THR A 38 1.993 7.050 -4.728 1.00 0.00 N ATOM 613 CA THR A 38 0.743 7.678 -4.314 1.00 0.00 C ATOM 614 C THR A 38 0.222 7.041 -3.031 1.00 0.00 C ATOM 615 O THR A 38 0.196 5.817 -2.899 1.00 0.00 O ATOM 616 CB THR A 38 -0.309 7.559 -5.420 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.188 6.321 -6.099 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.221 8.666 -6.451 1.00 0.00 C ATOM 0 H THR A 38 1.911 6.446 -5.546 1.00 0.00 H new ATOM 0 HA THR A 38 0.939 8.734 -4.127 1.00 0.00 H new ATOM 0 HB THR A 38 -1.271 7.635 -4.914 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.870 6.265 -6.800 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.994 8.522 -7.206 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.365 9.630 -5.963 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.759 8.643 -6.927 1.00 0.00 H new ATOM 626 N VAL A 39 -0.189 7.878 -2.084 1.00 0.00 N ATOM 627 CA VAL A 39 -0.705 7.397 -0.806 1.00 0.00 C ATOM 628 C VAL A 39 -1.858 6.416 -1.000 1.00 0.00 C ATOM 629 O VAL A 39 -1.843 5.310 -0.455 1.00 0.00 O ATOM 630 CB VAL A 39 -1.188 8.565 0.075 1.00 0.00 C ATOM 631 CG1 VAL A 39 -1.527 8.076 1.474 1.00 0.00 C ATOM 632 CG2 VAL A 39 -0.137 9.664 0.125 1.00 0.00 C ATOM 0 H VAL A 39 -0.175 8.894 -2.177 1.00 0.00 H new ATOM 0 HA VAL A 39 0.119 6.885 -0.310 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.094 8.979 -0.367 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.866 8.916 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.317 7.328 1.416 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.641 7.634 1.929 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.495 10.481 0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.787 9.265 0.542 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.050 10.035 -0.883 1.00 0.00 H new ATOM 642 N GLU A 40 -2.858 6.827 -1.772 1.00 0.00 N ATOM 643 CA GLU A 40 -4.022 5.986 -2.030 1.00 0.00 C ATOM 644 C GLU A 40 -3.616 4.667 -2.687 1.00 0.00 C ATOM 645 O GLU A 40 -4.165 3.613 -2.373 1.00 0.00 O ATOM 646 CB GLU A 40 -5.020 6.724 -2.923 1.00 0.00 C ATOM 647 CG GLU A 40 -6.462 6.307 -2.698 1.00 0.00 C ATOM 648 CD GLU A 40 -7.025 6.834 -1.393 1.00 0.00 C ATOM 649 OE1 GLU A 40 -6.238 7.029 -0.444 1.00 0.00 O ATOM 650 OE2 GLU A 40 -8.254 7.049 -1.320 1.00 0.00 O ATOM 0 H GLU A 40 -2.886 7.738 -2.230 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.492 5.762 -1.072 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.929 7.796 -2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.759 6.549 -3.967 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.074 6.667 -3.525 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.527 5.219 -2.704 1.00 0.00 H new ATOM 657 N GLY A 41 -2.654 4.736 -3.602 1.00 0.00 N ATOM 658 CA GLY A 41 -2.198 3.543 -4.290 1.00 0.00 C ATOM 659 C GLY A 41 -1.600 2.514 -3.350 1.00 0.00 C ATOM 660 O GLY A 41 -1.629 1.315 -3.632 1.00 0.00 O ATOM 0 H GLY A 41 -2.182 5.597 -3.879 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.035 3.096 -4.826 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.454 3.822 -5.037 1.00 0.00 H new ATOM 664 N VAL A 42 -1.054 2.979 -2.229 1.00 0.00 N ATOM 665 CA VAL A 42 -0.445 2.080 -1.253 1.00 0.00 C ATOM 666 C VAL A 42 -1.513 1.414 -0.391 1.00 0.00 C ATOM 667 O VAL A 42 -1.530 0.191 -0.238 1.00 0.00 O ATOM 668 CB VAL A 42 0.567 2.811 -0.333 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.724 1.895 0.042 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.090 4.081 -0.990 1.00 0.00 C ATOM 0 H VAL A 42 -1.021 3.966 -1.975 1.00 0.00 H new ATOM 0 HA VAL A 42 0.095 1.324 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 42 0.039 3.091 0.579 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.419 2.432 0.687 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.340 1.022 0.569 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.242 1.575 -0.862 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.797 4.572 -0.321 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.590 3.828 -1.925 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.257 4.754 -1.195 1.00 0.00 H new ATOM 680 N TRP A 43 -2.409 2.226 0.167 1.00 0.00 N ATOM 681 CA TRP A 43 -3.489 1.713 1.007 1.00 0.00 C ATOM 682 C TRP A 43 -4.284 0.647 0.259 1.00 0.00 C ATOM 683 O TRP A 43 -4.795 -0.301 0.860 1.00 0.00 O ATOM 684 CB TRP A 43 -4.424 2.850 1.429 1.00 0.00 C ATOM 685 CG TRP A 43 -4.306 3.221 2.881 1.00 0.00 C ATOM 686 CD1 TRP A 43 -5.010 2.671 3.912 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.445 4.215 3.465 1.00 0.00 C ATOM 688 NE1 TRP A 43 -4.648 3.257 5.098 1.00 0.00 N ATOM 689 CE2 TRP A 43 -3.691 4.206 4.854 1.00 0.00 C ATOM 690 CE3 TRP A 43 -2.491 5.113 2.961 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -3.026 5.051 5.737 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -1.833 5.951 3.842 1.00 0.00 C ATOM 693 CH2 TRP A 43 -2.103 5.915 5.216 1.00 0.00 C ATOM 0 H TRP A 43 -2.409 3.240 0.053 1.00 0.00 H new ATOM 0 HA TRP A 43 -3.046 1.267 1.898 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.211 3.729 0.820 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.453 2.559 1.220 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.746 1.887 3.809 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -5.030 3.024 6.014 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.275 5.149 1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.232 5.025 6.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.098 6.646 3.464 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.571 6.583 5.877 1.00 0.00 H new ATOM 704 N THR A 44 -4.384 0.815 -1.054 1.00 0.00 N ATOM 705 CA THR A 44 -5.119 -0.123 -1.891 1.00 0.00 C ATOM 706 C THR A 44 -4.350 -1.427 -2.062 1.00 0.00 C ATOM 707 O THR A 44 -4.894 -2.506 -1.850 1.00 0.00 O ATOM 708 CB THR A 44 -5.401 0.499 -3.259 1.00 0.00 C ATOM 709 OG1 THR A 44 -4.191 0.818 -3.925 1.00 0.00 O ATOM 710 CG2 THR A 44 -6.230 1.763 -3.181 1.00 0.00 C ATOM 0 H THR A 44 -3.964 1.594 -1.562 1.00 0.00 H new ATOM 0 HA THR A 44 -6.064 -0.346 -1.396 1.00 0.00 H new ATOM 0 HB THR A 44 -5.966 -0.254 -3.808 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.393 1.214 -4.799 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.394 2.153 -4.185 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.191 1.540 -2.717 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.703 2.507 -2.584 1.00 0.00 H new ATOM 718 N LEU A 45 -3.084 -1.324 -2.458 1.00 0.00 N ATOM 719 CA LEU A 45 -2.245 -2.504 -2.669 1.00 0.00 C ATOM 720 C LEU A 45 -2.343 -3.486 -1.496 1.00 0.00 C ATOM 721 O LEU A 45 -2.601 -4.675 -1.697 1.00 0.00 O ATOM 722 CB LEU A 45 -0.793 -2.085 -2.907 1.00 0.00 C ATOM 723 CG LEU A 45 -0.567 -1.269 -4.181 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.702 -0.442 -4.077 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.525 -2.178 -5.401 1.00 0.00 C ATOM 0 H LEU A 45 -2.615 -0.437 -2.640 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.612 -3.021 -3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.452 -1.501 -2.052 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.172 -2.980 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.406 -0.582 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.840 0.129 -4.995 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.622 0.242 -3.232 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.556 -1.103 -3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.363 -1.578 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.289 -2.895 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.470 -2.713 -5.489 1.00 0.00 H new ATOM 736 N LYS A 46 -2.150 -2.991 -0.274 1.00 0.00 N ATOM 737 CA LYS A 46 -2.231 -3.844 0.912 1.00 0.00 C ATOM 738 C LYS A 46 -3.644 -4.405 1.073 1.00 0.00 C ATOM 739 O LYS A 46 -3.833 -5.600 1.314 1.00 0.00 O ATOM 740 CB LYS A 46 -1.831 -3.058 2.164 1.00 0.00 C ATOM 741 CG LYS A 46 -2.559 -1.732 2.320 1.00 0.00 C ATOM 742 CD LYS A 46 -3.667 -1.823 3.358 1.00 0.00 C ATOM 743 CE LYS A 46 -4.079 -0.447 3.857 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.016 0.184 4.686 1.00 0.00 N ATOM 0 H LYS A 46 -1.938 -2.012 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.538 -4.676 0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.024 -3.672 3.043 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.758 -2.870 2.135 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.849 -0.958 2.611 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.981 -1.433 1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.531 -2.328 2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.330 -2.430 4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.305 0.195 3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.994 -0.532 4.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.399 1.028 5.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.686 -0.494 5.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.219 0.459 4.078 1.00 0.00 H new ATOM 758 N ASP A 47 -4.635 -3.526 0.933 1.00 0.00 N ATOM 759 CA ASP A 47 -6.036 -3.917 1.060 1.00 0.00 C ATOM 760 C ASP A 47 -6.465 -4.829 -0.088 1.00 0.00 C ATOM 761 O ASP A 47 -7.413 -5.604 0.044 1.00 0.00 O ATOM 762 CB ASP A 47 -6.927 -2.674 1.096 1.00 0.00 C ATOM 763 CG ASP A 47 -8.077 -2.817 2.074 1.00 0.00 C ATOM 764 OD1 ASP A 47 -8.577 -3.949 2.243 1.00 0.00 O ATOM 765 OD2 ASP A 47 -8.477 -1.797 2.673 1.00 0.00 O ATOM 0 H ASP A 47 -4.492 -2.536 0.731 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.146 -4.470 1.993 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.326 -1.807 1.370 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.323 -2.485 0.098 1.00 0.00 H new ATOM 770 N GLU A 48 -5.767 -4.725 -1.216 1.00 0.00 N ATOM 771 CA GLU A 48 -6.081 -5.534 -2.388 1.00 0.00 C ATOM 772 C GLU A 48 -5.688 -6.988 -2.168 1.00 0.00 C ATOM 773 O GLU A 48 -6.323 -7.897 -2.700 1.00 0.00 O ATOM 774 CB GLU A 48 -5.368 -4.983 -3.626 1.00 0.00 C ATOM 775 CG GLU A 48 -6.271 -4.870 -4.844 1.00 0.00 C ATOM 776 CD GLU A 48 -5.619 -4.110 -5.982 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.396 -4.275 -6.185 1.00 0.00 O ATOM 778 OE2 GLU A 48 -6.330 -3.351 -6.673 1.00 0.00 O ATOM 0 H GLU A 48 -4.980 -4.088 -1.342 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.158 -5.487 -2.548 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.960 -3.999 -3.393 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.524 -5.629 -3.868 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.541 -5.869 -5.186 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -7.197 -4.369 -4.561 1.00 0.00 H new ATOM 785 N ILE A 49 -4.642 -7.205 -1.380 1.00 0.00 N ATOM 786 CA ILE A 49 -4.180 -8.557 -1.098 1.00 0.00 C ATOM 787 C ILE A 49 -5.058 -9.222 -0.048 1.00 0.00 C ATOM 788 O ILE A 49 -5.333 -10.420 -0.123 1.00 0.00 O ATOM 789 CB ILE A 49 -2.721 -8.593 -0.608 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.861 -7.560 -1.339 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.144 -9.986 -0.794 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.015 -6.722 -0.409 1.00 0.00 C ATOM 0 H ILE A 49 -4.101 -6.467 -0.928 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.242 -9.099 -2.042 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.714 -8.341 0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.211 -8.074 -2.047 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.509 -6.904 -1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.112 -10.002 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.732 -10.703 -0.221 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.174 -10.254 -1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.430 -6.010 -0.991 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.661 -6.181 0.282 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.343 -7.369 0.154 1.00 0.00 H new ATOM 804 N LYS A 50 -5.496 -8.440 0.935 1.00 0.00 N ATOM 805 CA LYS A 50 -6.344 -8.969 1.999 1.00 0.00 C ATOM 806 C LYS A 50 -7.759 -9.231 1.491 1.00 0.00 C ATOM 807 O LYS A 50 -8.471 -10.084 2.022 1.00 0.00 O ATOM 808 CB LYS A 50 -6.380 -8.005 3.185 1.00 0.00 C ATOM 809 CG LYS A 50 -5.506 -8.440 4.349 1.00 0.00 C ATOM 810 CD LYS A 50 -4.128 -7.799 4.279 1.00 0.00 C ATOM 811 CE LYS A 50 -4.081 -6.488 5.047 1.00 0.00 C ATOM 812 NZ LYS A 50 -5.280 -5.646 4.788 1.00 0.00 N ATOM 0 H LYS A 50 -5.280 -7.446 1.017 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.917 -9.916 2.329 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.060 -7.018 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.409 -7.906 3.531 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.988 -8.169 5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.405 -9.525 4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -3.385 -8.486 4.685 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.861 -7.621 3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.008 -6.696 6.115 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.183 -5.936 4.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.191 -4.748 5.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.356 -5.454 3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.132 -6.147 5.110 1.00 0.00 H new ATOM 826 N THR A 51 -8.163 -8.495 0.458 1.00 0.00 N ATOM 827 CA THR A 51 -9.493 -8.655 -0.120 1.00 0.00 C ATOM 828 C THR A 51 -9.440 -9.519 -1.377 1.00 0.00 C ATOM 829 O THR A 51 -10.334 -10.328 -1.624 1.00 0.00 O ATOM 830 CB THR A 51 -10.095 -7.288 -0.450 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.253 -6.570 -1.333 1.00 0.00 O ATOM 832 CG2 THR A 51 -10.325 -6.425 0.771 1.00 0.00 C ATOM 0 H THR A 51 -7.589 -7.784 0.006 1.00 0.00 H new ATOM 0 HA THR A 51 -10.125 -9.154 0.615 1.00 0.00 H new ATOM 0 HB THR A 51 -11.060 -7.500 -0.911 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.851 -5.813 -0.858 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.753 -5.470 0.466 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.012 -6.931 1.450 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.376 -6.252 1.278 1.00 0.00 H new