USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc=-0.00621 K(o=-0.0062,f=-2.1!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 120:sc= -0.869 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0375 USER MOD Single : A 44 THR OG1 : rot 99:sc= 1.25 USER MOD Single : A 46 LYS NZ :NH3+ -167:sc= -1.2 (180deg=-1.22) USER MOD Single : A 50 LYS NZ :NH3+ -112:sc= -0.59 (180deg=-4!) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.450 9.006 3.332 1.00 0.00 N ATOM 146 CA LEU A 9 3.623 7.702 2.703 1.00 0.00 C ATOM 147 C LEU A 9 4.145 6.718 3.730 1.00 0.00 C ATOM 148 O LEU A 9 3.692 5.578 3.816 1.00 0.00 O ATOM 149 CB LEU A 9 4.589 7.784 1.523 1.00 0.00 C ATOM 150 CG LEU A 9 3.989 8.341 0.230 1.00 0.00 C ATOM 151 CD1 LEU A 9 2.814 7.489 -0.228 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.560 9.788 0.424 1.00 0.00 C ATOM 0 HA LEU A 9 2.658 7.366 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.436 8.407 1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.980 6.786 1.323 1.00 0.00 H new ATOM 0 HG LEU A 9 4.754 8.310 -0.546 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.402 7.902 -1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.153 6.469 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.045 7.485 0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.135 10.169 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.812 9.843 1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.425 10.390 0.701 1.00 0.00 H new ATOM 164 N LYS A 10 5.100 7.194 4.521 1.00 0.00 N ATOM 165 CA LYS A 10 5.709 6.403 5.576 1.00 0.00 C ATOM 166 C LYS A 10 4.638 5.664 6.369 1.00 0.00 C ATOM 167 O LYS A 10 4.823 4.521 6.785 1.00 0.00 O ATOM 168 CB LYS A 10 6.507 7.326 6.496 1.00 0.00 C ATOM 169 CG LYS A 10 7.981 6.974 6.572 1.00 0.00 C ATOM 170 CD LYS A 10 8.536 7.218 7.969 1.00 0.00 C ATOM 171 CE LYS A 10 8.681 8.704 8.262 1.00 0.00 C ATOM 172 NZ LYS A 10 9.910 8.996 9.041 1.00 0.00 N ATOM 0 H LYS A 10 5.472 8.141 4.446 1.00 0.00 H new ATOM 0 HA LYS A 10 6.377 5.664 5.135 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.404 8.353 6.146 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.079 7.286 7.498 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.122 5.928 6.300 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.537 7.569 5.848 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.876 6.764 8.708 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.506 6.731 8.066 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.705 9.259 7.324 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.809 9.052 8.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.973 10.019 9.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.876 8.487 9.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.744 8.687 8.502 1.00 0.00 H new ATOM 186 N GLN A 11 3.507 6.333 6.553 1.00 0.00 N ATOM 187 CA GLN A 11 2.382 5.764 7.274 1.00 0.00 C ATOM 188 C GLN A 11 1.702 4.693 6.429 1.00 0.00 C ATOM 189 O GLN A 11 1.319 3.637 6.934 1.00 0.00 O ATOM 190 CB GLN A 11 1.383 6.865 7.627 1.00 0.00 C ATOM 191 CG GLN A 11 0.101 6.364 8.271 1.00 0.00 C ATOM 192 CD GLN A 11 0.262 6.061 9.746 1.00 0.00 C ATOM 193 OE1 GLN A 11 1.378 5.917 10.244 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.858 5.960 10.453 1.00 0.00 N ATOM 0 H GLN A 11 3.347 7.279 6.208 1.00 0.00 H new ATOM 0 HA GLN A 11 2.747 5.305 8.193 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.863 7.572 8.304 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.130 7.414 6.720 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.681 7.112 8.142 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.231 5.464 7.754 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.762 6.087 9.998 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.814 5.755 11.451 1.00 0.00 H new ATOM 203 N ALA A 12 1.568 4.973 5.137 1.00 0.00 N ATOM 204 CA ALA A 12 0.947 4.036 4.212 1.00 0.00 C ATOM 205 C ALA A 12 1.815 2.798 4.035 1.00 0.00 C ATOM 206 O ALA A 12 1.319 1.670 4.077 1.00 0.00 O ATOM 207 CB ALA A 12 0.705 4.706 2.867 1.00 0.00 C ATOM 0 H ALA A 12 1.882 5.843 4.708 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.011 3.726 4.629 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.240 3.994 2.184 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.046 5.564 3.001 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.655 5.040 2.451 1.00 0.00 H new ATOM 213 N LYS A 13 3.112 3.010 3.834 1.00 0.00 N ATOM 214 CA LYS A 13 4.042 1.901 3.648 1.00 0.00 C ATOM 215 C LYS A 13 4.216 1.105 4.940 1.00 0.00 C ATOM 216 O LYS A 13 4.072 -0.121 4.946 1.00 0.00 O ATOM 217 CB LYS A 13 5.399 2.408 3.152 1.00 0.00 C ATOM 218 CG LYS A 13 5.960 3.566 3.962 1.00 0.00 C ATOM 219 CD LYS A 13 7.134 3.129 4.823 1.00 0.00 C ATOM 220 CE LYS A 13 8.364 2.839 3.978 1.00 0.00 C ATOM 221 NZ LYS A 13 9.196 4.058 3.769 1.00 0.00 N ATOM 0 H LYS A 13 3.541 3.934 3.796 1.00 0.00 H new ATOM 0 HA LYS A 13 3.620 1.238 2.893 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.113 1.584 3.172 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.301 2.719 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.278 4.362 3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.177 3.980 4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.365 3.909 5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.861 2.238 5.388 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.964 2.069 4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.055 2.441 3.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.025 3.817 3.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.632 4.784 3.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.513 4.424 4.689 1.00 0.00 H new ATOM 235 N GLU A 14 4.519 1.799 6.035 1.00 0.00 N ATOM 236 CA GLU A 14 4.704 1.138 7.327 1.00 0.00 C ATOM 237 C GLU A 14 3.540 0.198 7.620 1.00 0.00 C ATOM 238 O GLU A 14 3.725 -0.884 8.177 1.00 0.00 O ATOM 239 CB GLU A 14 4.838 2.165 8.459 1.00 0.00 C ATOM 240 CG GLU A 14 6.178 2.887 8.473 1.00 0.00 C ATOM 241 CD GLU A 14 7.084 2.411 9.590 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.606 2.309 10.739 1.00 0.00 O ATOM 243 OE2 GLU A 14 8.272 2.141 9.315 1.00 0.00 O ATOM 0 H GLU A 14 4.641 2.811 6.055 1.00 0.00 H new ATOM 0 HA GLU A 14 5.626 0.559 7.273 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.039 2.901 8.367 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.697 1.660 9.415 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.678 2.737 7.516 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.008 3.958 8.579 1.00 0.00 H new ATOM 250 N GLU A 15 2.342 0.615 7.227 1.00 0.00 N ATOM 251 CA GLU A 15 1.148 -0.193 7.433 1.00 0.00 C ATOM 252 C GLU A 15 1.167 -1.407 6.513 1.00 0.00 C ATOM 253 O GLU A 15 0.677 -2.479 6.870 1.00 0.00 O ATOM 254 CB GLU A 15 -0.111 0.640 7.177 1.00 0.00 C ATOM 255 CG GLU A 15 -0.478 1.559 8.333 1.00 0.00 C ATOM 256 CD GLU A 15 -0.590 0.822 9.652 1.00 0.00 C ATOM 257 OE1 GLU A 15 0.458 0.577 10.287 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.727 0.487 10.049 1.00 0.00 O ATOM 0 H GLU A 15 2.173 1.508 6.764 1.00 0.00 H new ATOM 0 HA GLU A 15 1.137 -0.535 8.468 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.037 1.240 6.279 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.946 -0.031 6.978 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.274 2.343 8.422 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.426 2.051 8.114 1.00 0.00 H new ATOM 265 N ALA A 16 1.743 -1.231 5.325 1.00 0.00 N ATOM 266 CA ALA A 16 1.836 -2.311 4.351 1.00 0.00 C ATOM 267 C ALA A 16 2.546 -3.520 4.947 1.00 0.00 C ATOM 268 O ALA A 16 2.112 -4.659 4.767 1.00 0.00 O ATOM 269 CB ALA A 16 2.557 -1.834 3.100 1.00 0.00 C ATOM 0 H ALA A 16 2.152 -0.349 5.016 1.00 0.00 H new ATOM 0 HA ALA A 16 0.825 -2.612 4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.619 -2.651 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.007 -1.003 2.658 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.562 -1.505 3.363 1.00 0.00 H new ATOM 275 N ILE A 17 3.636 -3.268 5.667 1.00 0.00 N ATOM 276 CA ILE A 17 4.396 -4.348 6.298 1.00 0.00 C ATOM 277 C ILE A 17 3.620 -4.927 7.477 1.00 0.00 C ATOM 278 O ILE A 17 3.428 -6.137 7.572 1.00 0.00 O ATOM 279 CB ILE A 17 5.788 -3.888 6.797 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.567 -3.183 5.680 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.573 -5.078 7.310 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.216 -1.722 5.527 1.00 0.00 C ATOM 0 H ILE A 17 4.012 -2.334 5.828 1.00 0.00 H new ATOM 0 HA ILE A 17 4.545 -5.107 5.530 1.00 0.00 H new ATOM 0 HB ILE A 17 5.643 -3.177 7.610 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.635 -3.272 5.881 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.376 -3.695 4.737 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.551 -4.746 7.659 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.032 -5.543 8.134 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.702 -5.803 6.506 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.805 -1.289 4.719 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.155 -1.625 5.295 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.433 -1.196 6.457 1.00 0.00 H new ATOM 294 N LYS A 18 3.173 -4.044 8.365 1.00 0.00 N ATOM 295 CA LYS A 18 2.411 -4.437 9.544 1.00 0.00 C ATOM 296 C LYS A 18 1.200 -5.265 9.147 1.00 0.00 C ATOM 297 O LYS A 18 0.965 -6.338 9.701 1.00 0.00 O ATOM 298 CB LYS A 18 1.966 -3.200 10.325 1.00 0.00 C ATOM 299 CG LYS A 18 1.192 -3.526 11.590 1.00 0.00 C ATOM 300 CD LYS A 18 2.113 -4.019 12.697 1.00 0.00 C ATOM 301 CE LYS A 18 2.377 -2.935 13.731 1.00 0.00 C ATOM 302 NZ LYS A 18 3.833 -2.692 13.923 1.00 0.00 N ATOM 0 H LYS A 18 3.329 -3.039 8.287 1.00 0.00 H new ATOM 0 HA LYS A 18 3.054 -5.045 10.181 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.845 -2.611 10.588 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.346 -2.577 9.680 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.657 -2.639 11.929 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.443 -4.287 11.373 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.666 -4.886 13.184 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.058 -4.348 12.265 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.893 -2.010 13.418 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.929 -3.224 14.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.970 -1.947 14.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.291 -3.568 14.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.257 -2.392 13.022 1.00 0.00 H new ATOM 316 N GLU A 19 0.443 -4.777 8.171 1.00 0.00 N ATOM 317 CA GLU A 19 -0.727 -5.503 7.698 1.00 0.00 C ATOM 318 C GLU A 19 -0.297 -6.884 7.236 1.00 0.00 C ATOM 319 O GLU A 19 -0.922 -7.887 7.576 1.00 0.00 O ATOM 320 CB GLU A 19 -1.418 -4.748 6.562 1.00 0.00 C ATOM 321 CG GLU A 19 -1.945 -3.382 6.970 1.00 0.00 C ATOM 322 CD GLU A 19 -3.373 -3.437 7.474 1.00 0.00 C ATOM 323 OE1 GLU A 19 -3.771 -4.487 8.023 1.00 0.00 O ATOM 324 OE2 GLU A 19 -4.096 -2.430 7.320 1.00 0.00 O ATOM 0 H GLU A 19 0.617 -3.891 7.697 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.444 -5.597 8.514 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.715 -4.625 5.738 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.246 -5.350 6.188 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.304 -2.967 7.748 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.890 -2.706 6.117 1.00 0.00 H new ATOM 331 N LEU A 20 0.807 -6.928 6.498 1.00 0.00 N ATOM 332 CA LEU A 20 1.350 -8.186 6.040 1.00 0.00 C ATOM 333 C LEU A 20 1.794 -9.004 7.246 1.00 0.00 C ATOM 334 O LEU A 20 1.727 -10.230 7.242 1.00 0.00 O ATOM 335 CB LEU A 20 2.531 -7.935 5.111 1.00 0.00 C ATOM 336 CG LEU A 20 2.489 -8.719 3.804 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.672 -7.956 2.778 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.895 -8.982 3.293 1.00 0.00 C ATOM 0 H LEU A 20 1.337 -6.106 6.209 1.00 0.00 H new ATOM 0 HA LEU A 20 0.587 -8.736 5.489 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.574 -6.871 4.880 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.451 -8.184 5.639 1.00 0.00 H new ATOM 0 HG LEU A 20 2.015 -9.684 3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.643 -8.518 1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.657 -7.819 3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.128 -6.982 2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.844 -9.543 2.360 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.402 -8.033 3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.449 -9.559 4.033 1.00 0.00 H new ATOM 350 N VAL A 21 2.231 -8.293 8.287 1.00 0.00 N ATOM 351 CA VAL A 21 2.676 -8.930 9.519 1.00 0.00 C ATOM 352 C VAL A 21 1.485 -9.468 10.309 1.00 0.00 C ATOM 353 O VAL A 21 1.585 -10.512 10.957 1.00 0.00 O ATOM 354 CB VAL A 21 3.488 -7.975 10.425 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.055 -8.735 11.621 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.603 -7.304 9.638 1.00 0.00 C ATOM 0 H VAL A 21 2.285 -7.274 8.297 1.00 0.00 H new ATOM 0 HA VAL A 21 3.330 -9.749 9.219 1.00 0.00 H new ATOM 0 HB VAL A 21 2.819 -7.197 10.794 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.624 -8.051 12.250 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.237 -9.165 12.200 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.709 -9.533 11.268 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.161 -6.637 10.295 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.274 -8.064 9.238 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.174 -6.730 8.817 1.00 0.00 H new ATOM 366 N ASP A 22 0.366 -8.756 10.258 1.00 0.00 N ATOM 367 CA ASP A 22 -0.834 -9.169 10.977 1.00 0.00 C ATOM 368 C ASP A 22 -1.662 -10.149 10.152 1.00 0.00 C ATOM 369 O ASP A 22 -2.403 -10.965 10.699 1.00 0.00 O ATOM 370 CB ASP A 22 -1.681 -7.948 11.338 1.00 0.00 C ATOM 371 CG ASP A 22 -1.338 -7.388 12.704 1.00 0.00 C ATOM 372 OD1 ASP A 22 -0.878 -8.168 13.565 1.00 0.00 O ATOM 373 OD2 ASP A 22 -1.528 -6.172 12.914 1.00 0.00 O ATOM 0 H ASP A 22 0.264 -7.891 9.727 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.520 -9.672 11.891 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.536 -7.174 10.585 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.736 -8.222 11.315 1.00 0.00 H new ATOM 378 N ALA A 23 -1.534 -10.065 8.831 1.00 0.00 N ATOM 379 CA ALA A 23 -2.273 -10.943 7.935 1.00 0.00 C ATOM 380 C ALA A 23 -1.411 -12.112 7.471 1.00 0.00 C ATOM 381 O ALA A 23 -1.745 -13.274 7.710 1.00 0.00 O ATOM 382 CB ALA A 23 -2.791 -10.160 6.738 1.00 0.00 C ATOM 0 H ALA A 23 -0.925 -9.397 8.359 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.121 -11.350 8.486 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -3.342 -10.829 6.076 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.452 -9.365 7.082 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.951 -9.725 6.197 1.00 0.00 H new ATOM 388 N GLY A 24 -0.308 -11.799 6.801 1.00 0.00 N ATOM 389 CA GLY A 24 0.575 -12.830 6.307 1.00 0.00 C ATOM 390 C GLY A 24 0.176 -13.318 4.930 1.00 0.00 C ATOM 391 O GLY A 24 -0.255 -14.462 4.770 1.00 0.00 O ATOM 0 H GLY A 24 -0.012 -10.846 6.592 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.595 -12.446 6.273 1.00 0.00 H new ATOM 0 HA3 GLY A 24 0.574 -13.670 7.002 1.00 0.00 H new ATOM 395 N THR A 25 0.323 -12.455 3.937 1.00 0.00 N ATOM 396 CA THR A 25 -0.031 -12.797 2.565 1.00 0.00 C ATOM 397 C THR A 25 1.159 -12.652 1.634 1.00 0.00 C ATOM 398 O THR A 25 2.292 -12.455 2.075 1.00 0.00 O ATOM 399 CB THR A 25 -1.174 -11.904 2.077 1.00 0.00 C ATOM 400 OG1 THR A 25 -1.693 -12.383 0.850 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.763 -10.459 1.871 1.00 0.00 C ATOM 0 H THR A 25 0.686 -11.509 4.055 1.00 0.00 H new ATOM 0 HA THR A 25 -0.350 -13.839 2.555 1.00 0.00 H new ATOM 0 HB THR A 25 -1.925 -11.940 2.866 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.642 -12.602 0.959 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.621 -9.883 1.525 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.404 -10.045 2.813 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.032 -10.409 1.127 1.00 0.00 H new ATOM 409 N ALA A 26 0.894 -12.759 0.340 1.00 0.00 N ATOM 410 CA ALA A 26 1.930 -12.645 -0.673 1.00 0.00 C ATOM 411 C ALA A 26 2.692 -11.331 -0.536 1.00 0.00 C ATOM 412 O ALA A 26 2.229 -10.283 -0.983 1.00 0.00 O ATOM 413 CB ALA A 26 1.305 -12.758 -2.051 1.00 0.00 C ATOM 0 H ALA A 26 -0.040 -12.926 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 26 2.645 -13.456 -0.534 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.082 -12.673 -2.811 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.808 -13.723 -2.147 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.576 -11.959 -2.186 1.00 0.00 H new ATOM 419 N GLU A 27 3.859 -11.394 0.089 1.00 0.00 N ATOM 420 CA GLU A 27 4.684 -10.209 0.292 1.00 0.00 C ATOM 421 C GLU A 27 4.994 -9.527 -1.033 1.00 0.00 C ATOM 422 O GLU A 27 5.177 -8.312 -1.082 1.00 0.00 O ATOM 423 CB GLU A 27 5.987 -10.584 0.999 1.00 0.00 C ATOM 424 CG GLU A 27 5.791 -11.476 2.216 1.00 0.00 C ATOM 425 CD GLU A 27 6.661 -12.720 2.181 1.00 0.00 C ATOM 426 OE1 GLU A 27 6.596 -13.459 1.178 1.00 0.00 O ATOM 427 OE2 GLU A 27 7.397 -12.949 3.157 1.00 0.00 O ATOM 0 H GLU A 27 4.258 -12.254 0.465 1.00 0.00 H new ATOM 0 HA GLU A 27 4.125 -9.513 0.917 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.641 -11.091 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.498 -9.672 1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.016 -10.907 3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.744 -11.772 2.279 1.00 0.00 H new ATOM 434 N LYS A 28 5.042 -10.301 -2.113 1.00 0.00 N ATOM 435 CA LYS A 28 5.323 -9.751 -3.436 1.00 0.00 C ATOM 436 C LYS A 28 4.511 -8.478 -3.665 1.00 0.00 C ATOM 437 O LYS A 28 4.976 -7.532 -4.303 1.00 0.00 O ATOM 438 CB LYS A 28 4.998 -10.780 -4.521 1.00 0.00 C ATOM 439 CG LYS A 28 5.658 -12.124 -4.302 1.00 0.00 C ATOM 440 CD LYS A 28 4.634 -13.234 -4.110 1.00 0.00 C ATOM 441 CE LYS A 28 3.785 -13.427 -5.356 1.00 0.00 C ATOM 442 NZ LYS A 28 3.476 -14.863 -5.601 1.00 0.00 N ATOM 0 H LYS A 28 4.890 -11.310 -2.099 1.00 0.00 H new ATOM 0 HA LYS A 28 6.384 -9.507 -3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.918 -10.919 -4.566 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.309 -10.386 -5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.294 -12.360 -5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.306 -12.072 -3.427 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.146 -14.166 -3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.991 -12.995 -3.263 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.855 -12.868 -5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.309 -13.016 -6.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.896 -14.952 -6.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.362 -15.392 -5.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.954 -15.249 -4.789 1.00 0.00 H new ATOM 456 N TYR A 29 3.300 -8.461 -3.116 1.00 0.00 N ATOM 457 CA TYR A 29 2.429 -7.304 -3.242 1.00 0.00 C ATOM 458 C TYR A 29 2.941 -6.157 -2.377 1.00 0.00 C ATOM 459 O TYR A 29 2.942 -5.002 -2.803 1.00 0.00 O ATOM 460 CB TYR A 29 0.998 -7.673 -2.856 1.00 0.00 C ATOM 461 CG TYR A 29 0.049 -7.714 -4.019 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.177 -6.595 -4.809 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.618 -8.883 -4.327 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.049 -6.649 -5.875 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.487 -8.948 -5.386 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.704 -7.828 -6.164 1.00 0.00 C ATOM 467 OH TYR A 29 -2.575 -7.889 -7.226 1.00 0.00 O ATOM 0 H TYR A 29 2.903 -9.234 -2.582 1.00 0.00 H new ATOM 0 HA TYR A 29 2.431 -6.977 -4.282 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.003 -8.648 -2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.631 -6.953 -2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.336 -5.671 -4.586 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.452 -9.763 -3.723 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.219 -5.772 -6.482 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.000 -9.872 -5.611 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.950 -8.792 -7.290 1.00 0.00 H new ATOM 477 N ILE A 30 3.397 -6.479 -1.167 1.00 0.00 N ATOM 478 CA ILE A 30 3.930 -5.464 -0.266 1.00 0.00 C ATOM 479 C ILE A 30 5.128 -4.781 -0.922 1.00 0.00 C ATOM 480 O ILE A 30 5.369 -3.590 -0.731 1.00 0.00 O ATOM 481 CB ILE A 30 4.314 -6.062 1.120 1.00 0.00 C ATOM 482 CG1 ILE A 30 4.387 -4.969 2.197 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.629 -6.835 1.066 1.00 0.00 C ATOM 484 CD1 ILE A 30 5.406 -3.888 1.908 1.00 0.00 C ATOM 0 H ILE A 30 3.407 -7.428 -0.792 1.00 0.00 H new ATOM 0 HA ILE A 30 3.151 -4.724 -0.082 1.00 0.00 H new ATOM 0 HB ILE A 30 3.524 -6.764 1.387 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.404 -4.509 2.301 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.625 -5.432 3.155 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.857 -7.234 2.054 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.539 -7.656 0.355 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.431 -6.167 0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.397 -3.154 2.714 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.398 -4.334 1.834 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.158 -3.396 0.967 1.00 0.00 H new ATOM 496 N LYS A 31 5.858 -5.545 -1.731 1.00 0.00 N ATOM 497 CA LYS A 31 7.006 -5.013 -2.447 1.00 0.00 C ATOM 498 C LYS A 31 6.533 -4.029 -3.508 1.00 0.00 C ATOM 499 O LYS A 31 7.218 -3.055 -3.824 1.00 0.00 O ATOM 500 CB LYS A 31 7.804 -6.146 -3.093 1.00 0.00 C ATOM 501 CG LYS A 31 9.099 -5.683 -3.746 1.00 0.00 C ATOM 502 CD LYS A 31 10.235 -6.642 -3.464 1.00 0.00 C ATOM 503 CE LYS A 31 10.462 -7.606 -4.620 1.00 0.00 C ATOM 504 NZ LYS A 31 11.701 -7.284 -5.375 1.00 0.00 N ATOM 0 H LYS A 31 5.672 -6.533 -1.905 1.00 0.00 H new ATOM 0 HA LYS A 31 7.656 -4.495 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.036 -6.894 -2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.183 -6.635 -3.843 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.954 -5.596 -4.823 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.359 -4.691 -3.378 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.149 -6.078 -3.277 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.017 -7.207 -2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.525 -8.624 -4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.607 -7.572 -5.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.820 -7.963 -6.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.631 -6.322 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.521 -7.342 -4.738 1.00 0.00 H new ATOM 518 N LEU A 32 5.342 -4.287 -4.046 1.00 0.00 N ATOM 519 CA LEU A 32 4.753 -3.424 -5.061 1.00 0.00 C ATOM 520 C LEU A 32 4.388 -2.066 -4.466 1.00 0.00 C ATOM 521 O LEU A 32 4.436 -1.045 -5.150 1.00 0.00 O ATOM 522 CB LEU A 32 3.505 -4.083 -5.662 1.00 0.00 C ATOM 523 CG LEU A 32 3.413 -4.020 -7.188 1.00 0.00 C ATOM 524 CD1 LEU A 32 2.492 -5.113 -7.712 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.928 -2.651 -7.636 1.00 0.00 C ATOM 0 H LEU A 32 4.767 -5.090 -3.793 1.00 0.00 H new ATOM 0 HA LEU A 32 5.490 -3.273 -5.850 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.480 -5.128 -5.354 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.621 -3.605 -5.240 1.00 0.00 H new ATOM 0 HG LEU A 32 4.408 -4.183 -7.601 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.438 -5.053 -8.799 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.882 -6.088 -7.421 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.495 -4.981 -7.292 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.869 -2.624 -8.724 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.942 -2.458 -7.214 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.625 -1.887 -7.292 1.00 0.00 H new ATOM 537 N ILE A 33 4.019 -2.066 -3.186 1.00 0.00 N ATOM 538 CA ILE A 33 3.643 -0.832 -2.501 1.00 0.00 C ATOM 539 C ILE A 33 4.873 0.014 -2.181 1.00 0.00 C ATOM 540 O ILE A 33 4.796 1.242 -2.133 1.00 0.00 O ATOM 541 CB ILE A 33 2.840 -1.114 -1.203 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.771 -1.344 -0.007 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.925 -2.312 -1.396 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.953 -0.118 0.859 1.00 0.00 C ATOM 0 H ILE A 33 3.973 -2.903 -2.605 1.00 0.00 H new ATOM 0 HA ILE A 33 2.999 -0.275 -3.182 1.00 0.00 H new ATOM 0 HB ILE A 33 2.232 -0.234 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.372 -2.154 0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.745 -1.669 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.369 -2.497 -0.477 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.227 -2.109 -2.208 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.522 -3.190 -1.642 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.623 -0.353 1.686 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.381 0.688 0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.986 0.196 1.253 1.00 0.00 H new ATOM 556 N ALA A 34 6.008 -0.647 -1.971 1.00 0.00 N ATOM 557 CA ALA A 34 7.253 0.050 -1.661 1.00 0.00 C ATOM 558 C ALA A 34 7.532 1.155 -2.679 1.00 0.00 C ATOM 559 O ALA A 34 8.186 2.150 -2.365 1.00 0.00 O ATOM 560 CB ALA A 34 8.412 -0.936 -1.620 1.00 0.00 C ATOM 0 H ALA A 34 6.092 -1.663 -2.010 1.00 0.00 H new ATOM 0 HA ALA A 34 7.148 0.513 -0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.334 -0.404 -1.388 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.224 -1.687 -0.853 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.509 -1.424 -2.590 1.00 0.00 H new ATOM 566 N ASN A 35 7.028 0.974 -3.897 1.00 0.00 N ATOM 567 CA ASN A 35 7.219 1.955 -4.958 1.00 0.00 C ATOM 568 C ASN A 35 6.039 2.925 -5.036 1.00 0.00 C ATOM 569 O ASN A 35 6.123 3.964 -5.688 1.00 0.00 O ATOM 570 CB ASN A 35 7.405 1.249 -6.304 1.00 0.00 C ATOM 571 CG ASN A 35 8.636 1.723 -7.034 1.00 0.00 C ATOM 572 OD1 ASN A 35 8.895 2.924 -7.125 1.00 0.00 O ATOM 573 ND2 ASN A 35 9.409 0.782 -7.562 1.00 0.00 N ATOM 0 H ASN A 35 6.484 0.156 -4.172 1.00 0.00 H new ATOM 0 HA ASN A 35 8.116 2.529 -4.726 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.474 0.173 -6.141 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.527 1.422 -6.927 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.256 1.042 -8.067 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.156 -0.201 -7.462 1.00 0.00 H new ATOM 580 N ALA A 36 4.942 2.577 -4.367 1.00 0.00 N ATOM 581 CA ALA A 36 3.747 3.417 -4.358 1.00 0.00 C ATOM 582 C ALA A 36 4.095 4.879 -4.087 1.00 0.00 C ATOM 583 O ALA A 36 4.852 5.186 -3.167 1.00 0.00 O ATOM 584 CB ALA A 36 2.754 2.909 -3.322 1.00 0.00 C ATOM 0 H ALA A 36 4.856 1.718 -3.824 1.00 0.00 H new ATOM 0 HA ALA A 36 3.290 3.361 -5.346 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.868 3.544 -3.325 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.468 1.885 -3.563 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.214 2.934 -2.334 1.00 0.00 H new ATOM 590 N LYS A 37 3.534 5.773 -4.892 1.00 0.00 N ATOM 591 CA LYS A 37 3.783 7.204 -4.737 1.00 0.00 C ATOM 592 C LYS A 37 2.581 7.894 -4.103 1.00 0.00 C ATOM 593 O LYS A 37 2.727 8.878 -3.379 1.00 0.00 O ATOM 594 CB LYS A 37 4.109 7.855 -6.088 1.00 0.00 C ATOM 595 CG LYS A 37 4.769 9.214 -5.956 1.00 0.00 C ATOM 596 CD LYS A 37 4.336 10.151 -7.070 1.00 0.00 C ATOM 597 CE LYS A 37 4.510 11.611 -6.676 1.00 0.00 C ATOM 598 NZ LYS A 37 3.649 12.512 -7.492 1.00 0.00 N ATOM 0 H LYS A 37 2.904 5.535 -5.658 1.00 0.00 H new ATOM 0 HA LYS A 37 4.644 7.322 -4.079 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.766 7.193 -6.653 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.190 7.960 -6.664 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.514 9.652 -4.991 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.853 9.098 -5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.919 9.944 -7.967 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.292 9.963 -7.319 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.267 11.734 -5.621 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.554 11.898 -6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.796 13.497 -7.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.898 12.414 -8.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.651 12.255 -7.356 1.00 0.00 H new ATOM 612 N THR A 38 1.392 7.367 -4.377 1.00 0.00 N ATOM 613 CA THR A 38 0.164 7.927 -3.829 1.00 0.00 C ATOM 614 C THR A 38 -0.258 7.174 -2.572 1.00 0.00 C ATOM 615 O THR A 38 -0.176 5.946 -2.515 1.00 0.00 O ATOM 616 CB THR A 38 -0.955 7.871 -4.871 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.907 6.656 -5.595 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.900 9.004 -5.872 1.00 0.00 C ATOM 0 H THR A 38 1.254 6.553 -4.976 1.00 0.00 H new ATOM 0 HA THR A 38 0.352 8.968 -3.564 1.00 0.00 H new ATOM 0 HB THR A 38 -1.881 7.955 -4.302 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.632 6.639 -6.255 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.721 8.903 -6.581 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.987 9.956 -5.349 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.048 8.970 -6.408 1.00 0.00 H new ATOM 626 N VAL A 39 -0.708 7.916 -1.564 1.00 0.00 N ATOM 627 CA VAL A 39 -1.139 7.315 -0.307 1.00 0.00 C ATOM 628 C VAL A 39 -2.226 6.268 -0.537 1.00 0.00 C ATOM 629 O VAL A 39 -2.227 5.211 0.090 1.00 0.00 O ATOM 630 CB VAL A 39 -1.668 8.379 0.673 1.00 0.00 C ATOM 631 CG1 VAL A 39 -0.535 9.263 1.173 1.00 0.00 C ATOM 632 CG2 VAL A 39 -2.758 9.214 0.015 1.00 0.00 C ATOM 0 H VAL A 39 -0.783 8.933 -1.594 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.262 6.834 0.127 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.101 7.869 1.533 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.932 10.007 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.206 8.650 1.686 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.066 9.766 0.328 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.121 9.961 0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.352 9.713 -0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.582 8.566 -0.283 1.00 0.00 H new ATOM 642 N GLU A 40 -3.149 6.572 -1.443 1.00 0.00 N ATOM 643 CA GLU A 40 -4.241 5.656 -1.756 1.00 0.00 C ATOM 644 C GLU A 40 -3.721 4.411 -2.464 1.00 0.00 C ATOM 645 O GLU A 40 -4.144 3.292 -2.166 1.00 0.00 O ATOM 646 CB GLU A 40 -5.286 6.354 -2.629 1.00 0.00 C ATOM 647 CG GLU A 40 -6.668 5.724 -2.545 1.00 0.00 C ATOM 648 CD GLU A 40 -7.728 6.696 -2.068 1.00 0.00 C ATOM 649 OE1 GLU A 40 -7.679 7.876 -2.476 1.00 0.00 O ATOM 650 OE2 GLU A 40 -8.606 6.279 -1.284 1.00 0.00 O ATOM 0 H GLU A 40 -3.163 7.444 -1.973 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.706 5.351 -0.818 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.354 7.401 -2.333 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.951 6.338 -3.666 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.948 5.341 -3.526 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.633 4.871 -1.868 1.00 0.00 H new ATOM 657 N GLY A 41 -2.803 4.609 -3.403 1.00 0.00 N ATOM 658 CA GLY A 41 -2.239 3.493 -4.139 1.00 0.00 C ATOM 659 C GLY A 41 -1.577 2.476 -3.231 1.00 0.00 C ATOM 660 O GLY A 41 -1.545 1.283 -3.542 1.00 0.00 O ATOM 0 H GLY A 41 -2.439 5.524 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.027 3.005 -4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.507 3.867 -4.855 1.00 0.00 H new ATOM 664 N VAL A 42 -1.051 2.946 -2.106 1.00 0.00 N ATOM 665 CA VAL A 42 -0.384 2.063 -1.153 1.00 0.00 C ATOM 666 C VAL A 42 -1.410 1.342 -0.285 1.00 0.00 C ATOM 667 O VAL A 42 -1.377 0.116 -0.156 1.00 0.00 O ATOM 668 CB VAL A 42 0.607 2.827 -0.240 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.807 1.956 0.111 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.068 4.125 -0.892 1.00 0.00 C ATOM 0 H VAL A 42 -1.072 3.928 -1.831 1.00 0.00 H new ATOM 0 HA VAL A 42 0.183 1.339 -1.739 1.00 0.00 H new ATOM 0 HB VAL A 42 0.080 3.076 0.681 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.488 2.516 0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.467 1.062 0.634 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.326 1.666 -0.803 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.763 4.639 -0.228 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.566 3.901 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.205 4.764 -1.080 1.00 0.00 H new ATOM 680 N TRP A 43 -2.330 2.107 0.298 1.00 0.00 N ATOM 681 CA TRP A 43 -3.373 1.536 1.141 1.00 0.00 C ATOM 682 C TRP A 43 -4.190 0.514 0.360 1.00 0.00 C ATOM 683 O TRP A 43 -4.690 -0.463 0.919 1.00 0.00 O ATOM 684 CB TRP A 43 -4.299 2.639 1.670 1.00 0.00 C ATOM 685 CG TRP A 43 -4.161 2.886 3.144 1.00 0.00 C ATOM 686 CD1 TRP A 43 -4.825 2.227 4.138 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.321 3.856 3.801 1.00 0.00 C ATOM 688 NE1 TRP A 43 -4.457 2.718 5.365 1.00 0.00 N ATOM 689 CE2 TRP A 43 -3.537 3.716 5.188 1.00 0.00 C ATOM 690 CE3 TRP A 43 -2.409 4.826 3.361 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -2.883 4.505 6.129 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -1.761 5.606 4.301 1.00 0.00 C ATOM 693 CH2 TRP A 43 -2.000 5.442 5.669 1.00 0.00 C ATOM 0 H TRP A 43 -2.373 3.122 0.201 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.894 1.039 1.984 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.090 3.565 1.134 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.332 2.370 1.451 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -5.539 1.432 3.981 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.812 2.392 6.264 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.216 4.961 2.307 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.066 4.382 7.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.057 6.356 3.972 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.477 6.068 6.376 1.00 0.00 H new ATOM 704 N THR A 44 -4.327 0.754 -0.941 1.00 0.00 N ATOM 705 CA THR A 44 -5.089 -0.135 -1.810 1.00 0.00 C ATOM 706 C THR A 44 -4.332 -1.432 -2.076 1.00 0.00 C ATOM 707 O THR A 44 -4.919 -2.510 -2.072 1.00 0.00 O ATOM 708 CB THR A 44 -5.403 0.564 -3.134 1.00 0.00 C ATOM 709 OG1 THR A 44 -6.087 1.784 -2.905 1.00 0.00 O ATOM 710 CG2 THR A 44 -6.258 -0.273 -4.061 1.00 0.00 C ATOM 0 H THR A 44 -3.919 1.559 -1.417 1.00 0.00 H new ATOM 0 HA THR A 44 -6.021 -0.383 -1.302 1.00 0.00 H new ATOM 0 HB THR A 44 -4.437 0.735 -3.609 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.452 2.529 -2.955 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.445 0.280 -4.982 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.739 -1.203 -4.294 1.00 0.00 H new ATOM 0 HG23 THR A 44 -7.207 -0.500 -3.575 1.00 0.00 H new ATOM 718 N LEU A 45 -3.027 -1.323 -2.313 1.00 0.00 N ATOM 719 CA LEU A 45 -2.204 -2.500 -2.585 1.00 0.00 C ATOM 720 C LEU A 45 -2.280 -3.510 -1.436 1.00 0.00 C ATOM 721 O LEU A 45 -2.543 -4.693 -1.659 1.00 0.00 O ATOM 722 CB LEU A 45 -0.750 -2.094 -2.846 1.00 0.00 C ATOM 723 CG LEU A 45 -0.532 -1.256 -4.108 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.652 -0.319 -3.934 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.335 -2.154 -5.320 1.00 0.00 C ATOM 0 H LEU A 45 -2.519 -0.439 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.597 -2.980 -3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.385 -1.532 -1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.143 -2.997 -2.917 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.423 -0.650 -4.273 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.789 0.267 -4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.465 0.351 -3.095 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.552 -0.902 -3.739 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.182 -1.539 -6.207 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.536 -2.790 -5.164 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.219 -2.777 -5.459 1.00 0.00 H new ATOM 736 N LYS A 46 -2.058 -3.041 -0.210 1.00 0.00 N ATOM 737 CA LYS A 46 -2.112 -3.914 0.960 1.00 0.00 C ATOM 738 C LYS A 46 -3.505 -4.519 1.119 1.00 0.00 C ATOM 739 O LYS A 46 -3.659 -5.738 1.242 1.00 0.00 O ATOM 740 CB LYS A 46 -1.726 -3.144 2.225 1.00 0.00 C ATOM 741 CG LYS A 46 -2.568 -1.902 2.470 1.00 0.00 C ATOM 742 CD LYS A 46 -1.961 -1.022 3.552 1.00 0.00 C ATOM 743 CE LYS A 46 -3.011 -0.141 4.207 1.00 0.00 C ATOM 744 NZ LYS A 46 -3.441 -0.675 5.527 1.00 0.00 N ATOM 0 H LYS A 46 -1.840 -2.067 -0.002 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.397 -4.723 0.811 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -1.816 -3.808 3.085 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.678 -2.853 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.657 -1.333 1.544 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.576 -2.196 2.762 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -1.487 -1.648 4.308 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -1.179 -0.398 3.119 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.611 0.865 4.335 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.877 -0.059 3.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.301 -0.180 5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.638 -1.693 5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.684 -0.526 6.225 1.00 0.00 H new ATOM 758 N ASP A 47 -4.522 -3.660 1.110 1.00 0.00 N ATOM 759 CA ASP A 47 -5.902 -4.108 1.248 1.00 0.00 C ATOM 760 C ASP A 47 -6.306 -4.981 0.066 1.00 0.00 C ATOM 761 O ASP A 47 -7.108 -5.906 0.206 1.00 0.00 O ATOM 762 CB ASP A 47 -6.843 -2.906 1.354 1.00 0.00 C ATOM 763 CG ASP A 47 -8.171 -3.266 1.995 1.00 0.00 C ATOM 764 OD1 ASP A 47 -8.179 -4.133 2.894 1.00 0.00 O ATOM 765 OD2 ASP A 47 -9.199 -2.681 1.598 1.00 0.00 O ATOM 0 H ASP A 47 -4.414 -2.651 1.009 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.978 -4.700 2.160 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.362 -2.121 1.938 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.021 -2.499 0.359 1.00 0.00 H new ATOM 770 N GLU A 48 -5.741 -4.682 -1.100 1.00 0.00 N ATOM 771 CA GLU A 48 -6.037 -5.439 -2.310 1.00 0.00 C ATOM 772 C GLU A 48 -5.707 -6.909 -2.109 1.00 0.00 C ATOM 773 O GLU A 48 -6.394 -7.788 -2.630 1.00 0.00 O ATOM 774 CB GLU A 48 -5.246 -4.881 -3.497 1.00 0.00 C ATOM 775 CG GLU A 48 -6.035 -3.895 -4.345 1.00 0.00 C ATOM 776 CD GLU A 48 -5.249 -3.398 -5.542 1.00 0.00 C ATOM 777 OE1 GLU A 48 -4.061 -3.051 -5.370 1.00 0.00 O ATOM 778 OE2 GLU A 48 -5.821 -3.350 -6.651 1.00 0.00 O ATOM 0 H GLU A 48 -5.075 -3.920 -1.232 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.102 -5.344 -2.523 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.347 -4.389 -3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.919 -5.709 -4.127 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.953 -4.371 -4.690 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.329 -3.045 -3.729 1.00 0.00 H new ATOM 785 N ILE A 49 -4.657 -7.173 -1.339 1.00 0.00 N ATOM 786 CA ILE A 49 -4.248 -8.543 -1.062 1.00 0.00 C ATOM 787 C ILE A 49 -5.163 -9.169 -0.018 1.00 0.00 C ATOM 788 O ILE A 49 -5.442 -10.368 -0.062 1.00 0.00 O ATOM 789 CB ILE A 49 -2.795 -8.632 -0.560 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.892 -7.643 -1.299 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.275 -10.051 -0.728 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.024 -6.820 -0.374 1.00 0.00 C ATOM 0 H ILE A 49 -4.077 -6.459 -0.898 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.319 -9.085 -2.005 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.782 -8.369 0.498 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.254 -8.192 -1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.511 -6.974 -1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.247 -10.106 -0.371 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.897 -10.737 -0.152 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.309 -10.328 -1.782 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.409 -6.139 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.656 -6.245 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.381 -7.482 0.206 1.00 0.00 H new ATOM 804 N LYS A 50 -5.630 -8.348 0.919 1.00 0.00 N ATOM 805 CA LYS A 50 -6.521 -8.827 1.972 1.00 0.00 C ATOM 806 C LYS A 50 -7.769 -9.466 1.371 1.00 0.00 C ATOM 807 O LYS A 50 -8.326 -10.410 1.929 1.00 0.00 O ATOM 808 CB LYS A 50 -6.920 -7.679 2.901 1.00 0.00 C ATOM 809 CG LYS A 50 -5.735 -6.922 3.474 1.00 0.00 C ATOM 810 CD LYS A 50 -4.786 -7.852 4.212 1.00 0.00 C ATOM 811 CE LYS A 50 -3.723 -7.075 4.974 1.00 0.00 C ATOM 812 NZ LYS A 50 -4.056 -6.943 6.420 1.00 0.00 N ATOM 0 H LYS A 50 -5.408 -7.354 0.971 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.986 -9.580 2.551 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.555 -6.983 2.353 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.517 -8.077 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.200 -6.418 2.669 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.090 -6.148 4.154 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -5.351 -8.474 4.906 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.307 -8.524 3.500 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.761 -7.577 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -3.615 -6.083 4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -4.266 -5.948 6.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -4.887 -7.529 6.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.248 -7.260 6.993 1.00 0.00 H new ATOM 826 N THR A 51 -8.197 -8.944 0.226 1.00 0.00 N ATOM 827 CA THR A 51 -9.376 -9.464 -0.458 1.00 0.00 C ATOM 828 C THR A 51 -8.983 -10.497 -1.513 1.00 0.00 C ATOM 829 O THR A 51 -9.797 -11.331 -1.911 1.00 0.00 O ATOM 830 CB THR A 51 -10.156 -8.324 -1.111 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.932 -7.104 -0.425 1.00 0.00 O ATOM 832 CG2 THR A 51 -11.651 -8.563 -1.145 1.00 0.00 C ATOM 0 H THR A 51 -7.745 -8.162 -0.248 1.00 0.00 H new ATOM 0 HA THR A 51 -10.010 -9.951 0.283 1.00 0.00 H new ATOM 0 HB THR A 51 -9.789 -8.274 -2.136 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.439 -6.387 -0.860 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.144 -7.716 -1.621 1.00 0.00 H new ATOM 0 HG22 THR A 51 -11.862 -9.471 -1.711 1.00 0.00 H new ATOM 0 HG23 THR A 51 -12.025 -8.675 -0.127 1.00 0.00 H new