USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=8 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= -0.0601 K(o=-0.06,f=-1.2) 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 112:sc= -2.97! 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) USER MOD Single : A 37 LYS NZ :NH3+ -161:sc= -0.0178 (180deg=-0.203) USER MOD Single : A 38 THR OG1 : rot 129:sc= -0.0233 USER MOD Single : A 44 THR OG1 : rot 58:sc= 1.28 USER MOD Single : A 46 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0791) USER MOD Single : A 50 LYS NZ :NH3+ -164:sc= -1.31 (180deg=-1.55) USER MOD Single : A 51 THR OG1 : rot -70:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.156 8.735 2.898 1.00 0.00 N ATOM 146 CA LEU A 9 3.474 7.399 2.414 1.00 0.00 C ATOM 147 C LEU A 9 3.955 6.543 3.569 1.00 0.00 C ATOM 148 O LEU A 9 3.522 5.407 3.747 1.00 0.00 O ATOM 149 CB LEU A 9 4.543 7.455 1.323 1.00 0.00 C ATOM 150 CG LEU A 9 4.072 8.028 -0.014 1.00 0.00 C ATOM 151 CD1 LEU A 9 2.843 7.283 -0.512 1.00 0.00 C ATOM 152 CD2 LEU A 9 3.779 9.514 0.119 1.00 0.00 C ATOM 0 HA LEU A 9 2.574 6.960 1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.378 8.055 1.684 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.923 6.447 1.156 1.00 0.00 H new ATOM 0 HG LEU A 9 4.870 7.898 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.523 7.705 -1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.086 6.229 -0.646 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.038 7.380 0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.445 9.906 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.998 9.666 0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.684 10.037 0.430 1.00 0.00 H new ATOM 164 N LYS A 10 4.850 7.123 4.360 1.00 0.00 N ATOM 165 CA LYS A 10 5.409 6.462 5.527 1.00 0.00 C ATOM 166 C LYS A 10 4.315 5.745 6.309 1.00 0.00 C ATOM 167 O LYS A 10 4.521 4.655 6.842 1.00 0.00 O ATOM 168 CB LYS A 10 6.098 7.502 6.402 1.00 0.00 C ATOM 169 CG LYS A 10 7.594 7.277 6.551 1.00 0.00 C ATOM 170 CD LYS A 10 7.941 6.695 7.915 1.00 0.00 C ATOM 171 CE LYS A 10 8.617 7.719 8.803 1.00 0.00 C ATOM 172 NZ LYS A 10 9.503 7.080 9.822 1.00 0.00 N ATOM 0 H LYS A 10 5.207 8.066 4.208 1.00 0.00 H new ATOM 0 HA LYS A 10 6.137 5.716 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.928 8.492 5.978 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.638 7.496 7.390 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.941 6.602 5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.120 8.222 6.414 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.033 6.335 8.399 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.597 5.834 7.788 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.205 8.400 8.188 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.859 8.318 9.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.945 7.816 10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.938 6.449 10.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.243 6.529 9.342 1.00 0.00 H new ATOM 186 N GLN A 11 3.147 6.372 6.358 1.00 0.00 N ATOM 187 CA GLN A 11 1.998 5.812 7.053 1.00 0.00 C ATOM 188 C GLN A 11 1.446 4.615 6.287 1.00 0.00 C ATOM 189 O GLN A 11 1.140 3.575 6.871 1.00 0.00 O ATOM 190 CB GLN A 11 0.915 6.881 7.212 1.00 0.00 C ATOM 191 CG GLN A 11 -0.365 6.371 7.852 1.00 0.00 C ATOM 192 CD GLN A 11 -0.265 6.275 9.361 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.408 7.083 10.003 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.934 5.284 9.937 1.00 0.00 N ATOM 0 H GLN A 11 2.971 7.276 5.920 1.00 0.00 H new ATOM 0 HA GLN A 11 2.314 5.476 8.041 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.311 7.698 7.815 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.680 7.294 6.231 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.188 7.035 7.588 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.604 5.389 7.444 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.479 4.637 9.367 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.903 5.169 10.950 1.00 0.00 H new ATOM 203 N ALA A 12 1.326 4.771 4.971 1.00 0.00 N ATOM 204 CA ALA A 12 0.816 3.707 4.117 1.00 0.00 C ATOM 205 C ALA A 12 1.802 2.548 4.039 1.00 0.00 C ATOM 206 O ALA A 12 1.414 1.384 4.135 1.00 0.00 O ATOM 207 CB ALA A 12 0.520 4.247 2.726 1.00 0.00 C ATOM 0 H ALA A 12 1.576 5.626 4.474 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.110 3.332 4.554 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.139 3.442 2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.226 5.038 2.794 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.435 4.648 2.289 1.00 0.00 H new ATOM 213 N LYS A 13 3.080 2.872 3.867 1.00 0.00 N ATOM 214 CA LYS A 13 4.117 1.843 3.780 1.00 0.00 C ATOM 215 C LYS A 13 4.230 1.084 5.099 1.00 0.00 C ATOM 216 O LYS A 13 4.183 -0.146 5.123 1.00 0.00 O ATOM 217 CB LYS A 13 5.481 2.447 3.411 1.00 0.00 C ATOM 218 CG LYS A 13 6.568 1.402 3.215 1.00 0.00 C ATOM 219 CD LYS A 13 7.906 1.882 3.755 1.00 0.00 C ATOM 220 CE LYS A 13 9.070 1.187 3.066 1.00 0.00 C ATOM 221 NZ LYS A 13 9.706 2.055 2.038 1.00 0.00 N ATOM 0 H LYS A 13 3.423 3.829 3.785 1.00 0.00 H new ATOM 0 HA LYS A 13 3.825 1.151 2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.377 3.029 2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.789 3.139 4.195 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.281 0.479 3.718 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.664 1.170 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.990 2.960 3.614 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.954 1.696 4.828 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.814 0.901 3.810 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.718 0.268 2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.495 1.544 1.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.003 2.307 1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.065 2.921 2.489 1.00 0.00 H new ATOM 235 N GLU A 14 4.372 1.825 6.196 1.00 0.00 N ATOM 236 CA GLU A 14 4.485 1.214 7.521 1.00 0.00 C ATOM 237 C GLU A 14 3.369 0.199 7.744 1.00 0.00 C ATOM 238 O GLU A 14 3.605 -0.897 8.256 1.00 0.00 O ATOM 239 CB GLU A 14 4.444 2.278 8.625 1.00 0.00 C ATOM 240 CG GLU A 14 5.720 3.099 8.731 1.00 0.00 C ATOM 241 CD GLU A 14 6.557 2.712 9.928 1.00 0.00 C ATOM 242 OE1 GLU A 14 5.977 2.446 11.003 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.799 2.682 9.801 1.00 0.00 O ATOM 0 H GLU A 14 4.412 2.844 6.195 1.00 0.00 H new ATOM 0 HA GLU A 14 5.446 0.702 7.566 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.605 2.949 8.440 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.256 1.790 9.581 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.308 2.970 7.823 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.464 4.156 8.797 1.00 0.00 H new ATOM 250 N GLU A 15 2.156 0.568 7.349 1.00 0.00 N ATOM 251 CA GLU A 15 1.004 -0.311 7.497 1.00 0.00 C ATOM 252 C GLU A 15 1.111 -1.497 6.545 1.00 0.00 C ATOM 253 O GLU A 15 0.667 -2.602 6.859 1.00 0.00 O ATOM 254 CB GLU A 15 -0.290 0.457 7.230 1.00 0.00 C ATOM 255 CG GLU A 15 -0.866 1.128 8.469 1.00 0.00 C ATOM 256 CD GLU A 15 -2.313 0.748 8.720 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.713 -0.365 8.317 1.00 0.00 O ATOM 258 OE2 GLU A 15 -3.045 1.563 9.320 1.00 0.00 O ATOM 0 H GLU A 15 1.946 1.471 6.924 1.00 0.00 H new ATOM 0 HA GLU A 15 0.988 -0.684 8.521 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.102 1.216 6.470 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.032 -0.228 6.820 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.267 0.854 9.337 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.792 2.210 8.359 1.00 0.00 H new ATOM 265 N ALA A 16 1.703 -1.259 5.380 1.00 0.00 N ATOM 266 CA ALA A 16 1.874 -2.305 4.376 1.00 0.00 C ATOM 267 C ALA A 16 2.567 -3.528 4.968 1.00 0.00 C ATOM 268 O ALA A 16 2.110 -4.657 4.794 1.00 0.00 O ATOM 269 CB ALA A 16 2.658 -1.770 3.186 1.00 0.00 C ATOM 0 H ALA A 16 2.074 -0.349 5.106 1.00 0.00 H new ATOM 0 HA ALA A 16 0.886 -2.614 4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.778 -2.560 2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.118 -0.934 2.741 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.639 -1.432 3.519 1.00 0.00 H new ATOM 275 N ILE A 17 3.671 -3.297 5.674 1.00 0.00 N ATOM 276 CA ILE A 17 4.416 -4.392 6.296 1.00 0.00 C ATOM 277 C ILE A 17 3.655 -4.956 7.493 1.00 0.00 C ATOM 278 O ILE A 17 3.450 -6.162 7.596 1.00 0.00 O ATOM 279 CB ILE A 17 5.830 -3.966 6.766 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.605 -3.281 5.633 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.603 -5.178 7.268 1.00 0.00 C ATOM 282 CD1 ILE A 17 6.285 -1.813 5.480 1.00 0.00 C ATOM 0 H ILE A 17 4.068 -2.370 5.830 1.00 0.00 H new ATOM 0 HA ILE A 17 4.527 -5.154 5.524 1.00 0.00 H new ATOM 0 HB ILE A 17 5.715 -3.251 7.581 1.00 0.00 H new ATOM 0 HG12 ILE A 17 7.674 -3.394 5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 17 6.386 -3.791 4.695 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.595 -4.867 7.596 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.069 -5.629 8.105 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.699 -5.907 6.464 1.00 0.00 H new ATOM 0 HD11 ILE A 17 6.870 -1.397 4.660 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.223 -1.693 5.266 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.530 -1.289 6.404 1.00 0.00 H new ATOM 294 N LYS A 18 3.236 -4.067 8.386 1.00 0.00 N ATOM 295 CA LYS A 18 2.495 -4.449 9.584 1.00 0.00 C ATOM 296 C LYS A 18 1.287 -5.300 9.232 1.00 0.00 C ATOM 297 O LYS A 18 1.075 -6.363 9.814 1.00 0.00 O ATOM 298 CB LYS A 18 2.046 -3.201 10.348 1.00 0.00 C ATOM 299 CG LYS A 18 1.314 -3.508 11.644 1.00 0.00 C ATOM 300 CD LYS A 18 1.071 -2.247 12.457 1.00 0.00 C ATOM 301 CE LYS A 18 0.721 -2.573 13.901 1.00 0.00 C ATOM 302 NZ LYS A 18 1.066 -1.456 14.824 1.00 0.00 N ATOM 0 H LYS A 18 3.399 -3.064 8.301 1.00 0.00 H new ATOM 0 HA LYS A 18 3.158 -5.039 10.216 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.920 -2.588 10.571 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.396 -2.607 9.706 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.361 -3.988 11.420 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.897 -4.216 12.234 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.961 -1.619 12.430 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.262 -1.673 12.006 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.345 -2.789 13.976 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.252 -3.474 14.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.812 -1.719 15.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.087 -1.266 14.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.540 -0.602 14.547 1.00 0.00 H new ATOM 316 N GLU A 19 0.500 -4.842 8.262 1.00 0.00 N ATOM 317 CA GLU A 19 -0.673 -5.591 7.834 1.00 0.00 C ATOM 318 C GLU A 19 -0.241 -6.961 7.356 1.00 0.00 C ATOM 319 O GLU A 19 -0.846 -7.975 7.705 1.00 0.00 O ATOM 320 CB GLU A 19 -1.427 -4.849 6.729 1.00 0.00 C ATOM 321 CG GLU A 19 -1.987 -3.506 7.171 1.00 0.00 C ATOM 322 CD GLU A 19 -3.330 -3.632 7.862 1.00 0.00 C ATOM 323 OE1 GLU A 19 -4.355 -3.722 7.153 1.00 0.00 O ATOM 324 OE2 GLU A 19 -3.357 -3.642 9.110 1.00 0.00 O ATOM 0 H GLU A 19 0.652 -3.965 7.763 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.353 -5.698 8.679 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.756 -4.693 5.884 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.245 -5.476 6.375 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.279 -3.026 7.847 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.089 -2.856 6.302 1.00 0.00 H new ATOM 331 N LEU A 20 0.842 -6.993 6.587 1.00 0.00 N ATOM 332 CA LEU A 20 1.379 -8.246 6.109 1.00 0.00 C ATOM 333 C LEU A 20 1.886 -9.045 7.297 1.00 0.00 C ATOM 334 O LEU A 20 1.826 -10.279 7.313 1.00 0.00 O ATOM 335 CB LEU A 20 2.509 -7.987 5.122 1.00 0.00 C ATOM 336 CG LEU A 20 2.390 -8.760 3.814 1.00 0.00 C ATOM 337 CD1 LEU A 20 1.555 -7.965 2.827 1.00 0.00 C ATOM 338 CD2 LEU A 20 3.766 -9.064 3.248 1.00 0.00 C ATOM 0 H LEU A 20 1.358 -6.166 6.287 1.00 0.00 H new ATOM 0 HA LEU A 20 0.601 -8.811 5.596 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.543 -6.921 4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.456 -8.243 5.597 1.00 0.00 H new ATOM 0 HG LEU A 20 1.893 -9.712 4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.471 -8.519 1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.561 -7.800 3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.033 -7.004 2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.661 -9.616 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.296 -8.131 3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.329 -9.664 3.963 1.00 0.00 H new ATOM 350 N VAL A 21 2.378 -8.321 8.304 1.00 0.00 N ATOM 351 CA VAL A 21 2.884 -8.943 9.518 1.00 0.00 C ATOM 352 C VAL A 21 1.735 -9.531 10.332 1.00 0.00 C ATOM 353 O VAL A 21 1.878 -10.578 10.964 1.00 0.00 O ATOM 354 CB VAL A 21 3.683 -7.964 10.408 1.00 0.00 C ATOM 355 CG1 VAL A 21 4.292 -8.701 11.593 1.00 0.00 C ATOM 356 CG2 VAL A 21 4.766 -7.264 9.600 1.00 0.00 C ATOM 0 H VAL A 21 2.435 -7.303 8.298 1.00 0.00 H new ATOM 0 HA VAL A 21 3.565 -9.731 9.197 1.00 0.00 H new ATOM 0 HB VAL A 21 2.997 -7.206 10.787 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.851 -7.998 12.210 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.498 -9.153 12.187 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.963 -9.480 11.231 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.316 -6.579 10.245 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.451 -8.006 9.190 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.307 -6.704 8.785 1.00 0.00 H new ATOM 366 N ASP A 22 0.591 -8.849 10.306 1.00 0.00 N ATOM 367 CA ASP A 22 -0.584 -9.308 11.040 1.00 0.00 C ATOM 368 C ASP A 22 -1.194 -10.543 10.379 1.00 0.00 C ATOM 369 O ASP A 22 -1.973 -11.268 10.999 1.00 0.00 O ATOM 370 CB ASP A 22 -1.626 -8.195 11.122 1.00 0.00 C ATOM 371 CG ASP A 22 -1.158 -7.028 11.971 1.00 0.00 C ATOM 372 OD1 ASP A 22 -1.088 -7.185 13.209 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.865 -5.958 11.399 1.00 0.00 O ATOM 0 H ASP A 22 0.454 -7.981 9.787 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.268 -9.577 12.048 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.856 -7.841 10.117 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.550 -8.596 11.538 1.00 0.00 H new ATOM 378 N ALA A 23 -0.840 -10.776 9.118 1.00 0.00 N ATOM 379 CA ALA A 23 -1.359 -11.915 8.375 1.00 0.00 C ATOM 380 C ALA A 23 -0.249 -12.631 7.611 1.00 0.00 C ATOM 381 O ALA A 23 0.228 -13.688 8.031 1.00 0.00 O ATOM 382 CB ALA A 23 -2.453 -11.462 7.417 1.00 0.00 C ATOM 0 H ALA A 23 -0.194 -10.188 8.591 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.782 -12.621 9.090 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.834 -12.322 6.867 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.265 -11.004 7.982 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.044 -10.735 6.716 1.00 0.00 H new ATOM 388 N GLY A 24 0.154 -12.053 6.486 1.00 0.00 N ATOM 389 CA GLY A 24 1.198 -12.644 5.670 1.00 0.00 C ATOM 390 C GLY A 24 0.924 -12.480 4.190 1.00 0.00 C ATOM 391 O GLY A 24 1.587 -11.694 3.512 1.00 0.00 O ATOM 0 H GLY A 24 -0.227 -11.179 6.122 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.154 -12.182 5.915 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.286 -13.704 5.907 1.00 0.00 H new ATOM 395 N THR A 25 -0.067 -13.214 3.692 1.00 0.00 N ATOM 396 CA THR A 25 -0.456 -13.147 2.284 1.00 0.00 C ATOM 397 C THR A 25 0.754 -13.088 1.354 1.00 0.00 C ATOM 398 O THR A 25 1.882 -13.359 1.762 1.00 0.00 O ATOM 399 CB THR A 25 -1.358 -11.932 2.048 1.00 0.00 C ATOM 400 OG1 THR A 25 -2.083 -12.082 0.844 1.00 0.00 O ATOM 401 CG2 THR A 25 -0.604 -10.619 1.978 1.00 0.00 C ATOM 0 H THR A 25 -0.620 -13.867 4.247 1.00 0.00 H new ATOM 0 HA THR A 25 -1.002 -14.061 2.052 1.00 0.00 H new ATOM 0 HB THR A 25 -2.023 -11.893 2.911 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.035 -12.198 1.047 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.308 -9.804 1.809 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.075 -10.453 2.916 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.113 -10.655 1.158 1.00 0.00 H new ATOM 409 N ALA A 26 0.505 -12.741 0.100 1.00 0.00 N ATOM 410 CA ALA A 26 1.559 -12.638 -0.898 1.00 0.00 C ATOM 411 C ALA A 26 2.380 -11.372 -0.691 1.00 0.00 C ATOM 412 O ALA A 26 1.994 -10.292 -1.134 1.00 0.00 O ATOM 413 CB ALA A 26 0.956 -12.658 -2.293 1.00 0.00 C ATOM 0 H ALA A 26 -0.427 -12.524 -0.253 1.00 0.00 H new ATOM 0 HA ALA A 26 2.225 -13.494 -0.788 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.751 -12.580 -3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.412 -13.591 -2.441 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.272 -11.817 -2.406 1.00 0.00 H new ATOM 419 N GLU A 27 3.512 -11.509 -0.012 1.00 0.00 N ATOM 420 CA GLU A 27 4.385 -10.370 0.259 1.00 0.00 C ATOM 421 C GLU A 27 4.770 -9.661 -1.032 1.00 0.00 C ATOM 422 O GLU A 27 5.009 -8.456 -1.032 1.00 0.00 O ATOM 423 CB GLU A 27 5.648 -10.832 0.993 1.00 0.00 C ATOM 424 CG GLU A 27 5.383 -11.857 2.086 1.00 0.00 C ATOM 425 CD GLU A 27 6.126 -11.552 3.373 1.00 0.00 C ATOM 426 OE1 GLU A 27 7.291 -11.109 3.295 1.00 0.00 O ATOM 427 OE2 GLU A 27 5.541 -11.751 4.458 1.00 0.00 O ATOM 0 H GLU A 27 3.848 -12.396 0.362 1.00 0.00 H new ATOM 0 HA GLU A 27 3.839 -9.669 0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.342 -11.258 0.269 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.139 -9.964 1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.313 -11.895 2.290 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.674 -12.845 1.729 1.00 0.00 H new ATOM 434 N LYS A 28 4.821 -10.406 -2.134 1.00 0.00 N ATOM 435 CA LYS A 28 5.166 -9.828 -3.430 1.00 0.00 C ATOM 436 C LYS A 28 4.427 -8.511 -3.648 1.00 0.00 C ATOM 437 O LYS A 28 4.960 -7.572 -4.245 1.00 0.00 O ATOM 438 CB LYS A 28 4.829 -10.809 -4.556 1.00 0.00 C ATOM 439 CG LYS A 28 6.000 -11.672 -4.979 1.00 0.00 C ATOM 440 CD LYS A 28 5.943 -13.043 -4.324 1.00 0.00 C ATOM 441 CE LYS A 28 7.231 -13.826 -4.543 1.00 0.00 C ATOM 442 NZ LYS A 28 7.110 -15.233 -4.092 1.00 0.00 N ATOM 0 H LYS A 28 4.629 -11.407 -2.155 1.00 0.00 H new ATOM 0 HA LYS A 28 6.238 -9.630 -3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.012 -11.453 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.471 -10.249 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.998 -11.785 -6.063 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.934 -11.178 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.764 -12.928 -3.255 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.102 -13.605 -4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.492 -13.806 -5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.046 -13.342 -4.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.008 -15.730 -4.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.886 -15.254 -3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.350 -15.704 -4.624 1.00 0.00 H new ATOM 456 N TYR A 29 3.200 -8.447 -3.142 1.00 0.00 N ATOM 457 CA TYR A 29 2.391 -7.245 -3.268 1.00 0.00 C ATOM 458 C TYR A 29 2.956 -6.134 -2.387 1.00 0.00 C ATOM 459 O TYR A 29 3.029 -4.979 -2.805 1.00 0.00 O ATOM 460 CB TYR A 29 0.939 -7.540 -2.891 1.00 0.00 C ATOM 461 CG TYR A 29 -0.012 -7.459 -4.050 1.00 0.00 C ATOM 462 CD1 TYR A 29 -0.195 -6.280 -4.756 1.00 0.00 C ATOM 463 CD2 TYR A 29 -0.729 -8.576 -4.432 1.00 0.00 C ATOM 464 CE1 TYR A 29 -1.072 -6.221 -5.820 1.00 0.00 C ATOM 465 CE2 TYR A 29 -1.606 -8.528 -5.489 1.00 0.00 C ATOM 466 CZ TYR A 29 -1.778 -7.350 -6.183 1.00 0.00 C ATOM 467 OH TYR A 29 -2.656 -7.299 -7.241 1.00 0.00 O ATOM 0 H TYR A 29 2.747 -9.212 -2.643 1.00 0.00 H new ATOM 0 HA TYR A 29 2.418 -6.913 -4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.881 -8.537 -2.454 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.622 -6.836 -2.122 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.356 -5.396 -4.470 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.598 -9.502 -3.891 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.205 -5.298 -6.365 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.159 -9.411 -5.775 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.070 -8.179 -7.365 1.00 0.00 H new ATOM 477 N ILE A 30 3.370 -6.494 -1.173 1.00 0.00 N ATOM 478 CA ILE A 30 3.947 -5.520 -0.253 1.00 0.00 C ATOM 479 C ILE A 30 5.174 -4.874 -0.897 1.00 0.00 C ATOM 480 O ILE A 30 5.465 -3.701 -0.676 1.00 0.00 O ATOM 481 CB ILE A 30 4.307 -6.167 1.115 1.00 0.00 C ATOM 482 CG1 ILE A 30 4.364 -5.110 2.227 1.00 0.00 C ATOM 483 CG2 ILE A 30 5.621 -6.943 1.054 1.00 0.00 C ATOM 484 CD1 ILE A 30 5.334 -3.983 1.950 1.00 0.00 C ATOM 0 H ILE A 30 3.317 -7.445 -0.808 1.00 0.00 H new ATOM 0 HA ILE A 30 3.203 -4.749 -0.052 1.00 0.00 H new ATOM 0 HB ILE A 30 3.514 -6.877 1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.367 -4.692 2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.643 -5.595 3.162 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.833 -7.378 2.031 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.540 -7.738 0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.430 -6.268 0.774 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.318 -3.277 2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.340 -4.388 1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.044 -3.471 1.032 1.00 0.00 H new ATOM 496 N LYS A 31 5.867 -5.652 -1.723 1.00 0.00 N ATOM 497 CA LYS A 31 7.039 -5.158 -2.429 1.00 0.00 C ATOM 498 C LYS A 31 6.611 -4.143 -3.483 1.00 0.00 C ATOM 499 O LYS A 31 7.341 -3.199 -3.788 1.00 0.00 O ATOM 500 CB LYS A 31 7.793 -6.318 -3.083 1.00 0.00 C ATOM 501 CG LYS A 31 9.082 -5.896 -3.769 1.00 0.00 C ATOM 502 CD LYS A 31 10.159 -6.961 -3.633 1.00 0.00 C ATOM 503 CE LYS A 31 11.543 -6.342 -3.535 1.00 0.00 C ATOM 504 NZ LYS A 31 12.554 -7.325 -3.059 1.00 0.00 N ATOM 0 H LYS A 31 5.636 -6.626 -1.918 1.00 0.00 H new ATOM 0 HA LYS A 31 7.706 -4.673 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.023 -7.065 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.142 -6.797 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.888 -5.705 -4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.437 -4.961 -3.336 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.965 -7.565 -2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.119 -7.632 -4.491 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.840 -5.959 -4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.514 -5.492 -2.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.486 -6.866 -3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.284 -7.672 -2.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.600 -8.125 -3.722 1.00 0.00 H new ATOM 518 N LEU A 32 5.412 -4.346 -4.026 1.00 0.00 N ATOM 519 CA LEU A 32 4.863 -3.449 -5.037 1.00 0.00 C ATOM 520 C LEU A 32 4.504 -2.098 -4.422 1.00 0.00 C ATOM 521 O LEU A 32 4.579 -1.064 -5.084 1.00 0.00 O ATOM 522 CB LEU A 32 3.620 -4.076 -5.679 1.00 0.00 C ATOM 523 CG LEU A 32 3.564 -3.984 -7.206 1.00 0.00 C ATOM 524 CD1 LEU A 32 4.412 -5.078 -7.838 1.00 0.00 C ATOM 525 CD2 LEU A 32 2.125 -4.076 -7.692 1.00 0.00 C ATOM 0 H LEU A 32 4.802 -5.126 -3.781 1.00 0.00 H new ATOM 0 HA LEU A 32 5.621 -3.291 -5.804 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.572 -5.126 -5.391 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.734 -3.592 -5.268 1.00 0.00 H new ATOM 0 HG LEU A 32 3.969 -3.018 -7.508 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.360 -4.997 -8.924 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.447 -4.968 -7.515 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.037 -6.054 -7.529 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.103 -4.009 -8.780 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.695 -5.027 -7.378 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.544 -3.258 -7.266 1.00 0.00 H new ATOM 537 N ILE A 33 4.106 -2.120 -3.153 1.00 0.00 N ATOM 538 CA ILE A 33 3.725 -0.899 -2.447 1.00 0.00 C ATOM 539 C ILE A 33 4.953 -0.074 -2.065 1.00 0.00 C ATOM 540 O ILE A 33 4.878 1.151 -1.973 1.00 0.00 O ATOM 541 CB ILE A 33 2.871 -1.203 -1.187 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.750 -1.417 0.051 1.00 0.00 C ATOM 543 CG2 ILE A 33 1.991 -2.420 -1.425 1.00 0.00 C ATOM 544 CD1 ILE A 33 3.922 -0.171 0.891 1.00 0.00 C ATOM 0 H ILE A 33 4.039 -2.969 -2.592 1.00 0.00 H new ATOM 0 HA ILE A 33 3.114 -0.315 -3.135 1.00 0.00 H new ATOM 0 HB ILE A 33 2.237 -0.337 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.312 -2.203 0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.731 -1.770 -0.266 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.398 -2.621 -0.533 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.326 -2.229 -2.267 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.617 -3.284 -1.646 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.555 -0.396 1.750 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.388 0.611 0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.947 0.171 1.238 1.00 0.00 H new ATOM 556 N ALA A 34 6.079 -0.755 -1.841 1.00 0.00 N ATOM 557 CA ALA A 34 7.330 -0.089 -1.468 1.00 0.00 C ATOM 558 C ALA A 34 7.501 1.232 -2.213 1.00 0.00 C ATOM 559 O ALA A 34 7.945 2.227 -1.641 1.00 0.00 O ATOM 560 CB ALA A 34 8.514 -1.005 -1.737 1.00 0.00 C ATOM 0 H ALA A 34 6.151 -1.770 -1.912 1.00 0.00 H new ATOM 0 HA ALA A 34 7.287 0.133 -0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.437 -0.498 -1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.408 -1.918 -1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.546 -1.256 -2.797 1.00 0.00 H new ATOM 566 N ASN A 35 7.134 1.232 -3.489 1.00 0.00 N ATOM 567 CA ASN A 35 7.230 2.430 -4.314 1.00 0.00 C ATOM 568 C ASN A 35 5.838 2.966 -4.630 1.00 0.00 C ATOM 569 O ASN A 35 5.648 4.174 -4.784 1.00 0.00 O ATOM 570 CB ASN A 35 7.983 2.124 -5.611 1.00 0.00 C ATOM 571 CG ASN A 35 8.864 3.276 -6.053 1.00 0.00 C ATOM 572 OD1 ASN A 35 8.399 4.215 -6.698 1.00 0.00 O ATOM 573 ND2 ASN A 35 10.140 3.207 -5.701 1.00 0.00 N ATOM 0 H ASN A 35 6.767 0.414 -3.975 1.00 0.00 H new ATOM 0 HA ASN A 35 7.782 3.190 -3.760 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.596 1.234 -5.471 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.266 1.895 -6.399 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.783 3.953 -5.965 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.479 2.408 -5.166 1.00 0.00 H new ATOM 580 N ALA A 36 4.867 2.057 -4.713 1.00 0.00 N ATOM 581 CA ALA A 36 3.478 2.418 -4.999 1.00 0.00 C ATOM 582 C ALA A 36 3.380 3.525 -6.057 1.00 0.00 C ATOM 583 O ALA A 36 3.724 3.310 -7.219 1.00 0.00 O ATOM 584 CB ALA A 36 2.772 2.816 -3.709 1.00 0.00 C ATOM 0 H ALA A 36 5.019 1.056 -4.585 1.00 0.00 H new ATOM 0 HA ALA A 36 2.977 1.545 -5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 36 1.738 3.084 -3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.790 1.979 -3.011 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.282 3.670 -3.264 1.00 0.00 H new ATOM 590 N LYS A 37 2.914 4.706 -5.649 1.00 0.00 N ATOM 591 CA LYS A 37 2.774 5.839 -6.559 1.00 0.00 C ATOM 592 C LYS A 37 2.205 7.040 -5.815 1.00 0.00 C ATOM 593 O LYS A 37 2.629 8.177 -6.022 1.00 0.00 O ATOM 594 CB LYS A 37 1.864 5.476 -7.734 1.00 0.00 C ATOM 595 CG LYS A 37 1.799 6.552 -8.806 1.00 0.00 C ATOM 596 CD LYS A 37 0.386 6.725 -9.339 1.00 0.00 C ATOM 597 CE LYS A 37 0.153 5.885 -10.583 1.00 0.00 C ATOM 598 NZ LYS A 37 0.887 6.421 -11.762 1.00 0.00 N ATOM 0 H LYS A 37 2.627 4.901 -4.690 1.00 0.00 H new ATOM 0 HA LYS A 37 3.760 6.093 -6.948 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.217 4.548 -8.183 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.858 5.287 -7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.152 7.498 -8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.468 6.291 -9.626 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.332 6.443 -8.569 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.209 7.776 -9.570 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.471 4.860 -10.393 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.914 5.852 -10.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.468 6.040 -12.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.820 7.459 -11.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.887 6.140 -11.706 1.00 0.00 H new ATOM 612 N THR A 38 1.241 6.770 -4.940 1.00 0.00 N ATOM 613 CA THR A 38 0.603 7.811 -4.147 1.00 0.00 C ATOM 614 C THR A 38 0.216 7.267 -2.776 1.00 0.00 C ATOM 615 O THR A 38 0.699 6.214 -2.362 1.00 0.00 O ATOM 616 CB THR A 38 -0.635 8.350 -4.870 1.00 0.00 C ATOM 617 OG1 THR A 38 -0.571 8.063 -6.255 1.00 0.00 O ATOM 618 CG2 THR A 38 -0.812 9.846 -4.719 1.00 0.00 C ATOM 0 H THR A 38 0.884 5.831 -4.763 1.00 0.00 H new ATOM 0 HA THR A 38 1.311 8.629 -4.013 1.00 0.00 H new ATOM 0 HB THR A 38 -1.483 7.851 -4.402 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.406 7.635 -6.539 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.707 10.162 -5.255 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.914 10.096 -3.663 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.057 10.359 -5.130 1.00 0.00 H new ATOM 626 N VAL A 39 -0.655 7.982 -2.074 1.00 0.00 N ATOM 627 CA VAL A 39 -1.097 7.554 -0.753 1.00 0.00 C ATOM 628 C VAL A 39 -2.118 6.426 -0.855 1.00 0.00 C ATOM 629 O VAL A 39 -1.939 5.354 -0.270 1.00 0.00 O ATOM 630 CB VAL A 39 -1.717 8.721 0.038 1.00 0.00 C ATOM 631 CG1 VAL A 39 -1.994 8.306 1.475 1.00 0.00 C ATOM 632 CG2 VAL A 39 -0.807 9.937 -0.007 1.00 0.00 C ATOM 0 H VAL A 39 -1.068 8.857 -2.396 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.213 7.196 -0.225 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.666 8.988 -0.427 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.432 9.144 2.018 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -2.688 7.466 1.484 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.061 8.011 1.955 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.261 10.752 0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.158 9.685 0.432 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.665 10.247 -1.042 1.00 0.00 H new ATOM 642 N GLU A 40 -3.186 6.668 -1.606 1.00 0.00 N ATOM 643 CA GLU A 40 -4.234 5.670 -1.787 1.00 0.00 C ATOM 644 C GLU A 40 -3.706 4.457 -2.544 1.00 0.00 C ATOM 645 O GLU A 40 -4.166 3.335 -2.338 1.00 0.00 O ATOM 646 CB GLU A 40 -5.435 6.280 -2.523 1.00 0.00 C ATOM 647 CG GLU A 40 -5.235 6.432 -4.025 1.00 0.00 C ATOM 648 CD GLU A 40 -4.036 7.293 -4.372 1.00 0.00 C ATOM 649 OE1 GLU A 40 -3.771 8.265 -3.634 1.00 0.00 O ATOM 650 OE2 GLU A 40 -3.363 6.995 -5.380 1.00 0.00 O ATOM 0 H GLU A 40 -3.349 7.546 -2.099 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.561 5.339 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.311 5.656 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.650 7.259 -2.095 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.111 5.446 -4.472 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.131 6.870 -4.464 1.00 0.00 H new ATOM 657 N GLY A 41 -2.731 4.688 -3.419 1.00 0.00 N ATOM 658 CA GLY A 41 -2.155 3.603 -4.188 1.00 0.00 C ATOM 659 C GLY A 41 -1.548 2.536 -3.299 1.00 0.00 C ATOM 660 O GLY A 41 -1.604 1.347 -3.614 1.00 0.00 O ATOM 0 H GLY A 41 -2.331 5.607 -3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.925 3.156 -4.817 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.389 3.998 -4.855 1.00 0.00 H new ATOM 664 N VAL A 42 -0.972 2.962 -2.179 1.00 0.00 N ATOM 665 CA VAL A 42 -0.358 2.033 -1.239 1.00 0.00 C ATOM 666 C VAL A 42 -1.422 1.353 -0.388 1.00 0.00 C ATOM 667 O VAL A 42 -1.410 0.133 -0.216 1.00 0.00 O ATOM 668 CB VAL A 42 0.656 2.734 -0.308 1.00 0.00 C ATOM 669 CG1 VAL A 42 1.678 1.739 0.226 1.00 0.00 C ATOM 670 CG2 VAL A 42 1.354 3.884 -1.025 1.00 0.00 C ATOM 0 H VAL A 42 -0.918 3.942 -1.902 1.00 0.00 H new ATOM 0 HA VAL A 42 0.176 1.291 -1.833 1.00 0.00 H new ATOM 0 HB VAL A 42 0.104 3.146 0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.382 2.255 0.879 1.00 0.00 H new ATOM 0 HG12 VAL A 42 1.166 0.958 0.789 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.219 1.290 -0.607 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.062 4.360 -0.346 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.887 3.500 -1.895 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.613 4.615 -1.347 1.00 0.00 H new ATOM 680 N TRP A 43 -2.354 2.148 0.131 1.00 0.00 N ATOM 681 CA TRP A 43 -3.434 1.617 0.954 1.00 0.00 C ATOM 682 C TRP A 43 -4.261 0.609 0.162 1.00 0.00 C ATOM 683 O TRP A 43 -4.853 -0.308 0.731 1.00 0.00 O ATOM 684 CB TRP A 43 -4.340 2.746 1.451 1.00 0.00 C ATOM 685 CG TRP A 43 -3.645 3.730 2.339 1.00 0.00 C ATOM 686 CD1 TRP A 43 -3.370 5.039 2.067 1.00 0.00 C ATOM 687 CD2 TRP A 43 -3.143 3.477 3.648 1.00 0.00 C ATOM 688 NE1 TRP A 43 -2.721 5.615 3.133 1.00 0.00 N ATOM 689 CE2 TRP A 43 -2.570 4.674 4.118 1.00 0.00 C ATOM 690 CE3 TRP A 43 -3.123 2.351 4.465 1.00 0.00 C ATOM 691 CZ2 TRP A 43 -1.984 4.770 5.378 1.00 0.00 C ATOM 692 CZ3 TRP A 43 -2.542 2.445 5.717 1.00 0.00 C ATOM 693 CH2 TRP A 43 -1.980 3.649 6.162 1.00 0.00 C ATOM 0 H TRP A 43 -2.382 3.159 -0.004 1.00 0.00 H new ATOM 0 HA TRP A 43 -2.988 1.117 1.814 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.752 3.274 0.591 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -5.181 2.313 1.992 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.625 5.548 1.149 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -2.404 6.583 3.183 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -3.554 1.420 4.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.549 5.696 5.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -2.521 1.578 6.361 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.534 3.693 7.145 1.00 0.00 H new ATOM 704 N THR A 44 -4.295 0.788 -1.155 1.00 0.00 N ATOM 705 CA THR A 44 -5.048 -0.103 -2.029 1.00 0.00 C ATOM 706 C THR A 44 -4.289 -1.403 -2.274 1.00 0.00 C ATOM 707 O THR A 44 -4.892 -2.468 -2.380 1.00 0.00 O ATOM 708 CB THR A 44 -5.343 0.587 -3.363 1.00 0.00 C ATOM 709 OG1 THR A 44 -6.019 1.812 -3.154 1.00 0.00 O ATOM 710 CG2 THR A 44 -6.189 -0.253 -4.295 1.00 0.00 C ATOM 0 H THR A 44 -3.809 1.543 -1.640 1.00 0.00 H new ATOM 0 HA THR A 44 -5.989 -0.343 -1.534 1.00 0.00 H new ATOM 0 HB THR A 44 -4.370 0.748 -3.828 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.479 2.389 -2.574 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.361 0.294 -5.222 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.671 -1.186 -4.515 1.00 0.00 H new ATOM 0 HG23 THR A 44 -7.145 -0.472 -3.820 1.00 0.00 H new ATOM 718 N LEU A 45 -2.966 -1.311 -2.364 1.00 0.00 N ATOM 719 CA LEU A 45 -2.137 -2.491 -2.602 1.00 0.00 C ATOM 720 C LEU A 45 -2.259 -3.491 -1.449 1.00 0.00 C ATOM 721 O LEU A 45 -2.540 -4.672 -1.672 1.00 0.00 O ATOM 722 CB LEU A 45 -0.674 -2.091 -2.817 1.00 0.00 C ATOM 723 CG LEU A 45 -0.425 -1.209 -4.043 1.00 0.00 C ATOM 724 CD1 LEU A 45 0.753 -0.276 -3.807 1.00 0.00 C ATOM 725 CD2 LEU A 45 -0.199 -2.061 -5.282 1.00 0.00 C ATOM 0 H LEU A 45 -2.446 -0.438 -2.277 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.497 -2.977 -3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.322 -1.564 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.074 -2.996 -2.910 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.313 -0.598 -4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.911 0.341 -4.691 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.544 0.365 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.649 -0.864 -3.610 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.024 -1.414 -6.142 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.668 -2.703 -5.129 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.079 -2.677 -5.465 1.00 0.00 H new ATOM 736 N LYS A 46 -2.064 -3.018 -0.217 1.00 0.00 N ATOM 737 CA LYS A 46 -2.171 -3.886 0.954 1.00 0.00 C ATOM 738 C LYS A 46 -3.602 -4.390 1.112 1.00 0.00 C ATOM 739 O LYS A 46 -3.834 -5.566 1.409 1.00 0.00 O ATOM 740 CB LYS A 46 -1.732 -3.142 2.222 1.00 0.00 C ATOM 741 CG LYS A 46 -2.207 -1.698 2.290 1.00 0.00 C ATOM 742 CD LYS A 46 -2.806 -1.371 3.649 1.00 0.00 C ATOM 743 CE LYS A 46 -4.304 -1.626 3.674 1.00 0.00 C ATOM 744 NZ LYS A 46 -4.969 -0.906 4.795 1.00 0.00 N ATOM 0 H LYS A 46 -1.833 -2.047 -0.006 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.510 -4.740 0.807 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.107 -3.678 3.094 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.644 -3.159 2.282 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.370 -1.029 2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.950 -1.521 1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.320 -1.974 4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.610 -0.327 3.893 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.742 -1.309 2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.489 -2.696 3.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.936 -1.270 4.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.430 -1.055 5.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.007 0.111 4.581 1.00 0.00 H new ATOM 758 N ASP A 47 -4.562 -3.494 0.901 1.00 0.00 N ATOM 759 CA ASP A 47 -5.974 -3.837 1.009 1.00 0.00 C ATOM 760 C ASP A 47 -6.411 -4.712 -0.162 1.00 0.00 C ATOM 761 O ASP A 47 -7.379 -5.467 -0.060 1.00 0.00 O ATOM 762 CB ASP A 47 -6.827 -2.567 1.053 1.00 0.00 C ATOM 763 CG ASP A 47 -8.208 -2.820 1.626 1.00 0.00 C ATOM 764 OD1 ASP A 47 -9.122 -3.161 0.846 1.00 0.00 O ATOM 765 OD2 ASP A 47 -8.376 -2.677 2.855 1.00 0.00 O ATOM 0 H ASP A 47 -4.385 -2.521 0.653 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.117 -4.396 1.934 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.320 -1.812 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.923 -2.161 0.046 1.00 0.00 H new ATOM 770 N GLU A 48 -5.689 -4.604 -1.274 1.00 0.00 N ATOM 771 CA GLU A 48 -5.999 -5.381 -2.467 1.00 0.00 C ATOM 772 C GLU A 48 -5.693 -6.854 -2.245 1.00 0.00 C ATOM 773 O GLU A 48 -6.359 -7.727 -2.804 1.00 0.00 O ATOM 774 CB GLU A 48 -5.202 -4.859 -3.665 1.00 0.00 C ATOM 775 CG GLU A 48 -5.954 -3.832 -4.497 1.00 0.00 C ATOM 776 CD GLU A 48 -6.179 -4.287 -5.927 1.00 0.00 C ATOM 777 OE1 GLU A 48 -5.364 -5.089 -6.428 1.00 0.00 O ATOM 778 OE2 GLU A 48 -7.168 -3.840 -6.542 1.00 0.00 O ATOM 0 H GLU A 48 -4.885 -3.985 -1.372 1.00 0.00 H new ATOM 0 HA GLU A 48 -7.064 -5.274 -2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.274 -4.414 -3.307 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -4.928 -5.700 -4.302 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -6.917 -3.627 -4.030 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -5.396 -2.896 -4.502 1.00 0.00 H new ATOM 785 N ILE A 49 -4.687 -7.129 -1.422 1.00 0.00 N ATOM 786 CA ILE A 49 -4.307 -8.505 -1.131 1.00 0.00 C ATOM 787 C ILE A 49 -5.212 -9.100 -0.061 1.00 0.00 C ATOM 788 O ILE A 49 -5.592 -10.269 -0.133 1.00 0.00 O ATOM 789 CB ILE A 49 -2.843 -8.627 -0.656 1.00 0.00 C ATOM 790 CG1 ILE A 49 -1.942 -7.607 -1.356 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.333 -10.037 -0.906 1.00 0.00 C ATOM 792 CD1 ILE A 49 -1.070 -6.824 -0.399 1.00 0.00 C ATOM 0 H ILE A 49 -4.124 -6.423 -0.948 1.00 0.00 H new ATOM 0 HA ILE A 49 -4.414 -9.053 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.815 -8.418 0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.307 -8.126 -2.074 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.562 -6.913 -1.923 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.300 -10.115 -0.568 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.949 -10.749 -0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.384 -10.259 -1.972 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.456 -6.119 -0.960 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.700 -6.278 0.304 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.425 -7.510 0.150 1.00 0.00 H new ATOM 804 N LYS A 50 -5.556 -8.287 0.936 1.00 0.00 N ATOM 805 CA LYS A 50 -6.419 -8.741 2.019 1.00 0.00 C ATOM 806 C LYS A 50 -7.839 -8.982 1.519 1.00 0.00 C ATOM 807 O LYS A 50 -8.561 -9.826 2.052 1.00 0.00 O ATOM 808 CB LYS A 50 -6.425 -7.718 3.158 1.00 0.00 C ATOM 809 CG LYS A 50 -6.006 -8.302 4.496 1.00 0.00 C ATOM 810 CD LYS A 50 -4.492 -8.374 4.617 1.00 0.00 C ATOM 811 CE LYS A 50 -4.047 -9.657 5.301 1.00 0.00 C ATOM 812 NZ LYS A 50 -3.190 -10.490 4.412 1.00 0.00 N ATOM 0 H LYS A 50 -5.251 -7.317 1.014 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.025 -9.685 2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.755 -6.897 2.903 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.425 -7.296 3.252 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.409 -7.691 5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -6.430 -9.300 4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.044 -8.315 3.625 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.130 -7.515 5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -3.498 -9.412 6.210 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.923 -10.231 5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.130 -11.456 4.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.604 -10.519 3.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.237 -10.078 4.363 1.00 0.00 H new ATOM 826 N THR A 51 -8.234 -8.239 0.490 1.00 0.00 N ATOM 827 CA THR A 51 -9.567 -8.376 -0.085 1.00 0.00 C ATOM 828 C THR A 51 -9.525 -9.230 -1.348 1.00 0.00 C ATOM 829 O THR A 51 -10.417 -10.046 -1.587 1.00 0.00 O ATOM 830 CB THR A 51 -10.153 -6.999 -0.405 1.00 0.00 C ATOM 831 OG1 THR A 51 -9.377 -6.341 -1.391 1.00 0.00 O ATOM 832 CG2 THR A 51 -10.235 -6.088 0.800 1.00 0.00 C ATOM 0 H THR A 51 -7.650 -7.536 0.037 1.00 0.00 H new ATOM 0 HA THR A 51 -10.204 -8.871 0.648 1.00 0.00 H new ATOM 0 HB THR A 51 -11.165 -7.192 -0.762 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.510 -6.088 -1.010 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.659 -5.129 0.503 1.00 0.00 H new ATOM 0 HG22 THR A 51 -10.869 -6.545 1.560 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.236 -5.932 1.207 1.00 0.00 H new