USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 369 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= -0.0181 X(o=-0.018,f=-0.36) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -175:sc= 0.941 (180deg=0.918) 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= -0.0245 K(o=-0.025,f=-1.1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -170:sc= 0.348 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0986) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 68:sc= 0.0242 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 1.029 12.243 2.879 1.00 0.00 N ATOM 146 CA LEU A 9 1.825 11.348 2.047 1.00 0.00 C ATOM 147 C LEU A 9 2.606 10.355 2.899 1.00 0.00 C ATOM 148 O LEU A 9 2.525 9.145 2.690 1.00 0.00 O ATOM 149 CB LEU A 9 2.779 12.156 1.159 1.00 0.00 C ATOM 150 CG LEU A 9 3.749 11.321 0.314 1.00 0.00 C ATOM 151 CD1 LEU A 9 2.972 10.409 -0.626 1.00 0.00 C ATOM 152 CD2 LEU A 9 4.667 12.246 -0.470 1.00 0.00 C ATOM 0 HA LEU A 9 1.144 10.783 1.411 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.186 12.781 0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.359 12.827 1.793 1.00 0.00 H new ATOM 0 HG LEU A 9 4.356 10.697 0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.670 9.821 -1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.339 9.740 -0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.350 11.013 -1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.356 11.652 -1.070 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.070 12.881 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.233 12.869 0.222 1.00 0.00 H new ATOM 164 N LYS A 10 3.362 10.875 3.860 1.00 0.00 N ATOM 165 CA LYS A 10 4.233 10.044 4.683 1.00 0.00 C ATOM 166 C LYS A 10 3.447 8.939 5.375 1.00 0.00 C ATOM 167 O LYS A 10 3.888 7.790 5.429 1.00 0.00 O ATOM 168 CB LYS A 10 4.964 10.898 5.722 1.00 0.00 C ATOM 169 CG LYS A 10 5.932 10.123 6.604 1.00 0.00 C ATOM 170 CD LYS A 10 6.682 11.050 7.549 1.00 0.00 C ATOM 171 CE LYS A 10 7.621 10.272 8.459 1.00 0.00 C ATOM 172 NZ LYS A 10 8.357 11.166 9.394 1.00 0.00 N ATOM 0 H LYS A 10 3.389 11.869 4.088 1.00 0.00 H new ATOM 0 HA LYS A 10 4.968 9.580 4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.513 11.686 5.206 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.225 11.388 6.357 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.385 9.377 7.181 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.644 9.583 5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.252 11.777 6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.969 11.611 8.153 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.049 9.541 9.031 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.335 9.715 7.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.986 10.597 9.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.923 11.848 8.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.677 11.679 9.991 1.00 0.00 H new ATOM 186 N GLN A 11 2.279 9.290 5.901 1.00 0.00 N ATOM 187 CA GLN A 11 1.435 8.331 6.603 1.00 0.00 C ATOM 188 C GLN A 11 0.964 7.225 5.668 1.00 0.00 C ATOM 189 O GLN A 11 1.164 6.041 5.939 1.00 0.00 O ATOM 190 CB GLN A 11 0.224 9.036 7.221 1.00 0.00 C ATOM 191 CG GLN A 11 -0.684 8.121 8.027 1.00 0.00 C ATOM 192 CD GLN A 11 -0.007 7.587 9.274 1.00 0.00 C ATOM 193 OE1 GLN A 11 0.685 8.321 9.984 1.00 0.00 O ATOM 194 NE2 GLN A 11 -0.197 6.300 9.545 1.00 0.00 N ATOM 0 H GLN A 11 1.895 10.234 5.854 1.00 0.00 H new ATOM 0 HA GLN A 11 2.032 7.882 7.396 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.576 9.841 7.867 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.359 9.498 6.424 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.585 8.666 8.311 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.000 7.285 7.402 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.777 5.730 8.930 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.238 5.883 10.368 1.00 0.00 H new ATOM 203 N ALA A 12 0.335 7.617 4.564 1.00 0.00 N ATOM 204 CA ALA A 12 -0.186 6.658 3.597 1.00 0.00 C ATOM 205 C ALA A 12 0.939 5.867 2.945 1.00 0.00 C ATOM 206 O ALA A 12 0.763 4.704 2.581 1.00 0.00 O ATOM 207 CB ALA A 12 -1.019 7.370 2.541 1.00 0.00 C ATOM 0 H ALA A 12 0.174 8.593 4.317 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.824 5.954 4.131 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.401 6.641 1.826 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.854 7.881 3.020 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.399 8.099 2.019 1.00 0.00 H new ATOM 213 N LYS A 13 2.097 6.503 2.800 1.00 0.00 N ATOM 214 CA LYS A 13 3.253 5.859 2.185 1.00 0.00 C ATOM 215 C LYS A 13 3.744 4.691 3.029 1.00 0.00 C ATOM 216 O LYS A 13 3.774 3.549 2.567 1.00 0.00 O ATOM 217 CB LYS A 13 4.381 6.871 1.980 1.00 0.00 C ATOM 218 CG LYS A 13 5.654 6.281 1.388 1.00 0.00 C ATOM 219 CD LYS A 13 6.762 7.321 1.309 1.00 0.00 C ATOM 220 CE LYS A 13 8.047 6.721 0.758 1.00 0.00 C ATOM 221 NZ LYS A 13 9.158 7.711 0.737 1.00 0.00 N ATOM 0 H LYS A 13 2.260 7.464 3.100 1.00 0.00 H new ATOM 0 HA LYS A 13 2.944 5.472 1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.025 7.666 1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.620 7.330 2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.985 5.440 1.997 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.447 5.891 0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.443 8.148 0.674 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.947 7.734 2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.337 5.863 1.365 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.871 6.351 -0.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.015 7.263 0.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.893 8.518 0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.344 8.045 1.704 1.00 0.00 H new ATOM 235 N GLU A 14 4.130 4.980 4.266 1.00 0.00 N ATOM 236 CA GLU A 14 4.682 3.964 5.154 1.00 0.00 C ATOM 237 C GLU A 14 3.660 2.874 5.447 1.00 0.00 C ATOM 238 O GLU A 14 4.012 1.703 5.592 1.00 0.00 O ATOM 239 CB GLU A 14 5.162 4.599 6.461 1.00 0.00 C ATOM 240 CG GLU A 14 6.405 5.467 6.320 1.00 0.00 C ATOM 241 CD GLU A 14 6.767 6.120 7.624 1.00 0.00 C ATOM 242 OE1 GLU A 14 6.035 5.958 8.572 1.00 0.00 O ATOM 243 OE2 GLU A 14 7.828 6.692 7.705 1.00 0.00 O ATOM 0 H GLU A 14 4.071 5.911 4.678 1.00 0.00 H new ATOM 0 HA GLU A 14 5.533 3.507 4.649 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.356 5.205 6.874 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.367 3.807 7.182 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.239 4.857 5.972 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.233 6.232 5.563 1.00 0.00 H new ATOM 250 N GLU A 15 2.394 3.264 5.533 1.00 0.00 N ATOM 251 CA GLU A 15 1.305 2.306 5.683 1.00 0.00 C ATOM 252 C GLU A 15 1.274 1.320 4.523 1.00 0.00 C ATOM 253 O GLU A 15 1.265 0.107 4.728 1.00 0.00 O ATOM 254 CB GLU A 15 -0.038 3.033 5.791 1.00 0.00 C ATOM 255 CG GLU A 15 -0.358 3.559 7.182 1.00 0.00 C ATOM 256 CD GLU A 15 -0.484 2.437 8.175 1.00 0.00 C ATOM 257 OE1 GLU A 15 -1.129 1.464 7.866 1.00 0.00 O ATOM 258 OE2 GLU A 15 0.160 2.500 9.197 1.00 0.00 O ATOM 0 H GLU A 15 2.096 4.239 5.501 1.00 0.00 H new ATOM 0 HA GLU A 15 1.479 1.746 6.602 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.043 3.868 5.090 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.831 2.353 5.482 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.426 4.245 7.503 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.287 4.128 7.153 1.00 0.00 H new ATOM 265 N ALA A 16 1.258 1.848 3.304 1.00 0.00 N ATOM 266 CA ALA A 16 1.218 1.015 2.109 1.00 0.00 C ATOM 267 C ALA A 16 2.448 0.122 2.017 1.00 0.00 C ATOM 268 O ALA A 16 2.367 -1.019 1.562 1.00 0.00 O ATOM 269 CB ALA A 16 1.094 1.881 0.863 1.00 0.00 C ATOM 0 H ALA A 16 1.272 2.851 3.118 1.00 0.00 H new ATOM 0 HA ALA A 16 0.341 0.371 2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.065 1.244 -0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.177 2.468 0.917 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.951 2.552 0.799 1.00 0.00 H new ATOM 275 N ILE A 17 3.588 0.648 2.454 1.00 0.00 N ATOM 276 CA ILE A 17 4.830 -0.116 2.465 1.00 0.00 C ATOM 277 C ILE A 17 4.720 -1.333 3.375 1.00 0.00 C ATOM 278 O ILE A 17 5.113 -2.437 3.001 1.00 0.00 O ATOM 279 CB ILE A 17 6.021 0.747 2.920 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.350 1.803 1.862 1.00 0.00 C ATOM 281 CG2 ILE A 17 7.234 -0.125 3.200 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.324 2.858 2.334 1.00 0.00 C ATOM 0 H ILE A 17 3.677 1.601 2.805 1.00 0.00 H new ATOM 0 HA ILE A 17 5.004 -0.446 1.441 1.00 0.00 H new ATOM 0 HB ILE A 17 5.746 1.258 3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.764 1.307 0.984 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.426 2.289 1.548 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.066 0.502 3.520 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.994 -0.840 3.987 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.513 -0.663 2.294 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.507 3.570 1.529 1.00 0.00 H new ATOM 0 HD12 ILE A 17 6.905 3.382 3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 17 8.263 2.384 2.620 1.00 0.00 H new ATOM 294 N LYS A 18 4.181 -1.123 4.572 1.00 0.00 N ATOM 295 CA LYS A 18 4.022 -2.201 5.539 1.00 0.00 C ATOM 296 C LYS A 18 3.060 -3.266 5.025 1.00 0.00 C ATOM 297 O LYS A 18 3.216 -4.451 5.318 1.00 0.00 O ATOM 298 CB LYS A 18 3.528 -1.651 6.878 1.00 0.00 C ATOM 299 CG LYS A 18 4.571 -0.858 7.655 1.00 0.00 C ATOM 300 CD LYS A 18 4.041 -0.431 9.015 1.00 0.00 C ATOM 301 CE LYS A 18 2.885 0.549 8.877 1.00 0.00 C ATOM 302 NZ LYS A 18 2.382 1.006 10.200 1.00 0.00 N ATOM 0 H LYS A 18 3.847 -0.215 4.895 1.00 0.00 H new ATOM 0 HA LYS A 18 4.998 -2.664 5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.663 -1.012 6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.187 -2.482 7.495 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.468 -1.463 7.786 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.862 0.023 7.083 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.712 -1.309 9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.843 0.029 9.592 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.208 1.412 8.294 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.073 0.077 8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.542 1.605 10.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.128 0.180 10.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.123 1.553 10.683 1.00 0.00 H new ATOM 316 N GLU A 19 2.066 -2.836 4.255 1.00 0.00 N ATOM 317 CA GLU A 19 1.085 -3.752 3.687 1.00 0.00 C ATOM 318 C GLU A 19 1.719 -4.662 2.644 1.00 0.00 C ATOM 319 O GLU A 19 1.366 -5.835 2.531 1.00 0.00 O ATOM 320 CB GLU A 19 -0.081 -2.975 3.071 1.00 0.00 C ATOM 321 CG GLU A 19 -1.006 -2.317 4.085 1.00 0.00 C ATOM 322 CD GLU A 19 -1.588 -3.330 5.030 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.139 -4.301 4.566 1.00 0.00 O ATOM 324 OE2 GLU A 19 -1.386 -3.194 6.214 1.00 0.00 O ATOM 0 H GLU A 19 1.919 -1.857 4.010 1.00 0.00 H new ATOM 0 HA GLU A 19 0.705 -4.376 4.496 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.320 -2.206 2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.666 -3.654 2.451 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.455 -1.565 4.649 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.811 -1.798 3.564 1.00 0.00 H new ATOM 331 N LEU A 20 2.656 -4.111 1.879 1.00 0.00 N ATOM 332 CA LEU A 20 3.392 -4.889 0.890 1.00 0.00 C ATOM 333 C LEU A 20 4.384 -5.833 1.559 1.00 0.00 C ATOM 334 O LEU A 20 4.692 -6.900 1.030 1.00 0.00 O ATOM 335 CB LEU A 20 4.120 -3.955 -0.085 1.00 0.00 C ATOM 336 CG LEU A 20 3.215 -3.225 -1.085 1.00 0.00 C ATOM 337 CD1 LEU A 20 4.011 -2.164 -1.833 1.00 0.00 C ATOM 338 CD2 LEU A 20 2.612 -4.229 -2.056 1.00 0.00 C ATOM 0 H LEU A 20 2.923 -3.128 1.925 1.00 0.00 H new ATOM 0 HA LEU A 20 2.675 -5.493 0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.672 -3.212 0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.855 -4.537 -0.641 1.00 0.00 H new ATOM 0 HG LEU A 20 2.407 -2.730 -0.547 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.359 -1.652 -2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.413 -1.442 -1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.831 -2.638 -2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.969 -3.708 -2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.411 -4.738 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.023 -4.961 -1.503 1.00 0.00 H new ATOM 350 N VAL A 21 4.882 -5.432 2.724 1.00 0.00 N ATOM 351 CA VAL A 21 5.706 -6.308 3.547 1.00 0.00 C ATOM 352 C VAL A 21 4.906 -7.503 4.054 1.00 0.00 C ATOM 353 O VAL A 21 5.380 -8.638 4.022 1.00 0.00 O ATOM 354 CB VAL A 21 6.304 -5.556 4.750 1.00 0.00 C ATOM 355 CG1 VAL A 21 6.960 -6.531 5.717 1.00 0.00 C ATOM 356 CG2 VAL A 21 7.309 -4.515 4.282 1.00 0.00 C ATOM 0 H VAL A 21 4.729 -4.504 3.119 1.00 0.00 H new ATOM 0 HA VAL A 21 6.518 -6.662 2.912 1.00 0.00 H new ATOM 0 HB VAL A 21 5.495 -5.045 5.272 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.377 -5.981 6.561 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.216 -7.241 6.078 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.757 -7.070 5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.721 -3.993 5.146 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.114 -5.006 3.736 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.812 -3.798 3.628 1.00 0.00 H new ATOM 366 N ASP A 22 3.691 -7.238 4.521 1.00 0.00 N ATOM 367 CA ASP A 22 2.789 -8.299 4.956 1.00 0.00 C ATOM 368 C ASP A 22 2.328 -9.146 3.776 1.00 0.00 C ATOM 369 O ASP A 22 2.142 -10.357 3.906 1.00 0.00 O ATOM 370 CB ASP A 22 1.580 -7.709 5.684 1.00 0.00 C ATOM 371 CG ASP A 22 1.885 -7.173 7.078 1.00 0.00 C ATOM 372 OD1 ASP A 22 2.945 -7.456 7.582 1.00 0.00 O ATOM 373 OD2 ASP A 22 1.130 -6.361 7.557 1.00 0.00 O ATOM 0 H ASP A 22 3.307 -6.297 4.608 1.00 0.00 H new ATOM 0 HA ASP A 22 3.337 -8.942 5.645 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.166 -6.902 5.080 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.809 -8.476 5.763 1.00 0.00 H new ATOM 378 N ALA A 23 2.144 -8.503 2.629 1.00 0.00 N ATOM 379 CA ALA A 23 1.750 -9.205 1.413 1.00 0.00 C ATOM 380 C ALA A 23 2.889 -10.064 0.877 1.00 0.00 C ATOM 381 O ALA A 23 2.659 -11.099 0.254 1.00 0.00 O ATOM 382 CB ALA A 23 1.288 -8.214 0.355 1.00 0.00 C ATOM 0 H ALA A 23 2.261 -7.496 2.515 1.00 0.00 H new ATOM 0 HA ALA A 23 0.920 -9.867 1.661 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.997 -8.753 -0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.434 -7.651 0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.101 -7.527 0.120 1.00 0.00 H new ATOM 388 N GLY A 24 4.120 -9.627 1.127 1.00 0.00 N ATOM 389 CA GLY A 24 5.298 -10.368 0.694 1.00 0.00 C ATOM 390 C GLY A 24 5.694 -9.993 -0.729 1.00 0.00 C ATOM 391 O GLY A 24 6.202 -10.824 -1.482 1.00 0.00 O ATOM 0 H GLY A 24 4.327 -8.763 1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.128 -10.164 1.371 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.098 -11.438 0.748 1.00 0.00 H new ATOM 395 N ILE A 25 5.457 -8.737 -1.091 1.00 0.00 N ATOM 396 CA ILE A 25 5.716 -8.270 -2.448 1.00 0.00 C ATOM 397 C ILE A 25 6.956 -7.386 -2.499 1.00 0.00 C ATOM 398 O ILE A 25 6.893 -6.195 -2.196 1.00 0.00 O ATOM 399 CB ILE A 25 4.517 -7.488 -3.015 1.00 0.00 C ATOM 400 CG1 ILE A 25 3.226 -8.295 -2.846 1.00 0.00 C ATOM 401 CG2 ILE A 25 4.747 -7.147 -4.478 1.00 0.00 C ATOM 402 CD1 ILE A 25 3.250 -9.636 -3.545 1.00 0.00 C ATOM 0 H ILE A 25 5.086 -8.024 -0.463 1.00 0.00 H new ATOM 0 HA ILE A 25 5.881 -9.157 -3.059 1.00 0.00 H new ATOM 0 HB ILE A 25 4.417 -6.556 -2.458 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.043 -8.453 -1.783 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.390 -7.710 -3.230 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.889 -6.594 -4.862 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.644 -6.536 -4.572 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.872 -8.066 -5.050 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.303 -10.149 -3.380 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.401 -9.486 -4.614 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.064 -10.240 -3.145 1.00 0.00 H new ATOM 414 N ALA A 26 8.081 -7.977 -2.883 1.00 0.00 N ATOM 415 CA ALA A 26 9.359 -7.275 -2.866 1.00 0.00 C ATOM 416 C ALA A 26 9.447 -6.265 -4.002 1.00 0.00 C ATOM 417 O ALA A 26 9.948 -5.154 -3.821 1.00 0.00 O ATOM 418 CB ALA A 26 10.510 -8.267 -2.945 1.00 0.00 C ATOM 0 H ALA A 26 8.134 -8.942 -3.210 1.00 0.00 H new ATOM 0 HA ALA A 26 9.431 -6.729 -1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 26 11.457 -7.727 -2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 26 10.466 -8.944 -2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 26 10.433 -8.841 -3.868 1.00 0.00 H new ATOM 424 N GLU A 27 8.959 -6.655 -5.174 1.00 0.00 N ATOM 425 CA GLU A 27 9.034 -5.805 -6.358 1.00 0.00 C ATOM 426 C GLU A 27 8.386 -4.449 -6.104 1.00 0.00 C ATOM 427 O GLU A 27 8.978 -3.407 -6.382 1.00 0.00 O ATOM 428 CB GLU A 27 8.368 -6.491 -7.552 1.00 0.00 C ATOM 429 CG GLU A 27 8.393 -5.677 -8.838 1.00 0.00 C ATOM 430 CD GLU A 27 7.745 -6.424 -9.970 1.00 0.00 C ATOM 431 OE1 GLU A 27 7.334 -7.541 -9.762 1.00 0.00 O ATOM 432 OE2 GLU A 27 7.559 -5.840 -11.012 1.00 0.00 O ATOM 0 H GLU A 27 8.506 -7.556 -5.331 1.00 0.00 H new ATOM 0 HA GLU A 27 10.087 -5.642 -6.586 1.00 0.00 H new ATOM 0 HB2 GLU A 27 8.864 -7.445 -7.730 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.332 -6.713 -7.297 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.876 -4.730 -8.682 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.424 -5.438 -9.100 1.00 0.00 H new ATOM 439 N LYS A 28 7.168 -4.471 -5.575 1.00 0.00 N ATOM 440 CA LYS A 28 6.402 -3.248 -5.366 1.00 0.00 C ATOM 441 C LYS A 28 6.807 -2.560 -4.069 1.00 0.00 C ATOM 442 O LYS A 28 6.683 -1.342 -3.937 1.00 0.00 O ATOM 443 CB LYS A 28 4.903 -3.551 -5.354 1.00 0.00 C ATOM 444 CG LYS A 28 4.404 -4.310 -6.578 1.00 0.00 C ATOM 445 CD LYS A 28 4.673 -3.533 -7.858 1.00 0.00 C ATOM 446 CE LYS A 28 4.217 -4.310 -9.084 1.00 0.00 C ATOM 447 NZ LYS A 28 4.496 -3.571 -10.346 1.00 0.00 N ATOM 0 H LYS A 28 6.689 -5.323 -5.283 1.00 0.00 H new ATOM 0 HA LYS A 28 6.620 -2.572 -6.193 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.669 -4.131 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.355 -2.612 -5.276 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.894 -5.282 -6.630 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.335 -4.497 -6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.155 -2.574 -7.819 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.738 -3.317 -7.937 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.722 -5.276 -9.110 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.148 -4.511 -9.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.170 -4.134 -11.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.994 -2.660 -10.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.519 -3.402 -10.430 1.00 0.00 H new ATOM 461 N TYR A 29 7.292 -3.346 -3.113 1.00 0.00 N ATOM 462 CA TYR A 29 7.801 -2.802 -1.859 1.00 0.00 C ATOM 463 C TYR A 29 8.762 -1.647 -2.110 1.00 0.00 C ATOM 464 O TYR A 29 8.739 -0.644 -1.398 1.00 0.00 O ATOM 465 CB TYR A 29 8.496 -3.896 -1.046 1.00 0.00 C ATOM 466 CG TYR A 29 9.313 -3.372 0.114 1.00 0.00 C ATOM 467 CD1 TYR A 29 8.715 -3.077 1.330 1.00 0.00 C ATOM 468 CD2 TYR A 29 10.679 -3.176 -0.011 1.00 0.00 C ATOM 469 CE1 TYR A 29 9.456 -2.597 2.393 1.00 0.00 C ATOM 470 CE2 TYR A 29 11.431 -2.698 1.045 1.00 0.00 C ATOM 471 CZ TYR A 29 10.815 -2.409 2.246 1.00 0.00 C ATOM 472 OH TYR A 29 11.560 -1.933 3.301 1.00 0.00 O ATOM 0 H TYR A 29 7.343 -4.362 -3.183 1.00 0.00 H new ATOM 0 HA TYR A 29 6.952 -2.422 -1.290 1.00 0.00 H new ATOM 0 HB2 TYR A 29 7.743 -4.586 -0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 29 9.147 -4.468 -1.707 1.00 0.00 H new ATOM 0 HD1 TYR A 29 7.652 -3.225 1.448 1.00 0.00 H new ATOM 0 HD2 TYR A 29 11.164 -3.401 -0.949 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.975 -2.370 3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 29 12.495 -2.551 0.931 1.00 0.00 H new ATOM 0 HH TYR A 29 12.499 -1.860 3.031 1.00 0.00 H new ATOM 482 N PHE A 30 9.605 -1.796 -3.125 1.00 0.00 N ATOM 483 CA PHE A 30 10.531 -0.738 -3.512 1.00 0.00 C ATOM 484 C PHE A 30 10.020 0.024 -4.728 1.00 0.00 C ATOM 485 O PHE A 30 9.656 1.197 -4.629 1.00 0.00 O ATOM 486 CB PHE A 30 11.916 -1.320 -3.802 1.00 0.00 C ATOM 487 CG PHE A 30 12.953 -0.284 -4.129 1.00 0.00 C ATOM 488 CD1 PHE A 30 13.521 0.490 -3.126 1.00 0.00 C ATOM 489 CD2 PHE A 30 13.361 -0.077 -5.437 1.00 0.00 C ATOM 490 CE1 PHE A 30 14.474 1.444 -3.424 1.00 0.00 C ATOM 491 CE2 PHE A 30 14.316 0.876 -5.737 1.00 0.00 C ATOM 492 CZ PHE A 30 14.873 1.638 -4.730 1.00 0.00 C ATOM 0 H PHE A 30 9.667 -2.639 -3.695 1.00 0.00 H new ATOM 0 HA PHE A 30 10.606 -0.039 -2.679 1.00 0.00 H new ATOM 0 HB2 PHE A 30 12.248 -1.892 -2.936 1.00 0.00 H new ATOM 0 HB3 PHE A 30 11.839 -2.019 -4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 30 13.214 0.344 -2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.928 -0.667 -6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 30 14.907 2.039 -2.634 1.00 0.00 H new ATOM 0 HE2 PHE A 30 14.627 1.025 -6.761 1.00 0.00 H new ATOM 0 HZ PHE A 30 15.619 2.384 -4.964 1.00 0.00 H new ATOM 502 N LYS A 31 9.992 -0.648 -5.873 1.00 0.00 N ATOM 503 CA LYS A 31 9.800 0.025 -7.152 1.00 0.00 C ATOM 504 C LYS A 31 8.529 0.865 -7.148 1.00 0.00 C ATOM 505 O LYS A 31 8.554 2.050 -7.479 1.00 0.00 O ATOM 506 CB LYS A 31 9.755 -0.992 -8.292 1.00 0.00 C ATOM 507 CG LYS A 31 9.629 -0.377 -9.680 1.00 0.00 C ATOM 508 CD LYS A 31 9.690 -1.441 -10.765 1.00 0.00 C ATOM 509 CE LYS A 31 9.528 -0.833 -12.149 1.00 0.00 C ATOM 510 NZ LYS A 31 9.574 -1.865 -13.221 1.00 0.00 N ATOM 0 H LYS A 31 10.100 -1.660 -5.942 1.00 0.00 H new ATOM 0 HA LYS A 31 10.648 0.692 -7.307 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.660 -1.598 -8.257 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.914 -1.666 -8.129 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.688 0.167 -9.754 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.429 0.347 -9.833 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.642 -1.968 -10.707 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.906 -2.180 -10.597 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.580 -0.298 -12.201 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.317 -0.100 -12.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.460 -1.408 -14.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.489 -2.359 -13.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.805 -2.551 -13.076 1.00 0.00 H new ATOM 524 N LEU A 32 7.417 0.242 -6.771 1.00 0.00 N ATOM 525 CA LEU A 32 6.105 0.865 -6.909 1.00 0.00 C ATOM 526 C LEU A 32 6.026 2.164 -6.117 1.00 0.00 C ATOM 527 O LEU A 32 5.799 3.234 -6.684 1.00 0.00 O ATOM 528 CB LEU A 32 5.008 -0.106 -6.455 1.00 0.00 C ATOM 529 CG LEU A 32 3.574 0.417 -6.602 1.00 0.00 C ATOM 530 CD1 LEU A 32 3.223 0.573 -8.075 1.00 0.00 C ATOM 531 CD2 LEU A 32 2.609 -0.541 -5.917 1.00 0.00 C ATOM 0 H LEU A 32 7.398 -0.694 -6.367 1.00 0.00 H new ATOM 0 HA LEU A 32 5.952 1.105 -7.961 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.102 -1.029 -7.027 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.180 -0.360 -5.409 1.00 0.00 H new ATOM 0 HG LEU A 32 3.494 1.395 -6.127 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.203 0.945 -8.168 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.911 1.279 -8.540 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.304 -0.393 -8.573 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.590 -0.168 -6.022 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.685 -1.526 -6.379 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.860 -0.616 -4.859 1.00 0.00 H new ATOM 543 N ILE A 33 6.213 2.065 -4.806 1.00 0.00 N ATOM 544 CA ILE A 33 5.949 3.182 -3.908 1.00 0.00 C ATOM 545 C ILE A 33 7.058 4.225 -3.985 1.00 0.00 C ATOM 546 O ILE A 33 6.820 5.415 -3.775 1.00 0.00 O ATOM 547 CB ILE A 33 5.801 2.712 -2.450 1.00 0.00 C ATOM 548 CG1 ILE A 33 4.528 1.876 -2.285 1.00 0.00 C ATOM 549 CG2 ILE A 33 5.783 3.903 -1.505 1.00 0.00 C ATOM 550 CD1 ILE A 33 4.399 1.220 -0.929 1.00 0.00 C ATOM 0 H ILE A 33 6.547 1.221 -4.341 1.00 0.00 H new ATOM 0 HA ILE A 33 5.010 3.630 -4.232 1.00 0.00 H new ATOM 0 HB ILE A 33 6.659 2.088 -2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.661 2.515 -2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.509 1.104 -3.055 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.678 3.552 -0.479 1.00 0.00 H new ATOM 0 HG22 ILE A 33 6.715 4.460 -1.604 1.00 0.00 H new ATOM 0 HG23 ILE A 33 4.944 4.552 -1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.473 0.646 -0.889 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.246 0.554 -0.765 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.385 1.986 -0.154 1.00 0.00 H new ATOM 562 N ALA A 34 8.270 3.770 -4.287 1.00 0.00 N ATOM 563 CA ALA A 34 9.412 4.667 -4.424 1.00 0.00 C ATOM 564 C ALA A 34 9.217 5.631 -5.589 1.00 0.00 C ATOM 565 O ALA A 34 9.800 6.715 -5.613 1.00 0.00 O ATOM 566 CB ALA A 34 10.694 3.868 -4.601 1.00 0.00 C ATOM 0 H ALA A 34 8.487 2.785 -4.442 1.00 0.00 H new ATOM 0 HA ALA A 34 9.491 5.257 -3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 34 11.537 4.551 -4.702 1.00 0.00 H new ATOM 0 HB2 ALA A 34 10.847 3.228 -3.732 1.00 0.00 H new ATOM 0 HB3 ALA A 34 10.618 3.251 -5.496 1.00 0.00 H new ATOM 572 N ASN A 35 8.396 5.230 -6.552 1.00 0.00 N ATOM 573 CA ASN A 35 8.142 6.046 -7.733 1.00 0.00 C ATOM 574 C ASN A 35 6.945 6.965 -7.521 1.00 0.00 C ATOM 575 O ASN A 35 6.550 7.704 -8.421 1.00 0.00 O ATOM 576 CB ASN A 35 7.933 5.188 -8.967 1.00 0.00 C ATOM 577 CG ASN A 35 9.183 4.508 -9.451 1.00 0.00 C ATOM 578 OD1 ASN A 35 10.300 4.991 -9.233 1.00 0.00 O ATOM 579 ND2 ASN A 35 8.997 3.436 -10.177 1.00 0.00 N ATOM 0 H ASN A 35 7.894 4.342 -6.538 1.00 0.00 H new ATOM 0 HA ASN A 35 9.026 6.663 -7.894 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.180 4.431 -8.749 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.536 5.811 -9.768 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.796 2.958 -10.594 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.053 3.078 -10.326 1.00 0.00 H new ATOM 586 N ALA A 36 6.372 6.912 -6.323 1.00 0.00 N ATOM 587 CA ALA A 36 5.242 7.767 -5.978 1.00 0.00 C ATOM 588 C ALA A 36 5.645 9.236 -5.968 1.00 0.00 C ATOM 589 O ALA A 36 6.686 9.600 -5.421 1.00 0.00 O ATOM 590 CB ALA A 36 4.665 7.364 -4.629 1.00 0.00 C ATOM 0 H ALA A 36 6.671 6.286 -5.575 1.00 0.00 H new ATOM 0 HA ALA A 36 4.475 7.635 -6.741 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.823 8.011 -4.386 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.326 6.329 -4.673 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.432 7.463 -3.861 1.00 0.00 H new ATOM 596 N LYS A 37 4.815 10.076 -6.576 1.00 0.00 N ATOM 597 CA LYS A 37 5.035 11.518 -6.558 1.00 0.00 C ATOM 598 C LYS A 37 3.987 12.224 -5.708 1.00 0.00 C ATOM 599 O LYS A 37 4.228 13.314 -5.187 1.00 0.00 O ATOM 600 CB LYS A 37 5.023 12.080 -7.981 1.00 0.00 C ATOM 601 CG LYS A 37 6.136 11.551 -8.876 1.00 0.00 C ATOM 602 CD LYS A 37 6.061 12.155 -10.269 1.00 0.00 C ATOM 603 CE LYS A 37 7.169 11.623 -11.166 1.00 0.00 C ATOM 604 NZ LYS A 37 7.048 12.127 -12.561 1.00 0.00 N ATOM 0 H LYS A 37 3.983 9.783 -7.088 1.00 0.00 H new ATOM 0 HA LYS A 37 6.014 11.700 -6.114 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.062 11.849 -8.442 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.099 13.166 -7.930 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.104 11.780 -8.430 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.065 10.465 -8.944 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.092 11.929 -10.713 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.136 13.240 -10.201 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.137 11.914 -10.758 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.140 10.533 -11.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.822 11.741 -13.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.136 11.828 -12.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.102 13.166 -12.561 1.00 0.00 H new ATOM 618 N THR A 38 2.824 11.596 -5.569 1.00 0.00 N ATOM 619 CA THR A 38 1.741 12.158 -4.772 1.00 0.00 C ATOM 620 C THR A 38 1.135 11.111 -3.848 1.00 0.00 C ATOM 621 O THR A 38 1.399 9.916 -3.990 1.00 0.00 O ATOM 622 CB THR A 38 0.630 12.745 -5.662 1.00 0.00 C ATOM 623 OG1 THR A 38 -0.010 11.690 -6.391 1.00 0.00 O ATOM 624 CG2 THR A 38 1.208 13.754 -6.642 1.00 0.00 C ATOM 0 H THR A 38 2.608 10.697 -5.999 1.00 0.00 H new ATOM 0 HA THR A 38 2.176 12.958 -4.173 1.00 0.00 H new ATOM 0 HB THR A 38 -0.097 13.248 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.604 12.074 -7.069 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.408 14.158 -7.262 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.684 14.565 -6.091 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.946 13.263 -7.276 1.00 0.00 H new ATOM 632 N VAL A 39 0.322 11.563 -2.901 1.00 0.00 N ATOM 633 CA VAL A 39 -0.455 10.659 -2.061 1.00 0.00 C ATOM 634 C VAL A 39 -1.601 10.030 -2.842 1.00 0.00 C ATOM 635 O VAL A 39 -2.113 8.973 -2.470 1.00 0.00 O ATOM 636 CB VAL A 39 -1.026 11.383 -0.826 1.00 0.00 C ATOM 637 CG1 VAL A 39 -2.232 12.226 -1.213 1.00 0.00 C ATOM 638 CG2 VAL A 39 -1.404 10.380 0.253 1.00 0.00 C ATOM 0 H VAL A 39 0.183 12.552 -2.695 1.00 0.00 H new ATOM 0 HA VAL A 39 0.227 9.877 -1.728 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.256 12.044 -0.428 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.622 12.730 -0.329 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.934 12.969 -1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.005 11.583 -1.635 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.805 10.909 1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.158 9.695 -0.135 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.520 9.816 0.551 1.00 0.00 H new ATOM 648 N GLU A 40 -2.000 10.683 -3.928 1.00 0.00 N ATOM 649 CA GLU A 40 -3.003 10.129 -4.831 1.00 0.00 C ATOM 650 C GLU A 40 -2.462 8.915 -5.576 1.00 0.00 C ATOM 651 O GLU A 40 -3.197 7.964 -5.843 1.00 0.00 O ATOM 652 CB GLU A 40 -3.471 11.193 -5.827 1.00 0.00 C ATOM 653 CG GLU A 40 -4.293 12.314 -5.210 1.00 0.00 C ATOM 654 CD GLU A 40 -4.610 13.381 -6.220 1.00 0.00 C ATOM 655 OE1 GLU A 40 -4.152 13.272 -7.333 1.00 0.00 O ATOM 656 OE2 GLU A 40 -5.398 14.246 -5.915 1.00 0.00 O ATOM 0 H GLU A 40 -1.644 11.598 -4.205 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.854 9.808 -4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -2.597 11.626 -6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.063 10.710 -6.604 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.220 11.907 -4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.745 12.752 -4.375 1.00 0.00 H new ATOM 663 N GLY A 41 -1.178 8.955 -5.909 1.00 0.00 N ATOM 664 CA GLY A 41 -0.483 7.782 -6.424 1.00 0.00 C ATOM 665 C GLY A 41 -0.532 6.631 -5.427 1.00 0.00 C ATOM 666 O GLY A 41 -0.782 5.484 -5.799 1.00 0.00 O ATOM 0 H GLY A 41 -0.596 9.789 -5.831 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.937 7.471 -7.365 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.555 8.036 -6.639 1.00 0.00 H new ATOM 670 N VAL A 42 -0.293 6.943 -4.158 1.00 0.00 N ATOM 671 CA VAL A 42 -0.365 5.946 -3.097 1.00 0.00 C ATOM 672 C VAL A 42 -1.778 5.397 -2.953 1.00 0.00 C ATOM 673 O VAL A 42 -1.969 4.205 -2.708 1.00 0.00 O ATOM 674 CB VAL A 42 0.090 6.526 -1.745 1.00 0.00 C ATOM 675 CG1 VAL A 42 -0.175 5.535 -0.622 1.00 0.00 C ATOM 676 CG2 VAL A 42 1.565 6.893 -1.791 1.00 0.00 C ATOM 0 H VAL A 42 -0.047 7.880 -3.839 1.00 0.00 H new ATOM 0 HA VAL A 42 0.309 5.137 -3.380 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.485 7.431 -1.550 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.153 5.963 0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.242 5.318 -0.572 1.00 0.00 H new ATOM 0 HG13 VAL A 42 0.374 4.613 -0.813 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.869 7.301 -0.827 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.155 6.003 -2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.730 7.638 -2.569 1.00 0.00 H new ATOM 686 N TRP A 43 -2.767 6.271 -3.105 1.00 0.00 N ATOM 687 CA TRP A 43 -4.166 5.862 -3.059 1.00 0.00 C ATOM 688 C TRP A 43 -4.458 4.782 -4.093 1.00 0.00 C ATOM 689 O TRP A 43 -5.183 3.826 -3.817 1.00 0.00 O ATOM 690 CB TRP A 43 -5.081 7.066 -3.285 1.00 0.00 C ATOM 691 CG TRP A 43 -5.064 8.051 -2.156 1.00 0.00 C ATOM 692 CD1 TRP A 43 -4.409 7.920 -0.968 1.00 0.00 C ATOM 693 CD2 TRP A 43 -5.732 9.319 -2.109 1.00 0.00 C ATOM 694 NE1 TRP A 43 -4.627 9.024 -0.183 1.00 0.00 N ATOM 695 CE2 TRP A 43 -5.437 9.899 -0.862 1.00 0.00 C ATOM 696 CE3 TRP A 43 -6.552 10.019 -3.001 1.00 0.00 C ATOM 697 CZ2 TRP A 43 -5.928 11.138 -0.484 1.00 0.00 C ATOM 698 CZ3 TRP A 43 -7.044 11.263 -2.624 1.00 0.00 C ATOM 699 CH2 TRP A 43 -6.741 11.807 -1.400 1.00 0.00 C ATOM 0 H TRP A 43 -2.625 7.269 -3.261 1.00 0.00 H new ATOM 0 HA TRP A 43 -4.361 5.448 -2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -4.782 7.572 -4.203 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -6.102 6.714 -3.434 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.806 7.070 -0.685 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.249 9.170 0.753 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -6.798 9.600 -3.965 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.692 11.568 0.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -7.676 11.812 -3.306 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -7.141 12.776 -1.140 1.00 0.00 H new ATOM 710 N THR A 44 -3.891 4.941 -5.282 1.00 0.00 N ATOM 711 CA THR A 44 -3.991 3.922 -6.321 1.00 0.00 C ATOM 712 C THR A 44 -3.251 2.652 -5.921 1.00 0.00 C ATOM 713 O THR A 44 -3.723 1.543 -6.168 1.00 0.00 O ATOM 714 CB THR A 44 -3.433 4.428 -7.665 1.00 0.00 C ATOM 715 OG1 THR A 44 -4.207 5.547 -8.117 1.00 0.00 O ATOM 716 CG2 THR A 44 -3.484 3.326 -8.713 1.00 0.00 C ATOM 0 H THR A 44 -3.356 5.767 -5.552 1.00 0.00 H new ATOM 0 HA THR A 44 -5.051 3.698 -6.440 1.00 0.00 H new ATOM 0 HB THR A 44 -2.396 4.730 -7.519 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.850 5.868 -8.971 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.086 3.702 -9.656 1.00 0.00 H new ATOM 0 HG22 THR A 44 -2.886 2.478 -8.379 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.517 3.008 -8.856 1.00 0.00 H new ATOM 724 N TYR A 45 -2.087 2.822 -5.302 1.00 0.00 N ATOM 725 CA TYR A 45 -1.260 1.692 -4.900 1.00 0.00 C ATOM 726 C TYR A 45 -1.968 0.834 -3.859 1.00 0.00 C ATOM 727 O TYR A 45 -1.742 -0.373 -3.776 1.00 0.00 O ATOM 728 CB TYR A 45 0.084 2.177 -4.355 1.00 0.00 C ATOM 729 CG TYR A 45 0.936 2.897 -5.377 1.00 0.00 C ATOM 730 CD1 TYR A 45 0.572 2.925 -6.715 1.00 0.00 C ATOM 731 CD2 TYR A 45 2.103 3.546 -5.000 1.00 0.00 C ATOM 732 CE1 TYR A 45 1.348 3.580 -7.654 1.00 0.00 C ATOM 733 CE2 TYR A 45 2.885 4.205 -5.928 1.00 0.00 C ATOM 734 CZ TYR A 45 2.504 4.220 -7.254 1.00 0.00 C ATOM 735 OH TYR A 45 3.280 4.875 -8.184 1.00 0.00 O ATOM 0 H TYR A 45 -1.695 3.734 -5.068 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.082 1.079 -5.784 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -0.096 2.844 -3.512 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.640 1.321 -3.971 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.333 2.427 -7.029 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.405 3.536 -3.963 1.00 0.00 H new ATOM 0 HE1 TYR A 45 1.052 3.591 -8.693 1.00 0.00 H new ATOM 0 HE2 TYR A 45 3.790 4.706 -5.617 1.00 0.00 H new ATOM 0 HH TYR A 45 4.057 5.273 -7.739 1.00 0.00 H new ATOM 745 N LYS A 46 -2.825 1.466 -3.064 1.00 0.00 N ATOM 746 CA LYS A 46 -3.667 0.744 -2.116 1.00 0.00 C ATOM 747 C LYS A 46 -4.428 -0.382 -2.804 1.00 0.00 C ATOM 748 O LYS A 46 -4.452 -1.513 -2.318 1.00 0.00 O ATOM 749 CB LYS A 46 -4.646 1.700 -1.433 1.00 0.00 C ATOM 750 CG LYS A 46 -5.568 1.037 -0.420 1.00 0.00 C ATOM 751 CD LYS A 46 -6.718 1.956 -0.033 1.00 0.00 C ATOM 752 CE LYS A 46 -7.614 1.312 1.016 1.00 0.00 C ATOM 753 NZ LYS A 46 -8.304 0.103 0.491 1.00 0.00 N ATOM 0 H LYS A 46 -2.955 2.478 -3.057 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.017 0.304 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.079 2.484 -0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -5.254 2.185 -2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.964 0.111 -0.837 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.000 0.768 0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -6.321 2.895 0.352 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -7.307 2.197 -0.918 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.016 1.040 1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -8.356 2.036 1.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -9.016 -0.217 1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -8.771 0.333 -0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.608 -0.654 0.336 1.00 0.00 H new ATOM 767 N ASP A 47 -5.049 -0.067 -3.935 1.00 0.00 N ATOM 768 CA ASP A 47 -5.824 -1.048 -4.682 1.00 0.00 C ATOM 769 C ASP A 47 -4.921 -2.091 -5.327 1.00 0.00 C ATOM 770 O ASP A 47 -5.307 -3.249 -5.484 1.00 0.00 O ATOM 771 CB ASP A 47 -6.677 -0.357 -5.751 1.00 0.00 C ATOM 772 CG ASP A 47 -7.891 0.382 -5.207 1.00 0.00 C ATOM 773 OD1 ASP A 47 -8.229 0.172 -4.067 1.00 0.00 O ATOM 774 OD2 ASP A 47 -8.375 1.263 -5.877 1.00 0.00 O ATOM 0 H ASP A 47 -5.030 0.862 -4.355 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.482 -1.557 -3.978 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.051 0.349 -6.297 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.014 -1.105 -6.469 1.00 0.00 H new ATOM 779 N GLU A 48 -3.717 -1.672 -5.700 1.00 0.00 N ATOM 780 CA GLU A 48 -2.706 -2.596 -6.205 1.00 0.00 C ATOM 781 C GLU A 48 -2.275 -3.582 -5.127 1.00 0.00 C ATOM 782 O GLU A 48 -1.997 -4.747 -5.412 1.00 0.00 O ATOM 783 CB GLU A 48 -1.494 -1.827 -6.731 1.00 0.00 C ATOM 784 CG GLU A 48 -1.770 -0.989 -7.971 1.00 0.00 C ATOM 785 CD GLU A 48 -2.270 -1.840 -9.106 1.00 0.00 C ATOM 786 OE1 GLU A 48 -1.624 -2.809 -9.426 1.00 0.00 O ATOM 787 OE2 GLU A 48 -3.353 -1.587 -9.580 1.00 0.00 O ATOM 0 H GLU A 48 -3.416 -0.698 -5.662 1.00 0.00 H new ATOM 0 HA GLU A 48 -3.149 -3.161 -7.025 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.123 -1.174 -5.941 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.699 -2.537 -6.957 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -2.508 -0.221 -7.737 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.859 -0.473 -8.274 1.00 0.00 H new ATOM 794 N ILE A 49 -2.219 -3.107 -3.887 1.00 0.00 N ATOM 795 CA ILE A 49 -1.930 -3.972 -2.748 1.00 0.00 C ATOM 796 C ILE A 49 -3.035 -5.002 -2.544 1.00 0.00 C ATOM 797 O ILE A 49 -2.764 -6.181 -2.321 1.00 0.00 O ATOM 798 CB ILE A 49 -1.752 -3.159 -1.453 1.00 0.00 C ATOM 799 CG1 ILE A 49 -0.480 -2.312 -1.524 1.00 0.00 C ATOM 800 CG2 ILE A 49 -1.711 -4.084 -0.246 1.00 0.00 C ATOM 801 CD1 ILE A 49 -0.384 -1.260 -0.444 1.00 0.00 C ATOM 0 H ILE A 49 -2.370 -2.128 -3.645 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.996 -4.487 -2.973 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.605 -2.490 -1.345 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.387 -2.969 -1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.434 -1.824 -2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -1.585 -3.493 0.661 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.643 -4.646 -0.186 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.876 -4.777 -0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.545 -0.702 -0.562 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.230 -0.578 -0.524 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.397 -1.741 0.534 1.00 0.00 H new ATOM 813 N LYS A 50 -4.281 -4.548 -2.620 1.00 0.00 N ATOM 814 CA LYS A 50 -5.429 -5.436 -2.497 1.00 0.00 C ATOM 815 C LYS A 50 -5.337 -6.596 -3.480 1.00 0.00 C ATOM 816 O LYS A 50 -5.666 -7.733 -3.145 1.00 0.00 O ATOM 817 CB LYS A 50 -6.731 -4.664 -2.716 1.00 0.00 C ATOM 818 CG LYS A 50 -7.993 -5.505 -2.572 1.00 0.00 C ATOM 819 CD LYS A 50 -9.245 -4.653 -2.726 1.00 0.00 C ATOM 820 CE LYS A 50 -10.507 -5.496 -2.610 1.00 0.00 C ATOM 821 NZ LYS A 50 -11.739 -4.675 -2.747 1.00 0.00 N ATOM 0 H LYS A 50 -4.521 -3.568 -2.767 1.00 0.00 H new ATOM 0 HA LYS A 50 -5.426 -5.845 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.775 -3.840 -2.004 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.715 -4.223 -3.713 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.994 -6.295 -3.323 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.999 -5.992 -1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -9.254 -3.875 -1.963 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -9.229 -4.151 -3.693 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -10.499 -6.269 -3.379 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -10.516 -6.005 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.575 -5.287 -2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -11.760 -3.954 -1.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -11.744 -4.209 -3.677 1.00 0.00 H new ATOM 835 N THR A 51 -4.885 -6.301 -4.694 1.00 0.00 N ATOM 836 CA THR A 51 -4.695 -7.328 -5.711 1.00 0.00 C ATOM 837 C THR A 51 -3.730 -8.406 -5.231 1.00 0.00 C ATOM 838 O THR A 51 -3.951 -9.595 -5.456 1.00 0.00 O ATOM 839 CB THR A 51 -4.165 -6.729 -7.027 1.00 0.00 C ATOM 840 OG1 THR A 51 -5.129 -5.810 -7.558 1.00 0.00 O ATOM 841 CG2 THR A 51 -3.904 -7.828 -8.045 1.00 0.00 C ATOM 0 H THR A 51 -4.643 -5.358 -4.998 1.00 0.00 H new ATOM 0 HA THR A 51 -5.673 -7.774 -5.893 1.00 0.00 H new ATOM 0 HB THR A 51 -3.230 -6.208 -6.822 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.195 -5.029 -6.970 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.530 -7.387 -8.969 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.163 -8.523 -7.649 1.00 0.00 H new ATOM 0 HG23 THR A 51 -4.831 -8.363 -8.248 1.00 0.00 H new ATOM 849 N PHE A 52 -2.660 -7.981 -4.568 1.00 0.00 N ATOM 850 CA PHE A 52 -1.639 -8.905 -4.086 1.00 0.00 C ATOM 851 C PHE A 52 -2.104 -9.630 -2.829 1.00 0.00 C ATOM 852 O PHE A 52 -1.681 -10.754 -2.558 1.00 0.00 O ATOM 853 CB PHE A 52 -0.331 -8.162 -3.813 1.00 0.00 C ATOM 854 CG PHE A 52 0.384 -7.718 -5.057 1.00 0.00 C ATOM 855 CD1 PHE A 52 0.927 -8.646 -5.933 1.00 0.00 C ATOM 856 CD2 PHE A 52 0.516 -6.369 -5.354 1.00 0.00 C ATOM 857 CE1 PHE A 52 1.586 -8.238 -7.077 1.00 0.00 C ATOM 858 CE2 PHE A 52 1.173 -5.959 -6.499 1.00 0.00 C ATOM 859 CZ PHE A 52 1.709 -6.893 -7.359 1.00 0.00 C ATOM 0 H PHE A 52 -2.477 -7.001 -4.352 1.00 0.00 H new ATOM 0 HA PHE A 52 -1.466 -9.649 -4.864 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.542 -7.289 -3.195 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.330 -8.809 -3.236 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.834 -9.700 -5.718 1.00 0.00 H new ATOM 0 HD2 PHE A 52 0.101 -5.631 -4.683 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.005 -8.972 -7.750 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.266 -4.906 -6.720 1.00 0.00 H new ATOM 0 HZ PHE A 52 2.225 -6.573 -8.252 1.00 0.00 H new