USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 367 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 15 THR OG1 : rot 180:sc= -0.465 USER MOD Single : A 16 GLN : amide:sc= -0.864 X(o=-0.86,f=-0.76) USER MOD Single : A 18 GLN : amide:sc= -0.417 K(o=-0.42,f=-1.9) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00484 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.0334 F(o=-0.8,f=-0.033) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -2.11 K(o=-2.1,f=-6.8!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.255 -2.919 -4.033 1.00 0.00 N ATOM 191 CA THR A 15 12.878 -1.918 -4.887 1.00 0.00 C ATOM 192 C THR A 15 11.829 -1.036 -5.556 1.00 0.00 C ATOM 193 O THR A 15 10.692 -1.459 -5.764 1.00 0.00 O ATOM 194 CB THR A 15 13.751 -2.573 -5.975 1.00 0.00 C ATOM 195 OG1 THR A 15 12.928 -3.314 -6.883 1.00 0.00 O ATOM 196 CG2 THR A 15 14.789 -3.494 -5.353 1.00 0.00 C ATOM 0 HA THR A 15 13.510 -1.304 -4.245 1.00 0.00 H new ATOM 0 HB THR A 15 14.270 -1.784 -6.519 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.490 -3.726 -7.572 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.393 -3.945 -6.140 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.432 -2.920 -4.686 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.287 -4.278 -4.787 1.00 0.00 H new ATOM 204 N GLN A 16 12.220 0.190 -5.891 1.00 0.00 N ATOM 205 CA GLN A 16 11.311 1.130 -6.536 1.00 0.00 C ATOM 206 C GLN A 16 10.664 0.504 -7.768 1.00 0.00 C ATOM 207 O GLN A 16 9.542 0.853 -8.133 1.00 0.00 O ATOM 208 CB GLN A 16 12.059 2.405 -6.931 1.00 0.00 C ATOM 209 CG GLN A 16 11.149 3.604 -7.142 1.00 0.00 C ATOM 210 CD GLN A 16 10.490 3.604 -8.507 1.00 0.00 C ATOM 211 OE1 GLN A 16 9.265 3.661 -8.618 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.302 3.539 -9.556 1.00 0.00 N ATOM 0 H GLN A 16 13.158 0.555 -5.727 1.00 0.00 H new ATOM 0 HA GLN A 16 10.525 1.383 -5.824 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.787 2.644 -6.156 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.619 2.219 -7.847 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.379 3.611 -6.371 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.728 4.520 -7.022 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.312 3.493 -9.417 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.916 3.535 -10.500 1.00 0.00 H new ATOM 221 N GLU A 17 11.379 -0.420 -8.401 1.00 0.00 N ATOM 222 CA GLU A 17 10.874 -1.092 -9.591 1.00 0.00 C ATOM 223 C GLU A 17 9.714 -2.019 -9.242 1.00 0.00 C ATOM 224 O GLU A 17 8.825 -2.254 -10.059 1.00 0.00 O ATOM 225 CB GLU A 17 11.992 -1.889 -10.268 1.00 0.00 C ATOM 226 CG GLU A 17 12.837 -1.061 -11.221 1.00 0.00 C ATOM 227 CD GLU A 17 13.832 -1.901 -11.998 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.483 -2.770 -11.381 1.00 0.00 O ATOM 229 OE2 GLU A 17 13.960 -1.690 -13.222 1.00 0.00 O ATOM 0 H GLU A 17 12.309 -0.720 -8.109 1.00 0.00 H new ATOM 0 HA GLU A 17 10.512 -0.329 -10.281 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.638 -2.317 -9.501 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.552 -2.722 -10.816 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.184 -0.539 -11.920 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.374 -0.299 -10.656 1.00 0.00 H new ATOM 236 N GLN A 18 9.732 -2.544 -8.021 1.00 0.00 N ATOM 237 CA GLN A 18 8.682 -3.448 -7.562 1.00 0.00 C ATOM 238 C GLN A 18 7.557 -2.674 -6.883 1.00 0.00 C ATOM 239 O GLN A 18 6.382 -3.012 -7.031 1.00 0.00 O ATOM 240 CB GLN A 18 9.258 -4.486 -6.598 1.00 0.00 C ATOM 241 CG GLN A 18 10.370 -5.328 -7.205 1.00 0.00 C ATOM 242 CD GLN A 18 10.969 -6.306 -6.212 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.017 -6.038 -5.012 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.428 -7.448 -6.710 1.00 0.00 N ATOM 0 H GLN A 18 10.461 -2.360 -7.332 1.00 0.00 H new ATOM 0 HA GLN A 18 8.272 -3.960 -8.432 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.641 -3.976 -5.714 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.456 -5.144 -6.264 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.978 -5.878 -8.060 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.154 -4.671 -7.581 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.368 -7.628 -7.712 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.841 -8.145 -6.090 1.00 0.00 H new ATOM 253 N ILE A 19 7.924 -1.638 -6.137 1.00 0.00 N ATOM 254 CA ILE A 19 6.946 -0.818 -5.435 1.00 0.00 C ATOM 255 C ILE A 19 5.999 -0.134 -6.415 1.00 0.00 C ATOM 256 O ILE A 19 4.850 0.158 -6.082 1.00 0.00 O ATOM 257 CB ILE A 19 7.630 0.255 -4.567 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.506 -0.405 -3.499 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.588 1.157 -3.922 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.177 0.584 -2.573 1.00 0.00 C ATOM 0 H ILE A 19 8.892 -1.347 -6.003 1.00 0.00 H new ATOM 0 HA ILE A 19 6.377 -1.488 -4.790 1.00 0.00 H new ATOM 0 HB ILE A 19 8.267 0.867 -5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.893 -1.086 -2.908 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.270 -1.008 -3.989 1.00 0.00 H new ATOM 0 HG21 ILE A 19 7.086 1.910 -3.312 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.002 1.649 -4.698 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.928 0.559 -3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.781 0.046 -1.842 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.816 1.250 -3.153 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.418 1.170 -2.055 1.00 0.00 H new ATOM 272 N GLU A 20 6.487 0.118 -7.625 1.00 0.00 N ATOM 273 CA GLU A 20 5.683 0.767 -8.654 1.00 0.00 C ATOM 274 C GLU A 20 4.563 -0.154 -9.130 1.00 0.00 C ATOM 275 O GLU A 20 3.435 0.287 -9.349 1.00 0.00 O ATOM 276 CB GLU A 20 6.562 1.173 -9.839 1.00 0.00 C ATOM 277 CG GLU A 20 7.443 0.049 -10.358 1.00 0.00 C ATOM 278 CD GLU A 20 8.119 0.397 -11.670 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.158 1.088 -11.637 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.610 -0.026 -12.728 1.00 0.00 O ATOM 0 H GLU A 20 7.436 -0.117 -7.917 1.00 0.00 H new ATOM 0 HA GLU A 20 5.236 1.661 -8.220 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.924 1.527 -10.649 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.193 2.010 -9.542 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.203 -0.186 -9.613 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.839 -0.849 -10.491 1.00 0.00 H new ATOM 287 N ALA A 21 4.883 -1.434 -9.287 1.00 0.00 N ATOM 288 CA ALA A 21 3.905 -2.417 -9.735 1.00 0.00 C ATOM 289 C ALA A 21 2.985 -2.836 -8.593 1.00 0.00 C ATOM 290 O ALA A 21 1.814 -3.149 -8.810 1.00 0.00 O ATOM 291 CB ALA A 21 4.608 -3.632 -10.322 1.00 0.00 C ATOM 0 H ALA A 21 5.813 -1.815 -9.110 1.00 0.00 H new ATOM 0 HA ALA A 21 3.292 -1.956 -10.510 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.865 -4.358 -10.652 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.218 -3.324 -11.172 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.246 -4.085 -9.563 1.00 0.00 H new ATOM 297 N LEU A 22 3.522 -2.839 -7.378 1.00 0.00 N ATOM 298 CA LEU A 22 2.749 -3.220 -6.201 1.00 0.00 C ATOM 299 C LEU A 22 1.754 -2.126 -5.826 1.00 0.00 C ATOM 300 O LEU A 22 0.732 -2.394 -5.195 1.00 0.00 O ATOM 301 CB LEU A 22 3.682 -3.503 -5.023 1.00 0.00 C ATOM 302 CG LEU A 22 4.447 -4.826 -5.075 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.778 -4.702 -4.350 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.613 -5.948 -4.476 1.00 0.00 C ATOM 0 H LEU A 22 4.489 -2.582 -7.182 1.00 0.00 H new ATOM 0 HA LEU A 22 2.192 -4.126 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.405 -2.691 -4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.093 -3.483 -4.106 1.00 0.00 H new ATOM 0 HG LEU A 22 4.647 -5.067 -6.119 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.308 -5.653 -4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.380 -3.927 -4.824 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.601 -4.437 -3.308 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.173 -6.882 -4.521 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.381 -5.714 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.686 -6.053 -5.040 1.00 0.00 H new ATOM 316 N GLU A 23 2.061 -0.894 -6.218 1.00 0.00 N ATOM 317 CA GLU A 23 1.193 0.240 -5.923 1.00 0.00 C ATOM 318 C GLU A 23 0.033 0.308 -6.912 1.00 0.00 C ATOM 319 O GLU A 23 -1.115 0.530 -6.527 1.00 0.00 O ATOM 320 CB GLU A 23 1.990 1.545 -5.964 1.00 0.00 C ATOM 321 CG GLU A 23 2.593 1.932 -4.624 1.00 0.00 C ATOM 322 CD GLU A 23 2.769 3.430 -4.473 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.394 4.046 -5.361 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.280 3.986 -3.468 1.00 0.00 O ATOM 0 H GLU A 23 2.904 -0.655 -6.740 1.00 0.00 H new ATOM 0 HA GLU A 23 0.786 0.103 -4.921 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.789 1.450 -6.699 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.338 2.349 -6.305 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.954 1.563 -3.822 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.561 1.443 -4.511 1.00 0.00 H new ATOM 331 N LYS A 24 0.341 0.116 -8.190 1.00 0.00 N ATOM 332 CA LYS A 24 -0.674 0.155 -9.236 1.00 0.00 C ATOM 333 C LYS A 24 -1.722 -0.931 -9.019 1.00 0.00 C ATOM 334 O LYS A 24 -2.876 -0.782 -9.419 1.00 0.00 O ATOM 335 CB LYS A 24 -0.025 -0.015 -10.612 1.00 0.00 C ATOM 336 CG LYS A 24 -0.776 0.685 -11.730 1.00 0.00 C ATOM 337 CD LYS A 24 0.085 0.832 -12.974 1.00 0.00 C ATOM 338 CE LYS A 24 -0.653 1.574 -14.078 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.014 1.366 -15.407 1.00 0.00 N ATOM 0 H LYS A 24 1.286 -0.068 -8.527 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.168 1.126 -9.191 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.994 0.370 -10.574 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.045 -1.078 -10.843 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.676 0.121 -11.974 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.099 1.669 -11.392 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.000 1.368 -12.723 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.381 -0.154 -13.332 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.688 1.234 -14.115 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.675 2.639 -13.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.546 1.887 -16.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.966 1.713 -15.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.016 0.352 -15.638 1.00 0.00 H new ATOM 353 N GLU A 25 -1.312 -2.023 -8.381 1.00 0.00 N ATOM 354 CA GLU A 25 -2.217 -3.134 -8.109 1.00 0.00 C ATOM 355 C GLU A 25 -3.037 -2.873 -6.850 1.00 0.00 C ATOM 356 O GLU A 25 -4.131 -3.412 -6.684 1.00 0.00 O ATOM 357 CB GLU A 25 -1.430 -4.437 -7.958 1.00 0.00 C ATOM 358 CG GLU A 25 -2.306 -5.650 -7.692 1.00 0.00 C ATOM 359 CD GLU A 25 -3.111 -6.067 -8.908 1.00 0.00 C ATOM 360 OE1 GLU A 25 -2.549 -6.759 -9.783 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.302 -5.701 -8.984 1.00 0.00 O ATOM 0 H GLU A 25 -0.360 -2.162 -8.043 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.900 -3.227 -8.953 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.851 -4.609 -8.865 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.717 -4.328 -7.141 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.679 -6.483 -7.373 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.986 -5.429 -6.869 1.00 0.00 H new ATOM 368 N PHE A 26 -2.500 -2.041 -5.963 1.00 0.00 N ATOM 369 CA PHE A 26 -3.180 -1.708 -4.717 1.00 0.00 C ATOM 370 C PHE A 26 -4.157 -0.554 -4.922 1.00 0.00 C ATOM 371 O PHE A 26 -5.252 -0.549 -4.361 1.00 0.00 O ATOM 372 CB PHE A 26 -2.160 -1.343 -3.637 1.00 0.00 C ATOM 373 CG PHE A 26 -2.786 -0.964 -2.325 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.427 0.255 -2.175 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.733 -1.826 -1.242 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.005 0.607 -0.969 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.308 -1.480 -0.034 1.00 0.00 C ATOM 378 CZ PHE A 26 -3.944 -0.262 0.103 1.00 0.00 C ATOM 0 H PHE A 26 -1.596 -1.585 -6.084 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.743 -2.584 -4.394 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.490 -2.189 -3.480 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.548 -0.514 -3.992 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.476 0.938 -3.010 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.236 -2.780 -1.343 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.503 1.560 -0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.260 -2.162 0.802 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.393 0.011 1.047 1.00 0.00 H new ATOM 388 N GLU A 27 -3.749 0.422 -5.727 1.00 0.00 N ATOM 389 CA GLU A 27 -4.588 1.582 -6.004 1.00 0.00 C ATOM 390 C GLU A 27 -5.904 1.161 -6.652 1.00 0.00 C ATOM 391 O GLU A 27 -6.915 1.854 -6.538 1.00 0.00 O ATOM 392 CB GLU A 27 -3.850 2.567 -6.914 1.00 0.00 C ATOM 393 CG GLU A 27 -3.431 1.967 -8.245 1.00 0.00 C ATOM 394 CD GLU A 27 -4.544 1.999 -9.275 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.478 2.812 -9.116 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.479 1.209 -10.241 1.00 0.00 O ATOM 0 H GLU A 27 -2.844 0.433 -6.198 1.00 0.00 H new ATOM 0 HA GLU A 27 -4.811 2.071 -5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.491 3.429 -7.099 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.964 2.934 -6.396 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.569 2.512 -8.630 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.113 0.936 -8.091 1.00 0.00 H new ATOM 403 N ARG A 28 -5.881 0.020 -7.335 1.00 0.00 N ATOM 404 CA ARG A 28 -7.070 -0.494 -8.003 1.00 0.00 C ATOM 405 C ARG A 28 -7.849 -1.431 -7.084 1.00 0.00 C ATOM 406 O ARG A 28 -9.063 -1.298 -6.926 1.00 0.00 O ATOM 407 CB ARG A 28 -6.682 -1.227 -9.288 1.00 0.00 C ATOM 408 CG ARG A 28 -7.871 -1.603 -10.158 1.00 0.00 C ATOM 409 CD ARG A 28 -8.417 -2.974 -9.794 1.00 0.00 C ATOM 410 NE ARG A 28 -9.600 -3.319 -10.576 1.00 0.00 N ATOM 411 CZ ARG A 28 -9.548 -3.793 -11.817 1.00 0.00 C ATOM 412 NH1 ARG A 28 -8.377 -3.978 -12.411 1.00 0.00 N ATOM 413 NH2 ARG A 28 -10.670 -4.083 -12.465 1.00 0.00 N ATOM 0 H ARG A 28 -5.052 -0.565 -7.440 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.709 0.352 -8.255 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.005 -0.597 -9.865 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.132 -2.132 -9.028 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.656 -0.856 -10.045 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.573 -1.596 -11.206 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.644 -3.726 -9.955 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.666 -2.995 -8.733 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.516 -3.189 -10.147 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.513 -3.757 -11.916 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.340 -4.342 -13.363 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.572 -3.942 -12.011 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.630 -4.447 -13.417 1.00 0.00 H new ATOM 427 N THR A 29 -7.141 -2.381 -6.481 1.00 0.00 N ATOM 428 CA THR A 29 -7.765 -3.342 -5.580 1.00 0.00 C ATOM 429 C THR A 29 -6.881 -3.613 -4.368 1.00 0.00 C ATOM 430 O THR A 29 -5.727 -4.019 -4.506 1.00 0.00 O ATOM 431 CB THR A 29 -8.059 -4.674 -6.294 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.593 -5.622 -5.364 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.796 -5.237 -6.931 1.00 0.00 C ATOM 0 H THR A 29 -6.136 -2.505 -6.600 1.00 0.00 H new ATOM 0 HA THR A 29 -8.705 -2.900 -5.250 1.00 0.00 H new ATOM 0 HB THR A 29 -8.791 -4.485 -7.080 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.778 -6.466 -5.827 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.028 -6.178 -7.429 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.408 -4.526 -7.661 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.046 -5.411 -6.160 1.00 0.00 H new ATOM 441 N HIS A 30 -7.430 -3.386 -3.178 1.00 0.00 N ATOM 442 CA HIS A 30 -6.691 -3.607 -1.940 1.00 0.00 C ATOM 443 C HIS A 30 -6.559 -5.098 -1.645 1.00 0.00 C ATOM 444 O HIS A 30 -5.779 -5.504 -0.783 1.00 0.00 O ATOM 445 CB HIS A 30 -7.386 -2.904 -0.774 1.00 0.00 C ATOM 446 CG HIS A 30 -7.496 -1.421 -0.949 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.260 -0.636 -2.026 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.890 -0.571 0.062 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.514 0.660 -1.650 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -7.894 0.672 -0.386 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.384 -3.049 -3.045 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.692 -3.189 -2.063 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.385 -3.322 -0.652 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.838 -3.114 0.145 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -6.951 -0.949 -2.946 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.154 -0.874 1.064 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.418 1.528 -2.285 1.00 0.00 H new ATOM 459 N TYR A 31 -7.327 -5.909 -2.365 1.00 0.00 N ATOM 460 CA TYR A 31 -7.298 -7.354 -2.178 1.00 0.00 C ATOM 461 C TYR A 31 -7.037 -8.069 -3.500 1.00 0.00 C ATOM 462 O TYR A 31 -7.951 -8.567 -4.157 1.00 0.00 O ATOM 463 CB TYR A 31 -8.618 -7.838 -1.576 1.00 0.00 C ATOM 464 CG TYR A 31 -9.048 -7.060 -0.352 1.00 0.00 C ATOM 465 CD1 TYR A 31 -8.112 -6.613 0.573 1.00 0.00 C ATOM 466 CD2 TYR A 31 -10.387 -6.772 -0.122 1.00 0.00 C ATOM 467 CE1 TYR A 31 -8.499 -5.902 1.693 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.783 -6.061 0.995 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.835 -5.628 1.898 1.00 0.00 C ATOM 470 OH TYR A 31 -10.226 -4.920 3.012 1.00 0.00 O ATOM 0 H TYR A 31 -7.977 -5.590 -3.083 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.485 -7.590 -1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.399 -7.769 -2.333 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.522 -8.891 -1.312 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.065 -6.825 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -11.131 -7.109 -0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.760 -5.563 2.404 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.828 -5.846 1.160 1.00 0.00 H new ATOM 0 HH TYR A 31 -11.200 -4.812 3.006 1.00 0.00 H new ATOM 480 N PRO A 32 -5.757 -8.123 -3.899 1.00 0.00 N ATOM 481 CA PRO A 32 -5.343 -8.776 -5.145 1.00 0.00 C ATOM 482 C PRO A 32 -5.491 -10.293 -5.081 1.00 0.00 C ATOM 483 O PRO A 32 -4.599 -10.992 -4.599 1.00 0.00 O ATOM 484 CB PRO A 32 -3.870 -8.386 -5.277 1.00 0.00 C ATOM 485 CG PRO A 32 -3.422 -8.119 -3.881 1.00 0.00 C ATOM 486 CD PRO A 32 -4.616 -7.552 -3.165 1.00 0.00 C ATOM 0 HA PRO A 32 -5.956 -8.467 -5.991 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.288 -9.187 -5.733 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.749 -7.505 -5.907 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.077 -9.034 -3.400 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.588 -7.417 -3.866 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.629 -7.841 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.623 -6.462 -3.196 1.00 0.00 H new ATOM 494 N ASP A 33 -6.618 -10.795 -5.571 1.00 0.00 N ATOM 495 CA ASP A 33 -6.881 -12.230 -5.570 1.00 0.00 C ATOM 496 C ASP A 33 -5.671 -13.003 -6.086 1.00 0.00 C ATOM 497 O ASP A 33 -4.686 -12.413 -6.530 1.00 0.00 O ATOM 498 CB ASP A 33 -8.107 -12.546 -6.427 1.00 0.00 C ATOM 499 CG ASP A 33 -9.392 -12.021 -5.815 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.610 -10.792 -5.859 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.177 -12.838 -5.291 1.00 0.00 O ATOM 0 H ASP A 33 -7.365 -10.230 -5.974 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.077 -12.539 -4.543 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.976 -12.111 -7.418 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.186 -13.625 -6.560 1.00 0.00 H new ATOM 506 N VAL A 34 -5.752 -14.328 -6.025 1.00 0.00 N ATOM 507 CA VAL A 34 -4.665 -15.183 -6.486 1.00 0.00 C ATOM 508 C VAL A 34 -4.278 -14.852 -7.923 1.00 0.00 C ATOM 509 O VAL A 34 -3.114 -14.970 -8.307 1.00 0.00 O ATOM 510 CB VAL A 34 -5.046 -16.673 -6.399 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.313 -16.948 -7.194 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.900 -17.546 -6.888 1.00 0.00 C ATOM 0 H VAL A 34 -6.560 -14.833 -5.661 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.815 -14.995 -5.830 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.240 -16.919 -5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.566 -18.006 -7.121 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.131 -16.350 -6.793 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.151 -16.685 -8.239 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.187 -18.595 -6.819 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.672 -17.299 -7.925 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.019 -17.370 -6.271 1.00 0.00 H new ATOM 522 N PHE A 35 -5.261 -14.437 -8.714 1.00 0.00 N ATOM 523 CA PHE A 35 -5.025 -14.089 -10.110 1.00 0.00 C ATOM 524 C PHE A 35 -4.217 -12.800 -10.220 1.00 0.00 C ATOM 525 O PHE A 35 -3.637 -12.504 -11.265 1.00 0.00 O ATOM 526 CB PHE A 35 -6.354 -13.938 -10.853 1.00 0.00 C ATOM 527 CG PHE A 35 -6.889 -15.233 -11.394 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.137 -15.997 -12.272 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.146 -15.685 -11.026 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.627 -17.189 -12.771 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.641 -16.877 -11.522 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.881 -17.628 -12.396 1.00 0.00 C ATOM 0 H PHE A 35 -6.230 -14.333 -8.412 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.452 -14.896 -10.567 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.091 -13.503 -10.178 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.223 -13.236 -11.676 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.156 -15.657 -12.570 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.746 -15.100 -10.344 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.030 -17.776 -13.453 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.621 -17.220 -11.226 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.267 -18.558 -12.786 1.00 0.00 H new ATOM 542 N ALA A 36 -4.185 -12.034 -9.134 1.00 0.00 N ATOM 543 CA ALA A 36 -3.449 -10.777 -9.106 1.00 0.00 C ATOM 544 C ALA A 36 -2.046 -10.974 -8.540 1.00 0.00 C ATOM 545 O ALA A 36 -1.061 -10.526 -9.127 1.00 0.00 O ATOM 546 CB ALA A 36 -4.208 -9.738 -8.293 1.00 0.00 C ATOM 0 H ALA A 36 -4.661 -12.263 -8.261 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.352 -10.419 -10.131 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.646 -8.804 -8.281 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.186 -9.567 -8.743 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.336 -10.098 -7.272 1.00 0.00 H new ATOM 552 N ARG A 37 -1.964 -11.646 -7.397 1.00 0.00 N ATOM 553 CA ARG A 37 -0.683 -11.901 -6.751 1.00 0.00 C ATOM 554 C ARG A 37 0.196 -12.796 -7.620 1.00 0.00 C ATOM 555 O ARG A 37 1.409 -12.602 -7.701 1.00 0.00 O ATOM 556 CB ARG A 37 -0.897 -12.551 -5.383 1.00 0.00 C ATOM 557 CG ARG A 37 -1.309 -11.567 -4.299 1.00 0.00 C ATOM 558 CD ARG A 37 -0.860 -12.035 -2.924 1.00 0.00 C ATOM 559 NE ARG A 37 -1.778 -13.017 -2.353 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.939 -12.700 -1.792 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.323 -11.432 -1.728 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.720 -13.651 -1.295 1.00 0.00 N ATOM 0 H ARG A 37 -2.770 -12.024 -6.899 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.177 -10.945 -6.616 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.662 -13.322 -5.472 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.023 -13.049 -5.079 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.877 -10.589 -4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.392 -11.446 -4.308 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.137 -12.470 -2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.785 -11.177 -2.256 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.512 -14.001 -2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.726 -10.698 -2.110 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.215 -11.190 -1.297 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.429 -14.627 -1.344 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.611 -13.406 -0.864 1.00 0.00 H new ATOM 576 N GLU A 38 -0.425 -13.777 -8.267 1.00 0.00 N ATOM 577 CA GLU A 38 0.301 -14.703 -9.129 1.00 0.00 C ATOM 578 C GLU A 38 0.884 -13.978 -10.338 1.00 0.00 C ATOM 579 O GLU A 38 2.083 -14.063 -10.607 1.00 0.00 O ATOM 580 CB GLU A 38 -0.621 -15.832 -9.593 1.00 0.00 C ATOM 581 CG GLU A 38 -0.828 -16.917 -8.550 1.00 0.00 C ATOM 582 CD GLU A 38 -1.209 -18.250 -9.164 1.00 0.00 C ATOM 583 OE1 GLU A 38 -0.555 -18.662 -10.145 1.00 0.00 O ATOM 584 OE2 GLU A 38 -2.162 -18.883 -8.662 1.00 0.00 O ATOM 0 H GLU A 38 -1.428 -13.951 -8.211 1.00 0.00 H new ATOM 0 HA GLU A 38 1.122 -15.128 -8.552 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.589 -15.411 -9.864 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.205 -16.281 -10.495 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.086 -17.037 -7.969 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.608 -16.605 -7.856 1.00 0.00 H new ATOM 591 N ARG A 39 0.028 -13.265 -11.063 1.00 0.00 N ATOM 592 CA ARG A 39 0.457 -12.526 -12.244 1.00 0.00 C ATOM 593 C ARG A 39 1.487 -11.462 -11.875 1.00 0.00 C ATOM 594 O ARG A 39 2.493 -11.290 -12.564 1.00 0.00 O ATOM 595 CB ARG A 39 -0.745 -11.873 -12.927 1.00 0.00 C ATOM 596 CG ARG A 39 -1.419 -12.765 -13.957 1.00 0.00 C ATOM 597 CD ARG A 39 -0.806 -12.586 -15.337 1.00 0.00 C ATOM 598 NE ARG A 39 -1.604 -13.224 -16.379 1.00 0.00 N ATOM 599 CZ ARG A 39 -1.483 -12.948 -17.672 1.00 0.00 C ATOM 600 NH1 ARG A 39 -0.597 -12.050 -18.080 1.00 0.00 N ATOM 601 NH2 ARG A 39 -2.246 -13.572 -18.561 1.00 0.00 N ATOM 0 H ARG A 39 -0.967 -13.184 -10.853 1.00 0.00 H new ATOM 0 HA ARG A 39 0.920 -13.231 -12.935 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.475 -11.593 -12.168 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.421 -10.953 -13.413 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.330 -13.807 -13.651 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.484 -12.535 -13.998 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.709 -11.522 -15.555 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.200 -13.005 -15.344 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.294 -13.921 -16.098 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.007 -11.570 -17.400 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.505 -11.839 -19.074 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.927 -14.265 -18.251 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -2.151 -13.358 -19.554 1.00 0.00 H new ATOM 615 N LEU A 40 1.228 -10.748 -10.785 1.00 0.00 N ATOM 616 CA LEU A 40 2.131 -9.700 -10.324 1.00 0.00 C ATOM 617 C LEU A 40 3.460 -10.289 -9.863 1.00 0.00 C ATOM 618 O LEU A 40 4.521 -9.711 -10.096 1.00 0.00 O ATOM 619 CB LEU A 40 1.487 -8.910 -9.183 1.00 0.00 C ATOM 620 CG LEU A 40 1.960 -7.465 -9.016 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.096 -6.523 -9.843 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.938 -7.062 -7.549 1.00 0.00 C ATOM 0 H LEU A 40 0.400 -10.876 -10.204 1.00 0.00 H new ATOM 0 HA LEU A 40 2.324 -9.028 -11.160 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.408 -8.902 -9.337 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.672 -9.442 -8.250 1.00 0.00 H new ATOM 0 HG LEU A 40 2.987 -7.395 -9.375 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.446 -5.499 -9.713 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.163 -6.798 -10.896 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.060 -6.597 -9.514 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.278 -6.031 -7.450 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.922 -7.148 -7.163 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.598 -7.718 -6.982 1.00 0.00 H new ATOM 634 N ALA A 41 3.394 -11.445 -9.210 1.00 0.00 N ATOM 635 CA ALA A 41 4.592 -12.115 -8.721 1.00 0.00 C ATOM 636 C ALA A 41 5.664 -12.184 -9.803 1.00 0.00 C ATOM 637 O ALA A 41 6.855 -12.056 -9.519 1.00 0.00 O ATOM 638 CB ALA A 41 4.250 -13.513 -8.225 1.00 0.00 C ATOM 0 H ALA A 41 2.523 -11.936 -9.008 1.00 0.00 H new ATOM 0 HA ALA A 41 4.989 -11.533 -7.890 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.154 -14.002 -7.863 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.525 -13.444 -7.414 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.825 -14.095 -9.043 1.00 0.00 H new ATOM 644 N ALA A 42 5.233 -12.385 -11.044 1.00 0.00 N ATOM 645 CA ALA A 42 6.157 -12.469 -12.169 1.00 0.00 C ATOM 646 C ALA A 42 6.413 -11.092 -12.772 1.00 0.00 C ATOM 647 O ALA A 42 7.375 -10.899 -13.514 1.00 0.00 O ATOM 648 CB ALA A 42 5.614 -13.418 -13.227 1.00 0.00 C ATOM 0 H ALA A 42 4.250 -12.493 -11.296 1.00 0.00 H new ATOM 0 HA ALA A 42 7.106 -12.858 -11.800 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.313 -13.471 -14.061 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.488 -14.411 -12.795 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.651 -13.053 -13.584 1.00 0.00 H new ATOM 654 N LYS A 43 5.546 -10.139 -12.449 1.00 0.00 N ATOM 655 CA LYS A 43 5.678 -8.779 -12.957 1.00 0.00 C ATOM 656 C LYS A 43 6.781 -8.026 -12.219 1.00 0.00 C ATOM 657 O LYS A 43 7.471 -7.190 -12.801 1.00 0.00 O ATOM 658 CB LYS A 43 4.352 -8.029 -12.818 1.00 0.00 C ATOM 659 CG LYS A 43 4.461 -6.542 -13.106 1.00 0.00 C ATOM 660 CD LYS A 43 4.271 -6.244 -14.584 1.00 0.00 C ATOM 661 CE LYS A 43 3.771 -4.825 -14.806 1.00 0.00 C ATOM 662 NZ LYS A 43 2.284 -4.755 -14.808 1.00 0.00 N ATOM 0 H LYS A 43 4.743 -10.284 -11.837 1.00 0.00 H new ATOM 0 HA LYS A 43 5.946 -8.837 -14.012 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.622 -8.470 -13.497 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.970 -8.168 -11.807 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.712 -6.002 -12.526 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.437 -6.179 -12.783 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.216 -6.384 -15.109 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.561 -6.952 -15.011 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.164 -4.175 -14.024 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.154 -4.449 -15.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.983 -3.772 -14.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.909 -5.355 -15.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 1.919 -5.089 -13.893 1.00 0.00 H new ATOM 676 N ILE A 44 6.941 -8.331 -10.935 1.00 0.00 N ATOM 677 CA ILE A 44 7.960 -7.684 -10.119 1.00 0.00 C ATOM 678 C ILE A 44 8.966 -8.700 -9.589 1.00 0.00 C ATOM 679 O ILE A 44 9.831 -8.369 -8.779 1.00 0.00 O ATOM 680 CB ILE A 44 7.335 -6.929 -8.931 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.258 -7.787 -8.263 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.752 -5.602 -9.394 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.500 -7.063 -7.173 1.00 0.00 C ATOM 0 H ILE A 44 6.378 -9.022 -10.438 1.00 0.00 H new ATOM 0 HA ILE A 44 8.473 -6.970 -10.763 1.00 0.00 H new ATOM 0 HB ILE A 44 8.116 -6.724 -8.198 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.552 -8.126 -9.022 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.724 -8.677 -7.841 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.314 -5.080 -8.543 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.542 -4.989 -9.828 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.982 -5.785 -10.143 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.753 -7.731 -6.744 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.195 -6.748 -6.395 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.005 -6.188 -7.594 1.00 0.00 H new ATOM 695 N ASP A 45 8.846 -9.939 -10.053 1.00 0.00 N ATOM 696 CA ASP A 45 9.747 -11.005 -9.628 1.00 0.00 C ATOM 697 C ASP A 45 9.717 -11.169 -8.112 1.00 0.00 C ATOM 698 O ASP A 45 10.760 -11.185 -7.458 1.00 0.00 O ATOM 699 CB ASP A 45 11.174 -10.712 -10.094 1.00 0.00 C ATOM 700 CG ASP A 45 11.465 -11.287 -11.466 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.122 -12.465 -11.700 1.00 0.00 O ATOM 702 OD2 ASP A 45 12.037 -10.561 -12.306 1.00 0.00 O ATOM 0 H ASP A 45 8.134 -10.230 -10.723 1.00 0.00 H new ATOM 0 HA ASP A 45 9.409 -11.936 -10.083 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.332 -9.634 -10.114 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.880 -11.124 -9.373 1.00 0.00 H new ATOM 707 N LEU A 46 8.515 -11.291 -7.559 1.00 0.00 N ATOM 708 CA LEU A 46 8.348 -11.454 -6.119 1.00 0.00 C ATOM 709 C LEU A 46 7.423 -12.625 -5.806 1.00 0.00 C ATOM 710 O LEU A 46 6.508 -12.944 -6.566 1.00 0.00 O ATOM 711 CB LEU A 46 7.792 -10.170 -5.502 1.00 0.00 C ATOM 712 CG LEU A 46 8.807 -9.059 -5.234 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.098 -7.751 -4.921 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.736 -9.449 -4.093 1.00 0.00 C ATOM 0 H LEU A 46 7.642 -11.280 -8.086 1.00 0.00 H new ATOM 0 HA LEU A 46 9.326 -11.664 -5.686 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.020 -9.777 -6.164 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.305 -10.424 -4.561 1.00 0.00 H new ATOM 0 HG LEU A 46 9.406 -8.918 -6.133 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.837 -6.972 -4.733 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.475 -7.463 -5.768 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.473 -7.878 -4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.452 -8.646 -3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.151 -9.619 -3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.271 -10.361 -4.355 1.00 0.00 H new ATOM 726 N PRO A 47 7.661 -13.279 -4.660 1.00 0.00 N ATOM 727 CA PRO A 47 6.858 -14.423 -4.219 1.00 0.00 C ATOM 728 C PRO A 47 5.448 -14.017 -3.806 1.00 0.00 C ATOM 729 O PRO A 47 5.258 -13.010 -3.126 1.00 0.00 O ATOM 730 CB PRO A 47 7.634 -14.959 -3.014 1.00 0.00 C ATOM 731 CG PRO A 47 8.394 -13.785 -2.501 1.00 0.00 C ATOM 732 CD PRO A 47 8.735 -12.953 -3.707 1.00 0.00 C ATOM 0 HA PRO A 47 6.721 -15.155 -5.015 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.961 -15.357 -2.255 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.304 -15.769 -3.303 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.797 -13.214 -1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.296 -14.102 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.753 -11.889 -3.470 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.717 -13.207 -4.106 1.00 0.00 H new ATOM 740 N GLU A 48 4.463 -14.805 -4.224 1.00 0.00 N ATOM 741 CA GLU A 48 3.070 -14.526 -3.897 1.00 0.00 C ATOM 742 C GLU A 48 2.908 -14.235 -2.407 1.00 0.00 C ATOM 743 O GLU A 48 1.922 -13.633 -1.985 1.00 0.00 O ATOM 744 CB GLU A 48 2.181 -15.706 -4.296 1.00 0.00 C ATOM 745 CG GLU A 48 0.757 -15.306 -4.641 1.00 0.00 C ATOM 746 CD GLU A 48 -0.190 -16.489 -4.669 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.015 -17.432 -3.875 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.137 -16.474 -5.482 1.00 0.00 O ATOM 0 H GLU A 48 4.604 -15.642 -4.790 1.00 0.00 H new ATOM 0 HA GLU A 48 2.763 -13.643 -4.458 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.625 -16.211 -5.154 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.159 -16.426 -3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.401 -14.578 -3.912 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.747 -14.814 -5.614 1.00 0.00 H new ATOM 755 N ALA A 49 3.885 -14.668 -1.616 1.00 0.00 N ATOM 756 CA ALA A 49 3.853 -14.454 -0.176 1.00 0.00 C ATOM 757 C ALA A 49 4.268 -13.029 0.177 1.00 0.00 C ATOM 758 O ALA A 49 3.706 -12.415 1.083 1.00 0.00 O ATOM 759 CB ALA A 49 4.753 -15.458 0.528 1.00 0.00 C ATOM 0 H ALA A 49 4.708 -15.169 -1.950 1.00 0.00 H new ATOM 0 HA ALA A 49 2.828 -14.601 0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.719 -15.286 1.604 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.409 -16.469 0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.777 -15.339 0.174 1.00 0.00 H new ATOM 765 N ARG A 50 5.257 -12.511 -0.544 1.00 0.00 N ATOM 766 CA ARG A 50 5.749 -11.160 -0.306 1.00 0.00 C ATOM 767 C ARG A 50 4.654 -10.129 -0.562 1.00 0.00 C ATOM 768 O ARG A 50 4.363 -9.293 0.294 1.00 0.00 O ATOM 769 CB ARG A 50 6.958 -10.868 -1.199 1.00 0.00 C ATOM 770 CG ARG A 50 8.288 -11.236 -0.562 1.00 0.00 C ATOM 771 CD ARG A 50 8.830 -10.100 0.291 1.00 0.00 C ATOM 772 NE ARG A 50 9.926 -10.536 1.151 1.00 0.00 N ATOM 773 CZ ARG A 50 11.143 -10.825 0.701 1.00 0.00 C ATOM 774 NH1 ARG A 50 11.416 -10.724 -0.593 1.00 0.00 N ATOM 775 NH2 ARG A 50 12.089 -11.214 1.545 1.00 0.00 N ATOM 0 H ARG A 50 5.733 -13.007 -1.298 1.00 0.00 H new ATOM 0 HA ARG A 50 6.053 -11.091 0.739 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.849 -11.416 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.966 -9.807 -1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.164 -12.127 0.053 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.009 -11.484 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.176 -9.294 -0.356 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.027 -9.693 0.906 1.00 0.00 H new ATOM 0 HE ARG A 50 9.748 -10.624 2.152 1.00 0.00 H new ATOM 0 HH11 ARG A 50 10.691 -10.424 -1.245 1.00 0.00 H new ATOM 0 HH12 ARG A 50 12.351 -10.946 -0.936 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.883 -11.292 2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 50 13.022 -11.435 1.198 1.00 0.00 H new ATOM 789 N ILE A 51 4.052 -10.194 -1.744 1.00 0.00 N ATOM 790 CA ILE A 51 2.989 -9.268 -2.112 1.00 0.00 C ATOM 791 C ILE A 51 1.978 -9.114 -0.981 1.00 0.00 C ATOM 792 O ILE A 51 1.627 -7.998 -0.598 1.00 0.00 O ATOM 793 CB ILE A 51 2.253 -9.731 -3.383 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.202 -9.711 -4.583 1.00 0.00 C ATOM 795 CG2 ILE A 51 1.041 -8.850 -3.645 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.802 -10.666 -5.687 1.00 0.00 C ATOM 0 H ILE A 51 4.282 -10.879 -2.464 1.00 0.00 H new ATOM 0 HA ILE A 51 3.463 -8.306 -2.307 1.00 0.00 H new ATOM 0 HB ILE A 51 1.908 -10.754 -3.233 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.243 -8.699 -4.986 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.208 -9.961 -4.245 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.532 -9.190 -4.547 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.358 -8.910 -2.798 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.364 -7.817 -3.778 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.520 -10.598 -6.505 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.789 -11.685 -5.300 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.809 -10.404 -6.053 1.00 0.00 H new ATOM 808 N GLN A 52 1.515 -10.241 -0.451 1.00 0.00 N ATOM 809 CA GLN A 52 0.545 -10.231 0.638 1.00 0.00 C ATOM 810 C GLN A 52 0.974 -9.267 1.740 1.00 0.00 C ATOM 811 O GLN A 52 0.208 -8.394 2.147 1.00 0.00 O ATOM 812 CB GLN A 52 0.378 -11.638 1.213 1.00 0.00 C ATOM 813 CG GLN A 52 0.509 -12.740 0.174 1.00 0.00 C ATOM 814 CD GLN A 52 -0.322 -13.963 0.511 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.528 -13.994 0.269 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.322 -14.980 1.072 1.00 0.00 N ATOM 0 H GLN A 52 1.796 -11.172 -0.758 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.411 -9.894 0.237 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.124 -11.794 1.992 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.600 -11.713 1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.203 -12.355 -0.799 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.556 -13.030 0.088 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.323 -14.911 1.255 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.184 -15.830 1.320 1.00 0.00 H new ATOM 825 N VAL A 53 2.203 -9.432 2.219 1.00 0.00 N ATOM 826 CA VAL A 53 2.733 -8.576 3.273 1.00 0.00 C ATOM 827 C VAL A 53 2.713 -7.111 2.854 1.00 0.00 C ATOM 828 O VAL A 53 2.088 -6.276 3.508 1.00 0.00 O ATOM 829 CB VAL A 53 4.175 -8.972 3.646 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.668 -8.147 4.824 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.255 -10.459 3.955 1.00 0.00 C ATOM 0 H VAL A 53 2.850 -10.150 1.894 1.00 0.00 H new ATOM 0 HA VAL A 53 2.090 -8.711 4.143 1.00 0.00 H new ATOM 0 HB VAL A 53 4.822 -8.766 2.794 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.688 -8.441 5.073 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.649 -7.089 4.561 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.021 -8.318 5.684 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.280 -10.722 4.216 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.596 -10.693 4.791 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.946 -11.030 3.079 1.00 0.00 H new ATOM 841 N TRP A 54 3.401 -6.805 1.759 1.00 0.00 N ATOM 842 CA TRP A 54 3.461 -5.439 1.251 1.00 0.00 C ATOM 843 C TRP A 54 2.071 -4.813 1.205 1.00 0.00 C ATOM 844 O TRP A 54 1.917 -3.606 1.392 1.00 0.00 O ATOM 845 CB TRP A 54 4.090 -5.419 -0.143 1.00 0.00 C ATOM 846 CG TRP A 54 4.351 -4.035 -0.656 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.541 -3.366 -0.640 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.399 -3.151 -1.259 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.387 -2.120 -1.198 1.00 0.00 N ATOM 850 CE2 TRP A 54 4.083 -1.964 -1.586 1.00 0.00 C ATOM 851 CE3 TRP A 54 2.038 -3.248 -1.557 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.448 -0.884 -2.193 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.410 -2.176 -2.160 1.00 0.00 C ATOM 854 CH2 TRP A 54 2.115 -1.006 -2.474 1.00 0.00 C ATOM 0 H TRP A 54 3.925 -7.484 1.207 1.00 0.00 H new ATOM 0 HA TRP A 54 4.080 -4.852 1.930 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.028 -5.973 -0.119 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.431 -5.939 -0.839 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.467 -3.758 -0.247 1.00 0.00 H new ATOM 0 HE1 TRP A 54 6.125 -1.424 -1.306 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.486 -4.146 -1.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.989 0.019 -2.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.358 -2.240 -2.394 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.596 -0.185 -2.947 1.00 0.00 H new ATOM 865 N PHE A 55 1.063 -5.642 0.954 1.00 0.00 N ATOM 866 CA PHE A 55 -0.315 -5.168 0.882 1.00 0.00 C ATOM 867 C PHE A 55 -0.912 -5.018 2.278 1.00 0.00 C ATOM 868 O PHE A 55 -1.637 -4.063 2.555 1.00 0.00 O ATOM 869 CB PHE A 55 -1.165 -6.134 0.053 1.00 0.00 C ATOM 870 CG PHE A 55 -1.197 -5.800 -1.411 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.043 -5.868 -2.176 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.379 -5.417 -2.022 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.069 -5.560 -3.522 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.411 -5.108 -3.370 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.255 -5.181 -4.121 1.00 0.00 C ATOM 0 H PHE A 55 1.174 -6.644 0.797 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.313 -4.190 0.400 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.778 -7.145 0.178 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.184 -6.133 0.440 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.887 -6.165 -1.714 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.287 -5.359 -1.439 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.838 -5.615 -4.106 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.339 -4.810 -3.834 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.278 -4.942 -5.174 1.00 0.00 H new ATOM 885 N SER A 56 -0.601 -5.968 3.154 1.00 0.00 N ATOM 886 CA SER A 56 -1.110 -5.945 4.520 1.00 0.00 C ATOM 887 C SER A 56 -0.781 -4.619 5.200 1.00 0.00 C ATOM 888 O SER A 56 -1.666 -3.932 5.707 1.00 0.00 O ATOM 889 CB SER A 56 -0.521 -7.104 5.326 1.00 0.00 C ATOM 890 OG SER A 56 -0.914 -7.032 6.686 1.00 0.00 O ATOM 0 H SER A 56 0.001 -6.763 2.942 1.00 0.00 H new ATOM 0 HA SER A 56 -2.194 -6.054 4.479 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.849 -8.052 4.899 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.567 -7.083 5.257 1.00 0.00 H new ATOM 0 HG SER A 56 -0.526 -7.785 7.179 1.00 0.00 H new ATOM 896 N ASN A 57 0.501 -4.267 5.205 1.00 0.00 N ATOM 897 CA ASN A 57 0.950 -3.024 5.823 1.00 0.00 C ATOM 898 C ASN A 57 0.278 -1.819 5.170 1.00 0.00 C ATOM 899 O ASN A 57 -0.044 -0.837 5.840 1.00 0.00 O ATOM 900 CB ASN A 57 2.470 -2.895 5.713 1.00 0.00 C ATOM 901 CG ASN A 57 3.199 -3.791 6.696 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.441 -3.408 7.840 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.551 -4.992 6.252 1.00 0.00 N ATOM 0 H ASN A 57 1.247 -4.824 4.788 1.00 0.00 H new ATOM 0 HA ASN A 57 0.670 -3.049 6.876 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.781 -3.145 4.699 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.758 -1.858 5.888 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.043 -5.639 6.868 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.329 -5.267 5.295 1.00 0.00 H new ATOM 910 N ARG A 58 0.068 -1.903 3.860 1.00 0.00 N ATOM 911 CA ARG A 58 -0.565 -0.819 3.118 1.00 0.00 C ATOM 912 C ARG A 58 -1.962 -0.532 3.660 1.00 0.00 C ATOM 913 O ARG A 58 -2.281 0.604 4.010 1.00 0.00 O ATOM 914 CB ARG A 58 -0.647 -1.172 1.631 1.00 0.00 C ATOM 915 CG ARG A 58 0.602 -0.801 0.849 1.00 0.00 C ATOM 916 CD ARG A 58 0.673 0.695 0.588 1.00 0.00 C ATOM 917 NE ARG A 58 0.003 1.066 -0.657 1.00 0.00 N ATOM 918 CZ ARG A 58 -0.124 2.319 -1.078 1.00 0.00 C ATOM 919 NH1 ARG A 58 0.372 3.317 -0.359 1.00 0.00 N ATOM 920 NH2 ARG A 58 -0.746 2.577 -2.221 1.00 0.00 N ATOM 0 H ARG A 58 0.327 -2.709 3.291 1.00 0.00 H new ATOM 0 HA ARG A 58 0.045 0.076 3.240 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.825 -2.243 1.529 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.505 -0.663 1.192 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.486 -1.117 1.403 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.611 -1.338 -0.100 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.215 1.230 1.420 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.717 1.006 0.545 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.388 0.322 -1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.852 3.123 0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 58 0.273 4.279 -0.685 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -1.128 1.812 -2.778 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -0.843 3.540 -2.543 1.00 0.00 H new