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= -0.359 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -2.29 K(o=-2.3,f=-3) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -1.63 F(o=-2.7,f=-1.6) 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= -0.771 X(o=-0.77,f=-0.97) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 11.999 -2.917 -3.543 1.00 0.00 N ATOM 191 CA THR A 15 12.652 -1.880 -4.333 1.00 0.00 C ATOM 192 C THR A 15 11.628 -0.997 -5.036 1.00 0.00 C ATOM 193 O THR A 15 10.507 -1.426 -5.306 1.00 0.00 O ATOM 194 CB THR A 15 13.598 -2.489 -5.386 1.00 0.00 C ATOM 195 OG1 THR A 15 12.836 -3.122 -6.419 1.00 0.00 O ATOM 196 CG2 THR A 15 14.537 -3.501 -4.748 1.00 0.00 C ATOM 0 HA THR A 15 13.234 -1.273 -3.639 1.00 0.00 H new ATOM 0 HB THR A 15 14.195 -1.685 -5.816 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.444 -3.505 -7.085 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.195 -3.918 -5.510 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.135 -3.009 -3.981 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.954 -4.303 -4.294 1.00 0.00 H new ATOM 204 N GLN A 16 12.021 0.237 -5.330 1.00 0.00 N ATOM 205 CA GLN A 16 11.136 1.181 -6.003 1.00 0.00 C ATOM 206 C GLN A 16 10.550 0.568 -7.270 1.00 0.00 C ATOM 207 O GLN A 16 9.434 0.897 -7.670 1.00 0.00 O ATOM 208 CB GLN A 16 11.891 2.466 -6.346 1.00 0.00 C ATOM 209 CG GLN A 16 10.985 3.672 -6.534 1.00 0.00 C ATOM 210 CD GLN A 16 11.573 4.702 -7.480 1.00 0.00 C ATOM 211 OE1 GLN A 16 12.332 5.579 -7.066 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.226 4.600 -8.757 1.00 0.00 N ATOM 0 H GLN A 16 12.946 0.607 -5.113 1.00 0.00 H new ATOM 0 HA GLN A 16 10.317 1.420 -5.324 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.607 2.680 -5.552 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.465 2.308 -7.259 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.020 3.341 -6.918 1.00 0.00 H new ATOM 0 HG3 GLN A 16 10.800 4.137 -5.566 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.594 3.857 -9.056 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.591 5.264 -9.439 1.00 0.00 H new ATOM 221 N GLU A 17 11.309 -0.324 -7.897 1.00 0.00 N ATOM 222 CA GLU A 17 10.865 -0.982 -9.120 1.00 0.00 C ATOM 223 C GLU A 17 9.699 -1.924 -8.838 1.00 0.00 C ATOM 224 O GLU A 17 8.885 -2.203 -9.719 1.00 0.00 O ATOM 225 CB GLU A 17 12.019 -1.757 -9.758 1.00 0.00 C ATOM 226 CG GLU A 17 13.003 -0.876 -10.510 1.00 0.00 C ATOM 227 CD GLU A 17 13.683 0.138 -9.610 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.678 -0.227 -8.950 1.00 0.00 O ATOM 229 OE2 GLU A 17 13.220 1.297 -9.566 1.00 0.00 O ATOM 0 H GLU A 17 12.235 -0.608 -7.578 1.00 0.00 H new ATOM 0 HA GLU A 17 10.528 -0.212 -9.814 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.554 -2.302 -8.980 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.611 -2.499 -10.444 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.760 -1.503 -10.982 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.479 -0.353 -11.310 1.00 0.00 H new ATOM 236 N GLN A 18 9.625 -2.412 -7.604 1.00 0.00 N ATOM 237 CA GLN A 18 8.560 -3.325 -7.206 1.00 0.00 C ATOM 238 C GLN A 18 7.402 -2.565 -6.568 1.00 0.00 C ATOM 239 O GLN A 18 6.239 -2.941 -6.725 1.00 0.00 O ATOM 240 CB GLN A 18 9.096 -4.374 -6.229 1.00 0.00 C ATOM 241 CG GLN A 18 10.248 -5.193 -6.788 1.00 0.00 C ATOM 242 CD GLN A 18 10.790 -6.196 -5.788 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.822 -5.934 -4.585 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.220 -7.351 -6.281 1.00 0.00 N ATOM 0 H GLN A 18 10.290 -2.190 -6.863 1.00 0.00 H new ATOM 0 HA GLN A 18 8.193 -3.827 -8.101 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.425 -3.875 -5.317 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.285 -5.046 -5.950 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.914 -5.721 -7.681 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.050 -4.522 -7.095 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.175 -7.525 -7.285 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.596 -8.064 -5.656 1.00 0.00 H new ATOM 253 N ILE A 19 7.727 -1.495 -5.850 1.00 0.00 N ATOM 254 CA ILE A 19 6.713 -0.682 -5.190 1.00 0.00 C ATOM 255 C ILE A 19 5.786 -0.027 -6.209 1.00 0.00 C ATOM 256 O ILE A 19 4.601 0.175 -5.944 1.00 0.00 O ATOM 257 CB ILE A 19 7.351 0.412 -4.315 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.212 -0.218 -3.219 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.274 1.299 -3.707 1.00 0.00 C ATOM 260 CD1 ILE A 19 8.938 0.796 -2.363 1.00 0.00 C ATOM 0 H ILE A 19 8.684 -1.171 -5.711 1.00 0.00 H new ATOM 0 HA ILE A 19 6.135 -1.352 -4.554 1.00 0.00 H new ATOM 0 HB ILE A 19 7.992 1.031 -4.943 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.579 -0.834 -2.580 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.943 -0.883 -3.680 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.741 2.068 -3.091 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.699 1.772 -4.504 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.610 0.694 -3.090 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.529 0.278 -1.607 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.597 1.396 -2.990 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.212 1.445 -1.874 1.00 0.00 H new ATOM 272 N GLU A 20 6.333 0.301 -7.375 1.00 0.00 N ATOM 273 CA GLU A 20 5.554 0.933 -8.433 1.00 0.00 C ATOM 274 C GLU A 20 4.450 0.002 -8.926 1.00 0.00 C ATOM 275 O GLU A 20 3.311 0.422 -9.128 1.00 0.00 O ATOM 276 CB GLU A 20 6.461 1.327 -9.599 1.00 0.00 C ATOM 277 CG GLU A 20 7.301 0.179 -10.132 1.00 0.00 C ATOM 278 CD GLU A 20 8.066 0.548 -11.388 1.00 0.00 C ATOM 279 OE1 GLU A 20 7.462 0.515 -12.481 1.00 0.00 O ATOM 280 OE2 GLU A 20 9.267 0.871 -11.279 1.00 0.00 O ATOM 0 H GLU A 20 7.312 0.140 -7.611 1.00 0.00 H new ATOM 0 HA GLU A 20 5.092 1.831 -8.022 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.847 1.723 -10.408 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.123 2.132 -9.278 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.005 -0.138 -9.363 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.654 -0.672 -10.343 1.00 0.00 H new ATOM 287 N ALA A 21 4.796 -1.268 -9.118 1.00 0.00 N ATOM 288 CA ALA A 21 3.836 -2.260 -9.585 1.00 0.00 C ATOM 289 C ALA A 21 2.928 -2.721 -8.450 1.00 0.00 C ATOM 290 O ALA A 21 1.765 -3.063 -8.671 1.00 0.00 O ATOM 291 CB ALA A 21 4.561 -3.447 -10.199 1.00 0.00 C ATOM 0 H ALA A 21 5.735 -1.633 -8.957 1.00 0.00 H new ATOM 0 HA ALA A 21 3.212 -1.795 -10.348 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.832 -4.180 -10.544 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.162 -3.109 -11.043 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.209 -3.904 -9.451 1.00 0.00 H new ATOM 297 N LEU A 22 3.465 -2.731 -7.235 1.00 0.00 N ATOM 298 CA LEU A 22 2.702 -3.152 -6.065 1.00 0.00 C ATOM 299 C LEU A 22 1.658 -2.104 -5.689 1.00 0.00 C ATOM 300 O LEU A 22 0.663 -2.414 -5.037 1.00 0.00 O ATOM 301 CB LEU A 22 3.640 -3.400 -4.882 1.00 0.00 C ATOM 302 CG LEU A 22 4.399 -4.727 -4.896 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.640 -4.640 -4.021 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.498 -5.862 -4.434 1.00 0.00 C ATOM 0 H LEU A 22 4.425 -2.453 -7.034 1.00 0.00 H new ATOM 0 HA LEU A 22 2.186 -4.080 -6.313 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.367 -2.589 -4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.056 -3.348 -3.963 1.00 0.00 H new ATOM 0 HG LEU A 22 4.713 -4.933 -5.919 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.168 -5.593 -4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.295 -3.854 -4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.347 -4.411 -2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.055 -6.799 -4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.153 -5.663 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.639 -5.939 -5.101 1.00 0.00 H new ATOM 316 N GLU A 23 1.893 -0.866 -6.108 1.00 0.00 N ATOM 317 CA GLU A 23 0.973 0.228 -5.817 1.00 0.00 C ATOM 318 C GLU A 23 -0.173 0.257 -6.825 1.00 0.00 C ATOM 319 O GLU A 23 -1.340 0.380 -6.453 1.00 0.00 O ATOM 320 CB GLU A 23 1.713 1.566 -5.829 1.00 0.00 C ATOM 321 CG GLU A 23 2.286 1.958 -4.478 1.00 0.00 C ATOM 322 CD GLU A 23 2.440 3.458 -4.323 1.00 0.00 C ATOM 323 OE1 GLU A 23 2.771 4.127 -5.326 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.233 3.965 -3.200 1.00 0.00 O ATOM 0 H GLU A 23 2.713 -0.594 -6.651 1.00 0.00 H new ATOM 0 HA GLU A 23 0.556 0.063 -4.823 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.523 1.517 -6.557 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.030 2.346 -6.164 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.637 1.580 -3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.258 1.481 -4.347 1.00 0.00 H new ATOM 331 N LYS A 24 0.170 0.145 -8.103 1.00 0.00 N ATOM 332 CA LYS A 24 -0.826 0.158 -9.167 1.00 0.00 C ATOM 333 C LYS A 24 -1.892 -0.905 -8.928 1.00 0.00 C ATOM 334 O LYS A 24 -3.079 -0.672 -9.159 1.00 0.00 O ATOM 335 CB LYS A 24 -0.158 -0.072 -10.525 1.00 0.00 C ATOM 336 CG LYS A 24 -0.928 0.523 -11.691 1.00 0.00 C ATOM 337 CD LYS A 24 -0.141 0.422 -12.987 1.00 0.00 C ATOM 338 CE LYS A 24 -0.799 1.223 -14.102 1.00 0.00 C ATOM 339 NZ LYS A 24 0.195 1.700 -15.103 1.00 0.00 N ATOM 0 H LYS A 24 1.132 0.044 -8.428 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.306 1.136 -9.167 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.844 0.358 -10.505 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.042 -1.144 -10.686 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.881 0.005 -11.801 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.156 1.568 -11.483 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.874 0.785 -12.827 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.062 -0.623 -13.286 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.548 0.606 -14.599 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.323 2.078 -13.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.292 2.241 -15.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.895 2.309 -14.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.677 0.883 -15.530 1.00 0.00 H new ATOM 353 N GLU A 25 -1.462 -2.074 -8.461 1.00 0.00 N ATOM 354 CA GLU A 25 -2.381 -3.173 -8.190 1.00 0.00 C ATOM 355 C GLU A 25 -3.268 -2.857 -6.989 1.00 0.00 C ATOM 356 O GLU A 25 -4.400 -3.333 -6.897 1.00 0.00 O ATOM 357 CB GLU A 25 -1.604 -4.466 -7.937 1.00 0.00 C ATOM 358 CG GLU A 25 -2.492 -5.661 -7.636 1.00 0.00 C ATOM 359 CD GLU A 25 -3.555 -5.880 -8.695 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.603 -5.203 -8.630 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.340 -6.726 -9.587 1.00 0.00 O ATOM 0 H GLU A 25 -0.484 -2.284 -8.263 1.00 0.00 H new ATOM 0 HA GLU A 25 -3.017 -3.305 -9.065 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.993 -4.689 -8.811 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.921 -4.312 -7.102 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.875 -6.556 -7.555 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.973 -5.517 -6.668 1.00 0.00 H new ATOM 368 N PHE A 26 -2.745 -2.050 -6.071 1.00 0.00 N ATOM 369 CA PHE A 26 -3.487 -1.671 -4.874 1.00 0.00 C ATOM 370 C PHE A 26 -4.532 -0.606 -5.197 1.00 0.00 C ATOM 371 O PHE A 26 -5.651 -0.646 -4.688 1.00 0.00 O ATOM 372 CB PHE A 26 -2.531 -1.154 -3.798 1.00 0.00 C ATOM 373 CG PHE A 26 -3.175 -0.997 -2.450 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.174 -0.057 -2.250 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.782 -1.788 -1.383 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.769 0.090 -1.012 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.373 -1.645 -0.141 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.367 -0.704 0.045 1.00 0.00 C ATOM 0 H PHE A 26 -1.810 -1.646 -6.133 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.000 -2.557 -4.499 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.688 -1.840 -3.712 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -2.128 -0.192 -4.113 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.491 0.568 -3.072 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.005 -2.525 -1.523 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.548 0.825 -0.870 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.058 -2.268 0.683 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.829 -0.589 1.014 1.00 0.00 H new ATOM 388 N GLU A 27 -4.156 0.345 -6.046 1.00 0.00 N ATOM 389 CA GLU A 27 -5.058 1.421 -6.436 1.00 0.00 C ATOM 390 C GLU A 27 -6.346 0.862 -7.033 1.00 0.00 C ATOM 391 O GLU A 27 -7.409 1.473 -6.926 1.00 0.00 O ATOM 392 CB GLU A 27 -4.377 2.349 -7.444 1.00 0.00 C ATOM 393 CG GLU A 27 -3.134 3.032 -6.899 1.00 0.00 C ATOM 394 CD GLU A 27 -2.755 4.271 -7.688 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.631 5.137 -7.891 1.00 0.00 O ATOM 396 OE2 GLU A 27 -1.582 4.373 -8.103 1.00 0.00 O ATOM 0 H GLU A 27 -3.233 0.392 -6.477 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.309 1.991 -5.541 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.107 1.774 -8.330 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.089 3.110 -7.763 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.302 3.306 -5.858 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.302 2.328 -6.913 1.00 0.00 H new ATOM 403 N ARG A 28 -6.242 -0.304 -7.662 1.00 0.00 N ATOM 404 CA ARG A 28 -7.397 -0.946 -8.278 1.00 0.00 C ATOM 405 C ARG A 28 -8.103 -1.863 -7.284 1.00 0.00 C ATOM 406 O ARG A 28 -9.329 -1.842 -7.165 1.00 0.00 O ATOM 407 CB ARG A 28 -6.967 -1.744 -9.510 1.00 0.00 C ATOM 408 CG ARG A 28 -8.051 -1.861 -10.570 1.00 0.00 C ATOM 409 CD ARG A 28 -7.470 -2.249 -11.920 1.00 0.00 C ATOM 410 NE ARG A 28 -8.450 -2.122 -12.995 1.00 0.00 N ATOM 411 CZ ARG A 28 -8.721 -0.976 -13.611 1.00 0.00 C ATOM 412 NH1 ARG A 28 -8.086 0.135 -13.259 1.00 0.00 N ATOM 413 NH2 ARG A 28 -9.626 -0.939 -14.580 1.00 0.00 N ATOM 0 H ARG A 28 -5.370 -0.823 -7.758 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.094 -0.166 -8.585 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.090 -1.271 -9.951 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.667 -2.744 -9.198 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.785 -2.605 -10.261 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.578 -0.911 -10.659 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.608 -1.618 -12.139 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.110 -3.277 -11.878 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.954 -2.959 -13.289 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.389 0.110 -12.515 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.295 1.014 -13.733 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.115 -1.791 -14.854 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.833 -0.058 -15.052 1.00 0.00 H new ATOM 427 N THR A 29 -7.322 -2.670 -6.574 1.00 0.00 N ATOM 428 CA THR A 29 -7.871 -3.597 -5.592 1.00 0.00 C ATOM 429 C THR A 29 -6.940 -3.744 -4.393 1.00 0.00 C ATOM 430 O THR A 29 -5.754 -4.034 -4.548 1.00 0.00 O ATOM 431 CB THR A 29 -8.119 -4.986 -6.208 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.710 -5.855 -5.235 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.820 -5.594 -6.716 1.00 0.00 C ATOM 0 H THR A 29 -6.306 -2.701 -6.661 1.00 0.00 H new ATOM 0 HA THR A 29 -8.822 -3.179 -5.261 1.00 0.00 H new ATOM 0 HB THR A 29 -8.800 -4.868 -7.051 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.866 -6.736 -5.635 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.021 -6.575 -7.147 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.388 -4.945 -7.478 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.119 -5.698 -5.888 1.00 0.00 H new ATOM 441 N HIS A 30 -7.486 -3.543 -3.198 1.00 0.00 N ATOM 442 CA HIS A 30 -6.703 -3.655 -1.972 1.00 0.00 C ATOM 443 C HIS A 30 -6.462 -5.119 -1.614 1.00 0.00 C ATOM 444 O HIS A 30 -5.640 -5.430 -0.751 1.00 0.00 O ATOM 445 CB HIS A 30 -7.417 -2.946 -0.820 1.00 0.00 C ATOM 446 CG HIS A 30 -7.644 -1.486 -1.064 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.507 -0.745 -2.188 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.062 -0.615 -0.082 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.843 0.547 -1.868 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.174 0.599 -0.590 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.466 -3.302 -3.052 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.738 -3.177 -2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.378 -3.430 -0.646 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.829 -3.067 0.090 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.209 -1.084 -3.103 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.266 -0.883 0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.838 1.385 -2.550 1.00 0.00 H new ATOM 459 N TYR A 31 -7.186 -6.012 -2.279 1.00 0.00 N ATOM 460 CA TYR A 31 -7.053 -7.442 -2.028 1.00 0.00 C ATOM 461 C TYR A 31 -6.945 -8.218 -3.338 1.00 0.00 C ATOM 462 O TYR A 31 -7.915 -8.794 -3.829 1.00 0.00 O ATOM 463 CB TYR A 31 -8.245 -7.953 -1.217 1.00 0.00 C ATOM 464 CG TYR A 31 -8.538 -7.127 0.015 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.584 -6.972 1.014 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.766 -6.501 0.180 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.846 -6.219 2.142 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.037 -5.744 1.305 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.074 -5.606 2.283 1.00 0.00 C ATOM 470 OH TYR A 31 -9.341 -4.855 3.404 1.00 0.00 O ATOM 0 H TYR A 31 -7.871 -5.771 -2.996 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.139 -7.600 -1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.129 -7.965 -1.855 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.054 -8.983 -0.917 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.621 -7.449 0.906 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.523 -6.607 -0.583 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.094 -6.111 2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.998 -5.263 1.417 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.249 -4.492 3.346 1.00 0.00 H new ATOM 480 N PRO A 32 -5.735 -8.235 -3.916 1.00 0.00 N ATOM 481 CA PRO A 32 -5.469 -8.936 -5.176 1.00 0.00 C ATOM 482 C PRO A 32 -5.522 -10.452 -5.017 1.00 0.00 C ATOM 483 O PRO A 32 -4.632 -11.055 -4.416 1.00 0.00 O ATOM 484 CB PRO A 32 -4.052 -8.486 -5.540 1.00 0.00 C ATOM 485 CG PRO A 32 -3.424 -8.120 -4.240 1.00 0.00 C ATOM 486 CD PRO A 32 -4.532 -7.570 -3.385 1.00 0.00 C ATOM 0 HA PRO A 32 -6.213 -8.703 -5.937 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.499 -9.283 -6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.070 -7.637 -6.224 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.964 -8.989 -3.771 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.636 -7.380 -4.382 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.378 -7.800 -2.331 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.603 -6.485 -3.468 1.00 0.00 H new ATOM 494 N ASP A 33 -6.570 -11.062 -5.559 1.00 0.00 N ATOM 495 CA ASP A 33 -6.738 -12.509 -5.480 1.00 0.00 C ATOM 496 C ASP A 33 -5.508 -13.230 -6.023 1.00 0.00 C ATOM 497 O ASP A 33 -4.508 -12.599 -6.368 1.00 0.00 O ATOM 498 CB ASP A 33 -7.983 -12.942 -6.256 1.00 0.00 C ATOM 499 CG ASP A 33 -9.245 -12.279 -5.742 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.435 -11.076 -6.015 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.043 -12.963 -5.067 1.00 0.00 O ATOM 0 H ASP A 33 -7.316 -10.577 -6.058 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.861 -12.779 -4.431 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.853 -12.700 -7.311 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.091 -14.024 -6.189 1.00 0.00 H new ATOM 506 N VAL A 34 -5.588 -14.554 -6.095 1.00 0.00 N ATOM 507 CA VAL A 34 -4.482 -15.362 -6.595 1.00 0.00 C ATOM 508 C VAL A 34 -4.110 -14.961 -8.018 1.00 0.00 C ATOM 509 O VAL A 34 -2.931 -14.891 -8.367 1.00 0.00 O ATOM 510 CB VAL A 34 -4.826 -16.863 -6.570 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.069 -17.140 -7.401 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.648 -17.687 -7.067 1.00 0.00 C ATOM 0 H VAL A 34 -6.408 -15.091 -5.813 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.634 -15.181 -5.935 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.035 -17.153 -5.540 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.296 -18.206 -7.371 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.910 -16.578 -6.996 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.892 -16.835 -8.433 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.908 -18.745 -7.043 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.406 -17.396 -8.089 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.784 -17.511 -6.426 1.00 0.00 H new ATOM 522 N PHE A 35 -5.122 -14.698 -8.837 1.00 0.00 N ATOM 523 CA PHE A 35 -4.902 -14.305 -10.224 1.00 0.00 C ATOM 524 C PHE A 35 -4.139 -12.985 -10.300 1.00 0.00 C ATOM 525 O PHE A 35 -3.505 -12.680 -11.310 1.00 0.00 O ATOM 526 CB PHE A 35 -6.238 -14.176 -10.959 1.00 0.00 C ATOM 527 CG PHE A 35 -6.729 -15.471 -11.540 1.00 0.00 C ATOM 528 CD1 PHE A 35 -5.915 -16.225 -12.370 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.004 -15.934 -11.257 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.363 -17.418 -12.907 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.458 -17.126 -11.791 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.636 -17.868 -12.617 1.00 0.00 C ATOM 0 H PHE A 35 -6.104 -14.750 -8.564 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.304 -15.080 -10.704 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -6.988 -13.789 -10.269 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.134 -13.444 -11.760 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.919 -15.877 -12.600 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.650 -15.357 -10.612 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.718 -17.997 -13.552 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.454 -17.476 -11.563 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.989 -18.799 -13.036 1.00 0.00 H new ATOM 542 N ALA A 36 -4.206 -12.207 -9.225 1.00 0.00 N ATOM 543 CA ALA A 36 -3.521 -10.921 -9.169 1.00 0.00 C ATOM 544 C ALA A 36 -2.103 -11.078 -8.628 1.00 0.00 C ATOM 545 O ALA A 36 -1.137 -10.646 -9.259 1.00 0.00 O ATOM 546 CB ALA A 36 -4.307 -9.941 -8.312 1.00 0.00 C ATOM 0 H ALA A 36 -4.727 -12.444 -8.381 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.455 -10.528 -10.184 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.784 -8.985 -8.279 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.299 -9.797 -8.741 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.403 -10.337 -7.301 1.00 0.00 H new ATOM 552 N ARG A 37 -1.986 -11.698 -7.459 1.00 0.00 N ATOM 553 CA ARG A 37 -0.686 -11.910 -6.834 1.00 0.00 C ATOM 554 C ARG A 37 0.212 -12.767 -7.722 1.00 0.00 C ATOM 555 O ARG A 37 1.410 -12.513 -7.838 1.00 0.00 O ATOM 556 CB ARG A 37 -0.855 -12.578 -5.468 1.00 0.00 C ATOM 557 CG ARG A 37 -1.313 -11.623 -4.377 1.00 0.00 C ATOM 558 CD ARG A 37 -0.856 -12.088 -3.003 1.00 0.00 C ATOM 559 NE ARG A 37 -1.759 -13.084 -2.434 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.948 -12.791 -1.919 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.374 -11.536 -1.902 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.712 -13.754 -1.420 1.00 0.00 N ATOM 0 H ARG A 37 -2.775 -12.062 -6.925 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.214 -10.937 -6.700 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.578 -13.389 -5.556 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.093 -13.027 -5.172 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.919 -10.626 -4.575 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.400 -11.545 -4.393 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.147 -12.509 -3.078 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.793 -11.231 -2.333 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.460 -14.059 -2.432 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.789 -10.794 -2.285 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.287 -11.313 -1.506 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.387 -14.721 -1.431 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.625 -13.528 -1.025 1.00 0.00 H new ATOM 576 N GLU A 38 -0.377 -13.783 -8.346 1.00 0.00 N ATOM 577 CA GLU A 38 0.369 -14.677 -9.222 1.00 0.00 C ATOM 578 C GLU A 38 0.939 -13.918 -10.418 1.00 0.00 C ATOM 579 O GLU A 38 2.137 -13.979 -10.691 1.00 0.00 O ATOM 580 CB GLU A 38 -0.528 -15.817 -9.708 1.00 0.00 C ATOM 581 CG GLU A 38 -0.716 -16.923 -8.683 1.00 0.00 C ATOM 582 CD GLU A 38 -1.263 -18.198 -9.294 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.242 -18.114 -10.066 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.713 -19.281 -9.002 1.00 0.00 O ATOM 0 H GLU A 38 -1.368 -14.007 -8.260 1.00 0.00 H new ATOM 0 HA GLU A 38 1.198 -15.095 -8.651 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.504 -15.411 -9.976 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.100 -16.243 -10.615 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.240 -17.135 -8.204 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.394 -16.578 -7.903 1.00 0.00 H new ATOM 591 N ARG A 39 0.070 -13.203 -11.126 1.00 0.00 N ATOM 592 CA ARG A 39 0.485 -12.435 -12.292 1.00 0.00 C ATOM 593 C ARG A 39 1.502 -11.365 -11.904 1.00 0.00 C ATOM 594 O ARG A 39 2.496 -11.157 -12.601 1.00 0.00 O ATOM 595 CB ARG A 39 -0.730 -11.782 -12.957 1.00 0.00 C ATOM 596 CG ARG A 39 -1.402 -12.664 -13.997 1.00 0.00 C ATOM 597 CD ARG A 39 -0.801 -12.453 -15.377 1.00 0.00 C ATOM 598 NE ARG A 39 0.435 -13.210 -15.558 1.00 0.00 N ATOM 599 CZ ARG A 39 0.469 -14.512 -15.818 1.00 0.00 C ATOM 600 NH1 ARG A 39 -0.661 -15.198 -15.928 1.00 0.00 N ATOM 601 NH2 ARG A 39 1.633 -15.131 -15.970 1.00 0.00 N ATOM 0 H ARG A 39 -0.925 -13.140 -10.912 1.00 0.00 H new ATOM 0 HA ARG A 39 0.955 -13.119 -12.999 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.458 -11.522 -12.189 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.418 -10.851 -13.430 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.299 -13.710 -13.710 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.469 -12.445 -14.026 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.523 -12.752 -16.136 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.601 -11.392 -15.527 1.00 0.00 H new ATOM 0 HE ARG A 39 1.321 -12.711 -15.480 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.558 -14.726 -15.813 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.633 -16.198 -16.128 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.504 -14.607 -15.887 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.657 -16.131 -16.170 1.00 0.00 H new ATOM 615 N LEU A 40 1.246 -10.689 -10.790 1.00 0.00 N ATOM 616 CA LEU A 40 2.139 -9.640 -10.309 1.00 0.00 C ATOM 617 C LEU A 40 3.473 -10.225 -9.858 1.00 0.00 C ATOM 618 O LEU A 40 4.528 -9.631 -10.074 1.00 0.00 O ATOM 619 CB LEU A 40 1.487 -8.877 -9.155 1.00 0.00 C ATOM 620 CG LEU A 40 1.958 -7.437 -8.951 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.108 -6.477 -9.768 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.916 -7.066 -7.476 1.00 0.00 C ATOM 0 H LEU A 40 0.428 -10.848 -10.202 1.00 0.00 H new ATOM 0 HA LEU A 40 2.326 -8.950 -11.132 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.409 -8.866 -9.316 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.666 -9.430 -8.233 1.00 0.00 H new ATOM 0 HG LEU A 40 2.989 -7.360 -9.295 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.458 -5.457 -9.610 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.189 -6.729 -10.825 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.067 -6.556 -9.455 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.255 -6.038 -7.350 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.895 -7.160 -7.106 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.568 -7.734 -6.914 1.00 0.00 H new ATOM 634 N ALA A 41 3.417 -11.396 -9.229 1.00 0.00 N ATOM 635 CA ALA A 41 4.621 -12.064 -8.751 1.00 0.00 C ATOM 636 C ALA A 41 5.702 -12.082 -9.826 1.00 0.00 C ATOM 637 O ALA A 41 6.891 -11.976 -9.525 1.00 0.00 O ATOM 638 CB ALA A 41 4.296 -13.480 -8.302 1.00 0.00 C ATOM 0 H ALA A 41 2.551 -11.900 -9.039 1.00 0.00 H new ATOM 0 HA ALA A 41 5.003 -11.504 -7.898 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.205 -13.967 -7.948 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.564 -13.447 -7.495 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.886 -14.043 -9.141 1.00 0.00 H new ATOM 644 N ALA A 42 5.283 -12.218 -11.079 1.00 0.00 N ATOM 645 CA ALA A 42 6.216 -12.249 -12.198 1.00 0.00 C ATOM 646 C ALA A 42 6.458 -10.848 -12.751 1.00 0.00 C ATOM 647 O ALA A 42 7.435 -10.611 -13.461 1.00 0.00 O ATOM 648 CB ALA A 42 5.695 -13.168 -13.294 1.00 0.00 C ATOM 0 H ALA A 42 4.302 -12.309 -11.345 1.00 0.00 H new ATOM 0 HA ALA A 42 7.168 -12.637 -11.835 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.402 -13.182 -14.124 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.580 -14.177 -12.898 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.730 -12.804 -13.646 1.00 0.00 H new ATOM 654 N LYS A 43 5.562 -9.925 -12.421 1.00 0.00 N ATOM 655 CA LYS A 43 5.677 -8.547 -12.882 1.00 0.00 C ATOM 656 C LYS A 43 6.782 -7.812 -12.131 1.00 0.00 C ATOM 657 O LYS A 43 7.420 -6.908 -12.674 1.00 0.00 O ATOM 658 CB LYS A 43 4.347 -7.813 -12.700 1.00 0.00 C ATOM 659 CG LYS A 43 4.440 -6.317 -12.944 1.00 0.00 C ATOM 660 CD LYS A 43 4.185 -5.972 -14.402 1.00 0.00 C ATOM 661 CE LYS A 43 4.178 -4.467 -14.626 1.00 0.00 C ATOM 662 NZ LYS A 43 5.548 -3.935 -14.864 1.00 0.00 N ATOM 0 H LYS A 43 4.747 -10.107 -11.835 1.00 0.00 H new ATOM 0 HA LYS A 43 5.932 -8.566 -13.942 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.610 -8.239 -13.381 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.982 -7.986 -11.688 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.716 -5.799 -12.315 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.428 -5.961 -12.652 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.953 -6.430 -15.025 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.229 -6.392 -14.714 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.543 -4.230 -15.480 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.742 -3.973 -13.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.500 -2.907 -15.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.148 -4.139 -14.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.955 -4.388 -15.707 1.00 0.00 H new ATOM 676 N ILE A 44 7.005 -8.205 -10.882 1.00 0.00 N ATOM 677 CA ILE A 44 8.035 -7.585 -10.057 1.00 0.00 C ATOM 678 C ILE A 44 9.041 -8.619 -9.564 1.00 0.00 C ATOM 679 O ILE A 44 9.955 -8.298 -8.806 1.00 0.00 O ATOM 680 CB ILE A 44 7.424 -6.859 -8.844 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.312 -7.707 -8.222 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.890 -5.495 -9.256 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.536 -6.986 -7.143 1.00 0.00 C ATOM 0 H ILE A 44 6.486 -8.951 -10.418 1.00 0.00 H new ATOM 0 HA ILE A 44 8.546 -6.856 -10.686 1.00 0.00 H new ATOM 0 HB ILE A 44 8.204 -6.711 -8.097 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.623 -8.020 -9.006 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.749 -8.613 -7.801 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.461 -4.995 -8.388 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.704 -4.892 -9.657 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.121 -5.620 -10.019 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.764 -7.646 -6.747 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.213 -6.696 -6.340 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.070 -6.095 -7.564 1.00 0.00 H new ATOM 695 N ASP A 45 8.866 -9.862 -10.001 1.00 0.00 N ATOM 696 CA ASP A 45 9.760 -10.945 -9.607 1.00 0.00 C ATOM 697 C ASP A 45 9.736 -11.145 -8.094 1.00 0.00 C ATOM 698 O ASP A 45 10.783 -11.249 -7.453 1.00 0.00 O ATOM 699 CB ASP A 45 11.187 -10.651 -10.071 1.00 0.00 C ATOM 700 CG ASP A 45 11.990 -11.914 -10.312 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.428 -12.875 -10.880 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.178 -11.943 -9.932 1.00 0.00 O ATOM 0 H ASP A 45 8.113 -10.144 -10.628 1.00 0.00 H new ATOM 0 HA ASP A 45 9.413 -11.862 -10.083 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.154 -10.065 -10.989 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.691 -10.041 -9.321 1.00 0.00 H new ATOM 707 N LEU A 46 8.535 -11.197 -7.529 1.00 0.00 N ATOM 708 CA LEU A 46 8.373 -11.383 -6.091 1.00 0.00 C ATOM 709 C LEU A 46 7.492 -12.593 -5.794 1.00 0.00 C ATOM 710 O LEU A 46 6.602 -12.946 -6.568 1.00 0.00 O ATOM 711 CB LEU A 46 7.769 -10.129 -5.458 1.00 0.00 C ATOM 712 CG LEU A 46 8.754 -9.014 -5.105 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.013 -7.716 -4.823 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.605 -9.413 -3.908 1.00 0.00 C ATOM 0 H LEU A 46 7.659 -11.113 -8.045 1.00 0.00 H new ATOM 0 HA LEU A 46 9.358 -11.560 -5.660 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.023 -9.724 -6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.243 -10.422 -4.550 1.00 0.00 H new ATOM 0 HG LEU A 46 9.413 -8.855 -5.959 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.730 -6.934 -4.574 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.447 -7.421 -5.707 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.330 -7.862 -3.986 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.300 -8.608 -3.671 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.960 -9.600 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.165 -10.318 -4.145 1.00 0.00 H new ATOM 726 N PRO A 47 7.741 -13.240 -4.647 1.00 0.00 N ATOM 727 CA PRO A 47 6.978 -14.417 -4.220 1.00 0.00 C ATOM 728 C PRO A 47 5.547 -14.069 -3.826 1.00 0.00 C ATOM 729 O PRO A 47 5.309 -13.086 -3.125 1.00 0.00 O ATOM 730 CB PRO A 47 7.759 -14.924 -3.005 1.00 0.00 C ATOM 731 CG PRO A 47 8.463 -13.722 -2.478 1.00 0.00 C ATOM 732 CD PRO A 47 8.786 -12.873 -3.677 1.00 0.00 C ATOM 0 HA PRO A 47 6.881 -15.152 -5.019 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.092 -15.352 -2.256 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.466 -15.705 -3.286 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.834 -13.179 -1.773 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.370 -14.004 -1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.756 -11.810 -3.437 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.784 -13.084 -4.062 1.00 0.00 H new ATOM 740 N GLU A 48 4.598 -14.881 -4.282 1.00 0.00 N ATOM 741 CA GLU A 48 3.191 -14.657 -3.976 1.00 0.00 C ATOM 742 C GLU A 48 2.992 -14.395 -2.486 1.00 0.00 C ATOM 743 O GLU A 48 1.980 -13.830 -2.074 1.00 0.00 O ATOM 744 CB GLU A 48 2.354 -15.863 -4.409 1.00 0.00 C ATOM 745 CG GLU A 48 0.897 -15.527 -4.681 1.00 0.00 C ATOM 746 CD GLU A 48 -0.004 -16.745 -4.624 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.166 -17.565 -3.697 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.878 -16.880 -5.505 1.00 0.00 O ATOM 0 H GLU A 48 4.778 -15.699 -4.864 1.00 0.00 H new ATOM 0 HA GLU A 48 2.862 -13.777 -4.529 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.793 -16.295 -5.309 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.403 -16.626 -3.632 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.555 -14.793 -3.952 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.813 -15.063 -5.664 1.00 0.00 H new ATOM 755 N ALA A 49 3.965 -14.813 -1.683 1.00 0.00 N ATOM 756 CA ALA A 49 3.899 -14.623 -0.240 1.00 0.00 C ATOM 757 C ALA A 49 4.244 -13.187 0.141 1.00 0.00 C ATOM 758 O ALA A 49 3.612 -12.598 1.020 1.00 0.00 O ATOM 759 CB ALA A 49 4.833 -15.596 0.464 1.00 0.00 C ATOM 0 H ALA A 49 4.808 -15.286 -2.008 1.00 0.00 H new ATOM 0 HA ALA A 49 2.876 -14.821 0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.773 -15.443 1.542 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.540 -16.619 0.226 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.856 -15.425 0.129 1.00 0.00 H new ATOM 765 N ARG A 50 5.249 -12.627 -0.524 1.00 0.00 N ATOM 766 CA ARG A 50 5.678 -11.260 -0.253 1.00 0.00 C ATOM 767 C ARG A 50 4.543 -10.274 -0.507 1.00 0.00 C ATOM 768 O ARG A 50 4.205 -9.464 0.358 1.00 0.00 O ATOM 769 CB ARG A 50 6.885 -10.901 -1.122 1.00 0.00 C ATOM 770 CG ARG A 50 8.221 -11.225 -0.474 1.00 0.00 C ATOM 771 CD ARG A 50 8.703 -10.086 0.410 1.00 0.00 C ATOM 772 NE ARG A 50 9.808 -10.493 1.274 1.00 0.00 N ATOM 773 CZ ARG A 50 9.668 -11.321 2.304 1.00 0.00 C ATOM 774 NH1 ARG A 50 8.478 -11.828 2.595 1.00 0.00 N ATOM 775 NH2 ARG A 50 10.721 -11.645 3.044 1.00 0.00 N ATOM 0 H ARG A 50 5.782 -13.099 -1.255 1.00 0.00 H new ATOM 0 HA ARG A 50 5.963 -11.196 0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.811 -11.435 -2.069 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.852 -9.836 -1.353 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.127 -12.134 0.121 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.962 -11.425 -1.247 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.020 -9.251 -0.215 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.876 -9.728 1.023 1.00 0.00 H new ATOM 0 HE ARG A 50 10.737 -10.122 1.076 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.667 -11.583 2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.374 -12.463 3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.639 -11.258 2.822 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.613 -12.281 3.834 1.00 0.00 H new ATOM 789 N ILE A 51 3.957 -10.347 -1.699 1.00 0.00 N ATOM 790 CA ILE A 51 2.860 -9.460 -2.065 1.00 0.00 C ATOM 791 C ILE A 51 1.828 -9.371 -0.947 1.00 0.00 C ATOM 792 O ILE A 51 1.435 -8.279 -0.538 1.00 0.00 O ATOM 793 CB ILE A 51 2.164 -9.932 -3.355 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.127 -9.847 -4.541 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.917 -9.100 -3.618 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.816 -10.835 -5.644 1.00 0.00 C ATOM 0 H ILE A 51 4.224 -11.011 -2.426 1.00 0.00 H new ATOM 0 HA ILE A 51 3.293 -8.474 -2.234 1.00 0.00 H new ATOM 0 HB ILE A 51 1.864 -10.972 -3.229 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.098 -8.837 -4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.143 -10.019 -4.186 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.436 -9.445 -4.533 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.226 -9.206 -2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.195 -8.052 -3.728 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.539 -10.718 -6.452 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.873 -11.850 -5.250 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.812 -10.650 -6.026 1.00 0.00 H new ATOM 808 N GLN A 52 1.395 -10.528 -0.455 1.00 0.00 N ATOM 809 CA GLN A 52 0.409 -10.581 0.618 1.00 0.00 C ATOM 810 C GLN A 52 0.801 -9.652 1.763 1.00 0.00 C ATOM 811 O GLN A 52 -0.035 -8.929 2.305 1.00 0.00 O ATOM 812 CB GLN A 52 0.261 -12.013 1.134 1.00 0.00 C ATOM 813 CG GLN A 52 0.457 -13.070 0.060 1.00 0.00 C ATOM 814 CD GLN A 52 -0.348 -14.327 0.325 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.481 -14.264 0.804 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.233 -15.479 0.013 1.00 0.00 N ATOM 0 H GLN A 52 1.712 -11.441 -0.782 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.548 -10.248 0.215 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.985 -12.179 1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.730 -12.132 1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.171 -12.657 -0.907 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.514 -13.327 -0.003 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.173 -15.485 -0.382 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.261 -16.358 0.168 1.00 0.00 H new ATOM 825 N VAL A 53 2.078 -9.678 2.128 1.00 0.00 N ATOM 826 CA VAL A 53 2.583 -8.839 3.209 1.00 0.00 C ATOM 827 C VAL A 53 2.543 -7.364 2.823 1.00 0.00 C ATOM 828 O VAL A 53 1.842 -6.568 3.447 1.00 0.00 O ATOM 829 CB VAL A 53 4.024 -9.221 3.591 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.478 -8.439 4.815 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.132 -10.718 3.834 1.00 0.00 C ATOM 0 H VAL A 53 2.783 -10.271 1.691 1.00 0.00 H new ATOM 0 HA VAL A 53 1.933 -9.005 4.068 1.00 0.00 H new ATOM 0 HB VAL A 53 4.681 -8.963 2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.499 -8.723 5.070 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.441 -7.371 4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.819 -8.662 5.654 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.158 -10.970 4.103 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.463 -11.004 4.646 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.852 -11.255 2.928 1.00 0.00 H new ATOM 841 N TRP A 54 3.301 -7.009 1.793 1.00 0.00 N ATOM 842 CA TRP A 54 3.353 -5.629 1.322 1.00 0.00 C ATOM 843 C TRP A 54 1.966 -4.996 1.336 1.00 0.00 C ATOM 844 O TRP A 54 1.798 -3.853 1.760 1.00 0.00 O ATOM 845 CB TRP A 54 3.939 -5.571 -0.089 1.00 0.00 C ATOM 846 CG TRP A 54 4.123 -4.173 -0.599 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.265 -3.427 -0.552 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.133 -3.354 -1.229 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.046 -2.194 -1.116 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.745 -2.125 -1.541 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.789 -3.541 -1.565 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.059 -1.089 -2.169 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.108 -2.512 -2.188 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.744 -1.298 -2.485 1.00 0.00 C ATOM 0 H TRP A 54 3.888 -7.657 1.267 1.00 0.00 H new ATOM 0 HA TRP A 54 3.996 -5.065 1.998 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.902 -6.082 -0.096 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.284 -6.115 -0.769 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.204 -3.758 -0.133 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.739 -1.451 -1.204 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.291 -4.473 -1.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.547 -0.153 -2.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.069 -2.645 -2.450 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.185 -0.513 -2.973 1.00 0.00 H new ATOM 865 N PHE A 55 0.973 -5.747 0.871 1.00 0.00 N ATOM 866 CA PHE A 55 -0.401 -5.259 0.830 1.00 0.00 C ATOM 867 C PHE A 55 -0.972 -5.123 2.239 1.00 0.00 C ATOM 868 O PHE A 55 -1.639 -4.139 2.557 1.00 0.00 O ATOM 869 CB PHE A 55 -1.275 -6.202 0.002 1.00 0.00 C ATOM 870 CG PHE A 55 -1.290 -5.875 -1.464 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.170 -6.099 -2.248 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.423 -5.342 -2.056 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.180 -5.798 -3.597 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.439 -5.039 -3.406 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.317 -5.268 -4.177 1.00 0.00 C ATOM 0 H PHE A 55 1.094 -6.696 0.517 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.397 -4.275 0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.919 -7.224 0.134 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.295 -6.168 0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.721 -6.514 -1.800 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.304 -5.161 -1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.700 -5.977 -4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.329 -4.624 -3.856 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.328 -5.033 -5.231 1.00 0.00 H new ATOM 885 N SER A 56 -0.706 -6.119 3.077 1.00 0.00 N ATOM 886 CA SER A 56 -1.196 -6.114 4.450 1.00 0.00 C ATOM 887 C SER A 56 -0.791 -4.829 5.168 1.00 0.00 C ATOM 888 O SER A 56 -1.628 -4.138 5.747 1.00 0.00 O ATOM 889 CB SER A 56 -0.659 -7.327 5.212 1.00 0.00 C ATOM 890 OG SER A 56 -1.101 -7.322 6.558 1.00 0.00 O ATOM 0 H SER A 56 -0.154 -6.940 2.829 1.00 0.00 H new ATOM 0 HA SER A 56 -2.284 -6.166 4.420 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.988 -8.243 4.722 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.431 -7.324 5.184 1.00 0.00 H new ATOM 0 HG SER A 56 -0.745 -8.108 7.022 1.00 0.00 H new ATOM 896 N ASN A 57 0.500 -4.516 5.122 1.00 0.00 N ATOM 897 CA ASN A 57 1.018 -3.315 5.767 1.00 0.00 C ATOM 898 C ASN A 57 0.389 -2.061 5.168 1.00 0.00 C ATOM 899 O ASN A 57 0.049 -1.121 5.886 1.00 0.00 O ATOM 900 CB ASN A 57 2.540 -3.252 5.627 1.00 0.00 C ATOM 901 CG ASN A 57 3.252 -4.108 6.657 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.098 -3.905 7.862 1.00 0.00 O ATOM 903 ND2 ASN A 57 4.036 -5.071 6.186 1.00 0.00 N ATOM 0 H ASN A 57 1.206 -5.077 4.645 1.00 0.00 H new ATOM 0 HA ASN A 57 0.758 -3.360 6.825 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.824 -3.580 4.627 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.869 -2.218 5.728 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.541 -5.679 6.831 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.133 -5.203 5.179 1.00 0.00 H new ATOM 910 N ARG A 58 0.236 -2.054 3.848 1.00 0.00 N ATOM 911 CA ARG A 58 -0.352 -0.917 3.152 1.00 0.00 C ATOM 912 C ARG A 58 -1.698 -0.541 3.764 1.00 0.00 C ATOM 913 O ARG A 58 -1.914 0.604 4.159 1.00 0.00 O ATOM 914 CB ARG A 58 -0.526 -1.234 1.666 1.00 0.00 C ATOM 915 CG ARG A 58 0.722 -0.976 0.837 1.00 0.00 C ATOM 916 CD ARG A 58 0.856 0.495 0.478 1.00 0.00 C ATOM 917 NE ARG A 58 2.234 0.857 0.155 1.00 0.00 N ATOM 918 CZ ARG A 58 3.183 1.025 1.068 1.00 0.00 C ATOM 919 NH1 ARG A 58 2.905 0.866 2.355 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.414 1.354 0.696 1.00 0.00 N ATOM 0 H ARG A 58 0.512 -2.824 3.239 1.00 0.00 H new ATOM 0 HA ARG A 58 0.325 -0.070 3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.814 -2.280 1.558 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.346 -0.635 1.269 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.603 -1.298 1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.685 -1.572 -0.075 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.213 0.720 -0.373 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.507 1.105 1.311 1.00 0.00 H new ATOM 0 HE ARG A 58 2.481 0.988 -0.826 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.960 0.614 2.645 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.636 0.996 3.054 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.632 1.478 -0.293 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.142 1.483 1.399 1.00 0.00 H new