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= -0.0203 USER MOD Single : A 16 GLN : amide:sc= -0.799 K(o=-0.8,f=-1.7) USER MOD Single : A 18 GLN : amide:sc= -1.14 X(o=-1.1,f=-1) USER MOD Single : A 24 LYS NZ :NH3+ 166:sc=-0.00068 (180deg=-0.0809) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00305 USER MOD Single : A 30 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.044) 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= -0.752 X(o=-0.75,f=-0.37) 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 12.102 -2.734 -3.848 1.00 0.00 N ATOM 191 CA THR A 15 12.745 -1.727 -4.684 1.00 0.00 C ATOM 192 C THR A 15 11.712 -0.885 -5.422 1.00 0.00 C ATOM 193 O THR A 15 10.588 -1.329 -5.656 1.00 0.00 O ATOM 194 CB THR A 15 13.693 -2.373 -5.712 1.00 0.00 C ATOM 195 OG1 THR A 15 12.943 -2.866 -6.828 1.00 0.00 O ATOM 196 CG2 THR A 15 14.481 -3.512 -5.081 1.00 0.00 C ATOM 0 HA THR A 15 13.324 -1.086 -4.019 1.00 0.00 H new ATOM 0 HB THR A 15 14.395 -1.612 -6.054 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.553 -3.274 -7.478 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.143 -3.953 -5.826 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.073 -3.128 -4.250 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.791 -4.272 -4.714 1.00 0.00 H new ATOM 204 N GLN A 16 12.100 0.333 -5.787 1.00 0.00 N ATOM 205 CA GLN A 16 11.205 1.238 -6.500 1.00 0.00 C ATOM 206 C GLN A 16 10.607 0.558 -7.727 1.00 0.00 C ATOM 207 O GLN A 16 9.489 0.867 -8.135 1.00 0.00 O ATOM 208 CB GLN A 16 11.954 2.504 -6.918 1.00 0.00 C ATOM 209 CG GLN A 16 11.040 3.682 -7.214 1.00 0.00 C ATOM 210 CD GLN A 16 10.419 3.606 -8.596 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.058 3.167 -9.553 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.167 4.034 -8.707 1.00 0.00 N ATOM 0 H GLN A 16 13.027 0.716 -5.601 1.00 0.00 H new ATOM 0 HA GLN A 16 10.392 1.510 -5.827 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.648 2.784 -6.126 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.552 2.287 -7.803 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.248 3.720 -6.466 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.607 4.609 -7.125 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.675 4.390 -7.887 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.697 4.007 -9.612 1.00 0.00 H new ATOM 221 N GLU A 17 11.361 -0.369 -8.310 1.00 0.00 N ATOM 222 CA GLU A 17 10.904 -1.091 -9.491 1.00 0.00 C ATOM 223 C GLU A 17 9.727 -2.002 -9.151 1.00 0.00 C ATOM 224 O GLU A 17 8.867 -2.260 -9.991 1.00 0.00 O ATOM 225 CB GLU A 17 12.047 -1.917 -10.085 1.00 0.00 C ATOM 226 CG GLU A 17 12.980 -1.114 -10.975 1.00 0.00 C ATOM 227 CD GLU A 17 13.960 -1.988 -11.734 1.00 0.00 C ATOM 228 OE1 GLU A 17 13.535 -3.037 -12.258 1.00 0.00 O ATOM 229 OE2 GLU A 17 15.152 -1.621 -11.802 1.00 0.00 O ATOM 0 H GLU A 17 12.290 -0.637 -7.984 1.00 0.00 H new ATOM 0 HA GLU A 17 10.573 -0.359 -10.227 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.624 -2.359 -9.273 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.627 -2.740 -10.663 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.389 -0.536 -11.685 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.533 -0.400 -10.365 1.00 0.00 H new ATOM 236 N GLN A 18 9.699 -2.486 -7.913 1.00 0.00 N ATOM 237 CA GLN A 18 8.630 -3.368 -7.462 1.00 0.00 C ATOM 238 C GLN A 18 7.492 -2.569 -6.837 1.00 0.00 C ATOM 239 O GLN A 18 6.318 -2.870 -7.053 1.00 0.00 O ATOM 240 CB GLN A 18 9.170 -4.385 -6.454 1.00 0.00 C ATOM 241 CG GLN A 18 10.289 -5.253 -7.006 1.00 0.00 C ATOM 242 CD GLN A 18 10.915 -6.140 -5.948 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.128 -5.715 -4.812 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.216 -7.380 -6.317 1.00 0.00 N ATOM 0 H GLN A 18 10.404 -2.282 -7.205 1.00 0.00 H new ATOM 0 HA GLN A 18 8.241 -3.900 -8.331 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.534 -3.854 -5.574 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.353 -5.026 -6.124 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.898 -5.875 -7.811 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.058 -4.615 -7.441 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.022 -7.690 -7.269 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.641 -8.022 -5.648 1.00 0.00 H new ATOM 253 N ILE A 19 7.848 -1.551 -6.061 1.00 0.00 N ATOM 254 CA ILE A 19 6.856 -0.709 -5.404 1.00 0.00 C ATOM 255 C ILE A 19 5.918 -0.069 -6.422 1.00 0.00 C ATOM 256 O ILE A 19 4.731 0.112 -6.157 1.00 0.00 O ATOM 257 CB ILE A 19 7.523 0.401 -4.569 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.433 -0.211 -3.502 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.468 1.288 -3.928 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.012 0.807 -2.546 1.00 0.00 C ATOM 0 H ILE A 19 8.816 -1.289 -5.872 1.00 0.00 H new ATOM 0 HA ILE A 19 6.282 -1.356 -4.741 1.00 0.00 H new ATOM 0 HB ILE A 19 8.133 1.016 -5.230 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.868 -0.950 -2.934 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.249 -0.742 -3.993 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.955 2.067 -3.342 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.857 1.747 -4.705 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.834 0.687 -3.277 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.646 0.302 -1.817 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.605 1.533 -3.103 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.203 1.321 -2.028 1.00 0.00 H new ATOM 272 N GLU A 20 6.460 0.269 -7.588 1.00 0.00 N ATOM 273 CA GLU A 20 5.670 0.887 -8.646 1.00 0.00 C ATOM 274 C GLU A 20 4.556 -0.046 -9.110 1.00 0.00 C ATOM 275 O GLU A 20 3.415 0.376 -9.296 1.00 0.00 O ATOM 276 CB GLU A 20 6.566 1.259 -9.830 1.00 0.00 C ATOM 277 CG GLU A 20 7.405 0.102 -10.346 1.00 0.00 C ATOM 278 CD GLU A 20 8.202 0.465 -11.583 1.00 0.00 C ATOM 279 OE1 GLU A 20 9.036 1.391 -11.503 1.00 0.00 O ATOM 280 OE2 GLU A 20 7.991 -0.177 -12.634 1.00 0.00 O ATOM 0 H GLU A 20 7.442 0.125 -7.823 1.00 0.00 H new ATOM 0 HA GLU A 20 5.216 1.793 -8.244 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.943 1.635 -10.642 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.228 2.072 -9.532 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.088 -0.225 -9.562 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.753 -0.742 -10.573 1.00 0.00 H new ATOM 287 N ALA A 21 4.897 -1.317 -9.297 1.00 0.00 N ATOM 288 CA ALA A 21 3.926 -2.311 -9.738 1.00 0.00 C ATOM 289 C ALA A 21 3.021 -2.741 -8.589 1.00 0.00 C ATOM 290 O ALA A 21 1.846 -3.052 -8.794 1.00 0.00 O ATOM 291 CB ALA A 21 4.639 -3.518 -10.330 1.00 0.00 C ATOM 0 H ALA A 21 5.838 -1.682 -9.150 1.00 0.00 H new ATOM 0 HA ALA A 21 3.302 -1.857 -10.508 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.902 -4.252 -10.655 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.239 -3.203 -11.184 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.287 -3.964 -9.576 1.00 0.00 H new ATOM 297 N LEU A 22 3.572 -2.757 -7.381 1.00 0.00 N ATOM 298 CA LEU A 22 2.813 -3.150 -6.198 1.00 0.00 C ATOM 299 C LEU A 22 1.798 -2.075 -5.821 1.00 0.00 C ATOM 300 O LEU A 22 0.779 -2.363 -5.195 1.00 0.00 O ATOM 301 CB LEU A 22 3.759 -3.409 -5.025 1.00 0.00 C ATOM 302 CG LEU A 22 4.460 -4.768 -5.015 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.784 -4.680 -4.272 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.564 -5.825 -4.386 1.00 0.00 C ATOM 0 H LEU A 22 4.542 -2.502 -7.194 1.00 0.00 H new ATOM 0 HA LEU A 22 2.273 -4.068 -6.430 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.521 -2.630 -5.020 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.193 -3.308 -4.099 1.00 0.00 H new ATOM 0 HG LEU A 22 4.663 -5.058 -6.046 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.269 -5.656 -4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.430 -3.953 -4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.604 -4.368 -3.243 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.079 -6.786 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.330 -5.540 -3.360 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.641 -5.907 -4.959 1.00 0.00 H new ATOM 316 N GLU A 23 2.084 -0.835 -6.209 1.00 0.00 N ATOM 317 CA GLU A 23 1.195 0.281 -5.912 1.00 0.00 C ATOM 318 C GLU A 23 0.070 0.368 -6.940 1.00 0.00 C ATOM 319 O GLU A 23 -1.093 0.573 -6.590 1.00 0.00 O ATOM 320 CB GLU A 23 1.980 1.594 -5.886 1.00 0.00 C ATOM 321 CG GLU A 23 2.574 1.921 -4.526 1.00 0.00 C ATOM 322 CD GLU A 23 2.900 3.394 -4.371 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.928 3.834 -4.926 1.00 0.00 O ATOM 324 OE2 GLU A 23 2.128 4.104 -3.693 1.00 0.00 O ATOM 0 H GLU A 23 2.923 -0.579 -6.729 1.00 0.00 H new ATOM 0 HA GLU A 23 0.754 0.110 -4.930 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.783 1.542 -6.621 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.321 2.407 -6.191 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.873 1.624 -3.746 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.481 1.335 -4.379 1.00 0.00 H new ATOM 331 N LYS A 24 0.425 0.214 -8.211 1.00 0.00 N ATOM 332 CA LYS A 24 -0.552 0.274 -9.291 1.00 0.00 C ATOM 333 C LYS A 24 -1.631 -0.789 -9.110 1.00 0.00 C ATOM 334 O LYS A 24 -2.773 -0.605 -9.531 1.00 0.00 O ATOM 335 CB LYS A 24 0.139 0.090 -10.644 1.00 0.00 C ATOM 336 CG LYS A 24 -0.559 0.805 -11.787 1.00 0.00 C ATOM 337 CD LYS A 24 0.417 1.177 -12.891 1.00 0.00 C ATOM 338 CE LYS A 24 -0.112 2.323 -13.739 1.00 0.00 C ATOM 339 NZ LYS A 24 -0.024 3.627 -13.025 1.00 0.00 N ATOM 0 H LYS A 24 1.383 0.047 -8.518 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.026 1.255 -9.263 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.164 0.454 -10.571 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.194 -0.974 -10.872 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.343 0.165 -12.193 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.045 1.705 -11.411 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.374 1.459 -12.452 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.600 0.309 -13.524 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.455 2.379 -14.668 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.149 2.126 -14.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.165 4.404 -13.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.758 3.670 -12.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.913 3.719 -12.584 1.00 0.00 H new ATOM 353 N GLU A 25 -1.261 -1.900 -8.480 1.00 0.00 N ATOM 354 CA GLU A 25 -2.197 -2.992 -8.243 1.00 0.00 C ATOM 355 C GLU A 25 -3.056 -2.714 -7.012 1.00 0.00 C ATOM 356 O GLU A 25 -4.162 -3.238 -6.882 1.00 0.00 O ATOM 357 CB GLU A 25 -1.443 -4.311 -8.067 1.00 0.00 C ATOM 358 CG GLU A 25 -2.343 -5.484 -7.717 1.00 0.00 C ATOM 359 CD GLU A 25 -3.429 -5.714 -8.750 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.308 -4.838 -8.891 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.402 -6.770 -9.415 1.00 0.00 O ATOM 0 H GLU A 25 -0.320 -2.067 -8.125 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.852 -3.071 -9.111 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.906 -4.538 -8.988 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.695 -4.191 -7.283 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.738 -6.386 -7.624 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.803 -5.307 -6.745 1.00 0.00 H new ATOM 368 N PHE A 26 -2.536 -1.887 -6.110 1.00 0.00 N ATOM 369 CA PHE A 26 -3.254 -1.542 -4.889 1.00 0.00 C ATOM 370 C PHE A 26 -4.273 -0.436 -5.150 1.00 0.00 C ATOM 371 O PHE A 26 -5.368 -0.444 -4.592 1.00 0.00 O ATOM 372 CB PHE A 26 -2.271 -1.099 -3.803 1.00 0.00 C ATOM 373 CG PHE A 26 -2.931 -0.756 -2.499 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.662 0.414 -2.364 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.823 -1.604 -1.408 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.272 0.733 -1.165 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.432 -1.290 -0.208 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.156 -0.120 -0.086 1.00 0.00 C ATOM 0 H PHE A 26 -1.622 -1.444 -6.202 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.787 -2.429 -4.548 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.545 -1.895 -3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.716 -0.231 -4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.756 1.084 -3.205 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.257 -2.520 -1.497 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.838 1.648 -1.073 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.342 -1.960 0.635 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.631 0.127 0.852 1.00 0.00 H new ATOM 388 N GLU A 27 -3.901 0.513 -6.003 1.00 0.00 N ATOM 389 CA GLU A 27 -4.781 1.626 -6.337 1.00 0.00 C ATOM 390 C GLU A 27 -6.054 1.128 -7.016 1.00 0.00 C ATOM 391 O GLU A 27 -7.047 1.850 -7.104 1.00 0.00 O ATOM 392 CB GLU A 27 -4.060 2.621 -7.250 1.00 0.00 C ATOM 393 CG GLU A 27 -3.840 2.103 -8.661 1.00 0.00 C ATOM 394 CD GLU A 27 -3.706 3.220 -9.679 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.021 4.220 -9.375 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.285 3.093 -10.777 1.00 0.00 O ATOM 0 H GLU A 27 -2.997 0.533 -6.475 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.056 2.128 -5.410 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.639 3.543 -7.297 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.095 2.872 -6.810 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.941 1.488 -8.682 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.673 1.459 -8.942 1.00 0.00 H new ATOM 403 N ARG A 28 -6.016 -0.112 -7.494 1.00 0.00 N ATOM 404 CA ARG A 28 -7.165 -0.706 -8.167 1.00 0.00 C ATOM 405 C ARG A 28 -7.916 -1.647 -7.230 1.00 0.00 C ATOM 406 O ARG A 28 -9.147 -1.662 -7.201 1.00 0.00 O ATOM 407 CB ARG A 28 -6.715 -1.465 -9.417 1.00 0.00 C ATOM 408 CG ARG A 28 -7.821 -1.664 -10.440 1.00 0.00 C ATOM 409 CD ARG A 28 -8.031 -0.416 -11.283 1.00 0.00 C ATOM 410 NE ARG A 28 -6.806 -0.005 -11.965 1.00 0.00 N ATOM 411 CZ ARG A 28 -6.363 -0.569 -13.083 1.00 0.00 C ATOM 412 NH1 ARG A 28 -7.040 -1.563 -13.642 1.00 0.00 N ATOM 413 NH2 ARG A 28 -5.241 -0.139 -13.645 1.00 0.00 N ATOM 0 H ARG A 28 -5.203 -0.724 -7.428 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.838 0.099 -8.462 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.893 -0.923 -9.884 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.327 -2.439 -9.120 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.572 -2.504 -11.088 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.749 -1.920 -9.929 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.811 -0.604 -12.021 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.382 0.397 -10.647 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.261 0.757 -11.561 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.903 -1.896 -13.213 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.697 -1.994 -14.501 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.717 0.626 -13.219 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.902 -0.573 -14.504 1.00 0.00 H new ATOM 427 N THR A 29 -7.166 -2.434 -6.463 1.00 0.00 N ATOM 428 CA THR A 29 -7.760 -3.379 -5.527 1.00 0.00 C ATOM 429 C THR A 29 -6.878 -3.563 -4.297 1.00 0.00 C ATOM 430 O THR A 29 -5.682 -3.834 -4.413 1.00 0.00 O ATOM 431 CB THR A 29 -7.995 -4.752 -6.186 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.495 -5.681 -5.218 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.705 -5.287 -6.791 1.00 0.00 C ATOM 0 H THR A 29 -6.146 -2.435 -6.473 1.00 0.00 H new ATOM 0 HA THR A 29 -8.720 -2.961 -5.224 1.00 0.00 H new ATOM 0 HB THR A 29 -8.729 -4.629 -6.982 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.643 -6.551 -5.645 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.894 -6.257 -7.251 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.342 -4.591 -7.547 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.954 -5.396 -6.009 1.00 0.00 H new ATOM 441 N HIS A 30 -7.475 -3.412 -3.119 1.00 0.00 N ATOM 442 CA HIS A 30 -6.742 -3.563 -1.867 1.00 0.00 C ATOM 443 C HIS A 30 -6.531 -5.037 -1.534 1.00 0.00 C ATOM 444 O HIS A 30 -5.704 -5.381 -0.688 1.00 0.00 O ATOM 445 CB HIS A 30 -7.494 -2.875 -0.727 1.00 0.00 C ATOM 446 CG HIS A 30 -7.659 -1.398 -0.923 1.00 0.00 C ATOM 447 ND1 HIS A 30 -8.108 -0.553 0.069 1.00 0.00 N ATOM 448 CD2 HIS A 30 -7.430 -0.619 -2.005 1.00 0.00 C ATOM 449 CE1 HIS A 30 -8.151 0.682 -0.395 1.00 0.00 C ATOM 450 NE2 HIS A 30 -7.743 0.670 -1.651 1.00 0.00 N ATOM 0 H HIS A 30 -8.463 -3.186 -3.005 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.766 -3.093 -1.987 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.478 -3.332 -0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.961 -3.052 0.207 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -7.068 -0.949 -2.968 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.466 1.554 0.158 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.672 1.486 -2.259 1.00 0.00 H new ATOM 459 N TYR A 31 -7.282 -5.903 -2.206 1.00 0.00 N ATOM 460 CA TYR A 31 -7.178 -7.340 -1.979 1.00 0.00 C ATOM 461 C TYR A 31 -7.091 -8.095 -3.303 1.00 0.00 C ATOM 462 O TYR A 31 -8.075 -8.644 -3.800 1.00 0.00 O ATOM 463 CB TYR A 31 -8.379 -7.838 -1.174 1.00 0.00 C ATOM 464 CG TYR A 31 -8.640 -7.038 0.083 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.674 -6.934 1.076 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.852 -6.387 0.276 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.907 -6.204 2.226 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.093 -5.654 1.422 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.118 -5.566 2.394 1.00 0.00 C ATOM 470 OH TYR A 31 -9.356 -4.838 3.538 1.00 0.00 O ATOM 0 H TYR A 31 -7.968 -5.635 -2.911 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.266 -7.528 -1.413 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.267 -7.807 -1.805 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.217 -8.881 -0.903 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.725 -7.432 0.947 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.618 -6.455 -0.482 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.145 -6.134 2.988 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.040 -5.152 1.556 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.256 -4.452 3.499 1.00 0.00 H new ATOM 480 N PRO A 32 -5.884 -8.124 -3.887 1.00 0.00 N ATOM 481 CA PRO A 32 -5.637 -8.808 -5.160 1.00 0.00 C ATOM 482 C PRO A 32 -5.718 -10.325 -5.027 1.00 0.00 C ATOM 483 O PRO A 32 -4.824 -10.957 -4.465 1.00 0.00 O ATOM 484 CB PRO A 32 -4.215 -8.379 -5.524 1.00 0.00 C ATOM 485 CG PRO A 32 -3.574 -8.047 -4.220 1.00 0.00 C ATOM 486 CD PRO A 32 -4.668 -7.491 -3.351 1.00 0.00 C ATOM 0 HA PRO A 32 -6.381 -8.548 -5.913 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.679 -9.178 -6.036 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.220 -7.519 -6.193 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.128 -8.933 -3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.773 -7.320 -4.353 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.514 -7.741 -2.301 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.719 -6.404 -3.415 1.00 0.00 H new ATOM 494 N ASP A 33 -6.796 -10.904 -5.547 1.00 0.00 N ATOM 495 CA ASP A 33 -6.993 -12.348 -5.488 1.00 0.00 C ATOM 496 C ASP A 33 -5.735 -13.086 -5.934 1.00 0.00 C ATOM 497 O ASP A 33 -4.748 -12.468 -6.336 1.00 0.00 O ATOM 498 CB ASP A 33 -8.177 -12.758 -6.364 1.00 0.00 C ATOM 499 CG ASP A 33 -9.504 -12.291 -5.799 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.750 -12.518 -4.595 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.297 -11.698 -6.560 1.00 0.00 O ATOM 0 H ASP A 33 -7.547 -10.395 -6.014 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.205 -12.620 -4.454 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.046 -12.345 -7.364 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.191 -13.843 -6.467 1.00 0.00 H new ATOM 506 N VAL A 34 -5.775 -14.413 -5.858 1.00 0.00 N ATOM 507 CA VAL A 34 -4.638 -15.236 -6.253 1.00 0.00 C ATOM 508 C VAL A 34 -4.247 -14.973 -7.703 1.00 0.00 C ATOM 509 O VAL A 34 -3.071 -15.037 -8.061 1.00 0.00 O ATOM 510 CB VAL A 34 -4.943 -16.735 -6.078 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.130 -17.142 -6.940 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.718 -17.570 -6.416 1.00 0.00 C ATOM 0 H VAL A 34 -6.583 -14.941 -5.527 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.808 -14.964 -5.601 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.202 -16.917 -5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.331 -18.205 -6.804 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.007 -16.566 -6.646 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.902 -16.947 -7.988 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.951 -18.627 -6.287 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.427 -17.386 -7.450 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.897 -17.296 -5.754 1.00 0.00 H new ATOM 522 N PHE A 35 -5.242 -14.677 -8.533 1.00 0.00 N ATOM 523 CA PHE A 35 -5.002 -14.405 -9.946 1.00 0.00 C ATOM 524 C PHE A 35 -4.238 -13.097 -10.126 1.00 0.00 C ATOM 525 O PHE A 35 -3.657 -12.845 -11.181 1.00 0.00 O ATOM 526 CB PHE A 35 -6.328 -14.343 -10.707 1.00 0.00 C ATOM 527 CG PHE A 35 -6.770 -15.672 -11.250 1.00 0.00 C ATOM 528 CD1 PHE A 35 -5.961 -16.384 -12.119 1.00 0.00 C ATOM 529 CD2 PHE A 35 -7.996 -16.207 -10.892 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.364 -17.607 -12.621 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.406 -17.431 -11.389 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.589 -18.130 -12.256 1.00 0.00 C ATOM 0 H PHE A 35 -6.221 -14.619 -8.252 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.397 -15.217 -10.349 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.101 -13.955 -10.043 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.232 -13.636 -11.531 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.003 -15.979 -12.408 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.639 -15.662 -10.217 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -5.722 -18.152 -13.297 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.363 -17.839 -11.100 1.00 0.00 H new ATOM 0 HZ PHE A 35 -7.908 -19.084 -12.648 1.00 0.00 H new ATOM 542 N ALA A 36 -4.244 -12.268 -9.087 1.00 0.00 N ATOM 543 CA ALA A 36 -3.550 -10.987 -9.129 1.00 0.00 C ATOM 544 C ALA A 36 -2.138 -11.108 -8.566 1.00 0.00 C ATOM 545 O ALA A 36 -1.164 -10.744 -9.225 1.00 0.00 O ATOM 546 CB ALA A 36 -4.338 -9.934 -8.362 1.00 0.00 C ATOM 0 H ALA A 36 -4.722 -12.461 -8.207 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.472 -10.679 -10.172 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.808 -8.982 -8.402 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.324 -9.819 -8.811 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.446 -10.246 -7.323 1.00 0.00 H new ATOM 552 N ARG A 37 -2.034 -11.622 -7.345 1.00 0.00 N ATOM 553 CA ARG A 37 -0.741 -11.788 -6.693 1.00 0.00 C ATOM 554 C ARG A 37 0.186 -12.656 -7.539 1.00 0.00 C ATOM 555 O ARG A 37 1.396 -12.435 -7.576 1.00 0.00 O ATOM 556 CB ARG A 37 -0.921 -12.415 -5.309 1.00 0.00 C ATOM 557 CG ARG A 37 -1.616 -11.502 -4.313 1.00 0.00 C ATOM 558 CD ARG A 37 -1.155 -11.775 -2.890 1.00 0.00 C ATOM 559 NE ARG A 37 -2.199 -11.487 -1.911 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.451 -10.269 -1.442 1.00 0.00 C ATOM 561 NH1 ARG A 37 -1.738 -9.233 -1.863 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.418 -10.087 -0.552 1.00 0.00 N ATOM 0 H ARG A 37 -2.830 -11.931 -6.787 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.288 -10.803 -6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.497 -13.335 -5.408 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.057 -12.692 -4.915 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -1.414 -10.462 -4.569 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.695 -11.643 -4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -0.853 -12.818 -2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.276 -11.169 -2.671 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.766 -12.263 -1.568 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.995 -9.370 -2.548 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.933 -8.299 -1.502 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.968 -10.882 -0.227 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.611 -9.152 -0.192 1.00 0.00 H new ATOM 576 N GLU A 38 -0.392 -13.643 -8.219 1.00 0.00 N ATOM 577 CA GLU A 38 0.385 -14.544 -9.063 1.00 0.00 C ATOM 578 C GLU A 38 0.961 -13.801 -10.265 1.00 0.00 C ATOM 579 O GLU A 38 2.169 -13.820 -10.499 1.00 0.00 O ATOM 580 CB GLU A 38 -0.487 -15.709 -9.538 1.00 0.00 C ATOM 581 CG GLU A 38 -0.688 -16.787 -8.487 1.00 0.00 C ATOM 582 CD GLU A 38 -1.260 -18.066 -9.065 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.371 -18.014 -9.635 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.600 -19.119 -8.947 1.00 0.00 O ATOM 0 H GLU A 38 -1.393 -13.838 -8.202 1.00 0.00 H new ATOM 0 HA GLU A 38 1.212 -14.936 -8.471 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.460 -15.323 -9.841 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.032 -16.156 -10.422 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.267 -17.004 -8.008 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.356 -16.413 -7.711 1.00 0.00 H new ATOM 591 N ARG A 39 0.087 -13.149 -11.024 1.00 0.00 N ATOM 592 CA ARG A 39 0.508 -12.402 -12.204 1.00 0.00 C ATOM 593 C ARG A 39 1.536 -11.336 -11.833 1.00 0.00 C ATOM 594 O ARG A 39 2.516 -11.129 -12.551 1.00 0.00 O ATOM 595 CB ARG A 39 -0.700 -11.747 -12.876 1.00 0.00 C ATOM 596 CG ARG A 39 -1.366 -12.627 -13.923 1.00 0.00 C ATOM 597 CD ARG A 39 -0.714 -12.462 -15.286 1.00 0.00 C ATOM 598 NE ARG A 39 -0.932 -13.625 -16.141 1.00 0.00 N ATOM 599 CZ ARG A 39 -0.200 -14.732 -16.078 1.00 0.00 C ATOM 600 NH1 ARG A 39 0.792 -14.825 -15.203 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.461 -15.749 -16.891 1.00 0.00 N ATOM 0 H ARG A 39 -0.917 -13.123 -10.844 1.00 0.00 H new ATOM 0 HA ARG A 39 0.969 -13.101 -12.901 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.433 -11.487 -12.113 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.384 -10.815 -13.345 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.306 -13.671 -13.614 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.424 -12.375 -13.992 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.114 -11.573 -15.774 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.357 -12.301 -15.159 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.688 -13.586 -16.825 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.994 -14.046 -14.577 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.353 -15.676 -15.156 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.224 -15.681 -17.565 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.101 -16.598 -16.842 1.00 0.00 H new ATOM 615 N LEU A 40 1.307 -10.664 -10.711 1.00 0.00 N ATOM 616 CA LEU A 40 2.213 -9.621 -10.245 1.00 0.00 C ATOM 617 C LEU A 40 3.537 -10.217 -9.779 1.00 0.00 C ATOM 618 O LEU A 40 4.610 -9.738 -10.145 1.00 0.00 O ATOM 619 CB LEU A 40 1.568 -8.828 -9.108 1.00 0.00 C ATOM 620 CG LEU A 40 2.038 -7.382 -8.947 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.221 -6.453 -9.831 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.947 -6.951 -7.490 1.00 0.00 C ATOM 0 H LEU A 40 0.501 -10.823 -10.107 1.00 0.00 H new ATOM 0 HA LEU A 40 2.413 -8.949 -11.080 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.489 -8.823 -9.262 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.754 -9.356 -8.173 1.00 0.00 H new ATOM 0 HG LEU A 40 3.081 -7.323 -9.259 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.570 -5.428 -9.703 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.337 -6.748 -10.874 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.169 -6.516 -9.551 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.285 -5.919 -7.394 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.914 -7.027 -7.152 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.577 -7.598 -6.879 1.00 0.00 H new ATOM 634 N ALA A 41 3.454 -11.267 -8.968 1.00 0.00 N ATOM 635 CA ALA A 41 4.645 -11.932 -8.454 1.00 0.00 C ATOM 636 C ALA A 41 5.706 -12.073 -9.539 1.00 0.00 C ATOM 637 O ALA A 41 6.902 -11.968 -9.269 1.00 0.00 O ATOM 638 CB ALA A 41 4.284 -13.296 -7.885 1.00 0.00 C ATOM 0 H ALA A 41 2.574 -11.675 -8.653 1.00 0.00 H new ATOM 0 HA ALA A 41 5.059 -11.316 -7.656 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.183 -13.781 -7.505 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.567 -13.173 -7.073 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.843 -13.912 -8.669 1.00 0.00 H new ATOM 644 N ALA A 42 5.261 -12.313 -10.769 1.00 0.00 N ATOM 645 CA ALA A 42 6.173 -12.467 -11.895 1.00 0.00 C ATOM 646 C ALA A 42 6.448 -11.126 -12.567 1.00 0.00 C ATOM 647 O ALA A 42 7.462 -10.955 -13.244 1.00 0.00 O ATOM 648 CB ALA A 42 5.605 -13.457 -12.901 1.00 0.00 C ATOM 0 H ALA A 42 4.274 -12.405 -11.010 1.00 0.00 H new ATOM 0 HA ALA A 42 7.119 -12.853 -11.515 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.296 -13.563 -13.737 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.466 -14.425 -12.420 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.645 -13.093 -13.267 1.00 0.00 H new ATOM 654 N LYS A 43 5.538 -10.177 -12.376 1.00 0.00 N ATOM 655 CA LYS A 43 5.682 -8.850 -12.962 1.00 0.00 C ATOM 656 C LYS A 43 6.781 -8.061 -12.259 1.00 0.00 C ATOM 657 O LYS A 43 7.487 -7.269 -12.885 1.00 0.00 O ATOM 658 CB LYS A 43 4.358 -8.086 -12.878 1.00 0.00 C ATOM 659 CG LYS A 43 4.442 -6.664 -13.402 1.00 0.00 C ATOM 660 CD LYS A 43 3.108 -6.193 -13.955 1.00 0.00 C ATOM 661 CE LYS A 43 2.201 -5.670 -12.852 1.00 0.00 C ATOM 662 NZ LYS A 43 1.054 -4.891 -13.399 1.00 0.00 N ATOM 0 H LYS A 43 4.692 -10.302 -11.820 1.00 0.00 H new ATOM 0 HA LYS A 43 5.959 -8.971 -14.009 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.599 -8.628 -13.442 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.027 -8.063 -11.840 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.760 -5.998 -12.600 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.201 -6.607 -14.183 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.275 -5.408 -14.693 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.616 -7.017 -14.472 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.824 -6.507 -12.264 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.778 -5.040 -12.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.460 -4.552 -12.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.413 -4.078 -13.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.488 -5.499 -14.025 1.00 0.00 H new ATOM 676 N ILE A 44 6.923 -8.282 -10.957 1.00 0.00 N ATOM 677 CA ILE A 44 7.938 -7.594 -10.170 1.00 0.00 C ATOM 678 C ILE A 44 9.011 -8.564 -9.686 1.00 0.00 C ATOM 679 O ILE A 44 9.974 -8.164 -9.033 1.00 0.00 O ATOM 680 CB ILE A 44 7.321 -6.881 -8.954 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.247 -7.761 -8.310 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.735 -5.539 -9.367 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.527 -7.092 -7.160 1.00 0.00 C ATOM 0 H ILE A 44 6.347 -8.933 -10.424 1.00 0.00 H new ATOM 0 HA ILE A 44 8.393 -6.850 -10.824 1.00 0.00 H new ATOM 0 HB ILE A 44 8.107 -6.702 -8.220 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.518 -8.044 -9.069 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.709 -8.681 -7.953 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.302 -5.047 -8.496 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.522 -4.911 -9.784 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.960 -5.696 -10.117 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.780 -7.774 -6.752 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.245 -6.833 -6.382 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.036 -6.186 -7.516 1.00 0.00 H new ATOM 695 N ASP A 45 8.837 -9.839 -10.012 1.00 0.00 N ATOM 696 CA ASP A 45 9.791 -10.868 -9.614 1.00 0.00 C ATOM 697 C ASP A 45 9.722 -11.120 -8.112 1.00 0.00 C ATOM 698 O ASP A 45 10.738 -11.390 -7.469 1.00 0.00 O ATOM 699 CB ASP A 45 11.210 -10.458 -10.010 1.00 0.00 C ATOM 700 CG ASP A 45 12.114 -11.652 -10.245 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.652 -12.632 -10.867 1.00 0.00 O ATOM 702 OD2 ASP A 45 13.282 -11.606 -9.808 1.00 0.00 O ATOM 0 H ASP A 45 8.044 -10.186 -10.551 1.00 0.00 H new ATOM 0 HA ASP A 45 9.530 -11.791 -10.132 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.171 -9.852 -10.915 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.636 -9.832 -9.226 1.00 0.00 H new ATOM 707 N LEU A 46 8.519 -11.030 -7.557 1.00 0.00 N ATOM 708 CA LEU A 46 8.316 -11.248 -6.128 1.00 0.00 C ATOM 709 C LEU A 46 7.415 -12.453 -5.883 1.00 0.00 C ATOM 710 O LEU A 46 6.517 -12.759 -6.669 1.00 0.00 O ATOM 711 CB LEU A 46 7.707 -10.001 -5.483 1.00 0.00 C ATOM 712 CG LEU A 46 8.691 -8.898 -5.095 1.00 0.00 C ATOM 713 CD1 LEU A 46 7.945 -7.628 -4.713 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.583 -9.358 -3.952 1.00 0.00 C ATOM 0 H LEU A 46 7.668 -10.808 -8.074 1.00 0.00 H new ATOM 0 HA LEU A 46 9.287 -11.447 -5.675 1.00 0.00 H new ATOM 0 HB2 LEU A 46 6.974 -9.581 -6.172 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.164 -10.307 -4.589 1.00 0.00 H new ATOM 0 HG LEU A 46 9.322 -8.680 -5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.662 -6.853 -4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.348 -7.288 -5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.290 -7.832 -3.866 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.277 -8.560 -3.689 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.968 -9.604 -3.087 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.144 -10.240 -4.261 1.00 0.00 H new ATOM 726 N PRO A 47 7.656 -13.155 -4.766 1.00 0.00 N ATOM 727 CA PRO A 47 6.874 -14.337 -4.390 1.00 0.00 C ATOM 728 C PRO A 47 5.450 -13.983 -3.977 1.00 0.00 C ATOM 729 O PRO A 47 5.217 -12.960 -3.334 1.00 0.00 O ATOM 730 CB PRO A 47 7.649 -14.911 -3.201 1.00 0.00 C ATOM 731 CG PRO A 47 8.375 -13.745 -2.623 1.00 0.00 C ATOM 732 CD PRO A 47 8.709 -12.849 -3.784 1.00 0.00 C ATOM 0 HA PRO A 47 6.763 -15.034 -5.221 1.00 0.00 H new ATOM 0 HB2 PRO A 47 6.977 -15.361 -2.470 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.341 -15.690 -3.519 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.757 -13.223 -1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.279 -14.066 -2.105 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.697 -11.798 -3.496 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.702 -13.059 -4.181 1.00 0.00 H new ATOM 740 N GLU A 48 4.501 -14.836 -4.351 1.00 0.00 N ATOM 741 CA GLU A 48 3.099 -14.611 -4.018 1.00 0.00 C ATOM 742 C GLU A 48 2.921 -14.419 -2.515 1.00 0.00 C ATOM 743 O GLU A 48 1.875 -13.958 -2.058 1.00 0.00 O ATOM 744 CB GLU A 48 2.244 -15.786 -4.498 1.00 0.00 C ATOM 745 CG GLU A 48 0.824 -15.392 -4.869 1.00 0.00 C ATOM 746 CD GLU A 48 -0.130 -16.572 -4.856 1.00 0.00 C ATOM 747 OE1 GLU A 48 -0.275 -17.228 -5.909 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.731 -16.836 -3.794 1.00 0.00 O ATOM 0 H GLU A 48 4.677 -15.688 -4.884 1.00 0.00 H new ATOM 0 HA GLU A 48 2.773 -13.702 -4.524 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.723 -16.244 -5.363 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.209 -16.543 -3.715 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.467 -14.633 -4.172 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.823 -14.940 -5.861 1.00 0.00 H new ATOM 755 N ALA A 49 3.948 -14.777 -1.752 1.00 0.00 N ATOM 756 CA ALA A 49 3.906 -14.642 -0.302 1.00 0.00 C ATOM 757 C ALA A 49 4.315 -13.238 0.132 1.00 0.00 C ATOM 758 O ALA A 49 3.838 -12.727 1.144 1.00 0.00 O ATOM 759 CB ALA A 49 4.805 -15.681 0.351 1.00 0.00 C ATOM 0 H ALA A 49 4.820 -15.163 -2.114 1.00 0.00 H new ATOM 0 HA ALA A 49 2.879 -14.809 0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.764 -15.568 1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.465 -16.680 0.077 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.831 -15.540 0.010 1.00 0.00 H new ATOM 765 N ARG A 50 5.205 -12.622 -0.640 1.00 0.00 N ATOM 766 CA ARG A 50 5.680 -11.278 -0.334 1.00 0.00 C ATOM 767 C ARG A 50 4.581 -10.246 -0.567 1.00 0.00 C ATOM 768 O ARG A 50 4.309 -9.408 0.294 1.00 0.00 O ATOM 769 CB ARG A 50 6.902 -10.939 -1.189 1.00 0.00 C ATOM 770 CG ARG A 50 8.223 -11.323 -0.543 1.00 0.00 C ATOM 771 CD ARG A 50 8.779 -10.189 0.304 1.00 0.00 C ATOM 772 NE ARG A 50 9.947 -10.603 1.076 1.00 0.00 N ATOM 773 CZ ARG A 50 10.787 -9.751 1.653 1.00 0.00 C ATOM 774 NH1 ARG A 50 10.589 -8.444 1.547 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.828 -10.205 2.338 1.00 0.00 N ATOM 0 H ARG A 50 5.611 -13.032 -1.481 1.00 0.00 H new ATOM 0 HA ARG A 50 5.962 -11.251 0.718 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.815 -11.448 -2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.905 -9.869 -1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.082 -12.207 0.078 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.944 -11.588 -1.316 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.049 -9.353 -0.342 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.005 -9.830 0.982 1.00 0.00 H new ATOM 0 HE ARG A 50 10.128 -11.602 1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.790 -8.090 1.021 1.00 0.00 H new ATOM 0 HH12 ARG A 50 11.236 -7.792 1.991 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.984 -11.209 2.422 1.00 0.00 H new ATOM 0 HH22 ARG A 50 12.472 -9.550 2.781 1.00 0.00 H new ATOM 789 N ILE A 51 3.953 -10.312 -1.737 1.00 0.00 N ATOM 790 CA ILE A 51 2.883 -9.384 -2.082 1.00 0.00 C ATOM 791 C ILE A 51 1.867 -9.271 -0.952 1.00 0.00 C ATOM 792 O ILE A 51 1.576 -8.175 -0.474 1.00 0.00 O ATOM 793 CB ILE A 51 2.157 -9.817 -3.370 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.144 -9.896 -4.536 1.00 0.00 C ATOM 795 CG2 ILE A 51 1.027 -8.850 -3.690 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.730 -10.875 -5.613 1.00 0.00 C ATOM 0 H ILE A 51 4.167 -10.998 -2.461 1.00 0.00 H new ATOM 0 HA ILE A 51 3.349 -8.412 -2.246 1.00 0.00 H new ATOM 0 HB ILE A 51 1.729 -10.807 -3.214 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.251 -8.906 -4.978 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.124 -10.182 -4.153 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.523 -9.168 -4.603 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.313 -8.839 -2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.434 -7.849 -3.831 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.476 -10.879 -6.408 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.651 -11.874 -5.185 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.765 -10.578 -6.023 1.00 0.00 H new ATOM 808 N GLN A 52 1.331 -10.412 -0.528 1.00 0.00 N ATOM 809 CA GLN A 52 0.348 -10.440 0.547 1.00 0.00 C ATOM 810 C GLN A 52 0.756 -9.507 1.684 1.00 0.00 C ATOM 811 O GLN A 52 -0.068 -8.766 2.219 1.00 0.00 O ATOM 812 CB GLN A 52 0.181 -11.865 1.078 1.00 0.00 C ATOM 813 CG GLN A 52 0.339 -12.934 0.007 1.00 0.00 C ATOM 814 CD GLN A 52 -0.492 -14.170 0.291 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.674 -14.075 0.623 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.123 -15.340 0.161 1.00 0.00 N ATOM 0 H GLN A 52 1.562 -11.328 -0.913 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.604 -10.096 0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.915 -12.039 1.865 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.804 -11.961 1.534 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.050 -12.521 -0.959 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.389 -13.216 -0.068 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.104 -15.372 -0.116 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.386 -16.206 0.338 1.00 0.00 H new ATOM 825 N VAL A 53 2.035 -9.550 2.047 1.00 0.00 N ATOM 826 CA VAL A 53 2.553 -8.708 3.119 1.00 0.00 C ATOM 827 C VAL A 53 2.560 -7.239 2.709 1.00 0.00 C ATOM 828 O VAL A 53 1.915 -6.405 3.344 1.00 0.00 O ATOM 829 CB VAL A 53 3.980 -9.125 3.520 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.430 -8.367 4.758 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.052 -10.628 3.748 1.00 0.00 C ATOM 0 H VAL A 53 2.730 -10.158 1.615 1.00 0.00 H new ATOM 0 HA VAL A 53 1.890 -8.840 3.974 1.00 0.00 H new ATOM 0 HB VAL A 53 4.656 -8.872 2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.441 -8.675 5.026 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.419 -7.296 4.553 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.753 -8.585 5.584 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.068 -10.905 4.031 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.364 -10.908 4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.776 -11.149 2.831 1.00 0.00 H new ATOM 841 N TRP A 54 3.294 -6.931 1.647 1.00 0.00 N ATOM 842 CA TRP A 54 3.385 -5.562 1.152 1.00 0.00 C ATOM 843 C TRP A 54 2.010 -4.905 1.112 1.00 0.00 C ATOM 844 O TRP A 54 1.887 -3.689 1.264 1.00 0.00 O ATOM 845 CB TRP A 54 4.014 -5.543 -0.242 1.00 0.00 C ATOM 846 CG TRP A 54 4.221 -4.159 -0.781 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.396 -3.466 -0.832 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.222 -3.301 -1.344 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.188 -2.229 -1.392 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.864 -2.103 -1.716 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.849 -3.428 -1.572 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.178 -1.042 -2.301 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.170 -2.375 -2.152 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.834 -1.194 -2.512 1.00 0.00 C ATOM 0 H TRP A 54 3.835 -7.610 1.112 1.00 0.00 H new ATOM 0 HA TRP A 54 4.017 -4.996 1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.974 -6.059 -0.207 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.377 -6.101 -0.928 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.349 -3.836 -0.483 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.905 -1.519 -1.542 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.328 -4.334 -1.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.688 -0.131 -2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.109 -2.463 -2.332 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.274 -0.389 -2.964 1.00 0.00 H new ATOM 865 N PHE A 55 0.977 -5.716 0.906 1.00 0.00 N ATOM 866 CA PHE A 55 -0.390 -5.213 0.845 1.00 0.00 C ATOM 867 C PHE A 55 -0.975 -5.056 2.246 1.00 0.00 C ATOM 868 O PHE A 55 -1.679 -4.088 2.532 1.00 0.00 O ATOM 869 CB PHE A 55 -1.267 -6.154 0.017 1.00 0.00 C ATOM 870 CG PHE A 55 -1.257 -5.843 -1.453 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.100 -5.994 -2.199 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.405 -5.400 -2.088 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.088 -5.708 -3.551 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.401 -5.113 -3.440 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.240 -5.268 -4.172 1.00 0.00 C ATOM 0 H PHE A 55 1.061 -6.724 0.779 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.368 -4.234 0.367 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.928 -7.179 0.166 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.292 -6.101 0.385 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.804 -6.339 -1.719 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.315 -5.277 -1.520 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.821 -5.829 -4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.303 -4.768 -3.923 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.233 -5.045 -5.229 1.00 0.00 H new ATOM 885 N SER A 56 -0.679 -6.017 3.115 1.00 0.00 N ATOM 886 CA SER A 56 -1.178 -5.990 4.485 1.00 0.00 C ATOM 887 C SER A 56 -0.792 -4.688 5.178 1.00 0.00 C ATOM 888 O SER A 56 -1.647 -3.973 5.700 1.00 0.00 O ATOM 889 CB SER A 56 -0.631 -7.183 5.273 1.00 0.00 C ATOM 890 OG SER A 56 -1.020 -7.114 6.634 1.00 0.00 O ATOM 0 H SER A 56 -0.096 -6.824 2.895 1.00 0.00 H new ATOM 0 HA SER A 56 -2.266 -6.054 4.451 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.995 -8.112 4.834 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.457 -7.202 5.202 1.00 0.00 H new ATOM 0 HG SER A 56 -0.660 -7.887 7.117 1.00 0.00 H new ATOM 896 N ASN A 57 0.502 -4.385 5.178 1.00 0.00 N ATOM 897 CA ASN A 57 1.003 -3.169 5.807 1.00 0.00 C ATOM 898 C ASN A 57 0.354 -1.932 5.193 1.00 0.00 C ATOM 899 O ASN A 57 0.061 -0.961 5.891 1.00 0.00 O ATOM 900 CB ASN A 57 2.524 -3.084 5.664 1.00 0.00 C ATOM 901 CG ASN A 57 3.251 -3.836 6.762 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.392 -3.340 7.880 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.717 -5.039 6.447 1.00 0.00 N ATOM 0 H ASN A 57 1.223 -4.965 4.749 1.00 0.00 H new ATOM 0 HA ASN A 57 0.746 -3.206 6.866 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.818 -3.487 4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.830 -2.038 5.680 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.215 -5.592 7.145 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.577 -5.410 5.507 1.00 0.00 H new ATOM 910 N ARG A 58 0.132 -1.975 3.884 1.00 0.00 N ATOM 911 CA ARG A 58 -0.482 -0.858 3.175 1.00 0.00 C ATOM 912 C ARG A 58 -1.864 -0.547 3.744 1.00 0.00 C ATOM 913 O ARG A 58 -2.161 0.596 4.090 1.00 0.00 O ATOM 914 CB ARG A 58 -0.591 -1.172 1.683 1.00 0.00 C ATOM 915 CG ARG A 58 0.723 -1.031 0.932 1.00 0.00 C ATOM 916 CD ARG A 58 1.075 0.430 0.696 1.00 0.00 C ATOM 917 NE ARG A 58 2.519 0.643 0.640 1.00 0.00 N ATOM 918 CZ ARG A 58 3.080 1.781 0.248 1.00 0.00 C ATOM 919 NH1 ARG A 58 2.321 2.805 -0.120 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.401 1.898 0.225 1.00 0.00 N ATOM 0 H ARG A 58 0.368 -2.771 3.292 1.00 0.00 H new ATOM 0 HA ARG A 58 0.152 0.018 3.309 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.962 -2.190 1.561 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.329 -0.508 1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.521 -1.512 1.498 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.654 -1.549 -0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.623 0.766 -0.237 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.649 1.039 1.494 1.00 0.00 H new ATOM 0 HE ARG A 58 3.130 -0.125 0.917 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.305 2.719 -0.102 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.754 3.678 -0.421 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.988 1.113 0.509 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.830 2.773 -0.076 1.00 0.00 H new