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= -0.474 USER MOD Single : A 16 GLN : amide:sc= -0.9 K(o=-0.9,f=-1.9!) USER MOD Single : A 18 GLN : amide:sc= -0.478 K(o=-0.48,f=-1.1) 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= -0.162 F(o=-1.3,f=-0.16) 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= 0.272 K(o=0.27,f=-2.4!) 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 12.028 -3.062 -3.685 1.00 0.00 N ATOM 191 CA THR A 15 12.719 -2.048 -4.472 1.00 0.00 C ATOM 192 C THR A 15 11.728 -1.120 -5.164 1.00 0.00 C ATOM 193 O THR A 15 10.594 -1.507 -5.444 1.00 0.00 O ATOM 194 CB THR A 15 13.634 -2.688 -5.533 1.00 0.00 C ATOM 195 OG1 THR A 15 12.854 -3.138 -6.646 1.00 0.00 O ATOM 196 CG2 THR A 15 14.410 -3.856 -4.946 1.00 0.00 C ATOM 0 HA THR A 15 13.329 -1.470 -3.778 1.00 0.00 H new ATOM 0 HB THR A 15 14.345 -1.933 -5.870 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.443 -3.542 -7.317 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.049 -4.291 -5.714 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.026 -3.504 -4.118 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.712 -4.611 -4.584 1.00 0.00 H new ATOM 204 N GLN A 16 12.163 0.105 -5.438 1.00 0.00 N ATOM 205 CA GLN A 16 11.312 1.088 -6.098 1.00 0.00 C ATOM 206 C GLN A 16 10.672 0.500 -7.352 1.00 0.00 C ATOM 207 O GLN A 16 9.521 0.796 -7.669 1.00 0.00 O ATOM 208 CB GLN A 16 12.122 2.334 -6.461 1.00 0.00 C ATOM 209 CG GLN A 16 11.294 3.608 -6.503 1.00 0.00 C ATOM 210 CD GLN A 16 10.493 3.740 -7.784 1.00 0.00 C ATOM 211 OE1 GLN A 16 9.341 3.313 -7.855 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.101 4.335 -8.804 1.00 0.00 N ATOM 0 H GLN A 16 13.100 0.441 -5.213 1.00 0.00 H new ATOM 0 HA GLN A 16 10.519 1.368 -5.405 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.927 2.458 -5.736 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.590 2.182 -7.434 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.615 3.624 -5.651 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.954 4.470 -6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.057 4.674 -8.700 1.00 0.00 H new ATOM 0 HE22 GLN A 16 10.611 4.453 -9.691 1.00 0.00 H new ATOM 221 N GLU A 17 11.427 -0.335 -8.059 1.00 0.00 N ATOM 222 CA GLU A 17 10.933 -0.963 -9.278 1.00 0.00 C ATOM 223 C GLU A 17 9.758 -1.889 -8.976 1.00 0.00 C ATOM 224 O GLU A 17 8.884 -2.093 -9.817 1.00 0.00 O ATOM 225 CB GLU A 17 12.053 -1.749 -9.964 1.00 0.00 C ATOM 226 CG GLU A 17 13.014 -0.877 -10.753 1.00 0.00 C ATOM 227 CD GLU A 17 13.715 0.151 -9.886 1.00 0.00 C ATOM 228 OE1 GLU A 17 14.513 -0.253 -9.014 1.00 0.00 O ATOM 229 OE2 GLU A 17 13.466 1.359 -10.079 1.00 0.00 O ATOM 0 H GLU A 17 12.382 -0.592 -7.809 1.00 0.00 H new ATOM 0 HA GLU A 17 10.589 -0.175 -9.948 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.613 -2.301 -9.209 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.610 -2.486 -10.634 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.760 -1.509 -11.235 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.468 -0.366 -11.546 1.00 0.00 H new ATOM 236 N GLN A 18 9.747 -2.446 -7.769 1.00 0.00 N ATOM 237 CA GLN A 18 8.681 -3.351 -7.355 1.00 0.00 C ATOM 238 C GLN A 18 7.546 -2.585 -6.686 1.00 0.00 C ATOM 239 O GLN A 18 6.374 -2.933 -6.838 1.00 0.00 O ATOM 240 CB GLN A 18 9.228 -4.415 -6.401 1.00 0.00 C ATOM 241 CG GLN A 18 10.378 -5.220 -6.982 1.00 0.00 C ATOM 242 CD GLN A 18 11.021 -6.139 -5.962 1.00 0.00 C ATOM 243 OE1 GLN A 18 11.130 -5.798 -4.784 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.448 -7.314 -6.409 1.00 0.00 N ATOM 0 H GLN A 18 10.464 -2.287 -7.061 1.00 0.00 H new ATOM 0 HA GLN A 18 8.288 -3.841 -8.246 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.562 -3.931 -5.483 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.421 -5.095 -6.128 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.014 -5.813 -7.821 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.131 -4.538 -7.377 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.337 -7.556 -7.394 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.887 -7.975 -5.768 1.00 0.00 H new ATOM 253 N ILE A 19 7.899 -1.541 -5.945 1.00 0.00 N ATOM 254 CA ILE A 19 6.910 -0.725 -5.253 1.00 0.00 C ATOM 255 C ILE A 19 5.984 -0.026 -6.242 1.00 0.00 C ATOM 256 O ILE A 19 4.837 0.283 -5.922 1.00 0.00 O ATOM 257 CB ILE A 19 7.579 0.334 -4.357 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.446 -0.341 -3.293 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.527 1.220 -3.706 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.117 0.635 -2.351 1.00 0.00 C ATOM 0 H ILE A 19 8.864 -1.240 -5.808 1.00 0.00 H new ATOM 0 HA ILE A 19 6.327 -1.401 -4.628 1.00 0.00 H new ATOM 0 HB ILE A 19 8.219 0.961 -4.978 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.828 -1.026 -2.713 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.211 -0.941 -3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 19 7.016 1.963 -3.076 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.947 1.725 -4.479 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.863 0.608 -3.096 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.715 0.086 -1.624 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.762 1.305 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.358 1.218 -1.830 1.00 0.00 H new ATOM 272 N GLU A 20 6.491 0.218 -7.447 1.00 0.00 N ATOM 273 CA GLU A 20 5.708 0.880 -8.484 1.00 0.00 C ATOM 274 C GLU A 20 4.616 -0.044 -9.014 1.00 0.00 C ATOM 275 O GLU A 20 3.493 0.389 -9.272 1.00 0.00 O ATOM 276 CB GLU A 20 6.616 1.327 -9.632 1.00 0.00 C ATOM 277 CG GLU A 20 7.508 0.220 -10.168 1.00 0.00 C ATOM 278 CD GLU A 20 8.092 0.549 -11.528 1.00 0.00 C ATOM 279 OE1 GLU A 20 7.306 0.789 -12.469 1.00 0.00 O ATOM 280 OE2 GLU A 20 9.334 0.565 -11.653 1.00 0.00 O ATOM 0 H GLU A 20 7.439 -0.032 -7.729 1.00 0.00 H new ATOM 0 HA GLU A 20 5.235 1.757 -8.042 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.999 1.710 -10.444 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.241 2.152 -9.290 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.319 0.038 -9.463 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.933 -0.703 -10.237 1.00 0.00 H new ATOM 287 N ALA A 21 4.955 -1.319 -9.176 1.00 0.00 N ATOM 288 CA ALA A 21 4.004 -2.305 -9.674 1.00 0.00 C ATOM 289 C ALA A 21 3.079 -2.787 -8.562 1.00 0.00 C ATOM 290 O ALA A 21 1.940 -3.182 -8.814 1.00 0.00 O ATOM 291 CB ALA A 21 4.741 -3.481 -10.298 1.00 0.00 C ATOM 0 H ALA A 21 5.881 -1.693 -8.970 1.00 0.00 H new ATOM 0 HA ALA A 21 3.391 -1.828 -10.439 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.018 -4.210 -10.666 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.354 -3.128 -11.127 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.379 -3.949 -9.549 1.00 0.00 H new ATOM 297 N LEU A 22 3.575 -2.752 -7.330 1.00 0.00 N ATOM 298 CA LEU A 22 2.793 -3.186 -6.177 1.00 0.00 C ATOM 299 C LEU A 22 1.758 -2.133 -5.793 1.00 0.00 C ATOM 300 O LEU A 22 0.716 -2.453 -5.222 1.00 0.00 O ATOM 301 CB LEU A 22 3.714 -3.470 -4.989 1.00 0.00 C ATOM 302 CG LEU A 22 4.494 -4.784 -5.043 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.812 -4.652 -4.297 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.662 -5.921 -4.466 1.00 0.00 C ATOM 0 H LEU A 22 4.515 -2.428 -7.104 1.00 0.00 H new ATOM 0 HA LEU A 22 2.268 -4.102 -6.449 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.428 -2.650 -4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.113 -3.465 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 22 4.713 -5.014 -6.086 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.354 -5.597 -4.346 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.412 -3.865 -4.755 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.617 -4.399 -3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.232 -6.849 -4.512 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.413 -5.699 -3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.744 -6.030 -5.044 1.00 0.00 H new ATOM 316 N GLU A 23 2.052 -0.876 -6.115 1.00 0.00 N ATOM 317 CA GLU A 23 1.146 0.222 -5.804 1.00 0.00 C ATOM 318 C GLU A 23 0.014 0.298 -6.824 1.00 0.00 C ATOM 319 O GLU A 23 -1.151 0.474 -6.464 1.00 0.00 O ATOM 320 CB GLU A 23 1.909 1.548 -5.773 1.00 0.00 C ATOM 321 CG GLU A 23 2.478 1.891 -4.407 1.00 0.00 C ATOM 322 CD GLU A 23 1.463 2.567 -3.505 1.00 0.00 C ATOM 323 OE1 GLU A 23 0.393 1.970 -3.263 1.00 0.00 O ATOM 324 OE2 GLU A 23 1.739 3.693 -3.040 1.00 0.00 O ATOM 0 H GLU A 23 2.909 -0.594 -6.590 1.00 0.00 H new ATOM 0 HA GLU A 23 0.714 0.036 -4.821 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.723 1.506 -6.496 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.242 2.349 -6.091 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.835 0.980 -3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.341 2.545 -4.531 1.00 0.00 H new ATOM 331 N LYS A 24 0.364 0.165 -8.099 1.00 0.00 N ATOM 332 CA LYS A 24 -0.621 0.218 -9.173 1.00 0.00 C ATOM 333 C LYS A 24 -1.711 -0.829 -8.962 1.00 0.00 C ATOM 334 O LYS A 24 -2.886 -0.575 -9.227 1.00 0.00 O ATOM 335 CB LYS A 24 0.058 -0.002 -10.527 1.00 0.00 C ATOM 336 CG LYS A 24 -0.636 0.704 -11.677 1.00 0.00 C ATOM 337 CD LYS A 24 0.297 0.894 -12.861 1.00 0.00 C ATOM 338 CE LYS A 24 -0.111 2.089 -13.708 1.00 0.00 C ATOM 339 NZ LYS A 24 -1.356 1.823 -14.480 1.00 0.00 N ATOM 0 H LYS A 24 1.323 0.020 -8.414 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.082 1.205 -9.162 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.089 0.346 -10.468 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.094 -1.071 -10.737 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.506 0.126 -11.988 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.001 1.675 -11.342 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.317 1.032 -12.503 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.294 -0.006 -13.475 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.261 2.956 -13.064 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.697 2.339 -14.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.600 2.662 -15.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.205 1.012 -15.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.133 1.610 -13.823 1.00 0.00 H new ATOM 353 N GLU A 25 -1.313 -2.004 -8.484 1.00 0.00 N ATOM 354 CA GLU A 25 -2.258 -3.087 -8.239 1.00 0.00 C ATOM 355 C GLU A 25 -3.149 -2.771 -7.042 1.00 0.00 C ATOM 356 O GLU A 25 -4.302 -3.198 -6.980 1.00 0.00 O ATOM 357 CB GLU A 25 -1.511 -4.401 -8.000 1.00 0.00 C ATOM 358 CG GLU A 25 -2.427 -5.578 -7.716 1.00 0.00 C ATOM 359 CD GLU A 25 -3.508 -5.744 -8.766 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.323 -5.238 -9.892 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.539 -6.380 -8.461 1.00 0.00 O ATOM 0 H GLU A 25 -0.344 -2.230 -8.259 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.889 -3.191 -9.122 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.903 -4.628 -8.876 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.827 -4.273 -7.161 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.834 -6.491 -7.664 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.892 -5.444 -6.739 1.00 0.00 H new ATOM 368 N PHE A 26 -2.607 -2.018 -6.090 1.00 0.00 N ATOM 369 CA PHE A 26 -3.351 -1.644 -4.893 1.00 0.00 C ATOM 370 C PHE A 26 -4.437 -0.626 -5.223 1.00 0.00 C ATOM 371 O PHE A 26 -5.586 -0.771 -4.805 1.00 0.00 O ATOM 372 CB PHE A 26 -2.404 -1.074 -3.835 1.00 0.00 C ATOM 373 CG PHE A 26 -3.067 -0.819 -2.511 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.034 0.165 -2.383 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.723 -1.565 -1.395 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.646 0.401 -1.166 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.332 -1.334 -0.176 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.293 -0.349 -0.061 1.00 0.00 C ATOM 0 H PHE A 26 -1.655 -1.655 -6.125 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.828 -2.541 -4.497 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.575 -1.767 -3.690 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.978 -0.141 -4.205 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.313 0.754 -3.244 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.971 -2.335 -1.479 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.399 1.170 -1.079 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.056 -1.923 0.686 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.768 -0.165 0.891 1.00 0.00 H new ATOM 388 N GLU A 27 -4.064 0.405 -5.975 1.00 0.00 N ATOM 389 CA GLU A 27 -5.006 1.450 -6.359 1.00 0.00 C ATOM 390 C GLU A 27 -6.263 0.847 -6.981 1.00 0.00 C ATOM 391 O GLU A 27 -7.366 1.364 -6.803 1.00 0.00 O ATOM 392 CB GLU A 27 -4.352 2.419 -7.347 1.00 0.00 C ATOM 393 CG GLU A 27 -3.450 3.446 -6.683 1.00 0.00 C ATOM 394 CD GLU A 27 -4.225 4.609 -6.092 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.876 4.417 -5.044 1.00 0.00 O ATOM 396 OE2 GLU A 27 -4.179 5.710 -6.679 1.00 0.00 O ATOM 0 H GLU A 27 -3.117 0.539 -6.330 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.291 1.995 -5.459 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.769 1.849 -8.070 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.132 2.938 -7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.873 2.962 -5.896 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.736 3.824 -7.415 1.00 0.00 H new ATOM 403 N ARG A 28 -6.088 -0.251 -7.709 1.00 0.00 N ATOM 404 CA ARG A 28 -7.207 -0.925 -8.357 1.00 0.00 C ATOM 405 C ARG A 28 -7.943 -1.827 -7.372 1.00 0.00 C ATOM 406 O ARG A 28 -9.172 -1.805 -7.291 1.00 0.00 O ATOM 407 CB ARG A 28 -6.713 -1.747 -9.549 1.00 0.00 C ATOM 408 CG ARG A 28 -7.762 -1.942 -10.631 1.00 0.00 C ATOM 409 CD ARG A 28 -7.123 -2.178 -11.991 1.00 0.00 C ATOM 410 NE ARG A 28 -8.097 -2.094 -13.075 1.00 0.00 N ATOM 411 CZ ARG A 28 -7.870 -2.545 -14.304 1.00 0.00 C ATOM 412 NH1 ARG A 28 -6.707 -3.110 -14.602 1.00 0.00 N ATOM 413 NH2 ARG A 28 -8.806 -2.432 -15.238 1.00 0.00 N ATOM 0 H ARG A 28 -5.182 -0.693 -7.865 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.901 -0.164 -8.712 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.843 -1.255 -9.983 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.383 -2.724 -9.194 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.398 -2.790 -10.374 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.406 -1.064 -10.678 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.335 -1.443 -12.154 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.650 -3.160 -12.004 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.001 -1.666 -12.878 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.985 -3.199 -13.887 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.535 -3.456 -15.546 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.701 -1.998 -15.013 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.630 -2.779 -16.181 1.00 0.00 H new ATOM 427 N THR A 29 -7.184 -2.622 -6.625 1.00 0.00 N ATOM 428 CA THR A 29 -7.764 -3.533 -5.646 1.00 0.00 C ATOM 429 C THR A 29 -6.868 -3.667 -4.420 1.00 0.00 C ATOM 430 O THR A 29 -5.687 -3.995 -4.535 1.00 0.00 O ATOM 431 CB THR A 29 -8.000 -4.931 -6.250 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.543 -5.809 -5.258 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.701 -5.512 -6.792 1.00 0.00 C ATOM 0 H THR A 29 -6.166 -2.654 -6.679 1.00 0.00 H new ATOM 0 HA THR A 29 -8.722 -3.107 -5.348 1.00 0.00 H new ATOM 0 HB THR A 29 -8.708 -4.832 -7.073 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.691 -6.695 -5.651 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.892 -6.499 -7.213 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.305 -4.857 -7.568 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.975 -5.597 -5.983 1.00 0.00 H new ATOM 441 N HIS A 30 -7.436 -3.412 -3.246 1.00 0.00 N ATOM 442 CA HIS A 30 -6.688 -3.504 -1.997 1.00 0.00 C ATOM 443 C HIS A 30 -6.442 -4.961 -1.620 1.00 0.00 C ATOM 444 O HIS A 30 -5.591 -5.260 -0.780 1.00 0.00 O ATOM 445 CB HIS A 30 -7.443 -2.793 -0.873 1.00 0.00 C ATOM 446 CG HIS A 30 -7.756 -1.360 -1.174 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.546 -0.624 -2.290 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.357 -0.514 -0.266 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -8.021 0.640 -2.039 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.505 0.679 -0.811 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.413 -3.140 -3.133 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.724 -3.016 -2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.373 -3.326 -0.678 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.850 -2.843 0.040 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.115 -0.948 -3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.659 -0.785 0.735 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.002 1.467 -2.733 1.00 0.00 H new ATOM 459 N TYR A 31 -7.191 -5.864 -2.242 1.00 0.00 N ATOM 460 CA TYR A 31 -7.056 -7.290 -1.969 1.00 0.00 C ATOM 461 C TYR A 31 -6.958 -8.087 -3.266 1.00 0.00 C ATOM 462 O TYR A 31 -7.935 -8.663 -3.746 1.00 0.00 O ATOM 463 CB TYR A 31 -8.242 -7.786 -1.139 1.00 0.00 C ATOM 464 CG TYR A 31 -8.524 -6.940 0.080 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.552 -6.745 1.056 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.761 -6.335 0.260 1.00 0.00 C ATOM 467 CE1 TYR A 31 -7.805 -5.974 2.173 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.023 -5.560 1.374 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.041 -5.383 2.327 1.00 0.00 C ATOM 470 OH TYR A 31 -9.298 -4.612 3.438 1.00 0.00 O ATOM 0 H TYR A 31 -7.899 -5.634 -2.939 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.137 -7.440 -1.403 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.131 -7.808 -1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.050 -8.811 -0.823 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.582 -7.205 0.938 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.532 -6.473 -0.484 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.039 -5.835 2.922 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -10.990 -5.096 1.498 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.215 -4.268 3.393 1.00 0.00 H new ATOM 480 N PRO A 32 -5.751 -8.122 -3.849 1.00 0.00 N ATOM 481 CA PRO A 32 -5.495 -8.846 -5.098 1.00 0.00 C ATOM 482 C PRO A 32 -5.559 -10.359 -4.915 1.00 0.00 C ATOM 483 O PRO A 32 -4.647 -10.964 -4.352 1.00 0.00 O ATOM 484 CB PRO A 32 -4.076 -8.413 -5.474 1.00 0.00 C ATOM 485 CG PRO A 32 -3.440 -8.031 -4.182 1.00 0.00 C ATOM 486 CD PRO A 32 -4.542 -7.459 -3.332 1.00 0.00 C ATOM 0 HA PRO A 32 -6.241 -8.620 -5.860 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.531 -9.223 -5.959 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.090 -7.575 -6.171 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.984 -8.896 -3.700 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.648 -7.299 -4.338 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.387 -7.674 -2.275 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.605 -6.375 -3.431 1.00 0.00 H new ATOM 494 N ASP A 33 -6.642 -10.962 -5.393 1.00 0.00 N ATOM 495 CA ASP A 33 -6.825 -12.405 -5.284 1.00 0.00 C ATOM 496 C ASP A 33 -5.613 -13.149 -5.837 1.00 0.00 C ATOM 497 O ASP A 33 -4.643 -12.535 -6.280 1.00 0.00 O ATOM 498 CB ASP A 33 -8.089 -12.838 -6.028 1.00 0.00 C ATOM 499 CG ASP A 33 -9.329 -12.126 -5.525 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.526 -12.075 -4.293 1.00 0.00 O ATOM 501 OD2 ASP A 33 -10.102 -11.620 -6.364 1.00 0.00 O ATOM 0 H ASP A 33 -7.407 -10.474 -5.860 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.932 -12.655 -4.228 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.966 -12.640 -7.093 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.222 -13.914 -5.917 1.00 0.00 H new ATOM 506 N VAL A 34 -5.677 -14.476 -5.808 1.00 0.00 N ATOM 507 CA VAL A 34 -4.586 -15.305 -6.305 1.00 0.00 C ATOM 508 C VAL A 34 -4.268 -14.979 -7.761 1.00 0.00 C ATOM 509 O VAL A 34 -3.110 -15.023 -8.179 1.00 0.00 O ATOM 510 CB VAL A 34 -4.920 -16.804 -6.189 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.227 -17.117 -6.902 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.784 -17.649 -6.746 1.00 0.00 C ATOM 0 H VAL A 34 -6.473 -15.000 -5.445 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.716 -15.086 -5.686 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.041 -17.050 -5.134 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.446 -18.181 -6.809 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.034 -16.539 -6.452 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.138 -16.856 -7.956 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.038 -18.705 -6.655 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.628 -17.402 -7.796 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.871 -17.446 -6.186 1.00 0.00 H new ATOM 522 N PHE A 35 -5.302 -14.651 -8.528 1.00 0.00 N ATOM 523 CA PHE A 35 -5.134 -14.318 -9.937 1.00 0.00 C ATOM 524 C PHE A 35 -4.360 -13.012 -10.098 1.00 0.00 C ATOM 525 O PHE A 35 -3.805 -12.734 -11.160 1.00 0.00 O ATOM 526 CB PHE A 35 -6.497 -14.203 -10.622 1.00 0.00 C ATOM 527 CG PHE A 35 -7.022 -15.514 -11.135 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.263 -16.289 -11.997 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.274 -15.970 -10.756 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.743 -17.496 -12.471 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.758 -17.176 -11.226 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.992 -17.940 -12.086 1.00 0.00 C ATOM 0 H PHE A 35 -6.266 -14.609 -8.197 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.565 -15.119 -10.409 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.215 -13.784 -9.917 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.419 -13.502 -11.453 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.285 -15.946 -12.302 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.878 -15.377 -10.086 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.141 -18.091 -13.142 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.735 -17.522 -10.921 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.370 -18.882 -12.456 1.00 0.00 H new ATOM 542 N ALA A 36 -4.330 -12.214 -9.036 1.00 0.00 N ATOM 543 CA ALA A 36 -3.623 -10.939 -9.058 1.00 0.00 C ATOM 544 C ALA A 36 -2.205 -11.088 -8.517 1.00 0.00 C ATOM 545 O ALA A 36 -1.241 -10.667 -9.155 1.00 0.00 O ATOM 546 CB ALA A 36 -4.390 -9.898 -8.255 1.00 0.00 C ATOM 0 H ALA A 36 -4.787 -12.428 -8.149 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.555 -10.606 -10.094 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.852 -8.951 -8.279 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.381 -9.763 -8.687 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.487 -10.234 -7.223 1.00 0.00 H new ATOM 552 N ARG A 37 -2.087 -11.688 -7.338 1.00 0.00 N ATOM 553 CA ARG A 37 -0.786 -11.889 -6.711 1.00 0.00 C ATOM 554 C ARG A 37 0.116 -12.747 -7.593 1.00 0.00 C ATOM 555 O ARG A 37 1.335 -12.580 -7.599 1.00 0.00 O ATOM 556 CB ARG A 37 -0.953 -12.549 -5.341 1.00 0.00 C ATOM 557 CG ARG A 37 -1.378 -11.583 -4.247 1.00 0.00 C ATOM 558 CD ARG A 37 -0.895 -12.041 -2.879 1.00 0.00 C ATOM 559 NE ARG A 37 -1.723 -13.117 -2.340 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.976 -12.947 -1.933 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.543 -11.751 -2.006 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.665 -13.975 -1.455 1.00 0.00 N ATOM 0 H ARG A 37 -2.876 -12.043 -6.798 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.318 -10.913 -6.583 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.693 -13.345 -5.419 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.011 -13.017 -5.055 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.980 -10.591 -4.461 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.464 -11.495 -4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.138 -12.381 -2.954 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.904 -11.197 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.317 -14.050 -2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -3.017 -10.959 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.505 -11.623 -1.693 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.233 -14.897 -1.400 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.627 -13.843 -1.143 1.00 0.00 H new ATOM 576 N GLU A 38 -0.492 -13.665 -8.337 1.00 0.00 N ATOM 577 CA GLU A 38 0.256 -14.550 -9.222 1.00 0.00 C ATOM 578 C GLU A 38 0.812 -13.781 -10.417 1.00 0.00 C ATOM 579 O GLU A 38 2.006 -13.848 -10.711 1.00 0.00 O ATOM 580 CB GLU A 38 -0.634 -15.695 -9.708 1.00 0.00 C ATOM 581 CG GLU A 38 -0.780 -16.823 -8.700 1.00 0.00 C ATOM 582 CD GLU A 38 -1.266 -18.112 -9.334 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.312 -18.080 -10.015 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.601 -19.153 -9.147 1.00 0.00 O ATOM 0 H GLU A 38 -1.501 -13.815 -8.345 1.00 0.00 H new ATOM 0 HA GLU A 38 1.091 -14.964 -8.657 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.622 -15.300 -9.945 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.221 -16.097 -10.633 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.181 -17.000 -8.216 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.478 -16.520 -7.920 1.00 0.00 H new ATOM 591 N ARG A 39 -0.063 -13.051 -11.101 1.00 0.00 N ATOM 592 CA ARG A 39 0.339 -12.271 -12.266 1.00 0.00 C ATOM 593 C ARG A 39 1.384 -11.226 -11.885 1.00 0.00 C ATOM 594 O ARG A 39 2.367 -11.027 -12.601 1.00 0.00 O ATOM 595 CB ARG A 39 -0.878 -11.586 -12.892 1.00 0.00 C ATOM 596 CG ARG A 39 -1.576 -12.429 -13.946 1.00 0.00 C ATOM 597 CD ARG A 39 -0.962 -12.223 -15.321 1.00 0.00 C ATOM 598 NE ARG A 39 -1.248 -10.894 -15.855 1.00 0.00 N ATOM 599 CZ ARG A 39 -0.639 -10.381 -16.918 1.00 0.00 C ATOM 600 NH1 ARG A 39 0.287 -11.082 -17.558 1.00 0.00 N ATOM 601 NH2 ARG A 39 -0.955 -9.165 -17.344 1.00 0.00 N ATOM 0 H ARG A 39 -1.054 -12.983 -10.869 1.00 0.00 H new ATOM 0 HA ARG A 39 0.779 -12.952 -12.995 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.591 -11.340 -12.105 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.563 -10.645 -13.342 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.512 -13.482 -13.672 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.635 -12.171 -13.977 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.117 -12.365 -15.261 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.345 -12.979 -16.006 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.955 -10.328 -15.385 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.533 -12.017 -17.234 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.753 -10.686 -18.374 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.667 -8.622 -16.855 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.486 -8.773 -18.161 1.00 0.00 H new ATOM 615 N LEU A 40 1.166 -10.563 -10.755 1.00 0.00 N ATOM 616 CA LEU A 40 2.089 -9.538 -10.280 1.00 0.00 C ATOM 617 C LEU A 40 3.415 -10.157 -9.850 1.00 0.00 C ATOM 618 O LEU A 40 4.484 -9.608 -10.120 1.00 0.00 O ATOM 619 CB LEU A 40 1.470 -8.769 -9.111 1.00 0.00 C ATOM 620 CG LEU A 40 2.000 -7.353 -8.884 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.201 -6.347 -9.697 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.957 -7.000 -7.404 1.00 0.00 C ATOM 0 H LEU A 40 0.359 -10.717 -10.151 1.00 0.00 H new ATOM 0 HA LEU A 40 2.280 -8.847 -11.101 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.393 -8.711 -9.270 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.628 -9.345 -8.199 1.00 0.00 H new ATOM 0 HG LEU A 40 3.037 -7.316 -9.217 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.593 -5.345 -9.522 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.282 -6.589 -10.757 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.154 -6.385 -9.396 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.338 -5.989 -7.260 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.929 -7.055 -7.047 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.574 -7.703 -6.844 1.00 0.00 H new ATOM 634 N ALA A 41 3.339 -11.303 -9.184 1.00 0.00 N ATOM 635 CA ALA A 41 4.534 -11.999 -8.721 1.00 0.00 C ATOM 636 C ALA A 41 5.587 -12.073 -9.822 1.00 0.00 C ATOM 637 O ALA A 41 6.786 -12.023 -9.550 1.00 0.00 O ATOM 638 CB ALA A 41 4.176 -13.396 -8.235 1.00 0.00 C ATOM 0 H ALA A 41 2.462 -11.770 -8.952 1.00 0.00 H new ATOM 0 HA ALA A 41 4.955 -11.434 -7.889 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.077 -13.904 -7.892 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.465 -13.324 -7.412 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.729 -13.962 -9.052 1.00 0.00 H new ATOM 644 N ALA A 42 5.130 -12.194 -11.065 1.00 0.00 N ATOM 645 CA ALA A 42 6.033 -12.274 -12.205 1.00 0.00 C ATOM 646 C ALA A 42 6.299 -10.891 -12.793 1.00 0.00 C ATOM 647 O ALA A 42 7.254 -10.698 -13.545 1.00 0.00 O ATOM 648 CB ALA A 42 5.461 -13.200 -13.268 1.00 0.00 C ATOM 0 H ALA A 42 4.140 -12.239 -11.307 1.00 0.00 H new ATOM 0 HA ALA A 42 6.982 -12.681 -11.857 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.146 -13.250 -14.114 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.329 -14.197 -12.849 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.497 -12.817 -13.604 1.00 0.00 H new ATOM 654 N LYS A 43 5.446 -9.933 -12.446 1.00 0.00 N ATOM 655 CA LYS A 43 5.588 -8.568 -12.938 1.00 0.00 C ATOM 656 C LYS A 43 6.731 -7.850 -12.227 1.00 0.00 C ATOM 657 O LYS A 43 7.375 -6.970 -12.800 1.00 0.00 O ATOM 658 CB LYS A 43 4.283 -7.794 -12.739 1.00 0.00 C ATOM 659 CG LYS A 43 4.412 -6.305 -13.007 1.00 0.00 C ATOM 660 CD LYS A 43 4.170 -5.979 -14.471 1.00 0.00 C ATOM 661 CE LYS A 43 3.715 -4.539 -14.655 1.00 0.00 C ATOM 662 NZ LYS A 43 3.735 -4.129 -16.087 1.00 0.00 N ATOM 0 H LYS A 43 4.649 -10.077 -11.826 1.00 0.00 H new ATOM 0 HA LYS A 43 5.817 -8.614 -14.003 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.520 -8.209 -13.398 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.935 -7.942 -11.717 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.698 -5.760 -12.389 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.407 -5.967 -12.718 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.085 -6.147 -15.038 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.416 -6.654 -14.875 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.706 -4.423 -14.258 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.362 -3.877 -14.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.418 -3.142 -16.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.702 -4.215 -16.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.098 -4.744 -16.633 1.00 0.00 H new ATOM 676 N ILE A 44 6.978 -8.230 -10.979 1.00 0.00 N ATOM 677 CA ILE A 44 8.045 -7.624 -10.192 1.00 0.00 C ATOM 678 C ILE A 44 9.044 -8.674 -9.719 1.00 0.00 C ATOM 679 O ILE A 44 10.009 -8.358 -9.022 1.00 0.00 O ATOM 680 CB ILE A 44 7.486 -6.875 -8.968 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.368 -7.688 -8.312 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.979 -5.499 -9.374 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.563 -6.903 -7.300 1.00 0.00 C ATOM 0 H ILE A 44 6.453 -8.955 -10.490 1.00 0.00 H new ATOM 0 HA ILE A 44 8.552 -6.912 -10.843 1.00 0.00 H new ATOM 0 HB ILE A 44 8.289 -6.745 -8.243 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.698 -8.060 -9.087 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.803 -8.559 -7.821 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.587 -4.982 -8.498 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.799 -4.920 -9.800 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.187 -5.607 -10.116 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.789 -7.542 -6.876 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.221 -6.553 -6.504 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.099 -6.047 -7.790 1.00 0.00 H new ATOM 695 N ASP A 45 8.807 -9.923 -10.103 1.00 0.00 N ATOM 696 CA ASP A 45 9.688 -11.021 -9.720 1.00 0.00 C ATOM 697 C ASP A 45 9.682 -11.222 -8.208 1.00 0.00 C ATOM 698 O ASP A 45 10.737 -11.302 -7.577 1.00 0.00 O ATOM 699 CB ASP A 45 11.114 -10.752 -10.206 1.00 0.00 C ATOM 700 CG ASP A 45 11.883 -12.029 -10.482 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.509 -13.079 -9.918 1.00 0.00 O ATOM 702 OD2 ASP A 45 12.857 -11.979 -11.260 1.00 0.00 O ATOM 0 H ASP A 45 8.013 -10.201 -10.679 1.00 0.00 H new ATOM 0 HA ASP A 45 9.318 -11.932 -10.190 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.078 -10.150 -11.114 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.646 -10.166 -9.456 1.00 0.00 H new ATOM 707 N LEU A 46 8.488 -11.300 -7.633 1.00 0.00 N ATOM 708 CA LEU A 46 8.343 -11.491 -6.194 1.00 0.00 C ATOM 709 C LEU A 46 7.432 -12.675 -5.889 1.00 0.00 C ATOM 710 O LEU A 46 6.522 -13.002 -6.651 1.00 0.00 O ATOM 711 CB LEU A 46 7.785 -10.223 -5.545 1.00 0.00 C ATOM 712 CG LEU A 46 8.800 -9.121 -5.240 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.093 -7.800 -4.982 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.664 -9.507 -4.049 1.00 0.00 C ATOM 0 H LEU A 46 7.606 -11.234 -8.141 1.00 0.00 H new ATOM 0 HA LEU A 46 9.329 -11.700 -5.780 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.018 -9.811 -6.201 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.292 -10.503 -4.614 1.00 0.00 H new ATOM 0 HG LEU A 46 9.447 -8.999 -6.109 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.832 -7.028 -4.767 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.518 -7.517 -5.864 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.421 -7.907 -4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.381 -8.711 -3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.031 -9.657 -3.174 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.200 -10.430 -4.272 1.00 0.00 H new ATOM 726 N PRO A 47 7.680 -13.335 -4.748 1.00 0.00 N ATOM 727 CA PRO A 47 6.890 -14.491 -4.315 1.00 0.00 C ATOM 728 C PRO A 47 5.475 -14.105 -3.900 1.00 0.00 C ATOM 729 O PRO A 47 5.269 -13.090 -3.236 1.00 0.00 O ATOM 730 CB PRO A 47 7.673 -15.026 -3.113 1.00 0.00 C ATOM 731 CG PRO A 47 8.419 -13.846 -2.592 1.00 0.00 C ATOM 732 CD PRO A 47 8.748 -13.001 -3.792 1.00 0.00 C ATOM 0 HA PRO A 47 6.762 -15.219 -5.116 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.005 -15.438 -2.357 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.353 -15.826 -3.407 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.816 -13.288 -1.876 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.326 -14.156 -2.072 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.750 -11.939 -3.547 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.734 -13.238 -4.192 1.00 0.00 H new ATOM 740 N GLU A 48 4.503 -14.923 -4.294 1.00 0.00 N ATOM 741 CA GLU A 48 3.107 -14.664 -3.961 1.00 0.00 C ATOM 742 C GLU A 48 2.943 -14.401 -2.467 1.00 0.00 C ATOM 743 O GLU A 48 1.932 -13.853 -2.030 1.00 0.00 O ATOM 744 CB GLU A 48 2.233 -15.848 -4.381 1.00 0.00 C ATOM 745 CG GLU A 48 0.812 -15.454 -4.749 1.00 0.00 C ATOM 746 CD GLU A 48 -0.144 -16.631 -4.724 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.019 -17.545 -5.559 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.056 -16.638 -3.870 1.00 0.00 O ATOM 0 H GLU A 48 4.657 -15.769 -4.843 1.00 0.00 H new ATOM 0 HA GLU A 48 2.789 -13.775 -4.505 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.695 -16.346 -5.233 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.201 -16.572 -3.567 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.460 -14.690 -4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.808 -15.009 -5.744 1.00 0.00 H new ATOM 755 N ALA A 49 3.946 -14.797 -1.689 1.00 0.00 N ATOM 756 CA ALA A 49 3.913 -14.604 -0.245 1.00 0.00 C ATOM 757 C ALA A 49 4.308 -13.178 0.127 1.00 0.00 C ATOM 758 O ALA A 49 3.750 -12.592 1.054 1.00 0.00 O ATOM 759 CB ALA A 49 4.832 -15.604 0.442 1.00 0.00 C ATOM 0 H ALA A 49 4.790 -15.253 -2.035 1.00 0.00 H new ATOM 0 HA ALA A 49 2.891 -14.771 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.798 -15.449 1.520 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.504 -16.618 0.211 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.853 -15.463 0.087 1.00 0.00 H new ATOM 765 N ARG A 50 5.272 -12.628 -0.602 1.00 0.00 N ATOM 766 CA ARG A 50 5.742 -11.271 -0.348 1.00 0.00 C ATOM 767 C ARG A 50 4.621 -10.258 -0.562 1.00 0.00 C ATOM 768 O ARG A 50 4.308 -9.467 0.328 1.00 0.00 O ATOM 769 CB ARG A 50 6.926 -10.939 -1.259 1.00 0.00 C ATOM 770 CG ARG A 50 8.276 -11.292 -0.655 1.00 0.00 C ATOM 771 CD ARG A 50 8.795 -10.177 0.239 1.00 0.00 C ATOM 772 NE ARG A 50 9.864 -10.637 1.121 1.00 0.00 N ATOM 773 CZ ARG A 50 9.676 -11.490 2.121 1.00 0.00 C ATOM 774 NH1 ARG A 50 8.466 -11.975 2.364 1.00 0.00 N ATOM 775 NH2 ARG A 50 10.698 -11.861 2.880 1.00 0.00 N ATOM 0 H ARG A 50 5.743 -13.100 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 50 6.066 -11.214 0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.809 -11.472 -2.202 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.908 -9.874 -1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.188 -12.212 -0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.994 -11.484 -1.453 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.162 -9.358 -0.379 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.975 -9.781 0.839 1.00 0.00 H new ATOM 0 HE ARG A 50 10.807 -10.284 0.960 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.677 -11.693 1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.324 -12.630 3.133 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.631 -11.491 2.696 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.552 -12.516 3.648 1.00 0.00 H new ATOM 789 N ILE A 51 4.023 -10.288 -1.748 1.00 0.00 N ATOM 790 CA ILE A 51 2.937 -9.374 -2.079 1.00 0.00 C ATOM 791 C ILE A 51 1.931 -9.280 -0.937 1.00 0.00 C ATOM 792 O ILE A 51 1.560 -8.185 -0.513 1.00 0.00 O ATOM 793 CB ILE A 51 2.204 -9.810 -3.361 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.149 -9.743 -4.562 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.980 -8.938 -3.593 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.766 -10.684 -5.684 1.00 0.00 C ATOM 0 H ILE A 51 4.272 -10.935 -2.496 1.00 0.00 H new ATOM 0 HA ILE A 51 3.388 -8.395 -2.244 1.00 0.00 H new ATOM 0 HB ILE A 51 1.873 -10.842 -3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.166 -8.722 -4.944 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.161 -9.977 -4.232 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.472 -9.258 -4.503 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.300 -9.032 -2.746 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.289 -7.898 -3.697 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.479 -10.584 -6.502 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.776 -11.710 -5.318 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.766 -10.436 -6.041 1.00 0.00 H new ATOM 808 N GLN A 52 1.493 -10.434 -0.445 1.00 0.00 N ATOM 809 CA GLN A 52 0.529 -10.482 0.649 1.00 0.00 C ATOM 810 C GLN A 52 0.931 -9.528 1.769 1.00 0.00 C ATOM 811 O GLN A 52 0.116 -8.738 2.247 1.00 0.00 O ATOM 812 CB GLN A 52 0.414 -11.906 1.193 1.00 0.00 C ATOM 813 CG GLN A 52 0.590 -12.980 0.130 1.00 0.00 C ATOM 814 CD GLN A 52 -0.192 -14.241 0.439 1.00 0.00 C ATOM 815 OE1 GLN A 52 -0.977 -14.281 1.387 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.018 -15.279 -0.362 1.00 0.00 N ATOM 0 H GLN A 52 1.790 -11.348 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.440 -10.170 0.260 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.164 -12.050 1.971 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.562 -12.029 1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.271 -12.586 -0.835 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.648 -13.226 0.039 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.678 -15.201 -1.136 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.481 -16.155 -0.204 1.00 0.00 H new ATOM 825 N VAL A 53 2.191 -9.607 2.185 1.00 0.00 N ATOM 826 CA VAL A 53 2.700 -8.751 3.249 1.00 0.00 C ATOM 827 C VAL A 53 2.651 -7.282 2.844 1.00 0.00 C ATOM 828 O VAL A 53 1.926 -6.487 3.442 1.00 0.00 O ATOM 829 CB VAL A 53 4.148 -9.120 3.622 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.623 -8.291 4.805 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.257 -10.607 3.925 1.00 0.00 C ATOM 0 H VAL A 53 2.878 -10.256 1.801 1.00 0.00 H new ATOM 0 HA VAL A 53 2.058 -8.908 4.115 1.00 0.00 H new ATOM 0 HB VAL A 53 4.792 -8.897 2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.648 -8.566 5.054 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.584 -7.233 4.547 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.978 -8.479 5.664 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.287 -10.850 4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.602 -10.857 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.961 -11.180 3.046 1.00 0.00 H new ATOM 841 N TRP A 54 3.425 -6.929 1.824 1.00 0.00 N ATOM 842 CA TRP A 54 3.468 -5.556 1.337 1.00 0.00 C ATOM 843 C TRP A 54 2.083 -4.920 1.373 1.00 0.00 C ATOM 844 O TRP A 54 1.924 -3.776 1.800 1.00 0.00 O ATOM 845 CB TRP A 54 4.024 -5.514 -0.087 1.00 0.00 C ATOM 846 CG TRP A 54 4.211 -4.123 -0.612 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.362 -3.387 -0.594 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.216 -3.300 -1.231 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.142 -2.157 -1.164 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.834 -2.078 -1.563 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.865 -3.476 -1.538 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.145 -1.041 -2.187 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.182 -2.445 -2.155 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.823 -1.241 -2.476 1.00 0.00 C ATOM 0 H TRP A 54 4.031 -7.575 1.318 1.00 0.00 H new ATOM 0 HA TRP A 54 4.126 -4.986 1.994 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.981 -6.035 -0.111 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.349 -6.057 -0.749 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.306 -3.723 -0.191 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.840 -1.421 -1.273 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.363 -4.401 -1.298 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.637 -0.112 -2.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.136 -2.569 -2.394 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.262 -0.456 -2.961 1.00 0.00 H new ATOM 865 N PHE A 55 1.081 -5.669 0.923 1.00 0.00 N ATOM 866 CA PHE A 55 -0.292 -5.178 0.904 1.00 0.00 C ATOM 867 C PHE A 55 -0.845 -5.052 2.321 1.00 0.00 C ATOM 868 O PHE A 55 -1.511 -4.071 2.652 1.00 0.00 O ATOM 869 CB PHE A 55 -1.179 -6.115 0.080 1.00 0.00 C ATOM 870 CG PHE A 55 -1.236 -5.759 -1.378 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.173 -6.054 -2.218 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.351 -5.130 -1.908 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.223 -5.727 -3.560 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.406 -4.801 -3.249 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.341 -5.101 -4.076 1.00 0.00 C ATOM 0 H PHE A 55 1.194 -6.618 0.567 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.292 -4.190 0.444 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.809 -7.135 0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.189 -6.099 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.703 -6.544 -1.820 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.187 -4.894 -1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.611 -5.961 -4.205 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.280 -4.310 -3.650 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.382 -4.846 -5.125 1.00 0.00 H new ATOM 885 N SER A 56 -0.562 -6.050 3.151 1.00 0.00 N ATOM 886 CA SER A 56 -1.033 -6.053 4.531 1.00 0.00 C ATOM 887 C SER A 56 -0.668 -4.749 5.232 1.00 0.00 C ATOM 888 O SER A 56 -1.524 -4.084 5.815 1.00 0.00 O ATOM 889 CB SER A 56 -0.438 -7.239 5.292 1.00 0.00 C ATOM 890 OG SER A 56 -1.223 -7.561 6.428 1.00 0.00 O ATOM 0 H SER A 56 -0.009 -6.867 2.892 1.00 0.00 H new ATOM 0 HA SER A 56 -2.119 -6.146 4.519 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.375 -8.104 4.632 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.579 -7.002 5.604 1.00 0.00 H new ATOM 0 HG SER A 56 -0.823 -8.323 6.897 1.00 0.00 H new ATOM 896 N ASN A 57 0.610 -4.389 5.172 1.00 0.00 N ATOM 897 CA ASN A 57 1.090 -3.164 5.802 1.00 0.00 C ATOM 898 C ASN A 57 0.423 -1.938 5.185 1.00 0.00 C ATOM 899 O ASN A 57 0.068 -0.993 5.889 1.00 0.00 O ATOM 900 CB ASN A 57 2.610 -3.056 5.663 1.00 0.00 C ATOM 901 CG ASN A 57 3.345 -3.866 6.714 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.782 -3.331 7.733 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.484 -5.164 6.469 1.00 0.00 N ATOM 0 H ASN A 57 1.332 -4.928 4.694 1.00 0.00 H new ATOM 0 HA ASN A 57 0.831 -3.203 6.860 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.907 -3.398 4.671 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.906 -2.010 5.741 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.969 -5.760 7.139 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.105 -5.564 5.611 1.00 0.00 H new ATOM 910 N ARG A 58 0.257 -1.962 3.868 1.00 0.00 N ATOM 911 CA ARG A 58 -0.366 -0.853 3.155 1.00 0.00 C ATOM 912 C ARG A 58 -1.746 -0.545 3.730 1.00 0.00 C ATOM 913 O ARG A 58 -2.030 0.591 4.110 1.00 0.00 O ATOM 914 CB ARG A 58 -0.483 -1.177 1.664 1.00 0.00 C ATOM 915 CG ARG A 58 0.809 -0.969 0.893 1.00 0.00 C ATOM 916 CD ARG A 58 1.052 0.502 0.600 1.00 0.00 C ATOM 917 NE ARG A 58 2.433 0.760 0.198 1.00 0.00 N ATOM 918 CZ ARG A 58 3.451 0.796 1.052 1.00 0.00 C ATOM 919 NH1 ARG A 58 3.244 0.592 2.346 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.679 1.036 0.611 1.00 0.00 N ATOM 0 H ARG A 58 0.545 -2.738 3.272 1.00 0.00 H new ATOM 0 HA ARG A 58 0.266 0.027 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.802 -2.213 1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.262 -0.554 1.225 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.645 -1.370 1.467 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.769 -1.526 -0.043 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.377 0.830 -0.190 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.816 1.092 1.486 1.00 0.00 H new ATOM 0 HE ARG A 58 2.626 0.921 -0.791 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.301 0.407 2.689 1.00 0.00 H new ATOM 0 HH12 ARG A 58 4.027 0.620 2.998 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.842 1.193 -0.384 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.460 1.064 1.267 1.00 0.00 H new