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= -0.333 USER MOD Single : A 16 GLN : amide:sc= -2.81 X(o=-2.8,f=-2.9) USER MOD Single : A 18 GLN : amide:sc= -1.47 K(o=-1.5,f=-2.3) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00476 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -1.21 F(o=-2.3,f=-1.2) 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= -0.714 X(o=-0.71,f=-0.99) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.157 -2.805 -3.849 1.00 0.00 N ATOM 191 CA THR A 15 12.786 -1.813 -4.712 1.00 0.00 C ATOM 192 C THR A 15 11.742 -0.982 -5.447 1.00 0.00 C ATOM 193 O THR A 15 10.627 -1.444 -5.690 1.00 0.00 O ATOM 194 CB THR A 15 13.718 -2.476 -5.744 1.00 0.00 C ATOM 195 OG1 THR A 15 12.955 -3.288 -6.643 1.00 0.00 O ATOM 196 CG2 THR A 15 14.771 -3.329 -5.053 1.00 0.00 C ATOM 0 HA THR A 15 13.376 -1.162 -4.067 1.00 0.00 H new ATOM 0 HB THR A 15 14.221 -1.688 -6.304 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.555 -3.705 -7.297 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.417 -3.787 -5.802 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.369 -2.703 -4.391 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.282 -4.109 -4.470 1.00 0.00 H new ATOM 204 N GLN A 16 12.110 0.245 -5.800 1.00 0.00 N ATOM 205 CA GLN A 16 11.203 1.140 -6.510 1.00 0.00 C ATOM 206 C GLN A 16 10.571 0.438 -7.707 1.00 0.00 C ATOM 207 O GLN A 16 9.400 0.654 -8.018 1.00 0.00 O ATOM 208 CB GLN A 16 11.948 2.393 -6.972 1.00 0.00 C ATOM 209 CG GLN A 16 11.030 3.494 -7.480 1.00 0.00 C ATOM 210 CD GLN A 16 10.457 3.191 -8.851 1.00 0.00 C ATOM 211 OE1 GLN A 16 11.133 2.617 -9.705 1.00 0.00 O ATOM 212 NE2 GLN A 16 9.205 3.575 -9.068 1.00 0.00 N ATOM 0 H GLN A 16 13.029 0.642 -5.606 1.00 0.00 H new ATOM 0 HA GLN A 16 10.408 1.431 -5.823 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.541 2.779 -6.143 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.646 2.120 -7.763 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.213 3.636 -6.772 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.583 4.433 -7.521 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.682 4.048 -8.331 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.766 3.397 -9.972 1.00 0.00 H new ATOM 221 N GLU A 17 11.355 -0.402 -8.377 1.00 0.00 N ATOM 222 CA GLU A 17 10.871 -1.134 -9.541 1.00 0.00 C ATOM 223 C GLU A 17 9.693 -2.029 -9.169 1.00 0.00 C ATOM 224 O GLU A 17 8.830 -2.311 -10.000 1.00 0.00 O ATOM 225 CB GLU A 17 11.997 -1.977 -10.144 1.00 0.00 C ATOM 226 CG GLU A 17 12.843 -1.227 -11.159 1.00 0.00 C ATOM 227 CD GLU A 17 13.834 -2.128 -11.871 1.00 0.00 C ATOM 228 OE1 GLU A 17 13.417 -2.857 -12.794 1.00 0.00 O ATOM 229 OE2 GLU A 17 15.028 -2.102 -11.503 1.00 0.00 O ATOM 0 H GLU A 17 12.327 -0.592 -8.133 1.00 0.00 H new ATOM 0 HA GLU A 17 10.534 -0.409 -10.281 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.641 -2.335 -9.341 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.565 -2.856 -10.622 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.190 -0.758 -11.895 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.383 -0.425 -10.655 1.00 0.00 H new ATOM 236 N GLN A 18 9.664 -2.471 -7.917 1.00 0.00 N ATOM 237 CA GLN A 18 8.592 -3.335 -7.436 1.00 0.00 C ATOM 238 C GLN A 18 7.463 -2.512 -6.824 1.00 0.00 C ATOM 239 O GLN A 18 6.289 -2.735 -7.120 1.00 0.00 O ATOM 240 CB GLN A 18 9.133 -4.328 -6.406 1.00 0.00 C ATOM 241 CG GLN A 18 10.262 -5.198 -6.933 1.00 0.00 C ATOM 242 CD GLN A 18 10.822 -6.131 -5.877 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.808 -5.819 -4.686 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.320 -7.284 -6.309 1.00 0.00 N ATOM 0 H GLN A 18 10.370 -2.245 -7.217 1.00 0.00 H new ATOM 0 HA GLN A 18 8.194 -3.887 -8.287 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.487 -3.778 -5.534 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.318 -4.969 -6.069 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.899 -5.786 -7.776 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.062 -4.560 -7.310 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.311 -7.502 -7.305 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.711 -7.952 -5.644 1.00 0.00 H new ATOM 253 N ILE A 19 7.827 -1.563 -5.969 1.00 0.00 N ATOM 254 CA ILE A 19 6.844 -0.706 -5.316 1.00 0.00 C ATOM 255 C ILE A 19 5.927 -0.044 -6.338 1.00 0.00 C ATOM 256 O ILE A 19 4.738 0.150 -6.085 1.00 0.00 O ATOM 257 CB ILE A 19 7.523 0.385 -4.469 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.406 -0.249 -3.392 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.478 1.292 -3.836 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.010 0.755 -2.436 1.00 0.00 C ATOM 0 H ILE A 19 8.795 -1.368 -5.712 1.00 0.00 H new ATOM 0 HA ILE A 19 6.252 -1.346 -4.662 1.00 0.00 H new ATOM 0 HB ILE A 19 8.154 0.989 -5.121 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.814 -0.967 -2.825 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.208 -0.807 -3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.974 2.058 -3.240 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.887 1.767 -4.619 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.824 0.701 -3.195 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.623 0.234 -1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.630 1.459 -2.991 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.213 1.297 -1.926 1.00 0.00 H new ATOM 272 N GLU A 20 6.487 0.299 -7.493 1.00 0.00 N ATOM 273 CA GLU A 20 5.719 0.939 -8.555 1.00 0.00 C ATOM 274 C GLU A 20 4.612 0.016 -9.058 1.00 0.00 C ATOM 275 O GLU A 20 3.478 0.446 -9.267 1.00 0.00 O ATOM 276 CB GLU A 20 6.636 1.332 -9.714 1.00 0.00 C ATOM 277 CG GLU A 20 7.406 0.162 -10.305 1.00 0.00 C ATOM 278 CD GLU A 20 8.321 0.579 -11.440 1.00 0.00 C ATOM 279 OE1 GLU A 20 8.975 1.636 -11.317 1.00 0.00 O ATOM 280 OE2 GLU A 20 8.383 -0.152 -12.450 1.00 0.00 O ATOM 0 H GLU A 20 7.470 0.145 -7.718 1.00 0.00 H new ATOM 0 HA GLU A 20 5.260 1.838 -8.144 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.038 1.796 -10.498 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.344 2.084 -9.367 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.998 -0.311 -9.522 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.701 -0.586 -10.668 1.00 0.00 H new ATOM 287 N ALA A 21 4.951 -1.254 -9.249 1.00 0.00 N ATOM 288 CA ALA A 21 3.988 -2.239 -9.726 1.00 0.00 C ATOM 289 C ALA A 21 3.073 -2.704 -8.598 1.00 0.00 C ATOM 290 O ALA A 21 1.923 -3.077 -8.831 1.00 0.00 O ATOM 291 CB ALA A 21 4.709 -3.427 -10.346 1.00 0.00 C ATOM 0 H ALA A 21 5.886 -1.626 -9.081 1.00 0.00 H new ATOM 0 HA ALA A 21 3.370 -1.765 -10.489 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.977 -4.154 -10.698 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.315 -3.087 -11.186 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.353 -3.892 -9.599 1.00 0.00 H new ATOM 297 N LEU A 22 3.592 -2.679 -7.375 1.00 0.00 N ATOM 298 CA LEU A 22 2.822 -3.098 -6.210 1.00 0.00 C ATOM 299 C LEU A 22 1.805 -2.031 -5.815 1.00 0.00 C ATOM 300 O LEU A 22 0.782 -2.332 -5.202 1.00 0.00 O ATOM 301 CB LEU A 22 3.756 -3.388 -5.034 1.00 0.00 C ATOM 302 CG LEU A 22 4.452 -4.749 -5.049 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.755 -4.691 -4.267 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.536 -5.824 -4.483 1.00 0.00 C ATOM 0 H LEU A 22 4.542 -2.373 -7.165 1.00 0.00 H new ATOM 0 HA LEU A 22 2.282 -4.008 -6.471 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.521 -2.612 -5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.182 -3.306 -4.111 1.00 0.00 H new ATOM 0 HG LEU A 22 4.683 -5.005 -6.083 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.236 -5.669 -4.289 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.417 -3.951 -4.717 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.547 -4.412 -3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.049 -6.786 -4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.272 -5.573 -3.455 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.630 -5.884 -5.086 1.00 0.00 H new ATOM 316 N GLU A 23 2.095 -0.785 -6.174 1.00 0.00 N ATOM 317 CA GLU A 23 1.205 0.327 -5.859 1.00 0.00 C ATOM 318 C GLU A 23 0.067 0.417 -6.871 1.00 0.00 C ATOM 319 O GLU A 23 -1.082 0.675 -6.511 1.00 0.00 O ATOM 320 CB GLU A 23 1.986 1.643 -5.834 1.00 0.00 C ATOM 321 CG GLU A 23 2.580 1.971 -4.474 1.00 0.00 C ATOM 322 CD GLU A 23 2.712 3.465 -4.241 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.746 4.038 -4.642 1.00 0.00 O ATOM 324 OE2 GLU A 23 1.781 4.059 -3.657 1.00 0.00 O ATOM 0 H GLU A 23 2.938 -0.520 -6.683 1.00 0.00 H new ATOM 0 HA GLU A 23 0.777 0.148 -4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.789 1.594 -6.570 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.325 2.454 -6.138 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.953 1.539 -3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.562 1.505 -4.388 1.00 0.00 H new ATOM 331 N LYS A 24 0.395 0.205 -8.141 1.00 0.00 N ATOM 332 CA LYS A 24 -0.598 0.261 -9.208 1.00 0.00 C ATOM 333 C LYS A 24 -1.694 -0.776 -8.987 1.00 0.00 C ATOM 334 O LYS A 24 -2.868 -0.516 -9.246 1.00 0.00 O ATOM 335 CB LYS A 24 0.070 0.031 -10.566 1.00 0.00 C ATOM 336 CG LYS A 24 -0.651 0.705 -11.720 1.00 0.00 C ATOM 337 CD LYS A 24 0.146 0.607 -13.010 1.00 0.00 C ATOM 338 CE LYS A 24 -0.729 0.867 -14.227 1.00 0.00 C ATOM 339 NZ LYS A 24 0.051 1.445 -15.356 1.00 0.00 N ATOM 0 H LYS A 24 1.341 -0.007 -8.457 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.052 1.252 -9.196 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.095 0.399 -10.524 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.124 -1.041 -10.758 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.628 0.243 -11.859 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.826 1.753 -11.478 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.965 1.326 -12.989 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.594 -0.384 -13.088 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.194 -0.066 -14.546 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.535 1.548 -13.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.580 1.608 -16.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.474 2.348 -15.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.805 0.784 -15.632 1.00 0.00 H new ATOM 353 N GLU A 25 -1.302 -1.951 -8.502 1.00 0.00 N ATOM 354 CA GLU A 25 -2.252 -3.026 -8.246 1.00 0.00 C ATOM 355 C GLU A 25 -3.149 -2.688 -7.058 1.00 0.00 C ATOM 356 O GLU A 25 -4.295 -3.130 -6.985 1.00 0.00 O ATOM 357 CB GLU A 25 -1.512 -4.339 -7.984 1.00 0.00 C ATOM 358 CG GLU A 25 -2.436 -5.516 -7.718 1.00 0.00 C ATOM 359 CD GLU A 25 -3.469 -5.705 -8.813 1.00 0.00 C ATOM 360 OE1 GLU A 25 -3.174 -5.357 -9.975 1.00 0.00 O ATOM 361 OE2 GLU A 25 -4.574 -6.202 -8.506 1.00 0.00 O ATOM 0 H GLU A 25 -0.334 -2.181 -8.279 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.878 -3.141 -9.131 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.882 -4.569 -8.844 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.849 -4.208 -7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.842 -6.425 -7.623 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.945 -5.366 -6.766 1.00 0.00 H new ATOM 368 N PHE A 26 -2.616 -1.902 -6.128 1.00 0.00 N ATOM 369 CA PHE A 26 -3.365 -1.504 -4.942 1.00 0.00 C ATOM 370 C PHE A 26 -4.383 -0.419 -5.278 1.00 0.00 C ATOM 371 O PHE A 26 -5.507 -0.431 -4.778 1.00 0.00 O ATOM 372 CB PHE A 26 -2.412 -1.006 -3.853 1.00 0.00 C ATOM 373 CG PHE A 26 -3.080 -0.785 -2.526 1.00 0.00 C ATOM 374 CD1 PHE A 26 -4.057 0.186 -2.380 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.730 -1.551 -1.424 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.674 0.391 -1.160 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.345 -1.350 -0.203 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.316 -0.378 -0.070 1.00 0.00 C ATOM 0 H PHE A 26 -1.668 -1.528 -6.173 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.902 -2.378 -4.573 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.606 -1.729 -3.729 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.955 -0.072 -4.181 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.340 0.790 -3.229 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.970 -2.312 -1.521 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.435 1.151 -1.059 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.066 -1.954 0.648 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.795 -0.219 0.885 1.00 0.00 H new ATOM 388 N GLU A 27 -3.979 0.518 -6.131 1.00 0.00 N ATOM 389 CA GLU A 27 -4.855 1.612 -6.534 1.00 0.00 C ATOM 390 C GLU A 27 -6.148 1.076 -7.143 1.00 0.00 C ATOM 391 O GLU A 27 -7.199 1.710 -7.049 1.00 0.00 O ATOM 392 CB GLU A 27 -4.144 2.521 -7.538 1.00 0.00 C ATOM 393 CG GLU A 27 -2.989 3.306 -6.938 1.00 0.00 C ATOM 394 CD GLU A 27 -2.562 4.472 -7.807 1.00 0.00 C ATOM 395 OE1 GLU A 27 -3.440 5.256 -8.224 1.00 0.00 O ATOM 396 OE2 GLU A 27 -1.348 4.601 -8.071 1.00 0.00 O ATOM 0 H GLU A 27 -3.052 0.541 -6.556 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.104 2.191 -5.645 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.770 1.914 -8.363 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.867 3.220 -7.958 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.279 3.677 -5.955 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.140 2.639 -6.789 1.00 0.00 H new ATOM 403 N ARG A 28 -6.061 -0.093 -7.768 1.00 0.00 N ATOM 404 CA ARG A 28 -7.222 -0.713 -8.394 1.00 0.00 C ATOM 405 C ARG A 28 -7.956 -1.616 -7.406 1.00 0.00 C ATOM 406 O ARG A 28 -9.181 -1.564 -7.291 1.00 0.00 O ATOM 407 CB ARG A 28 -6.797 -1.520 -9.622 1.00 0.00 C ATOM 408 CG ARG A 28 -7.896 -1.674 -10.660 1.00 0.00 C ATOM 409 CD ARG A 28 -7.377 -2.337 -11.927 1.00 0.00 C ATOM 410 NE ARG A 28 -7.117 -3.761 -11.732 1.00 0.00 N ATOM 411 CZ ARG A 28 -6.968 -4.623 -12.730 1.00 0.00 C ATOM 412 NH1 ARG A 28 -7.051 -4.209 -13.987 1.00 0.00 N ATOM 413 NH2 ARG A 28 -6.734 -5.905 -12.473 1.00 0.00 N ATOM 0 H ARG A 28 -5.198 -0.630 -7.854 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.901 0.080 -8.707 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.937 -1.036 -10.085 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.471 -2.509 -9.301 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.710 -2.268 -10.244 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.308 -0.695 -10.903 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.105 -2.208 -12.728 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.460 -1.841 -12.246 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.046 -4.112 -10.777 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.230 -3.225 -14.189 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.936 -4.874 -14.752 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.669 -6.228 -11.508 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.620 -6.566 -13.241 1.00 0.00 H new ATOM 427 N THR A 29 -7.197 -2.446 -6.695 1.00 0.00 N ATOM 428 CA THR A 29 -7.774 -3.361 -5.720 1.00 0.00 C ATOM 429 C THR A 29 -6.863 -3.515 -4.506 1.00 0.00 C ATOM 430 O THR A 29 -5.675 -3.806 -4.642 1.00 0.00 O ATOM 431 CB THR A 29 -8.029 -4.750 -6.335 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.599 -5.623 -5.353 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.738 -5.351 -6.868 1.00 0.00 C ATOM 0 H THR A 29 -6.182 -2.502 -6.777 1.00 0.00 H new ATOM 0 HA THR A 29 -8.725 -2.931 -5.406 1.00 0.00 H new ATOM 0 HB THR A 29 -8.726 -4.634 -7.165 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.760 -6.504 -5.752 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.943 -6.332 -7.297 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.323 -4.698 -7.636 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.021 -5.454 -6.053 1.00 0.00 H new ATOM 441 N HIS A 30 -7.429 -3.318 -3.319 1.00 0.00 N ATOM 442 CA HIS A 30 -6.668 -3.438 -2.081 1.00 0.00 C ATOM 443 C HIS A 30 -6.454 -4.903 -1.713 1.00 0.00 C ATOM 444 O HIS A 30 -5.648 -5.222 -0.839 1.00 0.00 O ATOM 445 CB HIS A 30 -7.390 -2.714 -0.943 1.00 0.00 C ATOM 446 CG HIS A 30 -7.604 -1.255 -1.203 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.414 -0.517 -2.321 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -8.070 -0.381 -0.243 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.765 0.776 -2.021 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -8.158 0.832 -0.761 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.411 -3.075 -3.189 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.693 -2.976 -2.236 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.356 -3.190 -0.775 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.813 -2.831 -0.025 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.073 -0.858 -3.220 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.323 -0.646 0.773 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.726 1.612 -2.704 1.00 0.00 H new ATOM 459 N TYR A 31 -7.182 -5.788 -2.384 1.00 0.00 N ATOM 460 CA TYR A 31 -7.074 -7.219 -2.126 1.00 0.00 C ATOM 461 C TYR A 31 -6.918 -7.997 -3.429 1.00 0.00 C ATOM 462 O TYR A 31 -7.874 -8.561 -3.963 1.00 0.00 O ATOM 463 CB TYR A 31 -8.305 -7.716 -1.366 1.00 0.00 C ATOM 464 CG TYR A 31 -8.642 -6.884 -0.149 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.720 -6.715 0.878 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.881 -6.268 -0.025 1.00 0.00 C ATOM 467 CE1 TYR A 31 -8.024 -5.957 1.992 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.192 -5.507 1.086 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.260 -5.355 2.091 1.00 0.00 C ATOM 470 OH TYR A 31 -9.567 -4.598 3.198 1.00 0.00 O ATOM 0 H TYR A 31 -7.853 -5.540 -3.111 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.187 -7.386 -1.516 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.161 -7.721 -2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.138 -8.747 -1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.750 -7.184 0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.613 -6.386 -0.810 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.297 -5.837 2.781 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.160 -5.034 1.167 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.477 -4.244 3.110 1.00 0.00 H new ATOM 480 N PRO A 32 -5.685 -8.032 -3.952 1.00 0.00 N ATOM 481 CA PRO A 32 -5.372 -8.738 -5.198 1.00 0.00 C ATOM 482 C PRO A 32 -5.452 -10.253 -5.041 1.00 0.00 C ATOM 483 O PRO A 32 -4.518 -10.885 -4.546 1.00 0.00 O ATOM 484 CB PRO A 32 -3.935 -8.307 -5.500 1.00 0.00 C ATOM 485 CG PRO A 32 -3.361 -7.948 -4.174 1.00 0.00 C ATOM 486 CD PRO A 32 -4.498 -7.382 -3.369 1.00 0.00 C ATOM 0 HA PRO A 32 -6.079 -8.496 -5.992 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.371 -9.112 -5.971 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.912 -7.459 -6.184 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.934 -8.823 -3.684 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.558 -7.219 -4.281 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.394 -7.612 -2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.551 -6.297 -3.456 1.00 0.00 H new ATOM 494 N ASP A 33 -6.572 -10.829 -5.464 1.00 0.00 N ATOM 495 CA ASP A 33 -6.773 -12.270 -5.372 1.00 0.00 C ATOM 496 C ASP A 33 -5.567 -13.023 -5.923 1.00 0.00 C ATOM 497 O ASP A 33 -4.625 -12.419 -6.435 1.00 0.00 O ATOM 498 CB ASP A 33 -8.037 -12.680 -6.130 1.00 0.00 C ATOM 499 CG ASP A 33 -9.288 -12.045 -5.555 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.596 -12.304 -4.372 1.00 0.00 O ATOM 501 OD2 ASP A 33 -9.959 -11.289 -6.287 1.00 0.00 O ATOM 0 H ASP A 33 -7.355 -10.320 -5.874 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.890 -12.529 -4.320 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.937 -12.396 -7.178 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.138 -13.765 -6.102 1.00 0.00 H new ATOM 506 N VAL A 34 -5.603 -14.348 -5.814 1.00 0.00 N ATOM 507 CA VAL A 34 -4.512 -15.185 -6.302 1.00 0.00 C ATOM 508 C VAL A 34 -4.196 -14.879 -7.762 1.00 0.00 C ATOM 509 O VAL A 34 -3.034 -14.873 -8.168 1.00 0.00 O ATOM 510 CB VAL A 34 -4.849 -16.681 -6.164 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.122 -17.016 -6.927 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.687 -17.535 -6.648 1.00 0.00 C ATOM 0 H VAL A 34 -6.375 -14.864 -5.393 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.640 -14.958 -5.689 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.018 -16.901 -5.110 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.343 -18.078 -6.817 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.950 -16.430 -6.529 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.986 -16.781 -7.983 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.942 -18.590 -6.543 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.484 -17.313 -7.696 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.801 -17.315 -6.052 1.00 0.00 H new ATOM 522 N PHE A 35 -5.238 -14.624 -8.546 1.00 0.00 N ATOM 523 CA PHE A 35 -5.072 -14.318 -9.962 1.00 0.00 C ATOM 524 C PHE A 35 -4.280 -13.027 -10.150 1.00 0.00 C ATOM 525 O PHE A 35 -3.684 -12.799 -11.202 1.00 0.00 O ATOM 526 CB PHE A 35 -6.436 -14.196 -10.643 1.00 0.00 C ATOM 527 CG PHE A 35 -6.979 -15.507 -11.136 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.246 -16.290 -12.013 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.223 -15.956 -10.721 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.744 -17.496 -12.469 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.725 -17.163 -11.172 1.00 0.00 C ATOM 532 CZ PHE A 35 -7.985 -17.933 -12.048 1.00 0.00 C ATOM 0 H PHE A 35 -6.206 -14.623 -8.225 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.516 -15.135 -10.422 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.146 -13.759 -9.941 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.353 -13.507 -11.483 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.274 -15.954 -12.344 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.807 -15.357 -10.038 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.163 -18.096 -13.154 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.695 -17.503 -10.840 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.376 -18.875 -12.403 1.00 0.00 H new ATOM 542 N ALA A 36 -4.280 -12.185 -9.121 1.00 0.00 N ATOM 543 CA ALA A 36 -3.561 -10.918 -9.171 1.00 0.00 C ATOM 544 C ALA A 36 -2.153 -11.063 -8.605 1.00 0.00 C ATOM 545 O ALA A 36 -1.179 -10.626 -9.220 1.00 0.00 O ATOM 546 CB ALA A 36 -4.329 -9.846 -8.412 1.00 0.00 C ATOM 0 H ALA A 36 -4.770 -12.358 -8.243 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.475 -10.618 -10.215 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.781 -8.905 -8.457 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.313 -9.715 -8.863 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.444 -10.149 -7.371 1.00 0.00 H new ATOM 552 N ARG A 37 -2.051 -11.679 -7.432 1.00 0.00 N ATOM 553 CA ARG A 37 -0.762 -11.879 -6.784 1.00 0.00 C ATOM 554 C ARG A 37 0.164 -12.717 -7.660 1.00 0.00 C ATOM 555 O ARG A 37 1.369 -12.475 -7.717 1.00 0.00 O ATOM 556 CB ARG A 37 -0.950 -12.559 -5.427 1.00 0.00 C ATOM 557 CG ARG A 37 -1.320 -11.597 -4.309 1.00 0.00 C ATOM 558 CD ARG A 37 -0.804 -12.082 -2.964 1.00 0.00 C ATOM 559 NE ARG A 37 -1.558 -13.231 -2.469 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.768 -13.137 -1.926 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.356 -11.955 -1.810 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.390 -14.228 -1.500 1.00 0.00 N ATOM 0 H ARG A 37 -2.847 -12.048 -6.911 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.304 -10.901 -6.633 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.728 -13.317 -5.515 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.029 -13.077 -5.159 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.908 -10.611 -4.524 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.404 -11.487 -4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.248 -12.351 -3.055 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.863 -11.270 -2.239 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.133 -14.155 -2.544 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.880 -11.114 -2.138 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.284 -11.886 -1.393 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.940 -15.139 -1.589 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.318 -14.156 -1.083 1.00 0.00 H new ATOM 576 N GLU A 38 -0.409 -13.705 -8.343 1.00 0.00 N ATOM 577 CA GLU A 38 0.365 -14.579 -9.216 1.00 0.00 C ATOM 578 C GLU A 38 0.933 -13.801 -10.400 1.00 0.00 C ATOM 579 O GLU A 38 2.144 -13.789 -10.624 1.00 0.00 O ATOM 580 CB GLU A 38 -0.503 -15.733 -9.719 1.00 0.00 C ATOM 581 CG GLU A 38 -0.712 -16.831 -8.691 1.00 0.00 C ATOM 582 CD GLU A 38 -0.980 -18.182 -9.325 1.00 0.00 C ATOM 583 OE1 GLU A 38 -0.370 -18.477 -10.373 1.00 0.00 O ATOM 584 OE2 GLU A 38 -1.801 -18.945 -8.773 1.00 0.00 O ATOM 0 H GLU A 38 -1.406 -13.919 -8.308 1.00 0.00 H new ATOM 0 HA GLU A 38 1.195 -14.984 -8.638 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.474 -15.341 -10.022 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.042 -16.163 -10.608 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.171 -16.901 -8.056 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.549 -16.564 -8.046 1.00 0.00 H new ATOM 591 N ARG A 39 0.051 -13.155 -11.153 1.00 0.00 N ATOM 592 CA ARG A 39 0.462 -12.376 -12.315 1.00 0.00 C ATOM 593 C ARG A 39 1.506 -11.333 -11.928 1.00 0.00 C ATOM 594 O ARG A 39 2.491 -11.131 -12.638 1.00 0.00 O ATOM 595 CB ARG A 39 -0.748 -11.691 -12.952 1.00 0.00 C ATOM 596 CG ARG A 39 -1.497 -12.572 -13.938 1.00 0.00 C ATOM 597 CD ARG A 39 -2.609 -11.804 -14.637 1.00 0.00 C ATOM 598 NE ARG A 39 -3.598 -12.697 -15.236 1.00 0.00 N ATOM 599 CZ ARG A 39 -4.483 -12.308 -16.146 1.00 0.00 C ATOM 600 NH1 ARG A 39 -4.503 -11.048 -16.561 1.00 0.00 N ATOM 601 NH2 ARG A 39 -5.351 -13.179 -16.645 1.00 0.00 N ATOM 0 H ARG A 39 -0.954 -13.155 -10.980 1.00 0.00 H new ATOM 0 HA ARG A 39 0.906 -13.058 -13.040 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.433 -11.377 -12.165 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.416 -10.788 -13.464 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.801 -12.963 -14.680 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.919 -13.430 -13.414 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.101 -11.146 -13.921 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.179 -11.168 -15.411 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.609 -13.673 -14.939 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.837 -10.375 -16.181 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.184 -10.752 -17.260 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.339 -14.149 -16.329 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.030 -12.879 -17.344 1.00 0.00 H new ATOM 615 N LEU A 40 1.283 -10.671 -10.798 1.00 0.00 N ATOM 616 CA LEU A 40 2.203 -9.647 -10.315 1.00 0.00 C ATOM 617 C LEU A 40 3.510 -10.272 -9.838 1.00 0.00 C ATOM 618 O LEU A 40 4.590 -9.724 -10.060 1.00 0.00 O ATOM 619 CB LEU A 40 1.561 -8.850 -9.180 1.00 0.00 C ATOM 620 CG LEU A 40 2.057 -7.414 -9.003 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.221 -6.454 -9.836 1.00 0.00 C ATOM 622 CD2 LEU A 40 2.026 -7.017 -7.535 1.00 0.00 C ATOM 0 H LEU A 40 0.472 -10.825 -10.199 1.00 0.00 H new ATOM 0 HA LEU A 40 2.424 -8.973 -11.142 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.484 -8.823 -9.346 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.726 -9.388 -8.246 1.00 0.00 H new ATOM 0 HG LEU A 40 3.088 -7.360 -9.351 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.588 -5.437 -9.697 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.295 -6.726 -10.889 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.179 -6.510 -9.519 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.382 -5.992 -7.428 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.005 -7.087 -7.161 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.669 -7.686 -6.963 1.00 0.00 H new ATOM 634 N ALA A 41 3.405 -11.423 -9.181 1.00 0.00 N ATOM 635 CA ALA A 41 4.578 -12.124 -8.675 1.00 0.00 C ATOM 636 C ALA A 41 5.667 -12.211 -9.740 1.00 0.00 C ATOM 637 O ALA A 41 6.855 -12.112 -9.436 1.00 0.00 O ATOM 638 CB ALA A 41 4.195 -13.516 -8.194 1.00 0.00 C ATOM 0 H ALA A 41 2.519 -11.889 -8.987 1.00 0.00 H new ATOM 0 HA ALA A 41 4.974 -11.557 -7.833 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.081 -14.028 -7.819 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.457 -13.435 -7.396 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.772 -14.084 -9.023 1.00 0.00 H new ATOM 644 N ALA A 42 5.252 -12.399 -10.988 1.00 0.00 N ATOM 645 CA ALA A 42 6.192 -12.499 -12.099 1.00 0.00 C ATOM 646 C ALA A 42 6.444 -11.133 -12.729 1.00 0.00 C ATOM 647 O ALA A 42 7.410 -10.947 -13.469 1.00 0.00 O ATOM 648 CB ALA A 42 5.675 -13.478 -13.142 1.00 0.00 C ATOM 0 H ALA A 42 4.272 -12.485 -11.256 1.00 0.00 H new ATOM 0 HA ALA A 42 7.140 -12.870 -11.709 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.387 -13.542 -13.965 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.554 -14.462 -12.689 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.713 -13.132 -13.520 1.00 0.00 H new ATOM 654 N LYS A 43 5.567 -10.180 -12.433 1.00 0.00 N ATOM 655 CA LYS A 43 5.694 -8.830 -12.971 1.00 0.00 C ATOM 656 C LYS A 43 6.799 -8.060 -12.255 1.00 0.00 C ATOM 657 O LYS A 43 7.537 -7.294 -12.876 1.00 0.00 O ATOM 658 CB LYS A 43 4.366 -8.079 -12.836 1.00 0.00 C ATOM 659 CG LYS A 43 4.398 -6.678 -13.423 1.00 0.00 C ATOM 660 CD LYS A 43 3.026 -6.249 -13.916 1.00 0.00 C ATOM 661 CE LYS A 43 2.150 -5.765 -12.771 1.00 0.00 C ATOM 662 NZ LYS A 43 1.102 -4.815 -13.237 1.00 0.00 N ATOM 0 H LYS A 43 4.761 -10.317 -11.824 1.00 0.00 H new ATOM 0 HA LYS A 43 5.956 -8.909 -14.026 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.582 -8.653 -13.329 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.099 -8.016 -11.781 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.751 -5.975 -12.669 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.109 -6.644 -14.248 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.135 -5.454 -14.653 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.541 -7.086 -14.419 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.676 -6.621 -12.290 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.771 -5.280 -12.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.526 -4.509 -12.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.554 -3.986 -13.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.493 -5.286 -13.936 1.00 0.00 H new ATOM 676 N ILE A 44 6.909 -8.270 -10.948 1.00 0.00 N ATOM 677 CA ILE A 44 7.928 -7.599 -10.150 1.00 0.00 C ATOM 678 C ILE A 44 8.963 -8.590 -9.631 1.00 0.00 C ATOM 679 O ILE A 44 9.870 -8.223 -8.884 1.00 0.00 O ATOM 680 CB ILE A 44 7.304 -6.852 -8.955 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.245 -7.724 -8.278 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.699 -5.533 -9.411 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.519 -7.026 -7.148 1.00 0.00 C ATOM 0 H ILE A 44 6.305 -8.899 -10.419 1.00 0.00 H new ATOM 0 HA ILE A 44 8.417 -6.878 -10.805 1.00 0.00 H new ATOM 0 HB ILE A 44 8.089 -6.637 -8.230 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.517 -8.043 -9.024 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.721 -8.625 -7.891 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.263 -5.018 -8.555 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.476 -4.909 -9.852 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.924 -5.725 -10.153 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.783 -7.704 -6.715 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.236 -6.731 -6.382 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.014 -6.140 -7.532 1.00 0.00 H new ATOM 695 N ASP A 45 8.823 -9.848 -10.034 1.00 0.00 N ATOM 696 CA ASP A 45 9.749 -10.894 -9.613 1.00 0.00 C ATOM 697 C ASP A 45 9.730 -11.056 -8.097 1.00 0.00 C ATOM 698 O ASP A 45 10.778 -11.065 -7.450 1.00 0.00 O ATOM 699 CB ASP A 45 11.166 -10.571 -10.087 1.00 0.00 C ATOM 700 CG ASP A 45 12.003 -11.817 -10.298 1.00 0.00 C ATOM 701 OD1 ASP A 45 11.905 -12.422 -11.388 1.00 0.00 O ATOM 702 OD2 ASP A 45 12.757 -12.188 -9.376 1.00 0.00 O ATOM 0 H ASP A 45 8.077 -10.169 -10.652 1.00 0.00 H new ATOM 0 HA ASP A 45 9.429 -11.833 -10.065 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.115 -10.009 -11.019 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.654 -9.929 -9.354 1.00 0.00 H new ATOM 707 N LEU A 46 8.534 -11.183 -7.534 1.00 0.00 N ATOM 708 CA LEU A 46 8.379 -11.344 -6.093 1.00 0.00 C ATOM 709 C LEU A 46 7.507 -12.554 -5.770 1.00 0.00 C ATOM 710 O LEU A 46 6.616 -12.928 -6.533 1.00 0.00 O ATOM 711 CB LEU A 46 7.766 -10.082 -5.481 1.00 0.00 C ATOM 712 CG LEU A 46 8.749 -8.972 -5.109 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.007 -7.679 -4.814 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.596 -9.387 -3.914 1.00 0.00 C ATOM 0 H LEU A 46 7.657 -11.178 -8.054 1.00 0.00 H new ATOM 0 HA LEU A 46 9.367 -11.506 -5.663 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.040 -9.676 -6.186 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.215 -10.368 -4.585 1.00 0.00 H new ATOM 0 HG LEU A 46 9.412 -8.801 -5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.723 -6.900 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.445 -7.372 -5.696 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.320 -7.835 -3.983 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.290 -8.585 -3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.948 -9.586 -3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.157 -10.288 -4.161 1.00 0.00 H new ATOM 726 N PRO A 47 7.766 -13.178 -4.612 1.00 0.00 N ATOM 727 CA PRO A 47 7.013 -14.352 -4.160 1.00 0.00 C ATOM 728 C PRO A 47 5.581 -14.008 -3.767 1.00 0.00 C ATOM 729 O PRO A 47 5.340 -13.021 -3.073 1.00 0.00 O ATOM 730 CB PRO A 47 7.803 -14.832 -2.940 1.00 0.00 C ATOM 731 CG PRO A 47 8.501 -13.615 -2.438 1.00 0.00 C ATOM 732 CD PRO A 47 8.813 -12.786 -3.654 1.00 0.00 C ATOM 0 HA PRO A 47 6.918 -15.102 -4.945 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.143 -15.251 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.514 -15.613 -3.211 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.871 -13.063 -1.741 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.412 -13.881 -1.902 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.777 -11.719 -3.433 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.810 -12.998 -4.040 1.00 0.00 H new ATOM 740 N GLU A 48 4.635 -14.828 -4.214 1.00 0.00 N ATOM 741 CA GLU A 48 3.227 -14.608 -3.909 1.00 0.00 C ATOM 742 C GLU A 48 3.027 -14.358 -2.417 1.00 0.00 C ATOM 743 O GLU A 48 2.004 -13.817 -1.999 1.00 0.00 O ATOM 744 CB GLU A 48 2.392 -15.811 -4.352 1.00 0.00 C ATOM 745 CG GLU A 48 0.970 -15.452 -4.748 1.00 0.00 C ATOM 746 CD GLU A 48 0.060 -16.663 -4.817 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.325 -17.557 -5.648 1.00 0.00 O ATOM 748 OE2 GLU A 48 -0.917 -16.717 -4.041 1.00 0.00 O ATOM 0 H GLU A 48 4.819 -15.651 -4.789 1.00 0.00 H new ATOM 0 HA GLU A 48 2.897 -13.725 -4.456 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.885 -16.293 -5.196 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.362 -16.540 -3.542 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.566 -14.739 -4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.981 -14.955 -5.718 1.00 0.00 H new ATOM 755 N ALA A 49 4.012 -14.759 -1.618 1.00 0.00 N ATOM 756 CA ALA A 49 3.945 -14.577 -0.174 1.00 0.00 C ATOM 757 C ALA A 49 4.274 -13.140 0.215 1.00 0.00 C ATOM 758 O ALA A 49 3.648 -12.570 1.109 1.00 0.00 O ATOM 759 CB ALA A 49 4.891 -15.544 0.523 1.00 0.00 C ATOM 0 H ALA A 49 4.865 -15.212 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 49 2.925 -14.787 0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.831 -15.398 1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.609 -16.568 0.280 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.912 -15.360 0.188 1.00 0.00 H new ATOM 765 N ARG A 50 5.260 -12.560 -0.462 1.00 0.00 N ATOM 766 CA ARG A 50 5.673 -11.189 -0.186 1.00 0.00 C ATOM 767 C ARG A 50 4.528 -10.214 -0.443 1.00 0.00 C ATOM 768 O ARG A 50 4.180 -9.408 0.420 1.00 0.00 O ATOM 769 CB ARG A 50 6.881 -10.814 -1.046 1.00 0.00 C ATOM 770 CG ARG A 50 8.216 -11.125 -0.391 1.00 0.00 C ATOM 771 CD ARG A 50 8.718 -9.952 0.436 1.00 0.00 C ATOM 772 NE ARG A 50 9.822 -10.333 1.312 1.00 0.00 N ATOM 773 CZ ARG A 50 10.590 -9.456 1.950 1.00 0.00 C ATOM 774 NH1 ARG A 50 10.374 -8.155 1.809 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.576 -9.879 2.729 1.00 0.00 N ATOM 0 H ARG A 50 5.787 -13.018 -1.205 1.00 0.00 H new ATOM 0 HA ARG A 50 5.952 -11.125 0.866 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.819 -11.346 -1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.837 -9.749 -1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.114 -12.003 0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 50 8.950 -11.371 -1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.043 -9.152 -0.229 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.899 -9.555 1.036 1.00 0.00 H new ATOM 0 HE ARG A 50 10.014 -11.326 1.441 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.617 -7.826 1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.965 -7.484 2.300 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.746 -10.879 2.839 1.00 0.00 H new ATOM 0 HH22 ARG A 50 12.165 -9.205 3.218 1.00 0.00 H new ATOM 789 N ILE A 51 3.947 -10.293 -1.636 1.00 0.00 N ATOM 790 CA ILE A 51 2.842 -9.418 -2.007 1.00 0.00 C ATOM 791 C ILE A 51 1.807 -9.337 -0.890 1.00 0.00 C ATOM 792 O ILE A 51 1.388 -8.248 -0.498 1.00 0.00 O ATOM 793 CB ILE A 51 2.153 -9.899 -3.297 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.129 -9.846 -4.474 1.00 0.00 C ATOM 795 CG2 ILE A 51 0.920 -9.055 -3.585 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.761 -10.778 -5.607 1.00 0.00 C ATOM 0 H ILE A 51 4.223 -10.954 -2.362 1.00 0.00 H new ATOM 0 HA ILE A 51 3.266 -8.428 -2.179 1.00 0.00 H new ATOM 0 HB ILE A 51 1.837 -10.933 -3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.172 -8.825 -4.854 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.128 -10.097 -4.118 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.444 -9.407 -4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.219 -9.140 -2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.213 -8.012 -3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.497 -10.687 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.746 -11.805 -5.243 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.775 -10.514 -5.990 1.00 0.00 H new ATOM 808 N GLN A 52 1.401 -10.496 -0.381 1.00 0.00 N ATOM 809 CA GLN A 52 0.415 -10.555 0.692 1.00 0.00 C ATOM 810 C GLN A 52 0.802 -9.626 1.838 1.00 0.00 C ATOM 811 O GLN A 52 -0.049 -8.952 2.419 1.00 0.00 O ATOM 812 CB GLN A 52 0.276 -11.988 1.206 1.00 0.00 C ATOM 813 CG GLN A 52 0.477 -13.043 0.130 1.00 0.00 C ATOM 814 CD GLN A 52 -0.320 -14.306 0.395 1.00 0.00 C ATOM 815 OE1 GLN A 52 -1.451 -14.250 0.878 1.00 0.00 O ATOM 816 NE2 GLN A 52 0.267 -15.453 0.079 1.00 0.00 N ATOM 0 H GLN A 52 1.739 -11.406 -0.694 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.543 -10.226 0.290 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.001 -12.151 2.003 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.714 -12.113 1.645 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.187 -12.631 -0.836 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.536 -13.293 0.065 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.206 -15.453 -0.319 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.221 -16.335 0.234 1.00 0.00 H new ATOM 825 N VAL A 53 2.092 -9.595 2.158 1.00 0.00 N ATOM 826 CA VAL A 53 2.592 -8.748 3.235 1.00 0.00 C ATOM 827 C VAL A 53 2.574 -7.278 2.831 1.00 0.00 C ATOM 828 O VAL A 53 1.877 -6.466 3.441 1.00 0.00 O ATOM 829 CB VAL A 53 4.026 -9.141 3.638 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.429 -8.441 4.927 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.144 -10.650 3.782 1.00 0.00 C ATOM 0 H VAL A 53 2.809 -10.146 1.687 1.00 0.00 H new ATOM 0 HA VAL A 53 1.929 -8.896 4.088 1.00 0.00 H new ATOM 0 HB VAL A 53 4.707 -8.820 2.850 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.445 -8.731 5.196 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.385 -7.361 4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.746 -8.729 5.726 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.164 -10.910 4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.453 -10.997 4.550 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.900 -11.126 2.832 1.00 0.00 H new ATOM 841 N TRP A 54 3.342 -6.944 1.801 1.00 0.00 N ATOM 842 CA TRP A 54 3.414 -5.571 1.316 1.00 0.00 C ATOM 843 C TRP A 54 2.034 -4.923 1.307 1.00 0.00 C ATOM 844 O TRP A 54 1.890 -3.738 1.612 1.00 0.00 O ATOM 845 CB TRP A 54 4.015 -5.536 -0.090 1.00 0.00 C ATOM 846 CG TRP A 54 4.247 -4.146 -0.603 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.419 -3.444 -0.568 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.283 -3.291 -1.226 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.241 -2.204 -1.131 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.940 -2.085 -1.543 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.930 -3.426 -1.548 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.287 -1.025 -2.165 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.284 -2.371 -2.166 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.963 -1.184 -2.469 1.00 0.00 C ATOM 0 H TRP A 54 3.924 -7.605 1.286 1.00 0.00 H new ATOM 0 HA TRP A 54 4.056 -5.007 1.993 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.961 -6.077 -0.086 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.350 -6.062 -0.775 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.348 -3.810 -0.158 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.961 -1.488 -1.227 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.398 -4.338 -1.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.808 -0.108 -2.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.238 -2.464 -2.419 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.430 -0.378 -2.952 1.00 0.00 H new ATOM 865 N PHE A 55 1.019 -5.707 0.957 1.00 0.00 N ATOM 866 CA PHE A 55 -0.351 -5.209 0.908 1.00 0.00 C ATOM 867 C PHE A 55 -0.933 -5.082 2.313 1.00 0.00 C ATOM 868 O PHE A 55 -1.644 -4.125 2.617 1.00 0.00 O ATOM 869 CB PHE A 55 -1.225 -6.140 0.064 1.00 0.00 C ATOM 870 CG PHE A 55 -1.244 -5.783 -1.395 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.148 -6.047 -2.201 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.358 -5.184 -1.961 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.163 -5.719 -3.543 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.379 -4.853 -3.303 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.280 -5.123 -4.095 1.00 0.00 C ATOM 0 H PHE A 55 1.120 -6.690 0.703 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.336 -4.221 0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.865 -7.163 0.175 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.244 -6.117 0.449 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.728 -6.514 -1.775 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.220 -4.973 -1.346 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.698 -5.929 -4.160 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.253 -4.384 -3.731 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.294 -4.868 -5.144 1.00 0.00 H new ATOM 885 N SER A 56 -0.626 -6.055 3.164 1.00 0.00 N ATOM 886 CA SER A 56 -1.123 -6.056 4.535 1.00 0.00 C ATOM 887 C SER A 56 -0.727 -4.771 5.257 1.00 0.00 C ATOM 888 O SER A 56 -1.564 -4.103 5.862 1.00 0.00 O ATOM 889 CB SER A 56 -0.581 -7.268 5.296 1.00 0.00 C ATOM 890 OG SER A 56 -1.129 -7.339 6.601 1.00 0.00 O ATOM 0 H SER A 56 -0.036 -6.853 2.929 1.00 0.00 H new ATOM 0 HA SER A 56 -2.211 -6.114 4.501 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.818 -8.180 4.749 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.506 -7.206 5.358 1.00 0.00 H new ATOM 0 HG SER A 56 -0.768 -8.123 7.065 1.00 0.00 H new ATOM 896 N ASN A 57 0.557 -4.432 5.187 1.00 0.00 N ATOM 897 CA ASN A 57 1.065 -3.226 5.833 1.00 0.00 C ATOM 898 C ASN A 57 0.463 -1.975 5.201 1.00 0.00 C ATOM 899 O ASN A 57 0.263 -0.963 5.873 1.00 0.00 O ATOM 900 CB ASN A 57 2.591 -3.177 5.738 1.00 0.00 C ATOM 901 CG ASN A 57 3.266 -3.964 6.844 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.044 -3.707 8.027 1.00 0.00 O ATOM 903 ND2 ASN A 57 4.094 -4.930 6.463 1.00 0.00 N ATOM 0 H ASN A 57 1.264 -4.974 4.690 1.00 0.00 H new ATOM 0 HA ASN A 57 0.774 -3.255 6.883 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.905 -3.572 4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.922 -2.139 5.781 1.00 0.00 H new ATOM 0 HD21 ASN A 57 4.576 -5.494 7.163 1.00 0.00 H new ATOM 0 HD22 ASN A 57 4.248 -5.108 5.470 1.00 0.00 H new ATOM 910 N ARG A 58 0.176 -2.052 3.905 1.00 0.00 N ATOM 911 CA ARG A 58 -0.401 -0.926 3.183 1.00 0.00 C ATOM 912 C ARG A 58 -1.777 -0.569 3.741 1.00 0.00 C ATOM 913 O ARG A 58 -2.034 0.581 4.095 1.00 0.00 O ATOM 914 CB ARG A 58 -0.514 -1.253 1.693 1.00 0.00 C ATOM 915 CG ARG A 58 0.805 -1.142 0.943 1.00 0.00 C ATOM 916 CD ARG A 58 1.143 0.306 0.623 1.00 0.00 C ATOM 917 NE ARG A 58 2.555 0.476 0.292 1.00 0.00 N ATOM 918 CZ ARG A 58 3.533 0.426 1.190 1.00 0.00 C ATOM 919 NH1 ARG A 58 3.254 0.212 2.467 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.794 0.592 0.810 1.00 0.00 N ATOM 0 H ARG A 58 0.334 -2.883 3.335 1.00 0.00 H new ATOM 0 HA ARG A 58 0.259 -0.068 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.902 -2.265 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.240 -0.580 1.236 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.604 -1.579 1.542 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.749 -1.717 0.019 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.531 0.645 -0.213 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.892 0.935 1.478 1.00 0.00 H new ATOM 0 HE ARG A 58 2.804 0.642 -0.683 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.286 0.085 2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 58 4.007 0.174 3.154 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.013 0.758 -0.172 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.544 0.553 1.500 1.00 0.00 H new