USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 284 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 Set 1.1: A 36 CYS SG : rot 156:sc= 1.32 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 141:sc= 1.4 (180deg=0.297) USER MOD Set 1.3: A 39 CYS SG : rot -58:sc= 1.26 USER MOD Set 1.4: A 41 LYS NZ :NH3+ -155:sc= 0.786 (180deg=-1.06) USER MOD Set 1.5: A 44 HIS : no HE2:sc= -0.496 K(o=4.7,f=2.3!) USER MOD Set 1.6: A 49 CYS SG : rot 127:sc= 0.391 USER MOD Set 2.1: A 15 CYS SG : rot 154:sc= 1.02 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= 0.0244 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -0.655 K(o=0.59,f=-0.71) USER MOD Set 2.4: A 28 CYS SG : rot 180:sc= 0.196 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= 1.08 (180deg=0.851) USER MOD Single : A 17 ASN : amide:sc= 0.422 K(o=0.42,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= 0.269 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= 0.165 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.157 K(o=-0.16,f=-1.4) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 13 2.753 -4.010 30.403 1.00 0.00 N ATOM 218 CA VAL A 13 1.424 -3.394 30.530 1.00 0.00 C ATOM 219 C VAL A 13 1.129 -2.620 29.240 1.00 0.00 C ATOM 220 O VAL A 13 2.048 -2.074 28.629 1.00 0.00 O ATOM 221 CB VAL A 13 1.315 -2.534 31.813 1.00 0.00 C ATOM 222 CG1 VAL A 13 2.076 -1.202 31.731 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.152 -2.272 32.173 1.00 0.00 C ATOM 0 HA VAL A 13 0.658 -4.160 30.649 1.00 0.00 H new ATOM 0 HB VAL A 13 1.790 -3.120 32.599 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.953 -0.655 32.666 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.135 -1.398 31.561 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.680 -0.607 30.908 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.202 -1.666 33.078 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.639 -1.742 31.354 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.660 -3.221 32.344 1.00 0.00 H new ATOM 233 N LYS A 14 -0.127 -2.626 28.787 1.00 0.00 N ATOM 234 CA LYS A 14 -0.521 -2.133 27.462 1.00 0.00 C ATOM 235 C LYS A 14 -1.922 -1.509 27.476 1.00 0.00 C ATOM 236 O LYS A 14 -2.874 -2.126 27.955 1.00 0.00 O ATOM 237 CB LYS A 14 -0.417 -3.326 26.496 1.00 0.00 C ATOM 238 CG LYS A 14 -0.518 -2.972 25.008 1.00 0.00 C ATOM 239 CD LYS A 14 -0.110 -4.190 24.163 1.00 0.00 C ATOM 240 CE LYS A 14 -0.177 -3.880 22.663 1.00 0.00 C ATOM 241 NZ LYS A 14 0.618 -4.842 21.859 1.00 0.00 N ATOM 0 H LYS A 14 -0.911 -2.978 29.337 1.00 0.00 H new ATOM 0 HA LYS A 14 0.139 -1.328 27.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.533 -3.831 26.669 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.206 -4.039 26.738 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.537 -2.671 24.763 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.129 -2.125 24.780 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.902 -4.495 24.428 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.766 -5.030 24.392 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.216 -3.905 22.334 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.190 -2.869 22.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.326 -4.786 20.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.628 -4.609 21.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.457 -5.807 22.213 1.00 0.00 H new ATOM 255 N CYS A 15 -2.054 -0.288 26.960 1.00 0.00 N ATOM 256 CA CYS A 15 -3.281 0.514 27.016 1.00 0.00 C ATOM 257 C CYS A 15 -4.450 -0.110 26.254 1.00 0.00 C ATOM 258 O CYS A 15 -4.282 -0.623 25.145 1.00 0.00 O ATOM 259 CB CYS A 15 -2.960 1.894 26.467 1.00 0.00 C ATOM 260 SG CYS A 15 -4.338 3.060 26.345 1.00 0.00 S ATOM 0 H CYS A 15 -1.291 0.186 26.477 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.608 0.568 28.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.191 2.341 27.097 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.528 1.773 25.474 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.885 4.276 26.415 1.00 0.00 H new ATOM 265 N PHE A 16 -5.648 -0.052 26.841 1.00 0.00 N ATOM 266 CA PHE A 16 -6.878 -0.525 26.209 1.00 0.00 C ATOM 267 C PHE A 16 -7.470 0.503 25.227 1.00 0.00 C ATOM 268 O PHE A 16 -8.205 0.099 24.324 1.00 0.00 O ATOM 269 CB PHE A 16 -7.904 -0.884 27.296 1.00 0.00 C ATOM 270 CG PHE A 16 -7.534 -1.942 28.328 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.486 -2.869 28.138 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.306 -2.013 29.502 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.217 -3.840 29.122 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.050 -2.993 30.474 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.003 -3.909 30.285 1.00 0.00 C ATOM 0 H PHE A 16 -5.791 0.328 27.777 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.632 -1.410 25.623 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.150 0.031 27.834 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.814 -1.214 26.796 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.890 -2.833 27.238 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.106 -1.304 29.657 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.402 -4.535 28.982 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.657 -3.042 31.366 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.802 -4.664 31.031 1.00 0.00 H new ATOM 285 N ASN A 17 -7.167 1.800 25.379 1.00 0.00 N ATOM 286 CA ASN A 17 -7.707 2.874 24.536 1.00 0.00 C ATOM 287 C ASN A 17 -6.923 3.020 23.218 1.00 0.00 C ATOM 288 O ASN A 17 -7.483 2.789 22.143 1.00 0.00 O ATOM 289 CB ASN A 17 -7.739 4.199 25.327 1.00 0.00 C ATOM 290 CG ASN A 17 -8.319 5.357 24.512 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.175 5.181 23.655 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.869 6.577 24.737 1.00 0.00 N ATOM 0 H ASN A 17 -6.531 2.136 26.102 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.728 2.610 24.260 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.332 4.064 26.232 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.728 4.453 25.644 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.234 7.363 24.199 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.156 6.734 25.449 1.00 0.00 H new ATOM 299 N CYS A 18 -5.636 3.391 23.281 1.00 0.00 N ATOM 300 CA CYS A 18 -4.808 3.637 22.081 1.00 0.00 C ATOM 301 C CYS A 18 -4.028 2.404 21.595 1.00 0.00 C ATOM 302 O CYS A 18 -3.597 2.365 20.438 1.00 0.00 O ATOM 303 CB CYS A 18 -3.872 4.834 22.295 1.00 0.00 C ATOM 304 SG CYS A 18 -2.376 4.560 23.287 1.00 0.00 S ATOM 0 H CYS A 18 -5.137 3.530 24.160 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.510 3.874 21.281 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.564 5.200 21.315 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.447 5.631 22.766 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.706 4.060 24.441 1.00 0.00 H new ATOM 309 N GLY A 19 -3.882 1.381 22.448 1.00 0.00 N ATOM 310 CA GLY A 19 -3.279 0.082 22.122 1.00 0.00 C ATOM 311 C GLY A 19 -1.782 -0.035 22.419 1.00 0.00 C ATOM 312 O GLY A 19 -1.227 -1.113 22.233 1.00 0.00 O ATOM 0 H GLY A 19 -4.192 1.438 23.418 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.805 -0.694 22.678 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.440 -0.120 21.063 1.00 0.00 H new ATOM 316 N LYS A 20 -1.104 1.036 22.846 1.00 0.00 N ATOM 317 CA LYS A 20 0.361 1.064 22.995 1.00 0.00 C ATOM 318 C LYS A 20 0.842 0.603 24.388 1.00 0.00 C ATOM 319 O LYS A 20 0.159 0.770 25.402 1.00 0.00 O ATOM 320 CB LYS A 20 0.887 2.475 22.659 1.00 0.00 C ATOM 321 CG LYS A 20 0.991 2.804 21.159 1.00 0.00 C ATOM 322 CD LYS A 20 -0.341 2.748 20.399 1.00 0.00 C ATOM 323 CE LYS A 20 -0.211 3.323 18.985 1.00 0.00 C ATOM 324 NZ LYS A 20 -1.504 3.236 18.255 1.00 0.00 N ATOM 0 H LYS A 20 -1.556 1.914 23.100 1.00 0.00 H new ATOM 0 HA LYS A 20 0.775 0.343 22.290 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.233 3.209 23.130 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.873 2.593 23.108 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.416 3.802 21.048 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.689 2.107 20.695 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.684 1.715 20.342 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.098 3.305 20.950 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.111 4.363 19.039 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.558 2.779 18.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.424 2.538 17.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.255 2.944 18.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.739 4.166 17.853 1.00 0.00 H new ATOM 338 N GLU A 21 2.036 0.012 24.429 1.00 0.00 N ATOM 339 CA GLU A 21 2.750 -0.451 25.614 1.00 0.00 C ATOM 340 C GLU A 21 3.178 0.658 26.593 1.00 0.00 C ATOM 341 O GLU A 21 3.149 1.854 26.287 1.00 0.00 O ATOM 342 CB GLU A 21 3.953 -1.260 25.136 1.00 0.00 C ATOM 343 CG GLU A 21 3.436 -2.568 24.528 1.00 0.00 C ATOM 344 CD GLU A 21 3.228 -2.587 23.002 1.00 0.00 C ATOM 345 OE1 GLU A 21 3.099 -1.510 22.374 1.00 0.00 O ATOM 346 OE2 GLU A 21 3.133 -3.701 22.437 1.00 0.00 O ATOM 0 H GLU A 21 2.564 -0.167 23.575 1.00 0.00 H new ATOM 0 HA GLU A 21 2.060 -1.058 26.200 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.522 -0.696 24.397 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.627 -1.467 25.967 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.136 -3.363 24.786 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.486 -2.812 25.004 1.00 0.00 H new ATOM 353 N GLY A 22 3.601 0.228 27.786 1.00 0.00 N ATOM 354 CA GLY A 22 4.259 1.060 28.803 1.00 0.00 C ATOM 355 C GLY A 22 3.324 1.893 29.682 1.00 0.00 C ATOM 356 O GLY A 22 3.813 2.646 30.523 1.00 0.00 O ATOM 0 H GLY A 22 3.492 -0.742 28.082 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.853 0.412 29.448 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.953 1.734 28.301 1.00 0.00 H new ATOM 360 N HIS A 23 2.004 1.776 29.515 1.00 0.00 N ATOM 361 CA HIS A 23 1.005 2.562 30.242 1.00 0.00 C ATOM 362 C HIS A 23 -0.404 1.918 30.241 1.00 0.00 C ATOM 363 O HIS A 23 -0.647 0.883 29.614 1.00 0.00 O ATOM 364 CB HIS A 23 1.002 4.004 29.683 1.00 0.00 C ATOM 365 CG HIS A 23 0.357 4.153 28.335 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.945 3.905 27.120 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.931 4.542 28.088 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.031 4.145 26.163 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.131 4.544 26.703 1.00 0.00 N ATOM 0 H HIS A 23 1.591 1.117 28.855 1.00 0.00 H new ATOM 0 HA HIS A 23 1.286 2.587 31.295 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.486 4.653 30.391 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.031 4.357 29.619 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.905 3.594 26.970 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.667 4.803 28.834 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.208 4.032 25.104 1.00 0.00 H new ATOM 377 N ILE A 24 -1.333 2.568 30.950 1.00 0.00 N ATOM 378 CA ILE A 24 -2.759 2.224 31.077 1.00 0.00 C ATOM 379 C ILE A 24 -3.626 3.433 30.702 1.00 0.00 C ATOM 380 O ILE A 24 -3.165 4.569 30.820 1.00 0.00 O ATOM 381 CB ILE A 24 -3.073 1.755 32.522 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.774 2.841 33.590 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.315 0.451 32.823 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.197 2.441 35.009 1.00 0.00 C ATOM 0 H ILE A 24 -1.097 3.403 31.486 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.988 1.406 30.394 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.145 1.569 32.580 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.706 3.058 33.586 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.287 3.762 33.313 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.539 0.126 33.839 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.625 -0.321 32.119 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.243 0.622 32.725 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.957 3.248 35.701 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.270 2.252 35.029 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.664 1.538 35.306 1.00 0.00 H new ATOM 396 N ALA A 25 -4.888 3.230 30.320 1.00 0.00 N ATOM 397 CA ALA A 25 -5.775 4.310 29.867 1.00 0.00 C ATOM 398 C ALA A 25 -6.003 5.433 30.906 1.00 0.00 C ATOM 399 O ALA A 25 -6.260 6.582 30.537 1.00 0.00 O ATOM 400 CB ALA A 25 -7.106 3.679 29.436 1.00 0.00 C ATOM 0 H ALA A 25 -5.328 2.310 30.315 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.285 4.811 29.033 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.785 4.460 29.094 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.928 2.973 28.625 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.551 3.156 30.282 1.00 0.00 H new ATOM 406 N LYS A 26 -5.860 5.133 32.204 1.00 0.00 N ATOM 407 CA LYS A 26 -5.898 6.115 33.303 1.00 0.00 C ATOM 408 C LYS A 26 -4.719 7.109 33.255 1.00 0.00 C ATOM 409 O LYS A 26 -4.868 8.286 33.586 1.00 0.00 O ATOM 410 CB LYS A 26 -5.915 5.325 34.626 1.00 0.00 C ATOM 411 CG LYS A 26 -6.414 6.158 35.816 1.00 0.00 C ATOM 412 CD LYS A 26 -6.476 5.297 37.086 1.00 0.00 C ATOM 413 CE LYS A 26 -7.149 6.072 38.226 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.166 5.290 39.490 1.00 0.00 N ATOM 0 H LYS A 26 -5.711 4.178 32.530 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.793 6.729 33.209 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.552 4.448 34.511 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.909 4.963 34.839 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.750 7.007 35.977 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.402 6.563 35.595 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.030 4.380 36.885 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.469 5.003 37.383 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.622 7.012 38.387 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.170 6.324 37.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.629 5.847 40.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.691 4.404 39.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.190 5.071 39.776 1.00 0.00 H new ATOM 428 N ASN A 27 -3.558 6.625 32.811 1.00 0.00 N ATOM 429 CA ASN A 27 -2.297 7.359 32.665 1.00 0.00 C ATOM 430 C ASN A 27 -2.126 7.941 31.239 1.00 0.00 C ATOM 431 O ASN A 27 -1.425 8.933 31.040 1.00 0.00 O ATOM 432 CB ASN A 27 -1.190 6.350 33.019 1.00 0.00 C ATOM 433 CG ASN A 27 0.202 6.934 33.233 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.418 8.136 33.316 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.192 6.067 33.361 1.00 0.00 N ATOM 0 H ASN A 27 -3.466 5.650 32.526 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.263 8.228 33.322 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.484 5.821 33.926 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.133 5.609 32.222 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.142 6.399 33.530 1.00 0.00 H new ATOM 0 HD22 ASN A 27 1.006 5.067 33.291 1.00 0.00 H new ATOM 442 N CYS A 28 -2.800 7.344 30.248 1.00 0.00 N ATOM 443 CA CYS A 28 -2.806 7.747 28.834 1.00 0.00 C ATOM 444 C CYS A 28 -3.162 9.223 28.599 1.00 0.00 C ATOM 445 O CYS A 28 -3.933 9.823 29.358 1.00 0.00 O ATOM 446 CB CYS A 28 -3.788 6.863 28.066 1.00 0.00 C ATOM 447 SG CYS A 28 -3.713 7.089 26.272 1.00 0.00 S ATOM 0 H CYS A 28 -3.385 6.526 30.418 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.785 7.620 28.475 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.585 5.818 28.301 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.801 7.076 28.409 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.574 6.302 25.699 1.00 0.00 H new ATOM 452 N ARG A 29 -2.588 9.811 27.542 1.00 0.00 N ATOM 453 CA ARG A 29 -2.825 11.190 27.079 1.00 0.00 C ATOM 454 C ARG A 29 -3.541 11.258 25.710 1.00 0.00 C ATOM 455 O ARG A 29 -3.815 12.358 25.224 1.00 0.00 O ATOM 456 CB ARG A 29 -1.480 11.945 27.012 1.00 0.00 C ATOM 457 CG ARG A 29 -0.655 12.011 28.316 1.00 0.00 C ATOM 458 CD ARG A 29 -1.274 12.842 29.452 1.00 0.00 C ATOM 459 NE ARG A 29 -2.383 12.137 30.115 1.00 0.00 N ATOM 460 CZ ARG A 29 -2.960 12.429 31.271 1.00 0.00 C ATOM 461 NH1 ARG A 29 -2.600 13.461 32.003 1.00 0.00 N ATOM 462 NH2 ARG A 29 -3.934 11.652 31.692 1.00 0.00 N ATOM 0 H ARG A 29 -1.914 9.318 26.957 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.492 11.662 27.800 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.865 11.476 26.244 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.679 12.965 26.683 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.498 10.995 28.677 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.327 12.422 28.083 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.505 13.079 30.187 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.635 13.789 29.052 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.753 11.323 29.624 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.849 14.074 31.686 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.072 13.648 32.887 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.225 10.851 31.132 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.398 11.851 32.578 1.00 0.00 H new ATOM 476 N ALA A 30 -3.843 10.121 25.068 1.00 0.00 N ATOM 477 CA ALA A 30 -4.573 10.068 23.793 1.00 0.00 C ATOM 478 C ALA A 30 -6.066 10.442 23.972 1.00 0.00 C ATOM 479 O ALA A 30 -6.593 10.303 25.084 1.00 0.00 O ATOM 480 CB ALA A 30 -4.404 8.658 23.202 1.00 0.00 C ATOM 0 H ALA A 30 -3.584 9.201 25.424 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.161 10.805 23.103 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.938 8.594 22.254 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.345 8.457 23.036 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.809 7.922 23.896 1.00 0.00 H new ATOM 486 N PRO A 31 -6.768 10.882 22.905 1.00 0.00 N ATOM 487 CA PRO A 31 -8.201 11.160 22.960 1.00 0.00 C ATOM 488 C PRO A 31 -8.997 9.883 23.255 1.00 0.00 C ATOM 489 O PRO A 31 -8.640 8.789 22.811 1.00 0.00 O ATOM 490 CB PRO A 31 -8.566 11.783 21.608 1.00 0.00 C ATOM 491 CG PRO A 31 -7.494 11.240 20.666 1.00 0.00 C ATOM 492 CD PRO A 31 -6.262 11.153 21.564 1.00 0.00 C ATOM 0 HA PRO A 31 -8.450 11.846 23.769 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.567 11.491 21.288 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.549 12.872 21.650 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.768 10.266 20.261 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.329 11.903 19.817 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.591 10.361 21.232 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.694 12.083 21.541 1.00 0.00 H new ATOM 500 N ARG A 32 -10.078 10.036 24.025 1.00 0.00 N ATOM 501 CA ARG A 32 -10.916 8.936 24.515 1.00 0.00 C ATOM 502 C ARG A 32 -12.193 8.788 23.676 1.00 0.00 C ATOM 503 O ARG A 32 -12.840 9.767 23.299 1.00 0.00 O ATOM 504 CB ARG A 32 -11.204 9.133 26.009 1.00 0.00 C ATOM 505 CG ARG A 32 -9.923 9.088 26.864 1.00 0.00 C ATOM 506 CD ARG A 32 -10.239 9.233 28.357 1.00 0.00 C ATOM 507 NE ARG A 32 -9.059 8.932 29.189 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.864 9.334 30.439 1.00 0.00 C ATOM 509 NH1 ARG A 32 -9.772 10.022 31.100 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.739 9.034 31.053 1.00 0.00 N ATOM 0 H ARG A 32 -10.404 10.952 24.333 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.377 7.995 24.403 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.703 10.091 26.157 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.892 8.359 26.349 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.402 8.146 26.691 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.249 9.887 26.554 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.581 10.248 28.561 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.055 8.562 28.624 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.326 8.363 28.765 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.657 10.261 30.652 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.591 10.316 32.060 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.022 8.495 30.568 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.585 9.341 32.013 1.00 0.00 H new ATOM 524 N LYS A 33 -12.522 7.533 23.362 1.00 0.00 N ATOM 525 CA LYS A 33 -13.565 7.123 22.403 1.00 0.00 C ATOM 526 C LYS A 33 -15.009 7.408 22.876 1.00 0.00 C ATOM 527 O LYS A 33 -15.254 7.756 24.031 1.00 0.00 O ATOM 528 CB LYS A 33 -13.358 5.624 22.083 1.00 0.00 C ATOM 529 CG LYS A 33 -11.981 5.351 21.455 1.00 0.00 C ATOM 530 CD LYS A 33 -11.752 3.860 21.180 1.00 0.00 C ATOM 531 CE LYS A 33 -10.306 3.662 20.704 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.990 2.235 20.447 1.00 0.00 N ATOM 0 H LYS A 33 -12.050 6.734 23.786 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.453 7.731 21.505 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.461 5.041 22.998 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.140 5.288 21.402 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -11.893 5.908 20.522 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.201 5.719 22.121 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.936 3.277 22.083 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.451 3.504 20.423 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.143 4.238 19.793 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.621 4.054 21.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.089 1.991 20.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.748 1.637 20.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.912 2.076 19.422 1.00 0.00 H new ATOM 546 N LYS A 34 -15.994 7.189 21.997 1.00 0.00 N ATOM 547 CA LYS A 34 -17.437 7.315 22.290 1.00 0.00 C ATOM 548 C LYS A 34 -18.048 6.030 22.912 1.00 0.00 C ATOM 549 O LYS A 34 -19.234 5.735 22.742 1.00 0.00 O ATOM 550 CB LYS A 34 -18.139 7.788 20.995 1.00 0.00 C ATOM 551 CG LYS A 34 -19.454 8.544 21.263 1.00 0.00 C ATOM 552 CD LYS A 34 -20.192 8.940 19.974 1.00 0.00 C ATOM 553 CE LYS A 34 -19.397 9.949 19.131 1.00 0.00 C ATOM 554 NZ LYS A 34 -20.153 10.371 17.923 1.00 0.00 N ATOM 0 H LYS A 34 -15.810 6.911 21.033 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.596 8.060 23.069 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -17.462 8.435 20.437 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -18.346 6.923 20.364 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -20.108 7.920 21.872 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -19.239 9.442 21.843 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -20.385 8.047 19.380 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -21.161 9.368 20.230 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -19.161 10.824 19.737 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -18.448 9.505 18.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -19.586 11.052 17.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -20.356 9.539 17.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -21.047 10.818 18.211 1.00 0.00 H new ATOM 568 N GLY A 35 -17.230 5.221 23.597 1.00 0.00 N ATOM 569 CA GLY A 35 -17.618 3.917 24.149 1.00 0.00 C ATOM 570 C GLY A 35 -16.519 3.193 24.923 1.00 0.00 C ATOM 571 O GLY A 35 -15.415 3.709 25.109 1.00 0.00 O ATOM 0 H GLY A 35 -16.257 5.461 23.787 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.474 4.058 24.809 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.948 3.277 23.331 1.00 0.00 H new ATOM 575 N CYS A 36 -16.854 1.987 25.373 1.00 0.00 N ATOM 576 CA CYS A 36 -16.025 1.095 26.187 1.00 0.00 C ATOM 577 C CYS A 36 -14.729 0.664 25.496 1.00 0.00 C ATOM 578 O CYS A 36 -14.739 0.290 24.321 1.00 0.00 O ATOM 579 CB CYS A 36 -16.875 -0.126 26.519 1.00 0.00 C ATOM 580 SG CYS A 36 -16.083 -1.484 27.415 1.00 0.00 S ATOM 0 H CYS A 36 -17.766 1.579 25.168 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.711 1.632 27.082 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.730 0.210 27.106 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.268 -0.525 25.584 1.00 0.00 H new ATOM 0 HG CYS A 36 -16.988 -2.176 28.041 1.00 0.00 H new ATOM 585 N TRP A 37 -13.612 0.660 26.226 1.00 0.00 N ATOM 586 CA TRP A 37 -12.338 0.123 25.732 1.00 0.00 C ATOM 587 C TRP A 37 -12.232 -1.406 25.863 1.00 0.00 C ATOM 588 O TRP A 37 -11.442 -2.020 25.146 1.00 0.00 O ATOM 589 CB TRP A 37 -11.181 0.787 26.485 1.00 0.00 C ATOM 590 CG TRP A 37 -11.147 2.281 26.471 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.324 3.072 25.389 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.937 3.184 27.596 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.244 4.396 25.767 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.012 4.521 27.117 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.711 3.010 28.978 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.887 5.625 27.965 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.605 4.114 29.844 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.699 5.423 29.340 1.00 0.00 C ATOM 0 H TRP A 37 -13.563 1.028 27.176 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.287 0.350 24.667 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.215 0.456 27.523 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.245 0.420 26.064 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.501 2.721 24.383 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.344 5.183 25.126 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.618 2.011 29.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.935 6.627 27.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.451 3.955 30.901 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.627 6.268 30.008 1.00 0.00 H new ATOM 609 N LYS A 38 -12.994 -2.029 26.767 1.00 0.00 N ATOM 610 CA LYS A 38 -12.899 -3.463 27.071 1.00 0.00 C ATOM 611 C LYS A 38 -13.738 -4.345 26.124 1.00 0.00 C ATOM 612 O LYS A 38 -13.320 -5.462 25.822 1.00 0.00 O ATOM 613 CB LYS A 38 -13.228 -3.656 28.564 1.00 0.00 C ATOM 614 CG LYS A 38 -13.067 -5.110 29.034 1.00 0.00 C ATOM 615 CD LYS A 38 -13.004 -5.260 30.562 1.00 0.00 C ATOM 616 CE LYS A 38 -14.162 -4.622 31.344 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.488 -5.154 30.954 1.00 0.00 N ATOM 0 H LYS A 38 -13.705 -1.546 27.317 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.882 -3.808 26.888 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.578 -3.014 29.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.252 -3.332 28.749 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.901 -5.700 28.654 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.158 -5.525 28.599 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.970 -6.322 30.803 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.069 -4.823 30.913 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.009 -4.790 32.410 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.149 -3.544 31.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -16.083 -5.257 31.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.943 -4.497 30.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.370 -6.082 30.499 1.00 0.00 H new ATOM 631 N CYS A 39 -14.867 -3.844 25.608 1.00 0.00 N ATOM 632 CA CYS A 39 -15.677 -4.549 24.585 1.00 0.00 C ATOM 633 C CYS A 39 -15.950 -3.784 23.278 1.00 0.00 C ATOM 634 O CYS A 39 -16.246 -4.417 22.261 1.00 0.00 O ATOM 635 CB CYS A 39 -17.003 -5.022 25.181 1.00 0.00 C ATOM 636 SG CYS A 39 -18.336 -3.790 25.256 1.00 0.00 S ATOM 0 H CYS A 39 -15.252 -2.940 25.882 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.046 -5.388 24.293 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.356 -5.873 24.598 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -16.814 -5.384 26.192 1.00 0.00 H new ATOM 0 HG CYS A 39 -17.943 -2.768 25.957 1.00 0.00 H new ATOM 641 N GLY A 40 -15.832 -2.450 23.270 1.00 0.00 N ATOM 642 CA GLY A 40 -15.984 -1.605 22.074 1.00 0.00 C ATOM 643 C GLY A 40 -17.369 -0.980 21.873 1.00 0.00 C ATOM 644 O GLY A 40 -17.492 -0.077 21.043 1.00 0.00 O ATOM 0 H GLY A 40 -15.624 -1.914 24.113 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.247 -0.803 22.122 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.745 -2.204 21.196 1.00 0.00 H new ATOM 648 N LYS A 41 -18.413 -1.414 22.593 1.00 0.00 N ATOM 649 CA LYS A 41 -19.766 -0.837 22.459 1.00 0.00 C ATOM 650 C LYS A 41 -19.924 0.503 23.211 1.00 0.00 C ATOM 651 O LYS A 41 -19.202 0.803 24.165 1.00 0.00 O ATOM 652 CB LYS A 41 -20.857 -1.860 22.848 1.00 0.00 C ATOM 653 CG LYS A 41 -21.056 -2.980 21.805 1.00 0.00 C ATOM 654 CD LYS A 41 -20.245 -4.251 22.090 1.00 0.00 C ATOM 655 CE LYS A 41 -20.861 -5.052 23.248 1.00 0.00 C ATOM 656 NZ LYS A 41 -19.897 -6.039 23.781 1.00 0.00 N ATOM 0 H LYS A 41 -18.350 -2.166 23.279 1.00 0.00 H new ATOM 0 HA LYS A 41 -19.903 -0.601 21.404 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.596 -2.310 23.806 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.802 -1.335 22.989 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -22.114 -3.239 21.762 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -20.781 -2.599 20.821 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.208 -4.871 21.194 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -19.217 -3.983 22.335 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -21.168 -4.372 24.043 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -21.759 -5.565 22.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -20.414 -6.821 24.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -19.315 -6.411 23.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -19.283 -5.580 24.484 1.00 0.00 H new ATOM 670 N GLU A 42 -20.869 1.324 22.756 1.00 0.00 N ATOM 671 CA GLU A 42 -21.161 2.665 23.271 1.00 0.00 C ATOM 672 C GLU A 42 -22.045 2.657 24.537 1.00 0.00 C ATOM 673 O GLU A 42 -22.522 1.611 24.988 1.00 0.00 O ATOM 674 CB GLU A 42 -21.768 3.535 22.146 1.00 0.00 C ATOM 675 CG GLU A 42 -23.118 3.059 21.576 1.00 0.00 C ATOM 676 CD GLU A 42 -22.953 2.070 20.409 1.00 0.00 C ATOM 677 OE1 GLU A 42 -22.642 0.882 20.660 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.130 2.476 19.237 1.00 0.00 O ATOM 0 H GLU A 42 -21.481 1.063 21.983 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.217 3.106 23.590 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.894 4.549 22.526 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.050 3.588 21.328 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.696 2.585 22.369 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.690 3.923 21.237 1.00 0.00 H new ATOM 685 N GLY A 43 -22.267 3.843 25.117 1.00 0.00 N ATOM 686 CA GLY A 43 -23.258 4.081 26.178 1.00 0.00 C ATOM 687 C GLY A 43 -22.832 3.711 27.602 1.00 0.00 C ATOM 688 O GLY A 43 -23.655 3.815 28.512 1.00 0.00 O ATOM 0 H GLY A 43 -21.752 4.684 24.857 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.526 5.138 26.165 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.161 3.520 25.935 1.00 0.00 H new ATOM 692 N HIS A 44 -21.585 3.289 27.821 1.00 0.00 N ATOM 693 CA HIS A 44 -21.081 2.847 29.124 1.00 0.00 C ATOM 694 C HIS A 44 -19.545 2.989 29.264 1.00 0.00 C ATOM 695 O HIS A 44 -18.815 3.073 28.271 1.00 0.00 O ATOM 696 CB HIS A 44 -21.565 1.400 29.367 1.00 0.00 C ATOM 697 CG HIS A 44 -20.935 0.352 28.490 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.251 0.068 27.184 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.937 -0.508 28.853 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.453 -0.935 26.774 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.636 -1.336 27.760 1.00 0.00 N ATOM 0 H HIS A 44 -20.883 3.244 27.083 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.484 3.501 29.897 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.373 1.141 30.408 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.645 1.368 29.224 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -21.964 0.535 26.624 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.459 -0.545 29.821 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.468 -1.361 25.782 1.00 0.00 H new ATOM 709 N GLN A 45 -19.062 3.003 30.512 1.00 0.00 N ATOM 710 CA GLN A 45 -17.639 2.904 30.861 1.00 0.00 C ATOM 711 C GLN A 45 -17.308 1.452 31.229 1.00 0.00 C ATOM 712 O GLN A 45 -18.151 0.732 31.769 1.00 0.00 O ATOM 713 CB GLN A 45 -17.304 3.827 32.046 1.00 0.00 C ATOM 714 CG GLN A 45 -17.341 5.319 31.671 1.00 0.00 C ATOM 715 CD GLN A 45 -16.864 6.243 32.800 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.701 5.860 33.954 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.619 7.505 32.516 1.00 0.00 N ATOM 0 H GLN A 45 -19.666 3.086 31.330 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.044 3.215 30.002 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.011 3.643 32.855 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.313 3.577 32.426 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.718 5.481 30.791 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.360 5.591 31.394 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.747 7.848 31.564 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.301 8.140 33.248 1.00 0.00 H new ATOM 726 N MET A 46 -16.070 1.019 30.976 1.00 0.00 N ATOM 727 CA MET A 46 -15.686 -0.394 31.071 1.00 0.00 C ATOM 728 C MET A 46 -15.762 -1.026 32.478 1.00 0.00 C ATOM 729 O MET A 46 -15.768 -2.252 32.587 1.00 0.00 O ATOM 730 CB MET A 46 -14.316 -0.587 30.413 1.00 0.00 C ATOM 731 CG MET A 46 -13.164 0.123 31.119 1.00 0.00 C ATOM 732 SD MET A 46 -11.554 -0.418 30.509 1.00 0.00 S ATOM 733 CE MET A 46 -10.488 0.448 31.685 1.00 0.00 C ATOM 0 H MET A 46 -15.306 1.636 30.700 1.00 0.00 H new ATOM 0 HA MET A 46 -16.448 -0.952 30.527 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.096 -1.654 30.370 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.369 -0.231 29.384 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.261 1.199 30.977 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.226 -0.064 32.191 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.444 0.229 31.460 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.658 1.522 31.608 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.718 0.116 32.697 1.00 0.00 H new ATOM 743 N LYS A 47 -15.875 -0.238 33.555 1.00 0.00 N ATOM 744 CA LYS A 47 -16.169 -0.745 34.911 1.00 0.00 C ATOM 745 C LYS A 47 -17.630 -1.195 35.124 1.00 0.00 C ATOM 746 O LYS A 47 -17.894 -2.006 36.013 1.00 0.00 O ATOM 747 CB LYS A 47 -15.754 0.275 35.989 1.00 0.00 C ATOM 748 CG LYS A 47 -16.163 1.729 35.713 1.00 0.00 C ATOM 749 CD LYS A 47 -15.935 2.623 36.936 1.00 0.00 C ATOM 750 CE LYS A 47 -16.319 4.071 36.604 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.943 5.012 37.692 1.00 0.00 N ATOM 0 H LYS A 47 -15.765 0.775 33.515 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.565 -1.647 35.013 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.187 -0.032 36.941 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.671 0.236 36.104 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.591 2.114 34.869 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.214 1.764 35.428 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.530 2.263 37.776 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.890 2.576 37.242 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.829 4.373 35.679 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.393 4.130 36.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -16.220 5.978 37.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -16.431 4.741 38.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.915 4.976 37.842 1.00 0.00 H new ATOM 765 N ASP A 48 -18.579 -0.714 34.313 1.00 0.00 N ATOM 766 CA ASP A 48 -19.984 -1.162 34.325 1.00 0.00 C ATOM 767 C ASP A 48 -20.191 -2.461 33.512 1.00 0.00 C ATOM 768 O ASP A 48 -21.241 -3.100 33.581 1.00 0.00 O ATOM 769 CB ASP A 48 -20.854 -0.018 33.776 1.00 0.00 C ATOM 770 CG ASP A 48 -22.362 -0.273 33.955 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.819 -0.383 35.118 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.089 -0.318 32.934 1.00 0.00 O ATOM 0 H ASP A 48 -18.394 0.009 33.618 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.275 -1.400 35.348 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.585 0.910 34.280 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.637 0.120 32.717 1.00 0.00 H new ATOM 777 N CYS A 49 -19.176 -2.849 32.737 1.00 0.00 N ATOM 778 CA CYS A 49 -19.190 -3.928 31.749 1.00 0.00 C ATOM 779 C CYS A 49 -18.603 -5.242 32.286 1.00 0.00 C ATOM 780 O CYS A 49 -17.552 -5.240 32.938 1.00 0.00 O ATOM 781 CB CYS A 49 -18.393 -3.402 30.559 1.00 0.00 C ATOM 782 SG CYS A 49 -18.120 -4.537 29.196 1.00 0.00 S ATOM 0 H CYS A 49 -18.267 -2.389 32.786 1.00 0.00 H new ATOM 0 HA CYS A 49 -20.214 -4.182 31.475 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.906 -2.522 30.170 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.421 -3.069 30.923 1.00 0.00 H new ATOM 0 HG CYS A 49 -18.507 -3.983 28.086 1.00 0.00 H new