USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 80:sc= 1.71 USER MOD Set 1.2: A 39 CYS SG : rot -68:sc= -5.27! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -6.91! C(o=-9.4!,f=-11!) USER MOD Set 1.4: A 49 CYS SG : rot 124:sc= 1.04 USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= 0.95 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.319 X(o=0.8,f=0.95) USER MOD Set 2.3: A 18 CYS SG : rot -56:sc= 1.07 USER MOD Set 2.4: A 23 HIS : no HE2:sc= 0.0316 K(o=0.8,f=-1.8) USER MOD Set 2.5: A 28 CYS SG : rot 126:sc= -0.931 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (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) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc=-0.00519 X(o=-0.0052,f=0) USER MOD Single : A 46 MET CE :methyl 153:sc= -0.0701 (180deg=-0.504) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 11.624 6.953 -8.259 1.00 1.00 N ATOM 210 CA VAL A 13 12.118 6.067 -7.219 1.00 1.00 C ATOM 211 C VAL A 13 13.570 5.690 -7.523 1.00 1.00 C ATOM 212 O VAL A 13 13.995 5.726 -8.676 1.00 1.00 O ATOM 213 CB VAL A 13 11.200 4.850 -7.088 1.00 1.00 C ATOM 214 CG1 VAL A 13 9.902 5.218 -6.365 1.00 1.00 C ATOM 215 CG2 VAL A 13 10.909 4.233 -8.457 1.00 1.00 C ATOM 0 HA VAL A 13 12.108 6.571 -6.252 1.00 1.00 H new ATOM 0 HB VAL A 13 11.718 4.102 -6.487 1.00 1.00 H new ATOM 0 HG11 VAL A 13 9.267 4.335 -6.285 1.00 1.00 H new ATOM 0 HG12 VAL A 13 10.134 5.590 -5.367 1.00 1.00 H new ATOM 0 HG13 VAL A 13 9.379 5.991 -6.927 1.00 1.00 H new ATOM 0 HG21 VAL A 13 10.254 3.370 -8.335 1.00 1.00 H new ATOM 0 HG22 VAL A 13 10.421 4.972 -9.093 1.00 1.00 H new ATOM 0 HG23 VAL A 13 11.844 3.917 -8.920 1.00 1.00 H new ATOM 225 N LYS A 14 14.289 5.337 -6.467 1.00 1.00 N ATOM 226 CA LYS A 14 15.684 4.954 -6.607 1.00 1.00 C ATOM 227 C LYS A 14 15.834 3.466 -6.286 1.00 1.00 C ATOM 228 O LYS A 14 15.417 3.011 -5.222 1.00 1.00 O ATOM 229 CB LYS A 14 16.576 5.859 -5.755 1.00 1.00 C ATOM 230 CG LYS A 14 15.999 6.032 -4.349 1.00 1.00 C ATOM 231 CD LYS A 14 17.104 6.342 -3.337 1.00 1.00 C ATOM 232 CE LYS A 14 16.543 7.087 -2.124 1.00 1.00 C ATOM 233 NZ LYS A 14 17.591 7.927 -1.503 1.00 1.00 N ATOM 0 H LYS A 14 13.932 5.308 -5.512 1.00 1.00 H new ATOM 0 HA LYS A 14 16.016 5.094 -7.636 1.00 1.00 H new ATOM 0 HB2 LYS A 14 17.577 5.433 -5.691 1.00 1.00 H new ATOM 0 HB3 LYS A 14 16.675 6.833 -6.234 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.265 6.838 -4.350 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.474 5.124 -4.053 1.00 1.00 H new ATOM 0 HD2 LYS A 14 17.576 5.414 -3.012 1.00 1.00 H new ATOM 0 HD3 LYS A 14 17.879 6.944 -3.812 1.00 1.00 H new ATOM 0 HE2 LYS A 14 15.702 7.710 -2.429 1.00 1.00 H new ATOM 0 HE3 LYS A 14 16.162 6.372 -1.395 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 17.194 8.426 -0.681 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 18.381 7.325 -1.194 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 17.936 8.621 -2.196 1.00 1.00 H new ATOM 246 N CYS A 15 16.431 2.748 -7.226 1.00 1.00 N ATOM 247 CA CYS A 15 16.641 1.320 -7.057 1.00 1.00 C ATOM 248 C CYS A 15 17.713 1.116 -5.985 1.00 1.00 C ATOM 249 O CYS A 15 18.860 1.523 -6.164 1.00 1.00 O ATOM 250 CB CYS A 15 17.018 0.643 -8.377 1.00 1.00 C ATOM 251 SG CYS A 15 17.348 -1.135 -8.097 1.00 1.00 S ATOM 0 H CYS A 15 16.776 3.128 -8.107 1.00 1.00 H new ATOM 0 HA CYS A 15 15.712 0.849 -6.735 1.00 1.00 H new ATOM 0 HB2 CYS A 15 16.211 0.762 -9.100 1.00 1.00 H new ATOM 0 HB3 CYS A 15 17.900 1.122 -8.802 1.00 1.00 H new ATOM 0 HG CYS A 15 17.162 -1.790 -9.204 1.00 1.00 H new ATOM 256 N PHE A 16 17.302 0.485 -4.895 1.00 1.00 N ATOM 257 CA PHE A 16 18.213 0.222 -3.794 1.00 1.00 C ATOM 258 C PHE A 16 18.959 -1.097 -4.003 1.00 1.00 C ATOM 259 O PHE A 16 19.528 -1.649 -3.062 1.00 1.00 O ATOM 260 CB PHE A 16 17.364 0.119 -2.526 1.00 1.00 C ATOM 261 CG PHE A 16 17.763 1.105 -1.427 1.00 1.00 C ATOM 262 CD1 PHE A 16 19.054 1.164 -1.002 1.00 1.00 C ATOM 263 CD2 PHE A 16 16.828 1.923 -0.874 1.00 1.00 C ATOM 264 CE1 PHE A 16 19.425 2.080 0.018 1.00 1.00 C ATOM 265 CE2 PHE A 16 17.199 2.839 0.146 1.00 1.00 C ATOM 266 CZ PHE A 16 18.490 2.898 0.570 1.00 1.00 C ATOM 0 H PHE A 16 16.350 0.148 -4.751 1.00 1.00 H new ATOM 0 HA PHE A 16 18.953 1.020 -3.724 1.00 1.00 H new ATOM 0 HB2 PHE A 16 16.319 0.285 -2.787 1.00 1.00 H new ATOM 0 HB3 PHE A 16 17.437 -0.895 -2.134 1.00 1.00 H new ATOM 0 HD1 PHE A 16 19.797 0.514 -1.440 1.00 1.00 H new ATOM 0 HD2 PHE A 16 15.803 1.876 -1.211 1.00 1.00 H new ATOM 0 HE1 PHE A 16 20.450 2.127 0.355 1.00 1.00 H new ATOM 0 HE2 PHE A 16 16.456 3.489 0.585 1.00 1.00 H new ATOM 0 HZ PHE A 16 18.772 3.595 1.345 1.00 1.00 H new ATOM 276 N ASN A 17 18.934 -1.564 -5.242 1.00 1.00 N ATOM 277 CA ASN A 17 19.601 -2.808 -5.587 1.00 1.00 C ATOM 278 C ASN A 17 20.826 -2.503 -6.451 1.00 1.00 C ATOM 279 O ASN A 17 21.909 -3.032 -6.207 1.00 1.00 O ATOM 280 CB ASN A 17 18.675 -3.726 -6.388 1.00 1.00 C ATOM 281 CG ASN A 17 19.164 -5.175 -6.340 1.00 1.00 C ATOM 282 OD1 ASN A 17 18.664 -6.001 -5.594 1.00 1.00 O ATOM 283 ND2 ASN A 17 20.166 -5.436 -7.174 1.00 1.00 N ATOM 0 H ASN A 17 18.462 -1.103 -6.020 1.00 1.00 H new ATOM 0 HA ASN A 17 19.888 -3.304 -4.660 1.00 1.00 H new ATOM 0 HB2 ASN A 17 17.663 -3.667 -5.988 1.00 1.00 H new ATOM 0 HB3 ASN A 17 18.629 -3.388 -7.423 1.00 1.00 H new ATOM 0 HD21 ASN A 17 20.563 -6.375 -7.216 1.00 1.00 H new ATOM 0 HD22 ASN A 17 20.538 -4.698 -7.772 1.00 1.00 H new ATOM 290 N CYS A 18 20.614 -1.649 -7.442 1.00 1.00 N ATOM 291 CA CYS A 18 21.688 -1.267 -8.342 1.00 1.00 C ATOM 292 C CYS A 18 22.087 0.177 -8.029 1.00 1.00 C ATOM 293 O CYS A 18 23.228 0.574 -8.262 1.00 1.00 O ATOM 294 CB CYS A 18 21.286 -1.442 -9.808 1.00 1.00 C ATOM 295 SG CYS A 18 19.736 -0.531 -10.146 1.00 1.00 S ATOM 0 H CYS A 18 19.714 -1.211 -7.641 1.00 1.00 H new ATOM 0 HA CYS A 18 22.546 -1.922 -8.187 1.00 1.00 H new ATOM 0 HB2 CYS A 18 22.081 -1.076 -10.458 1.00 1.00 H new ATOM 0 HB3 CYS A 18 21.152 -2.500 -10.033 1.00 1.00 H new ATOM 0 HG CYS A 18 18.810 -0.930 -9.325 1.00 1.00 H new ATOM 300 N GLY A 19 21.125 0.922 -7.506 1.00 1.00 N ATOM 301 CA GLY A 19 21.361 2.313 -7.158 1.00 1.00 C ATOM 302 C GLY A 19 20.906 3.245 -8.283 1.00 1.00 C ATOM 303 O GLY A 19 20.990 4.465 -8.156 1.00 1.00 O ATOM 0 H GLY A 19 20.180 0.589 -7.315 1.00 1.00 H new ATOM 0 HA2 GLY A 19 20.827 2.558 -6.240 1.00 1.00 H new ATOM 0 HA3 GLY A 19 22.422 2.467 -6.960 1.00 1.00 H new ATOM 307 N LYS A 20 20.434 2.633 -9.360 1.00 1.00 N ATOM 308 CA LYS A 20 19.965 3.393 -10.507 1.00 1.00 C ATOM 309 C LYS A 20 18.664 4.110 -10.141 1.00 1.00 C ATOM 310 O LYS A 20 17.766 3.512 -9.551 1.00 1.00 O ATOM 311 CB LYS A 20 19.844 2.488 -11.735 1.00 1.00 C ATOM 312 CG LYS A 20 20.022 3.290 -13.026 1.00 1.00 C ATOM 313 CD LYS A 20 21.261 2.826 -13.793 1.00 1.00 C ATOM 314 CE LYS A 20 22.410 3.823 -13.634 1.00 1.00 C ATOM 315 NZ LYS A 20 23.693 3.206 -14.041 1.00 1.00 N ATOM 0 H LYS A 20 20.366 1.620 -9.462 1.00 1.00 H new ATOM 0 HA LYS A 20 20.688 4.163 -10.776 1.00 1.00 H new ATOM 0 HB2 LYS A 20 20.595 1.700 -11.686 1.00 1.00 H new ATOM 0 HB3 LYS A 20 18.869 2.000 -11.737 1.00 1.00 H new ATOM 0 HG2 LYS A 20 19.138 3.177 -13.653 1.00 1.00 H new ATOM 0 HG3 LYS A 20 20.112 4.350 -12.790 1.00 1.00 H new ATOM 0 HD2 LYS A 20 21.572 1.846 -13.430 1.00 1.00 H new ATOM 0 HD3 LYS A 20 21.017 2.712 -14.849 1.00 1.00 H new ATOM 0 HE2 LYS A 20 22.217 4.708 -14.240 1.00 1.00 H new ATOM 0 HE3 LYS A 20 22.472 4.153 -12.597 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 24.462 3.897 -13.927 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 23.883 2.375 -13.446 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 23.637 2.913 -15.037 1.00 1.00 H new ATOM 328 N GLU A 21 18.605 5.383 -10.505 1.00 1.00 N ATOM 329 CA GLU A 21 17.430 6.188 -10.222 1.00 1.00 C ATOM 330 C GLU A 21 16.393 6.024 -11.336 1.00 1.00 C ATOM 331 O GLU A 21 16.588 6.514 -12.447 1.00 1.00 O ATOM 332 CB GLU A 21 17.805 7.660 -10.035 1.00 1.00 C ATOM 333 CG GLU A 21 18.373 8.249 -11.328 1.00 1.00 C ATOM 334 CD GLU A 21 17.422 9.293 -11.919 1.00 1.00 C ATOM 335 OE1 GLU A 21 16.995 10.215 -11.208 1.00 1.00 O ATOM 336 OE2 GLU A 21 17.129 9.122 -13.163 1.00 1.00 O ATOM 0 H GLU A 21 19.352 5.876 -10.993 1.00 1.00 H new ATOM 0 HA GLU A 21 16.990 5.838 -9.288 1.00 1.00 H new ATOM 0 HB2 GLU A 21 16.926 8.227 -9.728 1.00 1.00 H new ATOM 0 HB3 GLU A 21 18.540 7.753 -9.235 1.00 1.00 H new ATOM 0 HG2 GLU A 21 19.342 8.706 -11.129 1.00 1.00 H new ATOM 0 HG3 GLU A 21 18.540 7.452 -12.053 1.00 1.00 H new ATOM 344 N GLY A 22 15.314 5.333 -11.000 1.00 1.00 N ATOM 345 CA GLY A 22 14.247 5.098 -11.957 1.00 1.00 C ATOM 346 C GLY A 22 13.293 4.011 -11.459 1.00 1.00 C ATOM 347 O GLY A 22 12.106 4.266 -11.259 1.00 1.00 O ATOM 0 H GLY A 22 15.156 4.928 -10.077 1.00 1.00 H new ATOM 0 HA2 GLY A 22 13.695 6.022 -12.125 1.00 1.00 H new ATOM 0 HA3 GLY A 22 14.672 4.802 -12.916 1.00 1.00 H new ATOM 351 N HIS A 23 13.847 2.822 -11.273 1.00 1.00 N ATOM 352 CA HIS A 23 13.059 1.695 -10.801 1.00 1.00 C ATOM 353 C HIS A 23 13.364 1.439 -9.324 1.00 1.00 C ATOM 354 O HIS A 23 14.065 2.222 -8.686 1.00 1.00 O ATOM 355 CB HIS A 23 13.294 0.463 -11.678 1.00 1.00 C ATOM 356 CG HIS A 23 14.712 -0.055 -11.641 1.00 1.00 C ATOM 357 ND1 HIS A 23 15.747 0.543 -12.340 1.00 1.00 N ATOM 358 CD2 HIS A 23 15.256 -1.119 -10.983 1.00 1.00 C ATOM 359 CE1 HIS A 23 16.858 -0.140 -12.106 1.00 1.00 C ATOM 360 NE2 HIS A 23 16.552 -1.169 -11.265 1.00 1.00 N ATOM 0 H HIS A 23 14.831 2.614 -11.440 1.00 1.00 H new ATOM 0 HA HIS A 23 11.997 1.929 -10.881 1.00 1.00 H new ATOM 0 HB2 HIS A 23 12.619 -0.331 -11.359 1.00 1.00 H new ATOM 0 HB3 HIS A 23 13.034 0.708 -12.708 1.00 1.00 H new ATOM 0 HD1 HIS A 23 15.668 1.369 -12.934 1.00 1.00 H new ATOM 0 HD2 HIS A 23 14.722 -1.805 -10.341 1.00 1.00 H new ATOM 0 HE1 HIS A 23 17.835 0.080 -12.511 1.00 1.00 H new ATOM 368 N ILE A 24 12.821 0.338 -8.823 1.00 1.00 N ATOM 369 CA ILE A 24 13.025 -0.031 -7.433 1.00 1.00 C ATOM 370 C ILE A 24 13.726 -1.390 -7.369 1.00 1.00 C ATOM 371 O ILE A 24 13.773 -2.115 -8.361 1.00 1.00 O ATOM 372 CB ILE A 24 11.702 0.015 -6.666 1.00 1.00 C ATOM 373 CG1 ILE A 24 10.660 -0.899 -7.314 1.00 1.00 C ATOM 374 CG2 ILE A 24 11.197 1.453 -6.530 1.00 1.00 C ATOM 375 CD1 ILE A 24 9.474 -1.131 -6.376 1.00 1.00 C ATOM 0 H ILE A 24 12.240 -0.310 -9.355 1.00 1.00 H new ATOM 0 HA ILE A 24 13.678 0.689 -6.939 1.00 1.00 H new ATOM 0 HB ILE A 24 11.878 -0.361 -5.658 1.00 1.00 H new ATOM 0 HG12 ILE A 24 10.310 -0.454 -8.245 1.00 1.00 H new ATOM 0 HG13 ILE A 24 11.118 -1.854 -7.570 1.00 1.00 H new ATOM 0 HG21 ILE A 24 10.255 1.458 -5.981 1.00 1.00 H new ATOM 0 HG22 ILE A 24 11.934 2.048 -5.991 1.00 1.00 H new ATOM 0 HG23 ILE A 24 11.041 1.879 -7.521 1.00 1.00 H new ATOM 0 HD11 ILE A 24 8.749 -1.784 -6.861 1.00 1.00 H new ATOM 0 HD12 ILE A 24 9.824 -1.598 -5.456 1.00 1.00 H new ATOM 0 HD13 ILE A 24 9.003 -0.176 -6.142 1.00 1.00 H new ATOM 387 N ALA A 25 14.253 -1.693 -6.192 1.00 1.00 N ATOM 388 CA ALA A 25 14.950 -2.952 -5.986 1.00 1.00 C ATOM 389 C ALA A 25 13.977 -4.111 -6.212 1.00 1.00 C ATOM 390 O ALA A 25 14.369 -5.168 -6.703 1.00 1.00 O ATOM 391 CB ALA A 25 15.564 -2.971 -4.585 1.00 1.00 C ATOM 0 H ALA A 25 14.212 -1.089 -5.371 1.00 1.00 H new ATOM 0 HA ALA A 25 15.765 -3.062 -6.701 1.00 1.00 H new ATOM 0 HB1 ALA A 25 16.087 -3.915 -4.430 1.00 1.00 H new ATOM 0 HB2 ALA A 25 16.268 -2.145 -4.485 1.00 1.00 H new ATOM 0 HB3 ALA A 25 14.775 -2.867 -3.840 1.00 1.00 H new ATOM 397 N LYS A 26 12.727 -3.873 -5.843 1.00 1.00 N ATOM 398 CA LYS A 26 11.695 -4.884 -5.999 1.00 1.00 C ATOM 399 C LYS A 26 11.444 -5.124 -7.489 1.00 1.00 C ATOM 400 O LYS A 26 10.882 -6.150 -7.870 1.00 1.00 O ATOM 401 CB LYS A 26 10.438 -4.492 -5.219 1.00 1.00 C ATOM 402 CG LYS A 26 9.399 -5.614 -5.254 1.00 1.00 C ATOM 403 CD LYS A 26 8.186 -5.265 -4.389 1.00 1.00 C ATOM 404 CE LYS A 26 7.152 -4.471 -5.190 1.00 1.00 C ATOM 405 NZ LYS A 26 5.781 -4.821 -4.756 1.00 1.00 N ATOM 0 H LYS A 26 12.405 -2.995 -5.436 1.00 1.00 H new ATOM 0 HA LYS A 26 12.023 -5.832 -5.573 1.00 1.00 H new ATOM 0 HB2 LYS A 26 10.702 -4.268 -4.185 1.00 1.00 H new ATOM 0 HB3 LYS A 26 10.011 -3.583 -5.643 1.00 1.00 H new ATOM 0 HG2 LYS A 26 9.080 -5.787 -6.282 1.00 1.00 H new ATOM 0 HG3 LYS A 26 9.848 -6.542 -4.899 1.00 1.00 H new ATOM 0 HD2 LYS A 26 7.732 -6.179 -4.007 1.00 1.00 H new ATOM 0 HD3 LYS A 26 8.506 -4.683 -3.525 1.00 1.00 H new ATOM 0 HE2 LYS A 26 7.321 -3.403 -5.055 1.00 1.00 H new ATOM 0 HE3 LYS A 26 7.268 -4.680 -6.253 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 5.091 -4.274 -5.309 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 5.618 -5.837 -4.907 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 5.669 -4.599 -3.746 1.00 1.00 H new ATOM 418 N ASN A 27 11.873 -4.161 -8.292 1.00 1.00 N ATOM 419 CA ASN A 27 11.702 -4.255 -9.731 1.00 1.00 C ATOM 420 C ASN A 27 13.072 -4.406 -10.395 1.00 1.00 C ATOM 421 O ASN A 27 13.211 -4.188 -11.597 1.00 1.00 O ATOM 422 CB ASN A 27 11.042 -2.993 -10.291 1.00 1.00 C ATOM 423 CG ASN A 27 9.567 -3.241 -10.613 1.00 1.00 C ATOM 424 OD1 ASN A 27 9.165 -3.347 -11.760 1.00 1.00 O ATOM 425 ND2 ASN A 27 8.787 -3.329 -9.539 1.00 1.00 N ATOM 0 H ASN A 27 12.339 -3.312 -7.973 1.00 1.00 H new ATOM 0 HA ASN A 27 11.068 -5.117 -9.939 1.00 1.00 H new ATOM 0 HB2 ASN A 27 11.128 -2.182 -9.568 1.00 1.00 H new ATOM 0 HB3 ASN A 27 11.566 -2.674 -11.192 1.00 1.00 H new ATOM 0 HD21 ASN A 27 7.786 -3.495 -9.648 1.00 1.00 H new ATOM 0 HD22 ASN A 27 9.189 -3.231 -8.607 1.00 1.00 H new ATOM 432 N CYS A 28 14.049 -4.780 -9.582 1.00 1.00 N ATOM 433 CA CYS A 28 15.404 -4.963 -10.074 1.00 1.00 C ATOM 434 C CYS A 28 15.575 -6.429 -10.476 1.00 1.00 C ATOM 435 O CYS A 28 15.342 -7.329 -9.669 1.00 1.00 O ATOM 436 CB CYS A 28 16.445 -4.529 -9.041 1.00 1.00 C ATOM 437 SG CYS A 28 18.087 -4.374 -9.834 1.00 1.00 S ATOM 0 H CYS A 28 13.929 -4.961 -8.585 1.00 1.00 H new ATOM 0 HA CYS A 28 15.566 -4.327 -10.944 1.00 1.00 H new ATOM 0 HB2 CYS A 28 16.155 -3.576 -8.598 1.00 1.00 H new ATOM 0 HB3 CYS A 28 16.491 -5.257 -8.231 1.00 1.00 H new ATOM 0 HG CYS A 28 18.573 -3.192 -9.597 1.00 1.00 H new ATOM 561 N CYS A 36 27.717 -16.427 -0.774 1.00 1.00 N ATOM 562 CA CYS A 36 28.909 -16.799 -1.517 1.00 1.00 C ATOM 563 C CYS A 36 28.667 -18.166 -2.161 1.00 1.00 C ATOM 564 O CYS A 36 28.530 -19.169 -1.462 1.00 1.00 O ATOM 565 CB CYS A 36 30.154 -16.799 -0.627 1.00 1.00 C ATOM 566 SG CYS A 36 31.658 -16.976 -1.655 1.00 1.00 S ATOM 0 HA CYS A 36 29.100 -16.061 -2.296 1.00 1.00 H new ATOM 0 HB2 CYS A 36 30.202 -15.873 -0.054 1.00 1.00 H new ATOM 0 HB3 CYS A 36 30.097 -17.616 0.092 1.00 1.00 H new ATOM 0 HG CYS A 36 31.965 -15.825 -2.176 1.00 1.00 H new ATOM 571 N TRP A 37 28.622 -18.161 -3.485 1.00 1.00 N ATOM 572 CA TRP A 37 28.399 -19.388 -4.230 1.00 1.00 C ATOM 573 C TRP A 37 29.763 -20.003 -4.548 1.00 1.00 C ATOM 574 O TRP A 37 29.865 -20.894 -5.390 1.00 1.00 O ATOM 575 CB TRP A 37 27.556 -19.125 -5.479 1.00 1.00 C ATOM 576 CG TRP A 37 26.725 -20.327 -5.934 1.00 1.00 C ATOM 577 CD1 TRP A 37 26.947 -21.625 -5.686 1.00 1.00 C ATOM 578 CD2 TRP A 37 25.522 -20.288 -6.730 1.00 1.00 C ATOM 579 NE1 TRP A 37 25.979 -22.423 -6.262 1.00 1.00 N ATOM 580 CE2 TRP A 37 25.085 -21.584 -6.917 1.00 1.00 C ATOM 581 CE3 TRP A 37 24.825 -19.195 -7.275 1.00 1.00 C ATOM 582 CZ2 TRP A 37 23.937 -21.908 -7.649 1.00 1.00 C ATOM 583 CZ3 TRP A 37 23.680 -19.535 -8.004 1.00 1.00 C ATOM 584 CH2 TRP A 37 23.227 -20.835 -8.201 1.00 1.00 C ATOM 0 H TRP A 37 28.736 -17.327 -4.061 1.00 1.00 H new ATOM 0 HA TRP A 37 27.826 -20.101 -3.637 1.00 1.00 H new ATOM 0 HB2 TRP A 37 26.887 -18.287 -5.283 1.00 1.00 H new ATOM 0 HB3 TRP A 37 28.215 -18.823 -6.293 1.00 1.00 H new ATOM 0 HD1 TRP A 37 27.779 -22.000 -5.108 1.00 1.00 H new ATOM 0 HE1 TRP A 37 25.929 -23.441 -6.216 1.00 1.00 H new ATOM 0 HE3 TRP A 37 25.148 -18.173 -7.141 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 23.616 -22.931 -7.781 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 23.108 -18.732 -8.444 1.00 1.00 H new ATOM 0 HH2 TRP A 37 22.332 -21.016 -8.777 1.00 1.00 H new ATOM 595 N LYS A 38 30.778 -19.502 -3.858 1.00 1.00 N ATOM 596 CA LYS A 38 32.131 -19.991 -4.057 1.00 1.00 C ATOM 597 C LYS A 38 32.530 -20.872 -2.871 1.00 1.00 C ATOM 598 O LYS A 38 33.113 -21.939 -3.055 1.00 1.00 O ATOM 599 CB LYS A 38 33.090 -18.825 -4.307 1.00 1.00 C ATOM 600 CG LYS A 38 34.380 -19.309 -4.973 1.00 1.00 C ATOM 601 CD LYS A 38 35.231 -18.128 -5.444 1.00 1.00 C ATOM 602 CE LYS A 38 35.637 -18.295 -6.910 1.00 1.00 C ATOM 603 NZ LYS A 38 36.633 -19.381 -7.051 1.00 1.00 N ATOM 0 H LYS A 38 30.690 -18.763 -3.161 1.00 1.00 H new ATOM 0 HA LYS A 38 32.184 -20.614 -4.950 1.00 1.00 H new ATOM 0 HB2 LYS A 38 32.606 -18.081 -4.940 1.00 1.00 H new ATOM 0 HB3 LYS A 38 33.326 -18.335 -3.363 1.00 1.00 H new ATOM 0 HG2 LYS A 38 34.951 -19.916 -4.270 1.00 1.00 H new ATOM 0 HG3 LYS A 38 34.137 -19.948 -5.822 1.00 1.00 H new ATOM 0 HD2 LYS A 38 34.672 -17.200 -5.321 1.00 1.00 H new ATOM 0 HD3 LYS A 38 36.123 -18.047 -4.823 1.00 1.00 H new ATOM 0 HE2 LYS A 38 34.758 -18.519 -7.514 1.00 1.00 H new ATOM 0 HE3 LYS A 38 36.053 -17.361 -7.287 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 36.898 -19.481 -8.052 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 37.478 -19.152 -6.490 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 36.223 -20.274 -6.710 1.00 1.00 H new ATOM 616 N CYS A 39 32.199 -20.392 -1.681 1.00 1.00 N ATOM 617 CA CYS A 39 32.515 -21.122 -0.465 1.00 1.00 C ATOM 618 C CYS A 39 31.215 -21.690 0.106 1.00 1.00 C ATOM 619 O CYS A 39 31.231 -22.690 0.822 1.00 1.00 O ATOM 620 CB CYS A 39 33.249 -20.243 0.549 1.00 1.00 C ATOM 621 SG CYS A 39 32.245 -18.762 0.934 1.00 1.00 S ATOM 0 H CYS A 39 31.715 -19.506 -1.533 1.00 1.00 H new ATOM 0 HA CYS A 39 33.197 -21.940 -0.696 1.00 1.00 H new ATOM 0 HB2 CYS A 39 33.442 -20.809 1.460 1.00 1.00 H new ATOM 0 HB3 CYS A 39 34.217 -19.942 0.149 1.00 1.00 H new ATOM 0 HG CYS A 39 32.184 -17.995 -0.114 1.00 1.00 H new ATOM 626 N GLY A 40 30.118 -21.026 -0.231 1.00 1.00 N ATOM 627 CA GLY A 40 28.811 -21.451 0.240 1.00 1.00 C ATOM 628 C GLY A 40 28.415 -20.699 1.512 1.00 1.00 C ATOM 629 O GLY A 40 27.372 -20.976 2.102 1.00 1.00 O ATOM 0 H GLY A 40 30.108 -20.197 -0.825 1.00 1.00 H new ATOM 0 HA2 GLY A 40 28.066 -21.276 -0.537 1.00 1.00 H new ATOM 0 HA3 GLY A 40 28.822 -22.523 0.436 1.00 1.00 H new ATOM 633 N LYS A 41 29.269 -19.762 1.898 1.00 1.00 N ATOM 634 CA LYS A 41 29.021 -18.968 3.089 1.00 1.00 C ATOM 635 C LYS A 41 27.807 -18.068 2.853 1.00 1.00 C ATOM 636 O LYS A 41 27.722 -17.387 1.833 1.00 1.00 O ATOM 637 CB LYS A 41 30.283 -18.204 3.495 1.00 1.00 C ATOM 638 CG LYS A 41 30.210 -17.764 4.959 1.00 1.00 C ATOM 639 CD LYS A 41 31.298 -18.447 5.791 1.00 1.00 C ATOM 640 CE LYS A 41 30.747 -18.907 7.142 1.00 1.00 C ATOM 641 NZ LYS A 41 30.626 -17.761 8.070 1.00 1.00 N ATOM 0 H LYS A 41 30.134 -19.535 1.407 1.00 1.00 H new ATOM 0 HA LYS A 41 28.780 -19.613 3.934 1.00 1.00 H new ATOM 0 HB2 LYS A 41 31.159 -18.835 3.344 1.00 1.00 H new ATOM 0 HB3 LYS A 41 30.406 -17.331 2.855 1.00 1.00 H new ATOM 0 HG2 LYS A 41 30.323 -16.682 5.023 1.00 1.00 H new ATOM 0 HG3 LYS A 41 29.229 -18.007 5.367 1.00 1.00 H new ATOM 0 HD2 LYS A 41 31.694 -19.303 5.245 1.00 1.00 H new ATOM 0 HD3 LYS A 41 32.127 -17.757 5.948 1.00 1.00 H new ATOM 0 HE2 LYS A 41 29.772 -19.375 7.004 1.00 1.00 H new ATOM 0 HE3 LYS A 41 31.405 -19.662 7.572 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 30.251 -18.091 8.982 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 31.562 -17.332 8.216 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 29.980 -17.053 7.665 1.00 1.00 H new ATOM 654 N GLU A 42 26.895 -18.095 3.815 1.00 1.00 N ATOM 655 CA GLU A 42 25.689 -17.290 3.725 1.00 1.00 C ATOM 656 C GLU A 42 25.871 -15.974 4.483 1.00 1.00 C ATOM 657 O GLU A 42 25.054 -15.625 5.333 1.00 1.00 O ATOM 658 CB GLU A 42 24.476 -18.061 4.249 1.00 1.00 C ATOM 659 CG GLU A 42 24.523 -18.189 5.773 1.00 1.00 C ATOM 660 CD GLU A 42 23.240 -17.649 6.409 1.00 1.00 C ATOM 661 OE1 GLU A 42 22.596 -18.354 7.199 1.00 1.00 O ATOM 662 OE2 GLU A 42 22.919 -16.450 6.056 1.00 1.00 O ATOM 0 H GLU A 42 26.968 -18.662 4.660 1.00 1.00 H new ATOM 0 HA GLU A 42 25.507 -17.059 2.675 1.00 1.00 H new ATOM 0 HB2 GLU A 42 23.560 -17.550 3.952 1.00 1.00 H new ATOM 0 HB3 GLU A 42 24.449 -19.053 3.798 1.00 1.00 H new ATOM 0 HG2 GLU A 42 24.658 -19.235 6.050 1.00 1.00 H new ATOM 0 HG3 GLU A 42 25.383 -17.643 6.161 1.00 1.00 H new ATOM 670 N GLY A 43 26.948 -15.279 4.148 1.00 1.00 N ATOM 671 CA GLY A 43 27.248 -14.009 4.786 1.00 1.00 C ATOM 672 C GLY A 43 28.102 -13.125 3.874 1.00 1.00 C ATOM 673 O GLY A 43 27.603 -12.165 3.290 1.00 1.00 O ATOM 0 H GLY A 43 27.624 -15.572 3.442 1.00 1.00 H new ATOM 0 HA2 GLY A 43 26.320 -13.494 5.032 1.00 1.00 H new ATOM 0 HA3 GLY A 43 27.774 -14.185 5.724 1.00 1.00 H new ATOM 677 N HIS A 44 29.375 -13.481 3.782 1.00 1.00 N ATOM 678 CA HIS A 44 30.303 -12.733 2.951 1.00 1.00 C ATOM 679 C HIS A 44 30.005 -13.005 1.475 1.00 1.00 C ATOM 680 O HIS A 44 29.271 -13.936 1.148 1.00 1.00 O ATOM 681 CB HIS A 44 31.750 -13.050 3.332 1.00 1.00 C ATOM 682 CG HIS A 44 32.234 -14.393 2.841 1.00 1.00 C ATOM 683 ND1 HIS A 44 32.243 -15.524 3.639 1.00 1.00 N ATOM 684 CD2 HIS A 44 32.725 -14.775 1.627 1.00 1.00 C ATOM 685 CE1 HIS A 44 32.720 -16.535 2.927 1.00 1.00 C ATOM 686 NE2 HIS A 44 33.018 -16.068 1.681 1.00 1.00 N ATOM 0 H HIS A 44 29.786 -14.278 4.269 1.00 1.00 H new ATOM 0 HA HIS A 44 30.169 -11.665 3.121 1.00 1.00 H new ATOM 0 HB2 HIS A 44 32.399 -12.272 2.930 1.00 1.00 H new ATOM 0 HB3 HIS A 44 31.845 -13.016 4.417 1.00 1.00 H new ATOM 0 HD2 HIS A 44 32.853 -14.134 0.768 1.00 1.00 H new ATOM 0 HE1 HIS A 44 32.850 -17.550 3.273 1.00 1.00 H new ATOM 0 HE2 HIS A 44 33.403 -16.622 0.916 1.00 1.00 H new ATOM 694 N GLN A 45 30.590 -12.175 0.624 1.00 1.00 N ATOM 695 CA GLN A 45 30.397 -12.314 -0.809 1.00 1.00 C ATOM 696 C GLN A 45 31.744 -12.486 -1.513 1.00 1.00 C ATOM 697 O GLN A 45 32.775 -12.639 -0.859 1.00 1.00 O ATOM 698 CB GLN A 45 29.630 -11.118 -1.378 1.00 1.00 C ATOM 699 CG GLN A 45 30.361 -9.807 -1.083 1.00 1.00 C ATOM 700 CD GLN A 45 29.429 -8.799 -0.408 1.00 1.00 C ATOM 701 OE1 GLN A 45 29.033 -8.950 0.735 1.00 1.00 O ATOM 702 NE2 GLN A 45 29.103 -7.765 -1.178 1.00 1.00 N ATOM 0 H GLN A 45 31.198 -11.404 0.900 1.00 1.00 H new ATOM 0 HA GLN A 45 29.799 -13.207 -0.989 1.00 1.00 H new ATOM 0 HB2 GLN A 45 29.510 -11.237 -2.455 1.00 1.00 H new ATOM 0 HB3 GLN A 45 28.629 -11.085 -0.948 1.00 1.00 H new ATOM 0 HG2 GLN A 45 31.219 -10.002 -0.440 1.00 1.00 H new ATOM 0 HG3 GLN A 45 30.748 -9.385 -2.011 1.00 1.00 H new ATOM 0 HE21 GLN A 45 29.470 -7.700 -2.127 1.00 1.00 H new ATOM 0 HE22 GLN A 45 28.486 -7.037 -0.819 1.00 1.00 H new ATOM 711 N MET A 46 31.694 -12.454 -2.836 1.00 1.00 N ATOM 712 CA MET A 46 32.898 -12.604 -3.636 1.00 1.00 C ATOM 713 C MET A 46 33.898 -11.485 -3.336 1.00 1.00 C ATOM 714 O MET A 46 35.104 -11.722 -3.288 1.00 1.00 O ATOM 715 CB MET A 46 32.532 -12.577 -5.121 1.00 1.00 C ATOM 716 CG MET A 46 31.323 -13.471 -5.404 1.00 1.00 C ATOM 717 SD MET A 46 29.827 -12.496 -5.397 1.00 1.00 S ATOM 718 CE MET A 46 30.024 -11.615 -6.937 1.00 1.00 C ATOM 0 H MET A 46 30.838 -12.326 -3.375 1.00 1.00 H new ATOM 0 HA MET A 46 33.362 -13.558 -3.385 1.00 1.00 H new ATOM 0 HB2 MET A 46 32.312 -11.554 -5.426 1.00 1.00 H new ATOM 0 HB3 MET A 46 33.383 -12.911 -5.715 1.00 1.00 H new ATOM 0 HG2 MET A 46 31.442 -13.962 -6.370 1.00 1.00 H new ATOM 0 HG3 MET A 46 31.258 -14.257 -4.652 1.00 1.00 H new ATOM 0 HE1 MET A 46 29.044 -11.350 -7.332 1.00 1.00 H new ATOM 0 HE2 MET A 46 30.604 -10.708 -6.766 1.00 1.00 H new ATOM 0 HE3 MET A 46 30.545 -12.249 -7.655 1.00 1.00 H new ATOM 728 N LYS A 47 33.359 -10.290 -3.141 1.00 1.00 N ATOM 729 CA LYS A 47 34.189 -9.134 -2.847 1.00 1.00 C ATOM 730 C LYS A 47 34.872 -9.333 -1.492 1.00 1.00 C ATOM 731 O LYS A 47 35.864 -8.672 -1.190 1.00 1.00 O ATOM 732 CB LYS A 47 33.367 -7.847 -2.938 1.00 1.00 C ATOM 733 CG LYS A 47 34.274 -6.615 -2.914 1.00 1.00 C ATOM 734 CD LYS A 47 34.721 -6.234 -4.327 1.00 1.00 C ATOM 735 CE LYS A 47 33.590 -5.544 -5.092 1.00 1.00 C ATOM 736 NZ LYS A 47 33.634 -4.081 -4.873 1.00 1.00 N ATOM 0 H LYS A 47 32.358 -10.098 -3.181 1.00 1.00 H new ATOM 0 HA LYS A 47 34.979 -9.033 -3.591 1.00 1.00 H new ATOM 0 HB2 LYS A 47 32.778 -7.852 -3.855 1.00 1.00 H new ATOM 0 HB3 LYS A 47 32.663 -7.801 -2.107 1.00 1.00 H new ATOM 0 HG2 LYS A 47 33.744 -5.778 -2.458 1.00 1.00 H new ATOM 0 HG3 LYS A 47 35.148 -6.815 -2.294 1.00 1.00 H new ATOM 0 HD2 LYS A 47 35.585 -5.572 -4.273 1.00 1.00 H new ATOM 0 HD3 LYS A 47 35.037 -7.127 -4.866 1.00 1.00 H new ATOM 0 HE2 LYS A 47 33.678 -5.761 -6.157 1.00 1.00 H new ATOM 0 HE3 LYS A 47 32.628 -5.938 -4.764 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 32.860 -3.628 -5.399 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 33.528 -3.879 -3.858 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 34.545 -3.707 -5.207 1.00 1.00 H new ATOM 749 N ASP A 48 34.313 -10.248 -0.713 1.00 1.00 N ATOM 750 CA ASP A 48 34.856 -10.542 0.603 1.00 1.00 C ATOM 751 C ASP A 48 35.171 -12.036 0.697 1.00 1.00 C ATOM 752 O ASP A 48 35.338 -12.571 1.791 1.00 1.00 O ATOM 753 CB ASP A 48 33.848 -10.201 1.702 1.00 1.00 C ATOM 754 CG ASP A 48 33.724 -8.711 2.026 1.00 1.00 C ATOM 755 OD1 ASP A 48 32.937 -7.985 1.401 1.00 1.00 O ATOM 756 OD2 ASP A 48 34.488 -8.295 2.979 1.00 1.00 O ATOM 0 H ASP A 48 33.491 -10.795 -0.967 1.00 1.00 H new ATOM 0 HA ASP A 48 35.756 -9.942 0.740 1.00 1.00 H new ATOM 0 HB2 ASP A 48 32.868 -10.575 1.405 1.00 1.00 H new ATOM 0 HB3 ASP A 48 34.130 -10.733 2.611 1.00 1.00 H new ATOM 762 N CYS A 49 35.243 -12.667 -0.466 1.00 1.00 N ATOM 763 CA CYS A 49 35.536 -14.089 -0.529 1.00 1.00 C ATOM 764 C CYS A 49 37.053 -14.264 -0.617 1.00 1.00 C ATOM 765 O CYS A 49 37.659 -13.954 -1.642 1.00 1.00 O ATOM 766 CB CYS A 49 34.814 -14.764 -1.697 1.00 1.00 C ATOM 767 SG CYS A 49 35.074 -16.575 -1.631 1.00 1.00 S ATOM 0 H CYS A 49 35.104 -12.220 -1.372 1.00 1.00 H new ATOM 0 HA CYS A 49 35.167 -14.579 0.372 1.00 1.00 H new ATOM 0 HB2 CYS A 49 33.748 -14.540 -1.655 1.00 1.00 H new ATOM 0 HB3 CYS A 49 35.186 -14.369 -2.642 1.00 1.00 H new ATOM 0 HG CYS A 49 33.923 -17.178 -1.599 1.00 1.00 H new