USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 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 40:sc= 1.37 USER MOD Set 1.2: A 39 CYS SG : rot -62:sc= -2.04 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -2.38 K(o=-3.7,f=-8.9!) USER MOD Set 1.4: A 49 CYS SG : rot 99:sc= -0.632 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= -2.2! USER MOD Set 2.2: A 18 CYS SG : rot -65:sc= -0.769 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -5.72! C(o=-9!,f=-15!) USER MOD Set 2.4: A 28 CYS SG : rot 109:sc= -0.268 USER MOD Single : A 14 LYS NZ :NH3+ -129:sc= 1.18 (180deg=-0.00436) USER MOD Single : A 17 ASN : amide:sc= -0.748 X(o=-0.75,f=-1.2!) 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= 0.00377 X(o=0.0038,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00499) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 178:sc= 0 (180deg=-0.0054) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -22.454 -0.002 7.593 1.00 1.00 N ATOM 210 CA VAL A 13 -23.826 -0.106 7.126 1.00 1.00 C ATOM 211 C VAL A 13 -24.777 0.033 8.316 1.00 1.00 C ATOM 212 O VAL A 13 -24.401 -0.249 9.453 1.00 1.00 O ATOM 213 CB VAL A 13 -24.018 -1.415 6.357 1.00 1.00 C ATOM 214 CG1 VAL A 13 -23.252 -1.390 5.033 1.00 1.00 C ATOM 215 CG2 VAL A 13 -23.604 -2.617 7.208 1.00 1.00 C ATOM 0 HA VAL A 13 -24.056 0.701 6.431 1.00 1.00 H new ATOM 0 HB VAL A 13 -25.079 -1.517 6.128 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -23.405 -2.332 4.506 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -23.615 -0.567 4.418 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -22.189 -1.253 5.230 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -23.750 -3.534 6.638 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -22.553 -2.524 7.482 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -24.213 -2.650 8.111 1.00 1.00 H new ATOM 225 N LYS A 14 -25.992 0.468 8.014 1.00 1.00 N ATOM 226 CA LYS A 14 -27.000 0.649 9.044 1.00 1.00 C ATOM 227 C LYS A 14 -28.259 -0.134 8.663 1.00 1.00 C ATOM 228 O LYS A 14 -28.609 -0.218 7.487 1.00 1.00 O ATOM 229 CB LYS A 14 -27.253 2.137 9.292 1.00 1.00 C ATOM 230 CG LYS A 14 -28.060 2.754 8.148 1.00 1.00 C ATOM 231 CD LYS A 14 -27.271 3.870 7.460 1.00 1.00 C ATOM 232 CE LYS A 14 -27.894 4.230 6.110 1.00 1.00 C ATOM 233 NZ LYS A 14 -29.191 4.916 6.304 1.00 1.00 N ATOM 0 H LYS A 14 -26.301 0.700 7.070 1.00 1.00 H new ATOM 0 HA LYS A 14 -26.649 0.247 9.994 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -27.790 2.267 10.232 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -26.302 2.659 9.394 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -28.315 1.983 7.421 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -28.999 3.152 8.534 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -27.248 4.752 8.100 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -26.238 3.554 7.315 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -27.216 4.874 5.550 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -28.039 3.327 5.517 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -29.919 4.452 5.724 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -29.464 4.866 7.306 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -29.103 5.912 6.018 1.00 1.00 H new ATOM 246 N CYS A 15 -28.904 -0.686 9.679 1.00 1.00 N ATOM 247 CA CYS A 15 -30.116 -1.459 9.465 1.00 1.00 C ATOM 248 C CYS A 15 -31.278 -0.484 9.265 1.00 1.00 C ATOM 249 O CYS A 15 -31.649 0.243 10.185 1.00 1.00 O ATOM 250 CB CYS A 15 -30.378 -2.430 10.618 1.00 1.00 C ATOM 251 SG CYS A 15 -31.851 -3.453 10.251 1.00 1.00 S ATOM 0 H CYS A 15 -28.611 -0.614 10.653 1.00 1.00 H new ATOM 0 HA CYS A 15 -30.004 -2.077 8.574 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -29.509 -3.070 10.770 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -30.531 -1.876 11.544 1.00 1.00 H new ATOM 0 HG CYS A 15 -31.809 -4.544 10.957 1.00 1.00 H new ATOM 256 N PHE A 16 -31.820 -0.500 8.056 1.00 1.00 N ATOM 257 CA PHE A 16 -32.933 0.373 7.723 1.00 1.00 C ATOM 258 C PHE A 16 -34.267 -0.266 8.112 1.00 1.00 C ATOM 259 O PHE A 16 -35.330 0.265 7.793 1.00 1.00 O ATOM 260 CB PHE A 16 -32.902 0.579 6.207 1.00 1.00 C ATOM 261 CG PHE A 16 -32.836 2.047 5.780 1.00 1.00 C ATOM 262 CD1 PHE A 16 -33.831 2.904 6.135 1.00 1.00 C ATOM 263 CD2 PHE A 16 -31.783 2.494 5.045 1.00 1.00 C ATOM 264 CE1 PHE A 16 -33.769 4.266 5.738 1.00 1.00 C ATOM 265 CE2 PHE A 16 -31.722 3.856 4.648 1.00 1.00 C ATOM 266 CZ PHE A 16 -32.716 4.713 5.003 1.00 1.00 C ATOM 0 H PHE A 16 -31.509 -1.104 7.295 1.00 1.00 H new ATOM 0 HA PHE A 16 -32.841 1.315 8.264 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -32.040 0.053 5.797 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -33.791 0.124 5.770 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -34.668 2.549 6.718 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -30.993 1.813 4.763 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -34.558 4.947 6.020 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -30.886 4.211 4.064 1.00 1.00 H new ATOM 0 HZ PHE A 16 -32.669 5.749 4.701 1.00 1.00 H new ATOM 276 N ASN A 17 -34.169 -1.397 8.795 1.00 1.00 N ATOM 277 CA ASN A 17 -35.355 -2.114 9.231 1.00 1.00 C ATOM 278 C ASN A 17 -35.666 -1.742 10.682 1.00 1.00 C ATOM 279 O ASN A 17 -36.816 -1.467 11.023 1.00 1.00 O ATOM 280 CB ASN A 17 -35.138 -3.627 9.167 1.00 1.00 C ATOM 281 CG ASN A 17 -36.448 -4.379 9.411 1.00 1.00 C ATOM 282 OD1 ASN A 17 -37.447 -3.818 9.830 1.00 1.00 O ATOM 283 ND2 ASN A 17 -36.387 -5.677 9.128 1.00 1.00 N ATOM 0 H ASN A 17 -33.286 -1.835 9.057 1.00 1.00 H new ATOM 0 HA ASN A 17 -36.177 -1.839 8.570 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -34.734 -3.899 8.192 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -34.400 -3.924 9.912 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -37.209 -6.267 9.259 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -35.518 -6.083 8.780 1.00 1.00 H new ATOM 290 N CYS A 18 -34.622 -1.746 11.498 1.00 1.00 N ATOM 291 CA CYS A 18 -34.770 -1.413 12.904 1.00 1.00 C ATOM 292 C CYS A 18 -34.246 0.009 13.118 1.00 1.00 C ATOM 293 O CYS A 18 -34.817 0.775 13.893 1.00 1.00 O ATOM 294 CB CYS A 18 -34.057 -2.425 13.803 1.00 1.00 C ATOM 295 SG CYS A 18 -32.306 -2.587 13.298 1.00 1.00 S ATOM 0 H CYS A 18 -33.670 -1.975 11.212 1.00 1.00 H new ATOM 0 HA CYS A 18 -35.823 -1.457 13.182 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -34.116 -2.104 14.843 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -34.553 -3.393 13.739 1.00 1.00 H new ATOM 0 HG CYS A 18 -32.244 -3.103 12.106 1.00 1.00 H new ATOM 300 N GLY A 19 -33.165 0.319 12.418 1.00 1.00 N ATOM 301 CA GLY A 19 -32.557 1.635 12.522 1.00 1.00 C ATOM 302 C GLY A 19 -31.225 1.566 13.270 1.00 1.00 C ATOM 303 O GLY A 19 -30.533 2.574 13.407 1.00 1.00 O ATOM 0 H GLY A 19 -32.694 -0.319 11.776 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -32.397 2.046 11.525 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -33.235 2.313 13.041 1.00 1.00 H new ATOM 307 N LYS A 20 -30.905 0.367 13.735 1.00 1.00 N ATOM 308 CA LYS A 20 -29.667 0.154 14.466 1.00 1.00 C ATOM 309 C LYS A 20 -28.502 0.084 13.477 1.00 1.00 C ATOM 310 O LYS A 20 -28.555 -0.663 12.502 1.00 1.00 O ATOM 311 CB LYS A 20 -29.783 -1.076 15.368 1.00 1.00 C ATOM 312 CG LYS A 20 -29.155 -0.813 16.738 1.00 1.00 C ATOM 313 CD LYS A 20 -28.265 -1.980 17.167 1.00 1.00 C ATOM 314 CE LYS A 20 -28.552 -2.386 18.614 1.00 1.00 C ATOM 315 NZ LYS A 20 -29.808 -3.165 18.695 1.00 1.00 N ATOM 0 H LYS A 20 -31.481 -0.467 13.620 1.00 1.00 H new ATOM 0 HA LYS A 20 -29.469 0.993 15.134 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -30.832 -1.344 15.491 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -29.290 -1.926 14.895 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -28.566 0.104 16.702 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -29.940 -0.659 17.478 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -28.432 -2.831 16.507 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -27.217 -1.699 17.066 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -27.724 -2.979 19.003 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -28.628 -1.496 19.239 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -29.988 -3.432 19.684 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -30.598 -2.587 18.344 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -29.722 -4.024 18.114 1.00 1.00 H new ATOM 328 N GLU A 21 -27.476 0.872 13.764 1.00 1.00 N ATOM 329 CA GLU A 21 -26.299 0.909 12.913 1.00 1.00 C ATOM 330 C GLU A 21 -25.370 -0.262 13.241 1.00 1.00 C ATOM 331 O GLU A 21 -25.095 -0.532 14.408 1.00 1.00 O ATOM 332 CB GLU A 21 -25.566 2.245 13.047 1.00 1.00 C ATOM 333 CG GLU A 21 -25.028 2.434 14.467 1.00 1.00 C ATOM 334 CD GLU A 21 -23.498 2.409 14.481 1.00 1.00 C ATOM 335 OE1 GLU A 21 -22.898 1.572 15.171 1.00 1.00 O ATOM 336 OE2 GLU A 21 -22.932 3.301 13.741 1.00 1.00 O ATOM 0 H GLU A 21 -27.436 1.490 14.574 1.00 1.00 H new ATOM 0 HA GLU A 21 -26.621 0.812 11.876 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -24.743 2.286 12.334 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -26.243 3.062 12.799 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -25.384 3.382 14.871 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -25.414 1.646 15.114 1.00 1.00 H new ATOM 344 N GLY A 22 -24.912 -0.925 12.189 1.00 1.00 N ATOM 345 CA GLY A 22 -24.019 -2.060 12.350 1.00 1.00 C ATOM 346 C GLY A 22 -24.349 -3.164 11.344 1.00 1.00 C ATOM 347 O GLY A 22 -23.450 -3.823 10.824 1.00 1.00 O ATOM 0 H GLY A 22 -25.143 -0.698 11.222 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -22.987 -1.737 12.215 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -24.101 -2.451 13.364 1.00 1.00 H new ATOM 351 N HIS A 23 -25.640 -3.331 11.099 1.00 1.00 N ATOM 352 CA HIS A 23 -26.099 -4.344 10.163 1.00 1.00 C ATOM 353 C HIS A 23 -27.037 -3.707 9.137 1.00 1.00 C ATOM 354 O HIS A 23 -27.260 -2.497 9.161 1.00 1.00 O ATOM 355 CB HIS A 23 -26.742 -5.517 10.906 1.00 1.00 C ATOM 356 CG HIS A 23 -28.079 -5.193 11.527 1.00 1.00 C ATOM 357 ND1 HIS A 23 -28.212 -4.377 12.637 1.00 1.00 N ATOM 358 CD2 HIS A 23 -29.340 -5.581 11.181 1.00 1.00 C ATOM 359 CE1 HIS A 23 -29.500 -4.286 12.937 1.00 1.00 C ATOM 360 NE2 HIS A 23 -30.197 -5.034 12.034 1.00 1.00 N ATOM 0 H HIS A 23 -26.383 -2.782 11.532 1.00 1.00 H new ATOM 0 HA HIS A 23 -25.248 -4.755 9.620 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -26.867 -6.348 10.212 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -26.062 -5.855 11.688 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -27.449 -3.923 13.139 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -29.598 -6.225 10.353 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -29.923 -3.719 13.753 1.00 1.00 H new ATOM 368 N ILE A 24 -27.562 -4.549 8.259 1.00 1.00 N ATOM 369 CA ILE A 24 -28.471 -4.083 7.226 1.00 1.00 C ATOM 370 C ILE A 24 -29.850 -4.708 7.446 1.00 1.00 C ATOM 371 O ILE A 24 -29.983 -5.681 8.186 1.00 1.00 O ATOM 372 CB ILE A 24 -27.888 -4.355 5.837 1.00 1.00 C ATOM 373 CG1 ILE A 24 -27.566 -5.840 5.658 1.00 1.00 C ATOM 374 CG2 ILE A 24 -26.670 -3.468 5.571 1.00 1.00 C ATOM 375 CD1 ILE A 24 -27.105 -6.133 4.229 1.00 1.00 C ATOM 0 H ILE A 24 -27.375 -5.552 8.242 1.00 1.00 H new ATOM 0 HA ILE A 24 -28.596 -3.002 7.289 1.00 1.00 H new ATOM 0 HB ILE A 24 -28.642 -4.098 5.093 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -26.788 -6.134 6.362 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -28.448 -6.437 5.889 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -26.275 -3.681 4.578 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -26.964 -2.420 5.628 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -25.902 -3.670 6.318 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -26.883 -7.195 4.129 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -27.895 -5.860 3.529 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -26.209 -5.553 4.010 1.00 1.00 H new ATOM 387 N ALA A 25 -30.841 -4.123 6.790 1.00 1.00 N ATOM 388 CA ALA A 25 -32.206 -4.609 6.906 1.00 1.00 C ATOM 389 C ALA A 25 -32.258 -6.075 6.469 1.00 1.00 C ATOM 390 O ALA A 25 -32.957 -6.883 7.078 1.00 1.00 O ATOM 391 CB ALA A 25 -33.137 -3.721 6.078 1.00 1.00 C ATOM 0 H ALA A 25 -30.726 -3.317 6.176 1.00 1.00 H new ATOM 0 HA ALA A 25 -32.545 -4.560 7.941 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -34.160 -4.086 6.165 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -33.084 -2.696 6.446 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -32.830 -3.748 5.032 1.00 1.00 H new ATOM 397 N LYS A 26 -31.509 -6.373 5.418 1.00 1.00 N ATOM 398 CA LYS A 26 -31.462 -7.727 4.892 1.00 1.00 C ATOM 399 C LYS A 26 -30.823 -8.650 5.932 1.00 1.00 C ATOM 400 O LYS A 26 -30.981 -9.868 5.865 1.00 1.00 O ATOM 401 CB LYS A 26 -30.758 -7.751 3.534 1.00 1.00 C ATOM 402 CG LYS A 26 -30.934 -9.107 2.849 1.00 1.00 C ATOM 403 CD LYS A 26 -29.800 -9.371 1.856 1.00 1.00 C ATOM 404 CE LYS A 26 -30.136 -8.801 0.476 1.00 1.00 C ATOM 405 NZ LYS A 26 -29.609 -9.681 -0.591 1.00 1.00 N ATOM 0 H LYS A 26 -30.930 -5.700 4.916 1.00 1.00 H new ATOM 0 HA LYS A 26 -32.470 -8.100 4.709 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -31.161 -6.963 2.898 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -29.697 -7.542 3.667 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -30.956 -9.897 3.599 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -31.891 -9.134 2.329 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -28.878 -8.922 2.224 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -29.623 -10.444 1.777 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -31.216 -8.699 0.371 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -29.711 -7.802 0.375 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -29.846 -9.279 -1.521 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -28.576 -9.757 -0.500 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -30.035 -10.626 -0.503 1.00 1.00 H new ATOM 418 N ASN A 27 -30.115 -8.035 6.868 1.00 1.00 N ATOM 419 CA ASN A 27 -29.452 -8.787 7.920 1.00 1.00 C ATOM 420 C ASN A 27 -30.127 -8.485 9.259 1.00 1.00 C ATOM 421 O ASN A 27 -29.523 -8.661 10.316 1.00 1.00 O ATOM 422 CB ASN A 27 -27.979 -8.392 8.033 1.00 1.00 C ATOM 423 CG ASN A 27 -27.080 -9.630 8.069 1.00 1.00 C ATOM 424 OD1 ASN A 27 -26.536 -10.064 7.067 1.00 1.00 O ATOM 425 ND2 ASN A 27 -26.957 -10.174 9.277 1.00 1.00 N ATOM 0 H ASN A 27 -29.986 -7.025 6.920 1.00 1.00 H new ATOM 0 HA ASN A 27 -29.524 -9.847 7.675 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -27.702 -7.762 7.188 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -27.826 -7.801 8.936 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -26.380 -11.005 9.406 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -27.440 -9.760 10.074 1.00 1.00 H new ATOM 432 N CYS A 28 -31.370 -8.035 9.171 1.00 1.00 N ATOM 433 CA CYS A 28 -32.134 -7.707 10.363 1.00 1.00 C ATOM 434 C CYS A 28 -32.740 -8.999 10.916 1.00 1.00 C ATOM 435 O CYS A 28 -33.621 -9.591 10.294 1.00 1.00 O ATOM 436 CB CYS A 28 -33.203 -6.652 10.077 1.00 1.00 C ATOM 437 SG CYS A 28 -33.943 -6.069 11.647 1.00 1.00 S ATOM 0 H CYS A 28 -31.867 -7.890 8.292 1.00 1.00 H new ATOM 0 HA CYS A 28 -31.474 -7.267 11.111 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -32.762 -5.812 9.539 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -33.977 -7.071 9.434 1.00 1.00 H new ATOM 0 HG CYS A 28 -33.559 -4.849 11.881 1.00 1.00 H new ATOM 561 N CYS A 36 -42.696 -12.702 5.619 1.00 1.00 N ATOM 562 CA CYS A 36 -42.178 -13.694 4.692 1.00 1.00 C ATOM 563 C CYS A 36 -40.678 -13.852 4.946 1.00 1.00 C ATOM 564 O CYS A 36 -39.905 -12.921 4.724 1.00 1.00 O ATOM 565 CB CYS A 36 -42.474 -13.319 3.238 1.00 1.00 C ATOM 566 SG CYS A 36 -42.085 -14.728 2.137 1.00 1.00 S ATOM 0 HA CYS A 36 -42.677 -14.648 4.861 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -43.523 -13.042 3.131 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -41.884 -12.449 2.951 1.00 1.00 H new ATOM 0 HG CYS A 36 -42.462 -15.837 2.701 1.00 1.00 H new ATOM 571 N TRP A 37 -40.310 -15.038 5.408 1.00 1.00 N ATOM 572 CA TRP A 37 -38.915 -15.330 5.694 1.00 1.00 C ATOM 573 C TRP A 37 -38.287 -15.924 4.432 1.00 1.00 C ATOM 574 O TRP A 37 -37.198 -16.492 4.484 1.00 1.00 O ATOM 575 CB TRP A 37 -38.786 -16.245 6.913 1.00 1.00 C ATOM 576 CG TRP A 37 -37.344 -16.466 7.376 1.00 1.00 C ATOM 577 CD1 TRP A 37 -36.610 -17.583 7.283 1.00 1.00 C ATOM 578 CD2 TRP A 37 -36.486 -15.494 8.010 1.00 1.00 C ATOM 579 NE1 TRP A 37 -35.347 -17.404 7.810 1.00 1.00 N ATOM 580 CE2 TRP A 37 -35.270 -16.093 8.266 1.00 1.00 C ATOM 581 CE3 TRP A 37 -36.731 -14.154 8.357 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -34.201 -15.427 8.879 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -35.653 -13.502 8.969 1.00 1.00 C ATOM 584 CH2 TRP A 37 -34.422 -14.091 9.233 1.00 1.00 C ATOM 0 H TRP A 37 -40.953 -15.808 5.591 1.00 1.00 H new ATOM 0 HA TRP A 37 -38.376 -14.419 5.955 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -39.360 -15.819 7.736 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -39.233 -17.211 6.678 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -36.962 -18.507 6.850 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -34.607 -18.104 7.856 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -37.675 -13.666 8.167 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -33.258 -15.918 9.068 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -35.788 -12.470 9.256 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -33.639 -13.520 9.710 1.00 1.00 H new ATOM 595 N LYS A 38 -39.002 -15.771 3.326 1.00 1.00 N ATOM 596 CA LYS A 38 -38.528 -16.285 2.053 1.00 1.00 C ATOM 597 C LYS A 38 -38.012 -15.125 1.199 1.00 1.00 C ATOM 598 O LYS A 38 -36.956 -15.229 0.577 1.00 1.00 O ATOM 599 CB LYS A 38 -39.618 -17.113 1.370 1.00 1.00 C ATOM 600 CG LYS A 38 -39.019 -18.050 0.319 1.00 1.00 C ATOM 601 CD LYS A 38 -38.442 -19.308 0.971 1.00 1.00 C ATOM 602 CE LYS A 38 -36.938 -19.418 0.712 1.00 1.00 C ATOM 603 NZ LYS A 38 -36.678 -19.729 -0.711 1.00 1.00 N ATOM 0 H LYS A 38 -39.905 -15.299 3.286 1.00 1.00 H new ATOM 0 HA LYS A 38 -37.691 -16.966 2.206 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -40.158 -17.696 2.116 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -40.343 -16.449 0.899 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -39.786 -18.330 -0.403 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -38.236 -17.530 -0.233 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -38.629 -19.284 2.045 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -38.948 -20.190 0.579 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -36.447 -18.483 0.981 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -36.510 -20.196 1.344 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -35.659 -19.884 -0.852 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -37.199 -20.588 -0.979 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -36.993 -18.934 -1.303 1.00 1.00 H new ATOM 616 N CYS A 39 -38.781 -14.046 1.198 1.00 1.00 N ATOM 617 CA CYS A 39 -38.415 -12.867 0.431 1.00 1.00 C ATOM 618 C CYS A 39 -37.977 -11.775 1.409 1.00 1.00 C ATOM 619 O CYS A 39 -37.187 -10.901 1.056 1.00 1.00 O ATOM 620 CB CYS A 39 -39.560 -12.400 -0.470 1.00 1.00 C ATOM 621 SG CYS A 39 -41.078 -12.156 0.522 1.00 1.00 S ATOM 0 H CYS A 39 -39.656 -13.963 1.716 1.00 1.00 H new ATOM 0 HA CYS A 39 -37.589 -13.107 -0.238 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -39.287 -11.469 -0.966 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -39.742 -13.137 -1.252 1.00 1.00 H new ATOM 0 HG CYS A 39 -41.432 -13.286 1.059 1.00 1.00 H new ATOM 626 N GLY A 40 -38.509 -11.861 2.619 1.00 1.00 N ATOM 627 CA GLY A 40 -38.183 -10.891 3.651 1.00 1.00 C ATOM 628 C GLY A 40 -39.266 -9.815 3.754 1.00 1.00 C ATOM 629 O GLY A 40 -39.234 -8.981 4.657 1.00 1.00 O ATOM 0 H GLY A 40 -39.164 -12.588 2.908 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -38.076 -11.397 4.610 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -37.223 -10.426 3.427 1.00 1.00 H new ATOM 633 N LYS A 41 -40.199 -9.868 2.815 1.00 1.00 N ATOM 634 CA LYS A 41 -41.290 -8.908 2.788 1.00 1.00 C ATOM 635 C LYS A 41 -42.208 -9.153 3.988 1.00 1.00 C ATOM 636 O LYS A 41 -42.805 -10.221 4.109 1.00 1.00 O ATOM 637 CB LYS A 41 -42.013 -8.956 1.441 1.00 1.00 C ATOM 638 CG LYS A 41 -42.156 -7.554 0.845 1.00 1.00 C ATOM 639 CD LYS A 41 -43.545 -7.357 0.234 1.00 1.00 C ATOM 640 CE LYS A 41 -44.121 -5.991 0.612 1.00 1.00 C ATOM 641 NZ LYS A 41 -45.574 -5.947 0.333 1.00 1.00 N ATOM 0 H LYS A 41 -40.222 -10.561 2.067 1.00 1.00 H new ATOM 0 HA LYS A 41 -40.906 -7.892 2.881 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -41.461 -9.594 0.751 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -42.999 -9.403 1.569 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -41.986 -6.806 1.620 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -41.394 -7.400 0.081 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -43.485 -7.443 -0.851 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -44.213 -8.146 0.579 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -43.941 -5.794 1.669 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -43.613 -5.207 0.050 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -45.950 -5.013 0.595 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -45.738 -6.114 -0.680 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -46.056 -6.682 0.888 1.00 1.00 H new ATOM 654 N GLU A 42 -42.292 -8.145 4.843 1.00 1.00 N ATOM 655 CA GLU A 42 -43.126 -8.236 6.029 1.00 1.00 C ATOM 656 C GLU A 42 -44.577 -7.892 5.685 1.00 1.00 C ATOM 657 O GLU A 42 -44.947 -6.719 5.645 1.00 1.00 O ATOM 658 CB GLU A 42 -42.597 -7.332 7.143 1.00 1.00 C ATOM 659 CG GLU A 42 -42.622 -5.863 6.716 1.00 1.00 C ATOM 660 CD GLU A 42 -41.238 -5.227 6.860 1.00 1.00 C ATOM 661 OE1 GLU A 42 -40.228 -5.945 6.915 1.00 1.00 O ATOM 662 OE2 GLU A 42 -41.233 -3.938 6.913 1.00 1.00 O ATOM 0 H GLU A 42 -41.796 -7.260 4.738 1.00 1.00 H new ATOM 0 HA GLU A 42 -43.093 -9.262 6.394 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -43.201 -7.464 8.041 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -41.578 -7.623 7.399 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -42.955 -5.787 5.681 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -43.343 -5.316 7.324 1.00 1.00 H new ATOM 670 N GLY A 43 -45.358 -8.934 5.444 1.00 1.00 N ATOM 671 CA GLY A 43 -46.760 -8.756 5.105 1.00 1.00 C ATOM 672 C GLY A 43 -47.417 -10.097 4.769 1.00 1.00 C ATOM 673 O GLY A 43 -48.345 -10.526 5.453 1.00 1.00 O ATOM 0 H GLY A 43 -45.047 -9.905 5.477 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -47.283 -8.289 5.940 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -46.849 -8.080 4.255 1.00 1.00 H new ATOM 677 N HIS A 44 -46.911 -10.720 3.715 1.00 1.00 N ATOM 678 CA HIS A 44 -47.437 -12.003 3.280 1.00 1.00 C ATOM 679 C HIS A 44 -46.637 -13.133 3.931 1.00 1.00 C ATOM 680 O HIS A 44 -45.484 -12.942 4.313 1.00 1.00 O ATOM 681 CB HIS A 44 -47.455 -12.093 1.753 1.00 1.00 C ATOM 682 CG HIS A 44 -46.083 -12.150 1.125 1.00 1.00 C ATOM 683 ND1 HIS A 44 -45.539 -11.093 0.416 1.00 1.00 N ATOM 684 CD2 HIS A 44 -45.152 -13.146 1.107 1.00 1.00 C ATOM 685 CE1 HIS A 44 -44.334 -11.449 -0.006 1.00 1.00 C ATOM 686 NE2 HIS A 44 -44.096 -12.722 0.423 1.00 1.00 N ATOM 0 H HIS A 44 -46.142 -10.360 3.149 1.00 1.00 H new ATOM 0 HA HIS A 44 -48.473 -12.104 3.604 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -48.015 -12.980 1.458 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -47.990 -11.231 1.355 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -45.256 -14.116 1.571 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -43.659 -10.838 -0.587 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -43.247 -13.259 0.247 1.00 1.00 H new ATOM 694 N GLN A 45 -47.282 -14.285 4.038 1.00 1.00 N ATOM 695 CA GLN A 45 -46.645 -15.446 4.636 1.00 1.00 C ATOM 696 C GLN A 45 -45.951 -16.284 3.561 1.00 1.00 C ATOM 697 O GLN A 45 -46.094 -16.013 2.370 1.00 1.00 O ATOM 698 CB GLN A 45 -47.659 -16.287 5.416 1.00 1.00 C ATOM 699 CG GLN A 45 -48.533 -15.403 6.308 1.00 1.00 C ATOM 700 CD GLN A 45 -47.827 -15.088 7.628 1.00 1.00 C ATOM 701 OE1 GLN A 45 -46.972 -14.222 7.713 1.00 1.00 O ATOM 702 NE2 GLN A 45 -48.231 -15.837 8.650 1.00 1.00 N ATOM 0 H GLN A 45 -48.239 -14.439 3.721 1.00 1.00 H new ATOM 0 HA GLN A 45 -45.890 -15.098 5.342 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -48.288 -16.843 4.720 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -47.134 -17.021 6.027 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -48.769 -14.475 5.787 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -49.479 -15.905 6.508 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -48.952 -16.545 8.510 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -47.820 -15.703 9.574 1.00 1.00 H new ATOM 711 N MET A 46 -45.213 -17.284 4.020 1.00 1.00 N ATOM 712 CA MET A 46 -44.495 -18.163 3.112 1.00 1.00 C ATOM 713 C MET A 46 -45.456 -18.844 2.135 1.00 1.00 C ATOM 714 O MET A 46 -45.129 -19.025 0.963 1.00 1.00 O ATOM 715 CB MET A 46 -43.746 -19.227 3.917 1.00 1.00 C ATOM 716 CG MET A 46 -44.711 -20.041 4.781 1.00 1.00 C ATOM 717 SD MET A 46 -43.813 -21.289 5.688 1.00 1.00 S ATOM 718 CE MET A 46 -43.243 -20.317 7.072 1.00 1.00 C ATOM 0 H MET A 46 -45.097 -17.505 5.009 1.00 1.00 H new ATOM 0 HA MET A 46 -43.788 -17.564 2.539 1.00 1.00 H new ATOM 0 HB2 MET A 46 -43.211 -19.891 3.239 1.00 1.00 H new ATOM 0 HB3 MET A 46 -42.999 -18.750 4.551 1.00 1.00 H new ATOM 0 HG2 MET A 46 -45.236 -19.383 5.474 1.00 1.00 H new ATOM 0 HG3 MET A 46 -45.468 -20.510 4.152 1.00 1.00 H new ATOM 0 HE1 MET A 46 -42.690 -20.955 7.761 1.00 1.00 H new ATOM 0 HE2 MET A 46 -42.592 -19.520 6.713 1.00 1.00 H new ATOM 0 HE3 MET A 46 -44.099 -19.882 7.588 1.00 1.00 H new ATOM 728 N LYS A 47 -46.621 -19.202 2.653 1.00 1.00 N ATOM 729 CA LYS A 47 -47.631 -19.859 1.841 1.00 1.00 C ATOM 730 C LYS A 47 -48.149 -18.878 0.787 1.00 1.00 C ATOM 731 O LYS A 47 -48.671 -19.291 -0.248 1.00 1.00 O ATOM 732 CB LYS A 47 -48.731 -20.447 2.726 1.00 1.00 C ATOM 733 CG LYS A 47 -49.234 -21.779 2.165 1.00 1.00 C ATOM 734 CD LYS A 47 -50.256 -21.553 1.049 1.00 1.00 C ATOM 735 CE LYS A 47 -51.283 -22.687 1.008 1.00 1.00 C ATOM 736 NZ LYS A 47 -51.777 -22.889 -0.372 1.00 1.00 N ATOM 0 H LYS A 47 -46.888 -19.050 3.625 1.00 1.00 H new ATOM 0 HA LYS A 47 -47.199 -20.704 1.306 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -48.349 -20.595 3.736 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -49.560 -19.743 2.798 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -48.393 -22.357 1.781 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -49.686 -22.367 2.964 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -50.765 -20.602 1.204 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -49.743 -21.487 0.089 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -50.832 -23.608 1.377 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -52.118 -22.454 1.669 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -52.473 -23.662 -0.382 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -52.226 -22.014 -0.712 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -50.980 -23.133 -0.994 1.00 1.00 H new ATOM 749 N ASP A 48 -47.986 -17.598 1.085 1.00 1.00 N ATOM 750 CA ASP A 48 -48.430 -16.555 0.176 1.00 1.00 C ATOM 751 C ASP A 48 -47.211 -15.884 -0.459 1.00 1.00 C ATOM 752 O ASP A 48 -47.313 -14.782 -0.995 1.00 1.00 O ATOM 753 CB ASP A 48 -49.227 -15.480 0.919 1.00 1.00 C ATOM 754 CG ASP A 48 -49.868 -14.417 0.024 1.00 1.00 C ATOM 755 OD1 ASP A 48 -49.221 -13.434 -0.364 1.00 1.00 O ATOM 756 OD2 ASP A 48 -51.104 -14.632 -0.279 1.00 1.00 O ATOM 0 H ASP A 48 -47.552 -17.259 1.944 1.00 1.00 H new ATOM 0 HA ASP A 48 -49.064 -17.016 -0.582 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -50.011 -15.966 1.499 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -48.566 -14.985 1.630 1.00 1.00 H new ATOM 762 N CYS A 49 -46.085 -16.578 -0.379 1.00 1.00 N ATOM 763 CA CYS A 49 -44.847 -16.064 -0.939 1.00 1.00 C ATOM 764 C CYS A 49 -44.924 -16.182 -2.463 1.00 1.00 C ATOM 765 O CYS A 49 -44.876 -17.284 -3.007 1.00 1.00 O ATOM 766 CB CYS A 49 -43.625 -16.789 -0.372 1.00 1.00 C ATOM 767 SG CYS A 49 -42.090 -15.992 -0.971 1.00 1.00 S ATOM 0 H CYS A 49 -46.004 -17.492 0.066 1.00 1.00 H new ATOM 0 HA CYS A 49 -44.727 -15.017 -0.662 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -43.653 -16.769 0.717 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -43.642 -17.837 -0.672 1.00 1.00 H new ATOM 0 HG CYS A 49 -41.628 -15.195 -0.053 1.00 1.00 H new