USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 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 100:sc= -0.121 USER MOD Set 1.2: A 39 CYS SG : rot -60:sc= -4.49! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -7.62! C(o=-12!,f=-22!) USER MOD Set 1.4: A 49 CYS SG : rot 93:sc= 0.0866 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -1.66! USER MOD Set 2.2: A 17 ASN : amide:sc= -0.419 K(o=-12,f=-13) USER MOD Set 2.3: A 18 CYS SG : rot -57:sc= -1.62 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -7.18! C(o=-12!,f=-18!) USER MOD Set 2.5: A 28 CYS SG : rot 62:sc= -0.741 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= -0.726 X(o=-0.73,f=-0.29) 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 X(o=0,f=-0.31) 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 209 N VAL A 13 -13.730 -9.383 -10.926 1.00 1.00 N ATOM 210 CA VAL A 13 -14.227 -8.191 -11.592 1.00 1.00 C ATOM 211 C VAL A 13 -15.568 -7.789 -10.975 1.00 1.00 C ATOM 212 O VAL A 13 -16.261 -8.621 -10.392 1.00 1.00 O ATOM 213 CB VAL A 13 -14.311 -8.430 -13.101 1.00 1.00 C ATOM 214 CG1 VAL A 13 -12.922 -8.384 -13.741 1.00 1.00 C ATOM 215 CG2 VAL A 13 -15.012 -9.755 -13.407 1.00 1.00 C ATOM 0 HA VAL A 13 -13.539 -7.358 -11.447 1.00 1.00 H new ATOM 0 HB VAL A 13 -14.907 -7.627 -13.535 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -13.010 -8.557 -14.814 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -12.473 -7.406 -13.566 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -12.292 -9.156 -13.299 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -15.059 -9.901 -14.486 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -14.455 -10.575 -12.954 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -16.023 -9.734 -12.999 1.00 1.00 H new ATOM 225 N LYS A 14 -15.894 -6.514 -11.125 1.00 1.00 N ATOM 226 CA LYS A 14 -17.139 -5.991 -10.590 1.00 1.00 C ATOM 227 C LYS A 14 -17.845 -5.164 -11.666 1.00 1.00 C ATOM 228 O LYS A 14 -17.261 -4.236 -12.222 1.00 1.00 O ATOM 229 CB LYS A 14 -16.885 -5.222 -9.292 1.00 1.00 C ATOM 230 CG LYS A 14 -16.435 -3.789 -9.583 1.00 1.00 C ATOM 231 CD LYS A 14 -16.232 -3.003 -8.286 1.00 1.00 C ATOM 232 CE LYS A 14 -17.366 -1.999 -8.069 1.00 1.00 C ATOM 233 NZ LYS A 14 -17.550 -1.729 -6.626 1.00 1.00 N ATOM 0 H LYS A 14 -15.317 -5.827 -11.610 1.00 1.00 H new ATOM 0 HA LYS A 14 -17.810 -6.807 -10.323 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -17.794 -5.207 -8.690 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -16.123 -5.734 -8.705 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -15.505 -3.805 -10.152 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -17.180 -3.289 -10.202 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -16.185 -3.692 -7.443 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -15.278 -2.477 -8.321 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -17.142 -1.070 -8.593 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -18.291 -2.389 -8.493 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -18.323 -1.046 -6.497 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -17.785 -2.615 -6.134 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -16.671 -1.336 -6.232 1.00 1.00 H new ATOM 246 N CYS A 15 -19.091 -5.531 -11.927 1.00 1.00 N ATOM 247 CA CYS A 15 -19.882 -4.835 -12.927 1.00 1.00 C ATOM 248 C CYS A 15 -20.099 -3.397 -12.452 1.00 1.00 C ATOM 249 O CYS A 15 -20.738 -3.168 -11.427 1.00 1.00 O ATOM 250 CB CYS A 15 -21.206 -5.552 -13.201 1.00 1.00 C ATOM 251 SG CYS A 15 -22.228 -4.561 -14.351 1.00 1.00 S ATOM 0 H CYS A 15 -19.572 -6.302 -11.463 1.00 1.00 H new ATOM 0 HA CYS A 15 -19.347 -4.826 -13.876 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -21.014 -6.536 -13.628 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -21.744 -5.709 -12.266 1.00 1.00 H new ATOM 0 HG CYS A 15 -23.081 -5.337 -14.952 1.00 1.00 H new ATOM 256 N PHE A 16 -19.555 -2.465 -13.221 1.00 1.00 N ATOM 257 CA PHE A 16 -19.681 -1.056 -12.891 1.00 1.00 C ATOM 258 C PHE A 16 -20.976 -0.473 -13.462 1.00 1.00 C ATOM 259 O PHE A 16 -21.132 0.745 -13.538 1.00 1.00 O ATOM 260 CB PHE A 16 -18.489 -0.339 -13.528 1.00 1.00 C ATOM 261 CG PHE A 16 -18.331 1.118 -13.089 1.00 1.00 C ATOM 262 CD1 PHE A 16 -17.924 1.406 -11.823 1.00 1.00 C ATOM 263 CD2 PHE A 16 -18.598 2.125 -13.963 1.00 1.00 C ATOM 264 CE1 PHE A 16 -17.778 2.758 -11.415 1.00 1.00 C ATOM 265 CE2 PHE A 16 -18.452 3.477 -13.554 1.00 1.00 C ATOM 266 CZ PHE A 16 -18.045 3.765 -12.289 1.00 1.00 C ATOM 0 H PHE A 16 -19.026 -2.658 -14.071 1.00 1.00 H new ATOM 0 HA PHE A 16 -19.702 -0.928 -11.809 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -17.577 -0.883 -13.281 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -18.596 -0.371 -14.612 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -17.712 0.606 -11.129 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -18.921 1.897 -14.968 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -17.455 2.987 -10.410 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -18.664 4.277 -14.248 1.00 1.00 H new ATOM 0 HZ PHE A 16 -17.934 4.793 -11.978 1.00 1.00 H new ATOM 276 N ASN A 17 -21.871 -1.370 -13.849 1.00 1.00 N ATOM 277 CA ASN A 17 -23.147 -0.960 -14.410 1.00 1.00 C ATOM 278 C ASN A 17 -24.255 -1.217 -13.387 1.00 1.00 C ATOM 279 O ASN A 17 -25.092 -0.349 -13.142 1.00 1.00 O ATOM 280 CB ASN A 17 -23.475 -1.758 -15.673 1.00 1.00 C ATOM 281 CG ASN A 17 -24.573 -1.071 -16.487 1.00 1.00 C ATOM 282 OD1 ASN A 17 -25.249 -0.166 -16.025 1.00 1.00 O ATOM 283 ND2 ASN A 17 -24.712 -1.549 -17.720 1.00 1.00 N ATOM 0 H ASN A 17 -21.738 -2.379 -13.785 1.00 1.00 H new ATOM 0 HA ASN A 17 -23.081 0.099 -14.660 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -22.578 -1.865 -16.283 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -23.796 -2.763 -15.399 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -25.418 -1.156 -18.343 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -24.112 -2.308 -18.043 1.00 1.00 H new ATOM 290 N CYS A 18 -24.226 -2.413 -12.819 1.00 1.00 N ATOM 291 CA CYS A 18 -25.218 -2.796 -11.828 1.00 1.00 C ATOM 292 C CYS A 18 -24.552 -2.781 -10.451 1.00 1.00 C ATOM 293 O CYS A 18 -25.208 -2.525 -9.443 1.00 1.00 O ATOM 294 CB CYS A 18 -25.841 -4.156 -12.147 1.00 1.00 C ATOM 295 SG CYS A 18 -24.529 -5.424 -12.300 1.00 1.00 S ATOM 0 H CYS A 18 -23.531 -3.130 -13.026 1.00 1.00 H new ATOM 0 HA CYS A 18 -26.042 -2.082 -11.839 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -26.541 -4.438 -11.361 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -26.410 -4.096 -13.074 1.00 1.00 H new ATOM 0 HG CYS A 18 -23.684 -5.065 -13.221 1.00 1.00 H new ATOM 300 N GLY A 19 -23.257 -3.059 -10.452 1.00 1.00 N ATOM 301 CA GLY A 19 -22.494 -3.082 -9.215 1.00 1.00 C ATOM 302 C GLY A 19 -22.442 -4.494 -8.629 1.00 1.00 C ATOM 303 O GLY A 19 -22.267 -4.663 -7.424 1.00 1.00 O ATOM 0 H GLY A 19 -22.716 -3.270 -11.290 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -21.481 -2.724 -9.401 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -22.945 -2.401 -8.493 1.00 1.00 H new ATOM 307 N LYS A 20 -22.596 -5.472 -9.510 1.00 1.00 N ATOM 308 CA LYS A 20 -22.568 -6.864 -9.095 1.00 1.00 C ATOM 309 C LYS A 20 -21.167 -7.433 -9.327 1.00 1.00 C ATOM 310 O LYS A 20 -20.617 -7.311 -10.421 1.00 1.00 O ATOM 311 CB LYS A 20 -23.676 -7.654 -9.794 1.00 1.00 C ATOM 312 CG LYS A 20 -25.044 -7.335 -9.186 1.00 1.00 C ATOM 313 CD LYS A 20 -26.115 -8.292 -9.714 1.00 1.00 C ATOM 314 CE LYS A 20 -27.152 -7.544 -10.554 1.00 1.00 C ATOM 315 NZ LYS A 20 -28.462 -7.527 -9.865 1.00 1.00 N ATOM 0 H LYS A 20 -22.741 -5.328 -10.509 1.00 1.00 H new ATOM 0 HA LYS A 20 -22.774 -6.947 -8.028 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -23.682 -7.415 -10.858 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -23.476 -8.722 -9.708 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -24.989 -7.408 -8.100 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -25.321 -6.308 -9.423 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -25.647 -9.071 -10.316 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -26.608 -8.788 -8.878 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -26.815 -6.523 -10.733 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -27.253 -8.022 -11.528 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -29.155 -7.016 -10.448 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -28.789 -8.503 -9.716 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -28.365 -7.050 -8.946 1.00 1.00 H new ATOM 328 N GLU A 21 -20.629 -8.042 -8.281 1.00 1.00 N ATOM 329 CA GLU A 21 -19.302 -8.630 -8.357 1.00 1.00 C ATOM 330 C GLU A 21 -19.364 -9.988 -9.059 1.00 1.00 C ATOM 331 O GLU A 21 -20.027 -10.908 -8.583 1.00 1.00 O ATOM 332 CB GLU A 21 -18.679 -8.760 -6.966 1.00 1.00 C ATOM 333 CG GLU A 21 -19.501 -9.701 -6.083 1.00 1.00 C ATOM 334 CD GLU A 21 -19.788 -9.065 -4.721 1.00 1.00 C ATOM 335 OE1 GLU A 21 -20.960 -8.904 -4.348 1.00 1.00 O ATOM 336 OE2 GLU A 21 -18.743 -8.734 -4.043 1.00 1.00 O ATOM 0 H GLU A 21 -21.088 -8.141 -7.376 1.00 1.00 H new ATOM 0 HA GLU A 21 -18.665 -7.968 -8.943 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -17.660 -9.136 -7.054 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -18.617 -7.778 -6.498 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -20.440 -9.944 -6.580 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -18.962 -10.638 -5.944 1.00 1.00 H new ATOM 344 N GLY A 22 -18.662 -10.070 -10.181 1.00 1.00 N ATOM 345 CA GLY A 22 -18.629 -11.300 -10.953 1.00 1.00 C ATOM 346 C GLY A 22 -18.444 -11.007 -12.443 1.00 1.00 C ATOM 347 O GLY A 22 -17.548 -11.558 -13.082 1.00 1.00 O ATOM 0 H GLY A 22 -18.113 -9.305 -10.573 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -17.816 -11.934 -10.600 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -19.555 -11.855 -10.800 1.00 1.00 H new ATOM 351 N HIS A 23 -19.305 -10.139 -12.954 1.00 1.00 N ATOM 352 CA HIS A 23 -19.248 -9.766 -14.357 1.00 1.00 C ATOM 353 C HIS A 23 -18.790 -8.311 -14.483 1.00 1.00 C ATOM 354 O HIS A 23 -18.853 -7.551 -13.518 1.00 1.00 O ATOM 355 CB HIS A 23 -20.590 -10.027 -15.044 1.00 1.00 C ATOM 356 CG HIS A 23 -21.667 -9.031 -14.685 1.00 1.00 C ATOM 357 ND1 HIS A 23 -22.456 -9.156 -13.555 1.00 1.00 N ATOM 358 CD2 HIS A 23 -22.076 -7.894 -15.318 1.00 1.00 C ATOM 359 CE1 HIS A 23 -23.300 -8.134 -13.519 1.00 1.00 C ATOM 360 NE2 HIS A 23 -23.063 -7.354 -14.613 1.00 1.00 N ATOM 0 H HIS A 23 -20.046 -9.683 -12.421 1.00 1.00 H new ATOM 0 HA HIS A 23 -18.516 -10.387 -14.873 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -20.442 -10.014 -16.124 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -20.933 -11.028 -14.781 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -22.398 -9.907 -12.867 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -21.667 -7.500 -16.236 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -24.044 -7.951 -12.758 1.00 1.00 H new ATOM 368 N ILE A 24 -18.340 -7.968 -15.681 1.00 1.00 N ATOM 369 CA ILE A 24 -17.872 -6.618 -15.946 1.00 1.00 C ATOM 370 C ILE A 24 -19.019 -5.790 -16.528 1.00 1.00 C ATOM 371 O ILE A 24 -19.978 -6.343 -17.064 1.00 1.00 O ATOM 372 CB ILE A 24 -16.624 -6.648 -16.830 1.00 1.00 C ATOM 373 CG1 ILE A 24 -16.872 -7.460 -18.103 1.00 1.00 C ATOM 374 CG2 ILE A 24 -15.411 -7.160 -16.050 1.00 1.00 C ATOM 375 CD1 ILE A 24 -15.784 -7.193 -19.145 1.00 1.00 C ATOM 0 H ILE A 24 -18.290 -8.601 -16.479 1.00 1.00 H new ATOM 0 HA ILE A 24 -17.566 -6.132 -15.020 1.00 1.00 H new ATOM 0 HB ILE A 24 -16.400 -5.627 -17.139 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -16.896 -8.523 -17.862 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -17.847 -7.205 -18.517 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -14.538 -7.171 -16.702 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -15.221 -6.504 -15.200 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -15.609 -8.170 -15.691 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -15.984 -7.783 -20.040 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -15.779 -6.134 -19.402 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -14.813 -7.472 -18.737 1.00 1.00 H new ATOM 387 N ALA A 25 -18.882 -4.478 -16.404 1.00 1.00 N ATOM 388 CA ALA A 25 -19.895 -3.569 -16.912 1.00 1.00 C ATOM 389 C ALA A 25 -20.055 -3.780 -18.419 1.00 1.00 C ATOM 390 O ALA A 25 -21.171 -3.769 -18.935 1.00 1.00 O ATOM 391 CB ALA A 25 -19.510 -2.129 -16.563 1.00 1.00 C ATOM 0 H ALA A 25 -18.085 -4.023 -15.959 1.00 1.00 H new ATOM 0 HA ALA A 25 -20.860 -3.771 -16.447 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -20.270 -1.447 -16.944 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -19.438 -2.024 -15.480 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -18.548 -1.890 -17.016 1.00 1.00 H new ATOM 397 N LYS A 26 -18.923 -3.968 -19.081 1.00 1.00 N ATOM 398 CA LYS A 26 -18.924 -4.181 -20.518 1.00 1.00 C ATOM 399 C LYS A 26 -19.654 -5.488 -20.835 1.00 1.00 C ATOM 400 O LYS A 26 -20.076 -5.709 -21.969 1.00 1.00 O ATOM 401 CB LYS A 26 -17.498 -4.125 -21.069 1.00 1.00 C ATOM 402 CG LYS A 26 -17.499 -4.162 -22.599 1.00 1.00 C ATOM 403 CD LYS A 26 -17.065 -5.536 -23.114 1.00 1.00 C ATOM 404 CE LYS A 26 -18.222 -6.248 -23.819 1.00 1.00 C ATOM 405 NZ LYS A 26 -17.738 -6.948 -25.029 1.00 1.00 N ATOM 0 H LYS A 26 -17.999 -3.977 -18.649 1.00 1.00 H new ATOM 0 HA LYS A 26 -19.467 -3.381 -21.021 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -17.007 -3.215 -20.724 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -16.922 -4.965 -20.682 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -18.496 -3.928 -22.971 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -16.827 -3.396 -22.985 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -16.229 -5.422 -23.804 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -16.711 -6.145 -22.282 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -18.686 -6.963 -23.139 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -18.990 -5.524 -24.093 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -18.535 -7.426 -25.496 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -17.316 -6.259 -25.684 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -17.022 -7.652 -24.759 1.00 1.00 H new ATOM 418 N ASN A 27 -19.781 -6.321 -19.812 1.00 1.00 N ATOM 419 CA ASN A 27 -20.452 -7.600 -19.967 1.00 1.00 C ATOM 420 C ASN A 27 -21.704 -7.624 -19.087 1.00 1.00 C ATOM 421 O ASN A 27 -22.118 -8.683 -18.619 1.00 1.00 O ATOM 422 CB ASN A 27 -19.547 -8.754 -19.532 1.00 1.00 C ATOM 423 CG ASN A 27 -20.015 -10.077 -20.140 1.00 1.00 C ATOM 424 OD1 ASN A 27 -19.774 -10.378 -21.298 1.00 1.00 O ATOM 425 ND2 ASN A 27 -20.696 -10.849 -19.298 1.00 1.00 N ATOM 0 H ASN A 27 -19.430 -6.135 -18.873 1.00 1.00 H new ATOM 0 HA ASN A 27 -20.709 -7.720 -21.020 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -18.521 -8.552 -19.839 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -19.546 -8.830 -18.445 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -21.051 -11.753 -19.609 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -20.863 -10.537 -18.341 1.00 1.00 H new ATOM 432 N CYS A 28 -22.271 -6.443 -18.888 1.00 1.00 N ATOM 433 CA CYS A 28 -23.467 -6.315 -18.073 1.00 1.00 C ATOM 434 C CYS A 28 -24.670 -6.751 -18.913 1.00 1.00 C ATOM 435 O CYS A 28 -25.090 -6.034 -19.819 1.00 1.00 O ATOM 436 CB CYS A 28 -23.634 -4.893 -17.532 1.00 1.00 C ATOM 437 SG CYS A 28 -25.162 -4.779 -16.532 1.00 1.00 S ATOM 0 H CYS A 28 -21.924 -5.566 -19.277 1.00 1.00 H new ATOM 0 HA CYS A 28 -23.384 -6.959 -17.197 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -22.771 -4.623 -16.924 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -23.677 -4.183 -18.358 1.00 1.00 H new ATOM 0 HG CYS A 28 -25.074 -5.580 -15.512 1.00 1.00 H new ATOM 561 N CYS A 36 -36.099 3.229 -11.478 1.00 1.00 N ATOM 562 CA CYS A 36 -35.505 3.834 -10.298 1.00 1.00 C ATOM 563 C CYS A 36 -36.328 3.417 -9.078 1.00 1.00 C ATOM 564 O CYS A 36 -37.497 3.783 -8.958 1.00 1.00 O ATOM 565 CB CYS A 36 -35.411 5.356 -10.430 1.00 1.00 C ATOM 566 SG CYS A 36 -34.383 6.039 -9.079 1.00 1.00 S ATOM 0 HA CYS A 36 -34.480 3.481 -10.181 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -34.979 5.620 -11.395 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -36.408 5.794 -10.396 1.00 1.00 H new ATOM 0 HG CYS A 36 -33.184 6.276 -9.523 1.00 1.00 H new ATOM 571 N TRP A 37 -35.687 2.657 -8.203 1.00 1.00 N ATOM 572 CA TRP A 37 -36.345 2.185 -6.997 1.00 1.00 C ATOM 573 C TRP A 37 -36.092 3.210 -5.889 1.00 1.00 C ATOM 574 O TRP A 37 -36.316 2.927 -4.713 1.00 1.00 O ATOM 575 CB TRP A 37 -35.872 0.778 -6.628 1.00 1.00 C ATOM 576 CG TRP A 37 -36.929 -0.067 -5.913 1.00 1.00 C ATOM 577 CD1 TRP A 37 -38.262 0.012 -6.025 1.00 1.00 C ATOM 578 CD2 TRP A 37 -36.685 -1.128 -4.966 1.00 1.00 C ATOM 579 NE1 TRP A 37 -38.892 -0.917 -5.223 1.00 1.00 N ATOM 580 CE2 TRP A 37 -37.903 -1.632 -4.559 1.00 1.00 C ATOM 581 CE3 TRP A 37 -35.475 -1.645 -4.471 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -38.030 -2.678 -3.637 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -35.619 -2.691 -3.551 1.00 1.00 C ATOM 584 CH2 TRP A 37 -36.838 -3.209 -3.130 1.00 1.00 C ATOM 0 H TRP A 37 -34.718 2.356 -8.305 1.00 1.00 H new ATOM 0 HA TRP A 37 -37.420 2.098 -7.154 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -35.561 0.261 -7.536 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -34.992 0.857 -5.989 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -38.778 0.714 -6.663 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -39.899 -1.054 -5.134 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -34.511 -1.266 -4.776 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -38.995 -3.055 -3.333 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -34.720 -3.126 -3.140 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -36.866 -4.018 -2.415 1.00 1.00 H new ATOM 595 N LYS A 38 -35.629 4.380 -6.304 1.00 1.00 N ATOM 596 CA LYS A 38 -35.344 5.449 -5.362 1.00 1.00 C ATOM 597 C LYS A 38 -36.457 6.496 -5.432 1.00 1.00 C ATOM 598 O LYS A 38 -36.930 6.975 -4.403 1.00 1.00 O ATOM 599 CB LYS A 38 -33.945 6.020 -5.607 1.00 1.00 C ATOM 600 CG LYS A 38 -33.435 6.768 -4.373 1.00 1.00 C ATOM 601 CD LYS A 38 -33.275 5.819 -3.184 1.00 1.00 C ATOM 602 CE LYS A 38 -31.848 5.864 -2.634 1.00 1.00 C ATOM 603 NZ LYS A 38 -31.733 5.021 -1.423 1.00 1.00 N ATOM 0 H LYS A 38 -35.444 4.611 -7.280 1.00 1.00 H new ATOM 0 HA LYS A 38 -35.332 5.065 -4.342 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -33.257 5.212 -5.857 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -33.968 6.695 -6.462 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -32.478 7.239 -4.598 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -34.130 7.567 -4.114 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -33.980 6.092 -2.399 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -33.518 4.802 -3.491 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -31.148 5.517 -3.394 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -31.576 6.892 -2.396 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -30.758 5.063 -1.062 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -32.387 5.370 -0.694 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -31.972 4.037 -1.661 1.00 1.00 H new ATOM 616 N CYS A 39 -36.842 6.822 -6.657 1.00 1.00 N ATOM 617 CA CYS A 39 -37.891 7.804 -6.876 1.00 1.00 C ATOM 618 C CYS A 39 -39.142 7.070 -7.363 1.00 1.00 C ATOM 619 O CYS A 39 -40.259 7.548 -7.174 1.00 1.00 O ATOM 620 CB CYS A 39 -37.450 8.893 -7.856 1.00 1.00 C ATOM 621 SG CYS A 39 -36.784 8.132 -9.380 1.00 1.00 S ATOM 0 H CYS A 39 -36.446 6.424 -7.509 1.00 1.00 H new ATOM 0 HA CYS A 39 -38.114 8.317 -5.941 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -38.295 9.537 -8.101 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -36.691 9.524 -7.393 1.00 1.00 H new ATOM 0 HG CYS A 39 -35.767 7.380 -9.081 1.00 1.00 H new ATOM 626 N GLY A 40 -38.912 5.921 -7.981 1.00 1.00 N ATOM 627 CA GLY A 40 -40.007 5.116 -8.497 1.00 1.00 C ATOM 628 C GLY A 40 -40.283 5.444 -9.965 1.00 1.00 C ATOM 629 O GLY A 40 -41.336 5.094 -10.496 1.00 1.00 O ATOM 0 H GLY A 40 -37.984 5.528 -8.136 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -39.764 4.058 -8.396 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -40.905 5.295 -7.906 1.00 1.00 H new ATOM 633 N LYS A 41 -39.319 6.111 -10.581 1.00 1.00 N ATOM 634 CA LYS A 41 -39.445 6.490 -11.978 1.00 1.00 C ATOM 635 C LYS A 41 -38.686 5.483 -12.845 1.00 1.00 C ATOM 636 O LYS A 41 -37.496 5.251 -12.637 1.00 1.00 O ATOM 637 CB LYS A 41 -38.997 7.938 -12.184 1.00 1.00 C ATOM 638 CG LYS A 41 -40.169 8.818 -12.622 1.00 1.00 C ATOM 639 CD LYS A 41 -40.768 9.566 -11.429 1.00 1.00 C ATOM 640 CE LYS A 41 -42.123 10.180 -11.791 1.00 1.00 C ATOM 641 NZ LYS A 41 -43.209 9.197 -11.580 1.00 1.00 N ATOM 0 H LYS A 41 -38.446 6.399 -10.138 1.00 1.00 H new ATOM 0 HA LYS A 41 -40.489 6.457 -12.288 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -38.572 8.326 -11.258 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -38.209 7.975 -12.936 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -39.831 9.533 -13.372 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -40.936 8.202 -13.092 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -40.887 8.882 -10.589 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -40.084 10.351 -11.106 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -42.302 11.066 -11.181 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -42.116 10.505 -12.831 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -44.121 9.629 -11.830 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -43.044 8.364 -12.180 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -43.225 8.907 -10.581 1.00 1.00 H new ATOM 654 N GLU A 42 -39.406 4.911 -13.800 1.00 1.00 N ATOM 655 CA GLU A 42 -38.816 3.934 -14.699 1.00 1.00 C ATOM 656 C GLU A 42 -38.089 4.640 -15.845 1.00 1.00 C ATOM 657 O GLU A 42 -38.647 5.529 -16.486 1.00 1.00 O ATOM 658 CB GLU A 42 -39.877 2.971 -15.234 1.00 1.00 C ATOM 659 CG GLU A 42 -40.884 3.702 -16.124 1.00 1.00 C ATOM 660 CD GLU A 42 -42.320 3.381 -15.706 1.00 1.00 C ATOM 661 OE1 GLU A 42 -43.056 4.281 -15.273 1.00 1.00 O ATOM 662 OE2 GLU A 42 -42.665 2.146 -15.844 1.00 1.00 O ATOM 0 H GLU A 42 -40.393 5.106 -13.970 1.00 1.00 H new ATOM 0 HA GLU A 42 -38.088 3.346 -14.140 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -39.396 2.174 -15.802 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -40.398 2.499 -14.401 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -40.715 4.777 -16.063 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -40.731 3.414 -17.164 1.00 1.00 H new ATOM 670 N GLY A 43 -36.853 4.217 -16.069 1.00 1.00 N ATOM 671 CA GLY A 43 -36.043 4.797 -17.126 1.00 1.00 C ATOM 672 C GLY A 43 -34.597 4.992 -16.666 1.00 1.00 C ATOM 673 O GLY A 43 -33.661 4.641 -17.382 1.00 1.00 O ATOM 0 H GLY A 43 -36.393 3.479 -15.536 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -36.065 4.149 -18.003 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -36.465 5.756 -17.427 1.00 1.00 H new ATOM 677 N HIS A 44 -34.460 5.550 -15.472 1.00 1.00 N ATOM 678 CA HIS A 44 -33.144 5.795 -14.907 1.00 1.00 C ATOM 679 C HIS A 44 -32.893 4.825 -13.751 1.00 1.00 C ATOM 680 O HIS A 44 -33.743 3.994 -13.438 1.00 1.00 O ATOM 681 CB HIS A 44 -32.994 7.261 -14.494 1.00 1.00 C ATOM 682 CG HIS A 44 -33.832 7.651 -13.300 1.00 1.00 C ATOM 683 ND1 HIS A 44 -35.115 8.157 -13.416 1.00 1.00 N ATOM 684 CD2 HIS A 44 -33.556 7.604 -11.965 1.00 1.00 C ATOM 685 CE1 HIS A 44 -35.580 8.400 -12.200 1.00 1.00 C ATOM 686 NE2 HIS A 44 -34.613 8.057 -11.302 1.00 1.00 N ATOM 0 H HIS A 44 -35.239 5.839 -14.880 1.00 1.00 H new ATOM 0 HA HIS A 44 -32.380 5.611 -15.663 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -31.946 7.459 -14.270 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -33.265 7.895 -15.338 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -32.634 7.257 -11.522 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -36.554 8.800 -11.961 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -34.689 8.136 -10.288 1.00 1.00 H new ATOM 694 N GLN A 45 -31.721 4.964 -13.148 1.00 1.00 N ATOM 695 CA GLN A 45 -31.347 4.111 -12.034 1.00 1.00 C ATOM 696 C GLN A 45 -30.867 4.958 -10.854 1.00 1.00 C ATOM 697 O GLN A 45 -30.789 6.182 -10.955 1.00 1.00 O ATOM 698 CB GLN A 45 -30.279 3.098 -12.452 1.00 1.00 C ATOM 699 CG GLN A 45 -29.284 3.724 -13.432 1.00 1.00 C ATOM 700 CD GLN A 45 -28.181 2.731 -13.803 1.00 1.00 C ATOM 701 OE1 GLN A 45 -27.157 2.628 -13.147 1.00 1.00 O ATOM 702 NE2 GLN A 45 -28.445 2.009 -14.887 1.00 1.00 N ATOM 0 H GLN A 45 -31.018 5.655 -13.411 1.00 1.00 H new ATOM 0 HA GLN A 45 -32.228 3.551 -11.720 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -29.749 2.738 -11.570 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -30.754 2.233 -12.914 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -29.808 4.044 -14.333 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -28.841 4.615 -12.987 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -29.322 2.146 -15.390 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -27.771 1.318 -15.216 1.00 1.00 H new ATOM 711 N MET A 46 -30.556 4.274 -9.762 1.00 1.00 N ATOM 712 CA MET A 46 -30.086 4.949 -8.565 1.00 1.00 C ATOM 713 C MET A 46 -28.874 5.831 -8.873 1.00 1.00 C ATOM 714 O MET A 46 -28.845 7.003 -8.502 1.00 1.00 O ATOM 715 CB MET A 46 -29.705 3.909 -7.509 1.00 1.00 C ATOM 716 CG MET A 46 -29.736 4.516 -6.105 1.00 1.00 C ATOM 717 SD MET A 46 -30.450 3.355 -4.952 1.00 1.00 S ATOM 718 CE MET A 46 -28.965 2.584 -4.330 1.00 1.00 C ATOM 0 H MET A 46 -30.621 3.259 -9.682 1.00 1.00 H new ATOM 0 HA MET A 46 -30.888 5.584 -8.190 1.00 1.00 H new ATOM 0 HB2 MET A 46 -30.393 3.065 -7.560 1.00 1.00 H new ATOM 0 HB3 MET A 46 -28.709 3.520 -7.719 1.00 1.00 H new ATOM 0 HG2 MET A 46 -28.726 4.778 -5.791 1.00 1.00 H new ATOM 0 HG3 MET A 46 -30.317 5.438 -6.112 1.00 1.00 H new ATOM 0 HE1 MET A 46 -29.230 1.826 -3.592 1.00 1.00 H new ATOM 0 HE2 MET A 46 -28.426 2.116 -5.153 1.00 1.00 H new ATOM 0 HE3 MET A 46 -28.331 3.338 -3.864 1.00 1.00 H new ATOM 728 N LYS A 47 -27.903 5.233 -9.547 1.00 1.00 N ATOM 729 CA LYS A 47 -26.692 5.949 -9.910 1.00 1.00 C ATOM 730 C LYS A 47 -27.053 7.124 -10.821 1.00 1.00 C ATOM 731 O LYS A 47 -26.268 8.059 -10.975 1.00 1.00 O ATOM 732 CB LYS A 47 -25.665 4.992 -10.518 1.00 1.00 C ATOM 733 CG LYS A 47 -24.287 5.650 -10.606 1.00 1.00 C ATOM 734 CD LYS A 47 -23.280 4.726 -11.293 1.00 1.00 C ATOM 735 CE LYS A 47 -22.913 3.546 -10.391 1.00 1.00 C ATOM 736 NZ LYS A 47 -22.720 2.319 -11.195 1.00 1.00 N ATOM 0 H LYS A 47 -27.930 4.260 -9.851 1.00 1.00 H new ATOM 0 HA LYS A 47 -26.217 6.367 -9.023 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -25.602 4.088 -9.912 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -25.991 4.687 -11.513 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -24.362 6.587 -11.159 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -23.934 5.898 -9.605 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -23.700 4.356 -12.228 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -22.381 5.287 -11.547 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -22.001 3.773 -9.839 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -23.700 3.385 -9.655 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -22.471 1.528 -10.567 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -23.599 2.095 -11.703 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -21.953 2.471 -11.881 1.00 1.00 H new ATOM 749 N ASP A 48 -28.241 7.039 -11.401 1.00 1.00 N ATOM 750 CA ASP A 48 -28.715 8.083 -12.292 1.00 1.00 C ATOM 751 C ASP A 48 -30.040 8.637 -11.763 1.00 1.00 C ATOM 752 O ASP A 48 -30.923 8.994 -12.541 1.00 1.00 O ATOM 753 CB ASP A 48 -28.961 7.537 -13.700 1.00 1.00 C ATOM 754 CG ASP A 48 -28.611 8.499 -14.837 1.00 1.00 C ATOM 755 OD1 ASP A 48 -29.474 9.235 -15.338 1.00 1.00 O ATOM 756 OD2 ASP A 48 -27.378 8.474 -15.213 1.00 1.00 O ATOM 0 H ASP A 48 -28.890 6.263 -11.271 1.00 1.00 H new ATOM 0 HA ASP A 48 -27.952 8.861 -12.335 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -28.380 6.623 -13.826 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -30.012 7.261 -13.788 1.00 1.00 H new ATOM 762 N CYS A 49 -30.136 8.692 -10.442 1.00 1.00 N ATOM 763 CA CYS A 49 -31.338 9.196 -9.800 1.00 1.00 C ATOM 764 C CYS A 49 -31.274 10.725 -9.794 1.00 1.00 C ATOM 765 O CYS A 49 -30.475 11.314 -9.067 1.00 1.00 O ATOM 766 CB CYS A 49 -31.507 8.627 -8.390 1.00 1.00 C ATOM 767 SG CYS A 49 -33.072 9.228 -7.656 1.00 1.00 S ATOM 0 H CYS A 49 -29.401 8.396 -9.800 1.00 1.00 H new ATOM 0 HA CYS A 49 -32.215 8.872 -10.359 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -31.507 7.538 -8.426 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -30.665 8.925 -7.765 1.00 1.00 H new ATOM 0 HG CYS A 49 -34.019 8.368 -7.889 1.00 1.00 H new