USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=13 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= 1.21 USER MOD Set 1.2: A 39 CYS SG : rot -59:sc= -3.59 USER MOD Set 1.3: A 44 HIS : no HD1:sc= -3.56 K(o=-5.9,f=-15!) USER MOD Set 1.4: A 49 CYS SG : rot 120:sc= 0.071 USER MOD Set 2.1: A 38 LYS NZ :NH3+ -138:sc=-0.00958 (180deg=0) USER MOD Set 2.2: A 46 MET CE :methyl -134:sc= -0.588 (180deg=-2.03!) USER MOD Set 3.1: A 15 CYS SG : rot 164:sc= -0.197 USER MOD Set 3.2: A 17 ASN : amide:sc= 0.595 K(o=-1.6,f=-3.6) USER MOD Set 3.3: A 18 CYS SG : rot -62:sc= -0.685 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -1.66 K(o=-1.6,f=-3.9) USER MOD Set 3.5: A 28 CYS SG : rot -98:sc= 0.305 USER MOD Set 4.1: A 14 LYS NZ :NH3+ -140:sc= -0.384 (180deg=-1.69!) USER MOD Set 4.2: A 47 LYS NZ :NH3+ 139:sc= 1.1 (180deg=-0.237) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0601) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= 0.595 F(o=-0.015,f=0.59) 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 ----------------------------------------------------------------- ATOM 209 N VAL A 13 0.212 -9.354 -20.075 1.00 1.00 N ATOM 210 CA VAL A 13 -1.170 -9.431 -20.517 1.00 1.00 C ATOM 211 C VAL A 13 -1.212 -9.431 -22.047 1.00 1.00 C ATOM 212 O VAL A 13 -0.239 -9.056 -22.698 1.00 1.00 O ATOM 213 CB VAL A 13 -1.982 -8.292 -19.897 1.00 1.00 C ATOM 214 CG1 VAL A 13 -2.590 -8.718 -18.559 1.00 1.00 C ATOM 215 CG2 VAL A 13 -1.126 -7.034 -19.734 1.00 1.00 C ATOM 0 HA VAL A 13 -1.628 -10.360 -20.179 1.00 1.00 H new ATOM 0 HB VAL A 13 -2.800 -8.055 -20.577 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -3.162 -7.890 -18.139 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -3.249 -9.573 -18.714 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -1.793 -8.995 -17.869 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -1.727 -6.240 -19.291 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -0.278 -7.252 -19.085 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -0.762 -6.713 -20.710 1.00 1.00 H new ATOM 225 N LYS A 14 -2.351 -9.855 -22.575 1.00 1.00 N ATOM 226 CA LYS A 14 -2.533 -9.909 -24.016 1.00 1.00 C ATOM 227 C LYS A 14 -3.654 -8.949 -24.420 1.00 1.00 C ATOM 228 O LYS A 14 -4.800 -9.119 -24.008 1.00 1.00 O ATOM 229 CB LYS A 14 -2.763 -11.351 -24.473 1.00 1.00 C ATOM 230 CG LYS A 14 -4.160 -11.835 -24.079 1.00 1.00 C ATOM 231 CD LYS A 14 -4.196 -13.359 -23.950 1.00 1.00 C ATOM 232 CE LYS A 14 -5.501 -13.926 -24.512 1.00 1.00 C ATOM 233 NZ LYS A 14 -6.523 -14.030 -23.446 1.00 1.00 N ATOM 0 H LYS A 14 -3.157 -10.164 -22.031 1.00 1.00 H new ATOM 0 HA LYS A 14 -1.629 -9.578 -24.527 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -2.643 -11.417 -25.554 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -2.010 -12.002 -24.028 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -4.453 -11.379 -23.133 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -4.885 -11.512 -24.827 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -3.349 -13.793 -24.481 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -4.094 -13.641 -22.902 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -5.867 -13.285 -25.314 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -5.320 -14.909 -24.947 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -7.056 -14.916 -23.561 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -6.057 -14.025 -22.516 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -7.176 -13.223 -23.511 1.00 1.00 H new ATOM 246 N CYS A 15 -3.283 -7.961 -25.222 1.00 1.00 N ATOM 247 CA CYS A 15 -4.243 -6.974 -25.686 1.00 1.00 C ATOM 248 C CYS A 15 -5.320 -7.696 -26.499 1.00 1.00 C ATOM 249 O CYS A 15 -5.034 -8.252 -27.558 1.00 1.00 O ATOM 250 CB CYS A 15 -3.567 -5.864 -26.493 1.00 1.00 C ATOM 251 SG CYS A 15 -4.827 -4.706 -27.141 1.00 1.00 S ATOM 0 H CYS A 15 -2.331 -7.823 -25.562 1.00 1.00 H new ATOM 0 HA CYS A 15 -4.705 -6.482 -24.830 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -2.857 -5.327 -25.864 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -3.000 -6.296 -27.317 1.00 1.00 H new ATOM 0 HG CYS A 15 -4.249 -3.607 -27.525 1.00 1.00 H new ATOM 256 N PHE A 16 -6.535 -7.664 -25.971 1.00 1.00 N ATOM 257 CA PHE A 16 -7.655 -8.309 -26.634 1.00 1.00 C ATOM 258 C PHE A 16 -8.273 -7.387 -27.688 1.00 1.00 C ATOM 259 O PHE A 16 -9.354 -7.665 -28.204 1.00 1.00 O ATOM 260 CB PHE A 16 -8.701 -8.606 -25.558 1.00 1.00 C ATOM 261 CG PHE A 16 -8.113 -9.130 -24.246 1.00 1.00 C ATOM 262 CD1 PHE A 16 -7.471 -10.328 -24.219 1.00 1.00 C ATOM 263 CD2 PHE A 16 -8.231 -8.396 -23.107 1.00 1.00 C ATOM 264 CE1 PHE A 16 -6.925 -10.814 -23.002 1.00 1.00 C ATOM 265 CE2 PHE A 16 -7.685 -8.882 -21.890 1.00 1.00 C ATOM 266 CZ PHE A 16 -7.043 -10.080 -21.863 1.00 1.00 C ATOM 0 H PHE A 16 -6.768 -7.202 -25.092 1.00 1.00 H new ATOM 0 HA PHE A 16 -7.318 -9.216 -27.136 1.00 1.00 H new ATOM 0 HB2 PHE A 16 -9.265 -7.696 -25.354 1.00 1.00 H new ATOM 0 HB3 PHE A 16 -9.408 -9.339 -25.946 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -7.376 -10.910 -25.124 1.00 1.00 H new ATOM 0 HD2 PHE A 16 -8.740 -7.444 -23.128 1.00 1.00 H new ATOM 0 HE1 PHE A 16 -6.416 -11.766 -22.981 1.00 1.00 H new ATOM 0 HE2 PHE A 16 -7.780 -8.300 -20.985 1.00 1.00 H new ATOM 0 HZ PHE A 16 -6.627 -10.449 -20.937 1.00 1.00 H new ATOM 276 N ASN A 17 -7.560 -6.308 -27.975 1.00 1.00 N ATOM 277 CA ASN A 17 -8.024 -5.344 -28.958 1.00 1.00 C ATOM 278 C ASN A 17 -7.286 -5.572 -30.278 1.00 1.00 C ATOM 279 O ASN A 17 -7.905 -5.613 -31.340 1.00 1.00 O ATOM 280 CB ASN A 17 -7.742 -3.911 -28.500 1.00 1.00 C ATOM 281 CG ASN A 17 -8.657 -2.916 -29.217 1.00 1.00 C ATOM 282 OD1 ASN A 17 -9.817 -3.181 -29.485 1.00 1.00 O ATOM 283 ND2 ASN A 17 -8.071 -1.760 -29.513 1.00 1.00 N ATOM 0 H ASN A 17 -6.664 -6.080 -27.544 1.00 1.00 H new ATOM 0 HA ASN A 17 -9.099 -5.479 -29.081 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -7.889 -3.834 -27.423 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -6.700 -3.660 -28.698 1.00 1.00 H new ATOM 0 HD21 ASN A 17 -8.597 -1.030 -29.993 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -7.095 -1.603 -29.260 1.00 1.00 H new ATOM 290 N CYS A 18 -5.973 -5.713 -30.169 1.00 1.00 N ATOM 291 CA CYS A 18 -5.144 -5.936 -31.341 1.00 1.00 C ATOM 292 C CYS A 18 -4.740 -7.411 -31.371 1.00 1.00 C ATOM 293 O CYS A 18 -4.667 -8.017 -32.438 1.00 1.00 O ATOM 294 CB CYS A 18 -3.926 -5.010 -31.356 1.00 1.00 C ATOM 295 SG CYS A 18 -3.013 -5.151 -29.776 1.00 1.00 S ATOM 0 H CYS A 18 -5.463 -5.677 -29.286 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.711 -5.698 -32.241 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -3.272 -5.270 -32.188 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -4.244 -3.979 -31.511 1.00 1.00 H new ATOM 0 HG CYS A 18 -3.779 -4.770 -28.797 1.00 1.00 H new ATOM 300 N GLY A 19 -4.488 -7.947 -30.185 1.00 1.00 N ATOM 301 CA GLY A 19 -4.093 -9.340 -30.062 1.00 1.00 C ATOM 302 C GLY A 19 -2.580 -9.467 -29.876 1.00 1.00 C ATOM 303 O GLY A 19 -1.998 -10.505 -30.185 1.00 1.00 O ATOM 0 H GLY A 19 -4.550 -7.442 -29.301 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -4.606 -9.794 -29.214 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -4.401 -9.889 -30.952 1.00 1.00 H new ATOM 307 N LYS A 20 -1.986 -8.395 -29.372 1.00 1.00 N ATOM 308 CA LYS A 20 -0.552 -8.373 -29.141 1.00 1.00 C ATOM 309 C LYS A 20 -0.279 -8.500 -27.641 1.00 1.00 C ATOM 310 O LYS A 20 -0.974 -7.894 -26.827 1.00 1.00 O ATOM 311 CB LYS A 20 0.075 -7.131 -29.777 1.00 1.00 C ATOM 312 CG LYS A 20 1.284 -7.505 -30.637 1.00 1.00 C ATOM 313 CD LYS A 20 0.843 -8.013 -32.011 1.00 1.00 C ATOM 314 CE LYS A 20 1.095 -6.960 -33.092 1.00 1.00 C ATOM 315 NZ LYS A 20 0.296 -5.743 -32.826 1.00 1.00 N ATOM 0 H LYS A 20 -2.472 -7.535 -29.117 1.00 1.00 H new ATOM 0 HA LYS A 20 -0.076 -9.225 -29.625 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -0.667 -6.618 -30.390 1.00 1.00 H new ATOM 0 HB3 LYS A 20 0.381 -6.434 -28.997 1.00 1.00 H new ATOM 0 HG2 LYS A 20 1.932 -6.637 -30.757 1.00 1.00 H new ATOM 0 HG3 LYS A 20 1.870 -8.273 -30.132 1.00 1.00 H new ATOM 0 HD2 LYS A 20 1.384 -8.927 -32.256 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -0.217 -8.267 -31.986 1.00 1.00 H new ATOM 0 HE2 LYS A 20 2.155 -6.707 -33.122 1.00 1.00 H new ATOM 0 HE3 LYS A 20 0.836 -7.365 -34.070 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 0.400 -5.079 -33.620 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -0.706 -6.002 -32.719 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 0.632 -5.291 -31.951 1.00 1.00 H new ATOM 328 N GLU A 21 0.734 -9.291 -27.321 1.00 1.00 N ATOM 329 CA GLU A 21 1.107 -9.505 -25.933 1.00 1.00 C ATOM 330 C GLU A 21 2.111 -8.441 -25.483 1.00 1.00 C ATOM 331 O GLU A 21 3.134 -8.233 -26.134 1.00 1.00 O ATOM 332 CB GLU A 21 1.671 -10.913 -25.727 1.00 1.00 C ATOM 333 CG GLU A 21 3.024 -11.068 -26.425 1.00 1.00 C ATOM 334 CD GLU A 21 3.184 -12.476 -27.003 1.00 1.00 C ATOM 335 OE1 GLU A 21 3.424 -13.432 -26.250 1.00 1.00 O ATOM 336 OE2 GLU A 21 3.050 -12.558 -28.283 1.00 1.00 O ATOM 0 H GLU A 21 1.308 -9.792 -27.999 1.00 1.00 H new ATOM 0 HA GLU A 21 0.211 -9.415 -25.319 1.00 1.00 H new ATOM 0 HB2 GLU A 21 1.783 -11.112 -24.661 1.00 1.00 H new ATOM 0 HB3 GLU A 21 0.970 -11.651 -26.117 1.00 1.00 H new ATOM 0 HG2 GLU A 21 3.112 -10.331 -27.223 1.00 1.00 H new ATOM 0 HG3 GLU A 21 3.828 -10.868 -25.717 1.00 1.00 H new ATOM 344 N GLY A 22 1.783 -7.796 -24.373 1.00 1.00 N ATOM 345 CA GLY A 22 2.642 -6.759 -23.829 1.00 1.00 C ATOM 346 C GLY A 22 1.816 -5.594 -23.280 1.00 1.00 C ATOM 347 O GLY A 22 2.273 -4.864 -22.401 1.00 1.00 O ATOM 0 H GLY A 22 0.934 -7.972 -23.836 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.262 -7.175 -23.035 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.317 -6.397 -24.605 1.00 1.00 H new ATOM 351 N HIS A 23 0.615 -5.456 -23.821 1.00 1.00 N ATOM 352 CA HIS A 23 -0.280 -4.392 -23.396 1.00 1.00 C ATOM 353 C HIS A 23 -1.720 -4.908 -23.380 1.00 1.00 C ATOM 354 O HIS A 23 -2.006 -5.978 -23.915 1.00 1.00 O ATOM 355 CB HIS A 23 -0.104 -3.152 -24.275 1.00 1.00 C ATOM 356 CG HIS A 23 -0.690 -3.292 -25.659 1.00 1.00 C ATOM 357 ND1 HIS A 23 -0.030 -3.936 -26.691 1.00 1.00 N ATOM 358 CD2 HIS A 23 -1.880 -2.865 -26.171 1.00 1.00 C ATOM 359 CE1 HIS A 23 -0.798 -3.892 -27.770 1.00 1.00 C ATOM 360 NE2 HIS A 23 -1.944 -3.228 -27.446 1.00 1.00 N ATOM 0 H HIS A 23 0.240 -6.063 -24.550 1.00 1.00 H new ATOM 0 HA HIS A 23 -0.030 -4.085 -22.380 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -0.568 -2.299 -23.780 1.00 1.00 H new ATOM 0 HB3 HIS A 23 0.959 -2.929 -24.363 1.00 1.00 H new ATOM 0 HD1 HIS A 23 0.891 -4.371 -26.631 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -2.642 -2.323 -25.630 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -0.558 -4.309 -28.737 1.00 1.00 H new ATOM 368 N ILE A 24 -2.589 -4.123 -22.761 1.00 1.00 N ATOM 369 CA ILE A 24 -3.992 -4.487 -22.668 1.00 1.00 C ATOM 370 C ILE A 24 -4.804 -3.624 -23.635 1.00 1.00 C ATOM 371 O ILE A 24 -4.297 -2.637 -24.167 1.00 1.00 O ATOM 372 CB ILE A 24 -4.473 -4.403 -21.217 1.00 1.00 C ATOM 373 CG1 ILE A 24 -4.545 -2.949 -20.747 1.00 1.00 C ATOM 374 CG2 ILE A 24 -3.598 -5.260 -20.300 1.00 1.00 C ATOM 375 CD1 ILE A 24 -4.953 -2.869 -19.275 1.00 1.00 C ATOM 0 H ILE A 24 -2.348 -3.236 -22.319 1.00 1.00 H new ATOM 0 HA ILE A 24 -4.136 -5.525 -22.968 1.00 1.00 H new ATOM 0 HB ILE A 24 -5.484 -4.807 -21.167 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -3.576 -2.470 -20.886 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -5.263 -2.401 -21.357 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -3.961 -5.183 -19.275 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -3.642 -6.300 -20.623 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -2.567 -4.908 -20.348 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -4.997 -1.825 -18.966 1.00 1.00 H new ATOM 0 HD12 ILE A 24 -5.933 -3.328 -19.144 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -4.220 -3.398 -18.665 1.00 1.00 H new ATOM 387 N ALA A 25 -6.051 -4.026 -23.834 1.00 1.00 N ATOM 388 CA ALA A 25 -6.937 -3.302 -24.729 1.00 1.00 C ATOM 389 C ALA A 25 -7.100 -1.866 -24.225 1.00 1.00 C ATOM 390 O ALA A 25 -7.155 -0.928 -25.020 1.00 1.00 O ATOM 391 CB ALA A 25 -8.274 -4.039 -24.830 1.00 1.00 C ATOM 0 H ALA A 25 -6.469 -4.844 -23.390 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.514 -3.254 -25.733 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -8.939 -3.496 -25.502 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -8.107 -5.044 -25.219 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -8.730 -4.103 -23.842 1.00 1.00 H new ATOM 397 N LYS A 26 -7.173 -1.739 -22.909 1.00 1.00 N ATOM 398 CA LYS A 26 -7.329 -0.433 -22.290 1.00 1.00 C ATOM 399 C LYS A 26 -6.103 0.426 -22.607 1.00 1.00 C ATOM 400 O LYS A 26 -6.157 1.650 -22.507 1.00 1.00 O ATOM 401 CB LYS A 26 -7.606 -0.580 -20.792 1.00 1.00 C ATOM 402 CG LYS A 26 -7.998 0.764 -20.174 1.00 1.00 C ATOM 403 CD LYS A 26 -6.958 1.220 -19.150 1.00 1.00 C ATOM 404 CE LYS A 26 -6.089 2.346 -19.715 1.00 1.00 C ATOM 405 NZ LYS A 26 -5.430 3.092 -18.620 1.00 1.00 N ATOM 0 H LYS A 26 -7.127 -2.519 -22.253 1.00 1.00 H new ATOM 0 HA LYS A 26 -8.196 0.083 -22.702 1.00 1.00 H new ATOM 0 HB2 LYS A 26 -8.406 -1.304 -20.635 1.00 1.00 H new ATOM 0 HB3 LYS A 26 -6.720 -0.971 -20.291 1.00 1.00 H new ATOM 0 HG2 LYS A 26 -8.095 1.515 -20.958 1.00 1.00 H new ATOM 0 HG3 LYS A 26 -8.973 0.677 -19.694 1.00 1.00 H new ATOM 0 HD2 LYS A 26 -7.459 1.562 -18.245 1.00 1.00 H new ATOM 0 HD3 LYS A 26 -6.328 0.377 -18.866 1.00 1.00 H new ATOM 0 HE2 LYS A 26 -5.336 1.931 -20.385 1.00 1.00 H new ATOM 0 HE3 LYS A 26 -6.703 3.025 -20.307 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -4.844 3.852 -19.021 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -6.153 3.504 -17.997 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 -4.829 2.445 -18.072 1.00 1.00 H new ATOM 418 N ASN A 27 -5.028 -0.250 -22.983 1.00 1.00 N ATOM 419 CA ASN A 27 -3.791 0.436 -23.315 1.00 1.00 C ATOM 420 C ASN A 27 -3.506 0.269 -24.809 1.00 1.00 C ATOM 421 O ASN A 27 -2.352 0.310 -25.233 1.00 1.00 O ATOM 422 CB ASN A 27 -2.609 -0.152 -22.541 1.00 1.00 C ATOM 423 CG ASN A 27 -1.585 0.932 -22.198 1.00 1.00 C ATOM 424 OD1 ASN A 27 -1.385 1.094 -20.893 1.00 1.00 O flip ATOM 425 ND2 ASN A 27 -1.013 1.577 -23.062 1.00 1.00 N flip ATOM 0 H ASN A 27 -4.988 -1.266 -23.065 1.00 1.00 H new ATOM 0 HA ASN A 27 -3.908 1.487 -23.051 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -2.967 -0.622 -21.625 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.133 -0.932 -23.135 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.214 1.401 -24.046 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.334 2.292 -22.800 1.00 1.00 H new ATOM 432 N CYS A 28 -4.577 0.085 -25.567 1.00 1.00 N ATOM 433 CA CYS A 28 -4.457 -0.088 -27.004 1.00 1.00 C ATOM 434 C CYS A 28 -4.504 1.293 -27.660 1.00 1.00 C ATOM 435 O CYS A 28 -4.205 2.299 -27.018 1.00 1.00 O ATOM 436 CB CYS A 28 -5.540 -1.019 -27.555 1.00 1.00 C ATOM 437 SG CYS A 28 -5.087 -1.579 -29.237 1.00 1.00 S ATOM 0 H CYS A 28 -5.533 0.052 -25.212 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.506 -0.567 -27.236 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -5.661 -1.879 -26.897 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -6.498 -0.500 -27.581 1.00 1.00 H new ATOM 0 HG CYS A 28 -5.704 -0.849 -30.118 1.00 1.00 H new ATOM 561 N CYS A 36 -9.025 -11.026 -38.396 1.00 1.00 N ATOM 562 CA CYS A 36 -8.055 -11.887 -37.741 1.00 1.00 C ATOM 563 C CYS A 36 -6.731 -11.783 -38.501 1.00 1.00 C ATOM 564 O CYS A 36 -6.652 -12.154 -39.671 1.00 1.00 O ATOM 565 CB CYS A 36 -8.550 -13.332 -37.651 1.00 1.00 C ATOM 566 SG CYS A 36 -7.425 -14.314 -36.594 1.00 1.00 S ATOM 0 HA CYS A 36 -7.909 -11.558 -36.712 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -9.560 -13.354 -37.241 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -8.601 -13.770 -38.648 1.00 1.00 H new ATOM 0 HG CYS A 36 -7.696 -14.087 -35.343 1.00 1.00 H new ATOM 571 N TRP A 37 -5.724 -11.278 -37.804 1.00 1.00 N ATOM 572 CA TRP A 37 -4.407 -11.121 -38.398 1.00 1.00 C ATOM 573 C TRP A 37 -3.608 -12.395 -38.120 1.00 1.00 C ATOM 574 O TRP A 37 -2.389 -12.417 -38.286 1.00 1.00 O ATOM 575 CB TRP A 37 -3.718 -9.857 -37.879 1.00 1.00 C ATOM 576 CG TRP A 37 -2.760 -9.213 -38.883 1.00 1.00 C ATOM 577 CD1 TRP A 37 -2.008 -9.819 -39.812 1.00 1.00 C ATOM 578 CD2 TRP A 37 -2.480 -7.804 -39.021 1.00 1.00 C ATOM 579 NE1 TRP A 37 -1.267 -8.908 -40.536 1.00 1.00 N ATOM 580 CE2 TRP A 37 -1.563 -7.644 -40.040 1.00 1.00 C ATOM 581 CE3 TRP A 37 -2.985 -6.702 -38.309 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -1.071 -6.395 -40.439 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -2.483 -5.461 -38.720 1.00 1.00 C ATOM 584 CH2 TRP A 37 -1.560 -5.282 -39.744 1.00 1.00 C ATOM 0 H TRP A 37 -5.793 -10.972 -36.833 1.00 1.00 H new ATOM 0 HA TRP A 37 -4.484 -10.987 -39.477 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -4.480 -9.129 -37.601 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -3.166 -10.103 -36.972 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -1.985 -10.887 -39.974 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -0.621 -9.123 -41.295 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -3.703 -6.804 -37.509 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -0.353 -6.296 -41.240 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -2.838 -4.581 -38.205 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -1.222 -4.289 -40.002 1.00 1.00 H new ATOM 595 N LYS A 38 -4.327 -13.427 -37.702 1.00 1.00 N ATOM 596 CA LYS A 38 -3.700 -14.702 -37.399 1.00 1.00 C ATOM 597 C LYS A 38 -4.013 -15.698 -38.518 1.00 1.00 C ATOM 598 O LYS A 38 -3.127 -16.415 -38.981 1.00 1.00 O ATOM 599 CB LYS A 38 -4.117 -15.187 -36.009 1.00 1.00 C ATOM 600 CG LYS A 38 -3.134 -16.232 -35.476 1.00 1.00 C ATOM 601 CD LYS A 38 -1.872 -15.566 -34.924 1.00 1.00 C ATOM 602 CE LYS A 38 -2.160 -14.861 -33.597 1.00 1.00 C ATOM 603 NZ LYS A 38 -1.299 -13.667 -33.448 1.00 1.00 N ATOM 0 H LYS A 38 -5.338 -13.406 -37.566 1.00 1.00 H new ATOM 0 HA LYS A 38 -2.616 -14.594 -37.362 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -4.162 -14.341 -35.323 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -5.119 -15.614 -36.054 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -3.612 -16.820 -34.692 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -2.865 -16.924 -36.274 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -1.094 -16.316 -34.780 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -1.491 -14.845 -35.647 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -3.209 -14.568 -33.554 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -1.987 -15.548 -32.768 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -0.944 -13.615 -32.472 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -0.496 -13.734 -34.105 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -1.851 -12.812 -33.662 1.00 1.00 H new ATOM 616 N CYS A 39 -5.275 -15.709 -38.920 1.00 1.00 N ATOM 617 CA CYS A 39 -5.716 -16.605 -39.975 1.00 1.00 C ATOM 618 C CYS A 39 -5.993 -15.772 -41.228 1.00 1.00 C ATOM 619 O CYS A 39 -5.972 -16.293 -42.342 1.00 1.00 O ATOM 620 CB CYS A 39 -6.938 -17.421 -39.551 1.00 1.00 C ATOM 621 SG CYS A 39 -8.260 -16.305 -38.956 1.00 1.00 S ATOM 0 H CYS A 39 -6.006 -15.112 -38.534 1.00 1.00 H new ATOM 0 HA CYS A 39 -4.932 -17.332 -40.189 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -7.301 -18.012 -40.392 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -6.662 -18.123 -38.764 1.00 1.00 H new ATOM 0 HG CYS A 39 -7.822 -15.613 -37.947 1.00 1.00 H new ATOM 626 N GLY A 40 -6.245 -14.491 -41.004 1.00 1.00 N ATOM 627 CA GLY A 40 -6.526 -13.580 -42.101 1.00 1.00 C ATOM 628 C GLY A 40 -8.029 -13.496 -42.373 1.00 1.00 C ATOM 629 O GLY A 40 -8.471 -12.698 -43.198 1.00 1.00 O ATOM 0 H GLY A 40 -6.261 -14.062 -40.079 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -6.140 -12.589 -41.863 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -6.009 -13.916 -42.999 1.00 1.00 H new ATOM 633 N LYS A 41 -8.774 -14.332 -41.664 1.00 1.00 N ATOM 634 CA LYS A 41 -10.218 -14.363 -41.819 1.00 1.00 C ATOM 635 C LYS A 41 -10.837 -13.213 -41.021 1.00 1.00 C ATOM 636 O LYS A 41 -10.448 -12.964 -39.881 1.00 1.00 O ATOM 637 CB LYS A 41 -10.769 -15.739 -41.441 1.00 1.00 C ATOM 638 CG LYS A 41 -11.371 -16.443 -42.659 1.00 1.00 C ATOM 639 CD LYS A 41 -12.722 -15.830 -43.034 1.00 1.00 C ATOM 640 CE LYS A 41 -12.600 -14.961 -44.287 1.00 1.00 C ATOM 641 NZ LYS A 41 -13.623 -15.345 -45.285 1.00 1.00 N ATOM 0 H LYS A 41 -8.404 -14.993 -40.981 1.00 1.00 H new ATOM 0 HA LYS A 41 -10.492 -14.212 -42.863 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -9.971 -16.351 -41.020 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -11.529 -15.630 -40.667 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -10.686 -16.366 -43.503 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -11.496 -17.504 -42.445 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -13.450 -16.623 -43.206 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -13.095 -15.229 -42.205 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -12.719 -13.911 -44.021 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -11.604 -15.070 -44.717 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -13.526 -14.746 -46.129 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -13.491 -16.342 -45.551 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -14.571 -15.218 -44.877 1.00 1.00 H new ATOM 654 N GLU A 42 -11.790 -12.542 -41.653 1.00 1.00 N ATOM 655 CA GLU A 42 -12.466 -11.425 -41.016 1.00 1.00 C ATOM 656 C GLU A 42 -13.788 -11.886 -40.400 1.00 1.00 C ATOM 657 O GLU A 42 -14.543 -12.628 -41.026 1.00 1.00 O ATOM 658 CB GLU A 42 -12.692 -10.283 -42.010 1.00 1.00 C ATOM 659 CG GLU A 42 -13.814 -10.626 -42.992 1.00 1.00 C ATOM 660 CD GLU A 42 -13.991 -9.516 -44.031 1.00 1.00 C ATOM 661 OE1 GLU A 42 -13.563 -9.672 -45.184 1.00 1.00 O ATOM 662 OE2 GLU A 42 -14.599 -8.462 -43.604 1.00 1.00 O ATOM 0 H GLU A 42 -12.109 -12.751 -42.599 1.00 1.00 H new ATOM 0 HA GLU A 42 -11.828 -11.047 -40.217 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -12.943 -9.370 -41.470 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -11.771 -10.086 -42.559 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -13.588 -11.567 -43.494 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -14.747 -10.772 -42.448 1.00 1.00 H new ATOM 670 N GLY A 43 -14.028 -11.426 -39.181 1.00 1.00 N ATOM 671 CA GLY A 43 -15.246 -11.782 -38.473 1.00 1.00 C ATOM 672 C GLY A 43 -14.955 -12.094 -37.004 1.00 1.00 C ATOM 673 O GLY A 43 -15.706 -11.686 -36.118 1.00 1.00 O ATOM 0 H GLY A 43 -13.400 -10.810 -38.665 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -15.962 -10.963 -38.540 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -15.707 -12.648 -38.948 1.00 1.00 H new ATOM 677 N HIS A 44 -13.864 -12.815 -36.790 1.00 1.00 N ATOM 678 CA HIS A 44 -13.465 -13.186 -35.443 1.00 1.00 C ATOM 679 C HIS A 44 -12.174 -12.454 -35.070 1.00 1.00 C ATOM 680 O HIS A 44 -11.619 -11.715 -35.881 1.00 1.00 O ATOM 681 CB HIS A 44 -13.344 -14.706 -35.312 1.00 1.00 C ATOM 682 CG HIS A 44 -12.133 -15.287 -36.001 1.00 1.00 C ATOM 683 ND1 HIS A 44 -12.226 -16.148 -37.081 1.00 1.00 N ATOM 684 CD2 HIS A 44 -10.802 -15.122 -35.754 1.00 1.00 C ATOM 685 CE1 HIS A 44 -11.001 -16.481 -37.458 1.00 1.00 C ATOM 686 NE2 HIS A 44 -10.119 -15.844 -36.634 1.00 1.00 N ATOM 0 H HIS A 44 -13.244 -13.152 -37.527 1.00 1.00 H new ATOM 0 HA HIS A 44 -14.234 -12.878 -34.734 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -13.308 -14.968 -34.254 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -14.241 -15.168 -35.724 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -10.376 -14.508 -34.974 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -10.745 -17.141 -38.274 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -9.103 -15.912 -36.686 1.00 1.00 H new ATOM 694 N GLN A 45 -11.733 -12.686 -33.842 1.00 1.00 N ATOM 695 CA GLN A 45 -10.518 -12.059 -33.352 1.00 1.00 C ATOM 696 C GLN A 45 -9.541 -13.120 -32.842 1.00 1.00 C ATOM 697 O GLN A 45 -9.870 -14.305 -32.805 1.00 1.00 O ATOM 698 CB GLN A 45 -10.833 -11.033 -32.262 1.00 1.00 C ATOM 699 CG GLN A 45 -11.798 -9.964 -32.776 1.00 1.00 C ATOM 700 CD GLN A 45 -11.931 -8.816 -31.773 1.00 1.00 C ATOM 701 OE1 GLN A 45 -11.421 -7.725 -31.968 1.00 1.00 O ATOM 702 NE2 GLN A 45 -12.643 -9.122 -30.692 1.00 1.00 N ATOM 0 H GLN A 45 -12.196 -13.300 -33.172 1.00 1.00 H new ATOM 0 HA GLN A 45 -10.047 -11.528 -34.179 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -11.269 -11.536 -31.399 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -9.910 -10.562 -31.924 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -11.443 -9.577 -33.731 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -12.777 -10.409 -32.956 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -13.042 -10.055 -30.592 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -12.790 -8.423 -29.963 1.00 1.00 H new ATOM 711 N MET A 46 -8.360 -12.656 -32.460 1.00 1.00 N ATOM 712 CA MET A 46 -7.333 -13.551 -31.953 1.00 1.00 C ATOM 713 C MET A 46 -7.821 -14.297 -30.710 1.00 1.00 C ATOM 714 O MET A 46 -7.560 -15.489 -30.554 1.00 1.00 O ATOM 715 CB MET A 46 -6.080 -12.745 -31.606 1.00 1.00 C ATOM 716 CG MET A 46 -4.815 -13.473 -32.066 1.00 1.00 C ATOM 717 SD MET A 46 -4.102 -14.378 -30.703 1.00 1.00 S ATOM 718 CE MET A 46 -2.651 -13.384 -30.397 1.00 1.00 C ATOM 0 H MET A 46 -8.091 -11.672 -32.491 1.00 1.00 H new ATOM 0 HA MET A 46 -7.102 -14.284 -32.726 1.00 1.00 H new ATOM 0 HB2 MET A 46 -6.132 -11.764 -32.079 1.00 1.00 H new ATOM 0 HB3 MET A 46 -6.037 -12.578 -30.530 1.00 1.00 H new ATOM 0 HG2 MET A 46 -5.055 -14.156 -32.881 1.00 1.00 H new ATOM 0 HG3 MET A 46 -4.093 -12.755 -32.454 1.00 1.00 H new ATOM 0 HE1 MET A 46 -1.783 -14.033 -30.279 1.00 1.00 H new ATOM 0 HE2 MET A 46 -2.488 -12.710 -31.238 1.00 1.00 H new ATOM 0 HE3 MET A 46 -2.794 -12.801 -29.487 1.00 1.00 H new ATOM 728 N LYS A 47 -8.521 -13.564 -29.856 1.00 1.00 N ATOM 729 CA LYS A 47 -9.048 -14.142 -28.631 1.00 1.00 C ATOM 730 C LYS A 47 -10.123 -15.174 -28.980 1.00 1.00 C ATOM 731 O LYS A 47 -10.463 -16.023 -28.157 1.00 1.00 O ATOM 732 CB LYS A 47 -9.536 -13.041 -27.687 1.00 1.00 C ATOM 733 CG LYS A 47 -9.825 -13.603 -26.293 1.00 1.00 C ATOM 734 CD LYS A 47 -10.891 -12.772 -25.577 1.00 1.00 C ATOM 735 CE LYS A 47 -10.251 -11.782 -24.601 1.00 1.00 C ATOM 736 NZ LYS A 47 -9.671 -12.498 -23.443 1.00 1.00 N ATOM 0 H LYS A 47 -8.735 -12.576 -29.988 1.00 1.00 H new ATOM 0 HA LYS A 47 -8.263 -14.670 -28.090 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -8.783 -12.256 -27.618 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -10.438 -12.583 -28.092 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -10.160 -14.637 -26.376 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -8.908 -13.611 -25.703 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -11.488 -12.230 -26.310 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -11.570 -13.432 -25.038 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -9.474 -11.211 -25.110 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -10.998 -11.067 -24.257 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -8.754 -12.074 -23.197 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -10.316 -12.424 -22.630 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -9.535 -13.500 -23.687 1.00 1.00 H new ATOM 749 N ASP A 48 -10.627 -15.066 -30.200 1.00 1.00 N ATOM 750 CA ASP A 48 -11.656 -15.980 -30.668 1.00 1.00 C ATOM 751 C ASP A 48 -11.133 -16.752 -31.881 1.00 1.00 C ATOM 752 O ASP A 48 -11.909 -17.371 -32.608 1.00 1.00 O ATOM 753 CB ASP A 48 -12.913 -15.220 -31.096 1.00 1.00 C ATOM 754 CG ASP A 48 -14.218 -15.731 -30.483 1.00 1.00 C ATOM 755 OD1 ASP A 48 -15.054 -14.945 -30.014 1.00 1.00 O ATOM 756 OD2 ASP A 48 -14.363 -17.013 -30.498 1.00 1.00 O ATOM 0 H ASP A 48 -10.343 -14.360 -30.879 1.00 1.00 H new ATOM 0 HA ASP A 48 -11.905 -16.656 -29.850 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -12.792 -14.170 -30.831 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -12.996 -15.268 -32.182 1.00 1.00 H new ATOM 762 N CYS A 49 -9.822 -16.690 -32.062 1.00 1.00 N ATOM 763 CA CYS A 49 -9.187 -17.376 -33.174 1.00 1.00 C ATOM 764 C CYS A 49 -9.014 -18.848 -32.795 1.00 1.00 C ATOM 765 O CYS A 49 -8.187 -19.181 -31.947 1.00 1.00 O ATOM 766 CB CYS A 49 -7.856 -16.724 -33.555 1.00 1.00 C ATOM 767 SG CYS A 49 -7.081 -17.645 -34.933 1.00 1.00 S ATOM 0 H CYS A 49 -9.182 -16.175 -31.457 1.00 1.00 H new ATOM 0 HA CYS A 49 -9.819 -17.302 -34.059 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -8.020 -15.687 -33.847 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -7.188 -16.711 -32.694 1.00 1.00 H new ATOM 0 HG CYS A 49 -6.933 -16.854 -35.954 1.00 1.00 H new