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 130:sc= 0.644 USER MOD Set 1.2: A 39 CYS SG : rot -58:sc= -4.41! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -6.27! C(o=-10!,f=-15!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 155:sc= -2.23 USER MOD Set 2.2: A 18 CYS SG : rot -65:sc= -0.734 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -1.96 K(o=-4.9,f=-9.9!) USER MOD Set 2.4: A 28 CYS SG : rot 112:sc=-0.00331 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.672 X(o=-0.67,f=-0.73!) 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= -0.0118 X(o=-0.012,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -114:sc= 0.979 (180deg=-0.702!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0145 K(o=-0.015,f=-1.2) 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 4.771 -13.345 -3.348 1.00 1.00 N ATOM 210 CA VAL A 13 6.021 -12.901 -3.941 1.00 1.00 C ATOM 211 C VAL A 13 6.254 -13.653 -5.252 1.00 1.00 C ATOM 212 O VAL A 13 5.744 -14.757 -5.438 1.00 1.00 O ATOM 213 CB VAL A 13 7.166 -13.074 -2.940 1.00 1.00 C ATOM 214 CG1 VAL A 13 7.023 -12.099 -1.770 1.00 1.00 C ATOM 215 CG2 VAL A 13 7.245 -14.519 -2.443 1.00 1.00 C ATOM 0 HA VAL A 13 5.974 -11.839 -4.180 1.00 1.00 H new ATOM 0 HB VAL A 13 8.099 -12.845 -3.455 1.00 1.00 H new ATOM 0 HG11 VAL A 13 7.849 -12.243 -1.074 1.00 1.00 H new ATOM 0 HG12 VAL A 13 7.039 -11.076 -2.145 1.00 1.00 H new ATOM 0 HG13 VAL A 13 6.079 -12.283 -1.256 1.00 1.00 H new ATOM 0 HG21 VAL A 13 8.067 -14.615 -1.733 1.00 1.00 H new ATOM 0 HG22 VAL A 13 6.309 -14.787 -1.953 1.00 1.00 H new ATOM 0 HG23 VAL A 13 7.416 -15.186 -3.288 1.00 1.00 H new ATOM 225 N LYS A 14 7.026 -13.026 -6.128 1.00 1.00 N ATOM 226 CA LYS A 14 7.333 -13.622 -7.417 1.00 1.00 C ATOM 227 C LYS A 14 8.841 -13.857 -7.519 1.00 1.00 C ATOM 228 O LYS A 14 9.632 -12.949 -7.271 1.00 1.00 O ATOM 229 CB LYS A 14 6.765 -12.767 -8.552 1.00 1.00 C ATOM 230 CG LYS A 14 7.527 -11.446 -8.677 1.00 1.00 C ATOM 231 CD LYS A 14 6.634 -10.351 -9.263 1.00 1.00 C ATOM 232 CE LYS A 14 7.434 -9.423 -10.179 1.00 1.00 C ATOM 233 NZ LYS A 14 7.775 -8.167 -9.475 1.00 1.00 N ATOM 0 H LYS A 14 7.448 -12.111 -5.970 1.00 1.00 H new ATOM 0 HA LYS A 14 6.851 -14.595 -7.511 1.00 1.00 H new ATOM 0 HB2 LYS A 14 6.826 -13.316 -9.491 1.00 1.00 H new ATOM 0 HB3 LYS A 14 5.710 -12.566 -8.368 1.00 1.00 H new ATOM 0 HG2 LYS A 14 7.891 -11.138 -7.697 1.00 1.00 H new ATOM 0 HG3 LYS A 14 8.402 -11.585 -9.312 1.00 1.00 H new ATOM 0 HD2 LYS A 14 5.816 -10.805 -9.823 1.00 1.00 H new ATOM 0 HD3 LYS A 14 6.185 -9.772 -8.456 1.00 1.00 H new ATOM 0 HE2 LYS A 14 8.346 -9.923 -10.506 1.00 1.00 H new ATOM 0 HE3 LYS A 14 6.855 -9.199 -11.075 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 8.318 -7.549 -10.111 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 6.901 -7.683 -9.185 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 8.346 -8.385 -8.633 1.00 1.00 H new ATOM 246 N CYS A 15 9.194 -15.081 -7.885 1.00 1.00 N ATOM 247 CA CYS A 15 10.593 -15.446 -8.023 1.00 1.00 C ATOM 248 C CYS A 15 11.100 -14.911 -9.363 1.00 1.00 C ATOM 249 O CYS A 15 10.708 -15.403 -10.420 1.00 1.00 O ATOM 250 CB CYS A 15 10.798 -16.958 -7.898 1.00 1.00 C ATOM 251 SG CYS A 15 12.574 -17.365 -8.071 1.00 1.00 S ATOM 0 H CYS A 15 8.535 -15.832 -8.090 1.00 1.00 H new ATOM 0 HA CYS A 15 11.169 -14.999 -7.213 1.00 1.00 H new ATOM 0 HB2 CYS A 15 10.429 -17.305 -6.933 1.00 1.00 H new ATOM 0 HB3 CYS A 15 10.221 -17.476 -8.664 1.00 1.00 H new ATOM 0 HG CYS A 15 12.822 -18.491 -7.470 1.00 1.00 H new ATOM 256 N PHE A 16 11.963 -13.909 -9.276 1.00 1.00 N ATOM 257 CA PHE A 16 12.527 -13.302 -10.469 1.00 1.00 C ATOM 258 C PHE A 16 13.754 -14.078 -10.952 1.00 1.00 C ATOM 259 O PHE A 16 14.494 -13.603 -11.812 1.00 1.00 O ATOM 260 CB PHE A 16 12.953 -11.882 -10.089 1.00 1.00 C ATOM 261 CG PHE A 16 12.414 -10.799 -11.026 1.00 1.00 C ATOM 262 CD1 PHE A 16 11.077 -10.702 -11.255 1.00 1.00 C ATOM 263 CD2 PHE A 16 13.272 -9.933 -11.629 1.00 1.00 C ATOM 264 CE1 PHE A 16 10.576 -9.696 -12.124 1.00 1.00 C ATOM 265 CE2 PHE A 16 12.772 -8.928 -12.499 1.00 1.00 C ATOM 266 CZ PHE A 16 11.434 -8.831 -12.727 1.00 1.00 C ATOM 0 H PHE A 16 12.285 -13.503 -8.398 1.00 1.00 H new ATOM 0 HA PHE A 16 11.790 -13.305 -11.272 1.00 1.00 H new ATOM 0 HB2 PHE A 16 12.615 -11.671 -9.074 1.00 1.00 H new ATOM 0 HB3 PHE A 16 14.042 -11.831 -10.079 1.00 1.00 H new ATOM 0 HD1 PHE A 16 10.396 -11.390 -10.776 1.00 1.00 H new ATOM 0 HD2 PHE A 16 14.334 -10.010 -11.446 1.00 1.00 H new ATOM 0 HE1 PHE A 16 9.514 -9.618 -12.305 1.00 1.00 H new ATOM 0 HE2 PHE A 16 13.453 -8.241 -12.979 1.00 1.00 H new ATOM 0 HZ PHE A 16 11.053 -8.066 -13.388 1.00 1.00 H new ATOM 276 N ASN A 17 13.932 -15.258 -10.377 1.00 1.00 N ATOM 277 CA ASN A 17 15.057 -16.104 -10.738 1.00 1.00 C ATOM 278 C ASN A 17 14.581 -17.195 -11.698 1.00 1.00 C ATOM 279 O ASN A 17 15.265 -17.514 -12.670 1.00 1.00 O ATOM 280 CB ASN A 17 15.651 -16.786 -9.504 1.00 1.00 C ATOM 281 CG ASN A 17 16.999 -17.433 -9.830 1.00 1.00 C ATOM 282 OD1 ASN A 17 17.378 -17.592 -10.979 1.00 1.00 O ATOM 283 ND2 ASN A 17 17.698 -17.796 -8.759 1.00 1.00 N ATOM 0 H ASN A 17 13.316 -15.648 -9.664 1.00 1.00 H new ATOM 0 HA ASN A 17 15.816 -15.476 -11.203 1.00 1.00 H new ATOM 0 HB2 ASN A 17 15.778 -16.055 -8.706 1.00 1.00 H new ATOM 0 HB3 ASN A 17 14.960 -17.544 -9.135 1.00 1.00 H new ATOM 0 HD21 ASN A 17 18.611 -18.237 -8.871 1.00 1.00 H new ATOM 0 HD22 ASN A 17 17.321 -17.633 -7.825 1.00 1.00 H new ATOM 290 N CYS A 18 13.411 -17.739 -11.393 1.00 1.00 N ATOM 291 CA CYS A 18 12.836 -18.788 -12.217 1.00 1.00 C ATOM 292 C CYS A 18 11.623 -18.212 -12.950 1.00 1.00 C ATOM 293 O CYS A 18 11.411 -18.497 -14.128 1.00 1.00 O ATOM 294 CB CYS A 18 12.470 -20.021 -11.389 1.00 1.00 C ATOM 295 SG CYS A 18 11.322 -19.554 -10.043 1.00 1.00 S ATOM 0 H CYS A 18 12.846 -17.472 -10.587 1.00 1.00 H new ATOM 0 HA CYS A 18 13.573 -19.127 -12.946 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.008 -20.774 -12.028 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.371 -20.468 -10.970 1.00 1.00 H new ATOM 0 HG CYS A 18 11.930 -18.764 -9.208 1.00 1.00 H new ATOM 300 N GLY A 19 10.857 -17.412 -12.222 1.00 1.00 N ATOM 301 CA GLY A 19 9.670 -16.794 -12.788 1.00 1.00 C ATOM 302 C GLY A 19 8.400 -17.486 -12.289 1.00 1.00 C ATOM 303 O GLY A 19 7.381 -17.494 -12.979 1.00 1.00 O ATOM 0 H GLY A 19 11.035 -17.178 -11.245 1.00 1.00 H new ATOM 0 HA2 GLY A 19 9.642 -15.738 -12.519 1.00 1.00 H new ATOM 0 HA3 GLY A 19 9.713 -16.845 -13.876 1.00 1.00 H new ATOM 307 N LYS A 20 8.502 -18.051 -11.095 1.00 1.00 N ATOM 308 CA LYS A 20 7.374 -18.744 -10.496 1.00 1.00 C ATOM 309 C LYS A 20 6.977 -18.036 -9.199 1.00 1.00 C ATOM 310 O LYS A 20 7.838 -17.654 -8.407 1.00 1.00 O ATOM 311 CB LYS A 20 7.694 -20.229 -10.313 1.00 1.00 C ATOM 312 CG LYS A 20 7.223 -21.044 -11.520 1.00 1.00 C ATOM 313 CD LYS A 20 7.381 -22.544 -11.264 1.00 1.00 C ATOM 314 CE LYS A 20 6.081 -23.149 -10.732 1.00 1.00 C ATOM 315 NZ LYS A 20 6.343 -24.461 -10.097 1.00 1.00 N ATOM 0 H LYS A 20 9.349 -18.043 -10.526 1.00 1.00 H new ATOM 0 HA LYS A 20 6.509 -18.707 -11.158 1.00 1.00 H new ATOM 0 HB2 LYS A 20 8.768 -20.359 -10.178 1.00 1.00 H new ATOM 0 HB3 LYS A 20 7.212 -20.600 -9.409 1.00 1.00 H new ATOM 0 HG2 LYS A 20 6.179 -20.816 -11.732 1.00 1.00 H new ATOM 0 HG3 LYS A 20 7.797 -20.759 -12.402 1.00 1.00 H new ATOM 0 HD2 LYS A 20 7.669 -23.046 -12.188 1.00 1.00 H new ATOM 0 HD3 LYS A 20 8.185 -22.712 -10.547 1.00 1.00 H new ATOM 0 HE2 LYS A 20 5.627 -22.472 -10.008 1.00 1.00 H new ATOM 0 HE3 LYS A 20 5.368 -23.269 -11.548 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 5.450 -24.859 -9.741 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 6.756 -25.109 -10.797 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 7.007 -24.337 -9.306 1.00 1.00 H new ATOM 328 N GLU A 21 5.673 -17.883 -9.021 1.00 1.00 N ATOM 329 CA GLU A 21 5.151 -17.229 -7.833 1.00 1.00 C ATOM 330 C GLU A 21 5.096 -18.214 -6.665 1.00 1.00 C ATOM 331 O GLU A 21 4.803 -19.393 -6.856 1.00 1.00 O ATOM 332 CB GLU A 21 3.774 -16.620 -8.103 1.00 1.00 C ATOM 333 CG GLU A 21 2.727 -17.713 -8.328 1.00 1.00 C ATOM 334 CD GLU A 21 1.340 -17.106 -8.552 1.00 1.00 C ATOM 335 OE1 GLU A 21 0.820 -17.145 -9.677 1.00 1.00 O ATOM 336 OE2 GLU A 21 0.800 -16.581 -7.504 1.00 1.00 O ATOM 0 H GLU A 21 4.962 -18.201 -9.680 1.00 1.00 H new ATOM 0 HA GLU A 21 5.825 -16.416 -7.564 1.00 1.00 H new ATOM 0 HB2 GLU A 21 3.477 -15.995 -7.261 1.00 1.00 H new ATOM 0 HB3 GLU A 21 3.824 -15.973 -8.979 1.00 1.00 H new ATOM 0 HG2 GLU A 21 3.007 -18.318 -9.191 1.00 1.00 H new ATOM 0 HG3 GLU A 21 2.701 -18.380 -7.466 1.00 1.00 H new ATOM 344 N GLY A 22 5.383 -17.695 -5.480 1.00 1.00 N ATOM 345 CA GLY A 22 5.370 -18.514 -4.280 1.00 1.00 C ATOM 346 C GLY A 22 6.672 -18.354 -3.493 1.00 1.00 C ATOM 347 O GLY A 22 6.803 -18.883 -2.390 1.00 1.00 O ATOM 0 H GLY A 22 5.626 -16.717 -5.325 1.00 1.00 H new ATOM 0 HA2 GLY A 22 4.525 -18.232 -3.652 1.00 1.00 H new ATOM 0 HA3 GLY A 22 5.231 -19.561 -4.551 1.00 1.00 H new ATOM 351 N HIS A 23 7.601 -17.623 -4.090 1.00 1.00 N ATOM 352 CA HIS A 23 8.888 -17.386 -3.457 1.00 1.00 C ATOM 353 C HIS A 23 9.625 -16.268 -4.197 1.00 1.00 C ATOM 354 O HIS A 23 9.150 -15.777 -5.220 1.00 1.00 O ATOM 355 CB HIS A 23 9.700 -18.681 -3.378 1.00 1.00 C ATOM 356 CG HIS A 23 10.188 -19.183 -4.716 1.00 1.00 C ATOM 357 ND1 HIS A 23 9.375 -19.870 -5.600 1.00 1.00 N ATOM 358 CD2 HIS A 23 11.411 -19.089 -5.311 1.00 1.00 C ATOM 359 CE1 HIS A 23 10.088 -20.173 -6.675 1.00 1.00 C ATOM 360 NE2 HIS A 23 11.350 -19.688 -6.494 1.00 1.00 N ATOM 0 H HIS A 23 7.489 -17.187 -5.005 1.00 1.00 H new ATOM 0 HA HIS A 23 8.738 -17.056 -2.429 1.00 1.00 H new ATOM 0 HB2 HIS A 23 10.559 -18.520 -2.727 1.00 1.00 H new ATOM 0 HB3 HIS A 23 9.088 -19.454 -2.913 1.00 1.00 H new ATOM 0 HD1 HIS A 23 8.394 -20.104 -5.450 1.00 1.00 H new ATOM 0 HD2 HIS A 23 12.282 -18.608 -4.891 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.732 -20.710 -7.542 1.00 1.00 H new ATOM 368 N ILE A 24 10.774 -15.898 -3.650 1.00 1.00 N ATOM 369 CA ILE A 24 11.581 -14.847 -4.245 1.00 1.00 C ATOM 370 C ILE A 24 12.851 -15.459 -4.838 1.00 1.00 C ATOM 371 O ILE A 24 13.208 -16.591 -4.516 1.00 1.00 O ATOM 372 CB ILE A 24 11.851 -13.737 -3.226 1.00 1.00 C ATOM 373 CG1 ILE A 24 12.492 -14.302 -1.957 1.00 1.00 C ATOM 374 CG2 ILE A 24 10.575 -12.949 -2.922 1.00 1.00 C ATOM 375 CD1 ILE A 24 12.802 -13.187 -0.956 1.00 1.00 C ATOM 0 H ILE A 24 11.165 -16.307 -2.801 1.00 1.00 H new ATOM 0 HA ILE A 24 11.043 -14.372 -5.065 1.00 1.00 H new ATOM 0 HB ILE A 24 12.564 -13.038 -3.663 1.00 1.00 H new ATOM 0 HG12 ILE A 24 11.822 -15.030 -1.500 1.00 1.00 H new ATOM 0 HG13 ILE A 24 13.410 -14.831 -2.213 1.00 1.00 H new ATOM 0 HG21 ILE A 24 10.795 -12.167 -2.195 1.00 1.00 H new ATOM 0 HG22 ILE A 24 10.199 -12.497 -3.840 1.00 1.00 H new ATOM 0 HG23 ILE A 24 9.821 -13.622 -2.514 1.00 1.00 H new ATOM 0 HD11 ILE A 24 13.257 -13.616 -0.063 1.00 1.00 H new ATOM 0 HD12 ILE A 24 13.491 -12.474 -1.408 1.00 1.00 H new ATOM 0 HD13 ILE A 24 11.879 -12.676 -0.683 1.00 1.00 H new ATOM 387 N ALA A 25 13.499 -14.684 -5.695 1.00 1.00 N ATOM 388 CA ALA A 25 14.722 -15.136 -6.336 1.00 1.00 C ATOM 389 C ALA A 25 15.750 -15.502 -5.264 1.00 1.00 C ATOM 390 O ALA A 25 16.431 -16.521 -5.373 1.00 1.00 O ATOM 391 CB ALA A 25 15.232 -14.050 -7.286 1.00 1.00 C ATOM 0 H ALA A 25 13.200 -13.746 -5.961 1.00 1.00 H new ATOM 0 HA ALA A 25 14.535 -16.029 -6.932 1.00 1.00 H new ATOM 0 HB1 ALA A 25 16.150 -14.389 -7.767 1.00 1.00 H new ATOM 0 HB2 ALA A 25 14.477 -13.848 -8.046 1.00 1.00 H new ATOM 0 HB3 ALA A 25 15.433 -13.139 -6.723 1.00 1.00 H new ATOM 397 N LYS A 26 15.831 -14.651 -4.252 1.00 1.00 N ATOM 398 CA LYS A 26 16.764 -14.872 -3.161 1.00 1.00 C ATOM 399 C LYS A 26 16.383 -16.156 -2.422 1.00 1.00 C ATOM 400 O LYS A 26 17.199 -16.725 -1.697 1.00 1.00 O ATOM 401 CB LYS A 26 16.833 -13.640 -2.256 1.00 1.00 C ATOM 402 CG LYS A 26 17.952 -13.780 -1.222 1.00 1.00 C ATOM 403 CD LYS A 26 18.168 -12.467 -0.466 1.00 1.00 C ATOM 404 CE LYS A 26 19.058 -12.681 0.760 1.00 1.00 C ATOM 405 NZ LYS A 26 20.452 -12.280 0.464 1.00 1.00 N ATOM 0 H LYS A 26 15.265 -13.807 -4.165 1.00 1.00 H new ATOM 0 HA LYS A 26 17.774 -15.013 -3.547 1.00 1.00 H new ATOM 0 HB2 LYS A 26 17.002 -12.749 -2.861 1.00 1.00 H new ATOM 0 HB3 LYS A 26 15.878 -13.504 -1.748 1.00 1.00 H new ATOM 0 HG2 LYS A 26 17.703 -14.573 -0.517 1.00 1.00 H new ATOM 0 HG3 LYS A 26 18.877 -14.074 -1.719 1.00 1.00 H new ATOM 0 HD2 LYS A 26 18.626 -11.733 -1.129 1.00 1.00 H new ATOM 0 HD3 LYS A 26 17.206 -12.060 -0.155 1.00 1.00 H new ATOM 0 HE2 LYS A 26 18.677 -12.100 1.600 1.00 1.00 H new ATOM 0 HE3 LYS A 26 19.030 -13.729 1.059 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 21.043 -12.431 1.306 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 20.818 -12.852 -0.323 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 20.475 -11.274 0.201 1.00 1.00 H new ATOM 418 N ASN A 27 15.144 -16.576 -2.631 1.00 1.00 N ATOM 419 CA ASN A 27 14.645 -17.783 -1.993 1.00 1.00 C ATOM 420 C ASN A 27 14.340 -18.831 -3.065 1.00 1.00 C ATOM 421 O ASN A 27 13.448 -19.660 -2.891 1.00 1.00 O ATOM 422 CB ASN A 27 13.354 -17.505 -1.222 1.00 1.00 C ATOM 423 CG ASN A 27 13.324 -18.282 0.096 1.00 1.00 C ATOM 424 OD1 ASN A 27 12.580 -19.233 0.269 1.00 1.00 O ATOM 425 ND2 ASN A 27 14.172 -17.825 1.013 1.00 1.00 N ATOM 0 H ASN A 27 14.471 -16.102 -3.233 1.00 1.00 H new ATOM 0 HA ASN A 27 15.408 -18.139 -1.301 1.00 1.00 H new ATOM 0 HB2 ASN A 27 13.269 -16.437 -1.021 1.00 1.00 H new ATOM 0 HB3 ASN A 27 12.495 -17.784 -1.832 1.00 1.00 H new ATOM 0 HD21 ASN A 27 14.227 -18.276 1.926 1.00 1.00 H new ATOM 0 HD22 ASN A 27 14.767 -17.024 0.803 1.00 1.00 H new ATOM 432 N CYS A 28 15.096 -18.760 -4.150 1.00 1.00 N ATOM 433 CA CYS A 28 14.917 -19.692 -5.250 1.00 1.00 C ATOM 434 C CYS A 28 15.786 -20.923 -4.983 1.00 1.00 C ATOM 435 O CYS A 28 17.004 -20.811 -4.852 1.00 1.00 O ATOM 436 CB CYS A 28 15.243 -19.046 -6.598 1.00 1.00 C ATOM 437 SG CYS A 28 14.869 -20.213 -7.958 1.00 1.00 S ATOM 0 H CYS A 28 15.835 -18.071 -4.291 1.00 1.00 H new ATOM 0 HA CYS A 28 13.871 -19.992 -5.308 1.00 1.00 H new ATOM 0 HB2 CYS A 28 14.663 -18.132 -6.722 1.00 1.00 H new ATOM 0 HB3 CYS A 28 16.295 -18.763 -6.630 1.00 1.00 H new ATOM 0 HG CYS A 28 13.855 -19.772 -8.641 1.00 1.00 H new ATOM 561 N CYS A 36 7.434 -36.773 -9.579 1.00 1.00 N ATOM 562 CA CYS A 36 6.694 -38.023 -9.569 1.00 1.00 C ATOM 563 C CYS A 36 5.210 -37.702 -9.375 1.00 1.00 C ATOM 564 O CYS A 36 4.814 -37.187 -8.331 1.00 1.00 O ATOM 565 CB CYS A 36 7.215 -38.981 -8.496 1.00 1.00 C ATOM 566 SG CYS A 36 6.483 -40.642 -8.729 1.00 1.00 S ATOM 0 HA CYS A 36 6.832 -38.537 -10.520 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.302 -39.043 -8.549 1.00 1.00 H new ATOM 0 HB3 CYS A 36 6.966 -38.601 -7.505 1.00 1.00 H new ATOM 0 HG CYS A 36 7.426 -41.537 -8.720 1.00 1.00 H new ATOM 571 N TRP A 37 4.430 -38.019 -10.398 1.00 1.00 N ATOM 572 CA TRP A 37 2.999 -37.771 -10.353 1.00 1.00 C ATOM 573 C TRP A 37 2.320 -39.020 -9.789 1.00 1.00 C ATOM 574 O TRP A 37 1.103 -39.167 -9.888 1.00 1.00 O ATOM 575 CB TRP A 37 2.469 -37.372 -11.732 1.00 1.00 C ATOM 576 CG TRP A 37 2.560 -35.874 -12.024 1.00 1.00 C ATOM 577 CD1 TRP A 37 1.906 -34.873 -11.418 1.00 1.00 C ATOM 578 CD2 TRP A 37 3.384 -35.242 -13.027 1.00 1.00 C ATOM 579 NE1 TRP A 37 2.246 -33.648 -11.955 1.00 1.00 N ATOM 580 CE2 TRP A 37 3.173 -33.880 -12.965 1.00 1.00 C ATOM 581 CE3 TRP A 37 4.277 -35.803 -13.957 1.00 1.00 C ATOM 582 CZ2 TRP A 37 3.819 -32.965 -13.804 1.00 1.00 C ATOM 583 CZ3 TRP A 37 4.915 -34.875 -14.789 1.00 1.00 C ATOM 584 CH2 TRP A 37 4.714 -33.501 -14.738 1.00 1.00 C ATOM 0 H TRP A 37 4.762 -38.445 -11.263 1.00 1.00 H new ATOM 0 HA TRP A 37 2.773 -36.928 -9.700 1.00 1.00 H new ATOM 0 HB2 TRP A 37 3.027 -37.915 -12.495 1.00 1.00 H new ATOM 0 HB3 TRP A 37 1.428 -37.685 -11.814 1.00 1.00 H new ATOM 0 HD1 TRP A 37 1.201 -35.008 -10.611 1.00 1.00 H new ATOM 0 HE1 TRP A 37 1.884 -32.740 -11.664 1.00 1.00 H new ATOM 0 HE3 TRP A 37 4.457 -36.866 -14.024 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 3.637 -31.903 -13.735 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 5.612 -35.254 -15.522 1.00 1.00 H new ATOM 0 HH2 TRP A 37 5.246 -32.849 -15.416 1.00 1.00 H new ATOM 595 N LYS A 38 3.136 -39.888 -9.210 1.00 1.00 N ATOM 596 CA LYS A 38 2.629 -41.120 -8.630 1.00 1.00 C ATOM 597 C LYS A 38 2.587 -40.982 -7.107 1.00 1.00 C ATOM 598 O LYS A 38 1.608 -41.372 -6.471 1.00 1.00 O ATOM 599 CB LYS A 38 3.447 -42.318 -9.117 1.00 1.00 C ATOM 600 CG LYS A 38 2.656 -43.619 -8.967 1.00 1.00 C ATOM 601 CD LYS A 38 2.715 -44.135 -7.528 1.00 1.00 C ATOM 602 CE LYS A 38 1.357 -44.681 -7.085 1.00 1.00 C ATOM 603 NZ LYS A 38 0.447 -43.571 -6.720 1.00 1.00 N ATOM 0 H LYS A 38 4.145 -39.763 -9.130 1.00 1.00 H new ATOM 0 HA LYS A 38 1.607 -41.305 -8.962 1.00 1.00 H new ATOM 0 HB2 LYS A 38 3.723 -42.174 -10.162 1.00 1.00 H new ATOM 0 HB3 LYS A 38 4.375 -42.385 -8.549 1.00 1.00 H new ATOM 0 HG2 LYS A 38 1.618 -43.453 -9.255 1.00 1.00 H new ATOM 0 HG3 LYS A 38 3.058 -44.373 -9.644 1.00 1.00 H new ATOM 0 HD2 LYS A 38 3.469 -44.918 -7.449 1.00 1.00 H new ATOM 0 HD3 LYS A 38 3.022 -43.329 -6.861 1.00 1.00 H new ATOM 0 HE2 LYS A 38 0.916 -45.272 -7.888 1.00 1.00 H new ATOM 0 HE3 LYS A 38 1.487 -45.348 -6.233 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 0.239 -43.613 -5.702 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 0.901 -42.662 -6.943 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -0.439 -43.657 -7.258 1.00 1.00 H new ATOM 616 N CYS A 39 3.661 -40.427 -6.565 1.00 1.00 N ATOM 617 CA CYS A 39 3.759 -40.233 -5.128 1.00 1.00 C ATOM 618 C CYS A 39 3.621 -38.738 -4.835 1.00 1.00 C ATOM 619 O CYS A 39 3.195 -38.352 -3.747 1.00 1.00 O ATOM 620 CB CYS A 39 5.062 -40.807 -4.568 1.00 1.00 C ATOM 621 SG CYS A 39 6.483 -40.217 -5.558 1.00 1.00 S ATOM 0 H CYS A 39 4.471 -40.105 -7.095 1.00 1.00 H new ATOM 0 HA CYS A 39 2.956 -40.775 -4.629 1.00 1.00 H new ATOM 0 HB2 CYS A 39 5.184 -40.506 -3.527 1.00 1.00 H new ATOM 0 HB3 CYS A 39 5.025 -41.896 -4.583 1.00 1.00 H new ATOM 0 HG CYS A 39 6.320 -40.563 -6.800 1.00 1.00 H new ATOM 626 N GLY A 40 3.990 -37.937 -5.824 1.00 1.00 N ATOM 627 CA GLY A 40 3.912 -36.493 -5.685 1.00 1.00 C ATOM 628 C GLY A 40 5.286 -35.898 -5.366 1.00 1.00 C ATOM 629 O GLY A 40 5.422 -34.684 -5.222 1.00 1.00 O ATOM 0 H GLY A 40 4.344 -38.261 -6.724 1.00 1.00 H new ATOM 0 HA2 GLY A 40 3.527 -36.056 -6.606 1.00 1.00 H new ATOM 0 HA3 GLY A 40 3.208 -36.238 -4.893 1.00 1.00 H new ATOM 633 N LYS A 41 6.268 -36.781 -5.265 1.00 1.00 N ATOM 634 CA LYS A 41 7.626 -36.359 -4.965 1.00 1.00 C ATOM 635 C LYS A 41 8.177 -35.556 -6.144 1.00 1.00 C ATOM 636 O LYS A 41 8.505 -36.122 -7.186 1.00 1.00 O ATOM 637 CB LYS A 41 8.489 -37.563 -4.583 1.00 1.00 C ATOM 638 CG LYS A 41 9.431 -37.218 -3.427 1.00 1.00 C ATOM 639 CD LYS A 41 8.893 -37.762 -2.102 1.00 1.00 C ATOM 640 CE LYS A 41 8.880 -36.672 -1.027 1.00 1.00 C ATOM 641 NZ LYS A 41 7.545 -36.039 -0.948 1.00 1.00 N ATOM 0 H LYS A 41 6.151 -37.787 -5.386 1.00 1.00 H new ATOM 0 HA LYS A 41 7.638 -35.700 -4.097 1.00 1.00 H new ATOM 0 HB2 LYS A 41 7.849 -38.398 -4.298 1.00 1.00 H new ATOM 0 HB3 LYS A 41 9.070 -37.887 -5.446 1.00 1.00 H new ATOM 0 HG2 LYS A 41 10.419 -37.635 -3.621 1.00 1.00 H new ATOM 0 HG3 LYS A 41 9.549 -36.137 -3.359 1.00 1.00 H new ATOM 0 HD2 LYS A 41 7.884 -38.148 -2.246 1.00 1.00 H new ATOM 0 HD3 LYS A 41 9.510 -38.598 -1.771 1.00 1.00 H new ATOM 0 HE2 LYS A 41 9.143 -37.103 -0.061 1.00 1.00 H new ATOM 0 HE3 LYS A 41 9.634 -35.918 -1.256 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 7.553 -35.302 -0.214 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 7.309 -35.611 -1.866 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 6.833 -36.758 -0.708 1.00 1.00 H new ATOM 654 N GLU A 42 8.263 -34.249 -5.941 1.00 1.00 N ATOM 655 CA GLU A 42 8.769 -33.362 -6.974 1.00 1.00 C ATOM 656 C GLU A 42 10.287 -33.507 -7.101 1.00 1.00 C ATOM 657 O GLU A 42 11.034 -32.606 -6.724 1.00 1.00 O ATOM 658 CB GLU A 42 8.379 -31.911 -6.691 1.00 1.00 C ATOM 659 CG GLU A 42 9.031 -31.410 -5.401 1.00 1.00 C ATOM 660 CD GLU A 42 7.979 -30.876 -4.426 1.00 1.00 C ATOM 661 OE1 GLU A 42 8.001 -29.686 -4.080 1.00 1.00 O ATOM 662 OE2 GLU A 42 7.116 -31.747 -4.025 1.00 1.00 O ATOM 0 H GLU A 42 7.990 -33.783 -5.075 1.00 1.00 H new ATOM 0 HA GLU A 42 8.315 -33.646 -7.923 1.00 1.00 H new ATOM 0 HB2 GLU A 42 8.683 -31.279 -7.526 1.00 1.00 H new ATOM 0 HB3 GLU A 42 7.295 -31.831 -6.610 1.00 1.00 H new ATOM 0 HG2 GLU A 42 9.588 -32.221 -4.932 1.00 1.00 H new ATOM 0 HG3 GLU A 42 9.749 -30.623 -5.634 1.00 1.00 H new ATOM 670 N GLY A 43 10.698 -34.649 -7.634 1.00 1.00 N ATOM 671 CA GLY A 43 12.113 -34.923 -7.815 1.00 1.00 C ATOM 672 C GLY A 43 12.324 -36.172 -8.674 1.00 1.00 C ATOM 673 O GLY A 43 12.780 -36.077 -9.813 1.00 1.00 O ATOM 0 H GLY A 43 10.076 -35.394 -7.946 1.00 1.00 H new ATOM 0 HA2 GLY A 43 12.595 -34.067 -8.287 1.00 1.00 H new ATOM 0 HA3 GLY A 43 12.588 -35.061 -6.843 1.00 1.00 H new ATOM 677 N HIS A 44 11.982 -37.314 -8.096 1.00 1.00 N ATOM 678 CA HIS A 44 12.128 -38.580 -8.794 1.00 1.00 C ATOM 679 C HIS A 44 10.940 -38.786 -9.736 1.00 1.00 C ATOM 680 O HIS A 44 9.949 -38.061 -9.660 1.00 1.00 O ATOM 681 CB HIS A 44 12.304 -39.730 -7.801 1.00 1.00 C ATOM 682 CG HIS A 44 11.017 -40.193 -7.162 1.00 1.00 C ATOM 683 ND1 HIS A 44 10.793 -40.132 -5.797 1.00 1.00 N ATOM 684 CD2 HIS A 44 9.887 -40.722 -7.714 1.00 1.00 C ATOM 685 CE1 HIS A 44 9.581 -40.607 -5.551 1.00 1.00 C ATOM 686 NE2 HIS A 44 9.021 -40.973 -6.740 1.00 1.00 N ATOM 0 H HIS A 44 11.604 -37.389 -7.152 1.00 1.00 H new ATOM 0 HA HIS A 44 13.031 -38.562 -9.403 1.00 1.00 H new ATOM 0 HB2 HIS A 44 12.766 -40.573 -8.315 1.00 1.00 H new ATOM 0 HB3 HIS A 44 12.994 -39.417 -7.018 1.00 1.00 H new ATOM 0 HD2 HIS A 44 9.725 -40.906 -8.766 1.00 1.00 H new ATOM 0 HE1 HIS A 44 9.117 -40.690 -4.579 1.00 1.00 H new ATOM 0 HE2 HIS A 44 8.091 -41.373 -6.861 1.00 1.00 H new ATOM 694 N GLN A 45 11.079 -39.778 -10.603 1.00 1.00 N ATOM 695 CA GLN A 45 10.030 -40.089 -11.559 1.00 1.00 C ATOM 696 C GLN A 45 9.483 -41.496 -11.308 1.00 1.00 C ATOM 697 O GLN A 45 10.032 -42.244 -10.500 1.00 1.00 O ATOM 698 CB GLN A 45 10.536 -39.946 -12.995 1.00 1.00 C ATOM 699 CG GLN A 45 11.386 -38.684 -13.153 1.00 1.00 C ATOM 700 CD GLN A 45 12.187 -38.722 -14.456 1.00 1.00 C ATOM 701 OE1 GLN A 45 12.108 -39.656 -15.237 1.00 1.00 O ATOM 702 NE2 GLN A 45 12.962 -37.657 -14.646 1.00 1.00 N ATOM 0 H GLN A 45 11.902 -40.377 -10.663 1.00 1.00 H new ATOM 0 HA GLN A 45 9.218 -39.375 -11.422 1.00 1.00 H new ATOM 0 HB2 GLN A 45 11.125 -40.822 -13.266 1.00 1.00 H new ATOM 0 HB3 GLN A 45 9.690 -39.907 -13.681 1.00 1.00 H new ATOM 0 HG2 GLN A 45 10.743 -37.804 -13.143 1.00 1.00 H new ATOM 0 HG3 GLN A 45 12.066 -38.591 -12.306 1.00 1.00 H new ATOM 0 HE21 GLN A 45 12.981 -36.910 -13.952 1.00 1.00 H new ATOM 0 HE22 GLN A 45 13.537 -37.588 -15.486 1.00 1.00 H new ATOM 711 N MET A 46 8.409 -41.814 -12.016 1.00 1.00 N ATOM 712 CA MET A 46 7.782 -43.118 -11.880 1.00 1.00 C ATOM 713 C MET A 46 8.785 -44.240 -12.156 1.00 1.00 C ATOM 714 O MET A 46 8.864 -45.208 -11.401 1.00 1.00 O ATOM 715 CB MET A 46 6.612 -43.227 -12.859 1.00 1.00 C ATOM 716 CG MET A 46 7.106 -43.209 -14.307 1.00 1.00 C ATOM 717 SD MET A 46 5.726 -42.997 -15.420 1.00 1.00 S ATOM 718 CE MET A 46 6.522 -42.082 -16.730 1.00 1.00 C ATOM 0 H MET A 46 7.957 -41.191 -12.686 1.00 1.00 H new ATOM 0 HA MET A 46 7.421 -43.222 -10.857 1.00 1.00 H new ATOM 0 HB2 MET A 46 6.060 -44.148 -12.671 1.00 1.00 H new ATOM 0 HB3 MET A 46 5.919 -42.401 -12.697 1.00 1.00 H new ATOM 0 HG2 MET A 46 7.823 -42.400 -14.445 1.00 1.00 H new ATOM 0 HG3 MET A 46 7.627 -44.139 -14.534 1.00 1.00 H new ATOM 0 HE1 MET A 46 5.797 -41.864 -17.514 1.00 1.00 H new ATOM 0 HE2 MET A 46 6.918 -41.147 -16.333 1.00 1.00 H new ATOM 0 HE3 MET A 46 7.338 -42.675 -17.144 1.00 1.00 H new ATOM 728 N LYS A 47 9.527 -44.073 -13.241 1.00 1.00 N ATOM 729 CA LYS A 47 10.522 -45.059 -13.627 1.00 1.00 C ATOM 730 C LYS A 47 11.637 -45.089 -12.580 1.00 1.00 C ATOM 731 O LYS A 47 12.391 -46.058 -12.498 1.00 1.00 O ATOM 732 CB LYS A 47 11.020 -44.791 -15.048 1.00 1.00 C ATOM 733 CG LYS A 47 11.731 -46.018 -15.621 1.00 1.00 C ATOM 734 CD LYS A 47 13.245 -45.804 -15.666 1.00 1.00 C ATOM 735 CE LYS A 47 13.974 -46.861 -14.834 1.00 1.00 C ATOM 736 NZ LYS A 47 14.490 -47.941 -15.705 1.00 1.00 N ATOM 0 H LYS A 47 9.459 -43.269 -13.865 1.00 1.00 H new ATOM 0 HA LYS A 47 10.081 -46.055 -13.652 1.00 1.00 H new ATOM 0 HB2 LYS A 47 10.179 -44.522 -15.687 1.00 1.00 H new ATOM 0 HB3 LYS A 47 11.702 -43.940 -15.044 1.00 1.00 H new ATOM 0 HG2 LYS A 47 11.502 -46.893 -15.012 1.00 1.00 H new ATOM 0 HG3 LYS A 47 11.359 -46.222 -16.625 1.00 1.00 H new ATOM 0 HD2 LYS A 47 13.591 -45.847 -16.699 1.00 1.00 H new ATOM 0 HD3 LYS A 47 13.487 -44.810 -15.290 1.00 1.00 H new ATOM 0 HE2 LYS A 47 14.798 -46.399 -14.290 1.00 1.00 H new ATOM 0 HE3 LYS A 47 13.295 -47.279 -14.090 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 14.982 -48.650 -15.124 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 13.698 -48.392 -16.205 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 15.154 -47.541 -16.398 1.00 1.00 H new ATOM 749 N ASP A 48 11.707 -44.016 -11.806 1.00 1.00 N ATOM 750 CA ASP A 48 12.718 -43.907 -10.767 1.00 1.00 C ATOM 751 C ASP A 48 12.033 -43.821 -9.402 1.00 1.00 C ATOM 752 O ASP A 48 12.612 -43.312 -8.444 1.00 1.00 O ATOM 753 CB ASP A 48 13.563 -42.645 -10.952 1.00 1.00 C ATOM 754 CG ASP A 48 15.036 -42.791 -10.563 1.00 1.00 C ATOM 755 OD1 ASP A 48 15.904 -43.015 -11.420 1.00 1.00 O ATOM 756 OD2 ASP A 48 15.282 -42.663 -9.303 1.00 1.00 O ATOM 0 H ASP A 48 11.080 -43.214 -11.877 1.00 1.00 H new ATOM 0 HA ASP A 48 13.361 -44.785 -10.829 1.00 1.00 H new ATOM 0 HB2 ASP A 48 13.507 -42.338 -11.996 1.00 1.00 H new ATOM 0 HB3 ASP A 48 13.124 -41.842 -10.360 1.00 1.00 H new ATOM 762 N CYS A 49 10.809 -44.327 -9.357 1.00 1.00 N ATOM 763 CA CYS A 49 10.039 -44.315 -8.125 1.00 1.00 C ATOM 764 C CYS A 49 10.485 -45.500 -7.267 1.00 1.00 C ATOM 765 O CYS A 49 10.193 -46.650 -7.590 1.00 1.00 O ATOM 766 CB CYS A 49 8.534 -44.343 -8.398 1.00 1.00 C ATOM 767 SG CYS A 49 7.609 -44.226 -6.823 1.00 1.00 S ATOM 0 H CYS A 49 10.332 -44.748 -10.154 1.00 1.00 H new ATOM 0 HA CYS A 49 10.227 -43.387 -7.586 1.00 1.00 H new ATOM 0 HB2 CYS A 49 8.260 -43.516 -9.053 1.00 1.00 H new ATOM 0 HB3 CYS A 49 8.268 -45.263 -8.918 1.00 1.00 H new ATOM 0 HG CYS A 49 6.332 -44.249 -7.067 1.00 1.00 H new