USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 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 142:sc= 1.01 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 157:sc= 0.98 (180deg=0) USER MOD Set 1.3: A 39 CYS SG : rot -65:sc= -2.49 USER MOD Set 1.4: A 44 HIS : no HD1:sc= -4.33! K(o=-3.9!,f=-6) USER MOD Set 1.5: A 49 CYS SG : rot 140:sc= 0.979 USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -1.9 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 0.853 F(o=-16,f=-13) USER MOD Set 2.3: A 18 CYS SG : rot -56:sc= -2.97 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -9.1! C(o=-13!,f=-18!) USER MOD Set 2.5: A 28 CYS SG : rot -148:sc= 0.339 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= -0.0965 X(o=-0.096,f=-0.58) 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 -147:sc= -0.203 (180deg=-0.89) USER MOD Single : A 47 LYS NZ :NH3+ -166:sc=-0.00974 (180deg=-0.176) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 13.903 23.819 8.595 1.00 1.00 N ATOM 210 CA VAL A 13 12.791 24.635 8.136 1.00 1.00 C ATOM 211 C VAL A 13 11.745 23.737 7.473 1.00 1.00 C ATOM 212 O VAL A 13 11.907 22.518 7.428 1.00 1.00 O ATOM 213 CB VAL A 13 13.302 25.742 7.211 1.00 1.00 C ATOM 214 CG1 VAL A 13 14.453 26.511 7.860 1.00 1.00 C ATOM 215 CG2 VAL A 13 13.718 25.173 5.853 1.00 1.00 C ATOM 0 HA VAL A 13 12.307 25.130 8.978 1.00 1.00 H new ATOM 0 HB VAL A 13 12.484 26.443 7.044 1.00 1.00 H new ATOM 0 HG11 VAL A 13 14.797 27.292 7.182 1.00 1.00 H new ATOM 0 HG12 VAL A 13 14.109 26.964 8.790 1.00 1.00 H new ATOM 0 HG13 VAL A 13 15.274 25.826 8.072 1.00 1.00 H new ATOM 0 HG21 VAL A 13 14.077 25.980 5.215 1.00 1.00 H new ATOM 0 HG22 VAL A 13 14.513 24.441 5.993 1.00 1.00 H new ATOM 0 HG23 VAL A 13 12.861 24.692 5.382 1.00 1.00 H new ATOM 225 N LYS A 14 10.695 24.373 6.975 1.00 1.00 N ATOM 226 CA LYS A 14 9.623 23.647 6.317 1.00 1.00 C ATOM 227 C LYS A 14 9.065 24.496 5.173 1.00 1.00 C ATOM 228 O LYS A 14 8.949 25.714 5.298 1.00 1.00 O ATOM 229 CB LYS A 14 8.564 23.216 7.334 1.00 1.00 C ATOM 230 CG LYS A 14 8.047 24.416 8.130 1.00 1.00 C ATOM 231 CD LYS A 14 8.690 24.473 9.517 1.00 1.00 C ATOM 232 CE LYS A 14 7.649 24.795 10.591 1.00 1.00 C ATOM 233 NZ LYS A 14 8.289 24.887 11.922 1.00 1.00 N ATOM 0 H LYS A 14 10.564 25.384 7.014 1.00 1.00 H new ATOM 0 HA LYS A 14 10.003 22.725 5.876 1.00 1.00 H new ATOM 0 HB2 LYS A 14 7.734 22.733 6.818 1.00 1.00 H new ATOM 0 HB3 LYS A 14 8.988 22.479 8.015 1.00 1.00 H new ATOM 0 HG2 LYS A 14 8.262 25.337 7.588 1.00 1.00 H new ATOM 0 HG3 LYS A 14 6.964 24.351 8.230 1.00 1.00 H new ATOM 0 HD2 LYS A 14 9.165 23.518 9.741 1.00 1.00 H new ATOM 0 HD3 LYS A 14 9.474 25.230 9.527 1.00 1.00 H new ATOM 0 HE2 LYS A 14 7.152 25.736 10.354 1.00 1.00 H new ATOM 0 HE3 LYS A 14 6.880 24.023 10.603 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 7.568 25.106 12.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 8.743 23.980 12.153 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 9.006 25.640 11.911 1.00 1.00 H new ATOM 246 N CYS A 15 8.735 23.819 4.082 1.00 1.00 N ATOM 247 CA CYS A 15 8.192 24.496 2.917 1.00 1.00 C ATOM 248 C CYS A 15 6.714 24.790 3.177 1.00 1.00 C ATOM 249 O CYS A 15 5.910 23.870 3.323 1.00 1.00 O ATOM 250 CB CYS A 15 8.395 23.676 1.641 1.00 1.00 C ATOM 251 SG CYS A 15 7.839 24.636 0.185 1.00 1.00 S ATOM 0 H CYS A 15 8.833 22.809 3.981 1.00 1.00 H new ATOM 0 HA CYS A 15 8.725 25.433 2.757 1.00 1.00 H new ATOM 0 HB2 CYS A 15 9.447 23.411 1.532 1.00 1.00 H new ATOM 0 HB3 CYS A 15 7.836 22.742 1.706 1.00 1.00 H new ATOM 0 HG CYS A 15 8.290 24.080 -0.900 1.00 1.00 H new ATOM 256 N PHE A 16 6.399 26.076 3.227 1.00 1.00 N ATOM 257 CA PHE A 16 5.031 26.503 3.467 1.00 1.00 C ATOM 258 C PHE A 16 4.232 26.541 2.163 1.00 1.00 C ATOM 259 O PHE A 16 3.060 26.917 2.159 1.00 1.00 O ATOM 260 CB PHE A 16 5.099 27.916 4.050 1.00 1.00 C ATOM 261 CG PHE A 16 4.848 27.979 5.558 1.00 1.00 C ATOM 262 CD1 PHE A 16 5.790 27.519 6.424 1.00 1.00 C ATOM 263 CD2 PHE A 16 3.683 28.496 6.033 1.00 1.00 C ATOM 264 CE1 PHE A 16 5.557 27.577 7.824 1.00 1.00 C ATOM 265 CE2 PHE A 16 3.450 28.555 7.432 1.00 1.00 C ATOM 266 CZ PHE A 16 4.392 28.094 8.298 1.00 1.00 C ATOM 0 H PHE A 16 7.068 26.836 3.105 1.00 1.00 H new ATOM 0 HA PHE A 16 4.537 25.806 4.145 1.00 1.00 H new ATOM 0 HB2 PHE A 16 6.081 28.339 3.837 1.00 1.00 H new ATOM 0 HB3 PHE A 16 4.365 28.543 3.543 1.00 1.00 H new ATOM 0 HD1 PHE A 16 6.716 27.109 6.047 1.00 1.00 H new ATOM 0 HD2 PHE A 16 2.935 28.862 5.345 1.00 1.00 H new ATOM 0 HE1 PHE A 16 6.305 27.211 8.512 1.00 1.00 H new ATOM 0 HE2 PHE A 16 2.525 28.966 7.809 1.00 1.00 H new ATOM 0 HZ PHE A 16 4.215 28.139 9.362 1.00 1.00 H new ATOM 276 N ASN A 17 4.897 26.147 1.087 1.00 1.00 N ATOM 277 CA ASN A 17 4.263 26.131 -0.221 1.00 1.00 C ATOM 278 C ASN A 17 3.639 24.755 -0.464 1.00 1.00 C ATOM 279 O ASN A 17 2.449 24.652 -0.757 1.00 1.00 O ATOM 280 CB ASN A 17 5.283 26.390 -1.331 1.00 1.00 C ATOM 281 CG ASN A 17 4.589 26.570 -2.682 1.00 1.00 C ATOM 282 OD1 ASN A 17 4.472 25.447 -3.384 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 4.187 27.657 -3.063 1.00 1.00 N flip ATOM 0 H ASN A 17 5.869 25.836 1.094 1.00 1.00 H new ATOM 0 HA ASN A 17 3.505 26.914 -0.238 1.00 1.00 H new ATOM 0 HB2 ASN A 17 5.864 27.281 -1.095 1.00 1.00 H new ATOM 0 HB3 ASN A 17 5.985 25.558 -1.387 1.00 1.00 H new ATOM 0 HD21 ASN A 17 4.309 28.481 -2.474 1.00 1.00 H new ATOM 0 HD22 ASN A 17 3.729 27.742 -3.970 1.00 1.00 H new ATOM 290 N CYS A 18 4.471 23.732 -0.332 1.00 1.00 N ATOM 291 CA CYS A 18 4.017 22.367 -0.534 1.00 1.00 C ATOM 292 C CYS A 18 3.604 21.793 0.823 1.00 1.00 C ATOM 293 O CYS A 18 2.724 20.936 0.897 1.00 1.00 O ATOM 294 CB CYS A 18 5.085 21.509 -1.215 1.00 1.00 C ATOM 295 SG CYS A 18 6.686 21.700 -0.350 1.00 1.00 S ATOM 0 H CYS A 18 5.457 23.822 -0.088 1.00 1.00 H new ATOM 0 HA CYS A 18 3.159 22.363 -1.207 1.00 1.00 H new ATOM 0 HB2 CYS A 18 4.781 20.462 -1.208 1.00 1.00 H new ATOM 0 HB3 CYS A 18 5.189 21.804 -2.259 1.00 1.00 H new ATOM 0 HG CYS A 18 7.011 22.958 -0.311 1.00 1.00 H new ATOM 300 N GLY A 19 4.259 22.288 1.863 1.00 1.00 N ATOM 301 CA GLY A 19 3.971 21.835 3.213 1.00 1.00 C ATOM 302 C GLY A 19 4.945 20.736 3.642 1.00 1.00 C ATOM 303 O GLY A 19 4.851 20.217 4.753 1.00 1.00 O ATOM 0 H GLY A 19 4.988 22.998 1.798 1.00 1.00 H new ATOM 0 HA2 GLY A 19 4.038 22.675 3.904 1.00 1.00 H new ATOM 0 HA3 GLY A 19 2.949 21.460 3.264 1.00 1.00 H new ATOM 307 N LYS A 20 5.858 20.413 2.738 1.00 1.00 N ATOM 308 CA LYS A 20 6.848 19.385 3.009 1.00 1.00 C ATOM 309 C LYS A 20 7.986 19.984 3.838 1.00 1.00 C ATOM 310 O LYS A 20 8.647 20.926 3.403 1.00 1.00 O ATOM 311 CB LYS A 20 7.315 18.733 1.705 1.00 1.00 C ATOM 312 CG LYS A 20 7.336 17.208 1.831 1.00 1.00 C ATOM 313 CD LYS A 20 8.682 16.639 1.378 1.00 1.00 C ATOM 314 CE LYS A 20 8.493 15.332 0.606 1.00 1.00 C ATOM 315 NZ LYS A 20 9.560 14.367 0.952 1.00 1.00 N ATOM 0 H LYS A 20 5.933 20.845 1.817 1.00 1.00 H new ATOM 0 HA LYS A 20 6.410 18.582 3.601 1.00 1.00 H new ATOM 0 HB2 LYS A 20 6.652 19.025 0.891 1.00 1.00 H new ATOM 0 HB3 LYS A 20 8.311 19.094 1.450 1.00 1.00 H new ATOM 0 HG2 LYS A 20 7.146 16.922 2.866 1.00 1.00 H new ATOM 0 HG3 LYS A 20 6.535 16.779 1.230 1.00 1.00 H new ATOM 0 HD2 LYS A 20 9.195 17.366 0.749 1.00 1.00 H new ATOM 0 HD3 LYS A 20 9.318 16.464 2.246 1.00 1.00 H new ATOM 0 HE2 LYS A 20 7.518 14.904 0.838 1.00 1.00 H new ATOM 0 HE3 LYS A 20 8.507 15.530 -0.466 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 9.417 13.485 0.419 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 10.487 14.772 0.709 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 9.528 14.165 1.972 1.00 1.00 H new ATOM 328 N GLU A 21 8.179 19.414 5.018 1.00 1.00 N ATOM 329 CA GLU A 21 9.226 19.880 5.912 1.00 1.00 C ATOM 330 C GLU A 21 10.600 19.469 5.380 1.00 1.00 C ATOM 331 O GLU A 21 10.768 18.361 4.874 1.00 1.00 O ATOM 332 CB GLU A 21 9.008 19.354 7.332 1.00 1.00 C ATOM 333 CG GLU A 21 8.869 17.831 7.338 1.00 1.00 C ATOM 334 CD GLU A 21 7.397 17.414 7.350 1.00 1.00 C ATOM 335 OE1 GLU A 21 6.541 18.147 6.834 1.00 1.00 O ATOM 336 OE2 GLU A 21 7.156 16.282 7.920 1.00 1.00 O ATOM 0 H GLU A 21 7.628 18.634 5.376 1.00 1.00 H new ATOM 0 HA GLU A 21 9.185 20.968 5.952 1.00 1.00 H new ATOM 0 HB2 GLU A 21 9.845 19.649 7.965 1.00 1.00 H new ATOM 0 HB3 GLU A 21 8.112 19.806 7.757 1.00 1.00 H new ATOM 0 HG2 GLU A 21 9.361 17.414 6.460 1.00 1.00 H new ATOM 0 HG3 GLU A 21 9.374 17.420 8.212 1.00 1.00 H new ATOM 344 N GLY A 22 11.548 20.385 5.514 1.00 1.00 N ATOM 345 CA GLY A 22 12.903 20.132 5.053 1.00 1.00 C ATOM 346 C GLY A 22 13.441 21.320 4.253 1.00 1.00 C ATOM 347 O GLY A 22 14.588 21.727 4.433 1.00 1.00 O ATOM 0 H GLY A 22 11.405 21.303 5.935 1.00 1.00 H new ATOM 0 HA2 GLY A 22 13.552 19.941 5.908 1.00 1.00 H new ATOM 0 HA3 GLY A 22 12.919 19.235 4.434 1.00 1.00 H new ATOM 351 N HIS A 23 12.587 21.844 3.385 1.00 1.00 N ATOM 352 CA HIS A 23 12.961 22.976 2.556 1.00 1.00 C ATOM 353 C HIS A 23 12.040 24.160 2.858 1.00 1.00 C ATOM 354 O HIS A 23 11.199 24.084 3.752 1.00 1.00 O ATOM 355 CB HIS A 23 12.965 22.589 1.076 1.00 1.00 C ATOM 356 CG HIS A 23 11.591 22.327 0.507 1.00 1.00 C ATOM 357 ND1 HIS A 23 10.872 21.177 0.782 1.00 1.00 N ATOM 358 CD2 HIS A 23 10.813 23.078 -0.324 1.00 1.00 C ATOM 359 CE1 HIS A 23 9.715 21.243 0.140 1.00 1.00 C ATOM 360 NE2 HIS A 23 9.681 22.422 -0.546 1.00 1.00 N ATOM 0 H HIS A 23 11.636 21.504 3.239 1.00 1.00 H new ATOM 0 HA HIS A 23 13.980 23.284 2.793 1.00 1.00 H new ATOM 0 HB2 HIS A 23 13.438 23.387 0.504 1.00 1.00 H new ATOM 0 HB3 HIS A 23 13.577 21.697 0.946 1.00 1.00 H new ATOM 0 HD1 HIS A 23 11.181 20.409 1.378 1.00 1.00 H new ATOM 0 HD2 HIS A 23 11.074 24.043 -0.732 1.00 1.00 H new ATOM 0 HE1 HIS A 23 8.936 20.495 0.157 1.00 1.00 H new ATOM 368 N ILE A 24 12.228 25.225 2.093 1.00 1.00 N ATOM 369 CA ILE A 24 11.424 26.423 2.266 1.00 1.00 C ATOM 370 C ILE A 24 10.677 26.723 0.966 1.00 1.00 C ATOM 371 O ILE A 24 10.984 26.149 -0.078 1.00 1.00 O ATOM 372 CB ILE A 24 12.291 27.583 2.759 1.00 1.00 C ATOM 373 CG1 ILE A 24 13.719 27.468 2.223 1.00 1.00 C ATOM 374 CG2 ILE A 24 12.258 27.683 4.286 1.00 1.00 C ATOM 375 CD1 ILE A 24 14.575 28.649 2.684 1.00 1.00 C ATOM 0 H ILE A 24 12.926 25.283 1.351 1.00 1.00 H new ATOM 0 HA ILE A 24 10.670 26.268 3.038 1.00 1.00 H new ATOM 0 HB ILE A 24 11.874 28.511 2.367 1.00 1.00 H new ATOM 0 HG12 ILE A 24 14.166 26.535 2.566 1.00 1.00 H new ATOM 0 HG13 ILE A 24 13.700 27.431 1.134 1.00 1.00 H new ATOM 0 HG21 ILE A 24 12.883 28.516 4.610 1.00 1.00 H new ATOM 0 HG22 ILE A 24 11.233 27.848 4.618 1.00 1.00 H new ATOM 0 HG23 ILE A 24 12.635 26.757 4.720 1.00 1.00 H new ATOM 0 HD11 ILE A 24 15.585 28.542 2.289 1.00 1.00 H new ATOM 0 HD12 ILE A 24 14.139 29.579 2.319 1.00 1.00 H new ATOM 0 HD13 ILE A 24 14.612 28.669 3.773 1.00 1.00 H new ATOM 387 N ALA A 25 9.709 27.622 1.071 1.00 1.00 N ATOM 388 CA ALA A 25 8.915 28.006 -0.084 1.00 1.00 C ATOM 389 C ALA A 25 9.830 28.624 -1.144 1.00 1.00 C ATOM 390 O ALA A 25 9.610 28.443 -2.341 1.00 1.00 O ATOM 391 CB ALA A 25 7.803 28.960 0.354 1.00 1.00 C ATOM 0 H ALA A 25 9.457 28.096 1.938 1.00 1.00 H new ATOM 0 HA ALA A 25 8.438 27.133 -0.529 1.00 1.00 H new ATOM 0 HB1 ALA A 25 7.208 29.248 -0.513 1.00 1.00 H new ATOM 0 HB2 ALA A 25 7.164 28.463 1.084 1.00 1.00 H new ATOM 0 HB3 ALA A 25 8.243 29.850 0.803 1.00 1.00 H new ATOM 397 N LYS A 26 10.836 29.341 -0.666 1.00 1.00 N ATOM 398 CA LYS A 26 11.785 29.987 -1.557 1.00 1.00 C ATOM 399 C LYS A 26 12.527 28.920 -2.365 1.00 1.00 C ATOM 400 O LYS A 26 13.013 29.193 -3.461 1.00 1.00 O ATOM 401 CB LYS A 26 12.710 30.917 -0.770 1.00 1.00 C ATOM 402 CG LYS A 26 13.379 31.936 -1.696 1.00 1.00 C ATOM 403 CD LYS A 26 12.776 33.329 -1.505 1.00 1.00 C ATOM 404 CE LYS A 26 13.679 34.405 -2.110 1.00 1.00 C ATOM 405 NZ LYS A 26 13.711 34.286 -3.585 1.00 1.00 N ATOM 0 H LYS A 26 11.015 29.489 0.327 1.00 1.00 H new ATOM 0 HA LYS A 26 11.264 30.624 -2.272 1.00 1.00 H new ATOM 0 HB2 LYS A 26 12.139 31.438 -0.001 1.00 1.00 H new ATOM 0 HB3 LYS A 26 13.472 30.330 -0.258 1.00 1.00 H new ATOM 0 HG2 LYS A 26 14.450 31.968 -1.494 1.00 1.00 H new ATOM 0 HG3 LYS A 26 13.260 31.623 -2.733 1.00 1.00 H new ATOM 0 HD2 LYS A 26 11.792 33.370 -1.972 1.00 1.00 H new ATOM 0 HD3 LYS A 26 12.633 33.525 -0.442 1.00 1.00 H new ATOM 0 HE2 LYS A 26 13.317 35.393 -1.827 1.00 1.00 H new ATOM 0 HE3 LYS A 26 14.688 34.308 -1.710 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 14.329 35.024 -3.980 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 14.078 33.350 -3.850 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 12.749 34.401 -3.963 1.00 1.00 H new ATOM 418 N ASN A 27 12.591 27.727 -1.791 1.00 1.00 N ATOM 419 CA ASN A 27 13.266 26.618 -2.444 1.00 1.00 C ATOM 420 C ASN A 27 12.223 25.619 -2.949 1.00 1.00 C ATOM 421 O ASN A 27 12.495 24.422 -3.032 1.00 1.00 O ATOM 422 CB ASN A 27 14.191 25.886 -1.471 1.00 1.00 C ATOM 423 CG ASN A 27 15.618 25.816 -2.018 1.00 1.00 C ATOM 424 OD1 ASN A 27 15.848 25.706 -3.211 1.00 1.00 O ATOM 425 ND2 ASN A 27 16.560 25.885 -1.082 1.00 1.00 N ATOM 0 H ASN A 27 12.187 27.504 -0.881 1.00 1.00 H new ATOM 0 HA ASN A 27 13.856 27.020 -3.268 1.00 1.00 H new ATOM 0 HB2 ASN A 27 14.191 26.398 -0.509 1.00 1.00 H new ATOM 0 HB3 ASN A 27 13.815 24.878 -1.295 1.00 1.00 H new ATOM 0 HD21 ASN A 27 17.545 25.846 -1.346 1.00 1.00 H new ATOM 0 HD22 ASN A 27 16.298 25.977 -0.101 1.00 1.00 H new ATOM 432 N CYS A 28 11.052 26.146 -3.272 1.00 1.00 N ATOM 433 CA CYS A 28 9.967 25.315 -3.766 1.00 1.00 C ATOM 434 C CYS A 28 9.958 25.395 -5.294 1.00 1.00 C ATOM 435 O CYS A 28 9.828 26.478 -5.862 1.00 1.00 O ATOM 436 CB CYS A 28 8.621 25.725 -3.165 1.00 1.00 C ATOM 437 SG CYS A 28 7.395 24.388 -3.404 1.00 1.00 S ATOM 0 H CYS A 28 10.830 27.139 -3.201 1.00 1.00 H new ATOM 0 HA CYS A 28 10.128 24.282 -3.458 1.00 1.00 H new ATOM 0 HB2 CYS A 28 8.738 25.937 -2.102 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.267 26.642 -3.636 1.00 1.00 H new ATOM 0 HG CYS A 28 6.209 24.905 -3.533 1.00 1.00 H new ATOM 561 N CYS A 36 -3.711 12.952 -8.549 1.00 1.00 N ATOM 562 CA CYS A 36 -4.576 12.236 -9.472 1.00 1.00 C ATOM 563 C CYS A 36 -5.029 13.211 -10.561 1.00 1.00 C ATOM 564 O CYS A 36 -5.751 14.167 -10.282 1.00 1.00 O ATOM 565 CB CYS A 36 -5.763 11.594 -8.751 1.00 1.00 C ATOM 566 SG CYS A 36 -6.648 10.465 -9.887 1.00 1.00 S ATOM 0 HA CYS A 36 -4.024 11.414 -9.929 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -5.414 11.044 -7.877 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -6.442 12.367 -8.391 1.00 1.00 H new ATOM 0 HG CYS A 36 -7.045 9.414 -9.232 1.00 1.00 H new ATOM 571 N TRP A 37 -4.586 12.934 -11.778 1.00 1.00 N ATOM 572 CA TRP A 37 -4.936 13.775 -12.911 1.00 1.00 C ATOM 573 C TRP A 37 -6.212 13.212 -13.540 1.00 1.00 C ATOM 574 O TRP A 37 -6.569 13.576 -14.660 1.00 1.00 O ATOM 575 CB TRP A 37 -3.774 13.874 -13.901 1.00 1.00 C ATOM 576 CG TRP A 37 -2.439 14.256 -13.258 1.00 1.00 C ATOM 577 CD1 TRP A 37 -2.234 15.003 -12.165 1.00 1.00 C ATOM 578 CD2 TRP A 37 -1.125 13.875 -13.716 1.00 1.00 C ATOM 579 NE1 TRP A 37 -0.889 15.132 -11.886 1.00 1.00 N ATOM 580 CE2 TRP A 37 -0.193 14.425 -12.859 1.00 1.00 C ATOM 581 CE3 TRP A 37 -0.736 13.093 -14.818 1.00 1.00 C ATOM 582 CZ2 TRP A 37 1.188 14.251 -13.015 1.00 1.00 C ATOM 583 CZ3 TRP A 37 0.647 12.929 -14.960 1.00 1.00 C ATOM 584 CH2 TRP A 37 1.599 13.475 -14.106 1.00 1.00 C ATOM 0 H TRP A 37 -3.988 12.139 -12.005 1.00 1.00 H new ATOM 0 HA TRP A 37 -5.129 14.798 -12.587 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -3.660 12.916 -14.409 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -4.022 14.612 -14.664 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -3.022 15.448 -11.576 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -0.481 15.651 -11.109 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -1.448 12.654 -15.501 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 1.898 14.692 -12.331 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 0.999 12.337 -15.791 1.00 1.00 H new ATOM 0 HH2 TRP A 37 2.650 13.301 -14.283 1.00 1.00 H new ATOM 595 N LYS A 38 -6.864 12.333 -12.793 1.00 1.00 N ATOM 596 CA LYS A 38 -8.093 11.717 -13.264 1.00 1.00 C ATOM 597 C LYS A 38 -9.284 12.336 -12.530 1.00 1.00 C ATOM 598 O LYS A 38 -10.301 12.652 -13.145 1.00 1.00 O ATOM 599 CB LYS A 38 -8.013 10.195 -13.132 1.00 1.00 C ATOM 600 CG LYS A 38 -9.026 9.510 -14.053 1.00 1.00 C ATOM 601 CD LYS A 38 -10.436 9.577 -13.463 1.00 1.00 C ATOM 602 CE LYS A 38 -10.928 8.186 -13.061 1.00 1.00 C ATOM 603 NZ LYS A 38 -11.452 8.202 -11.676 1.00 1.00 N ATOM 0 H LYS A 38 -6.564 12.033 -11.865 1.00 1.00 H new ATOM 0 HA LYS A 38 -8.236 11.916 -14.326 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -7.006 9.858 -13.378 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -8.202 9.906 -12.098 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -9.014 9.989 -15.032 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -8.740 8.469 -14.204 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -10.439 10.233 -12.593 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -11.119 10.012 -14.193 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -11.708 7.857 -13.748 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -10.111 7.468 -13.139 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -12.115 7.411 -11.546 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -10.663 8.106 -11.005 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -11.947 9.100 -11.502 1.00 1.00 H new ATOM 616 N CYS A 39 -9.117 12.492 -11.225 1.00 1.00 N ATOM 617 CA CYS A 39 -10.165 13.069 -10.401 1.00 1.00 C ATOM 618 C CYS A 39 -9.729 14.474 -9.981 1.00 1.00 C ATOM 619 O CYS A 39 -10.565 15.320 -9.669 1.00 1.00 O ATOM 620 CB CYS A 39 -10.485 12.186 -9.193 1.00 1.00 C ATOM 621 SG CYS A 39 -8.968 11.896 -8.211 1.00 1.00 S ATOM 0 H CYS A 39 -8.272 12.229 -10.718 1.00 1.00 H new ATOM 0 HA CYS A 39 -11.088 13.134 -10.976 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -11.244 12.664 -8.573 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -10.899 11.235 -9.527 1.00 1.00 H new ATOM 0 HG CYS A 39 -8.122 11.202 -8.914 1.00 1.00 H new ATOM 626 N GLY A 40 -8.420 14.678 -9.986 1.00 1.00 N ATOM 627 CA GLY A 40 -7.862 15.966 -9.610 1.00 1.00 C ATOM 628 C GLY A 40 -7.428 15.968 -8.143 1.00 1.00 C ATOM 629 O GLY A 40 -6.807 16.922 -7.677 1.00 1.00 O ATOM 0 H GLY A 40 -7.730 13.973 -10.244 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -7.007 16.196 -10.246 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -8.602 16.749 -9.775 1.00 1.00 H new ATOM 633 N LYS A 41 -7.772 14.889 -7.456 1.00 1.00 N ATOM 634 CA LYS A 41 -7.425 14.754 -6.051 1.00 1.00 C ATOM 635 C LYS A 41 -5.905 14.653 -5.913 1.00 1.00 C ATOM 636 O LYS A 41 -5.294 13.707 -6.409 1.00 1.00 O ATOM 637 CB LYS A 41 -8.179 13.580 -5.424 1.00 1.00 C ATOM 638 CG LYS A 41 -8.642 13.920 -4.005 1.00 1.00 C ATOM 639 CD LYS A 41 -8.649 12.675 -3.117 1.00 1.00 C ATOM 640 CE LYS A 41 -8.528 13.054 -1.640 1.00 1.00 C ATOM 641 NZ LYS A 41 -9.862 13.081 -1.000 1.00 1.00 N ATOM 0 H LYS A 41 -8.287 14.100 -7.846 1.00 1.00 H new ATOM 0 HA LYS A 41 -7.738 15.638 -5.494 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -9.041 13.326 -6.041 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -7.535 12.701 -5.399 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -7.983 14.674 -3.575 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -9.642 14.352 -4.039 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -9.570 12.114 -3.278 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -7.824 12.020 -3.397 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -7.886 12.338 -1.126 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -8.054 14.031 -1.547 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -9.761 13.340 0.002 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -10.463 13.781 -1.480 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -10.301 12.141 -1.072 1.00 1.00 H new ATOM 654 N GLU A 42 -5.337 15.640 -5.236 1.00 1.00 N ATOM 655 CA GLU A 42 -3.900 15.674 -5.026 1.00 1.00 C ATOM 656 C GLU A 42 -3.518 14.802 -3.829 1.00 1.00 C ATOM 657 O GLU A 42 -3.310 15.310 -2.728 1.00 1.00 O ATOM 658 CB GLU A 42 -3.407 17.111 -4.838 1.00 1.00 C ATOM 659 CG GLU A 42 -3.976 17.722 -3.556 1.00 1.00 C ATOM 660 CD GLU A 42 -4.377 19.182 -3.776 1.00 1.00 C ATOM 661 OE1 GLU A 42 -4.693 19.574 -4.909 1.00 1.00 O ATOM 662 OE2 GLU A 42 -4.354 19.919 -2.717 1.00 1.00 O ATOM 0 H GLU A 42 -5.846 16.423 -4.826 1.00 1.00 H new ATOM 0 HA GLU A 42 -3.413 15.271 -5.914 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -2.318 17.123 -4.799 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -3.702 17.716 -5.696 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -4.843 17.148 -3.229 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -3.235 17.661 -2.759 1.00 1.00 H new ATOM 670 N GLY A 43 -3.436 13.505 -4.084 1.00 1.00 N ATOM 671 CA GLY A 43 -3.083 12.557 -3.041 1.00 1.00 C ATOM 672 C GLY A 43 -2.815 11.170 -3.628 1.00 1.00 C ATOM 673 O GLY A 43 -1.691 10.674 -3.569 1.00 1.00 O ATOM 0 H GLY A 43 -3.608 13.088 -4.999 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -2.198 12.908 -2.510 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -3.890 12.497 -2.311 1.00 1.00 H new ATOM 677 N HIS A 44 -3.867 10.583 -4.180 1.00 1.00 N ATOM 678 CA HIS A 44 -3.759 9.263 -4.777 1.00 1.00 C ATOM 679 C HIS A 44 -3.420 9.398 -6.262 1.00 1.00 C ATOM 680 O HIS A 44 -3.241 10.506 -6.764 1.00 1.00 O ATOM 681 CB HIS A 44 -5.032 8.450 -4.531 1.00 1.00 C ATOM 682 CG HIS A 44 -6.250 8.986 -5.245 1.00 1.00 C ATOM 683 ND1 HIS A 44 -7.126 9.886 -4.662 1.00 1.00 N ATOM 684 CD2 HIS A 44 -6.728 8.741 -6.498 1.00 1.00 C ATOM 685 CE1 HIS A 44 -8.084 10.162 -5.534 1.00 1.00 C ATOM 686 NE2 HIS A 44 -7.837 9.451 -6.671 1.00 1.00 N ATOM 0 H HIS A 44 -4.798 10.997 -4.226 1.00 1.00 H new ATOM 0 HA HIS A 44 -2.947 8.711 -4.303 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -4.861 7.421 -4.848 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -5.233 8.424 -3.460 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -6.281 8.081 -7.227 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -8.915 10.833 -5.373 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -8.409 9.463 -7.515 1.00 1.00 H new ATOM 694 N GLN A 45 -3.340 8.253 -6.925 1.00 1.00 N ATOM 695 CA GLN A 45 -3.025 8.229 -8.343 1.00 1.00 C ATOM 696 C GLN A 45 -4.070 7.411 -9.105 1.00 1.00 C ATOM 697 O GLN A 45 -4.974 6.836 -8.502 1.00 1.00 O ATOM 698 CB GLN A 45 -1.617 7.680 -8.582 1.00 1.00 C ATOM 699 CG GLN A 45 -1.288 6.564 -7.589 1.00 1.00 C ATOM 700 CD GLN A 45 0.159 6.093 -7.753 1.00 1.00 C ATOM 701 OE1 GLN A 45 1.008 6.302 -6.902 1.00 1.00 O ATOM 702 NE2 GLN A 45 0.391 5.447 -8.892 1.00 1.00 N ATOM 0 H GLN A 45 -3.488 7.335 -6.506 1.00 1.00 H new ATOM 0 HA GLN A 45 -3.049 9.252 -8.719 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -1.539 7.300 -9.601 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -0.888 8.484 -8.485 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -1.445 6.920 -6.571 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -1.967 5.725 -7.741 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -0.365 5.306 -9.562 1.00 1.00 H new ATOM 0 HE22 GLN A 45 1.325 5.092 -9.096 1.00 1.00 H new ATOM 711 N MET A 46 -3.910 7.385 -10.420 1.00 1.00 N ATOM 712 CA MET A 46 -4.828 6.647 -11.271 1.00 1.00 C ATOM 713 C MET A 46 -4.910 5.180 -10.847 1.00 1.00 C ATOM 714 O MET A 46 -6.001 4.625 -10.722 1.00 1.00 O ATOM 715 CB MET A 46 -4.358 6.733 -12.725 1.00 1.00 C ATOM 716 CG MET A 46 -5.304 7.602 -13.556 1.00 1.00 C ATOM 717 SD MET A 46 -6.177 6.593 -14.741 1.00 1.00 S ATOM 718 CE MET A 46 -4.811 6.057 -15.758 1.00 1.00 C ATOM 0 H MET A 46 -3.158 7.863 -10.917 1.00 1.00 H new ATOM 0 HA MET A 46 -5.819 7.090 -11.173 1.00 1.00 H new ATOM 0 HB2 MET A 46 -3.351 7.148 -12.761 1.00 1.00 H new ATOM 0 HB3 MET A 46 -4.306 5.732 -13.154 1.00 1.00 H new ATOM 0 HG2 MET A 46 -6.015 8.107 -12.903 1.00 1.00 H new ATOM 0 HG3 MET A 46 -4.739 8.378 -14.073 1.00 1.00 H new ATOM 0 HE1 MET A 46 -5.147 5.946 -16.789 1.00 1.00 H new ATOM 0 HE2 MET A 46 -4.012 6.797 -15.714 1.00 1.00 H new ATOM 0 HE3 MET A 46 -4.439 5.100 -15.392 1.00 1.00 H new ATOM 728 N LYS A 47 -3.741 4.592 -10.636 1.00 1.00 N ATOM 729 CA LYS A 47 -3.666 3.199 -10.228 1.00 1.00 C ATOM 730 C LYS A 47 -4.284 3.046 -8.837 1.00 1.00 C ATOM 731 O LYS A 47 -4.641 1.941 -8.431 1.00 1.00 O ATOM 732 CB LYS A 47 -2.227 2.690 -10.322 1.00 1.00 C ATOM 733 CG LYS A 47 -2.165 1.176 -10.106 1.00 1.00 C ATOM 734 CD LYS A 47 -1.907 0.444 -11.424 1.00 1.00 C ATOM 735 CE LYS A 47 -3.118 0.546 -12.354 1.00 1.00 C ATOM 736 NZ LYS A 47 -4.235 -0.280 -11.842 1.00 1.00 N ATOM 0 H LYS A 47 -2.838 5.055 -10.740 1.00 1.00 H new ATOM 0 HA LYS A 47 -4.246 2.572 -10.905 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -1.813 2.939 -11.299 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -1.610 3.193 -9.577 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -1.375 0.939 -9.394 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -3.102 0.829 -9.670 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -1.031 0.868 -11.914 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -1.684 -0.604 -11.224 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -3.435 1.586 -12.436 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -2.843 0.216 -13.356 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -4.952 -0.393 -12.586 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -3.876 -1.215 -11.562 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -4.663 0.187 -11.017 1.00 1.00 H new ATOM 749 N ASP A 48 -4.391 4.171 -8.145 1.00 1.00 N ATOM 750 CA ASP A 48 -4.959 4.175 -6.807 1.00 1.00 C ATOM 751 C ASP A 48 -6.189 5.084 -6.784 1.00 1.00 C ATOM 752 O ASP A 48 -6.545 5.625 -5.738 1.00 1.00 O ATOM 753 CB ASP A 48 -3.955 4.711 -5.784 1.00 1.00 C ATOM 754 CG ASP A 48 -3.090 3.645 -5.108 1.00 1.00 C ATOM 755 OD1 ASP A 48 -1.875 3.822 -4.938 1.00 1.00 O ATOM 756 OD2 ASP A 48 -3.722 2.581 -4.744 1.00 1.00 O ATOM 0 H ASP A 48 -4.094 5.086 -8.485 1.00 1.00 H new ATOM 0 HA ASP A 48 -5.223 3.149 -6.549 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -3.301 5.427 -6.280 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -4.500 5.257 -5.014 1.00 1.00 H new ATOM 762 N CYS A 49 -6.804 5.225 -7.949 1.00 1.00 N ATOM 763 CA CYS A 49 -7.987 6.060 -8.075 1.00 1.00 C ATOM 764 C CYS A 49 -9.214 5.206 -7.747 1.00 1.00 C ATOM 765 O CYS A 49 -9.597 4.337 -8.529 1.00 1.00 O ATOM 766 CB CYS A 49 -8.087 6.693 -9.464 1.00 1.00 C ATOM 767 SG CYS A 49 -9.525 7.823 -9.535 1.00 1.00 S ATOM 0 H CYS A 49 -6.505 4.775 -8.814 1.00 1.00 H new ATOM 0 HA CYS A 49 -7.926 6.891 -7.373 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -7.172 7.241 -9.690 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -8.188 5.915 -10.221 1.00 1.00 H new ATOM 0 HG CYS A 49 -9.206 8.890 -10.205 1.00 1.00 H new