USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 247 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 38 CYS SG : rot 157:sc= -4.99! USER MOD Set 1.2: A 40 HIS :FLIP no HE2:sc= 0.154 F(o=-5.6,f=-3.9) USER MOD Set 1.3: A 60 CYS SG : rot 80:sc= 1.7 USER MOD Set 1.4: A 63 CYS SG : rot 3:sc= -0.751 USER MOD Set 2.1: A 35 THR OG1 : rot -15:sc= 1.24 USER MOD Set 2.2: A 41 ASN : amide:sc= -1.35 K(o=-0.11,f=-5.5!) USER MOD Set 3.1: A 23 CYS SG : rot 160:sc= 0.776 USER MOD Set 3.2: A 26 CYS SG : rot -49:sc= -0.479 USER MOD Set 3.3: A 43 CYS SG : rot -140:sc= -1.61 USER MOD Set 3.4: A 46 CYS SG : rot 110:sc= -1.61 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.288 -7.724 -1.117 1.00 0.00 N ATOM 267 CA VAL A 21 6.962 -7.185 -0.836 1.00 0.00 C ATOM 268 C VAL A 21 6.791 -5.800 -1.450 1.00 0.00 C ATOM 269 O VAL A 21 7.663 -4.940 -1.319 1.00 0.00 O ATOM 270 CB VAL A 21 6.700 -7.098 0.679 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.332 -6.493 0.951 1.00 0.00 C ATOM 272 CG2 VAL A 21 6.821 -8.473 1.319 1.00 0.00 C ATOM 0 HA VAL A 21 6.241 -7.870 -1.283 1.00 0.00 H new ATOM 0 HB VAL A 21 7.453 -6.447 1.124 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.165 -6.440 2.027 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.287 -5.490 0.527 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.562 -7.115 0.495 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.633 -8.394 2.390 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.092 -9.148 0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.825 -8.864 1.155 1.00 0.00 H new ATOM 282 N ILE A 22 5.663 -5.590 -2.120 1.00 0.00 N ATOM 283 CA ILE A 22 5.377 -4.309 -2.753 1.00 0.00 C ATOM 284 C ILE A 22 3.919 -3.910 -2.552 1.00 0.00 C ATOM 285 O ILE A 22 3.054 -4.761 -2.345 1.00 0.00 O ATOM 286 CB ILE A 22 5.685 -4.345 -4.261 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.146 -4.736 -4.497 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.384 -2.995 -4.896 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.392 -5.365 -5.850 1.00 0.00 C ATOM 0 H ILE A 22 4.932 -6.291 -2.238 1.00 0.00 H new ATOM 0 HA ILE A 22 6.022 -3.571 -2.277 1.00 0.00 H new ATOM 0 HB ILE A 22 5.047 -5.095 -4.729 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.772 -3.849 -4.399 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.457 -5.433 -3.719 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.607 -3.037 -5.962 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.331 -2.753 -4.755 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.999 -2.227 -4.427 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.448 -5.616 -5.948 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.793 -6.271 -5.944 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.112 -4.662 -6.634 1.00 0.00 H new ATOM 301 N CYS A 23 3.653 -2.610 -2.617 1.00 0.00 N ATOM 302 CA CYS A 23 2.300 -2.096 -2.445 1.00 0.00 C ATOM 303 C CYS A 23 1.522 -2.159 -3.756 1.00 0.00 C ATOM 304 O CYS A 23 1.856 -1.494 -4.737 1.00 0.00 O ATOM 305 CB CYS A 23 2.340 -0.655 -1.932 1.00 0.00 C ATOM 306 SG CYS A 23 0.845 -0.147 -1.022 1.00 0.00 S ATOM 0 H CYS A 23 4.358 -1.893 -2.788 1.00 0.00 H new ATOM 0 HA CYS A 23 1.792 -2.722 -1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.206 -0.536 -1.281 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.483 0.017 -2.778 1.00 0.00 H new ATOM 0 HG CYS A 23 1.116 0.890 -0.287 1.00 0.00 H new ATOM 311 N PRO A 24 0.460 -2.977 -3.776 1.00 0.00 N ATOM 312 CA PRO A 24 -0.388 -3.146 -4.960 1.00 0.00 C ATOM 313 C PRO A 24 -1.217 -1.903 -5.262 1.00 0.00 C ATOM 314 O PRO A 24 -1.982 -1.875 -6.226 1.00 0.00 O ATOM 315 CB PRO A 24 -1.298 -4.317 -4.580 1.00 0.00 C ATOM 316 CG PRO A 24 -1.344 -4.294 -3.091 1.00 0.00 C ATOM 317 CD PRO A 24 0.004 -3.800 -2.643 1.00 0.00 C ATOM 0 HA PRO A 24 0.200 -3.320 -5.861 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.293 -4.200 -5.009 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.901 -5.263 -4.949 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.138 -3.638 -2.735 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.548 -5.287 -2.691 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.067 -3.216 -1.725 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.688 -4.625 -2.444 1.00 0.00 H new ATOM 325 N ILE A 25 -1.059 -0.876 -4.433 1.00 0.00 N ATOM 326 CA ILE A 25 -1.792 0.370 -4.613 1.00 0.00 C ATOM 327 C ILE A 25 -0.941 1.409 -5.335 1.00 0.00 C ATOM 328 O ILE A 25 -1.272 1.841 -6.440 1.00 0.00 O ATOM 329 CB ILE A 25 -2.256 0.951 -3.264 1.00 0.00 C ATOM 330 CG1 ILE A 25 -3.148 -0.054 -2.532 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.993 2.264 -3.478 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.079 0.062 -1.025 1.00 0.00 C ATOM 0 H ILE A 25 -0.430 -0.883 -3.630 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.667 0.136 -5.219 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.378 1.146 -2.648 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.180 0.088 -2.852 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.860 -1.064 -2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.314 2.662 -2.515 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.329 2.979 -3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.865 2.093 -4.109 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.736 -0.681 -0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.055 -0.110 -0.693 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.396 1.060 -0.722 1.00 0.00 H new ATOM 344 N CYS A 26 0.160 1.806 -4.704 1.00 0.00 N ATOM 345 CA CYS A 26 1.061 2.794 -5.286 1.00 0.00 C ATOM 346 C CYS A 26 2.122 2.119 -6.151 1.00 0.00 C ATOM 347 O CYS A 26 2.721 2.750 -7.023 1.00 0.00 O ATOM 348 CB CYS A 26 1.732 3.614 -4.183 1.00 0.00 C ATOM 349 SG CYS A 26 2.417 2.613 -2.823 1.00 0.00 S ATOM 0 H CYS A 26 0.449 1.458 -3.790 1.00 0.00 H new ATOM 0 HA CYS A 26 0.472 3.460 -5.917 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.534 4.207 -4.623 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.005 4.315 -3.773 1.00 0.00 H new ATOM 0 HG CYS A 26 1.518 1.770 -2.410 1.00 0.00 H new ATOM 354 N LEU A 27 2.349 0.834 -5.904 1.00 0.00 N ATOM 355 CA LEU A 27 3.337 0.072 -6.660 1.00 0.00 C ATOM 356 C LEU A 27 4.741 0.622 -6.428 1.00 0.00 C ATOM 357 O LEU A 27 5.496 0.842 -7.375 1.00 0.00 O ATOM 358 CB LEU A 27 3.003 0.107 -8.152 1.00 0.00 C ATOM 359 CG LEU A 27 1.635 -0.450 -8.547 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.315 -0.103 -9.993 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.591 -1.957 -8.336 1.00 0.00 C ATOM 0 H LEU A 27 1.862 0.297 -5.186 1.00 0.00 H new ATOM 0 HA LEU A 27 3.309 -0.961 -6.312 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.065 1.140 -8.493 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.769 -0.452 -8.689 1.00 0.00 H new ATOM 0 HG LEU A 27 0.879 0.008 -7.909 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.338 -0.508 -10.257 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.304 0.980 -10.113 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.074 -0.533 -10.647 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.610 -2.336 -8.622 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.357 -2.433 -8.949 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.775 -2.183 -7.286 1.00 0.00 H new ATOM 373 N ASP A 28 5.084 0.839 -5.163 1.00 0.00 N ATOM 374 CA ASP A 28 6.399 1.359 -4.806 1.00 0.00 C ATOM 375 C ASP A 28 6.974 0.609 -3.609 1.00 0.00 C ATOM 376 O ASP A 28 6.274 -0.165 -2.955 1.00 0.00 O ATOM 377 CB ASP A 28 6.312 2.854 -4.493 1.00 0.00 C ATOM 378 CG ASP A 28 6.405 3.712 -5.739 1.00 0.00 C ATOM 379 OD1 ASP A 28 5.654 3.446 -6.701 1.00 0.00 O ATOM 380 OD2 ASP A 28 7.227 4.652 -5.752 1.00 0.00 O ATOM 0 H ASP A 28 4.470 0.663 -4.368 1.00 0.00 H new ATOM 0 HA ASP A 28 7.064 1.212 -5.657 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.372 3.061 -3.982 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.114 3.126 -3.807 1.00 0.00 H new ATOM 385 N ILE A 29 8.252 0.842 -3.329 1.00 0.00 N ATOM 386 CA ILE A 29 8.919 0.188 -2.210 1.00 0.00 C ATOM 387 C ILE A 29 8.233 0.520 -0.890 1.00 0.00 C ATOM 388 O ILE A 29 7.958 1.684 -0.596 1.00 0.00 O ATOM 389 CB ILE A 29 10.402 0.597 -2.123 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.133 0.225 -3.414 1.00 0.00 C ATOM 391 CG2 ILE A 29 11.064 -0.065 -0.924 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.307 1.127 -3.725 1.00 0.00 C ATOM 0 H ILE A 29 8.846 1.478 -3.861 1.00 0.00 H new ATOM 0 HA ILE A 29 8.856 -0.885 -2.388 1.00 0.00 H new ATOM 0 HB ILE A 29 10.459 1.678 -1.994 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.485 -0.804 -3.339 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.428 0.261 -4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.111 0.233 -0.876 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.556 0.245 -0.011 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.000 -1.148 -1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.778 0.804 -4.654 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.958 2.154 -3.833 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.032 1.073 -2.913 1.00 0.00 H new ATOM 404 N LEU A 30 7.961 -0.509 -0.096 1.00 0.00 N ATOM 405 CA LEU A 30 7.308 -0.327 1.196 1.00 0.00 C ATOM 406 C LEU A 30 8.288 0.220 2.229 1.00 0.00 C ATOM 407 O LEU A 30 9.111 -0.519 2.770 1.00 0.00 O ATOM 408 CB LEU A 30 6.722 -1.653 1.685 1.00 0.00 C ATOM 409 CG LEU A 30 5.263 -1.919 1.313 1.00 0.00 C ATOM 410 CD1 LEU A 30 5.179 -2.736 0.033 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.544 -2.630 2.450 1.00 0.00 C ATOM 0 H LEU A 30 8.182 -1.478 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 30 6.501 0.395 1.069 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.331 -2.465 1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.812 -1.689 2.771 1.00 0.00 H new ATOM 0 HG LEU A 30 4.771 -0.961 1.141 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.133 -2.916 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.657 -2.189 -0.780 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.687 -3.690 0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.507 -2.811 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.036 -3.581 2.653 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.573 -2.008 3.344 1.00 0.00 H new ATOM 423 N GLN A 31 8.193 1.518 2.499 1.00 0.00 N ATOM 424 CA GLN A 31 9.071 2.163 3.468 1.00 0.00 C ATOM 425 C GLN A 31 8.826 1.617 4.872 1.00 0.00 C ATOM 426 O GLN A 31 9.676 1.739 5.754 1.00 0.00 O ATOM 427 CB GLN A 31 8.857 3.677 3.453 1.00 0.00 C ATOM 428 CG GLN A 31 9.081 4.309 2.088 1.00 0.00 C ATOM 429 CD GLN A 31 10.545 4.580 1.803 1.00 0.00 C ATOM 430 OE1 GLN A 31 11.218 3.786 1.145 1.00 0.00 O ATOM 431 NE2 GLN A 31 11.046 5.705 2.298 1.00 0.00 N ATOM 0 H GLN A 31 7.517 2.143 2.060 1.00 0.00 H new ATOM 0 HA GLN A 31 10.102 1.946 3.188 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.841 3.895 3.783 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.533 4.138 4.173 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.681 3.651 1.317 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.524 5.244 2.029 1.00 0.00 H new ATOM 0 HE21 GLN A 31 10.451 6.334 2.838 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.026 5.941 2.139 1.00 0.00 H new ATOM 440 N LYS A 32 7.658 1.016 5.072 1.00 0.00 N ATOM 441 CA LYS A 32 7.300 0.451 6.367 1.00 0.00 C ATOM 442 C LYS A 32 6.220 -0.616 6.216 1.00 0.00 C ATOM 443 O LYS A 32 5.038 -0.318 6.050 1.00 0.00 O ATOM 444 CB LYS A 32 6.813 1.553 7.311 1.00 0.00 C ATOM 445 CG LYS A 32 7.902 2.531 7.716 1.00 0.00 C ATOM 446 CD LYS A 32 7.394 3.542 8.731 1.00 0.00 C ATOM 447 CE LYS A 32 7.194 2.906 10.098 1.00 0.00 C ATOM 448 NZ LYS A 32 6.812 3.913 11.127 1.00 0.00 N ATOM 0 H LYS A 32 6.943 0.908 4.353 1.00 0.00 H new ATOM 0 HA LYS A 32 8.190 -0.015 6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.004 2.102 6.829 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.396 1.094 8.208 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.746 1.984 8.137 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.270 3.054 6.833 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.103 4.366 8.812 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.452 3.966 8.384 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.420 2.141 10.033 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.113 2.405 10.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.685 3.441 12.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.562 4.629 11.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.922 4.374 10.848 1.00 0.00 H new ATOM 462 N PRO A 33 6.635 -1.891 6.275 1.00 0.00 N ATOM 463 CA PRO A 33 5.718 -3.028 6.148 1.00 0.00 C ATOM 464 C PRO A 33 4.798 -3.168 7.356 1.00 0.00 C ATOM 465 O PRO A 33 5.249 -3.131 8.501 1.00 0.00 O ATOM 466 CB PRO A 33 6.658 -4.232 6.050 1.00 0.00 C ATOM 467 CG PRO A 33 7.906 -3.795 6.735 1.00 0.00 C ATOM 468 CD PRO A 33 8.030 -2.320 6.471 1.00 0.00 C ATOM 0 HA PRO A 33 5.050 -2.920 5.293 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.228 -5.110 6.532 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.850 -4.501 5.011 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.855 -3.997 7.805 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.772 -4.334 6.350 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.497 -1.800 7.307 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.640 -2.119 5.590 1.00 0.00 H new ATOM 476 N VAL A 34 3.505 -3.329 7.094 1.00 0.00 N ATOM 477 CA VAL A 34 2.521 -3.476 8.160 1.00 0.00 C ATOM 478 C VAL A 34 1.508 -4.565 7.826 1.00 0.00 C ATOM 479 O VAL A 34 0.602 -4.361 7.018 1.00 0.00 O ATOM 480 CB VAL A 34 1.772 -2.155 8.419 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.758 -2.327 9.540 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.754 -1.040 8.743 1.00 0.00 C ATOM 0 H VAL A 34 3.114 -3.361 6.152 1.00 0.00 H new ATOM 0 HA VAL A 34 3.069 -3.757 9.060 1.00 0.00 H new ATOM 0 HB VAL A 34 1.232 -1.880 7.513 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.239 -1.384 9.709 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.035 -3.094 9.262 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.272 -2.626 10.453 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.207 -0.114 8.923 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.323 -1.304 9.634 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.436 -0.901 7.904 1.00 0.00 H new ATOM 492 N THR A 35 1.667 -5.726 8.455 1.00 0.00 N ATOM 493 CA THR A 35 0.767 -6.849 8.225 1.00 0.00 C ATOM 494 C THR A 35 -0.629 -6.554 8.761 1.00 0.00 C ATOM 495 O THR A 35 -0.822 -6.412 9.969 1.00 0.00 O ATOM 496 CB THR A 35 1.296 -8.137 8.884 1.00 0.00 C ATOM 497 OG1 THR A 35 2.681 -8.316 8.567 1.00 0.00 O ATOM 498 CG2 THR A 35 0.503 -9.349 8.417 1.00 0.00 C ATOM 0 H THR A 35 2.411 -5.913 9.128 1.00 0.00 H new ATOM 0 HA THR A 35 0.715 -6.996 7.146 1.00 0.00 H new ATOM 0 HB THR A 35 1.180 -8.041 9.964 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.925 -7.727 7.823 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.895 -10.247 8.896 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.546 -9.223 8.685 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.591 -9.447 7.335 1.00 0.00 H new ATOM 506 N ILE A 36 -1.598 -6.464 7.857 1.00 0.00 N ATOM 507 CA ILE A 36 -2.977 -6.188 8.241 1.00 0.00 C ATOM 508 C ILE A 36 -3.733 -7.478 8.542 1.00 0.00 C ATOM 509 O ILE A 36 -3.341 -8.557 8.098 1.00 0.00 O ATOM 510 CB ILE A 36 -3.724 -5.414 7.139 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.131 -5.738 5.766 1.00 0.00 C ATOM 512 CG2 ILE A 36 -3.663 -3.918 7.408 1.00 0.00 C ATOM 513 CD1 ILE A 36 -3.921 -5.158 4.614 1.00 0.00 C ATOM 0 H ILE A 36 -1.454 -6.578 6.854 1.00 0.00 H new ATOM 0 HA ILE A 36 -2.937 -5.575 9.141 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.769 -5.722 7.144 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.110 -5.360 5.722 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.076 -6.820 5.649 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.195 -3.385 6.620 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.127 -3.702 8.370 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.623 -3.594 7.426 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.443 -5.428 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.936 -5.555 4.632 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.955 -4.072 4.706 1.00 0.00 H new ATOM 525 N ASP A 37 -4.819 -7.358 9.298 1.00 0.00 N ATOM 526 CA ASP A 37 -5.632 -8.514 9.657 1.00 0.00 C ATOM 527 C ASP A 37 -6.042 -9.297 8.414 1.00 0.00 C ATOM 528 O ASP A 37 -6.464 -10.450 8.504 1.00 0.00 O ATOM 529 CB ASP A 37 -6.876 -8.069 10.428 1.00 0.00 C ATOM 530 CG ASP A 37 -7.675 -9.241 10.963 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.176 -9.933 11.876 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.800 -9.467 10.470 1.00 0.00 O ATOM 0 H ASP A 37 -5.157 -6.472 9.674 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.033 -9.165 10.293 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.576 -7.429 11.257 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.510 -7.469 9.775 1.00 0.00 H new ATOM 537 N CYS A 38 -5.915 -8.662 7.253 1.00 0.00 N ATOM 538 CA CYS A 38 -6.273 -9.298 5.991 1.00 0.00 C ATOM 539 C CYS A 38 -5.250 -10.363 5.608 1.00 0.00 C ATOM 540 O CYS A 38 -5.579 -11.345 4.944 1.00 0.00 O ATOM 541 CB CYS A 38 -6.375 -8.251 4.880 1.00 0.00 C ATOM 542 SG CYS A 38 -4.810 -7.947 3.998 1.00 0.00 S ATOM 0 H CYS A 38 -5.567 -7.708 7.161 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.242 -9.780 6.118 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.128 -8.572 4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.725 -7.313 5.311 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.064 -7.468 2.817 1.00 0.00 H new ATOM 547 N GLY A 39 -4.006 -10.161 6.034 1.00 0.00 N ATOM 548 CA GLY A 39 -2.954 -11.112 5.727 1.00 0.00 C ATOM 549 C GLY A 39 -1.797 -10.476 4.982 1.00 0.00 C ATOM 550 O GLY A 39 -0.638 -10.635 5.367 1.00 0.00 O ATOM 0 H GLY A 39 -3.709 -9.356 6.586 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.587 -11.554 6.653 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.366 -11.924 5.127 1.00 0.00 H new ATOM 554 N HIS A 40 -2.110 -9.755 3.910 1.00 0.00 N ATOM 555 CA HIS A 40 -1.088 -9.093 3.108 1.00 0.00 C ATOM 556 C HIS A 40 -0.595 -7.824 3.795 1.00 0.00 C ATOM 557 O HIS A 40 -1.171 -7.380 4.787 1.00 0.00 O ATOM 558 CB HIS A 40 -1.636 -8.756 1.721 1.00 0.00 C ATOM 559 CG HIS A 40 -2.530 -9.817 1.156 1.00 0.00 C ATOM 560 ND1 HIS A 40 -2.240 -11.024 0.617 1.00 0.00 N flip ATOM 561 CD2 HIS A 40 -3.903 -9.694 1.103 1.00 0.00 C flip ATOM 562 CE1 HIS A 40 -3.431 -11.603 0.252 1.00 0.00 C flip ATOM 563 NE2 HIS A 40 -4.419 -10.781 0.557 1.00 0.00 N flip ATOM 0 H HIS A 40 -3.064 -9.614 3.577 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.246 -9.777 3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.189 -7.818 1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.801 -8.595 1.039 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -1.311 -11.428 0.503 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.468 -8.843 1.453 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -3.542 -12.573 -0.210 1.00 0.00 H new ATOM 571 N ASN A 41 0.476 -7.245 3.261 1.00 0.00 N ATOM 572 CA ASN A 41 1.047 -6.027 3.825 1.00 0.00 C ATOM 573 C ASN A 41 0.798 -4.834 2.907 1.00 0.00 C ATOM 574 O ASN A 41 0.373 -4.995 1.762 1.00 0.00 O ATOM 575 CB ASN A 41 2.549 -6.202 4.055 1.00 0.00 C ATOM 576 CG ASN A 41 2.852 -7.158 5.193 1.00 0.00 C ATOM 577 OD1 ASN A 41 2.859 -6.768 6.361 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.104 -8.418 4.856 1.00 0.00 N ATOM 0 H ASN A 41 0.965 -7.599 2.439 1.00 0.00 H new ATOM 0 HA ASN A 41 0.559 -5.836 4.781 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.013 -6.571 3.141 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.996 -5.232 4.270 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.314 -9.107 5.578 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.087 -8.697 3.875 1.00 0.00 H new ATOM 585 N PHE A 42 1.065 -3.636 3.416 1.00 0.00 N ATOM 586 CA PHE A 42 0.870 -2.415 2.643 1.00 0.00 C ATOM 587 C PHE A 42 1.759 -1.291 3.167 1.00 0.00 C ATOM 588 O PHE A 42 2.273 -1.360 4.284 1.00 0.00 O ATOM 589 CB PHE A 42 -0.597 -1.985 2.691 1.00 0.00 C ATOM 590 CG PHE A 42 -1.494 -2.814 1.818 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.939 -4.057 2.239 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.894 -2.350 0.574 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.763 -4.822 1.437 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.719 -3.111 -0.233 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.155 -4.348 0.200 1.00 0.00 C ATOM 0 H PHE A 42 1.417 -3.485 4.361 1.00 0.00 H new ATOM 0 HA PHE A 42 1.147 -2.621 1.609 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.951 -2.043 3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.671 -0.941 2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.638 -4.432 3.206 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.557 -1.383 0.232 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.101 -5.790 1.777 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.022 -2.739 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.801 -4.944 -0.427 1.00 0.00 H new ATOM 605 N CYS A 43 1.937 -0.257 2.352 1.00 0.00 N ATOM 606 CA CYS A 43 2.764 0.882 2.731 1.00 0.00 C ATOM 607 C CYS A 43 1.970 1.873 3.578 1.00 0.00 C ATOM 608 O CYS A 43 0.808 2.162 3.289 1.00 0.00 O ATOM 609 CB CYS A 43 3.308 1.582 1.484 1.00 0.00 C ATOM 610 SG CYS A 43 2.239 2.915 0.853 1.00 0.00 S ATOM 0 H CYS A 43 1.519 -0.184 1.424 1.00 0.00 H new ATOM 0 HA CYS A 43 3.599 0.511 3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.290 1.996 1.712 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.449 0.841 0.697 1.00 0.00 H new ATOM 0 HG CYS A 43 2.221 2.878 -0.446 1.00 0.00 H new ATOM 615 N LEU A 44 2.605 2.391 4.624 1.00 0.00 N ATOM 616 CA LEU A 44 1.959 3.350 5.513 1.00 0.00 C ATOM 617 C LEU A 44 1.269 4.452 4.716 1.00 0.00 C ATOM 618 O LEU A 44 0.109 4.782 4.967 1.00 0.00 O ATOM 619 CB LEU A 44 2.986 3.962 6.467 1.00 0.00 C ATOM 620 CG LEU A 44 2.420 4.795 7.618 1.00 0.00 C ATOM 621 CD1 LEU A 44 3.468 4.988 8.703 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.924 6.140 7.109 1.00 0.00 C ATOM 0 H LEU A 44 3.566 2.163 4.877 1.00 0.00 H new ATOM 0 HA LEU A 44 1.204 2.819 6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.586 3.156 6.889 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.661 4.591 5.887 1.00 0.00 H new ATOM 0 HG LEU A 44 1.575 4.258 8.049 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.047 5.583 9.514 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.776 4.016 9.088 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.333 5.504 8.286 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.525 6.719 7.941 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.751 6.684 6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.140 5.982 6.368 1.00 0.00 H new ATOM 634 N LYS A 45 1.988 5.017 3.752 1.00 0.00 N ATOM 635 CA LYS A 45 1.444 6.080 2.915 1.00 0.00 C ATOM 636 C LYS A 45 0.078 5.690 2.360 1.00 0.00 C ATOM 637 O LYS A 45 -0.756 6.551 2.075 1.00 0.00 O ATOM 638 CB LYS A 45 2.404 6.391 1.764 1.00 0.00 C ATOM 639 CG LYS A 45 3.791 6.806 2.224 1.00 0.00 C ATOM 640 CD LYS A 45 3.891 8.311 2.406 1.00 0.00 C ATOM 641 CE LYS A 45 3.929 9.033 1.067 1.00 0.00 C ATOM 642 NZ LYS A 45 3.483 10.448 1.188 1.00 0.00 N ATOM 0 H LYS A 45 2.949 4.756 3.531 1.00 0.00 H new ATOM 0 HA LYS A 45 1.325 6.970 3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.490 5.511 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.979 7.188 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.027 6.308 3.165 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.531 6.477 1.494 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.040 8.666 2.988 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.789 8.551 2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.943 9.005 0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.291 8.511 0.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.523 10.906 0.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.507 10.475 1.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.107 10.953 1.849 1.00 0.00 H new ATOM 656 N CYS A 46 -0.146 4.389 2.210 1.00 0.00 N ATOM 657 CA CYS A 46 -1.411 3.885 1.691 1.00 0.00 C ATOM 658 C CYS A 46 -2.363 3.528 2.829 1.00 0.00 C ATOM 659 O CYS A 46 -3.521 3.947 2.838 1.00 0.00 O ATOM 660 CB CYS A 46 -1.172 2.659 0.807 1.00 0.00 C ATOM 661 SG CYS A 46 -0.924 3.049 -0.955 1.00 0.00 S ATOM 0 H CYS A 46 0.533 3.664 2.441 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.868 4.672 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.297 2.123 1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -2.023 1.984 0.902 1.00 0.00 H new ATOM 0 HG CYS A 46 0.313 2.818 -1.281 1.00 0.00 H new ATOM 666 N ILE A 47 -1.867 2.752 3.786 1.00 0.00 N ATOM 667 CA ILE A 47 -2.672 2.340 4.929 1.00 0.00 C ATOM 668 C ILE A 47 -3.292 3.545 5.628 1.00 0.00 C ATOM 669 O ILE A 47 -4.432 3.491 6.091 1.00 0.00 O ATOM 670 CB ILE A 47 -1.836 1.543 5.948 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.342 0.236 5.325 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.654 1.264 7.201 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.351 -0.510 6.192 1.00 0.00 C ATOM 0 H ILE A 47 -0.911 2.396 3.793 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.465 1.700 4.542 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.968 2.139 6.230 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.198 -0.409 5.128 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.879 0.454 4.363 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.050 0.700 7.912 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.960 2.207 7.653 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.538 0.684 6.937 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.044 -1.426 5.688 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.523 0.117 6.368 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.817 -0.759 7.145 1.00 0.00 H new ATOM 685 N THR A 48 -2.534 4.635 5.700 1.00 0.00 N ATOM 686 CA THR A 48 -3.008 5.855 6.342 1.00 0.00 C ATOM 687 C THR A 48 -3.909 6.653 5.406 1.00 0.00 C ATOM 688 O THR A 48 -5.112 6.769 5.638 1.00 0.00 O ATOM 689 CB THR A 48 -1.835 6.746 6.791 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.108 6.104 7.845 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.336 8.101 7.266 1.00 0.00 C ATOM 0 H THR A 48 -1.589 4.698 5.321 1.00 0.00 H new ATOM 0 HA THR A 48 -3.578 5.550 7.219 1.00 0.00 H new ATOM 0 HB THR A 48 -1.176 6.899 5.936 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.713 6.783 8.431 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.490 8.713 7.578 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.864 8.599 6.453 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.014 7.963 8.108 1.00 0.00 H new ATOM 862 N CYS A 60 -9.070 -4.287 1.311 1.00 0.00 N ATOM 863 CA CYS A 60 -7.848 -4.690 0.626 1.00 0.00 C ATOM 864 C CYS A 60 -8.144 -5.114 -0.810 1.00 0.00 C ATOM 865 O CYS A 60 -9.070 -5.879 -1.080 1.00 0.00 O ATOM 866 CB CYS A 60 -7.172 -5.838 1.378 1.00 0.00 C ATOM 867 SG CYS A 60 -5.715 -6.527 0.530 1.00 0.00 S ATOM 0 HA CYS A 60 -7.175 -3.833 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.872 -5.485 2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.899 -6.635 1.533 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.688 -5.758 0.738 1.00 0.00 H new ATOM 872 N PRO A 61 -7.339 -4.605 -1.755 1.00 0.00 N ATOM 873 CA PRO A 61 -7.494 -4.917 -3.179 1.00 0.00 C ATOM 874 C PRO A 61 -7.122 -6.360 -3.500 1.00 0.00 C ATOM 875 O PRO A 61 -7.754 -7.003 -4.339 1.00 0.00 O ATOM 876 CB PRO A 61 -6.524 -3.950 -3.861 1.00 0.00 C ATOM 877 CG PRO A 61 -5.496 -3.651 -2.825 1.00 0.00 C ATOM 878 CD PRO A 61 -6.215 -3.687 -1.505 1.00 0.00 C ATOM 0 HA PRO A 61 -8.527 -4.810 -3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.075 -4.399 -4.747 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.033 -3.043 -4.187 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.691 -4.385 -2.851 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.042 -2.675 -2.996 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.569 -4.050 -0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.562 -2.697 -1.209 1.00 0.00 H new ATOM 886 N LEU A 62 -6.093 -6.865 -2.828 1.00 0.00 N ATOM 887 CA LEU A 62 -5.637 -8.234 -3.041 1.00 0.00 C ATOM 888 C LEU A 62 -6.672 -9.237 -2.541 1.00 0.00 C ATOM 889 O LEU A 62 -6.937 -10.248 -3.192 1.00 0.00 O ATOM 890 CB LEU A 62 -4.302 -8.464 -2.331 1.00 0.00 C ATOM 891 CG LEU A 62 -3.204 -7.439 -2.617 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.971 -7.729 -1.776 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.852 -7.434 -4.098 1.00 0.00 C ATOM 0 H LEU A 62 -5.559 -6.347 -2.131 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.502 -8.383 -4.112 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.483 -8.482 -1.256 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.931 -9.451 -2.608 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.577 -6.451 -2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.200 -6.989 -1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.232 -7.681 -0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.595 -8.725 -2.012 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.069 -6.699 -4.283 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.498 -8.422 -4.391 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.736 -7.177 -4.681 1.00 0.00 H new ATOM 905 N CYS A 63 -7.255 -8.950 -1.382 1.00 0.00 N ATOM 906 CA CYS A 63 -8.262 -9.825 -0.795 1.00 0.00 C ATOM 907 C CYS A 63 -9.527 -9.848 -1.648 1.00 0.00 C ATOM 908 O CYS A 63 -9.956 -10.904 -2.112 1.00 0.00 O ATOM 909 CB CYS A 63 -8.600 -9.366 0.625 1.00 0.00 C ATOM 910 SG CYS A 63 -7.320 -9.763 1.859 1.00 0.00 S ATOM 0 H CYS A 63 -7.047 -8.118 -0.831 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.853 -10.834 -0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.761 -8.288 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.539 -9.827 0.930 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.308 -10.327 1.269 1.00 0.00 H new