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 148:sc= -3.17! USER MOD Set 1.2: A 40 HIS : no HD1:sc= -0.0217 X(o=-3.2,f=-3.5) USER MOD Set 1.3: A 60 CYS SG : rot 85:sc= 1.23 USER MOD Set 1.4: A 63 CYS SG : rot 94:sc= -1.27 USER MOD Set 2.1: A 23 CYS SG : rot 159:sc= 1.08 USER MOD Set 2.2: A 26 CYS SG : rot -57:sc= -0.873 USER MOD Set 2.3: A 43 CYS SG : rot -140:sc= -1.64 USER MOD Set 2.4: A 46 CYS SG : rot 155:sc= -1.34 USER MOD Set 3.1: A 35 THR OG1 : rot -15:sc= 0.9 USER MOD Set 3.2: A 41 ASN : amide:sc= -3.54! C(o=-2.6!,f=-10!) USER MOD Single : A 31 GLN : amide:sc= -0.144 X(o=-0.14,f=-0.14) USER MOD Single : A 32 LYS NZ :NH3+ 154:sc= -0.16 (180deg=-0.788) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.034 -7.660 -0.492 1.00 0.00 N ATOM 267 CA VAL A 21 6.640 -7.352 -0.785 1.00 0.00 C ATOM 268 C VAL A 21 6.485 -5.916 -1.274 1.00 0.00 C ATOM 269 O VAL A 21 7.086 -4.994 -0.722 1.00 0.00 O ATOM 270 CB VAL A 21 5.747 -7.560 0.453 1.00 0.00 C ATOM 271 CG1 VAL A 21 4.304 -7.196 0.138 1.00 0.00 C ATOM 272 CG2 VAL A 21 5.847 -8.996 0.947 1.00 0.00 C ATOM 0 HA VAL A 21 6.323 -8.037 -1.572 1.00 0.00 H new ATOM 0 HB VAL A 21 6.098 -6.901 1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.688 -7.349 1.024 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.250 -6.150 -0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.938 -7.827 -0.672 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.210 -9.125 1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.523 -9.675 0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.880 -9.218 1.215 1.00 0.00 H new ATOM 282 N ILE A 22 5.676 -5.735 -2.312 1.00 0.00 N ATOM 283 CA ILE A 22 5.441 -4.411 -2.874 1.00 0.00 C ATOM 284 C ILE A 22 3.989 -3.983 -2.686 1.00 0.00 C ATOM 285 O ILE A 22 3.096 -4.821 -2.556 1.00 0.00 O ATOM 286 CB ILE A 22 5.787 -4.367 -4.374 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.247 -4.767 -4.595 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.521 -2.979 -4.939 1.00 0.00 C ATOM 289 CD1 ILE A 22 7.586 -5.044 -6.043 1.00 0.00 C ATOM 0 H ILE A 22 5.172 -6.488 -2.781 1.00 0.00 H new ATOM 0 HA ILE A 22 6.093 -3.721 -2.338 1.00 0.00 H new ATOM 0 HB ILE A 22 5.151 -5.080 -4.899 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.893 -3.971 -4.225 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.465 -5.656 -4.003 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.770 -2.964 -6.000 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.468 -2.729 -4.810 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.134 -2.248 -4.412 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.637 -5.322 -6.124 1.00 0.00 H new ATOM 0 HD12 ILE A 22 6.965 -5.861 -6.412 1.00 0.00 H new ATOM 0 HD13 ILE A 22 7.400 -4.150 -6.638 1.00 0.00 H new ATOM 301 N CYS A 23 3.760 -2.675 -2.674 1.00 0.00 N ATOM 302 CA CYS A 23 2.417 -2.134 -2.504 1.00 0.00 C ATOM 303 C CYS A 23 1.636 -2.195 -3.813 1.00 0.00 C ATOM 304 O CYS A 23 1.979 -1.544 -4.801 1.00 0.00 O ATOM 305 CB CYS A 23 2.486 -0.689 -2.005 1.00 0.00 C ATOM 306 SG CYS A 23 1.073 -0.193 -0.967 1.00 0.00 S ATOM 0 H CYS A 23 4.488 -1.969 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 23 1.898 -2.743 -1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.406 -0.556 -1.436 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.544 -0.021 -2.865 1.00 0.00 H new ATOM 0 HG CYS A 23 1.403 0.840 -0.251 1.00 0.00 H new ATOM 311 N PRO A 24 0.560 -2.996 -3.824 1.00 0.00 N ATOM 312 CA PRO A 24 -0.293 -3.161 -5.005 1.00 0.00 C ATOM 313 C PRO A 24 -1.102 -1.906 -5.315 1.00 0.00 C ATOM 314 O PRO A 24 -1.854 -1.867 -6.289 1.00 0.00 O ATOM 315 CB PRO A 24 -1.222 -4.313 -4.613 1.00 0.00 C ATOM 316 CG PRO A 24 -1.264 -4.276 -3.124 1.00 0.00 C ATOM 317 CD PRO A 24 0.093 -3.801 -2.683 1.00 0.00 C ATOM 0 HA PRO A 24 0.290 -3.353 -5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.216 -4.183 -5.040 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.842 -5.269 -4.975 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -2.046 -3.603 -2.772 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.484 -5.262 -2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.034 -3.208 -1.770 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.764 -4.635 -2.478 1.00 0.00 H new ATOM 325 N ILE A 25 -0.941 -0.883 -4.483 1.00 0.00 N ATOM 326 CA ILE A 25 -1.656 0.373 -4.670 1.00 0.00 C ATOM 327 C ILE A 25 -0.781 1.403 -5.377 1.00 0.00 C ATOM 328 O ILE A 25 -1.054 1.792 -6.513 1.00 0.00 O ATOM 329 CB ILE A 25 -2.133 0.956 -3.327 1.00 0.00 C ATOM 330 CG1 ILE A 25 -3.075 -0.025 -2.626 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.820 2.295 -3.545 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.319 0.307 -1.171 1.00 0.00 C ATOM 0 H ILE A 25 -0.322 -0.899 -3.673 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.526 0.152 -5.289 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.264 1.116 -2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -4.029 -0.039 -3.152 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.658 -1.030 -2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.151 2.694 -2.586 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.120 2.992 -4.006 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.681 2.160 -4.199 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.996 -0.430 -0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.372 0.292 -0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.765 1.298 -1.094 1.00 0.00 H new ATOM 344 N CYS A 26 0.274 1.841 -4.697 1.00 0.00 N ATOM 345 CA CYS A 26 1.191 2.825 -5.259 1.00 0.00 C ATOM 346 C CYS A 26 2.239 2.151 -6.139 1.00 0.00 C ATOM 347 O CYS A 26 2.823 2.781 -7.022 1.00 0.00 O ATOM 348 CB CYS A 26 1.878 3.610 -4.139 1.00 0.00 C ATOM 349 SG CYS A 26 2.620 2.565 -2.845 1.00 0.00 S ATOM 0 H CYS A 26 0.515 1.530 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 26 0.613 3.514 -5.875 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.656 4.238 -4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.150 4.278 -3.679 1.00 0.00 H new ATOM 0 HG CYS A 26 1.709 1.788 -2.339 1.00 0.00 H new ATOM 354 N LEU A 27 2.473 0.867 -5.893 1.00 0.00 N ATOM 355 CA LEU A 27 3.450 0.106 -6.664 1.00 0.00 C ATOM 356 C LEU A 27 4.864 0.620 -6.409 1.00 0.00 C ATOM 357 O LEU A 27 5.637 0.828 -7.344 1.00 0.00 O ATOM 358 CB LEU A 27 3.127 0.187 -8.157 1.00 0.00 C ATOM 359 CG LEU A 27 1.706 -0.209 -8.558 1.00 0.00 C ATOM 360 CD1 LEU A 27 1.453 0.121 -10.021 1.00 0.00 C ATOM 361 CD2 LEU A 27 1.471 -1.690 -8.296 1.00 0.00 C ATOM 0 H LEU A 27 2.000 0.331 -5.166 1.00 0.00 H new ATOM 0 HA LEU A 27 3.398 -0.935 -6.344 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.306 1.208 -8.492 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.827 -0.453 -8.695 1.00 0.00 H new ATOM 0 HG LEU A 27 1.005 0.363 -7.951 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.437 -0.168 -10.289 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.580 1.192 -10.180 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.161 -0.424 -10.645 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.454 -1.954 -8.587 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.180 -2.279 -8.878 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.610 -1.898 -7.235 1.00 0.00 H new ATOM 373 N ASP A 28 5.195 0.821 -5.138 1.00 0.00 N ATOM 374 CA ASP A 28 6.516 1.307 -4.760 1.00 0.00 C ATOM 375 C ASP A 28 7.038 0.564 -3.533 1.00 0.00 C ATOM 376 O ASP A 28 6.295 -0.162 -2.873 1.00 0.00 O ATOM 377 CB ASP A 28 6.469 2.810 -4.479 1.00 0.00 C ATOM 378 CG ASP A 28 7.849 3.405 -4.278 1.00 0.00 C ATOM 379 OD1 ASP A 28 8.614 3.478 -5.263 1.00 0.00 O ATOM 380 OD2 ASP A 28 8.164 3.798 -3.136 1.00 0.00 O ATOM 0 H ASP A 28 4.566 0.655 -4.352 1.00 0.00 H new ATOM 0 HA ASP A 28 7.196 1.122 -5.592 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.975 3.316 -5.308 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.865 2.992 -3.590 1.00 0.00 H new ATOM 385 N ILE A 29 8.319 0.751 -3.236 1.00 0.00 N ATOM 386 CA ILE A 29 8.940 0.099 -2.089 1.00 0.00 C ATOM 387 C ILE A 29 8.175 0.400 -0.805 1.00 0.00 C ATOM 388 O ILE A 29 7.949 1.561 -0.462 1.00 0.00 O ATOM 389 CB ILE A 29 10.405 0.539 -1.916 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.227 0.149 -3.146 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.999 -0.078 -0.659 1.00 0.00 C ATOM 392 CD1 ILE A 29 11.147 1.158 -4.271 1.00 0.00 C ATOM 0 H ILE A 29 8.947 1.348 -3.773 1.00 0.00 H new ATOM 0 HA ILE A 29 8.912 -0.973 -2.283 1.00 0.00 H new ATOM 0 HB ILE A 29 10.432 1.624 -1.813 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.269 0.026 -2.852 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.883 -0.819 -3.511 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.035 0.243 -0.551 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.427 0.245 0.210 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.962 -1.165 -0.734 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.754 0.817 -5.110 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.111 1.264 -4.592 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.519 2.122 -3.923 1.00 0.00 H new ATOM 404 N LEU A 30 7.779 -0.653 -0.098 1.00 0.00 N ATOM 405 CA LEU A 30 7.041 -0.502 1.151 1.00 0.00 C ATOM 406 C LEU A 30 7.883 0.219 2.198 1.00 0.00 C ATOM 407 O LEU A 30 8.765 -0.377 2.816 1.00 0.00 O ATOM 408 CB LEU A 30 6.610 -1.871 1.680 1.00 0.00 C ATOM 409 CG LEU A 30 5.172 -2.289 1.372 1.00 0.00 C ATOM 410 CD1 LEU A 30 5.122 -3.139 0.112 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.571 -3.041 2.550 1.00 0.00 C ATOM 0 H LEU A 30 7.957 -1.620 -0.368 1.00 0.00 H new ATOM 0 HA LEU A 30 6.154 0.099 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.282 -2.625 1.269 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.745 -1.879 2.762 1.00 0.00 H new ATOM 0 HG LEU A 30 4.581 -1.389 1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.091 -3.427 -0.092 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.511 -2.566 -0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.728 -4.034 0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.547 -3.331 2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.163 -3.934 2.752 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.571 -2.398 3.430 1.00 0.00 H new ATOM 423 N GLN A 31 7.603 1.504 2.393 1.00 0.00 N ATOM 424 CA GLN A 31 8.335 2.306 3.366 1.00 0.00 C ATOM 425 C GLN A 31 8.129 1.768 4.779 1.00 0.00 C ATOM 426 O GLN A 31 8.959 1.980 5.663 1.00 0.00 O ATOM 427 CB GLN A 31 7.888 3.767 3.294 1.00 0.00 C ATOM 428 CG GLN A 31 8.913 4.744 3.846 1.00 0.00 C ATOM 429 CD GLN A 31 10.178 4.796 3.011 1.00 0.00 C ATOM 430 OE1 GLN A 31 10.197 5.381 1.928 1.00 0.00 O ATOM 431 NE2 GLN A 31 11.244 4.184 3.513 1.00 0.00 N ATOM 0 H GLN A 31 6.875 2.011 1.890 1.00 0.00 H new ATOM 0 HA GLN A 31 9.396 2.246 3.124 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.677 4.023 2.256 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.955 3.881 3.847 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.472 5.740 3.893 1.00 0.00 H new ATOM 0 HG3 GLN A 31 9.167 4.460 4.867 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.183 3.711 4.415 1.00 0.00 H new ATOM 0 HE22 GLN A 31 12.124 4.187 2.997 1.00 0.00 H new ATOM 440 N LYS A 32 7.017 1.070 4.984 1.00 0.00 N ATOM 441 CA LYS A 32 6.701 0.500 6.289 1.00 0.00 C ATOM 442 C LYS A 32 5.760 -0.692 6.148 1.00 0.00 C ATOM 443 O LYS A 32 4.554 -0.542 5.953 1.00 0.00 O ATOM 444 CB LYS A 32 6.067 1.561 7.192 1.00 0.00 C ATOM 445 CG LYS A 32 6.915 2.811 7.350 1.00 0.00 C ATOM 446 CD LYS A 32 6.430 3.671 8.506 1.00 0.00 C ATOM 447 CE LYS A 32 7.004 5.077 8.433 1.00 0.00 C ATOM 448 NZ LYS A 32 6.663 5.750 7.149 1.00 0.00 N ATOM 0 H LYS A 32 6.319 0.885 4.263 1.00 0.00 H new ATOM 0 HA LYS A 32 7.630 0.155 6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.096 1.840 6.784 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.886 1.128 8.176 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.954 2.528 7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.886 3.390 6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.341 3.720 8.493 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.717 3.208 9.450 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.623 5.668 9.265 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.088 5.033 8.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.664 6.781 7.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.367 5.496 6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.720 5.443 6.836 1.00 0.00 H new ATOM 462 N PRO A 33 6.322 -1.906 6.252 1.00 0.00 N ATOM 463 CA PRO A 33 5.550 -3.147 6.141 1.00 0.00 C ATOM 464 C PRO A 33 4.628 -3.364 7.336 1.00 0.00 C ATOM 465 O PRO A 33 5.088 -3.549 8.463 1.00 0.00 O ATOM 466 CB PRO A 33 6.629 -4.232 6.094 1.00 0.00 C ATOM 467 CG PRO A 33 7.802 -3.631 6.790 1.00 0.00 C ATOM 468 CD PRO A 33 7.754 -2.159 6.485 1.00 0.00 C ATOM 0 HA PRO A 33 4.892 -3.142 5.272 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.297 -5.143 6.593 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.874 -4.502 5.067 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.752 -3.809 7.864 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.734 -4.073 6.437 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.138 -1.564 7.314 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.354 -1.910 5.610 1.00 0.00 H new ATOM 476 N VAL A 34 3.323 -3.342 7.082 1.00 0.00 N ATOM 477 CA VAL A 34 2.336 -3.539 8.137 1.00 0.00 C ATOM 478 C VAL A 34 1.353 -4.645 7.770 1.00 0.00 C ATOM 479 O VAL A 34 0.439 -4.439 6.971 1.00 0.00 O ATOM 480 CB VAL A 34 1.552 -2.243 8.420 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.568 -2.453 9.560 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.506 -1.100 8.731 1.00 0.00 C ATOM 0 H VAL A 34 2.925 -3.190 6.155 1.00 0.00 H new ATOM 0 HA VAL A 34 2.884 -3.827 9.034 1.00 0.00 H new ATOM 0 HB VAL A 34 0.985 -1.979 7.527 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.023 -1.527 9.746 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.136 -3.241 9.292 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.110 -2.742 10.460 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.935 -0.193 8.928 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.102 -1.352 9.608 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.166 -0.935 7.879 1.00 0.00 H new ATOM 492 N THR A 35 1.546 -5.820 8.360 1.00 0.00 N ATOM 493 CA THR A 35 0.678 -6.960 8.096 1.00 0.00 C ATOM 494 C THR A 35 -0.726 -6.719 8.638 1.00 0.00 C ATOM 495 O THR A 35 -0.935 -6.677 9.851 1.00 0.00 O ATOM 496 CB THR A 35 1.241 -8.252 8.718 1.00 0.00 C ATOM 497 OG1 THR A 35 2.620 -8.405 8.366 1.00 0.00 O ATOM 498 CG2 THR A 35 0.455 -9.467 8.249 1.00 0.00 C ATOM 0 H THR A 35 2.297 -6.007 9.025 1.00 0.00 H new ATOM 0 HA THR A 35 0.632 -7.077 7.013 1.00 0.00 H new ATOM 0 HB THR A 35 1.149 -8.176 9.801 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.837 -7.802 7.624 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.872 -10.367 8.702 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.589 -9.362 8.545 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.518 -9.544 7.164 1.00 0.00 H new ATOM 506 N ILE A 36 -1.686 -6.562 7.732 1.00 0.00 N ATOM 507 CA ILE A 36 -3.071 -6.327 8.120 1.00 0.00 C ATOM 508 C ILE A 36 -3.808 -7.641 8.352 1.00 0.00 C ATOM 509 O ILE A 36 -3.364 -8.700 7.907 1.00 0.00 O ATOM 510 CB ILE A 36 -3.824 -5.510 7.054 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.205 -5.740 5.673 1.00 0.00 C ATOM 512 CG2 ILE A 36 -3.806 -4.031 7.409 1.00 0.00 C ATOM 513 CD1 ILE A 36 -3.997 -5.118 4.545 1.00 0.00 C ATOM 0 H ILE A 36 -1.530 -6.593 6.725 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.045 -5.759 9.050 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.861 -5.844 7.027 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.194 -5.332 5.664 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.118 -6.812 5.497 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.342 -3.467 6.646 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.288 -3.883 8.375 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.775 -3.682 7.461 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.500 -5.321 3.596 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.000 -5.543 4.527 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.062 -4.041 4.697 1.00 0.00 H new ATOM 525 N ASP A 37 -4.937 -7.566 9.049 1.00 0.00 N ATOM 526 CA ASP A 37 -5.738 -8.750 9.337 1.00 0.00 C ATOM 527 C ASP A 37 -6.089 -9.494 8.052 1.00 0.00 C ATOM 528 O ASP A 37 -6.476 -10.662 8.085 1.00 0.00 O ATOM 529 CB ASP A 37 -7.016 -8.358 10.080 1.00 0.00 C ATOM 530 CG ASP A 37 -7.823 -7.315 9.333 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.211 -6.394 8.754 1.00 0.00 O ATOM 532 OD2 ASP A 37 -9.068 -7.419 9.329 1.00 0.00 O ATOM 0 H ASP A 37 -5.318 -6.698 9.425 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.148 -9.413 9.970 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.630 -9.246 10.235 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.756 -7.974 11.066 1.00 0.00 H new ATOM 537 N CYS A 38 -5.954 -8.809 6.922 1.00 0.00 N ATOM 538 CA CYS A 38 -6.258 -9.403 5.626 1.00 0.00 C ATOM 539 C CYS A 38 -5.217 -10.454 5.251 1.00 0.00 C ATOM 540 O CYS A 38 -5.494 -11.370 4.479 1.00 0.00 O ATOM 541 CB CYS A 38 -6.317 -8.321 4.546 1.00 0.00 C ATOM 542 SG CYS A 38 -4.718 -7.984 3.743 1.00 0.00 S ATOM 0 H CYS A 38 -5.636 -7.841 6.878 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.231 -9.889 5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.037 -8.621 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.689 -7.398 4.991 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.918 -7.633 2.507 1.00 0.00 H new ATOM 547 N GLY A 39 -4.017 -10.314 5.806 1.00 0.00 N ATOM 548 CA GLY A 39 -2.952 -11.258 5.519 1.00 0.00 C ATOM 549 C GLY A 39 -1.770 -10.606 4.829 1.00 0.00 C ATOM 550 O GLY A 39 -0.622 -10.803 5.229 1.00 0.00 O ATOM 0 H GLY A 39 -3.763 -9.564 6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.618 -11.718 6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.340 -12.059 4.889 1.00 0.00 H new ATOM 554 N HIS A 40 -2.050 -9.828 3.787 1.00 0.00 N ATOM 555 CA HIS A 40 -1.000 -9.146 3.039 1.00 0.00 C ATOM 556 C HIS A 40 -0.552 -7.880 3.763 1.00 0.00 C ATOM 557 O HIS A 40 -1.157 -7.473 4.754 1.00 0.00 O ATOM 558 CB HIS A 40 -1.490 -8.798 1.633 1.00 0.00 C ATOM 559 CG HIS A 40 -2.223 -9.918 0.961 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.599 -10.008 0.935 1.00 0.00 N ATOM 561 CD2 HIS A 40 -1.764 -10.996 0.284 1.00 0.00 C ATOM 562 CE1 HIS A 40 -3.955 -11.095 0.274 1.00 0.00 C ATOM 563 NE2 HIS A 40 -2.860 -11.712 -0.132 1.00 0.00 N ATOM 0 H HIS A 40 -2.994 -9.655 3.442 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.147 -9.820 2.961 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.145 -7.928 1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.635 -8.514 1.019 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.729 -11.247 0.104 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.968 -11.423 0.096 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -2.833 -12.580 -0.668 1.00 0.00 H new ATOM 571 N ASN A 41 0.512 -7.262 3.260 1.00 0.00 N ATOM 572 CA ASN A 41 1.041 -6.042 3.860 1.00 0.00 C ATOM 573 C ASN A 41 0.833 -4.847 2.935 1.00 0.00 C ATOM 574 O ASN A 41 0.458 -5.005 1.773 1.00 0.00 O ATOM 575 CB ASN A 41 2.529 -6.207 4.172 1.00 0.00 C ATOM 576 CG ASN A 41 2.779 -7.197 5.294 1.00 0.00 C ATOM 577 OD1 ASN A 41 2.759 -6.836 6.471 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.015 -8.452 4.933 1.00 0.00 N ATOM 0 H ASN A 41 1.024 -7.585 2.439 1.00 0.00 H new ATOM 0 HA ASN A 41 0.500 -5.859 4.788 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.051 -6.540 3.275 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.950 -5.239 4.445 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.189 -9.163 5.643 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.022 -8.706 3.945 1.00 0.00 H new ATOM 585 N PHE A 42 1.081 -3.650 3.458 1.00 0.00 N ATOM 586 CA PHE A 42 0.921 -2.428 2.680 1.00 0.00 C ATOM 587 C PHE A 42 1.811 -1.315 3.227 1.00 0.00 C ATOM 588 O PHE A 42 2.320 -1.404 4.344 1.00 0.00 O ATOM 589 CB PHE A 42 -0.541 -1.978 2.690 1.00 0.00 C ATOM 590 CG PHE A 42 -1.429 -2.808 1.807 1.00 0.00 C ATOM 591 CD1 PHE A 42 -1.860 -4.060 2.216 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.834 -2.335 0.570 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.676 -4.826 1.405 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.651 -3.096 -0.245 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.073 -4.343 0.174 1.00 0.00 C ATOM 0 H PHE A 42 1.394 -3.501 4.417 1.00 0.00 H new ATOM 0 HA PHE A 42 1.221 -2.639 1.654 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.918 -2.018 3.712 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.595 -0.937 2.371 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.555 -4.441 3.179 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.508 -1.360 0.238 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.003 -5.801 1.734 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.959 -2.716 -1.208 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.712 -4.939 -0.460 1.00 0.00 H new ATOM 605 N CYS A 43 1.994 -0.267 2.430 1.00 0.00 N ATOM 606 CA CYS A 43 2.822 0.864 2.832 1.00 0.00 C ATOM 607 C CYS A 43 2.011 1.871 3.642 1.00 0.00 C ATOM 608 O CYS A 43 0.859 2.161 3.318 1.00 0.00 O ATOM 609 CB CYS A 43 3.421 1.547 1.601 1.00 0.00 C ATOM 610 SG CYS A 43 2.395 2.890 0.923 1.00 0.00 S ATOM 0 H CYS A 43 1.580 -0.178 1.502 1.00 0.00 H new ATOM 0 HA CYS A 43 3.630 0.486 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.400 1.949 1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.580 0.798 0.825 1.00 0.00 H new ATOM 0 HG CYS A 43 2.423 2.844 -0.376 1.00 0.00 H new ATOM 615 N LEU A 44 2.621 2.402 4.696 1.00 0.00 N ATOM 616 CA LEU A 44 1.957 3.377 5.554 1.00 0.00 C ATOM 617 C LEU A 44 1.290 4.468 4.722 1.00 0.00 C ATOM 618 O LEU A 44 0.118 4.789 4.923 1.00 0.00 O ATOM 619 CB LEU A 44 2.962 4.002 6.523 1.00 0.00 C ATOM 620 CG LEU A 44 2.430 4.343 7.915 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.369 5.430 7.830 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.869 3.100 8.590 1.00 0.00 C ATOM 0 H LEU A 44 3.575 2.174 4.977 1.00 0.00 H new ATOM 0 HA LEU A 44 1.187 2.858 6.124 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.802 3.317 6.635 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.352 4.914 6.072 1.00 0.00 H new ATOM 0 HG LEU A 44 3.257 4.718 8.517 1.00 0.00 H new ATOM 0 HD11 LEU A 44 1.002 5.659 8.830 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.802 6.327 7.388 1.00 0.00 H new ATOM 0 HD13 LEU A 44 0.542 5.083 7.211 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.495 3.361 9.580 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.054 2.696 7.989 1.00 0.00 H new ATOM 0 HD23 LEU A 44 2.656 2.351 8.685 1.00 0.00 H new ATOM 634 N LYS A 45 2.043 5.034 3.784 1.00 0.00 N ATOM 635 CA LYS A 45 1.525 6.086 2.918 1.00 0.00 C ATOM 636 C LYS A 45 0.176 5.689 2.326 1.00 0.00 C ATOM 637 O LYS A 45 -0.647 6.545 2.001 1.00 0.00 O ATOM 638 CB LYS A 45 2.519 6.386 1.794 1.00 0.00 C ATOM 639 CG LYS A 45 3.856 6.911 2.289 1.00 0.00 C ATOM 640 CD LYS A 45 3.830 8.420 2.470 1.00 0.00 C ATOM 641 CE LYS A 45 3.411 8.804 3.881 1.00 0.00 C ATOM 642 NZ LYS A 45 3.751 10.220 4.193 1.00 0.00 N ATOM 0 H LYS A 45 3.015 4.781 3.605 1.00 0.00 H new ATOM 0 HA LYS A 45 1.387 6.983 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.686 5.477 1.216 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.079 7.118 1.117 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.107 6.434 3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.639 6.642 1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.817 8.830 2.258 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.140 8.862 1.751 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.337 8.655 3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.902 8.146 4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.450 10.444 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.779 10.357 4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.262 10.850 3.525 1.00 0.00 H new ATOM 656 N CYS A 46 -0.044 4.386 2.189 1.00 0.00 N ATOM 657 CA CYS A 46 -1.293 3.875 1.637 1.00 0.00 C ATOM 658 C CYS A 46 -2.284 3.545 2.750 1.00 0.00 C ATOM 659 O CYS A 46 -3.469 3.865 2.653 1.00 0.00 O ATOM 660 CB CYS A 46 -1.028 2.629 0.789 1.00 0.00 C ATOM 661 SG CYS A 46 -0.720 2.980 -0.971 1.00 0.00 S ATOM 0 H CYS A 46 0.627 3.664 2.453 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.727 4.650 1.006 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.168 2.100 1.199 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.883 1.958 0.871 1.00 0.00 H new ATOM 0 HG CYS A 46 -0.004 2.025 -1.485 1.00 0.00 H new ATOM 666 N ILE A 47 -1.791 2.903 3.803 1.00 0.00 N ATOM 667 CA ILE A 47 -2.633 2.532 4.934 1.00 0.00 C ATOM 668 C ILE A 47 -3.118 3.765 5.687 1.00 0.00 C ATOM 669 O ILE A 47 -4.070 3.697 6.466 1.00 0.00 O ATOM 670 CB ILE A 47 -1.885 1.608 5.913 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.386 0.356 5.187 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.787 1.227 7.077 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.325 -0.404 5.953 1.00 0.00 C ATOM 0 H ILE A 47 -0.813 2.629 3.897 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.491 1.998 4.526 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.022 2.145 6.308 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.231 -0.306 4.999 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.985 0.645 4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.244 0.574 7.760 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.098 2.128 7.607 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.667 0.706 6.700 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.018 -1.279 5.379 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.537 0.242 6.119 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.729 -0.724 6.914 1.00 0.00 H new ATOM 685 N THR A 48 -2.459 4.895 5.449 1.00 0.00 N ATOM 686 CA THR A 48 -2.823 6.145 6.103 1.00 0.00 C ATOM 687 C THR A 48 -3.876 6.900 5.300 1.00 0.00 C ATOM 688 O THR A 48 -4.847 7.409 5.859 1.00 0.00 O ATOM 689 CB THR A 48 -1.595 7.054 6.300 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.945 8.181 7.112 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.057 7.535 4.961 1.00 0.00 C ATOM 0 H THR A 48 -1.670 4.970 4.807 1.00 0.00 H new ATOM 0 HA THR A 48 -3.233 5.883 7.079 1.00 0.00 H new ATOM 0 HB THR A 48 -0.818 6.475 6.799 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.159 8.753 7.234 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.190 8.175 5.126 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.764 6.676 4.357 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.830 8.099 4.439 1.00 0.00 H new ATOM 862 N CYS A 60 -8.758 -4.700 1.188 1.00 0.00 N ATOM 863 CA CYS A 60 -7.622 -5.190 0.418 1.00 0.00 C ATOM 864 C CYS A 60 -8.067 -5.675 -0.959 1.00 0.00 C ATOM 865 O CYS A 60 -8.997 -6.469 -1.095 1.00 0.00 O ATOM 866 CB CYS A 60 -6.922 -6.325 1.168 1.00 0.00 C ATOM 867 SG CYS A 60 -5.527 -7.067 0.261 1.00 0.00 S ATOM 0 HA CYS A 60 -6.922 -4.365 0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -6.559 -5.945 2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -7.652 -7.103 1.391 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.453 -6.364 0.466 1.00 0.00 H new ATOM 872 N PRO A 61 -7.386 -5.185 -2.007 1.00 0.00 N ATOM 873 CA PRO A 61 -7.692 -5.555 -3.392 1.00 0.00 C ATOM 874 C PRO A 61 -7.322 -7.001 -3.702 1.00 0.00 C ATOM 875 O PRO A 61 -8.032 -7.691 -4.435 1.00 0.00 O ATOM 876 CB PRO A 61 -6.830 -4.594 -4.214 1.00 0.00 C ATOM 877 CG PRO A 61 -5.700 -4.233 -3.313 1.00 0.00 C ATOM 878 CD PRO A 61 -6.265 -4.235 -1.919 1.00 0.00 C ATOM 0 HA PRO A 61 -8.758 -5.483 -3.607 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.472 -5.067 -5.128 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.396 -3.711 -4.512 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.884 -4.950 -3.404 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.295 -3.254 -3.568 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.524 -4.554 -1.186 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.602 -3.242 -1.620 1.00 0.00 H new ATOM 886 N LEU A 62 -6.208 -7.455 -3.139 1.00 0.00 N ATOM 887 CA LEU A 62 -5.743 -8.821 -3.355 1.00 0.00 C ATOM 888 C LEU A 62 -6.713 -9.828 -2.747 1.00 0.00 C ATOM 889 O LEU A 62 -7.081 -10.815 -3.385 1.00 0.00 O ATOM 890 CB LEU A 62 -4.350 -9.008 -2.752 1.00 0.00 C ATOM 891 CG LEU A 62 -3.303 -7.965 -3.144 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.994 -8.221 -2.414 1.00 0.00 C ATOM 893 CD2 LEU A 62 -3.085 -7.968 -4.650 1.00 0.00 C ATOM 0 H LEU A 62 -5.610 -6.897 -2.529 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.693 -8.996 -4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.443 -9.009 -1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.980 -9.992 -3.041 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.671 -6.982 -2.852 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.261 -7.469 -2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.161 -8.167 -1.338 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.620 -9.211 -2.674 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.337 -7.220 -4.911 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.739 -8.952 -4.966 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.023 -7.734 -5.154 1.00 0.00 H new ATOM 905 N CYS A 63 -7.125 -9.572 -1.510 1.00 0.00 N ATOM 906 CA CYS A 63 -8.053 -10.455 -0.814 1.00 0.00 C ATOM 907 C CYS A 63 -9.367 -10.575 -1.581 1.00 0.00 C ATOM 908 O CYS A 63 -10.301 -11.238 -1.132 1.00 0.00 O ATOM 909 CB CYS A 63 -8.320 -9.937 0.600 1.00 0.00 C ATOM 910 SG CYS A 63 -6.982 -10.288 1.785 1.00 0.00 S ATOM 0 H CYS A 63 -6.830 -8.759 -0.969 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.598 -11.443 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.479 -8.860 0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.244 -10.381 0.970 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.175 -9.270 1.843 1.00 0.00 H new