USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 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 94:sc= -4.89! USER MOD Set 1.2: A 40 HIS : no HD1:sc= -1.57 K(o=-7.1,f=-8) USER MOD Set 1.3: A 60 CYS SG : rot 77:sc= 0.662 USER MOD Set 1.4: A 63 CYS SG : rot 83:sc= -1.25 USER MOD Set 2.1: A 23 CYS SG : rot 160:sc= 0.747 USER MOD Set 2.2: A 26 CYS SG : rot -45:sc= 0.0184 USER MOD Set 2.3: A 43 CYS SG : rot -141:sc= -1.7 USER MOD Set 2.4: A 46 CYS SG : rot 111:sc= -2.2 USER MOD Set 3.1: A 35 THR OG1 : rot -61:sc= 0.53 USER MOD Set 3.2: A 41 ASN :FLIP amide:sc= 0.489 F(o=-0.77,f=1) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -150:sc= -0.0197 (180deg=-1.07) USER MOD Single : A 45 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.0394) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.867 -7.119 0.076 1.00 0.00 N ATOM 267 CA VAL A 21 7.472 -6.702 0.144 1.00 0.00 C ATOM 268 C VAL A 21 7.240 -5.428 -0.661 1.00 0.00 C ATOM 269 O VAL A 21 7.980 -4.454 -0.527 1.00 0.00 O ATOM 270 CB VAL A 21 7.027 -6.465 1.599 1.00 0.00 C ATOM 271 CG1 VAL A 21 5.581 -5.996 1.645 1.00 0.00 C ATOM 272 CG2 VAL A 21 7.213 -7.728 2.425 1.00 0.00 C ATOM 0 HA VAL A 21 6.879 -7.511 -0.282 1.00 0.00 H new ATOM 0 HB VAL A 21 7.652 -5.682 2.029 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.284 -5.834 2.681 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.483 -5.064 1.089 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.938 -6.754 1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.894 -7.542 3.450 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.615 -8.533 1.999 1.00 0.00 H new ATOM 0 HG23 VAL A 21 8.264 -8.015 2.419 1.00 0.00 H new ATOM 282 N ILE A 22 6.207 -5.444 -1.497 1.00 0.00 N ATOM 283 CA ILE A 22 5.876 -4.289 -2.323 1.00 0.00 C ATOM 284 C ILE A 22 4.394 -3.948 -2.222 1.00 0.00 C ATOM 285 O ILE A 22 3.553 -4.829 -2.040 1.00 0.00 O ATOM 286 CB ILE A 22 6.237 -4.531 -3.800 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.741 -4.769 -3.949 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.795 -3.352 -4.654 1.00 0.00 C ATOM 289 CD1 ILE A 22 8.574 -3.525 -3.732 1.00 0.00 C ATOM 0 H ILE A 22 5.585 -6.243 -1.620 1.00 0.00 H new ATOM 0 HA ILE A 22 6.465 -3.453 -1.947 1.00 0.00 H new ATOM 0 HB ILE A 22 5.712 -5.422 -4.145 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.052 -5.533 -3.237 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.942 -5.161 -4.946 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.057 -3.538 -5.695 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.716 -3.225 -4.569 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.295 -2.446 -4.311 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.630 -3.768 -3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 22 8.291 -2.766 -4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.403 -3.143 -2.725 1.00 0.00 H new ATOM 301 N CYS A 23 4.078 -2.663 -2.344 1.00 0.00 N ATOM 302 CA CYS A 23 2.696 -2.204 -2.269 1.00 0.00 C ATOM 303 C CYS A 23 1.970 -2.444 -3.589 1.00 0.00 C ATOM 304 O CYS A 23 2.371 -1.952 -4.645 1.00 0.00 O ATOM 305 CB CYS A 23 2.650 -0.717 -1.912 1.00 0.00 C ATOM 306 SG CYS A 23 0.999 -0.120 -1.425 1.00 0.00 S ATOM 0 H CYS A 23 4.761 -1.921 -2.495 1.00 0.00 H new ATOM 0 HA CYS A 23 2.192 -2.774 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.348 -0.528 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.996 -0.138 -2.768 1.00 0.00 H new ATOM 0 HG CYS A 23 1.119 0.986 -0.752 1.00 0.00 H new ATOM 311 N PRO A 24 0.877 -3.218 -3.531 1.00 0.00 N ATOM 312 CA PRO A 24 0.071 -3.540 -4.712 1.00 0.00 C ATOM 313 C PRO A 24 -0.693 -2.331 -5.241 1.00 0.00 C ATOM 314 O PRO A 24 -1.403 -2.423 -6.243 1.00 0.00 O ATOM 315 CB PRO A 24 -0.901 -4.605 -4.199 1.00 0.00 C ATOM 316 CG PRO A 24 -1.006 -4.348 -2.735 1.00 0.00 C ATOM 317 CD PRO A 24 0.342 -3.837 -2.307 1.00 0.00 C ATOM 0 HA PRO A 24 0.687 -3.873 -5.547 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -1.873 -4.522 -4.686 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.529 -5.610 -4.399 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.786 -3.617 -2.522 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.267 -5.259 -2.197 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.259 -3.115 -1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.983 -4.644 -1.951 1.00 0.00 H new ATOM 325 N ILE A 25 -0.543 -1.199 -4.561 1.00 0.00 N ATOM 326 CA ILE A 25 -1.219 0.028 -4.964 1.00 0.00 C ATOM 327 C ILE A 25 -0.290 0.926 -5.773 1.00 0.00 C ATOM 328 O ILE A 25 -0.524 1.175 -6.956 1.00 0.00 O ATOM 329 CB ILE A 25 -1.737 0.812 -3.744 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.676 -0.063 -2.910 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.446 2.081 -4.192 1.00 0.00 C ATOM 332 CD1 ILE A 25 -2.889 0.450 -1.503 1.00 0.00 C ATOM 0 H ILE A 25 0.040 -1.106 -3.729 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.066 -0.267 -5.583 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.886 1.094 -3.124 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.640 -0.130 -3.414 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.271 -1.074 -2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.806 2.624 -3.318 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.750 2.709 -4.748 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.290 1.820 -4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.565 -0.219 -0.970 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -1.933 0.490 -0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.323 1.449 -1.542 1.00 0.00 H new ATOM 344 N CYS A 26 0.767 1.409 -5.129 1.00 0.00 N ATOM 345 CA CYS A 26 1.734 2.279 -5.788 1.00 0.00 C ATOM 346 C CYS A 26 2.842 1.462 -6.444 1.00 0.00 C ATOM 347 O CYS A 26 3.716 2.008 -7.118 1.00 0.00 O ATOM 348 CB CYS A 26 2.337 3.261 -4.781 1.00 0.00 C ATOM 349 SG CYS A 26 2.830 2.499 -3.202 1.00 0.00 S ATOM 0 H CYS A 26 0.976 1.212 -4.150 1.00 0.00 H new ATOM 0 HA CYS A 26 1.212 2.839 -6.564 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.209 3.736 -5.231 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.612 4.050 -4.581 1.00 0.00 H new ATOM 0 HG CYS A 26 1.890 1.699 -2.794 1.00 0.00 H new ATOM 354 N LEU A 27 2.800 0.149 -6.243 1.00 0.00 N ATOM 355 CA LEU A 27 3.801 -0.745 -6.815 1.00 0.00 C ATOM 356 C LEU A 27 5.210 -0.291 -6.449 1.00 0.00 C ATOM 357 O LEU A 27 6.105 -0.268 -7.294 1.00 0.00 O ATOM 358 CB LEU A 27 3.650 -0.804 -8.336 1.00 0.00 C ATOM 359 CG LEU A 27 2.349 -1.414 -8.859 1.00 0.00 C ATOM 360 CD1 LEU A 27 2.239 -1.227 -10.364 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.268 -2.889 -8.495 1.00 0.00 C ATOM 0 H LEU A 27 2.084 -0.320 -5.688 1.00 0.00 H new ATOM 0 HA LEU A 27 3.642 -1.741 -6.401 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.736 0.209 -8.729 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.485 -1.376 -8.742 1.00 0.00 H new ATOM 0 HG LEU A 27 1.513 -0.898 -8.388 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.307 -1.667 -10.718 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.250 -0.163 -10.600 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.081 -1.716 -10.854 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.336 -3.307 -8.875 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.111 -3.420 -8.938 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.299 -2.998 -7.411 1.00 0.00 H new ATOM 373 N ASP A 28 5.401 0.067 -5.184 1.00 0.00 N ATOM 374 CA ASP A 28 6.702 0.518 -4.705 1.00 0.00 C ATOM 375 C ASP A 28 6.990 -0.036 -3.313 1.00 0.00 C ATOM 376 O ASP A 28 6.088 -0.517 -2.627 1.00 0.00 O ATOM 377 CB ASP A 28 6.760 2.046 -4.681 1.00 0.00 C ATOM 378 CG ASP A 28 6.273 2.664 -5.976 1.00 0.00 C ATOM 379 OD1 ASP A 28 6.736 2.230 -7.052 1.00 0.00 O ATOM 380 OD2 ASP A 28 5.428 3.582 -5.915 1.00 0.00 O ATOM 0 H ASP A 28 4.671 0.054 -4.472 1.00 0.00 H new ATOM 0 HA ASP A 28 7.463 0.145 -5.390 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.154 2.417 -3.854 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.785 2.365 -4.493 1.00 0.00 H new ATOM 385 N ILE A 29 8.252 0.033 -2.903 1.00 0.00 N ATOM 386 CA ILE A 29 8.658 -0.461 -1.594 1.00 0.00 C ATOM 387 C ILE A 29 7.962 0.307 -0.476 1.00 0.00 C ATOM 388 O ILE A 29 7.902 1.538 -0.497 1.00 0.00 O ATOM 389 CB ILE A 29 10.183 -0.357 -1.401 1.00 0.00 C ATOM 390 CG1 ILE A 29 10.911 -1.162 -2.479 1.00 0.00 C ATOM 391 CG2 ILE A 29 10.575 -0.844 -0.014 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.401 -0.903 -2.523 1.00 0.00 C ATOM 0 H ILE A 29 9.011 0.427 -3.459 1.00 0.00 H new ATOM 0 HA ILE A 29 8.365 -1.510 -1.548 1.00 0.00 H new ATOM 0 HB ILE A 29 10.476 0.689 -1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.740 -2.224 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.480 -0.924 -3.452 1.00 0.00 H new ATOM 0 HG21 ILE A 29 11.655 -0.765 0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.079 -0.233 0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 29 10.272 -1.884 0.106 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.852 -1.507 -3.310 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.581 0.152 -2.727 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.845 -1.168 -1.563 1.00 0.00 H new ATOM 404 N LEU A 30 7.440 -0.425 0.502 1.00 0.00 N ATOM 405 CA LEU A 30 6.749 0.188 1.631 1.00 0.00 C ATOM 406 C LEU A 30 7.672 0.296 2.840 1.00 0.00 C ATOM 407 O LEU A 30 7.919 -0.690 3.534 1.00 0.00 O ATOM 408 CB LEU A 30 5.506 -0.626 1.996 1.00 0.00 C ATOM 409 CG LEU A 30 5.619 -2.140 1.820 1.00 0.00 C ATOM 410 CD1 LEU A 30 4.652 -2.859 2.749 1.00 0.00 C ATOM 411 CD2 LEU A 30 5.361 -2.531 0.372 1.00 0.00 C ATOM 0 H LEU A 30 7.482 -1.444 0.536 1.00 0.00 H new ATOM 0 HA LEU A 30 6.445 1.193 1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.254 -0.419 3.036 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.673 -0.271 1.389 1.00 0.00 H new ATOM 0 HG LEU A 30 6.634 -2.441 2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.746 -3.936 2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.884 -2.605 3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.631 -2.552 2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.446 -3.613 0.267 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.358 -2.216 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.094 -2.045 -0.272 1.00 0.00 H new ATOM 423 N GLN A 31 8.176 1.501 3.087 1.00 0.00 N ATOM 424 CA GLN A 31 9.071 1.738 4.214 1.00 0.00 C ATOM 425 C GLN A 31 8.684 0.871 5.408 1.00 0.00 C ATOM 426 O GLN A 31 9.486 0.077 5.898 1.00 0.00 O ATOM 427 CB GLN A 31 9.046 3.215 4.611 1.00 0.00 C ATOM 428 CG GLN A 31 10.031 4.071 3.832 1.00 0.00 C ATOM 429 CD GLN A 31 9.716 5.551 3.922 1.00 0.00 C ATOM 430 OE1 GLN A 31 8.832 6.053 3.228 1.00 0.00 O ATOM 431 NE2 GLN A 31 10.441 6.259 4.781 1.00 0.00 N ATOM 0 H GLN A 31 7.980 2.328 2.522 1.00 0.00 H new ATOM 0 HA GLN A 31 10.081 1.470 3.906 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.040 3.606 4.461 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.266 3.300 5.675 1.00 0.00 H new ATOM 0 HG2 GLN A 31 11.038 3.894 4.210 1.00 0.00 H new ATOM 0 HG3 GLN A 31 10.024 3.765 2.786 1.00 0.00 H new ATOM 0 HE21 GLN A 31 11.164 5.802 5.336 1.00 0.00 H new ATOM 0 HE22 GLN A 31 10.275 7.260 4.885 1.00 0.00 H new ATOM 440 N LYS A 32 7.449 1.030 5.872 1.00 0.00 N ATOM 441 CA LYS A 32 6.954 0.262 7.008 1.00 0.00 C ATOM 442 C LYS A 32 5.840 -0.688 6.579 1.00 0.00 C ATOM 443 O LYS A 32 4.705 -0.281 6.330 1.00 0.00 O ATOM 444 CB LYS A 32 6.442 1.203 8.101 1.00 0.00 C ATOM 445 CG LYS A 32 5.518 2.292 7.584 1.00 0.00 C ATOM 446 CD LYS A 32 4.788 2.990 8.719 1.00 0.00 C ATOM 447 CE LYS A 32 5.585 4.169 9.254 1.00 0.00 C ATOM 448 NZ LYS A 32 6.670 3.733 10.176 1.00 0.00 N ATOM 0 H LYS A 32 6.772 1.684 5.478 1.00 0.00 H new ATOM 0 HA LYS A 32 7.780 -0.329 7.403 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.914 0.618 8.854 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.294 1.667 8.597 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.096 3.023 7.018 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.792 1.858 6.896 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.816 3.336 8.369 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.602 2.280 9.525 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.017 4.723 8.421 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.916 4.852 9.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.846 4.477 10.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.384 2.858 10.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.539 3.559 9.632 1.00 0.00 H new ATOM 462 N PRO A 33 6.170 -1.985 6.490 1.00 0.00 N ATOM 463 CA PRO A 33 5.210 -3.020 6.093 1.00 0.00 C ATOM 464 C PRO A 33 4.145 -3.262 7.157 1.00 0.00 C ATOM 465 O PRO A 33 4.368 -4.000 8.117 1.00 0.00 O ATOM 466 CB PRO A 33 6.084 -4.265 5.918 1.00 0.00 C ATOM 467 CG PRO A 33 7.264 -4.026 6.795 1.00 0.00 C ATOM 468 CD PRO A 33 7.504 -2.541 6.772 1.00 0.00 C ATOM 0 HA PRO A 33 4.657 -2.741 5.196 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.549 -5.168 6.211 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.384 -4.395 4.878 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.073 -4.375 7.810 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.137 -4.568 6.431 1.00 0.00 H new ATOM 0 HD2 PRO A 33 7.896 -2.182 7.724 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.226 -2.262 6.005 1.00 0.00 H new ATOM 476 N VAL A 34 2.986 -2.637 6.980 1.00 0.00 N ATOM 477 CA VAL A 34 1.885 -2.786 7.924 1.00 0.00 C ATOM 478 C VAL A 34 0.977 -3.945 7.532 1.00 0.00 C ATOM 479 O VAL A 34 0.165 -3.830 6.613 1.00 0.00 O ATOM 480 CB VAL A 34 1.044 -1.498 8.014 1.00 0.00 C ATOM 481 CG1 VAL A 34 -0.113 -1.682 8.984 1.00 0.00 C ATOM 482 CG2 VAL A 34 1.915 -0.322 8.429 1.00 0.00 C ATOM 0 H VAL A 34 2.785 -2.022 6.191 1.00 0.00 H new ATOM 0 HA VAL A 34 2.330 -2.990 8.898 1.00 0.00 H new ATOM 0 HB VAL A 34 0.630 -1.285 7.028 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.695 -0.762 9.034 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.750 -2.497 8.640 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.276 -1.919 9.974 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.305 0.580 8.488 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.359 -0.524 9.404 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.706 -0.178 7.693 1.00 0.00 H new ATOM 492 N THR A 35 1.118 -5.065 8.234 1.00 0.00 N ATOM 493 CA THR A 35 0.312 -6.247 7.959 1.00 0.00 C ATOM 494 C THR A 35 -1.113 -6.072 8.470 1.00 0.00 C ATOM 495 O THR A 35 -1.337 -5.908 9.670 1.00 0.00 O ATOM 496 CB THR A 35 0.924 -7.507 8.601 1.00 0.00 C ATOM 497 OG1 THR A 35 2.321 -7.582 8.297 1.00 0.00 O ATOM 498 CG2 THR A 35 0.224 -8.762 8.104 1.00 0.00 C ATOM 0 H THR A 35 1.784 -5.178 8.998 1.00 0.00 H new ATOM 0 HA THR A 35 0.294 -6.372 6.876 1.00 0.00 H new ATOM 0 HB THR A 35 0.790 -7.439 9.681 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.442 -7.645 7.326 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.673 -9.638 8.571 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.834 -8.715 8.363 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.330 -8.833 7.022 1.00 0.00 H new ATOM 506 N ILE A 36 -2.074 -6.108 7.553 1.00 0.00 N ATOM 507 CA ILE A 36 -3.479 -5.954 7.913 1.00 0.00 C ATOM 508 C ILE A 36 -4.111 -7.301 8.246 1.00 0.00 C ATOM 509 O ILE A 36 -3.614 -8.350 7.837 1.00 0.00 O ATOM 510 CB ILE A 36 -4.281 -5.290 6.778 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.631 -5.584 5.425 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.381 -3.789 7.009 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.453 -5.115 4.245 1.00 0.00 C ATOM 0 H ILE A 36 -1.906 -6.242 6.556 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.511 -5.312 8.793 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.289 -5.706 6.773 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.653 -5.105 5.389 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.464 -6.657 5.337 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.950 -3.333 6.199 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.884 -3.600 7.957 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.380 -3.358 7.036 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.931 -5.356 3.319 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.422 -5.613 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.599 -4.037 4.309 1.00 0.00 H new ATOM 525 N ASP A 37 -5.211 -7.264 8.991 1.00 0.00 N ATOM 526 CA ASP A 37 -5.914 -8.482 9.377 1.00 0.00 C ATOM 527 C ASP A 37 -6.269 -9.317 8.151 1.00 0.00 C ATOM 528 O ASP A 37 -6.615 -10.493 8.267 1.00 0.00 O ATOM 529 CB ASP A 37 -7.182 -8.137 10.160 1.00 0.00 C ATOM 530 CG ASP A 37 -8.080 -9.341 10.366 1.00 0.00 C ATOM 531 OD1 ASP A 37 -7.870 -10.076 11.354 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.994 -9.548 9.540 1.00 0.00 O ATOM 0 H ASP A 37 -5.635 -6.404 9.339 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.251 -9.069 10.013 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.906 -7.723 11.130 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.734 -7.362 9.629 1.00 0.00 H new ATOM 537 N CYS A 38 -6.182 -8.701 6.977 1.00 0.00 N ATOM 538 CA CYS A 38 -6.495 -9.386 5.729 1.00 0.00 C ATOM 539 C CYS A 38 -5.385 -10.363 5.351 1.00 0.00 C ATOM 540 O CYS A 38 -5.624 -11.354 4.662 1.00 0.00 O ATOM 541 CB CYS A 38 -6.699 -8.370 4.603 1.00 0.00 C ATOM 542 SG CYS A 38 -5.179 -7.957 3.689 1.00 0.00 S ATOM 0 H CYS A 38 -5.897 -7.728 6.864 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.417 -9.949 5.874 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.436 -8.763 3.903 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.116 -7.456 5.025 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.085 -8.716 2.638 1.00 0.00 H new ATOM 547 N GLY A 39 -4.170 -10.076 5.809 1.00 0.00 N ATOM 548 CA GLY A 39 -3.042 -10.939 5.510 1.00 0.00 C ATOM 549 C GLY A 39 -1.982 -10.240 4.682 1.00 0.00 C ATOM 550 O GLY A 39 -0.798 -10.275 5.018 1.00 0.00 O ATOM 0 H GLY A 39 -3.947 -9.262 6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.599 -11.289 6.442 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.395 -11.820 4.974 1.00 0.00 H new ATOM 554 N HIS A 40 -2.406 -9.605 3.594 1.00 0.00 N ATOM 555 CA HIS A 40 -1.484 -8.896 2.714 1.00 0.00 C ATOM 556 C HIS A 40 -0.910 -7.664 3.408 1.00 0.00 C ATOM 557 O HIS A 40 -1.363 -7.278 4.484 1.00 0.00 O ATOM 558 CB HIS A 40 -2.193 -8.484 1.423 1.00 0.00 C ATOM 559 CG HIS A 40 -2.939 -9.604 0.766 1.00 0.00 C ATOM 560 ND1 HIS A 40 -4.315 -9.658 0.706 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.492 -10.717 0.137 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.683 -10.756 0.070 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.596 -11.416 -0.286 1.00 0.00 N ATOM 0 H HIS A 40 -3.382 -9.567 3.301 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.663 -9.570 2.470 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.889 -7.674 1.643 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -1.456 -8.090 0.723 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.460 -11.002 -0.005 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.700 -11.062 -0.126 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.579 -12.301 -0.793 1.00 0.00 H new ATOM 571 N ASN A 41 0.091 -7.052 2.783 1.00 0.00 N ATOM 572 CA ASN A 41 0.729 -5.865 3.342 1.00 0.00 C ATOM 573 C ASN A 41 0.534 -4.661 2.425 1.00 0.00 C ATOM 574 O ASN A 41 0.167 -4.808 1.259 1.00 0.00 O ATOM 575 CB ASN A 41 2.222 -6.117 3.560 1.00 0.00 C ATOM 576 CG ASN A 41 2.501 -7.512 4.086 1.00 0.00 C ATOM 577 OD1 ASN A 41 2.162 -7.747 5.348 1.00 0.00 O flip ATOM 578 ND2 ASN A 41 3.016 -8.367 3.366 1.00 0.00 N flip ATOM 0 H ASN A 41 0.478 -7.358 1.890 1.00 0.00 H new ATOM 0 HA ASN A 41 0.260 -5.649 4.302 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.753 -5.973 2.619 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.613 -5.381 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.260 -8.142 2.402 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.199 -9.301 3.734 1.00 0.00 H new ATOM 585 N PHE A 42 0.782 -3.470 2.960 1.00 0.00 N ATOM 586 CA PHE A 42 0.633 -2.240 2.191 1.00 0.00 C ATOM 587 C PHE A 42 1.519 -1.134 2.758 1.00 0.00 C ATOM 588 O PHE A 42 1.964 -1.205 3.904 1.00 0.00 O ATOM 589 CB PHE A 42 -0.828 -1.788 2.189 1.00 0.00 C ATOM 590 CG PHE A 42 -1.730 -2.677 1.382 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.135 -3.907 1.875 1.00 0.00 C ATOM 592 CD2 PHE A 42 -2.172 -2.284 0.129 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.964 -4.728 1.134 1.00 0.00 C ATOM 594 CE2 PHE A 42 -3.001 -3.100 -0.617 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.399 -4.323 -0.113 1.00 0.00 C ATOM 0 H PHE A 42 1.087 -3.331 3.923 1.00 0.00 H new ATOM 0 HA PHE A 42 0.944 -2.442 1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.190 -1.753 3.216 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.885 -0.773 1.796 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.799 -4.228 2.850 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.865 -1.328 -0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.271 -5.685 1.529 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.337 -2.782 -1.593 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.049 -4.961 -0.693 1.00 0.00 H new ATOM 605 N CYS A 43 1.771 -0.113 1.947 1.00 0.00 N ATOM 606 CA CYS A 43 2.604 1.009 2.365 1.00 0.00 C ATOM 607 C CYS A 43 1.777 2.051 3.112 1.00 0.00 C ATOM 608 O CYS A 43 0.666 2.388 2.703 1.00 0.00 O ATOM 609 CB CYS A 43 3.278 1.651 1.151 1.00 0.00 C ATOM 610 SG CYS A 43 2.321 3.007 0.400 1.00 0.00 S ATOM 0 H CYS A 43 1.410 -0.039 0.996 1.00 0.00 H new ATOM 0 HA CYS A 43 3.372 0.629 3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.254 2.032 1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.453 0.883 0.397 1.00 0.00 H new ATOM 0 HG CYS A 43 2.420 2.942 -0.895 1.00 0.00 H new ATOM 615 N LEU A 44 2.327 2.558 4.210 1.00 0.00 N ATOM 616 CA LEU A 44 1.642 3.563 5.016 1.00 0.00 C ATOM 617 C LEU A 44 1.075 4.672 4.135 1.00 0.00 C ATOM 618 O LEU A 44 -0.087 5.056 4.272 1.00 0.00 O ATOM 619 CB LEU A 44 2.600 4.157 6.050 1.00 0.00 C ATOM 620 CG LEU A 44 1.952 4.925 7.202 1.00 0.00 C ATOM 621 CD1 LEU A 44 1.356 3.962 8.217 1.00 0.00 C ATOM 622 CD2 LEU A 44 2.966 5.844 7.867 1.00 0.00 C ATOM 0 H LEU A 44 3.246 2.290 4.563 1.00 0.00 H new ATOM 0 HA LEU A 44 0.816 3.076 5.534 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.197 3.347 6.470 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.289 4.827 5.535 1.00 0.00 H new ATOM 0 HG LEU A 44 1.147 5.538 6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.899 4.527 9.030 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.598 3.346 7.733 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.143 3.322 8.617 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.487 6.383 8.685 1.00 0.00 H new ATOM 0 HD22 LEU A 44 3.793 5.251 8.258 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.345 6.557 7.135 1.00 0.00 H new ATOM 634 N LYS A 45 1.902 5.183 3.230 1.00 0.00 N ATOM 635 CA LYS A 45 1.484 6.246 2.323 1.00 0.00 C ATOM 636 C LYS A 45 0.158 5.899 1.654 1.00 0.00 C ATOM 637 O LYS A 45 -0.612 6.785 1.281 1.00 0.00 O ATOM 638 CB LYS A 45 2.556 6.489 1.259 1.00 0.00 C ATOM 639 CG LYS A 45 3.776 7.226 1.783 1.00 0.00 C ATOM 640 CD LYS A 45 5.026 6.865 0.997 1.00 0.00 C ATOM 641 CE LYS A 45 5.227 7.796 -0.188 1.00 0.00 C ATOM 642 NZ LYS A 45 4.466 7.343 -1.385 1.00 0.00 N ATOM 0 H LYS A 45 2.867 4.878 3.105 1.00 0.00 H new ATOM 0 HA LYS A 45 1.349 7.156 2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.870 5.530 0.846 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.120 7.061 0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.606 8.301 1.724 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.924 6.984 2.835 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.896 6.915 1.652 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.951 5.836 0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.911 8.803 0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.288 7.850 -0.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.025 7.529 -2.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.276 6.323 -1.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.565 7.860 -1.440 1.00 0.00 H new ATOM 656 N CYS A 46 -0.105 4.605 1.506 1.00 0.00 N ATOM 657 CA CYS A 46 -1.338 4.141 0.882 1.00 0.00 C ATOM 658 C CYS A 46 -2.401 3.843 1.936 1.00 0.00 C ATOM 659 O CYS A 46 -3.506 4.385 1.888 1.00 0.00 O ATOM 660 CB CYS A 46 -1.071 2.889 0.044 1.00 0.00 C ATOM 661 SG CYS A 46 -0.648 3.234 -1.694 1.00 0.00 S ATOM 0 H CYS A 46 0.520 3.859 1.810 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.707 4.934 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.257 2.326 0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.954 2.251 0.072 1.00 0.00 H new ATOM 0 HG CYS A 46 0.598 2.928 -1.906 1.00 0.00 H new ATOM 666 N ILE A 47 -2.060 2.979 2.886 1.00 0.00 N ATOM 667 CA ILE A 47 -2.984 2.611 3.951 1.00 0.00 C ATOM 668 C ILE A 47 -3.612 3.847 4.585 1.00 0.00 C ATOM 669 O ILE A 47 -4.810 3.872 4.869 1.00 0.00 O ATOM 670 CB ILE A 47 -2.281 1.786 5.046 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.683 0.511 4.449 1.00 0.00 C ATOM 672 CG2 ILE A 47 -3.257 1.448 6.163 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.782 -0.239 5.406 1.00 0.00 C ATOM 0 H ILE A 47 -1.150 2.521 2.940 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.765 2.003 3.495 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.471 2.382 5.466 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.492 -0.147 4.133 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.115 0.769 3.555 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.746 0.865 6.929 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.640 2.369 6.603 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.086 0.867 5.758 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.394 -1.132 4.916 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.048 0.402 5.703 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.351 -0.529 6.290 1.00 0.00 H new ATOM 685 N THR A 48 -2.796 4.873 4.804 1.00 0.00 N ATOM 686 CA THR A 48 -3.271 6.113 5.404 1.00 0.00 C ATOM 687 C THR A 48 -4.061 6.943 4.399 1.00 0.00 C ATOM 688 O THR A 48 -5.182 7.368 4.676 1.00 0.00 O ATOM 689 CB THR A 48 -2.103 6.959 5.946 1.00 0.00 C ATOM 690 OG1 THR A 48 -1.390 6.225 6.948 1.00 0.00 O ATOM 691 CG2 THR A 48 -2.609 8.268 6.533 1.00 0.00 C ATOM 0 H THR A 48 -1.802 4.869 4.575 1.00 0.00 H new ATOM 0 HA THR A 48 -3.922 5.834 6.232 1.00 0.00 H new ATOM 0 HB THR A 48 -1.433 7.186 5.117 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.648 6.769 7.286 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.766 8.848 6.909 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.125 8.838 5.760 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.298 8.058 7.351 1.00 0.00 H new ATOM 862 N CYS A 60 -9.483 -4.425 0.468 1.00 0.00 N ATOM 863 CA CYS A 60 -8.206 -4.858 -0.085 1.00 0.00 C ATOM 864 C CYS A 60 -8.372 -5.348 -1.520 1.00 0.00 C ATOM 865 O CYS A 60 -9.262 -6.139 -1.833 1.00 0.00 O ATOM 866 CB CYS A 60 -7.602 -5.968 0.778 1.00 0.00 C ATOM 867 SG CYS A 60 -5.990 -6.576 0.187 1.00 0.00 S ATOM 0 HA CYS A 60 -7.532 -4.002 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.488 -5.599 1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.301 -6.803 0.818 1.00 0.00 H new ATOM 0 HG CYS A 60 -5.063 -5.717 0.494 1.00 0.00 H new ATOM 872 N PRO A 61 -7.495 -4.869 -2.415 1.00 0.00 N ATOM 873 CA PRO A 61 -7.523 -5.245 -3.831 1.00 0.00 C ATOM 874 C PRO A 61 -7.107 -6.695 -4.054 1.00 0.00 C ATOM 875 O PRO A 61 -7.682 -7.395 -4.889 1.00 0.00 O ATOM 876 CB PRO A 61 -6.510 -4.294 -4.471 1.00 0.00 C ATOM 877 CG PRO A 61 -5.578 -3.933 -3.366 1.00 0.00 C ATOM 878 CD PRO A 61 -6.408 -3.923 -2.112 1.00 0.00 C ATOM 0 HA PRO A 61 -8.525 -5.169 -4.253 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.981 -4.775 -5.294 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.000 -3.410 -4.880 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.765 -4.655 -3.290 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.124 -2.958 -3.541 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.829 -4.240 -1.245 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.792 -2.927 -1.892 1.00 0.00 H new ATOM 886 N LEU A 62 -6.106 -7.141 -3.303 1.00 0.00 N ATOM 887 CA LEU A 62 -5.613 -8.509 -3.419 1.00 0.00 C ATOM 888 C LEU A 62 -6.666 -9.508 -2.950 1.00 0.00 C ATOM 889 O LEU A 62 -6.934 -10.505 -3.622 1.00 0.00 O ATOM 890 CB LEU A 62 -4.332 -8.681 -2.602 1.00 0.00 C ATOM 891 CG LEU A 62 -3.239 -7.637 -2.839 1.00 0.00 C ATOM 892 CD1 LEU A 62 -2.053 -7.888 -1.921 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.800 -7.648 -4.296 1.00 0.00 C ATOM 0 H LEU A 62 -5.620 -6.575 -2.607 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.396 -8.703 -4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.595 -8.669 -1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.918 -9.666 -2.816 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.647 -6.652 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.286 -7.136 -2.104 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.378 -7.830 -0.882 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.644 -8.879 -2.118 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.022 -6.900 -4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.410 -8.633 -4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.653 -7.419 -4.935 1.00 0.00 H new ATOM 905 N CYS A 63 -7.262 -9.234 -1.795 1.00 0.00 N ATOM 906 CA CYS A 63 -8.287 -10.107 -1.236 1.00 0.00 C ATOM 907 C CYS A 63 -9.417 -10.330 -2.238 1.00 0.00 C ATOM 908 O CYS A 63 -9.938 -11.438 -2.365 1.00 0.00 O ATOM 909 CB CYS A 63 -8.848 -9.509 0.056 1.00 0.00 C ATOM 910 SG CYS A 63 -7.768 -9.729 1.506 1.00 0.00 S ATOM 0 H CYS A 63 -7.052 -8.413 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.826 -11.069 -1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -9.023 -8.444 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.816 -9.965 0.265 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.857 -8.802 1.513 1.00 0.00 H new