USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 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 152:sc= -0.781 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.0183 K(o=0.17,f=-0.87) USER MOD Set 1.3: A 60 CYS SG : rot 77:sc= 2.12 USER MOD Set 1.4: A 63 CYS SG : rot 84:sc= -1.19 USER MOD Set 2.1: A 23 CYS SG : rot 160:sc= 0.441 USER MOD Set 2.2: A 26 CYS SG : rot -49:sc= -0.108 USER MOD Set 2.3: A 43 CYS SG : rot -144:sc= -2.19 USER MOD Set 2.4: A 46 CYS SG : rot 108:sc= -2.09 USER MOD Set 3.1: A 35 THR OG1 : rot -55:sc= 0.764 USER MOD Set 3.2: A 41 ASN : amide:sc= -0.757 K(o=0.0071,f=-7.1!) USER MOD Single : A 31 GLN : amide:sc= -0.445 K(o=-0.44,f=-4.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -129:sc= -1.41! (180deg=-3.61!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 266 N VAL A 21 8.422 -7.291 -0.154 1.00 0.00 N ATOM 267 CA VAL A 21 7.100 -7.162 -0.755 1.00 0.00 C ATOM 268 C VAL A 21 6.911 -5.781 -1.374 1.00 0.00 C ATOM 269 O VAL A 21 7.664 -4.851 -1.084 1.00 0.00 O ATOM 270 CB VAL A 21 5.986 -7.405 0.281 1.00 0.00 C ATOM 271 CG1 VAL A 21 6.139 -8.778 0.917 1.00 0.00 C ATOM 272 CG2 VAL A 21 5.997 -6.313 1.340 1.00 0.00 C ATOM 0 HA VAL A 21 7.031 -7.920 -1.535 1.00 0.00 H new ATOM 0 HB VAL A 21 5.024 -7.374 -0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.343 -8.932 1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.078 -9.545 0.145 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.106 -8.842 1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.204 -6.500 2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.960 -6.310 1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.835 -5.345 0.866 1.00 0.00 H new ATOM 282 N ILE A 22 5.900 -5.656 -2.228 1.00 0.00 N ATOM 283 CA ILE A 22 5.611 -4.388 -2.887 1.00 0.00 C ATOM 284 C ILE A 22 4.148 -3.997 -2.709 1.00 0.00 C ATOM 285 O ILE A 22 3.285 -4.853 -2.510 1.00 0.00 O ATOM 286 CB ILE A 22 5.935 -4.449 -4.391 1.00 0.00 C ATOM 287 CG1 ILE A 22 7.400 -4.836 -4.605 1.00 0.00 C ATOM 288 CG2 ILE A 22 5.632 -3.113 -5.053 1.00 0.00 C ATOM 289 CD1 ILE A 22 8.378 -3.790 -4.117 1.00 0.00 C ATOM 0 H ILE A 22 5.268 -6.416 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 22 6.245 -3.636 -2.417 1.00 0.00 H new ATOM 0 HB ILE A 22 5.307 -5.211 -4.852 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.598 -5.776 -4.090 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.569 -5.013 -5.667 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.866 -3.172 -6.116 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.576 -2.876 -4.927 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.237 -2.333 -4.591 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.397 -4.131 -4.300 1.00 0.00 H new ATOM 0 HD12 ILE A 22 8.207 -2.855 -4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.236 -3.630 -3.048 1.00 0.00 H new ATOM 301 N CYS A 23 3.875 -2.699 -2.782 1.00 0.00 N ATOM 302 CA CYS A 23 2.516 -2.193 -2.631 1.00 0.00 C ATOM 303 C CYS A 23 1.759 -2.262 -3.954 1.00 0.00 C ATOM 304 O CYS A 23 2.135 -1.638 -4.946 1.00 0.00 O ATOM 305 CB CYS A 23 2.541 -0.751 -2.120 1.00 0.00 C ATOM 306 SG CYS A 23 0.949 -0.173 -1.447 1.00 0.00 S ATOM 0 H CYS A 23 4.577 -1.978 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 23 2.000 -2.821 -1.905 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.304 -0.664 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.839 -0.093 -2.936 1.00 0.00 H new ATOM 0 HG CYS A 23 1.152 0.846 -0.666 1.00 0.00 H new ATOM 311 N PRO A 24 0.666 -3.039 -3.970 1.00 0.00 N ATOM 312 CA PRO A 24 -0.168 -3.208 -5.164 1.00 0.00 C ATOM 313 C PRO A 24 -0.942 -1.942 -5.514 1.00 0.00 C ATOM 314 O PRO A 24 -1.685 -1.910 -6.496 1.00 0.00 O ATOM 315 CB PRO A 24 -1.129 -4.332 -4.769 1.00 0.00 C ATOM 316 CG PRO A 24 -1.199 -4.265 -3.282 1.00 0.00 C ATOM 317 CD PRO A 24 0.159 -3.812 -2.823 1.00 0.00 C ATOM 0 HA PRO A 24 0.427 -3.430 -6.050 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.112 -4.189 -5.218 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -0.763 -5.302 -5.105 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.972 -3.568 -2.959 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.449 -5.238 -2.859 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.096 -3.201 -1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.807 -4.657 -2.590 1.00 0.00 H new ATOM 325 N ILE A 25 -0.765 -0.903 -4.706 1.00 0.00 N ATOM 326 CA ILE A 25 -1.446 0.365 -4.932 1.00 0.00 C ATOM 327 C ILE A 25 -0.539 1.356 -5.655 1.00 0.00 C ATOM 328 O ILE A 25 -0.854 1.815 -6.753 1.00 0.00 O ATOM 329 CB ILE A 25 -1.921 0.993 -3.609 1.00 0.00 C ATOM 330 CG1 ILE A 25 -2.879 0.045 -2.883 1.00 0.00 C ATOM 331 CG2 ILE A 25 -2.592 2.334 -3.869 1.00 0.00 C ATOM 332 CD1 ILE A 25 -3.176 0.459 -1.459 1.00 0.00 C ATOM 0 H ILE A 25 -0.155 -0.914 -3.888 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.314 0.149 -5.555 1.00 0.00 H new ATOM 0 HB ILE A 25 -1.052 1.160 -2.972 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.815 -0.009 -3.440 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -2.452 -0.958 -2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.922 2.765 -2.924 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.883 3.009 -4.348 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.453 2.190 -4.522 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.861 -0.258 -1.007 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.249 0.485 -0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -3.633 1.449 -1.456 1.00 0.00 H new ATOM 344 N CYS A 26 0.589 1.680 -5.032 1.00 0.00 N ATOM 345 CA CYS A 26 1.544 2.614 -5.615 1.00 0.00 C ATOM 346 C CYS A 26 2.633 1.871 -6.383 1.00 0.00 C ATOM 347 O CYS A 26 3.297 2.441 -7.250 1.00 0.00 O ATOM 348 CB CYS A 26 2.175 3.479 -4.523 1.00 0.00 C ATOM 349 SG CYS A 26 2.764 2.539 -3.078 1.00 0.00 S ATOM 0 H CYS A 26 0.864 1.309 -4.123 1.00 0.00 H new ATOM 0 HA CYS A 26 1.006 3.256 -6.312 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.012 4.031 -4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.444 4.216 -4.190 1.00 0.00 H new ATOM 0 HG CYS A 26 1.826 1.736 -2.671 1.00 0.00 H new ATOM 354 N LEU A 27 2.810 0.594 -6.060 1.00 0.00 N ATOM 355 CA LEU A 27 3.818 -0.229 -6.720 1.00 0.00 C ATOM 356 C LEU A 27 5.223 0.280 -6.412 1.00 0.00 C ATOM 357 O LEU A 27 6.069 0.374 -7.301 1.00 0.00 O ATOM 358 CB LEU A 27 3.587 -0.239 -8.232 1.00 0.00 C ATOM 359 CG LEU A 27 2.218 -0.735 -8.698 1.00 0.00 C ATOM 360 CD1 LEU A 27 2.058 -0.528 -10.196 1.00 0.00 C ATOM 361 CD2 LEU A 27 2.030 -2.201 -8.337 1.00 0.00 C ATOM 0 H LEU A 27 2.269 0.107 -5.346 1.00 0.00 H new ATOM 0 HA LEU A 27 3.728 -1.246 -6.338 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.732 0.774 -8.608 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.353 -0.863 -8.692 1.00 0.00 H new ATOM 0 HG LEU A 27 1.449 -0.155 -8.187 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.078 -0.887 -10.510 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.148 0.533 -10.428 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.834 -1.082 -10.725 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.050 -2.537 -8.676 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.805 -2.797 -8.820 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.100 -2.321 -7.256 1.00 0.00 H new ATOM 373 N ASP A 28 5.464 0.605 -5.147 1.00 0.00 N ATOM 374 CA ASP A 28 6.768 1.101 -4.720 1.00 0.00 C ATOM 375 C ASP A 28 7.271 0.331 -3.503 1.00 0.00 C ATOM 376 O ASP A 28 6.502 -0.357 -2.831 1.00 0.00 O ATOM 377 CB ASP A 28 6.689 2.594 -4.397 1.00 0.00 C ATOM 378 CG ASP A 28 8.033 3.285 -4.519 1.00 0.00 C ATOM 379 OD1 ASP A 28 8.519 3.441 -5.659 1.00 0.00 O ATOM 380 OD2 ASP A 28 8.598 3.669 -3.474 1.00 0.00 O ATOM 0 H ASP A 28 4.774 0.534 -4.399 1.00 0.00 H new ATOM 0 HA ASP A 28 7.472 0.951 -5.539 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.976 3.071 -5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.308 2.724 -3.384 1.00 0.00 H new ATOM 385 N ILE A 29 8.565 0.451 -3.227 1.00 0.00 N ATOM 386 CA ILE A 29 9.169 -0.234 -2.091 1.00 0.00 C ATOM 387 C ILE A 29 8.456 0.122 -0.791 1.00 0.00 C ATOM 388 O ILE A 29 8.436 1.282 -0.378 1.00 0.00 O ATOM 389 CB ILE A 29 10.664 0.113 -1.955 1.00 0.00 C ATOM 390 CG1 ILE A 29 11.418 -0.277 -3.227 1.00 0.00 C ATOM 391 CG2 ILE A 29 11.261 -0.586 -0.743 1.00 0.00 C ATOM 392 CD1 ILE A 29 12.825 0.275 -3.289 1.00 0.00 C ATOM 0 H ILE A 29 9.215 1.016 -3.774 1.00 0.00 H new ATOM 0 HA ILE A 29 9.067 -1.303 -2.277 1.00 0.00 H new ATOM 0 HB ILE A 29 10.761 1.189 -1.814 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.460 -1.364 -3.296 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.859 0.076 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.318 -0.331 -0.660 1.00 0.00 H new ATOM 0 HG22 ILE A 29 10.738 -0.263 0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.156 -1.665 -0.857 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.299 -0.042 -4.218 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.791 1.364 -3.252 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.400 -0.099 -2.442 1.00 0.00 H new ATOM 404 N LEU A 30 7.872 -0.884 -0.149 1.00 0.00 N ATOM 405 CA LEU A 30 7.158 -0.679 1.107 1.00 0.00 C ATOM 406 C LEU A 30 8.052 0.007 2.135 1.00 0.00 C ATOM 407 O LEU A 30 8.907 -0.630 2.750 1.00 0.00 O ATOM 408 CB LEU A 30 6.659 -2.016 1.657 1.00 0.00 C ATOM 409 CG LEU A 30 5.212 -2.381 1.324 1.00 0.00 C ATOM 410 CD1 LEU A 30 5.152 -3.220 0.057 1.00 0.00 C ATOM 411 CD2 LEU A 30 4.568 -3.121 2.487 1.00 0.00 C ATOM 0 H LEU A 30 7.879 -1.850 -0.477 1.00 0.00 H new ATOM 0 HA LEU A 30 6.302 -0.034 0.910 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.308 -2.806 1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.769 -2.004 2.741 1.00 0.00 H new ATOM 0 HG LEU A 30 4.655 -1.460 1.152 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.115 -3.471 -0.165 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.574 -2.655 -0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.724 -4.137 0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.538 -3.373 2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.126 -4.035 2.690 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.578 -2.486 3.373 1.00 0.00 H new ATOM 423 N GLN A 31 7.846 1.307 2.318 1.00 0.00 N ATOM 424 CA GLN A 31 8.633 2.077 3.274 1.00 0.00 C ATOM 425 C GLN A 31 8.363 1.613 4.701 1.00 0.00 C ATOM 426 O GLN A 31 9.173 1.834 5.601 1.00 0.00 O ATOM 427 CB GLN A 31 8.317 3.568 3.142 1.00 0.00 C ATOM 428 CG GLN A 31 8.609 4.132 1.761 1.00 0.00 C ATOM 429 CD GLN A 31 10.089 4.368 1.528 1.00 0.00 C ATOM 430 OE1 GLN A 31 10.933 3.610 2.005 1.00 0.00 O ATOM 431 NE2 GLN A 31 10.411 5.424 0.790 1.00 0.00 N ATOM 0 H GLN A 31 7.142 1.849 1.817 1.00 0.00 H new ATOM 0 HA GLN A 31 9.688 1.915 3.052 1.00 0.00 H new ATOM 0 HB2 GLN A 31 7.265 3.730 3.376 1.00 0.00 H new ATOM 0 HB3 GLN A 31 8.897 4.121 3.881 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.231 3.444 1.004 1.00 0.00 H new ATOM 0 HG3 GLN A 31 8.071 5.071 1.635 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.678 6.026 0.414 1.00 0.00 H new ATOM 0 HE22 GLN A 31 11.391 5.633 0.599 1.00 0.00 H new ATOM 440 N LYS A 32 7.219 0.968 4.902 1.00 0.00 N ATOM 441 CA LYS A 32 6.841 0.470 6.219 1.00 0.00 C ATOM 442 C LYS A 32 5.838 -0.673 6.102 1.00 0.00 C ATOM 443 O LYS A 32 4.647 -0.464 5.870 1.00 0.00 O ATOM 444 CB LYS A 32 6.246 1.601 7.062 1.00 0.00 C ATOM 445 CG LYS A 32 7.285 2.389 7.841 1.00 0.00 C ATOM 446 CD LYS A 32 6.682 3.038 9.076 1.00 0.00 C ATOM 447 CE LYS A 32 7.699 3.903 9.804 1.00 0.00 C ATOM 448 NZ LYS A 32 7.049 4.825 10.776 1.00 0.00 N ATOM 0 H LYS A 32 6.537 0.778 4.168 1.00 0.00 H new ATOM 0 HA LYS A 32 7.739 0.093 6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.700 2.282 6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.522 1.181 7.760 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.098 1.727 8.137 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.717 3.157 7.199 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.826 3.647 8.787 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.311 2.266 9.750 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.409 3.264 10.329 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.268 4.483 9.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.776 5.397 11.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.390 5.452 10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.527 4.271 11.484 1.00 0.00 H new ATOM 462 N PRO A 33 6.327 -1.910 6.268 1.00 0.00 N ATOM 463 CA PRO A 33 5.489 -3.110 6.187 1.00 0.00 C ATOM 464 C PRO A 33 4.528 -3.227 7.365 1.00 0.00 C ATOM 465 O PRO A 33 4.942 -3.180 8.524 1.00 0.00 O ATOM 466 CB PRO A 33 6.506 -4.255 6.210 1.00 0.00 C ATOM 467 CG PRO A 33 7.694 -3.692 6.911 1.00 0.00 C ATOM 468 CD PRO A 33 7.736 -2.233 6.547 1.00 0.00 C ATOM 0 HA PRO A 33 4.853 -3.104 5.302 1.00 0.00 H new ATOM 0 HB2 PRO A 33 6.111 -5.125 6.736 1.00 0.00 H new ATOM 0 HB3 PRO A 33 6.759 -4.580 5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 33 7.609 -3.823 7.990 1.00 0.00 H new ATOM 0 HG3 PRO A 33 8.607 -4.199 6.599 1.00 0.00 H new ATOM 0 HD2 PRO A 33 8.133 -1.627 7.361 1.00 0.00 H new ATOM 0 HD3 PRO A 33 8.369 -2.054 5.678 1.00 0.00 H new ATOM 476 N VAL A 34 3.243 -3.379 7.062 1.00 0.00 N ATOM 477 CA VAL A 34 2.223 -3.504 8.096 1.00 0.00 C ATOM 478 C VAL A 34 1.209 -4.585 7.740 1.00 0.00 C ATOM 479 O VAL A 34 0.317 -4.370 6.919 1.00 0.00 O ATOM 480 CB VAL A 34 1.482 -2.172 8.317 1.00 0.00 C ATOM 481 CG1 VAL A 34 0.409 -2.329 9.384 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.463 -1.073 8.694 1.00 0.00 C ATOM 0 H VAL A 34 2.883 -3.419 6.108 1.00 0.00 H new ATOM 0 HA VAL A 34 2.737 -3.782 9.016 1.00 0.00 H new ATOM 0 HB VAL A 34 0.995 -1.888 7.384 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.104 -1.378 9.527 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.310 -3.085 9.069 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.871 -2.636 10.322 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.922 -0.139 8.846 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.980 -1.347 9.613 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.191 -0.944 7.893 1.00 0.00 H new ATOM 492 N THR A 35 1.350 -5.750 8.365 1.00 0.00 N ATOM 493 CA THR A 35 0.447 -6.866 8.114 1.00 0.00 C ATOM 494 C THR A 35 -0.940 -6.589 8.682 1.00 0.00 C ATOM 495 O THR A 35 -1.104 -6.420 9.890 1.00 0.00 O ATOM 496 CB THR A 35 0.987 -8.174 8.723 1.00 0.00 C ATOM 497 OG1 THR A 35 2.384 -8.307 8.438 1.00 0.00 O ATOM 498 CG2 THR A 35 0.235 -9.377 8.175 1.00 0.00 C ATOM 0 H THR A 35 2.081 -5.945 9.049 1.00 0.00 H new ATOM 0 HA THR A 35 0.378 -6.979 7.032 1.00 0.00 H new ATOM 0 HB THR A 35 0.839 -8.135 9.802 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.528 -8.246 7.471 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.634 -10.289 8.619 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.823 -9.287 8.420 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.355 -9.419 7.092 1.00 0.00 H new ATOM 506 N ILE A 36 -1.936 -6.545 7.803 1.00 0.00 N ATOM 507 CA ILE A 36 -3.310 -6.290 8.219 1.00 0.00 C ATOM 508 C ILE A 36 -4.056 -7.594 8.479 1.00 0.00 C ATOM 509 O ILE A 36 -3.664 -8.654 7.991 1.00 0.00 O ATOM 510 CB ILE A 36 -4.076 -5.476 7.160 1.00 0.00 C ATOM 511 CG1 ILE A 36 -3.413 -5.628 5.790 1.00 0.00 C ATOM 512 CG2 ILE A 36 -4.141 -4.010 7.564 1.00 0.00 C ATOM 513 CD1 ILE A 36 -4.113 -4.859 4.691 1.00 0.00 C ATOM 0 H ILE A 36 -1.817 -6.682 6.799 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.259 -5.713 9.142 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.094 -5.860 7.094 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.379 -5.290 5.856 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.387 -6.685 5.523 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.685 -3.447 6.806 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.654 -3.919 8.521 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -3.130 -3.612 7.655 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.588 -5.013 3.748 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.140 -5.212 4.597 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.116 -3.797 4.935 1.00 0.00 H new ATOM 525 N ASP A 37 -5.135 -7.508 9.249 1.00 0.00 N ATOM 526 CA ASP A 37 -5.939 -8.681 9.573 1.00 0.00 C ATOM 527 C ASP A 37 -6.332 -9.437 8.307 1.00 0.00 C ATOM 528 O ASP A 37 -6.746 -10.595 8.365 1.00 0.00 O ATOM 529 CB ASP A 37 -7.193 -8.269 10.345 1.00 0.00 C ATOM 530 CG ASP A 37 -7.871 -9.446 11.019 1.00 0.00 C ATOM 531 OD1 ASP A 37 -8.110 -10.463 10.335 1.00 0.00 O ATOM 532 OD2 ASP A 37 -8.164 -9.349 12.229 1.00 0.00 O ATOM 0 H ASP A 37 -5.473 -6.638 9.661 1.00 0.00 H new ATOM 0 HA ASP A 37 -5.338 -9.342 10.198 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.925 -7.528 11.098 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.896 -7.791 9.662 1.00 0.00 H new ATOM 537 N CYS A 38 -6.200 -8.773 7.163 1.00 0.00 N ATOM 538 CA CYS A 38 -6.542 -9.380 5.882 1.00 0.00 C ATOM 539 C CYS A 38 -5.535 -10.464 5.508 1.00 0.00 C ATOM 540 O CYS A 38 -5.880 -11.446 4.852 1.00 0.00 O ATOM 541 CB CYS A 38 -6.591 -8.314 4.786 1.00 0.00 C ATOM 542 SG CYS A 38 -4.995 -8.029 3.954 1.00 0.00 S ATOM 0 H CYS A 38 -5.858 -7.814 7.097 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.526 -9.840 5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.330 -8.608 4.041 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.934 -7.376 5.222 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.206 -7.615 2.740 1.00 0.00 H new ATOM 547 N GLY A 39 -4.289 -10.278 5.931 1.00 0.00 N ATOM 548 CA GLY A 39 -3.251 -11.248 5.632 1.00 0.00 C ATOM 549 C GLY A 39 -2.065 -10.627 4.922 1.00 0.00 C ATOM 550 O GLY A 39 -0.918 -10.825 5.324 1.00 0.00 O ATOM 0 H GLY A 39 -3.979 -9.473 6.475 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.914 -11.712 6.559 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.667 -12.042 5.011 1.00 0.00 H new ATOM 554 N HIS A 40 -2.339 -9.874 3.861 1.00 0.00 N ATOM 555 CA HIS A 40 -1.285 -9.222 3.092 1.00 0.00 C ATOM 556 C HIS A 40 -0.800 -7.959 3.797 1.00 0.00 C ATOM 557 O HIS A 40 -1.325 -7.580 4.843 1.00 0.00 O ATOM 558 CB HIS A 40 -1.785 -8.878 1.689 1.00 0.00 C ATOM 559 CG HIS A 40 -2.617 -9.958 1.069 1.00 0.00 C ATOM 560 ND1 HIS A 40 -3.991 -9.887 0.969 1.00 0.00 N ATOM 561 CD2 HIS A 40 -2.262 -11.140 0.512 1.00 0.00 C ATOM 562 CE1 HIS A 40 -4.445 -10.978 0.380 1.00 0.00 C ATOM 563 NE2 HIS A 40 -3.416 -11.755 0.092 1.00 0.00 N ATOM 0 H HIS A 40 -3.282 -9.700 3.514 1.00 0.00 H new ATOM 0 HA HIS A 40 -0.448 -9.915 3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -2.371 -7.960 1.736 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -0.928 -8.676 1.046 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -4.567 -9.112 1.299 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.258 -11.527 0.416 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -5.481 -11.198 0.169 1.00 0.00 H new ATOM 571 N ASN A 41 0.205 -7.312 3.216 1.00 0.00 N ATOM 572 CA ASN A 41 0.761 -6.091 3.789 1.00 0.00 C ATOM 573 C ASN A 41 0.596 -4.916 2.830 1.00 0.00 C ATOM 574 O ASN A 41 0.200 -5.092 1.678 1.00 0.00 O ATOM 575 CB ASN A 41 2.241 -6.288 4.123 1.00 0.00 C ATOM 576 CG ASN A 41 2.509 -7.618 4.800 1.00 0.00 C ATOM 577 OD1 ASN A 41 1.788 -8.019 5.714 1.00 0.00 O ATOM 578 ND2 ASN A 41 3.550 -8.310 4.353 1.00 0.00 N ATOM 0 H ASN A 41 0.651 -7.612 2.349 1.00 0.00 H new ATOM 0 HA ASN A 41 0.215 -5.868 4.706 1.00 0.00 H new ATOM 0 HB2 ASN A 41 2.829 -6.225 3.207 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.575 -5.479 4.773 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.779 -9.212 4.769 1.00 0.00 H new ATOM 0 HD22 ASN A 41 4.120 -7.939 3.593 1.00 0.00 H new ATOM 585 N PHE A 42 0.904 -3.717 3.314 1.00 0.00 N ATOM 586 CA PHE A 42 0.791 -2.512 2.500 1.00 0.00 C ATOM 587 C PHE A 42 1.696 -1.407 3.036 1.00 0.00 C ATOM 588 O PHE A 42 2.170 -1.472 4.171 1.00 0.00 O ATOM 589 CB PHE A 42 -0.661 -2.028 2.468 1.00 0.00 C ATOM 590 CG PHE A 42 -1.574 -2.923 1.680 1.00 0.00 C ATOM 591 CD1 PHE A 42 -2.072 -4.090 2.237 1.00 0.00 C ATOM 592 CD2 PHE A 42 -1.934 -2.598 0.382 1.00 0.00 C ATOM 593 CE1 PHE A 42 -2.912 -4.916 1.514 1.00 0.00 C ATOM 594 CE2 PHE A 42 -2.774 -3.419 -0.346 1.00 0.00 C ATOM 595 CZ PHE A 42 -3.264 -4.579 0.221 1.00 0.00 C ATOM 0 H PHE A 42 1.234 -3.554 4.265 1.00 0.00 H new ATOM 0 HA PHE A 42 1.108 -2.757 1.486 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -1.033 -1.952 3.490 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -0.692 -1.025 2.042 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.801 -4.357 3.248 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.553 -1.692 -0.066 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.293 -5.823 1.959 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -3.047 -3.154 -1.357 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.921 -5.222 -0.345 1.00 0.00 H new ATOM 605 N CYS A 43 1.931 -0.391 2.212 1.00 0.00 N ATOM 606 CA CYS A 43 2.779 0.729 2.601 1.00 0.00 C ATOM 607 C CYS A 43 1.984 1.765 3.389 1.00 0.00 C ATOM 608 O CYS A 43 0.869 2.128 3.011 1.00 0.00 O ATOM 609 CB CYS A 43 3.399 1.379 1.362 1.00 0.00 C ATOM 610 SG CYS A 43 2.396 2.721 0.646 1.00 0.00 S ATOM 0 H CYS A 43 1.546 -0.321 1.270 1.00 0.00 H new ATOM 0 HA CYS A 43 3.575 0.346 3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.380 1.774 1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.556 0.613 0.603 1.00 0.00 H new ATOM 0 HG CYS A 43 2.497 2.694 -0.650 1.00 0.00 H new ATOM 615 N LEU A 44 2.565 2.239 4.486 1.00 0.00 N ATOM 616 CA LEU A 44 1.911 3.234 5.329 1.00 0.00 C ATOM 617 C LEU A 44 1.319 4.358 4.485 1.00 0.00 C ATOM 618 O LEU A 44 0.160 4.737 4.661 1.00 0.00 O ATOM 619 CB LEU A 44 2.907 3.810 6.338 1.00 0.00 C ATOM 620 CG LEU A 44 2.303 4.574 7.516 1.00 0.00 C ATOM 621 CD1 LEU A 44 3.285 4.631 8.676 1.00 0.00 C ATOM 622 CD2 LEU A 44 1.896 5.977 7.089 1.00 0.00 C ATOM 0 H LEU A 44 3.487 1.950 4.812 1.00 0.00 H new ATOM 0 HA LEU A 44 1.100 2.742 5.867 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.509 2.991 6.732 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.586 4.478 5.807 1.00 0.00 H new ATOM 0 HG LEU A 44 1.411 4.044 7.849 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.837 5.179 9.505 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.526 3.618 8.998 1.00 0.00 H new ATOM 0 HD13 LEU A 44 4.196 5.137 8.357 1.00 0.00 H new ATOM 0 HD21 LEU A 44 1.468 6.507 7.940 1.00 0.00 H new ATOM 0 HD22 LEU A 44 2.772 6.516 6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.156 5.914 6.291 1.00 0.00 H new ATOM 634 N LYS A 45 2.119 4.886 3.565 1.00 0.00 N ATOM 635 CA LYS A 45 1.674 5.964 2.690 1.00 0.00 C ATOM 636 C LYS A 45 0.319 5.637 2.071 1.00 0.00 C ATOM 637 O LYS A 45 -0.470 6.533 1.771 1.00 0.00 O ATOM 638 CB LYS A 45 2.705 6.211 1.586 1.00 0.00 C ATOM 639 CG LYS A 45 4.023 6.767 2.098 1.00 0.00 C ATOM 640 CD LYS A 45 4.792 7.480 0.999 1.00 0.00 C ATOM 641 CE LYS A 45 4.153 8.815 0.647 1.00 0.00 C ATOM 642 NZ LYS A 45 3.103 8.669 -0.399 1.00 0.00 N ATOM 0 H LYS A 45 3.080 4.584 3.406 1.00 0.00 H new ATOM 0 HA LYS A 45 1.571 6.868 3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.895 5.275 1.061 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.286 6.905 0.858 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.833 7.459 2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.630 5.956 2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.821 7.641 1.320 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.830 6.848 0.111 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.715 9.255 1.543 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.921 9.504 0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.278 9.351 -1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.128 7.703 -0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.168 8.851 0.019 1.00 0.00 H new ATOM 656 N CYS A 46 0.055 4.348 1.883 1.00 0.00 N ATOM 657 CA CYS A 46 -1.205 3.903 1.300 1.00 0.00 C ATOM 658 C CYS A 46 -2.212 3.546 2.390 1.00 0.00 C ATOM 659 O CYS A 46 -3.420 3.708 2.210 1.00 0.00 O ATOM 660 CB CYS A 46 -0.972 2.695 0.391 1.00 0.00 C ATOM 661 SG CYS A 46 -0.633 3.126 -1.346 1.00 0.00 S ATOM 0 H CYS A 46 0.697 3.594 2.126 1.00 0.00 H new ATOM 0 HA CYS A 46 -1.612 4.722 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.134 2.117 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.850 2.050 0.429 1.00 0.00 H new ATOM 0 HG CYS A 46 0.622 2.911 -1.609 1.00 0.00 H new ATOM 666 N ILE A 47 -1.707 3.061 3.519 1.00 0.00 N ATOM 667 CA ILE A 47 -2.561 2.683 4.637 1.00 0.00 C ATOM 668 C ILE A 47 -3.094 3.914 5.362 1.00 0.00 C ATOM 669 O ILE A 47 -4.056 3.830 6.127 1.00 0.00 O ATOM 670 CB ILE A 47 -1.809 1.793 5.645 1.00 0.00 C ATOM 671 CG1 ILE A 47 -1.421 0.464 4.994 1.00 0.00 C ATOM 672 CG2 ILE A 47 -2.664 1.554 6.881 1.00 0.00 C ATOM 673 CD1 ILE A 47 -0.494 -0.377 5.844 1.00 0.00 C ATOM 0 H ILE A 47 -0.710 2.921 3.683 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.396 2.120 4.220 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.897 2.306 5.951 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -2.326 -0.106 4.784 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -0.941 0.664 4.036 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.119 0.924 7.584 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.895 2.509 7.354 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.591 1.058 6.592 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.261 -1.304 5.320 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.427 0.174 6.033 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.979 -0.608 6.792 1.00 0.00 H new ATOM 685 N THR A 48 -2.464 5.058 5.116 1.00 0.00 N ATOM 686 CA THR A 48 -2.875 6.308 5.744 1.00 0.00 C ATOM 687 C THR A 48 -3.938 7.017 4.913 1.00 0.00 C ATOM 688 O THR A 48 -4.900 7.561 5.455 1.00 0.00 O ATOM 689 CB THR A 48 -1.678 7.256 5.944 1.00 0.00 C ATOM 690 OG1 THR A 48 -2.104 8.449 6.611 1.00 0.00 O ATOM 691 CG2 THR A 48 -1.043 7.615 4.608 1.00 0.00 C ATOM 0 H THR A 48 -1.667 5.145 4.486 1.00 0.00 H new ATOM 0 HA THR A 48 -3.291 6.051 6.718 1.00 0.00 H new ATOM 0 HB THR A 48 -0.935 6.744 6.556 1.00 0.00 H new ATOM 0 HG1 THR A 48 -1.337 9.046 6.736 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.200 8.285 4.774 1.00 0.00 H new ATOM 0 HG22 THR A 48 -0.693 6.707 4.116 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.780 8.110 3.976 1.00 0.00 H new ATOM 862 N CYS A 60 -8.897 -4.217 0.902 1.00 0.00 N ATOM 863 CA CYS A 60 -7.731 -4.845 0.293 1.00 0.00 C ATOM 864 C CYS A 60 -8.045 -5.317 -1.124 1.00 0.00 C ATOM 865 O CYS A 60 -8.966 -6.101 -1.354 1.00 0.00 O ATOM 866 CB CYS A 60 -7.259 -6.026 1.143 1.00 0.00 C ATOM 867 SG CYS A 60 -5.761 -6.847 0.509 1.00 0.00 S ATOM 0 HA CYS A 60 -6.935 -4.102 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.067 -5.676 2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -8.063 -6.759 1.206 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.718 -6.121 0.785 1.00 0.00 H new ATOM 872 N PRO A 61 -7.262 -4.829 -2.098 1.00 0.00 N ATOM 873 CA PRO A 61 -7.436 -5.187 -3.508 1.00 0.00 C ATOM 874 C PRO A 61 -7.051 -6.635 -3.790 1.00 0.00 C ATOM 875 O PRO A 61 -7.643 -7.290 -4.649 1.00 0.00 O ATOM 876 CB PRO A 61 -6.489 -4.230 -4.237 1.00 0.00 C ATOM 877 CG PRO A 61 -5.448 -3.886 -3.228 1.00 0.00 C ATOM 878 CD PRO A 61 -6.145 -3.890 -1.896 1.00 0.00 C ATOM 0 HA PRO A 61 -8.476 -5.103 -3.824 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.048 -4.702 -5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.015 -3.340 -4.583 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -4.634 -4.611 -3.245 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.010 -2.910 -3.436 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -5.482 -4.220 -1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.500 -2.896 -1.625 1.00 0.00 H new ATOM 886 N LEU A 62 -6.057 -7.131 -3.062 1.00 0.00 N ATOM 887 CA LEU A 62 -5.593 -8.503 -3.234 1.00 0.00 C ATOM 888 C LEU A 62 -6.631 -9.497 -2.722 1.00 0.00 C ATOM 889 O LEU A 62 -6.925 -10.497 -3.378 1.00 0.00 O ATOM 890 CB LEU A 62 -4.267 -8.710 -2.499 1.00 0.00 C ATOM 891 CG LEU A 62 -3.169 -7.689 -2.796 1.00 0.00 C ATOM 892 CD1 LEU A 62 -1.956 -7.936 -1.912 1.00 0.00 C ATOM 893 CD2 LEU A 62 -2.778 -7.738 -4.266 1.00 0.00 C ATOM 0 H LEU A 62 -5.557 -6.603 -2.347 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.443 -8.679 -4.299 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.464 -8.701 -1.427 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.889 -9.702 -2.745 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.557 -6.694 -2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.185 -7.199 -2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.245 -7.849 -0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.567 -8.937 -2.099 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.995 -7.004 -4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.410 -8.734 -4.512 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.648 -7.510 -4.882 1.00 0.00 H new ATOM 905 N CYS A 63 -7.186 -9.214 -1.548 1.00 0.00 N ATOM 906 CA CYS A 63 -8.193 -10.081 -0.949 1.00 0.00 C ATOM 907 C CYS A 63 -9.394 -10.241 -1.876 1.00 0.00 C ATOM 908 O CYS A 63 -10.132 -11.222 -1.788 1.00 0.00 O ATOM 909 CB CYS A 63 -8.647 -9.514 0.398 1.00 0.00 C ATOM 910 SG CYS A 63 -7.526 -9.898 1.782 1.00 0.00 S ATOM 0 H CYS A 63 -6.955 -8.390 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 63 -7.745 -11.062 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -8.742 -8.432 0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -9.639 -9.904 0.629 1.00 0.00 H new ATOM 0 HG CYS A 63 -6.557 -9.032 1.808 1.00 0.00 H new