USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 217 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 49 HIS : no HE2:sc= 0.966 K(o=2.1,f=-4.5) USER MOD Set 1.2: A 58 SER OG : rot 150:sc= 1.15 USER MOD Single : A 45 GLN : amide:sc= 1.02 K(o=1,f=-0.028) USER MOD Single : A 46 HIS : no HD1:sc= 0.292 K(o=0.29,f=-6.6!) USER MOD Single : A 48 CYS SG : rot -26:sc= 1.08 USER MOD Single : A 50 ASN : amide:sc= -0.254 K(o=-0.25,f=-0.93) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 1.62 K(o=1.6,f=-0.26) USER MOD Single : A 70 HIS : no HD1:sc= -0.078 X(o=-0.078,f=-0.16) USER MOD Single : A 71 SER OG : rot 89:sc= 1.24 USER MOD Single : A 73 GLN : amide:sc= 0.987 K(o=0.99,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 0.145 -0.075 -2.139 1.00 0.00 N ATOM 298 CA CYS A 44 0.549 -1.281 -1.428 1.00 0.00 C ATOM 299 C CYS A 44 0.211 -2.457 -2.338 1.00 0.00 C ATOM 300 O CYS A 44 -0.533 -2.298 -3.306 1.00 0.00 O ATOM 301 CB CYS A 44 -0.129 -1.469 -0.066 1.00 0.00 C ATOM 302 SG CYS A 44 -1.928 -1.526 -0.098 1.00 0.00 S ATOM 0 HA CYS A 44 1.614 -1.206 -1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.239 -2.394 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.180 -0.655 0.590 1.00 0.00 H new ATOM 307 N GLN A 45 0.781 -3.622 -2.040 1.00 0.00 N ATOM 308 CA GLN A 45 0.634 -4.832 -2.827 1.00 0.00 C ATOM 309 C GLN A 45 -0.777 -5.426 -2.802 1.00 0.00 C ATOM 310 O GLN A 45 -1.280 -5.839 -3.843 1.00 0.00 O ATOM 311 CB GLN A 45 1.647 -5.852 -2.290 1.00 0.00 C ATOM 312 CG GLN A 45 2.885 -6.004 -3.170 1.00 0.00 C ATOM 313 CD GLN A 45 3.597 -4.705 -3.547 1.00 0.00 C ATOM 314 OE1 GLN A 45 3.919 -4.492 -4.710 1.00 0.00 O ATOM 315 NE2 GLN A 45 3.863 -3.824 -2.591 1.00 0.00 N ATOM 0 H GLN A 45 1.374 -3.748 -1.220 1.00 0.00 H new ATOM 0 HA GLN A 45 0.818 -4.581 -3.872 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.957 -5.551 -1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.158 -6.821 -2.194 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.596 -6.650 -2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.595 -6.517 -4.087 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.588 -4.018 -1.628 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.343 -2.953 -2.819 1.00 0.00 H new ATOM 324 N HIS A 46 -1.377 -5.542 -1.614 1.00 0.00 N ATOM 325 CA HIS A 46 -2.634 -6.262 -1.429 1.00 0.00 C ATOM 326 C HIS A 46 -3.855 -5.372 -1.223 1.00 0.00 C ATOM 327 O HIS A 46 -4.506 -4.984 -2.191 1.00 0.00 O ATOM 328 CB HIS A 46 -2.477 -7.246 -0.263 1.00 0.00 C ATOM 329 CG HIS A 46 -1.677 -8.499 -0.523 1.00 0.00 C ATOM 330 ND1 HIS A 46 -1.806 -9.603 0.325 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.775 -8.806 -1.510 1.00 0.00 C ATOM 332 CE1 HIS A 46 -0.960 -10.511 -0.168 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.308 -10.079 -1.256 1.00 0.00 N ATOM 0 H HIS A 46 -1.003 -5.138 -0.755 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.831 -6.790 -2.362 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.013 -6.715 0.568 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.473 -7.543 0.065 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.485 -8.170 -2.333 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -0.816 -11.490 0.265 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.394 -10.590 -1.791 1.00 0.00 H new ATOM 341 N LEU A 47 -4.205 -5.108 0.037 1.00 0.00 N ATOM 342 CA LEU A 47 -5.465 -4.495 0.409 1.00 0.00 C ATOM 343 C LEU A 47 -5.255 -3.077 0.913 1.00 0.00 C ATOM 344 O LEU A 47 -4.308 -2.847 1.658 1.00 0.00 O ATOM 345 CB LEU A 47 -6.080 -5.366 1.520 1.00 0.00 C ATOM 346 CG LEU A 47 -7.449 -5.928 1.135 1.00 0.00 C ATOM 347 CD1 LEU A 47 -7.872 -6.965 2.182 1.00 0.00 C ATOM 348 CD2 LEU A 47 -8.467 -4.788 1.061 1.00 0.00 C ATOM 0 H LEU A 47 -3.606 -5.321 0.835 1.00 0.00 H new ATOM 0 HA LEU A 47 -6.125 -4.435 -0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -5.404 -6.190 1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.177 -4.773 2.430 1.00 0.00 H new ATOM 0 HG LEU A 47 -7.398 -6.409 0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.848 -7.372 1.917 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -7.139 -7.771 2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.931 -6.490 3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -9.443 -5.189 0.787 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.536 -4.298 2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -8.148 -4.064 0.311 1.00 0.00 H new ATOM 360 N CYS A 48 -6.147 -2.153 0.541 1.00 0.00 N ATOM 361 CA CYS A 48 -6.166 -0.775 1.017 1.00 0.00 C ATOM 362 C CYS A 48 -7.456 -0.586 1.820 1.00 0.00 C ATOM 363 O CYS A 48 -8.422 -1.309 1.586 1.00 0.00 O ATOM 364 CB CYS A 48 -6.148 0.236 -0.136 1.00 0.00 C ATOM 365 SG CYS A 48 -4.821 0.162 -1.365 1.00 0.00 S ATOM 0 H CYS A 48 -6.897 -2.355 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.276 -0.598 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.093 0.140 -0.670 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.131 1.233 0.304 1.00 0.00 H new ATOM 0 HG CYS A 48 -3.766 -0.380 -0.833 1.00 0.00 H new ATOM 370 N HIS A 49 -7.502 0.396 2.726 1.00 0.00 N ATOM 371 CA HIS A 49 -8.684 0.745 3.513 1.00 0.00 C ATOM 372 C HIS A 49 -8.710 2.262 3.677 1.00 0.00 C ATOM 373 O HIS A 49 -7.756 2.818 4.217 1.00 0.00 O ATOM 374 CB HIS A 49 -8.608 0.137 4.910 1.00 0.00 C ATOM 375 CG HIS A 49 -8.465 -1.354 4.985 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.570 -2.202 5.042 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.327 -2.091 5.163 1.00 0.00 C ATOM 378 CE1 HIS A 49 -9.056 -3.412 5.284 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.721 -3.383 5.419 1.00 0.00 N ATOM 0 H HIS A 49 -6.696 0.984 2.936 1.00 0.00 H new ATOM 0 HA HIS A 49 -9.570 0.369 3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -7.764 0.587 5.432 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -9.508 0.421 5.455 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.553 -1.954 4.925 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.311 -1.727 5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -9.648 -4.312 5.362 1.00 0.00 H new ATOM 387 N ASN A 50 -9.767 2.943 3.223 1.00 0.00 N ATOM 388 CA ASN A 50 -9.838 4.402 3.316 1.00 0.00 C ATOM 389 C ASN A 50 -10.355 4.851 4.680 1.00 0.00 C ATOM 390 O ASN A 50 -11.131 4.139 5.314 1.00 0.00 O ATOM 391 CB ASN A 50 -10.642 5.018 2.157 1.00 0.00 C ATOM 392 CG ASN A 50 -9.854 6.154 1.498 1.00 0.00 C ATOM 393 OD1 ASN A 50 -9.562 7.158 2.130 1.00 0.00 O ATOM 394 ND2 ASN A 50 -9.455 5.992 0.237 1.00 0.00 N ATOM 0 H ASN A 50 -10.581 2.508 2.789 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.820 4.781 3.219 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -10.871 4.250 1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -11.594 5.397 2.529 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -8.895 6.714 -0.218 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -9.709 5.146 -0.274 1.00 0.00 H new ATOM 401 N TYR A 51 -9.910 6.024 5.128 1.00 0.00 N ATOM 402 CA TYR A 51 -10.297 6.655 6.380 1.00 0.00 C ATOM 403 C TYR A 51 -10.073 8.160 6.196 1.00 0.00 C ATOM 404 O TYR A 51 -9.961 8.630 5.065 1.00 0.00 O ATOM 405 CB TYR A 51 -9.536 6.034 7.571 1.00 0.00 C ATOM 406 CG TYR A 51 -8.097 6.480 7.760 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.121 6.121 6.817 1.00 0.00 C ATOM 408 CD2 TYR A 51 -7.723 7.232 8.889 1.00 0.00 C ATOM 409 CE1 TYR A 51 -5.806 6.600 6.937 1.00 0.00 C ATOM 410 CE2 TYR A 51 -6.409 7.716 9.012 1.00 0.00 C ATOM 411 CZ TYR A 51 -5.461 7.431 8.014 1.00 0.00 C ATOM 412 OH TYR A 51 -4.185 7.896 8.125 1.00 0.00 O ATOM 0 H TYR A 51 -9.239 6.583 4.601 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.346 6.486 6.623 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.087 6.261 8.484 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -9.545 4.950 7.454 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.383 5.472 5.994 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.447 7.438 9.663 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.062 6.329 6.202 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.128 8.306 9.872 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.110 8.458 8.924 1.00 0.00 H new ATOM 422 N VAL A 52 -10.028 8.948 7.271 1.00 0.00 N ATOM 423 CA VAL A 52 -9.811 10.369 7.139 1.00 0.00 C ATOM 424 C VAL A 52 -8.402 10.668 6.638 1.00 0.00 C ATOM 425 O VAL A 52 -7.459 9.928 6.913 1.00 0.00 O ATOM 426 CB VAL A 52 -10.175 11.039 8.473 1.00 0.00 C ATOM 427 CG1 VAL A 52 -9.163 10.758 9.592 1.00 0.00 C ATOM 428 CG2 VAL A 52 -10.331 12.540 8.285 1.00 0.00 C ATOM 0 H VAL A 52 -10.139 8.620 8.230 1.00 0.00 H new ATOM 0 HA VAL A 52 -10.461 10.796 6.375 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.122 10.600 8.786 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.481 11.261 10.505 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.106 9.684 9.770 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -8.182 11.129 9.297 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -10.589 13.001 9.238 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -9.394 12.960 7.920 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -11.122 12.736 7.561 1.00 0.00 H new ATOM 438 N GLY A 53 -8.271 11.724 5.832 1.00 0.00 N ATOM 439 CA GLY A 53 -7.004 12.126 5.247 1.00 0.00 C ATOM 440 C GLY A 53 -6.620 11.258 4.049 1.00 0.00 C ATOM 441 O GLY A 53 -6.117 11.784 3.055 1.00 0.00 O ATOM 0 H GLY A 53 -9.052 12.325 5.569 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.065 13.168 4.934 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.221 12.066 6.003 1.00 0.00 H new ATOM 445 N GLY A 54 -6.877 9.949 4.105 1.00 0.00 N ATOM 446 CA GLY A 54 -6.460 9.037 3.047 1.00 0.00 C ATOM 447 C GLY A 54 -6.694 7.582 3.442 1.00 0.00 C ATOM 448 O GLY A 54 -7.628 7.307 4.186 1.00 0.00 O ATOM 0 H GLY A 54 -7.373 9.500 4.875 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.011 9.261 2.134 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.403 9.191 2.828 1.00 0.00 H new ATOM 452 N TYR A 55 -5.856 6.651 2.968 1.00 0.00 N ATOM 453 CA TYR A 55 -6.029 5.222 3.214 1.00 0.00 C ATOM 454 C TYR A 55 -4.791 4.544 3.796 1.00 0.00 C ATOM 455 O TYR A 55 -3.664 4.983 3.572 1.00 0.00 O ATOM 456 CB TYR A 55 -6.473 4.511 1.923 1.00 0.00 C ATOM 457 CG TYR A 55 -5.480 4.569 0.792 1.00 0.00 C ATOM 458 CD1 TYR A 55 -4.400 3.669 0.755 1.00 0.00 C ATOM 459 CD2 TYR A 55 -5.652 5.500 -0.244 1.00 0.00 C ATOM 460 CE1 TYR A 55 -3.373 3.847 -0.184 1.00 0.00 C ATOM 461 CE2 TYR A 55 -4.656 5.633 -1.222 1.00 0.00 C ATOM 462 CZ TYR A 55 -3.486 4.861 -1.149 1.00 0.00 C ATOM 463 OH TYR A 55 -2.534 5.024 -2.101 1.00 0.00 O ATOM 0 H TYR A 55 -5.037 6.873 2.402 1.00 0.00 H new ATOM 0 HA TYR A 55 -6.806 5.134 3.973 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.678 3.466 2.154 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.411 4.953 1.586 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.361 2.842 1.448 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.543 6.108 -0.288 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.502 3.209 -0.165 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.790 6.332 -2.034 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.779 5.773 -2.683 1.00 0.00 H new ATOM 473 N PHE A 56 -5.035 3.458 4.536 1.00 0.00 N ATOM 474 CA PHE A 56 -4.030 2.536 5.041 1.00 0.00 C ATOM 475 C PHE A 56 -4.143 1.261 4.212 1.00 0.00 C ATOM 476 O PHE A 56 -4.892 1.219 3.238 1.00 0.00 O ATOM 477 CB PHE A 56 -4.203 2.264 6.543 1.00 0.00 C ATOM 478 CG PHE A 56 -5.518 1.641 6.986 1.00 0.00 C ATOM 479 CD1 PHE A 56 -6.645 2.455 7.205 1.00 0.00 C ATOM 480 CD2 PHE A 56 -5.574 0.277 7.336 1.00 0.00 C ATOM 481 CE1 PHE A 56 -7.804 1.922 7.796 1.00 0.00 C ATOM 482 CE2 PHE A 56 -6.731 -0.256 7.932 1.00 0.00 C ATOM 483 CZ PHE A 56 -7.844 0.568 8.170 1.00 0.00 C ATOM 0 H PHE A 56 -5.981 3.192 4.808 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.033 2.966 4.942 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.393 1.609 6.864 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.079 3.208 7.074 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.619 3.496 6.917 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.724 -0.362 7.146 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -8.664 2.554 7.963 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -6.764 -1.300 8.207 1.00 0.00 H new ATOM 0 HZ PHE A 56 -8.728 0.162 8.639 1.00 0.00 H new ATOM 493 N CYS A 57 -3.408 0.221 4.602 1.00 0.00 N ATOM 494 CA CYS A 57 -3.375 -1.057 3.901 1.00 0.00 C ATOM 495 C CYS A 57 -3.348 -2.255 4.842 1.00 0.00 C ATOM 496 O CYS A 57 -3.253 -2.117 6.061 1.00 0.00 O ATOM 497 CB CYS A 57 -2.204 -1.111 2.911 1.00 0.00 C ATOM 498 SG CYS A 57 -2.425 -0.156 1.392 1.00 0.00 S ATOM 0 H CYS A 57 -2.810 0.245 5.428 1.00 0.00 H new ATOM 0 HA CYS A 57 -4.309 -1.125 3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.307 -0.754 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.026 -2.152 2.642 1.00 0.00 H new ATOM 503 N SER A 58 -3.470 -3.442 4.250 1.00 0.00 N ATOM 504 CA SER A 58 -3.470 -4.749 4.890 1.00 0.00 C ATOM 505 C SER A 58 -3.137 -5.801 3.829 1.00 0.00 C ATOM 506 O SER A 58 -2.976 -5.464 2.654 1.00 0.00 O ATOM 507 CB SER A 58 -4.842 -5.041 5.510 1.00 0.00 C ATOM 508 OG SER A 58 -5.238 -4.028 6.411 1.00 0.00 O ATOM 0 H SER A 58 -3.579 -3.517 3.239 1.00 0.00 H new ATOM 0 HA SER A 58 -2.728 -4.771 5.688 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.586 -5.134 4.719 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.809 -5.998 6.031 1.00 0.00 H new ATOM 0 HG SER A 58 -6.215 -3.957 6.414 1.00 0.00 H new ATOM 514 N CYS A 59 -3.067 -7.072 4.238 1.00 0.00 N ATOM 515 CA CYS A 59 -2.734 -8.191 3.369 1.00 0.00 C ATOM 516 C CYS A 59 -3.812 -9.258 3.425 1.00 0.00 C ATOM 517 O CYS A 59 -4.586 -9.314 4.380 1.00 0.00 O ATOM 518 CB CYS A 59 -1.422 -8.845 3.810 1.00 0.00 C ATOM 519 SG CYS A 59 -0.013 -7.751 4.033 1.00 0.00 S ATOM 0 H CYS A 59 -3.245 -7.351 5.203 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.644 -7.795 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.601 -9.367 4.750 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.153 -9.601 3.072 1.00 0.00 H new ATOM 524 N ARG A 60 -3.850 -10.110 2.400 1.00 0.00 N ATOM 525 CA ARG A 60 -4.700 -11.293 2.412 1.00 0.00 C ATOM 526 C ARG A 60 -4.038 -12.271 3.401 1.00 0.00 C ATOM 527 O ARG A 60 -2.835 -12.150 3.649 1.00 0.00 O ATOM 528 CB ARG A 60 -4.811 -11.894 0.998 1.00 0.00 C ATOM 529 CG ARG A 60 -5.759 -11.123 0.059 1.00 0.00 C ATOM 530 CD ARG A 60 -5.366 -9.651 -0.071 1.00 0.00 C ATOM 531 NE ARG A 60 -6.039 -8.962 -1.180 1.00 0.00 N ATOM 532 CZ ARG A 60 -5.459 -8.623 -2.342 1.00 0.00 C ATOM 533 NH1 ARG A 60 -4.292 -9.163 -2.711 1.00 0.00 N ATOM 534 NH2 ARG A 60 -6.053 -7.724 -3.132 1.00 0.00 N ATOM 0 H ARG A 60 -3.298 -9.999 1.549 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.720 -11.062 2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.818 -11.925 0.549 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.156 -12.925 1.079 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -5.751 -11.589 -0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -6.779 -11.194 0.436 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.600 -9.137 0.861 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.287 -9.582 -0.212 1.00 0.00 H new ATOM 0 HE ARG A 60 -7.023 -8.723 -1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.831 -9.842 -2.106 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.864 -8.895 -3.597 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -6.938 -7.303 -2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -5.621 -7.459 -4.017 1.00 0.00 H new ATOM 548 N PRO A 61 -4.776 -13.224 3.996 1.00 0.00 N ATOM 549 CA PRO A 61 -4.191 -14.147 4.954 1.00 0.00 C ATOM 550 C PRO A 61 -2.992 -14.893 4.366 1.00 0.00 C ATOM 551 O PRO A 61 -2.931 -15.147 3.165 1.00 0.00 O ATOM 552 CB PRO A 61 -5.299 -15.117 5.359 1.00 0.00 C ATOM 553 CG PRO A 61 -6.585 -14.356 5.028 1.00 0.00 C ATOM 554 CD PRO A 61 -6.197 -13.482 3.835 1.00 0.00 C ATOM 0 HA PRO A 61 -3.809 -13.605 5.819 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -5.234 -16.053 4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.244 -15.369 6.418 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.399 -15.036 4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.922 -13.754 5.872 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.400 -13.990 2.892 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.767 -12.553 3.826 1.00 0.00 H new ATOM 562 N GLY A 62 -2.054 -15.260 5.237 1.00 0.00 N ATOM 563 CA GLY A 62 -0.818 -15.932 4.857 1.00 0.00 C ATOM 564 C GLY A 62 0.255 -14.958 4.358 1.00 0.00 C ATOM 565 O GLY A 62 1.269 -15.401 3.821 1.00 0.00 O ATOM 0 H GLY A 62 -2.135 -15.095 6.240 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.431 -16.484 5.713 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.031 -16.662 4.076 1.00 0.00 H new ATOM 569 N TYR A 63 0.045 -13.645 4.519 1.00 0.00 N ATOM 570 CA TYR A 63 0.994 -12.603 4.168 1.00 0.00 C ATOM 571 C TYR A 63 0.927 -11.527 5.245 1.00 0.00 C ATOM 572 O TYR A 63 -0.108 -11.390 5.897 1.00 0.00 O ATOM 573 CB TYR A 63 0.718 -12.011 2.778 1.00 0.00 C ATOM 574 CG TYR A 63 0.794 -12.991 1.623 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.294 -13.844 1.362 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.835 -12.894 0.682 1.00 0.00 C ATOM 577 CE1 TYR A 63 -0.303 -14.651 0.213 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.825 -13.695 -0.471 1.00 0.00 C ATOM 579 CZ TYR A 63 0.769 -14.593 -0.693 1.00 0.00 C ATOM 580 OH TYR A 63 0.758 -15.357 -1.821 1.00 0.00 O ATOM 0 H TYR A 63 -0.822 -13.276 4.911 1.00 0.00 H new ATOM 0 HA TYR A 63 1.996 -13.030 4.118 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.275 -11.561 2.785 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.431 -11.207 2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.127 -13.878 2.049 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.646 -12.200 0.847 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.133 -15.316 0.026 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.630 -13.620 -1.187 1.00 0.00 H new ATOM 0 HH TYR A 63 1.576 -15.193 -2.335 1.00 0.00 H new ATOM 590 N GLU A 64 2.021 -10.784 5.442 1.00 0.00 N ATOM 591 CA GLU A 64 2.116 -9.744 6.456 1.00 0.00 C ATOM 592 C GLU A 64 2.772 -8.498 5.869 1.00 0.00 C ATOM 593 O GLU A 64 3.741 -8.584 5.107 1.00 0.00 O ATOM 594 CB GLU A 64 2.916 -10.244 7.667 1.00 0.00 C ATOM 595 CG GLU A 64 2.275 -11.460 8.357 1.00 0.00 C ATOM 596 CD GLU A 64 0.893 -11.177 8.944 1.00 0.00 C ATOM 597 OE1 GLU A 64 0.653 -10.006 9.315 1.00 0.00 O ATOM 598 OE2 GLU A 64 0.104 -12.143 9.031 1.00 0.00 O ATOM 0 H GLU A 64 2.873 -10.894 4.892 1.00 0.00 H new ATOM 0 HA GLU A 64 1.109 -9.490 6.788 1.00 0.00 H new ATOM 0 HB2 GLU A 64 3.924 -10.507 7.345 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.013 -9.434 8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.194 -12.274 7.637 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.935 -11.804 9.154 1.00 0.00 H new ATOM 605 N LEU A 65 2.227 -7.332 6.225 1.00 0.00 N ATOM 606 CA LEU A 65 2.749 -6.059 5.768 1.00 0.00 C ATOM 607 C LEU A 65 4.064 -5.789 6.483 1.00 0.00 C ATOM 608 O LEU A 65 4.123 -5.844 7.710 1.00 0.00 O ATOM 609 CB LEU A 65 1.778 -4.902 6.070 1.00 0.00 C ATOM 610 CG LEU A 65 0.962 -4.393 4.872 1.00 0.00 C ATOM 611 CD1 LEU A 65 0.193 -3.151 5.320 1.00 0.00 C ATOM 612 CD2 LEU A 65 1.840 -4.042 3.663 1.00 0.00 C ATOM 0 H LEU A 65 1.414 -7.253 6.836 1.00 0.00 H new ATOM 0 HA LEU A 65 2.887 -6.115 4.688 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.086 -5.225 6.848 1.00 0.00 H new ATOM 0 HB3 LEU A 65 2.349 -4.069 6.478 1.00 0.00 H new ATOM 0 HG LEU A 65 0.290 -5.189 4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.396 -2.768 4.487 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.471 -3.412 6.144 1.00 0.00 H new ATOM 0 HD13 LEU A 65 0.897 -2.386 5.649 1.00 0.00 H new ATOM 0 HD21 LEU A 65 1.210 -3.688 2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.547 -3.260 3.941 1.00 0.00 H new ATOM 0 HD23 LEU A 65 2.387 -4.928 3.341 1.00 0.00 H new ATOM 624 N GLN A 66 5.105 -5.479 5.716 1.00 0.00 N ATOM 625 CA GLN A 66 6.384 -5.109 6.306 1.00 0.00 C ATOM 626 C GLN A 66 6.324 -3.644 6.754 1.00 0.00 C ATOM 627 O GLN A 66 5.347 -2.945 6.488 1.00 0.00 O ATOM 628 CB GLN A 66 7.529 -5.378 5.327 1.00 0.00 C ATOM 629 CG GLN A 66 7.498 -6.813 4.786 1.00 0.00 C ATOM 630 CD GLN A 66 7.519 -7.894 5.869 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.539 -8.082 6.523 1.00 0.00 O ATOM 632 NE2 GLN A 66 6.427 -8.642 6.025 1.00 0.00 N ATOM 0 H GLN A 66 5.088 -5.477 4.696 1.00 0.00 H new ATOM 0 HA GLN A 66 6.582 -5.723 7.185 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.467 -4.676 4.496 1.00 0.00 H new ATOM 0 HB3 GLN A 66 8.482 -5.199 5.825 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.602 -6.941 4.179 1.00 0.00 H new ATOM 0 HG3 GLN A 66 8.354 -6.959 4.127 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.597 -8.456 5.463 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.422 -9.401 6.707 1.00 0.00 H new ATOM 641 N GLU A 67 7.389 -3.159 7.398 1.00 0.00 N ATOM 642 CA GLU A 67 7.469 -1.818 7.972 1.00 0.00 C ATOM 643 C GLU A 67 7.128 -0.679 7.006 1.00 0.00 C ATOM 644 O GLU A 67 6.691 0.384 7.437 1.00 0.00 O ATOM 645 CB GLU A 67 8.846 -1.580 8.614 1.00 0.00 C ATOM 646 CG GLU A 67 9.239 -2.634 9.663 1.00 0.00 C ATOM 647 CD GLU A 67 10.059 -3.779 9.073 1.00 0.00 C ATOM 648 OE1 GLU A 67 9.431 -4.674 8.466 1.00 0.00 O ATOM 649 OE2 GLU A 67 11.299 -3.729 9.221 1.00 0.00 O ATOM 0 H GLU A 67 8.240 -3.704 7.537 1.00 0.00 H new ATOM 0 HA GLU A 67 6.691 -1.793 8.735 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.603 -1.563 7.830 1.00 0.00 H new ATOM 0 HB3 GLU A 67 8.851 -0.596 9.083 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.812 -2.154 10.457 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.336 -3.038 10.121 1.00 0.00 H new ATOM 656 N ASP A 68 7.335 -0.888 5.706 1.00 0.00 N ATOM 657 CA ASP A 68 7.024 0.106 4.685 1.00 0.00 C ATOM 658 C ASP A 68 5.514 0.295 4.516 1.00 0.00 C ATOM 659 O ASP A 68 5.091 1.290 3.944 1.00 0.00 O ATOM 660 CB ASP A 68 7.704 -0.246 3.349 1.00 0.00 C ATOM 661 CG ASP A 68 7.129 -1.454 2.604 1.00 0.00 C ATOM 662 OD1 ASP A 68 6.282 -2.176 3.176 1.00 0.00 O ATOM 663 OD2 ASP A 68 7.552 -1.655 1.447 1.00 0.00 O ATOM 0 H ASP A 68 7.724 -1.754 5.333 1.00 0.00 H new ATOM 0 HA ASP A 68 7.426 1.061 5.022 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.645 0.623 2.693 1.00 0.00 H new ATOM 0 HB3 ASP A 68 8.761 -0.430 3.539 1.00 0.00 H new ATOM 668 N ARG A 69 4.720 -0.674 4.985 1.00 0.00 N ATOM 669 CA ARG A 69 3.271 -0.771 4.888 1.00 0.00 C ATOM 670 C ARG A 69 2.758 -0.898 3.452 1.00 0.00 C ATOM 671 O ARG A 69 1.576 -0.668 3.189 1.00 0.00 O ATOM 672 CB ARG A 69 2.568 0.334 5.677 1.00 0.00 C ATOM 673 CG ARG A 69 2.452 1.683 4.947 1.00 0.00 C ATOM 674 CD ARG A 69 1.040 2.270 5.075 1.00 0.00 C ATOM 675 NE ARG A 69 0.778 3.260 4.022 1.00 0.00 N ATOM 676 CZ ARG A 69 0.412 2.967 2.763 1.00 0.00 C ATOM 677 NH1 ARG A 69 0.288 1.702 2.345 1.00 0.00 N ATOM 678 NH2 ARG A 69 0.180 3.962 1.905 1.00 0.00 N ATOM 0 H ARG A 69 5.113 -1.473 5.482 1.00 0.00 H new ATOM 0 HA ARG A 69 3.003 -1.715 5.363 1.00 0.00 H new ATOM 0 HB2 ARG A 69 1.566 -0.008 5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.105 0.490 6.612 1.00 0.00 H new ATOM 0 HG2 ARG A 69 3.178 2.384 5.358 1.00 0.00 H new ATOM 0 HG3 ARG A 69 2.698 1.551 3.894 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.304 1.469 5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.925 2.737 6.053 1.00 0.00 H new ATOM 0 HE ARG A 69 0.882 4.245 4.265 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.473 0.932 2.988 1.00 0.00 H new ATOM 0 HH12 ARG A 69 0.009 1.508 1.383 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.281 4.931 2.208 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.099 3.754 0.946 1.00 0.00 H new ATOM 692 N HIS A 70 3.646 -1.281 2.533 1.00 0.00 N ATOM 693 CA HIS A 70 3.343 -1.477 1.125 1.00 0.00 C ATOM 694 C HIS A 70 3.571 -2.933 0.742 1.00 0.00 C ATOM 695 O HIS A 70 2.815 -3.502 -0.047 1.00 0.00 O ATOM 696 CB HIS A 70 4.231 -0.579 0.251 1.00 0.00 C ATOM 697 CG HIS A 70 4.156 0.878 0.610 1.00 0.00 C ATOM 698 ND1 HIS A 70 5.291 1.597 0.976 1.00 0.00 N ATOM 699 CD2 HIS A 70 3.067 1.703 0.672 1.00 0.00 C ATOM 700 CE1 HIS A 70 4.826 2.796 1.341 1.00 0.00 C ATOM 701 NE2 HIS A 70 3.494 2.901 1.203 1.00 0.00 N ATOM 0 H HIS A 70 4.623 -1.467 2.760 1.00 0.00 H new ATOM 0 HA HIS A 70 2.298 -1.213 0.960 1.00 0.00 H new ATOM 0 HB2 HIS A 70 5.265 -0.912 0.336 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.942 -0.702 -0.793 1.00 0.00 H new ATOM 0 HD2 HIS A 70 2.061 1.461 0.363 1.00 0.00 H new ATOM 0 HE1 HIS A 70 5.454 3.595 1.708 1.00 0.00 H new ATOM 0 HE2 HIS A 70 2.915 3.706 1.443 1.00 0.00 H new ATOM 709 N SER A 71 4.629 -3.533 1.289 1.00 0.00 N ATOM 710 CA SER A 71 5.059 -4.870 0.914 1.00 0.00 C ATOM 711 C SER A 71 4.373 -5.949 1.747 1.00 0.00 C ATOM 712 O SER A 71 4.696 -6.103 2.925 1.00 0.00 O ATOM 713 CB SER A 71 6.582 -4.972 1.043 1.00 0.00 C ATOM 714 OG SER A 71 7.201 -4.050 0.168 1.00 0.00 O ATOM 0 H SER A 71 5.210 -3.099 2.006 1.00 0.00 H new ATOM 0 HA SER A 71 4.768 -5.041 -0.123 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.883 -4.770 2.071 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.909 -5.985 0.808 1.00 0.00 H new ATOM 0 HG SER A 71 7.309 -3.189 0.623 1.00 0.00 H new ATOM 720 N CYS A 72 3.447 -6.697 1.136 1.00 0.00 N ATOM 721 CA CYS A 72 2.802 -7.845 1.767 1.00 0.00 C ATOM 722 C CYS A 72 3.542 -9.095 1.322 1.00 0.00 C ATOM 723 O CYS A 72 3.155 -9.707 0.327 1.00 0.00 O ATOM 724 CB CYS A 72 1.328 -7.983 1.364 1.00 0.00 C ATOM 725 SG CYS A 72 0.210 -6.843 2.182 1.00 0.00 S ATOM 0 H CYS A 72 3.125 -6.519 0.185 1.00 0.00 H new ATOM 0 HA CYS A 72 2.837 -7.707 2.848 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.246 -7.839 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.003 -9.002 1.575 1.00 0.00 H new ATOM 730 N GLN A 73 4.618 -9.457 2.019 1.00 0.00 N ATOM 731 CA GLN A 73 5.311 -10.706 1.717 1.00 0.00 C ATOM 732 C GLN A 73 4.655 -11.819 2.516 1.00 0.00 C ATOM 733 O GLN A 73 3.849 -11.566 3.414 1.00 0.00 O ATOM 734 CB GLN A 73 6.821 -10.645 1.977 1.00 0.00 C ATOM 735 CG GLN A 73 7.167 -10.042 3.335 1.00 0.00 C ATOM 736 CD GLN A 73 8.669 -10.062 3.590 1.00 0.00 C ATOM 737 OE1 GLN A 73 9.395 -9.227 3.057 1.00 0.00 O ATOM 738 NE2 GLN A 73 9.154 -11.001 4.391 1.00 0.00 N ATOM 0 H GLN A 73 5.022 -8.914 2.782 1.00 0.00 H new ATOM 0 HA GLN A 73 5.218 -10.899 0.648 1.00 0.00 H new ATOM 0 HB2 GLN A 73 7.236 -11.651 1.916 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.296 -10.056 1.192 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.803 -9.016 3.382 1.00 0.00 H new ATOM 0 HG3 GLN A 73 6.656 -10.598 4.121 1.00 0.00 H new ATOM 0 HE21 GLN A 73 8.525 -11.681 4.819 1.00 0.00 H new ATOM 0 HE22 GLN A 73 10.156 -11.043 4.579 1.00 0.00 H new ATOM 747 N ALA A 74 4.994 -13.056 2.163 1.00 0.00 N ATOM 748 CA ALA A 74 4.473 -14.244 2.822 1.00 0.00 C ATOM 749 C ALA A 74 5.176 -14.408 4.169 1.00 0.00 C ATOM 750 O ALA A 74 6.009 -15.296 4.340 1.00 0.00 O ATOM 751 CB ALA A 74 4.616 -15.453 1.909 1.00 0.00 C ATOM 0 H ALA A 74 5.644 -13.261 1.404 1.00 0.00 H new ATOM 0 HA ALA A 74 3.406 -14.144 3.023 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.223 -16.337 2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.059 -15.281 0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.669 -15.608 1.673 1.00 0.00 H new ATOM 757 N GLU A 75 4.781 -13.525 5.086 1.00 0.00 N ATOM 758 CA GLU A 75 5.285 -13.283 6.429 1.00 0.00 C ATOM 759 C GLU A 75 6.458 -12.304 6.327 1.00 0.00 C ATOM 760 O GLU A 75 7.441 -12.652 5.638 1.00 0.00 O ATOM 761 CB GLU A 75 5.638 -14.569 7.193 1.00 0.00 C ATOM 762 CG GLU A 75 4.491 -15.596 7.226 1.00 0.00 C ATOM 763 CD GLU A 75 3.182 -15.005 7.741 1.00 0.00 C ATOM 764 OE1 GLU A 75 3.137 -14.701 8.953 1.00 0.00 O ATOM 765 OE2 GLU A 75 2.249 -14.869 6.919 1.00 0.00 O ATOM 766 OXT GLU A 75 6.339 -11.188 6.881 1.00 0.00 O ATOM 0 H GLU A 75 4.010 -12.891 4.876 1.00 0.00 H new ATOM 0 HA GLU A 75 4.492 -12.839 7.031 1.00 0.00 H new ATOM 0 HB2 GLU A 75 6.513 -15.028 6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.914 -14.311 8.215 1.00 0.00 H new ATOM 0 HG2 GLU A 75 4.335 -15.992 6.223 1.00 0.00 H new ATOM 0 HG3 GLU A 75 4.779 -16.435 7.859 1.00 0.00 H new