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= 0.638 K(o=1.9,f=-4.9!) USER MOD Set 1.2: A 58 SER OG : rot 163:sc= 1.3 USER MOD Single : A 45 GLN : amide:sc= 0.699 K(o=0.7,f=-3.8!) USER MOD Single : A 46 HIS : no HD1:sc= 0.207 K(o=0.21,f=-6.7!) USER MOD Single : A 48 CYS SG : rot -159:sc= 1.22 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-0.78) 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= 0.557 USER MOD Single : A 66 GLN : amide:sc= -0.339 X(o=-0.34,f=-0.59) USER MOD Single : A 70 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.61) USER MOD Single : A 71 SER OG : rot 159:sc= 1.13 USER MOD Single : A 73 GLN : amide:sc= 0.397 X(o=0.4,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 297 N CYS A 44 -0.710 0.202 -2.198 1.00 0.00 N ATOM 298 CA CYS A 44 -0.055 -0.879 -1.464 1.00 0.00 C ATOM 299 C CYS A 44 -0.114 -2.178 -2.271 1.00 0.00 C ATOM 300 O CYS A 44 -0.882 -2.277 -3.226 1.00 0.00 O ATOM 301 CB CYS A 44 -0.698 -1.013 -0.081 1.00 0.00 C ATOM 302 SG CYS A 44 -0.196 0.311 1.044 1.00 0.00 S ATOM 0 HA CYS A 44 1.000 -0.650 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.783 -1.005 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.426 -1.976 0.351 1.00 0.00 H new ATOM 307 N GLN A 45 0.685 -3.185 -1.895 1.00 0.00 N ATOM 308 CA GLN A 45 0.813 -4.419 -2.620 1.00 0.00 C ATOM 309 C GLN A 45 -0.507 -5.199 -2.700 1.00 0.00 C ATOM 310 O GLN A 45 -0.798 -5.782 -3.741 1.00 0.00 O ATOM 311 CB GLN A 45 1.947 -5.190 -1.935 1.00 0.00 C ATOM 312 CG GLN A 45 2.390 -6.350 -2.804 1.00 0.00 C ATOM 313 CD GLN A 45 3.307 -7.291 -2.037 1.00 0.00 C ATOM 314 OE1 GLN A 45 4.292 -6.852 -1.454 1.00 0.00 O ATOM 315 NE2 GLN A 45 2.961 -8.570 -1.952 1.00 0.00 N ATOM 0 H GLN A 45 1.266 -3.146 -1.057 1.00 0.00 H new ATOM 0 HA GLN A 45 1.056 -4.242 -3.668 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.789 -4.523 -1.748 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.612 -5.559 -0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.516 -6.897 -3.158 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.908 -5.971 -3.685 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.136 -8.909 -2.447 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.520 -9.213 -1.391 1.00 0.00 H new ATOM 324 N HIS A 46 -1.270 -5.263 -1.601 1.00 0.00 N ATOM 325 CA HIS A 46 -2.524 -6.015 -1.545 1.00 0.00 C ATOM 326 C HIS A 46 -3.743 -5.097 -1.504 1.00 0.00 C ATOM 327 O HIS A 46 -4.300 -4.780 -2.552 1.00 0.00 O ATOM 328 CB HIS A 46 -2.539 -6.945 -0.332 1.00 0.00 C ATOM 329 CG HIS A 46 -1.762 -8.222 -0.464 1.00 0.00 C ATOM 330 ND1 HIS A 46 -2.080 -9.299 0.354 1.00 0.00 N ATOM 331 CD2 HIS A 46 -0.713 -8.570 -1.274 1.00 0.00 C ATOM 332 CE1 HIS A 46 -1.198 -10.241 0.031 1.00 0.00 C ATOM 333 NE2 HIS A 46 -0.349 -9.858 -0.933 1.00 0.00 N ATOM 0 H HIS A 46 -1.033 -4.794 -0.727 1.00 0.00 H new ATOM 0 HA HIS A 46 -2.581 -6.607 -2.458 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -2.151 -6.395 0.525 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -3.575 -7.197 -0.107 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -0.257 -7.954 -2.035 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.169 -11.215 0.498 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.412 -10.407 -1.334 1.00 0.00 H new ATOM 341 N LEU A 47 -4.196 -4.713 -0.303 1.00 0.00 N ATOM 342 CA LEU A 47 -5.415 -3.932 -0.150 1.00 0.00 C ATOM 343 C LEU A 47 -5.297 -2.933 0.996 1.00 0.00 C ATOM 344 O LEU A 47 -4.275 -2.870 1.684 1.00 0.00 O ATOM 345 CB LEU A 47 -6.633 -4.872 -0.041 1.00 0.00 C ATOM 346 CG LEU A 47 -6.550 -5.986 1.020 1.00 0.00 C ATOM 347 CD1 LEU A 47 -6.574 -5.446 2.453 1.00 0.00 C ATOM 348 CD2 LEU A 47 -7.738 -6.937 0.835 1.00 0.00 C ATOM 0 H LEU A 47 -3.729 -4.935 0.576 1.00 0.00 H new ATOM 0 HA LEU A 47 -5.570 -3.323 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.514 -4.266 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -6.792 -5.338 -1.013 1.00 0.00 H new ATOM 0 HG LEU A 47 -5.599 -6.499 0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -6.513 -6.277 3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.725 -4.779 2.605 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.501 -4.897 2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.689 -7.730 1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.669 -6.383 0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -7.702 -7.375 -0.162 1.00 0.00 H new ATOM 360 N CYS A 48 -6.351 -2.139 1.198 1.00 0.00 N ATOM 361 CA CYS A 48 -6.349 -1.093 2.197 1.00 0.00 C ATOM 362 C CYS A 48 -7.772 -0.887 2.685 1.00 0.00 C ATOM 363 O CYS A 48 -8.717 -1.455 2.141 1.00 0.00 O ATOM 364 CB CYS A 48 -5.881 0.247 1.595 1.00 0.00 C ATOM 365 SG CYS A 48 -4.788 0.273 0.150 1.00 0.00 S ATOM 0 H CYS A 48 -7.221 -2.210 0.671 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.677 -1.391 3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.776 0.812 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.378 0.798 2.389 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.174 1.417 0.091 1.00 0.00 H new ATOM 370 N HIS A 49 -7.895 -0.023 3.687 1.00 0.00 N ATOM 371 CA HIS A 49 -9.131 0.430 4.282 1.00 0.00 C ATOM 372 C HIS A 49 -9.083 1.944 4.122 1.00 0.00 C ATOM 373 O HIS A 49 -8.119 2.562 4.577 1.00 0.00 O ATOM 374 CB HIS A 49 -9.161 0.078 5.767 1.00 0.00 C ATOM 375 CG HIS A 49 -8.738 -1.324 6.133 1.00 0.00 C ATOM 376 ND1 HIS A 49 -9.614 -2.201 6.771 1.00 0.00 N ATOM 377 CD2 HIS A 49 -7.502 -1.917 6.050 1.00 0.00 C ATOM 378 CE1 HIS A 49 -8.874 -3.275 7.061 1.00 0.00 C ATOM 379 NE2 HIS A 49 -7.597 -3.141 6.673 1.00 0.00 N ATOM 0 H HIS A 49 -7.079 0.402 4.127 1.00 0.00 H new ATOM 0 HA HIS A 49 -10.008 -0.025 3.821 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -8.516 0.779 6.297 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -10.175 0.236 6.135 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -10.603 -2.055 6.972 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -6.621 -1.501 5.584 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -9.261 -4.154 7.554 1.00 0.00 H new ATOM 387 N ASN A 50 -10.066 2.540 3.444 1.00 0.00 N ATOM 388 CA ASN A 50 -10.048 3.982 3.209 1.00 0.00 C ATOM 389 C ASN A 50 -10.576 4.723 4.430 1.00 0.00 C ATOM 390 O ASN A 50 -11.387 4.185 5.182 1.00 0.00 O ATOM 391 CB ASN A 50 -10.768 4.408 1.925 1.00 0.00 C ATOM 392 CG ASN A 50 -10.381 3.587 0.692 1.00 0.00 C ATOM 393 OD1 ASN A 50 -9.305 3.741 0.115 1.00 0.00 O ATOM 394 ND2 ASN A 50 -11.272 2.704 0.261 1.00 0.00 N ATOM 0 H ASN A 50 -10.873 2.053 3.054 1.00 0.00 H new ATOM 0 HA ASN A 50 -9.006 4.261 3.052 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -11.844 4.327 2.080 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -10.552 5.459 1.731 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.071 2.137 -0.563 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.158 2.592 0.754 1.00 0.00 H new ATOM 401 N TYR A 51 -10.107 5.957 4.615 1.00 0.00 N ATOM 402 CA TYR A 51 -10.437 6.824 5.741 1.00 0.00 C ATOM 403 C TYR A 51 -9.879 8.231 5.505 1.00 0.00 C ATOM 404 O TYR A 51 -9.314 8.515 4.450 1.00 0.00 O ATOM 405 CB TYR A 51 -9.943 6.226 7.079 1.00 0.00 C ATOM 406 CG TYR A 51 -8.465 6.334 7.432 1.00 0.00 C ATOM 407 CD1 TYR A 51 -7.469 6.500 6.450 1.00 0.00 C ATOM 408 CD2 TYR A 51 -8.084 6.236 8.784 1.00 0.00 C ATOM 409 CE1 TYR A 51 -6.114 6.570 6.813 1.00 0.00 C ATOM 410 CE2 TYR A 51 -6.729 6.310 9.149 1.00 0.00 C ATOM 411 CZ TYR A 51 -5.743 6.476 8.162 1.00 0.00 C ATOM 412 OH TYR A 51 -4.425 6.496 8.504 1.00 0.00 O ATOM 0 H TYR A 51 -9.462 6.395 3.958 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.522 6.898 5.813 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -10.509 6.700 7.881 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -10.207 5.168 7.085 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -7.749 6.574 5.410 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -8.838 6.103 9.546 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.357 6.696 6.053 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.445 6.239 10.189 1.00 0.00 H new ATOM 0 HH TYR A 51 -4.338 6.423 9.477 1.00 0.00 H new ATOM 422 N VAL A 52 -10.009 9.116 6.495 1.00 0.00 N ATOM 423 CA VAL A 52 -9.505 10.467 6.414 1.00 0.00 C ATOM 424 C VAL A 52 -8.018 10.477 6.050 1.00 0.00 C ATOM 425 O VAL A 52 -7.241 9.671 6.556 1.00 0.00 O ATOM 426 CB VAL A 52 -9.830 11.176 7.738 1.00 0.00 C ATOM 427 CG1 VAL A 52 -9.054 10.611 8.937 1.00 0.00 C ATOM 428 CG2 VAL A 52 -9.575 12.671 7.608 1.00 0.00 C ATOM 0 H VAL A 52 -10.473 8.903 7.378 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.991 11.020 5.610 1.00 0.00 H new ATOM 0 HB VAL A 52 -10.886 10.993 7.937 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.331 11.156 9.839 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -9.296 9.556 9.062 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -7.984 10.719 8.761 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.809 13.163 8.552 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -8.527 12.841 7.359 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -10.206 13.081 6.819 1.00 0.00 H new ATOM 438 N GLY A 53 -7.635 11.359 5.124 1.00 0.00 N ATOM 439 CA GLY A 53 -6.269 11.454 4.635 1.00 0.00 C ATOM 440 C GLY A 53 -6.017 10.490 3.475 1.00 0.00 C ATOM 441 O GLY A 53 -5.170 10.768 2.625 1.00 0.00 O ATOM 0 H GLY A 53 -8.272 12.029 4.693 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.069 12.475 4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.575 11.236 5.447 1.00 0.00 H new ATOM 445 N GLY A 54 -6.749 9.372 3.402 1.00 0.00 N ATOM 446 CA GLY A 54 -6.554 8.408 2.335 1.00 0.00 C ATOM 447 C GLY A 54 -7.004 7.021 2.744 1.00 0.00 C ATOM 448 O GLY A 54 -8.175 6.663 2.626 1.00 0.00 O ATOM 0 H GLY A 54 -7.477 9.121 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -7.109 8.725 1.452 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.500 8.381 2.057 1.00 0.00 H new ATOM 452 N TYR A 55 -6.050 6.226 3.216 1.00 0.00 N ATOM 453 CA TYR A 55 -6.286 4.846 3.584 1.00 0.00 C ATOM 454 C TYR A 55 -5.119 4.293 4.389 1.00 0.00 C ATOM 455 O TYR A 55 -4.007 4.820 4.310 1.00 0.00 O ATOM 456 CB TYR A 55 -6.481 4.017 2.306 1.00 0.00 C ATOM 457 CG TYR A 55 -5.396 4.182 1.272 1.00 0.00 C ATOM 458 CD1 TYR A 55 -4.233 3.402 1.346 1.00 0.00 C ATOM 459 CD2 TYR A 55 -5.601 5.034 0.174 1.00 0.00 C ATOM 460 CE1 TYR A 55 -3.325 3.393 0.279 1.00 0.00 C ATOM 461 CE2 TYR A 55 -4.719 4.990 -0.913 1.00 0.00 C ATOM 462 CZ TYR A 55 -3.599 4.147 -0.869 1.00 0.00 C ATOM 463 OH TYR A 55 -2.860 3.943 -1.984 1.00 0.00 O ATOM 0 H TYR A 55 -5.086 6.529 3.353 1.00 0.00 H new ATOM 0 HA TYR A 55 -7.180 4.790 4.205 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -6.545 2.964 2.580 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -7.436 4.288 1.856 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.037 2.808 2.226 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -6.435 5.720 0.168 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.419 2.808 0.341 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.901 5.604 -1.783 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.171 4.540 -2.696 1.00 0.00 H new ATOM 473 N PHE A 56 -5.380 3.227 5.146 1.00 0.00 N ATOM 474 CA PHE A 56 -4.379 2.458 5.870 1.00 0.00 C ATOM 475 C PHE A 56 -4.396 1.067 5.242 1.00 0.00 C ATOM 476 O PHE A 56 -5.466 0.559 4.915 1.00 0.00 O ATOM 477 CB PHE A 56 -4.645 2.464 7.380 1.00 0.00 C ATOM 478 CG PHE A 56 -5.972 1.883 7.830 1.00 0.00 C ATOM 479 CD1 PHE A 56 -7.101 2.715 7.948 1.00 0.00 C ATOM 480 CD2 PHE A 56 -6.046 0.542 8.250 1.00 0.00 C ATOM 481 CE1 PHE A 56 -8.280 2.223 8.537 1.00 0.00 C ATOM 482 CE2 PHE A 56 -7.227 0.049 8.832 1.00 0.00 C ATOM 483 CZ PHE A 56 -8.339 0.894 8.991 1.00 0.00 C ATOM 0 H PHE A 56 -6.326 2.867 5.273 1.00 0.00 H new ATOM 0 HA PHE A 56 -3.382 2.891 5.783 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -3.845 1.910 7.871 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -4.584 3.493 7.734 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -7.062 3.732 7.586 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -5.194 -0.110 8.125 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -9.141 2.867 8.640 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -7.280 -0.980 9.157 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.237 0.523 9.461 1.00 0.00 H new ATOM 493 N CYS A 57 -3.225 0.480 4.998 1.00 0.00 N ATOM 494 CA CYS A 57 -3.103 -0.762 4.249 1.00 0.00 C ATOM 495 C CYS A 57 -3.175 -2.013 5.108 1.00 0.00 C ATOM 496 O CYS A 57 -3.120 -1.952 6.335 1.00 0.00 O ATOM 497 CB CYS A 57 -1.851 -0.742 3.380 1.00 0.00 C ATOM 498 SG CYS A 57 -1.859 0.638 2.220 1.00 0.00 S ATOM 0 H CYS A 57 -2.333 0.857 5.317 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.979 -0.817 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.969 -0.676 4.016 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.777 -1.679 2.829 1.00 0.00 H new ATOM 503 N SER A 58 -3.328 -3.155 4.439 1.00 0.00 N ATOM 504 CA SER A 58 -3.405 -4.487 5.021 1.00 0.00 C ATOM 505 C SER A 58 -3.122 -5.500 3.910 1.00 0.00 C ATOM 506 O SER A 58 -2.918 -5.121 2.756 1.00 0.00 O ATOM 507 CB SER A 58 -4.789 -4.716 5.650 1.00 0.00 C ATOM 508 OG SER A 58 -4.971 -3.938 6.816 1.00 0.00 O ATOM 0 H SER A 58 -3.405 -3.173 3.422 1.00 0.00 H new ATOM 0 HA SER A 58 -2.669 -4.602 5.817 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.564 -4.469 4.924 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.907 -5.772 5.895 1.00 0.00 H new ATOM 0 HG SER A 58 -5.926 -3.887 7.030 1.00 0.00 H new ATOM 514 N CYS A 59 -3.119 -6.788 4.258 1.00 0.00 N ATOM 515 CA CYS A 59 -2.835 -7.873 3.325 1.00 0.00 C ATOM 516 C CYS A 59 -3.837 -9.007 3.490 1.00 0.00 C ATOM 517 O CYS A 59 -4.548 -9.080 4.491 1.00 0.00 O ATOM 518 CB CYS A 59 -1.433 -8.443 3.584 1.00 0.00 C ATOM 519 SG CYS A 59 -0.092 -7.248 3.688 1.00 0.00 S ATOM 0 H CYS A 59 -3.316 -7.108 5.206 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.901 -7.463 2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.460 -9.008 4.516 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.199 -9.151 2.789 1.00 0.00 H new ATOM 524 N ARG A 60 -3.869 -9.895 2.498 1.00 0.00 N ATOM 525 CA ARG A 60 -4.650 -11.121 2.520 1.00 0.00 C ATOM 526 C ARG A 60 -3.970 -12.089 3.502 1.00 0.00 C ATOM 527 O ARG A 60 -2.780 -11.931 3.777 1.00 0.00 O ATOM 528 CB ARG A 60 -4.659 -11.712 1.101 1.00 0.00 C ATOM 529 CG ARG A 60 -5.351 -10.772 0.104 1.00 0.00 C ATOM 530 CD ARG A 60 -5.277 -11.308 -1.331 1.00 0.00 C ATOM 531 NE ARG A 60 -3.895 -11.313 -1.840 1.00 0.00 N ATOM 532 CZ ARG A 60 -3.110 -12.387 -2.020 1.00 0.00 C ATOM 533 NH1 ARG A 60 -3.496 -13.601 -1.614 1.00 0.00 N ATOM 534 NH2 ARG A 60 -1.924 -12.235 -2.617 1.00 0.00 N ATOM 0 H ARG A 60 -3.337 -9.774 1.636 1.00 0.00 H new ATOM 0 HA ARG A 60 -5.677 -10.941 2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -3.635 -11.898 0.777 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -5.170 -12.675 1.110 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.395 -10.643 0.390 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.885 -9.788 0.149 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.680 -12.320 -1.363 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -5.902 -10.696 -1.981 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.493 -10.407 -2.081 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.401 -13.723 -1.159 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.886 -14.405 -1.759 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -1.625 -11.311 -2.930 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.318 -13.043 -2.760 1.00 0.00 H new ATOM 548 N PRO A 61 -4.680 -13.086 4.054 1.00 0.00 N ATOM 549 CA PRO A 61 -4.060 -14.050 4.947 1.00 0.00 C ATOM 550 C PRO A 61 -2.943 -14.815 4.240 1.00 0.00 C ATOM 551 O PRO A 61 -2.951 -14.968 3.020 1.00 0.00 O ATOM 552 CB PRO A 61 -5.172 -14.981 5.429 1.00 0.00 C ATOM 553 CG PRO A 61 -6.293 -14.782 4.404 1.00 0.00 C ATOM 554 CD PRO A 61 -6.101 -13.346 3.915 1.00 0.00 C ATOM 0 HA PRO A 61 -3.589 -13.553 5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.839 -16.018 5.459 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.501 -14.722 6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.215 -15.496 3.584 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.275 -14.921 4.855 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.422 -13.236 2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.690 -12.646 4.508 1.00 0.00 H new ATOM 562 N GLY A 62 -1.990 -15.303 5.033 1.00 0.00 N ATOM 563 CA GLY A 62 -0.796 -15.977 4.533 1.00 0.00 C ATOM 564 C GLY A 62 0.208 -14.975 3.950 1.00 0.00 C ATOM 565 O GLY A 62 1.078 -15.346 3.161 1.00 0.00 O ATOM 0 H GLY A 62 -2.027 -15.240 6.050 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.326 -16.536 5.342 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.078 -16.700 3.767 1.00 0.00 H new ATOM 569 N TYR A 63 0.060 -13.693 4.305 1.00 0.00 N ATOM 570 CA TYR A 63 0.943 -12.609 3.932 1.00 0.00 C ATOM 571 C TYR A 63 0.992 -11.640 5.110 1.00 0.00 C ATOM 572 O TYR A 63 0.153 -11.733 6.008 1.00 0.00 O ATOM 573 CB TYR A 63 0.489 -11.922 2.642 1.00 0.00 C ATOM 574 CG TYR A 63 0.658 -12.728 1.366 1.00 0.00 C ATOM 575 CD1 TYR A 63 -0.337 -13.654 1.001 1.00 0.00 C ATOM 576 CD2 TYR A 63 1.622 -12.340 0.416 1.00 0.00 C ATOM 577 CE1 TYR A 63 -0.375 -14.177 -0.300 1.00 0.00 C ATOM 578 CE2 TYR A 63 1.566 -12.840 -0.897 1.00 0.00 C ATOM 579 CZ TYR A 63 0.554 -13.746 -1.257 1.00 0.00 C ATOM 580 OH TYR A 63 0.341 -14.049 -2.570 1.00 0.00 O ATOM 0 H TYR A 63 -0.718 -13.381 4.887 1.00 0.00 H new ATOM 0 HA TYR A 63 1.941 -12.991 3.719 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -0.563 -11.658 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 63 1.043 -10.989 2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -1.075 -13.963 1.726 1.00 0.00 H new ATOM 0 HD2 TYR A 63 2.408 -11.655 0.697 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -1.121 -14.912 -0.564 1.00 0.00 H new ATOM 0 HE2 TYR A 63 2.299 -12.529 -1.627 1.00 0.00 H new ATOM 0 HH TYR A 63 1.070 -13.682 -3.113 1.00 0.00 H new ATOM 590 N GLU A 64 1.954 -10.710 5.107 1.00 0.00 N ATOM 591 CA GLU A 64 2.188 -9.812 6.230 1.00 0.00 C ATOM 592 C GLU A 64 2.677 -8.445 5.760 1.00 0.00 C ATOM 593 O GLU A 64 3.721 -8.331 5.107 1.00 0.00 O ATOM 594 CB GLU A 64 3.212 -10.430 7.197 1.00 0.00 C ATOM 595 CG GLU A 64 2.622 -11.527 8.100 1.00 0.00 C ATOM 596 CD GLU A 64 1.542 -11.020 9.056 1.00 0.00 C ATOM 597 OE1 GLU A 64 1.522 -9.794 9.309 1.00 0.00 O ATOM 598 OE2 GLU A 64 0.763 -11.870 9.537 1.00 0.00 O ATOM 0 H GLU A 64 2.589 -10.563 4.323 1.00 0.00 H new ATOM 0 HA GLU A 64 1.239 -9.671 6.747 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.036 -10.850 6.620 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.630 -9.642 7.823 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.201 -12.313 7.474 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.426 -11.979 8.681 1.00 0.00 H new ATOM 605 N LEU A 65 1.916 -7.414 6.139 1.00 0.00 N ATOM 606 CA LEU A 65 2.175 -6.017 5.842 1.00 0.00 C ATOM 607 C LEU A 65 3.427 -5.634 6.626 1.00 0.00 C ATOM 608 O LEU A 65 3.383 -5.473 7.844 1.00 0.00 O ATOM 609 CB LEU A 65 0.928 -5.207 6.253 1.00 0.00 C ATOM 610 CG LEU A 65 0.769 -3.805 5.646 1.00 0.00 C ATOM 611 CD1 LEU A 65 1.881 -2.862 6.086 1.00 0.00 C ATOM 612 CD2 LEU A 65 0.671 -3.794 4.117 1.00 0.00 C ATOM 0 H LEU A 65 1.065 -7.545 6.686 1.00 0.00 H new ATOM 0 HA LEU A 65 2.353 -5.817 4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 65 0.045 -5.790 5.991 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.933 -5.106 7.338 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.185 -3.450 6.035 1.00 0.00 H new ATOM 0 HD11 LEU A 65 1.728 -1.883 5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 65 1.868 -2.766 7.172 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.844 -3.262 5.769 1.00 0.00 H new ATOM 0 HD21 LEU A 65 0.561 -2.768 3.767 1.00 0.00 H new ATOM 0 HD22 LEU A 65 1.576 -4.227 3.691 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -0.193 -4.379 3.804 1.00 0.00 H new ATOM 624 N GLN A 66 4.560 -5.560 5.932 1.00 0.00 N ATOM 625 CA GLN A 66 5.847 -5.332 6.565 1.00 0.00 C ATOM 626 C GLN A 66 6.054 -3.859 6.927 1.00 0.00 C ATOM 627 O GLN A 66 5.272 -2.993 6.541 1.00 0.00 O ATOM 628 CB GLN A 66 6.944 -5.856 5.622 1.00 0.00 C ATOM 629 CG GLN A 66 7.976 -6.727 6.348 1.00 0.00 C ATOM 630 CD GLN A 66 7.418 -8.005 6.983 1.00 0.00 C ATOM 631 OE1 GLN A 66 8.045 -8.552 7.882 1.00 0.00 O ATOM 632 NE2 GLN A 66 6.272 -8.522 6.540 1.00 0.00 N ATOM 0 H GLN A 66 4.607 -5.657 4.918 1.00 0.00 H new ATOM 0 HA GLN A 66 5.891 -5.873 7.510 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.484 -6.435 4.821 1.00 0.00 H new ATOM 0 HB3 GLN A 66 7.451 -5.012 5.155 1.00 0.00 H new ATOM 0 HG2 GLN A 66 8.757 -7.003 5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 66 8.449 -6.129 7.127 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.759 -8.057 5.791 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.908 -9.382 6.950 1.00 0.00 H new ATOM 641 N GLU A 67 7.175 -3.562 7.596 1.00 0.00 N ATOM 642 CA GLU A 67 7.568 -2.209 7.989 1.00 0.00 C ATOM 643 C GLU A 67 7.728 -1.258 6.792 1.00 0.00 C ATOM 644 O GLU A 67 7.879 -0.054 6.982 1.00 0.00 O ATOM 645 CB GLU A 67 8.866 -2.262 8.808 1.00 0.00 C ATOM 646 CG GLU A 67 8.677 -2.939 10.174 1.00 0.00 C ATOM 647 CD GLU A 67 7.743 -2.144 11.085 1.00 0.00 C ATOM 648 OE1 GLU A 67 8.077 -0.968 11.355 1.00 0.00 O ATOM 649 OE2 GLU A 67 6.706 -2.718 11.480 1.00 0.00 O ATOM 0 H GLU A 67 7.847 -4.273 7.884 1.00 0.00 H new ATOM 0 HA GLU A 67 6.760 -1.805 8.599 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.626 -2.800 8.242 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.238 -1.248 8.958 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.274 -3.941 10.029 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.646 -3.052 10.659 1.00 0.00 H new ATOM 656 N ASP A 68 7.689 -1.783 5.566 1.00 0.00 N ATOM 657 CA ASP A 68 7.719 -0.994 4.345 1.00 0.00 C ATOM 658 C ASP A 68 6.378 -0.281 4.163 1.00 0.00 C ATOM 659 O ASP A 68 6.261 0.569 3.285 1.00 0.00 O ATOM 660 CB ASP A 68 7.939 -1.908 3.132 1.00 0.00 C ATOM 661 CG ASP A 68 9.280 -2.634 3.091 1.00 0.00 C ATOM 662 OD1 ASP A 68 10.132 -2.358 3.963 1.00 0.00 O ATOM 663 OD2 ASP A 68 9.419 -3.469 2.170 1.00 0.00 O ATOM 0 H ASP A 68 7.635 -2.787 5.397 1.00 0.00 H new ATOM 0 HA ASP A 68 8.531 -0.270 4.420 1.00 0.00 H new ATOM 0 HB2 ASP A 68 7.142 -2.652 3.110 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.842 -1.310 2.226 1.00 0.00 H new ATOM 668 N ARG A 69 5.339 -0.695 4.901 1.00 0.00 N ATOM 669 CA ARG A 69 3.984 -0.163 4.882 1.00 0.00 C ATOM 670 C ARG A 69 3.207 -0.582 3.638 1.00 0.00 C ATOM 671 O ARG A 69 1.995 -0.764 3.720 1.00 0.00 O ATOM 672 CB ARG A 69 3.927 1.354 5.135 1.00 0.00 C ATOM 673 CG ARG A 69 3.814 1.648 6.635 1.00 0.00 C ATOM 674 CD ARG A 69 5.084 1.330 7.427 1.00 0.00 C ATOM 675 NE ARG A 69 4.888 1.593 8.859 1.00 0.00 N ATOM 676 CZ ARG A 69 5.762 1.250 9.816 1.00 0.00 C ATOM 677 NH1 ARG A 69 6.971 0.784 9.495 1.00 0.00 N ATOM 678 NH2 ARG A 69 5.417 1.362 11.102 1.00 0.00 N ATOM 0 H ARG A 69 5.437 -1.460 5.568 1.00 0.00 H new ATOM 0 HA ARG A 69 3.474 -0.622 5.729 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.822 1.829 4.732 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.074 1.784 4.610 1.00 0.00 H new ATOM 0 HG2 ARG A 69 3.567 2.701 6.771 1.00 0.00 H new ATOM 0 HG3 ARG A 69 2.987 1.070 7.047 1.00 0.00 H new ATOM 0 HD2 ARG A 69 5.358 0.285 7.279 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.912 1.932 7.052 1.00 0.00 H new ATOM 0 HE ARG A 69 4.031 2.067 9.144 1.00 0.00 H new ATOM 0 HH11 ARG A 69 7.236 0.686 8.515 1.00 0.00 H new ATOM 0 HH12 ARG A 69 7.630 0.526 10.230 1.00 0.00 H new ATOM 0 HH21 ARG A 69 4.491 1.708 11.353 1.00 0.00 H new ATOM 0 HH22 ARG A 69 6.080 1.102 11.832 1.00 0.00 H new ATOM 692 N HIS A 70 3.886 -0.762 2.506 1.00 0.00 N ATOM 693 CA HIS A 70 3.249 -1.146 1.260 1.00 0.00 C ATOM 694 C HIS A 70 3.450 -2.624 0.936 1.00 0.00 C ATOM 695 O HIS A 70 2.539 -3.264 0.407 1.00 0.00 O ATOM 696 CB HIS A 70 3.757 -0.232 0.136 1.00 0.00 C ATOM 697 CG HIS A 70 3.202 1.164 0.256 1.00 0.00 C ATOM 698 ND1 HIS A 70 3.391 1.938 1.402 1.00 0.00 N ATOM 699 CD2 HIS A 70 2.358 1.829 -0.588 1.00 0.00 C ATOM 700 CE1 HIS A 70 2.590 2.993 1.240 1.00 0.00 C ATOM 701 NE2 HIS A 70 1.908 2.943 0.086 1.00 0.00 N ATOM 0 H HIS A 70 4.897 -0.644 2.433 1.00 0.00 H new ATOM 0 HA HIS A 70 2.172 -1.017 1.363 1.00 0.00 H new ATOM 0 HB2 HIS A 70 4.846 -0.194 0.163 1.00 0.00 H new ATOM 0 HB3 HIS A 70 3.477 -0.653 -0.830 1.00 0.00 H new ATOM 0 HD2 HIS A 70 2.094 1.537 -1.593 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.501 3.796 1.957 1.00 0.00 H new ATOM 0 HE2 HIS A 70 1.196 3.601 -0.230 1.00 0.00 H new ATOM 709 N SER A 71 4.636 -3.156 1.239 1.00 0.00 N ATOM 710 CA SER A 71 5.021 -4.524 0.935 1.00 0.00 C ATOM 711 C SER A 71 4.336 -5.564 1.830 1.00 0.00 C ATOM 712 O SER A 71 4.507 -5.548 3.052 1.00 0.00 O ATOM 713 CB SER A 71 6.542 -4.650 1.070 1.00 0.00 C ATOM 714 OG SER A 71 7.175 -3.478 0.588 1.00 0.00 O ATOM 0 H SER A 71 5.369 -2.629 1.714 1.00 0.00 H new ATOM 0 HA SER A 71 4.696 -4.733 -0.084 1.00 0.00 H new ATOM 0 HB2 SER A 71 6.809 -4.813 2.114 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.893 -5.518 0.512 1.00 0.00 H new ATOM 0 HG SER A 71 8.076 -3.414 0.967 1.00 0.00 H new ATOM 720 N CYS A 72 3.608 -6.496 1.213 1.00 0.00 N ATOM 721 CA CYS A 72 3.016 -7.646 1.883 1.00 0.00 C ATOM 722 C CYS A 72 3.924 -8.837 1.620 1.00 0.00 C ATOM 723 O CYS A 72 3.878 -9.415 0.531 1.00 0.00 O ATOM 724 CB CYS A 72 1.614 -7.968 1.369 1.00 0.00 C ATOM 725 SG CYS A 72 0.357 -6.737 1.736 1.00 0.00 S ATOM 0 H CYS A 72 3.412 -6.468 0.212 1.00 0.00 H new ATOM 0 HA CYS A 72 2.922 -7.422 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.663 -8.101 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.300 -8.921 1.794 1.00 0.00 H new ATOM 730 N GLN A 73 4.768 -9.204 2.586 1.00 0.00 N ATOM 731 CA GLN A 73 5.577 -10.407 2.403 1.00 0.00 C ATOM 732 C GLN A 73 4.654 -11.617 2.520 1.00 0.00 C ATOM 733 O GLN A 73 3.534 -11.476 2.999 1.00 0.00 O ATOM 734 CB GLN A 73 6.688 -10.519 3.447 1.00 0.00 C ATOM 735 CG GLN A 73 7.645 -9.325 3.417 1.00 0.00 C ATOM 736 CD GLN A 73 8.918 -9.596 4.214 1.00 0.00 C ATOM 737 OE1 GLN A 73 10.009 -9.251 3.775 1.00 0.00 O ATOM 738 NE2 GLN A 73 8.808 -10.212 5.388 1.00 0.00 N ATOM 0 H GLN A 73 4.906 -8.709 3.467 1.00 0.00 H new ATOM 0 HA GLN A 73 6.054 -10.360 1.424 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.243 -10.599 4.439 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.252 -11.436 3.276 1.00 0.00 H new ATOM 0 HG2 GLN A 73 7.906 -9.094 2.384 1.00 0.00 H new ATOM 0 HG3 GLN A 73 7.143 -8.447 3.823 1.00 0.00 H new ATOM 0 HE21 GLN A 73 7.890 -10.490 5.734 1.00 0.00 H new ATOM 0 HE22 GLN A 73 9.642 -10.406 5.942 1.00 0.00 H new ATOM 747 N ALA A 74 5.119 -12.792 2.100 1.00 0.00 N ATOM 748 CA ALA A 74 4.379 -14.043 2.217 1.00 0.00 C ATOM 749 C ALA A 74 4.882 -14.724 3.488 1.00 0.00 C ATOM 750 O ALA A 74 6.050 -15.109 3.536 1.00 0.00 O ATOM 751 CB ALA A 74 4.605 -14.901 0.971 1.00 0.00 C ATOM 0 H ALA A 74 6.034 -12.901 1.663 1.00 0.00 H new ATOM 0 HA ALA A 74 3.303 -13.880 2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 74 4.049 -15.834 1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.260 -14.361 0.090 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.668 -15.121 0.868 1.00 0.00 H new ATOM 757 N GLU A 75 4.045 -14.805 4.525 1.00 0.00 N ATOM 758 CA GLU A 75 4.377 -15.359 5.825 1.00 0.00 C ATOM 759 C GLU A 75 3.076 -15.921 6.392 1.00 0.00 C ATOM 760 O GLU A 75 2.038 -15.276 6.120 1.00 0.00 O ATOM 761 CB GLU A 75 4.899 -14.254 6.756 1.00 0.00 C ATOM 762 CG GLU A 75 6.167 -13.548 6.253 1.00 0.00 C ATOM 763 CD GLU A 75 6.646 -12.485 7.237 1.00 0.00 C ATOM 764 OE1 GLU A 75 7.038 -12.879 8.357 1.00 0.00 O ATOM 765 OE2 GLU A 75 6.616 -11.294 6.853 1.00 0.00 O ATOM 766 OXT GLU A 75 3.140 -16.961 7.080 1.00 0.00 O ATOM 0 H GLU A 75 3.082 -14.472 4.473 1.00 0.00 H new ATOM 0 HA GLU A 75 5.150 -16.123 5.740 1.00 0.00 H new ATOM 0 HB2 GLU A 75 4.114 -13.510 6.893 1.00 0.00 H new ATOM 0 HB3 GLU A 75 5.103 -14.687 7.735 1.00 0.00 H new ATOM 0 HG2 GLU A 75 6.956 -14.283 6.098 1.00 0.00 H new ATOM 0 HG3 GLU A 75 5.968 -13.086 5.286 1.00 0.00 H new