USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 224 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 Single : A 32 THR OG1 : rot 85:sc= -0.0765 USER MOD Single : A 38 SER OG : rot -75:sc= 0.402 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.12) USER MOD Single : A 46 LYS NZ :NH3+ 166:sc= -1.19 (180deg=-1.52!) USER MOD ----------------------------------------------------------------- ATOM 360 N LEU A 24 -3.586 6.742 0.428 1.00 0.00 N ATOM 361 CA LEU A 24 -4.687 5.794 0.317 1.00 0.00 C ATOM 362 C LEU A 24 -4.554 4.964 -0.957 1.00 0.00 C ATOM 363 O LEU A 24 -4.840 3.767 -0.963 1.00 0.00 O ATOM 364 CB LEU A 24 -6.022 6.541 0.306 1.00 0.00 C ATOM 365 CG LEU A 24 -7.151 5.574 0.669 1.00 0.00 C ATOM 366 CD1 LEU A 24 -7.367 5.588 2.184 1.00 0.00 C ATOM 367 CD2 LEU A 24 -8.439 6.012 -0.031 1.00 0.00 C ATOM 0 HA LEU A 24 -4.653 5.125 1.177 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.994 7.367 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.201 6.973 -0.679 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.885 4.567 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.171 4.899 2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.449 5.280 2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.634 6.595 2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.245 5.324 0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.704 7.019 0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.287 6.005 -1.110 1.00 0.00 H new ATOM 379 N VAL A 25 -4.122 5.611 -2.034 1.00 0.00 N ATOM 380 CA VAL A 25 -3.952 4.923 -3.308 1.00 0.00 C ATOM 381 C VAL A 25 -2.933 3.796 -3.179 1.00 0.00 C ATOM 382 O VAL A 25 -3.162 2.681 -3.650 1.00 0.00 O ATOM 383 CB VAL A 25 -3.488 5.912 -4.378 1.00 0.00 C ATOM 384 CG1 VAL A 25 -2.765 5.156 -5.494 1.00 0.00 C ATOM 385 CG2 VAL A 25 -4.702 6.640 -4.961 1.00 0.00 C ATOM 0 H VAL A 25 -3.885 6.603 -2.051 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.912 4.497 -3.599 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.808 6.637 -3.930 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.435 5.861 -6.256 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.900 4.637 -5.081 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.444 4.430 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.372 7.345 -5.724 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.382 5.914 -5.408 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.218 7.180 -4.167 1.00 0.00 H new ATOM 395 N VAL A 26 -1.809 4.093 -2.536 1.00 0.00 N ATOM 396 CA VAL A 26 -0.761 3.096 -2.349 1.00 0.00 C ATOM 397 C VAL A 26 -1.287 1.909 -1.548 1.00 0.00 C ATOM 398 O VAL A 26 -0.963 0.758 -1.839 1.00 0.00 O ATOM 399 CB VAL A 26 0.429 3.719 -1.618 1.00 0.00 C ATOM 400 CG1 VAL A 26 1.572 2.704 -1.542 1.00 0.00 C ATOM 401 CG2 VAL A 26 0.901 4.959 -2.380 1.00 0.00 C ATOM 0 H VAL A 26 -1.601 5.009 -2.138 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.441 2.745 -3.330 1.00 0.00 H new ATOM 0 HB VAL A 26 0.127 4.002 -0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.420 3.149 -1.021 1.00 0.00 H new ATOM 0 HG12 VAL A 26 1.237 1.819 -1.001 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.874 2.420 -2.550 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.749 5.404 -1.860 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.202 4.674 -3.388 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.088 5.683 -2.435 1.00 0.00 H new ATOM 411 N ILE A 27 -2.102 2.198 -0.538 1.00 0.00 N ATOM 412 CA ILE A 27 -2.668 1.147 0.298 1.00 0.00 C ATOM 413 C ILE A 27 -3.611 0.266 -0.515 1.00 0.00 C ATOM 414 O ILE A 27 -3.605 -0.957 -0.379 1.00 0.00 O ATOM 415 CB ILE A 27 -3.430 1.765 1.471 1.00 0.00 C ATOM 416 CG1 ILE A 27 -2.433 2.240 2.532 1.00 0.00 C ATOM 417 CG2 ILE A 27 -4.364 0.720 2.083 1.00 0.00 C ATOM 418 CD1 ILE A 27 -3.071 3.344 3.375 1.00 0.00 C ATOM 0 H ILE A 27 -2.383 3.144 -0.281 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.852 0.533 0.679 1.00 0.00 H new ATOM 0 HB ILE A 27 -4.017 2.612 1.116 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.139 1.406 3.169 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.526 2.611 2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.906 1.162 2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -5.074 0.380 1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.778 -0.128 2.438 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.361 3.682 4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.343 4.181 2.732 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.965 2.957 3.865 1.00 0.00 H new ATOM 430 N LEU A 28 -4.421 0.897 -1.360 1.00 0.00 N ATOM 431 CA LEU A 28 -5.365 0.160 -2.192 1.00 0.00 C ATOM 432 C LEU A 28 -4.629 -0.839 -3.081 1.00 0.00 C ATOM 433 O LEU A 28 -5.023 -2.001 -3.182 1.00 0.00 O ATOM 434 CB LEU A 28 -6.163 1.131 -3.063 1.00 0.00 C ATOM 435 CG LEU A 28 -7.229 0.360 -3.845 1.00 0.00 C ATOM 436 CD1 LEU A 28 -8.612 0.920 -3.508 1.00 0.00 C ATOM 437 CD2 LEU A 28 -6.970 0.512 -5.344 1.00 0.00 C ATOM 0 H LEU A 28 -4.443 1.909 -1.486 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.047 -0.385 -1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.633 1.892 -2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.496 1.650 -3.752 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.187 -0.695 -3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.372 0.372 -4.064 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.797 0.813 -2.439 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.654 1.975 -3.780 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.729 -0.037 -5.902 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.012 1.567 -5.615 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.984 0.115 -5.585 1.00 0.00 H new ATOM 449 N VAL A 29 -3.563 -0.377 -3.723 1.00 0.00 N ATOM 450 CA VAL A 29 -2.779 -1.239 -4.600 1.00 0.00 C ATOM 451 C VAL A 29 -2.222 -2.430 -3.825 1.00 0.00 C ATOM 452 O VAL A 29 -2.253 -3.564 -4.302 1.00 0.00 O ATOM 453 CB VAL A 29 -1.626 -0.447 -5.219 1.00 0.00 C ATOM 454 CG1 VAL A 29 -0.899 -1.318 -6.242 1.00 0.00 C ATOM 455 CG2 VAL A 29 -2.181 0.799 -5.912 1.00 0.00 C ATOM 0 H VAL A 29 -3.223 0.582 -3.654 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.432 -1.608 -5.391 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.928 -0.149 -4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.078 -0.753 -6.683 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.505 -2.206 -5.749 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.595 -1.617 -7.026 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.361 1.365 -6.354 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.879 0.500 -6.694 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.699 1.421 -5.182 1.00 0.00 H new ATOM 465 N LEU A 30 -1.713 -2.162 -2.627 1.00 0.00 N ATOM 466 CA LEU A 30 -1.155 -3.220 -1.792 1.00 0.00 C ATOM 467 C LEU A 30 -2.231 -4.235 -1.425 1.00 0.00 C ATOM 468 O LEU A 30 -2.020 -5.444 -1.533 1.00 0.00 O ATOM 469 CB LEU A 30 -0.560 -2.620 -0.518 1.00 0.00 C ATOM 470 CG LEU A 30 0.934 -2.943 -0.449 1.00 0.00 C ATOM 471 CD1 LEU A 30 1.659 -2.252 -1.605 1.00 0.00 C ATOM 472 CD2 LEU A 30 1.503 -2.442 0.880 1.00 0.00 C ATOM 0 H LEU A 30 -1.675 -1.230 -2.215 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.371 -3.727 -2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.710 -1.540 -0.508 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.070 -3.021 0.358 1.00 0.00 H new ATOM 0 HG LEU A 30 1.076 -4.021 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.723 -2.482 -1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.254 -2.607 -2.553 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.517 -1.174 -1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.567 -2.672 0.930 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.361 -1.364 0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.987 -2.933 1.705 1.00 0.00 H new ATOM 484 N LEU A 31 -3.384 -3.739 -0.987 1.00 0.00 N ATOM 485 CA LEU A 31 -4.487 -4.613 -0.607 1.00 0.00 C ATOM 486 C LEU A 31 -4.846 -5.553 -1.753 1.00 0.00 C ATOM 487 O LEU A 31 -5.113 -6.736 -1.539 1.00 0.00 O ATOM 488 CB LEU A 31 -5.710 -3.776 -0.227 1.00 0.00 C ATOM 489 CG LEU A 31 -6.196 -4.184 1.164 1.00 0.00 C ATOM 490 CD1 LEU A 31 -5.129 -3.827 2.201 1.00 0.00 C ATOM 491 CD2 LEU A 31 -7.491 -3.437 1.489 1.00 0.00 C ATOM 0 H LEU A 31 -3.578 -2.743 -0.887 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.175 -5.209 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.456 -2.716 -0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -6.505 -3.921 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.379 -5.258 1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.474 -4.117 3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.205 -4.356 1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.947 -2.753 2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.839 -3.727 2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.306 -2.363 1.469 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.251 -3.688 0.750 1.00 0.00 H new ATOM 503 N THR A 32 -4.851 -5.019 -2.970 1.00 0.00 N ATOM 504 CA THR A 32 -5.180 -5.819 -4.145 1.00 0.00 C ATOM 505 C THR A 32 -4.158 -6.936 -4.334 1.00 0.00 C ATOM 506 O THR A 32 -4.521 -8.093 -4.544 1.00 0.00 O ATOM 507 CB THR A 32 -5.207 -4.932 -5.391 1.00 0.00 C ATOM 508 OG1 THR A 32 -4.653 -3.662 -5.077 1.00 0.00 O ATOM 509 CG2 THR A 32 -6.651 -4.760 -5.865 1.00 0.00 C ATOM 0 H THR A 32 -4.633 -4.043 -3.168 1.00 0.00 H new ATOM 0 HA THR A 32 -6.164 -6.263 -3.996 1.00 0.00 H new ATOM 0 HB THR A 32 -4.621 -5.398 -6.183 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.678 -3.700 -5.166 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.670 -4.128 -6.753 1.00 0.00 H new ATOM 0 HG22 THR A 32 -7.074 -5.736 -6.105 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.240 -4.294 -5.075 1.00 0.00 H new ATOM 517 N VAL A 33 -2.880 -6.580 -4.257 1.00 0.00 N ATOM 518 CA VAL A 33 -1.814 -7.561 -4.418 1.00 0.00 C ATOM 519 C VAL A 33 -1.975 -8.697 -3.412 1.00 0.00 C ATOM 520 O VAL A 33 -1.818 -9.869 -3.755 1.00 0.00 O ATOM 521 CB VAL A 33 -0.453 -6.892 -4.221 1.00 0.00 C ATOM 522 CG1 VAL A 33 0.657 -7.937 -4.363 1.00 0.00 C ATOM 523 CG2 VAL A 33 -0.264 -5.804 -5.279 1.00 0.00 C ATOM 0 H VAL A 33 -2.559 -5.627 -4.085 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.874 -7.972 -5.426 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.408 -6.447 -3.227 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.627 -7.459 -4.222 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.523 -8.714 -3.611 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.613 -8.382 -5.357 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.706 -5.326 -5.140 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.309 -6.251 -6.272 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.053 -5.059 -5.180 1.00 0.00 H new ATOM 533 N LEU A 34 -2.287 -8.341 -2.171 1.00 0.00 N ATOM 534 CA LEU A 34 -2.474 -9.339 -1.124 1.00 0.00 C ATOM 535 C LEU A 34 -3.680 -10.223 -1.434 1.00 0.00 C ATOM 536 O LEU A 34 -3.655 -11.429 -1.193 1.00 0.00 O ATOM 537 CB LEU A 34 -2.681 -8.649 0.225 1.00 0.00 C ATOM 538 CG LEU A 34 -2.225 -9.581 1.351 1.00 0.00 C ATOM 539 CD1 LEU A 34 -0.729 -9.387 1.601 1.00 0.00 C ATOM 540 CD2 LEU A 34 -3.002 -9.253 2.627 1.00 0.00 C ATOM 0 H LEU A 34 -2.415 -7.376 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.581 -9.963 -1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.117 -7.717 0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.732 -8.390 0.356 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.413 -10.616 1.065 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.405 -10.051 2.403 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.175 -9.619 0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.539 -8.353 1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.679 -9.915 3.430 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.813 -8.218 2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.068 -9.391 2.449 1.00 0.00 H new ATOM 552 N ALA A 35 -4.731 -9.612 -1.972 1.00 0.00 N ATOM 553 CA ALA A 35 -5.940 -10.352 -2.310 1.00 0.00 C ATOM 554 C ALA A 35 -5.643 -11.417 -3.362 1.00 0.00 C ATOM 555 O ALA A 35 -6.078 -12.562 -3.239 1.00 0.00 O ATOM 556 CB ALA A 35 -7.009 -9.395 -2.840 1.00 0.00 C ATOM 0 H ALA A 35 -4.770 -8.615 -2.182 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.305 -10.841 -1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.909 -9.957 -3.090 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.245 -8.654 -2.076 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.636 -8.891 -3.732 1.00 0.00 H new ATOM 562 N LEU A 36 -4.897 -11.031 -4.391 1.00 0.00 N ATOM 563 CA LEU A 36 -4.546 -11.962 -5.458 1.00 0.00 C ATOM 564 C LEU A 36 -3.699 -13.107 -4.912 1.00 0.00 C ATOM 565 O LEU A 36 -3.941 -14.273 -5.222 1.00 0.00 O ATOM 566 CB LEU A 36 -3.772 -11.230 -6.556 1.00 0.00 C ATOM 567 CG LEU A 36 -4.616 -11.178 -7.829 1.00 0.00 C ATOM 568 CD1 LEU A 36 -5.919 -10.427 -7.549 1.00 0.00 C ATOM 569 CD2 LEU A 36 -3.837 -10.455 -8.930 1.00 0.00 C ATOM 0 H LEU A 36 -4.526 -10.088 -4.509 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.466 -12.372 -5.875 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.525 -10.220 -6.229 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.829 -11.741 -6.753 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.845 -12.193 -8.153 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.520 -10.390 -8.457 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.475 -10.943 -6.766 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.691 -9.412 -7.224 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.439 -10.418 -9.838 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.606 -9.440 -8.606 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.910 -10.991 -9.132 1.00 0.00 H new ATOM 581 N LEU A 37 -2.704 -12.765 -4.098 1.00 0.00 N ATOM 582 CA LEU A 37 -1.828 -13.774 -3.514 1.00 0.00 C ATOM 583 C LEU A 37 -2.632 -14.762 -2.675 1.00 0.00 C ATOM 584 O LEU A 37 -2.388 -15.968 -2.713 1.00 0.00 O ATOM 585 CB LEU A 37 -0.768 -13.101 -2.640 1.00 0.00 C ATOM 586 CG LEU A 37 0.611 -13.287 -3.274 1.00 0.00 C ATOM 587 CD1 LEU A 37 1.653 -12.512 -2.467 1.00 0.00 C ATOM 588 CD2 LEU A 37 0.973 -14.772 -3.280 1.00 0.00 C ATOM 0 H LEU A 37 -2.486 -11.805 -3.830 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.340 -14.317 -4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.990 -12.039 -2.533 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.780 -13.532 -1.639 1.00 0.00 H new ATOM 0 HG LEU A 37 0.593 -12.913 -4.298 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.636 -12.645 -2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.396 -11.453 -2.463 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.671 -12.885 -1.443 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.956 -14.905 -3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.990 -15.146 -2.256 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.231 -15.325 -3.856 1.00 0.00 H new ATOM 600 N SER A 38 -3.592 -14.242 -1.916 1.00 0.00 N ATOM 601 CA SER A 38 -4.427 -15.088 -1.072 1.00 0.00 C ATOM 602 C SER A 38 -5.180 -16.110 -1.917 1.00 0.00 C ATOM 603 O SER A 38 -5.214 -17.296 -1.589 1.00 0.00 O ATOM 604 CB SER A 38 -5.427 -14.228 -0.297 1.00 0.00 C ATOM 605 OG SER A 38 -6.673 -14.226 -0.980 1.00 0.00 O ATOM 0 H SER A 38 -3.809 -13.247 -1.868 1.00 0.00 H new ATOM 0 HA SER A 38 -3.783 -15.617 -0.370 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.553 -14.618 0.713 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.050 -13.210 -0.201 1.00 0.00 H new ATOM 0 HG SER A 38 -6.611 -13.652 -1.772 1.00 0.00 H new ATOM 611 N HIS A 39 -5.782 -15.641 -3.005 1.00 0.00 N ATOM 612 CA HIS A 39 -6.532 -16.526 -3.890 1.00 0.00 C ATOM 613 C HIS A 39 -5.661 -17.687 -4.353 1.00 0.00 C ATOM 614 O HIS A 39 -6.076 -18.846 -4.304 1.00 0.00 O ATOM 615 CB HIS A 39 -7.032 -15.744 -5.107 1.00 0.00 C ATOM 616 CG HIS A 39 -8.400 -15.187 -4.819 1.00 0.00 C ATOM 617 ND1 HIS A 39 -8.626 -13.830 -4.661 1.00 0.00 N ATOM 618 CD2 HIS A 39 -9.621 -15.793 -4.657 1.00 0.00 C ATOM 619 CE1 HIS A 39 -9.939 -13.662 -4.416 1.00 0.00 C ATOM 620 NE2 HIS A 39 -10.592 -14.827 -4.403 1.00 0.00 N ATOM 0 H HIS A 39 -5.766 -14.663 -3.294 1.00 0.00 H new ATOM 0 HA HIS A 39 -7.383 -16.924 -3.338 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.340 -14.935 -5.342 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -7.069 -16.395 -5.980 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -9.801 -16.856 -4.717 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -10.407 -12.703 -4.250 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -11.588 -14.977 -4.242 1.00 0.00 H new ATOM 628 N ARG A 40 -4.450 -17.371 -4.800 1.00 0.00 N ATOM 629 CA ARG A 40 -3.528 -18.397 -5.273 1.00 0.00 C ATOM 630 C ARG A 40 -3.150 -19.342 -4.136 1.00 0.00 C ATOM 631 O ARG A 40 -3.119 -20.559 -4.312 1.00 0.00 O ATOM 632 CB ARG A 40 -2.266 -17.745 -5.839 1.00 0.00 C ATOM 633 CG ARG A 40 -1.184 -18.810 -6.033 1.00 0.00 C ATOM 634 CD ARG A 40 -0.160 -18.318 -7.057 1.00 0.00 C ATOM 635 NE ARG A 40 0.234 -16.946 -6.759 1.00 0.00 N ATOM 636 CZ ARG A 40 1.089 -16.292 -7.539 1.00 0.00 C ATOM 637 NH1 ARG A 40 1.591 -16.876 -8.591 1.00 0.00 N ATOM 638 NH2 ARG A 40 1.427 -15.064 -7.251 1.00 0.00 N ATOM 0 H ARG A 40 -4.086 -16.419 -4.845 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.022 -18.970 -6.057 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.489 -17.261 -6.790 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.910 -16.969 -5.162 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.692 -19.021 -5.083 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.634 -19.743 -6.373 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.716 -18.966 -7.045 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.583 -18.372 -8.060 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.153 -16.480 -5.938 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.328 -17.835 -8.816 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.247 -16.373 -9.189 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.035 -14.607 -6.428 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.083 -14.562 -7.849 1.00 0.00 H new ATOM 652 N ARG A 41 -2.865 -18.771 -2.970 1.00 0.00 N ATOM 653 CA ARG A 41 -2.490 -19.572 -1.810 1.00 0.00 C ATOM 654 C ARG A 41 -3.619 -20.526 -1.431 1.00 0.00 C ATOM 655 O ARG A 41 -3.377 -21.680 -1.080 1.00 0.00 O ATOM 656 CB ARG A 41 -2.172 -18.658 -0.625 1.00 0.00 C ATOM 657 CG ARG A 41 -0.700 -18.249 -0.675 1.00 0.00 C ATOM 658 CD ARG A 41 -0.526 -16.879 -0.019 1.00 0.00 C ATOM 659 NE ARG A 41 -0.986 -16.921 1.364 1.00 0.00 N ATOM 660 CZ ARG A 41 -0.313 -17.596 2.292 1.00 0.00 C ATOM 661 NH1 ARG A 41 0.778 -18.235 1.970 1.00 0.00 N ATOM 662 NH2 ARG A 41 -0.744 -17.619 3.523 1.00 0.00 N ATOM 0 H ARG A 41 -2.886 -17.765 -2.804 1.00 0.00 H new ATOM 0 HA ARG A 41 -1.606 -20.156 -2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.807 -17.773 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.386 -19.172 0.312 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.088 -18.990 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.357 -18.215 -1.709 1.00 0.00 H new ATOM 0 HD2 ARG A 41 0.522 -16.582 -0.052 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.088 -16.128 -0.574 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.838 -16.424 1.624 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.114 -18.217 1.007 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.295 -18.753 2.681 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.597 -17.119 3.774 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.228 -18.137 4.234 1.00 0.00 H new ATOM 676 N ALA A 42 -4.851 -20.036 -1.505 1.00 0.00 N ATOM 677 CA ALA A 42 -6.010 -20.854 -1.170 1.00 0.00 C ATOM 678 C ALA A 42 -6.132 -22.031 -2.133 1.00 0.00 C ATOM 679 O ALA A 42 -6.435 -23.152 -1.724 1.00 0.00 O ATOM 680 CB ALA A 42 -7.283 -20.008 -1.231 1.00 0.00 C ATOM 0 H ALA A 42 -5.072 -19.083 -1.792 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.879 -21.239 -0.159 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -8.144 -20.627 -0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -7.208 -19.185 -0.520 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.406 -19.608 -2.237 1.00 0.00 H new ATOM 686 N LEU A 43 -5.897 -21.767 -3.415 1.00 0.00 N ATOM 687 CA LEU A 43 -5.982 -22.813 -4.428 1.00 0.00 C ATOM 688 C LEU A 43 -4.975 -23.920 -4.142 1.00 0.00 C ATOM 689 O LEU A 43 -5.315 -25.103 -4.162 1.00 0.00 O ATOM 690 CB LEU A 43 -5.713 -22.220 -5.813 1.00 0.00 C ATOM 691 CG LEU A 43 -6.555 -22.958 -6.855 1.00 0.00 C ATOM 692 CD1 LEU A 43 -6.295 -22.359 -8.239 1.00 0.00 C ATOM 693 CD2 LEU A 43 -6.172 -24.438 -6.863 1.00 0.00 C ATOM 0 H LEU A 43 -5.648 -20.845 -3.775 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.986 -23.237 -4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.956 -21.158 -5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.654 -22.306 -6.058 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.611 -22.856 -6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.895 -22.885 -8.982 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -6.566 -21.303 -8.235 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -5.239 -22.462 -8.487 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -6.772 -24.965 -7.605 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.116 -24.539 -7.112 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.355 -24.867 -5.878 1.00 0.00 H new ATOM 705 N LYS A 44 -3.731 -23.529 -3.876 1.00 0.00 N ATOM 706 CA LYS A 44 -2.683 -24.499 -3.583 1.00 0.00 C ATOM 707 C LYS A 44 -3.073 -25.368 -2.393 1.00 0.00 C ATOM 708 O LYS A 44 -3.031 -26.595 -2.468 1.00 0.00 O ATOM 709 CB LYS A 44 -1.371 -23.773 -3.280 1.00 0.00 C ATOM 710 CG LYS A 44 -0.196 -24.732 -3.485 1.00 0.00 C ATOM 711 CD LYS A 44 0.338 -24.587 -4.911 1.00 0.00 C ATOM 712 CE LYS A 44 1.347 -23.440 -4.966 1.00 0.00 C ATOM 713 NZ LYS A 44 2.693 -23.944 -4.569 1.00 0.00 N ATOM 0 H LYS A 44 -3.427 -22.555 -3.858 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.552 -25.139 -4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.264 -22.906 -3.932 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.377 -23.402 -2.255 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.594 -24.515 -2.766 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.516 -25.759 -3.308 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.811 -25.516 -5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -0.484 -24.395 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.385 -23.023 -5.972 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.037 -22.636 -4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.380 -23.164 -4.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.650 -24.322 -3.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.988 -24.697 -5.223 1.00 0.00 H new ATOM 727 N GLN A 45 -3.452 -24.722 -1.294 1.00 0.00 N ATOM 728 CA GLN A 45 -3.847 -25.447 -0.092 1.00 0.00 C ATOM 729 C GLN A 45 -4.886 -26.513 -0.427 1.00 0.00 C ATOM 730 O GLN A 45 -4.804 -27.644 0.052 1.00 0.00 O ATOM 731 CB GLN A 45 -4.425 -24.475 0.938 1.00 0.00 C ATOM 732 CG GLN A 45 -3.688 -24.640 2.268 1.00 0.00 C ATOM 733 CD GLN A 45 -2.252 -24.147 2.132 1.00 0.00 C ATOM 734 OE1 GLN A 45 -2.021 -22.962 1.890 1.00 0.00 O ATOM 735 NE2 GLN A 45 -1.266 -24.990 2.275 1.00 0.00 N ATOM 0 H GLN A 45 -3.494 -23.706 -1.211 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.964 -25.933 0.323 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.327 -23.450 0.581 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.490 -24.664 1.075 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.201 -24.080 3.050 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.695 -25.687 2.570 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.459 -25.971 2.475 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.302 -24.668 2.186 1.00 0.00 H new ATOM 744 N LYS A 46 -5.862 -26.144 -1.251 1.00 0.00 N ATOM 745 CA LYS A 46 -6.911 -27.077 -1.641 1.00 0.00 C ATOM 746 C LYS A 46 -6.310 -28.321 -2.288 1.00 0.00 C ATOM 747 O LYS A 46 -6.596 -29.445 -1.878 1.00 0.00 O ATOM 748 CB LYS A 46 -7.871 -26.403 -2.623 1.00 0.00 C ATOM 749 CG LYS A 46 -9.295 -26.902 -2.372 1.00 0.00 C ATOM 750 CD LYS A 46 -10.245 -26.275 -3.393 1.00 0.00 C ATOM 751 CE LYS A 46 -11.059 -25.167 -2.724 1.00 0.00 C ATOM 752 NZ LYS A 46 -10.156 -24.325 -1.888 1.00 0.00 N ATOM 0 H LYS A 46 -5.948 -25.213 -1.658 1.00 0.00 H new ATOM 0 HA LYS A 46 -7.457 -27.375 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -7.828 -25.320 -2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -7.573 -26.623 -3.648 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -9.329 -27.989 -2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -9.609 -26.643 -1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -9.678 -25.868 -4.230 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -10.912 -27.036 -3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -11.549 -24.554 -3.480 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -11.845 -25.601 -2.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -10.645 -23.446 -1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -9.895 -24.846 -1.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -9.297 -24.095 -2.428 1.00 0.00 H new