USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 174 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 26 TYR OH : rot 138:sc= 0.278 USER MOD Set 1.2: A 37 SER OG : rot 24:sc= 0.285 USER MOD Set 1.3: A 38 THR OG1 : rot -7:sc= 1.56 USER MOD Set 2.1: A 28 CYS SG : rot 110:sc= -0.771 USER MOD Set 2.2: A 31 CYS SG : rot 170:sc= 1.03 USER MOD Set 2.3: A 33 SER OG : rot -105:sc= 0.884 USER MOD Set 2.4: A 44 HIS : no HD1:sc= 0.498 K(o=0.76,f=-4.5!) USER MOD Set 2.5: A 48 HIS : no HD1:sc= -0.881 K(o=0.76,f=-0.65) USER MOD Single : A 27 GLN : amide:sc= -2.75 K(o=-2.7,f=-0.96) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0204) USER MOD Single : A 30 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.41) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -2.7 X(o=-2.7,f=-3.1!) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0549 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.29 X(o=-1.3,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 361 N TYR A 26 -8.450 -6.803 2.015 1.00 0.00 N ATOM 362 CA TYR A 26 -7.706 -5.812 2.784 1.00 0.00 C ATOM 363 C TYR A 26 -6.532 -5.266 1.978 1.00 0.00 C ATOM 364 O TYR A 26 -5.747 -6.026 1.413 1.00 0.00 O ATOM 365 CB TYR A 26 -7.201 -6.426 4.091 1.00 0.00 C ATOM 366 CG TYR A 26 -8.285 -6.626 5.125 1.00 0.00 C ATOM 367 CD1 TYR A 26 -9.515 -7.168 4.775 1.00 0.00 C ATOM 368 CD2 TYR A 26 -8.080 -6.271 6.453 1.00 0.00 C ATOM 369 CE1 TYR A 26 -10.509 -7.352 5.717 1.00 0.00 C ATOM 370 CE2 TYR A 26 -9.067 -6.452 7.402 1.00 0.00 C ATOM 371 CZ TYR A 26 -10.280 -6.993 7.029 1.00 0.00 C ATOM 372 OH TYR A 26 -11.267 -7.174 7.971 1.00 0.00 O ATOM 0 HA TYR A 26 -8.380 -4.986 3.014 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.735 -7.387 3.875 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -6.426 -5.783 4.509 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.698 -7.451 3.749 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.132 -5.846 6.748 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -11.460 -7.775 5.428 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.890 -6.172 8.430 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.871 -7.524 8.796 1.00 0.00 H new ATOM 382 N GLN A 27 -6.420 -3.942 1.931 1.00 0.00 N ATOM 383 CA GLN A 27 -5.342 -3.293 1.195 1.00 0.00 C ATOM 384 C GLN A 27 -4.257 -2.796 2.143 1.00 0.00 C ATOM 385 O GLN A 27 -4.383 -1.728 2.743 1.00 0.00 O ATOM 386 CB GLN A 27 -5.890 -2.126 0.371 1.00 0.00 C ATOM 387 CG GLN A 27 -4.890 -1.563 -0.626 1.00 0.00 C ATOM 388 CD GLN A 27 -4.459 -2.583 -1.661 1.00 0.00 C ATOM 389 OE1 GLN A 27 -5.292 -3.187 -2.338 1.00 0.00 O ATOM 390 NE2 GLN A 27 -3.153 -2.781 -1.790 1.00 0.00 N ATOM 0 H GLN A 27 -7.062 -3.299 2.394 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.901 -4.029 0.522 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.779 -2.457 -0.166 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.204 -1.331 1.047 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.331 -0.703 -1.131 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.012 -1.202 -0.090 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.498 -2.259 -1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.804 -3.456 -2.471 1.00 0.00 H new ATOM 399 N CYS A 28 -3.190 -3.578 2.276 1.00 0.00 N ATOM 400 CA CYS A 28 -2.083 -3.218 3.153 1.00 0.00 C ATOM 401 C CYS A 28 -1.520 -1.848 2.785 1.00 0.00 C ATOM 402 O CYS A 28 -1.251 -1.568 1.617 1.00 0.00 O ATOM 403 CB CYS A 28 -0.978 -4.274 3.072 1.00 0.00 C ATOM 404 SG CYS A 28 0.178 -4.249 4.480 1.00 0.00 S ATOM 0 H CYS A 28 -3.069 -4.465 1.787 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.461 -3.173 4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.437 -5.261 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.415 -4.126 2.151 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.007 -5.307 5.212 1.00 0.00 H new ATOM 409 N LYS A 29 -1.346 -0.997 3.791 1.00 0.00 N ATOM 410 CA LYS A 29 -0.814 0.343 3.576 1.00 0.00 C ATOM 411 C LYS A 29 0.704 0.358 3.726 1.00 0.00 C ATOM 412 O LYS A 29 1.311 1.416 3.895 1.00 0.00 O ATOM 413 CB LYS A 29 -1.445 1.329 4.563 1.00 0.00 C ATOM 414 CG LYS A 29 -0.802 1.306 5.939 1.00 0.00 C ATOM 415 CD LYS A 29 -1.231 0.085 6.735 1.00 0.00 C ATOM 416 CE LYS A 29 -0.865 0.221 8.205 1.00 0.00 C ATOM 417 NZ LYS A 29 -1.787 1.143 8.923 1.00 0.00 N ATOM 0 H LYS A 29 -1.566 -1.212 4.763 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.063 0.646 2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.372 2.337 4.154 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.506 1.101 4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.283 1.311 5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.074 2.210 6.484 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.308 -0.054 6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.757 -0.805 6.322 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.892 -0.761 8.678 1.00 0.00 H new ATOM 0 HE3 LYS A 29 0.157 0.589 8.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.591 1.105 9.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.645 2.114 8.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.771 0.855 8.749 1.00 0.00 H new ATOM 431 N HIS A 30 1.311 -0.823 3.663 1.00 0.00 N ATOM 432 CA HIS A 30 2.759 -0.945 3.790 1.00 0.00 C ATOM 433 C HIS A 30 3.385 -1.383 2.469 1.00 0.00 C ATOM 434 O HIS A 30 4.341 -0.771 1.991 1.00 0.00 O ATOM 435 CB HIS A 30 3.113 -1.945 4.891 1.00 0.00 C ATOM 436 CG HIS A 30 3.267 -1.318 6.243 1.00 0.00 C ATOM 437 ND1 HIS A 30 2.308 -0.504 6.808 1.00 0.00 N ATOM 438 CD2 HIS A 30 4.275 -1.390 7.143 1.00 0.00 C ATOM 439 CE1 HIS A 30 2.721 -0.102 7.997 1.00 0.00 C ATOM 440 NE2 HIS A 30 3.912 -0.626 8.224 1.00 0.00 N ATOM 0 H HIS A 30 0.823 -1.708 3.525 1.00 0.00 H new ATOM 0 HA HIS A 30 3.159 0.033 4.055 1.00 0.00 H new ATOM 0 HB2 HIS A 30 2.337 -2.709 4.940 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.042 -2.451 4.626 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.194 -1.945 7.031 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.177 0.545 8.669 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.471 -0.486 9.066 1.00 0.00 H new ATOM 448 N CYS A 31 2.841 -2.445 1.885 1.00 0.00 N ATOM 449 CA CYS A 31 3.347 -2.965 0.621 1.00 0.00 C ATOM 450 C CYS A 31 2.276 -2.893 -0.464 1.00 0.00 C ATOM 451 O CYS A 31 2.518 -3.258 -1.615 1.00 0.00 O ATOM 452 CB CYS A 31 3.817 -4.411 0.792 1.00 0.00 C ATOM 453 SG CYS A 31 2.573 -5.515 1.534 1.00 0.00 S ATOM 0 H CYS A 31 2.049 -2.962 2.267 1.00 0.00 H new ATOM 0 HA CYS A 31 4.192 -2.348 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.103 -4.806 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.712 -4.420 1.414 1.00 0.00 H new ATOM 0 HG CYS A 31 2.977 -6.747 1.443 1.00 0.00 H new ATOM 458 N ASP A 32 1.093 -2.419 -0.089 1.00 0.00 N ATOM 459 CA ASP A 32 -0.015 -2.297 -1.030 1.00 0.00 C ATOM 460 C ASP A 32 -0.458 -3.669 -1.528 1.00 0.00 C ATOM 461 O ASP A 32 -0.747 -3.847 -2.712 1.00 0.00 O ATOM 462 CB ASP A 32 0.388 -1.416 -2.214 1.00 0.00 C ATOM 463 CG ASP A 32 0.059 0.046 -1.985 1.00 0.00 C ATOM 464 OD1 ASP A 32 0.292 0.538 -0.862 1.00 0.00 O ATOM 465 OD2 ASP A 32 -0.433 0.699 -2.930 1.00 0.00 O ATOM 0 H ASP A 32 0.876 -2.113 0.860 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.852 -1.832 -0.510 1.00 0.00 H new ATOM 0 HB2 ASP A 32 1.458 -1.521 -2.394 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -0.122 -1.764 -3.112 1.00 0.00 H new ATOM 470 N SER A 33 -0.509 -4.636 -0.618 1.00 0.00 N ATOM 471 CA SER A 33 -0.912 -5.993 -0.966 1.00 0.00 C ATOM 472 C SER A 33 -2.408 -6.190 -0.740 1.00 0.00 C ATOM 473 O SER A 33 -3.101 -5.288 -0.269 1.00 0.00 O ATOM 474 CB SER A 33 -0.121 -7.010 -0.141 1.00 0.00 C ATOM 475 OG SER A 33 -0.348 -6.828 1.246 1.00 0.00 O ATOM 0 H SER A 33 -0.276 -4.505 0.366 1.00 0.00 H new ATOM 0 HA SER A 33 -0.698 -6.149 -2.023 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.409 -8.021 -0.430 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.943 -6.908 -0.355 1.00 0.00 H new ATOM 0 HG SER A 33 0.439 -6.409 1.654 1.00 0.00 H new ATOM 481 N LYS A 34 -2.900 -7.377 -1.079 1.00 0.00 N ATOM 482 CA LYS A 34 -4.313 -7.696 -0.913 1.00 0.00 C ATOM 483 C LYS A 34 -4.489 -9.008 -0.155 1.00 0.00 C ATOM 484 O LYS A 34 -4.034 -10.062 -0.603 1.00 0.00 O ATOM 485 CB LYS A 34 -5.000 -7.787 -2.277 1.00 0.00 C ATOM 486 CG LYS A 34 -5.419 -6.439 -2.837 1.00 0.00 C ATOM 487 CD LYS A 34 -6.483 -6.588 -3.912 1.00 0.00 C ATOM 488 CE LYS A 34 -5.865 -6.869 -5.273 1.00 0.00 C ATOM 489 NZ LYS A 34 -6.901 -7.029 -6.331 1.00 0.00 N ATOM 0 H LYS A 34 -2.340 -8.134 -1.471 1.00 0.00 H new ATOM 0 HA LYS A 34 -4.775 -6.897 -0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.325 -8.271 -2.983 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.880 -8.424 -2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -5.800 -5.812 -2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.549 -5.930 -3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -7.161 -7.399 -3.645 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.080 -5.677 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.194 -6.053 -5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.260 -7.774 -5.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.439 -7.219 -7.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.526 -7.823 -6.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.462 -6.156 -6.402 1.00 0.00 H new ATOM 503 N LEU A 35 -5.152 -8.938 0.993 1.00 0.00 N ATOM 504 CA LEU A 35 -5.390 -10.122 1.813 1.00 0.00 C ATOM 505 C LEU A 35 -6.884 -10.391 1.960 1.00 0.00 C ATOM 506 O LEU A 35 -7.687 -9.461 2.035 1.00 0.00 O ATOM 507 CB LEU A 35 -4.754 -9.947 3.193 1.00 0.00 C ATOM 508 CG LEU A 35 -3.233 -10.097 3.255 1.00 0.00 C ATOM 509 CD1 LEU A 35 -2.570 -9.271 2.163 1.00 0.00 C ATOM 510 CD2 LEU A 35 -2.712 -9.690 4.625 1.00 0.00 C ATOM 0 H LEU A 35 -5.535 -8.075 1.378 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.933 -10.977 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.017 -8.959 3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.199 -10.675 3.871 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.984 -11.145 3.091 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.488 -9.390 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.919 -9.610 1.188 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.827 -8.220 2.295 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.628 -9.803 4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.973 -8.650 4.819 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -3.161 -10.325 5.389 1.00 0.00 H new ATOM 522 N GLN A 36 -7.249 -11.668 2.002 1.00 0.00 N ATOM 523 CA GLN A 36 -8.647 -12.059 2.142 1.00 0.00 C ATOM 524 C GLN A 36 -9.318 -11.285 3.272 1.00 0.00 C ATOM 525 O GLN A 36 -10.367 -10.671 3.080 1.00 0.00 O ATOM 526 CB GLN A 36 -8.754 -13.562 2.404 1.00 0.00 C ATOM 527 CG GLN A 36 -8.821 -14.397 1.135 1.00 0.00 C ATOM 528 CD GLN A 36 -7.452 -14.832 0.650 1.00 0.00 C ATOM 529 OE1 GLN A 36 -7.055 -15.984 0.827 1.00 0.00 O ATOM 530 NE2 GLN A 36 -6.722 -13.910 0.034 1.00 0.00 N ATOM 0 H GLN A 36 -6.596 -12.450 1.941 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.160 -11.822 1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.895 -13.882 2.995 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -9.643 -13.756 3.004 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.435 -15.279 1.317 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -9.314 -13.822 0.351 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.091 -12.967 -0.091 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.792 -14.144 -0.314 1.00 0.00 H new ATOM 539 N SER A 37 -8.705 -11.319 4.452 1.00 0.00 N ATOM 540 CA SER A 37 -9.246 -10.624 5.614 1.00 0.00 C ATOM 541 C SER A 37 -8.195 -10.506 6.714 1.00 0.00 C ATOM 542 O SER A 37 -7.076 -11.002 6.576 1.00 0.00 O ATOM 543 CB SER A 37 -10.478 -11.359 6.147 1.00 0.00 C ATOM 544 OG SER A 37 -11.294 -10.494 6.916 1.00 0.00 O ATOM 0 H SER A 37 -7.834 -11.820 4.628 1.00 0.00 H new ATOM 0 HA SER A 37 -9.537 -9.620 5.303 1.00 0.00 H new ATOM 0 HB2 SER A 37 -11.054 -11.762 5.314 1.00 0.00 H new ATOM 0 HB3 SER A 37 -10.164 -12.206 6.757 1.00 0.00 H new ATOM 0 HG SER A 37 -11.136 -9.566 6.643 1.00 0.00 H new ATOM 550 N THR A 38 -8.563 -9.846 7.807 1.00 0.00 N ATOM 551 CA THR A 38 -7.654 -9.661 8.931 1.00 0.00 C ATOM 552 C THR A 38 -6.864 -10.934 9.215 1.00 0.00 C ATOM 553 O THR A 38 -5.636 -10.909 9.293 1.00 0.00 O ATOM 554 CB THR A 38 -8.413 -9.247 10.206 1.00 0.00 C ATOM 555 OG1 THR A 38 -9.245 -8.113 9.934 1.00 0.00 O ATOM 556 CG2 THR A 38 -7.442 -8.912 11.329 1.00 0.00 C ATOM 0 H THR A 38 -9.485 -9.430 7.938 1.00 0.00 H new ATOM 0 HA THR A 38 -6.965 -8.864 8.652 1.00 0.00 H new ATOM 0 HB THR A 38 -9.034 -10.086 10.522 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.064 -7.784 9.029 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.001 -8.622 12.219 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.830 -9.785 11.553 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.799 -8.088 11.020 1.00 0.00 H new ATOM 564 N ALA A 39 -7.577 -12.045 9.367 1.00 0.00 N ATOM 565 CA ALA A 39 -6.942 -13.329 9.639 1.00 0.00 C ATOM 566 C ALA A 39 -5.615 -13.453 8.897 1.00 0.00 C ATOM 567 O ALA A 39 -4.646 -13.996 9.427 1.00 0.00 O ATOM 568 CB ALA A 39 -7.872 -14.470 9.257 1.00 0.00 C ATOM 0 H ALA A 39 -8.595 -12.082 9.306 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.737 -13.386 10.708 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.384 -15.422 9.466 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.792 -14.399 9.837 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.107 -14.408 8.194 1.00 0.00 H new ATOM 574 N GLU A 40 -5.581 -12.948 7.668 1.00 0.00 N ATOM 575 CA GLU A 40 -4.373 -13.005 6.853 1.00 0.00 C ATOM 576 C GLU A 40 -3.425 -11.863 7.204 1.00 0.00 C ATOM 577 O GLU A 40 -2.208 -12.046 7.263 1.00 0.00 O ATOM 578 CB GLU A 40 -4.731 -12.947 5.366 1.00 0.00 C ATOM 579 CG GLU A 40 -4.956 -14.313 4.740 1.00 0.00 C ATOM 580 CD GLU A 40 -5.046 -14.253 3.227 1.00 0.00 C ATOM 581 OE1 GLU A 40 -4.500 -13.297 2.638 1.00 0.00 O ATOM 582 OE2 GLU A 40 -5.662 -15.162 2.633 1.00 0.00 O ATOM 0 H GLU A 40 -6.375 -12.495 7.215 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.869 -13.949 7.062 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.632 -12.347 5.241 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -3.932 -12.437 4.828 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.141 -14.978 5.026 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.874 -14.744 5.138 1.00 0.00 H new ATOM 589 N LEU A 41 -3.990 -10.683 7.437 1.00 0.00 N ATOM 590 CA LEU A 41 -3.196 -9.509 7.782 1.00 0.00 C ATOM 591 C LEU A 41 -2.403 -9.746 9.063 1.00 0.00 C ATOM 592 O LEU A 41 -1.195 -9.511 9.112 1.00 0.00 O ATOM 593 CB LEU A 41 -4.102 -8.287 7.948 1.00 0.00 C ATOM 594 CG LEU A 41 -3.454 -6.930 7.674 1.00 0.00 C ATOM 595 CD1 LEU A 41 -3.064 -6.811 6.209 1.00 0.00 C ATOM 596 CD2 LEU A 41 -4.394 -5.801 8.071 1.00 0.00 C ATOM 0 H LEU A 41 -4.995 -10.514 7.393 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.493 -9.325 6.970 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.957 -8.400 7.281 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.490 -8.283 8.967 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.549 -6.852 8.277 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.604 -5.839 6.033 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.355 -7.599 5.956 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.953 -6.910 5.587 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.917 -4.842 7.869 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.316 -5.876 7.495 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.623 -5.875 9.134 1.00 0.00 H new ATOM 608 N THR A 42 -3.090 -10.215 10.101 1.00 0.00 N ATOM 609 CA THR A 42 -2.450 -10.485 11.382 1.00 0.00 C ATOM 610 C THR A 42 -1.142 -11.246 11.194 1.00 0.00 C ATOM 611 O THR A 42 -0.177 -11.031 11.927 1.00 0.00 O ATOM 612 CB THR A 42 -3.373 -11.296 12.311 1.00 0.00 C ATOM 613 OG1 THR A 42 -4.651 -10.658 12.410 1.00 0.00 O ATOM 614 CG2 THR A 42 -2.761 -11.433 13.697 1.00 0.00 C ATOM 0 H THR A 42 -4.090 -10.415 10.079 1.00 0.00 H new ATOM 0 HA THR A 42 -2.242 -9.519 11.841 1.00 0.00 H new ATOM 0 HB THR A 42 -3.496 -12.292 11.885 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.233 -11.181 13.001 1.00 0.00 H new ATOM 0 HG21 THR A 42 -3.431 -12.009 14.335 1.00 0.00 H new ATOM 0 HG22 THR A 42 -1.802 -11.945 13.622 1.00 0.00 H new ATOM 0 HG23 THR A 42 -2.612 -10.443 14.128 1.00 0.00 H new ATOM 622 N SER A 43 -1.117 -12.136 10.207 1.00 0.00 N ATOM 623 CA SER A 43 0.072 -12.931 9.925 1.00 0.00 C ATOM 624 C SER A 43 1.026 -12.174 9.005 1.00 0.00 C ATOM 625 O SER A 43 2.236 -12.148 9.233 1.00 0.00 O ATOM 626 CB SER A 43 -0.320 -14.264 9.285 1.00 0.00 C ATOM 627 OG SER A 43 -1.294 -14.937 10.065 1.00 0.00 O ATOM 0 H SER A 43 -1.907 -12.324 9.589 1.00 0.00 H new ATOM 0 HA SER A 43 0.582 -13.125 10.869 1.00 0.00 H new ATOM 0 HB2 SER A 43 -0.710 -14.089 8.282 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.563 -14.894 9.178 1.00 0.00 H new ATOM 0 HG SER A 43 -1.529 -15.785 9.634 1.00 0.00 H new ATOM 633 N HIS A 44 0.472 -11.560 7.965 1.00 0.00 N ATOM 634 CA HIS A 44 1.273 -10.801 7.010 1.00 0.00 C ATOM 635 C HIS A 44 2.000 -9.652 7.703 1.00 0.00 C ATOM 636 O HIS A 44 3.230 -9.590 7.698 1.00 0.00 O ATOM 637 CB HIS A 44 0.387 -10.258 5.888 1.00 0.00 C ATOM 638 CG HIS A 44 1.085 -9.277 4.997 1.00 0.00 C ATOM 639 ND1 HIS A 44 2.046 -9.646 4.080 1.00 0.00 N ATOM 640 CD2 HIS A 44 0.955 -7.935 4.884 1.00 0.00 C ATOM 641 CE1 HIS A 44 2.479 -8.572 3.442 1.00 0.00 C ATOM 642 NE2 HIS A 44 1.832 -7.521 3.912 1.00 0.00 N ATOM 0 H HIS A 44 -0.527 -11.573 7.762 1.00 0.00 H new ATOM 0 HA HIS A 44 2.017 -11.472 6.582 1.00 0.00 H new ATOM 0 HB2 HIS A 44 0.026 -11.091 5.285 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.489 -9.779 6.327 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.286 -7.306 5.453 1.00 0.00 H new ATOM 0 HE1 HIS A 44 3.233 -8.557 2.669 1.00 0.00 H new ATOM 0 HE2 HIS A 44 1.963 -6.558 3.603 1.00 0.00 H new ATOM 650 N LEU A 45 1.232 -8.745 8.297 1.00 0.00 N ATOM 651 CA LEU A 45 1.803 -7.598 8.993 1.00 0.00 C ATOM 652 C LEU A 45 3.008 -8.013 9.831 1.00 0.00 C ATOM 653 O LEU A 45 4.079 -7.416 9.734 1.00 0.00 O ATOM 654 CB LEU A 45 0.748 -6.942 9.886 1.00 0.00 C ATOM 655 CG LEU A 45 -0.153 -5.907 9.211 1.00 0.00 C ATOM 656 CD1 LEU A 45 -1.306 -5.526 10.126 1.00 0.00 C ATOM 657 CD2 LEU A 45 0.649 -4.675 8.819 1.00 0.00 C ATOM 0 H LEU A 45 0.213 -8.782 8.310 1.00 0.00 H new ATOM 0 HA LEU A 45 2.135 -6.879 8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.117 -7.726 10.305 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.256 -6.462 10.722 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.566 -6.350 8.305 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.936 -4.789 9.629 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.897 -6.413 10.356 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.913 -5.103 11.050 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.009 -3.950 8.340 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.092 -4.230 9.710 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.440 -4.961 8.125 1.00 0.00 H new ATOM 669 N ASN A 46 2.825 -9.042 10.652 1.00 0.00 N ATOM 670 CA ASN A 46 3.897 -9.539 11.506 1.00 0.00 C ATOM 671 C ASN A 46 5.235 -9.506 10.773 1.00 0.00 C ATOM 672 O ASN A 46 6.262 -9.148 11.351 1.00 0.00 O ATOM 673 CB ASN A 46 3.591 -10.965 11.968 1.00 0.00 C ATOM 674 CG ASN A 46 2.696 -10.996 13.192 1.00 0.00 C ATOM 675 OD1 ASN A 46 2.774 -10.121 14.054 1.00 0.00 O ATOM 676 ND2 ASN A 46 1.841 -12.009 13.274 1.00 0.00 N ATOM 0 H ASN A 46 1.944 -9.548 10.744 1.00 0.00 H new ATOM 0 HA ASN A 46 3.964 -8.889 12.378 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.111 -11.512 11.156 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.525 -11.480 12.191 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.214 -12.084 14.075 1.00 0.00 H new ATOM 0 HD22 ASN A 46 1.811 -12.712 12.536 1.00 0.00 H new ATOM 683 N ILE A 47 5.215 -9.882 9.499 1.00 0.00 N ATOM 684 CA ILE A 47 6.425 -9.894 8.687 1.00 0.00 C ATOM 685 C ILE A 47 7.140 -8.548 8.745 1.00 0.00 C ATOM 686 O ILE A 47 8.348 -8.484 8.972 1.00 0.00 O ATOM 687 CB ILE A 47 6.114 -10.234 7.218 1.00 0.00 C ATOM 688 CG1 ILE A 47 5.439 -11.604 7.120 1.00 0.00 C ATOM 689 CG2 ILE A 47 7.388 -10.206 6.386 1.00 0.00 C ATOM 690 CD1 ILE A 47 4.722 -11.832 5.808 1.00 0.00 C ATOM 0 H ILE A 47 4.374 -10.182 9.007 1.00 0.00 H new ATOM 0 HA ILE A 47 7.074 -10.666 9.100 1.00 0.00 H new ATOM 0 HB ILE A 47 5.429 -9.483 6.825 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.192 -12.381 7.253 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.725 -11.708 7.937 1.00 0.00 H new ATOM 0 HG21 ILE A 47 7.151 -10.448 5.350 1.00 0.00 H new ATOM 0 HG22 ILE A 47 7.832 -9.212 6.434 1.00 0.00 H new ATOM 0 HG23 ILE A 47 8.094 -10.938 6.778 1.00 0.00 H new ATOM 0 HD11 ILE A 47 4.268 -12.823 5.809 1.00 0.00 H new ATOM 0 HD12 ILE A 47 3.946 -11.077 5.681 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.435 -11.761 4.987 1.00 0.00 H new ATOM 702 N HIS A 48 6.384 -7.474 8.541 1.00 0.00 N ATOM 703 CA HIS A 48 6.944 -6.128 8.573 1.00 0.00 C ATOM 704 C HIS A 48 7.684 -5.878 9.884 1.00 0.00 C ATOM 705 O HIS A 48 8.786 -5.332 9.891 1.00 0.00 O ATOM 706 CB HIS A 48 5.839 -5.088 8.391 1.00 0.00 C ATOM 707 CG HIS A 48 5.275 -5.049 7.004 1.00 0.00 C ATOM 708 ND1 HIS A 48 6.025 -5.316 5.879 1.00 0.00 N ATOM 709 CD2 HIS A 48 4.024 -4.775 6.564 1.00 0.00 C ATOM 710 CE1 HIS A 48 5.262 -5.205 4.806 1.00 0.00 C ATOM 711 NE2 HIS A 48 4.043 -4.878 5.195 1.00 0.00 N ATOM 0 H HIS A 48 5.382 -7.510 8.352 1.00 0.00 H new ATOM 0 HA HIS A 48 7.655 -6.038 7.752 1.00 0.00 H new ATOM 0 HB2 HIS A 48 5.034 -5.298 9.096 1.00 0.00 H new ATOM 0 HB3 HIS A 48 6.233 -4.103 8.642 1.00 0.00 H new ATOM 0 HD2 HIS A 48 3.171 -4.523 7.176 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.581 -5.356 3.785 1.00 0.00 H new ATOM 0 HE2 HIS A 48 3.245 -4.726 4.578 1.00 0.00 H new