USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 352 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 45 CYS SG : rot 5:sc= 0.912 USER MOD Set 1.2: A 48 CYS SG : rot -11:sc= -1.13 USER MOD Set 1.3: A 69 CYS SG : rot -18:sc= 0.647 USER MOD Set 1.4: A 72 CYS SG : rot -7:sc= -6.63! USER MOD Set 2.1: A 6 THR OG1 : rot 34:sc= 0.258 USER MOD Set 2.2: A 28 CYS SG : rot 40:sc= 0.601 USER MOD Set 2.3: A 31 CYS SG : rot -53:sc= 0.357 USER MOD Set 2.4: A 40 ASN : amide:sc= -0.714 K(o=-3.9,f=-3.1) USER MOD Set 2.5: A 53 HIS : no HE2:sc= -1.29 K(o=-3.9,f=-4.7) USER MOD Set 2.6: A 56 CYS SG : rot -170:sc= -3.12 USER MOD Set 3.1: A 5 GLN : amide:sc= -0.232 K(o=0.34,f=-1.6!) USER MOD Set 3.2: A 39 SER OG : rot 21:sc= 0.573 USER MOD Single : A 1 ALA N :NH3+ -121:sc= 1.66 (180deg=-0.412) USER MOD Single : A 3 THR OG1 : rot -140:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0482 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc= -0.07 K(o=-0.07,f=-3.3!) USER MOD Single : A 54 GLN : amide:sc= -0.809 K(o=-0.81,f=-0.14) USER MOD Single : A 57 TYR OH : rot 30:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.0133 X(o=-0.013,f=0) USER MOD Single : A 71 HIS : no HD1:sc= -0.0562 X(o=-0.056,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.276 -2.592 9.383 1.00 0.00 N ATOM 2 CA ALA A 1 -1.457 -2.461 8.146 1.00 0.00 C ATOM 3 C ALA A 1 -1.424 -1.016 7.654 1.00 0.00 C ATOM 4 O ALA A 1 -2.428 -0.302 7.723 1.00 0.00 O ATOM 5 CB ALA A 1 -1.990 -3.378 7.051 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.687 -2.974 10.150 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.640 -1.658 9.659 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.073 -3.236 9.205 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.437 -2.759 8.390 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.379 -3.268 6.155 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.952 -4.413 7.392 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.021 -3.110 6.822 1.00 0.00 H new ATOM 13 N ARG A 2 -0.262 -0.593 7.157 1.00 0.00 N ATOM 14 CA ARG A 2 -0.089 0.767 6.651 1.00 0.00 C ATOM 15 C ARG A 2 -0.796 0.939 5.307 1.00 0.00 C ATOM 16 O ARG A 2 -0.387 0.353 4.302 1.00 0.00 O ATOM 17 CB ARG A 2 1.401 1.103 6.502 1.00 0.00 C ATOM 18 CG ARG A 2 2.142 1.251 7.827 1.00 0.00 C ATOM 19 CD ARG A 2 2.563 -0.100 8.396 1.00 0.00 C ATOM 20 NE ARG A 2 4.014 -0.207 8.546 1.00 0.00 N ATOM 21 CZ ARG A 2 4.857 -0.447 7.537 1.00 0.00 C ATOM 22 NH1 ARG A 2 4.400 -0.621 6.300 1.00 0.00 N ATOM 23 NH2 ARG A 2 6.160 -0.522 7.771 1.00 0.00 N ATOM 0 H ARG A 2 0.574 -1.174 7.094 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.535 1.452 7.372 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.882 0.321 5.915 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.499 2.031 5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.024 1.875 7.682 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.503 1.764 8.545 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.087 -0.249 9.365 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.207 -0.895 7.741 1.00 0.00 H new ATOM 0 HE ARG A 2 4.407 -0.091 9.480 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.398 -0.572 6.115 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.051 -0.804 5.537 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.516 -0.397 8.719 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.806 -0.705 7.003 1.00 0.00 H new ATOM 37 N THR A 3 -1.860 1.742 5.298 1.00 0.00 N ATOM 38 CA THR A 3 -2.629 1.991 4.081 1.00 0.00 C ATOM 39 C THR A 3 -2.582 3.473 3.706 1.00 0.00 C ATOM 40 O THR A 3 -2.942 4.336 4.510 1.00 0.00 O ATOM 41 CB THR A 3 -4.088 1.542 4.269 1.00 0.00 C ATOM 42 OG1 THR A 3 -4.167 0.427 5.145 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.774 1.155 2.976 1.00 0.00 C ATOM 0 H THR A 3 -2.209 2.232 6.122 1.00 0.00 H new ATOM 0 HA THR A 3 -2.183 1.413 3.272 1.00 0.00 H new ATOM 0 HB THR A 3 -4.598 2.410 4.686 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.837 -0.205 4.810 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.799 0.849 3.185 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.781 2.009 2.298 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.236 0.328 2.512 1.00 0.00 H new ATOM 51 N LYS A 4 -2.139 3.760 2.480 1.00 0.00 N ATOM 52 CA LYS A 4 -2.049 5.137 1.996 1.00 0.00 C ATOM 53 C LYS A 4 -3.120 5.403 0.941 1.00 0.00 C ATOM 54 O LYS A 4 -3.328 4.588 0.040 1.00 0.00 O ATOM 55 CB LYS A 4 -0.658 5.417 1.414 1.00 0.00 C ATOM 56 CG LYS A 4 -0.143 6.821 1.700 1.00 0.00 C ATOM 57 CD LYS A 4 0.255 7.543 0.420 1.00 0.00 C ATOM 58 CE LYS A 4 0.891 8.897 0.710 1.00 0.00 C ATOM 59 NZ LYS A 4 2.371 8.804 0.861 1.00 0.00 N ATOM 0 H LYS A 4 -1.837 3.057 1.805 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.214 5.805 2.841 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.048 4.692 1.819 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.688 5.264 0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.913 7.393 2.217 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.716 6.765 2.369 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.955 6.926 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.625 7.682 -0.208 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.653 9.589 -0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.460 9.311 1.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.760 9.748 1.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.600 8.165 1.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.787 8.434 -0.017 1.00 0.00 H new ATOM 73 N GLN A 5 -3.799 6.544 1.059 1.00 0.00 N ATOM 74 CA GLN A 5 -4.853 6.911 0.116 1.00 0.00 C ATOM 75 C GLN A 5 -4.400 8.053 -0.789 1.00 0.00 C ATOM 76 O GLN A 5 -3.996 9.115 -0.312 1.00 0.00 O ATOM 77 CB GLN A 5 -6.124 7.310 0.873 1.00 0.00 C ATOM 78 CG GLN A 5 -7.386 7.268 0.017 1.00 0.00 C ATOM 79 CD GLN A 5 -8.419 8.305 0.429 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.201 9.082 1.360 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.554 8.323 -0.265 1.00 0.00 N ATOM 0 H GLN A 5 -3.638 7.229 1.798 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.069 6.044 -0.509 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.252 6.644 1.726 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.999 8.317 1.270 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.116 7.428 -1.027 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.830 6.275 0.083 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.695 7.662 -1.029 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.283 8.998 -0.033 1.00 0.00 H new ATOM 90 N THR A 6 -4.467 7.820 -2.098 1.00 0.00 N ATOM 91 CA THR A 6 -4.062 8.819 -3.082 1.00 0.00 C ATOM 92 C THR A 6 -5.159 9.035 -4.125 1.00 0.00 C ATOM 93 O THR A 6 -5.605 8.086 -4.775 1.00 0.00 O ATOM 94 CB THR A 6 -2.759 8.384 -3.763 1.00 0.00 C ATOM 95 OG1 THR A 6 -2.902 7.103 -4.353 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.580 8.321 -2.812 1.00 0.00 C ATOM 0 H THR A 6 -4.799 6.944 -2.502 1.00 0.00 H new ATOM 0 HA THR A 6 -3.896 9.764 -2.565 1.00 0.00 H new ATOM 0 HB THR A 6 -2.560 9.145 -4.517 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.819 6.995 -4.682 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.690 8.007 -3.357 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.411 9.306 -2.377 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.791 7.605 -2.018 1.00 0.00 H new ATOM 355 N ALA A 26 4.182 5.235 -1.803 1.00 0.00 N ATOM 356 CA ALA A 26 4.314 3.823 -2.165 1.00 0.00 C ATOM 357 C ALA A 26 4.035 3.601 -3.652 1.00 0.00 C ATOM 358 O ALA A 26 3.269 4.345 -4.266 1.00 0.00 O ATOM 359 CB ALA A 26 3.376 2.971 -1.320 1.00 0.00 C ATOM 0 HA ALA A 26 5.343 3.522 -1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.485 1.923 -1.600 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.625 3.093 -0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.346 3.287 -1.489 1.00 0.00 H new ATOM 365 N VAL A 27 4.661 2.568 -4.225 1.00 0.00 N ATOM 366 CA VAL A 27 4.481 2.245 -5.639 1.00 0.00 C ATOM 367 C VAL A 27 3.934 0.829 -5.818 1.00 0.00 C ATOM 368 O VAL A 27 4.607 -0.151 -5.498 1.00 0.00 O ATOM 369 CB VAL A 27 5.804 2.384 -6.427 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.141 3.852 -6.655 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.948 1.675 -5.707 1.00 0.00 C ATOM 0 H VAL A 27 5.296 1.943 -3.729 1.00 0.00 H new ATOM 0 HA VAL A 27 3.760 2.960 -6.035 1.00 0.00 H new ATOM 0 HB VAL A 27 5.670 1.906 -7.398 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.075 3.929 -7.211 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.340 4.325 -7.224 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.249 4.354 -5.694 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.866 1.789 -6.283 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.083 2.114 -4.718 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.713 0.616 -5.605 1.00 0.00 H new ATOM 381 N CYS A 28 2.704 0.729 -6.327 1.00 0.00 N ATOM 382 CA CYS A 28 2.063 -0.566 -6.541 1.00 0.00 C ATOM 383 C CYS A 28 2.790 -1.387 -7.609 1.00 0.00 C ATOM 384 O CYS A 28 3.416 -0.835 -8.517 1.00 0.00 O ATOM 385 CB CYS A 28 0.598 -0.372 -6.930 1.00 0.00 C ATOM 386 SG CYS A 28 -0.262 -1.916 -7.369 1.00 0.00 S ATOM 0 H CYS A 28 2.134 1.530 -6.598 1.00 0.00 H new ATOM 0 HA CYS A 28 2.115 -1.121 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.072 0.102 -6.101 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.545 0.314 -7.775 1.00 0.00 H new ATOM 0 HG CYS A 28 0.110 -2.865 -6.562 1.00 0.00 H new ATOM 391 N SER A 29 2.704 -2.714 -7.484 1.00 0.00 N ATOM 392 CA SER A 29 3.351 -3.631 -8.425 1.00 0.00 C ATOM 393 C SER A 29 2.344 -4.253 -9.398 1.00 0.00 C ATOM 394 O SER A 29 2.684 -4.531 -10.549 1.00 0.00 O ATOM 395 CB SER A 29 4.091 -4.735 -7.664 1.00 0.00 C ATOM 396 OG SER A 29 3.185 -5.670 -7.107 1.00 0.00 O ATOM 0 H SER A 29 2.190 -3.179 -6.736 1.00 0.00 H new ATOM 0 HA SER A 29 4.065 -3.051 -9.010 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.778 -5.247 -8.338 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.694 -4.292 -6.871 1.00 0.00 H new ATOM 0 HG SER A 29 3.684 -6.364 -6.629 1.00 0.00 H new ATOM 402 N ILE A 30 1.108 -4.474 -8.937 1.00 0.00 N ATOM 403 CA ILE A 30 0.073 -5.068 -9.780 1.00 0.00 C ATOM 404 C ILE A 30 -0.336 -4.111 -10.903 1.00 0.00 C ATOM 405 O ILE A 30 -0.724 -4.547 -11.988 1.00 0.00 O ATOM 406 CB ILE A 30 -1.182 -5.451 -8.953 1.00 0.00 C ATOM 407 CG1 ILE A 30 -0.920 -6.731 -8.150 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.400 -5.628 -9.857 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.456 -6.478 -6.731 1.00 0.00 C ATOM 0 H ILE A 30 0.804 -4.251 -7.989 1.00 0.00 H new ATOM 0 HA ILE A 30 0.497 -5.973 -10.215 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.393 -4.638 -8.258 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.833 -7.325 -8.123 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.168 -7.326 -8.668 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.266 -5.896 -9.252 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.600 -4.695 -10.384 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.204 -6.419 -10.581 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.292 -7.430 -6.227 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.475 -5.911 -6.748 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.217 -5.910 -6.195 1.00 0.00 H new ATOM 421 N CYS A 31 -0.259 -2.809 -10.629 1.00 0.00 N ATOM 422 CA CYS A 31 -0.634 -1.796 -11.606 1.00 0.00 C ATOM 423 C CYS A 31 0.363 -0.638 -11.621 1.00 0.00 C ATOM 424 O CYS A 31 1.070 -0.403 -10.638 1.00 0.00 O ATOM 425 CB CYS A 31 -2.044 -1.291 -11.289 1.00 0.00 C ATOM 426 SG CYS A 31 -2.110 -0.002 -10.000 1.00 0.00 S ATOM 0 H CYS A 31 0.061 -2.434 -9.736 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.621 -2.245 -12.599 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.490 -0.897 -12.202 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.657 -2.135 -10.973 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.494 -0.421 -8.935 1.00 0.00 H new ATOM 431 N MET A 32 0.410 0.085 -12.742 1.00 0.00 N ATOM 432 CA MET A 32 1.316 1.227 -12.887 1.00 0.00 C ATOM 433 C MET A 32 0.574 2.536 -12.611 1.00 0.00 C ATOM 434 O MET A 32 0.702 3.505 -13.364 1.00 0.00 O ATOM 435 CB MET A 32 1.927 1.255 -14.297 1.00 0.00 C ATOM 436 CG MET A 32 2.935 0.144 -14.561 1.00 0.00 C ATOM 437 SD MET A 32 4.271 0.667 -15.657 1.00 0.00 S ATOM 438 CE MET A 32 4.293 -0.673 -16.847 1.00 0.00 C ATOM 0 H MET A 32 -0.168 -0.100 -13.562 1.00 0.00 H new ATOM 0 HA MET A 32 2.121 1.119 -12.160 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.124 1.184 -15.031 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.415 2.217 -14.451 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.357 -0.192 -13.614 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.422 -0.711 -15.002 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.070 -0.488 -17.589 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.497 -1.612 -16.333 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.325 -0.734 -17.344 1.00 0.00 H new ATOM 524 N SER A 39 -9.697 7.465 -6.089 1.00 0.00 N ATOM 525 CA SER A 39 -8.853 7.318 -4.900 1.00 0.00 C ATOM 526 C SER A 39 -8.673 5.847 -4.528 1.00 0.00 C ATOM 527 O SER A 39 -9.648 5.146 -4.244 1.00 0.00 O ATOM 528 CB SER A 39 -9.444 8.097 -3.717 1.00 0.00 C ATOM 529 OG SER A 39 -10.687 7.553 -3.296 1.00 0.00 O ATOM 0 HA SER A 39 -7.872 7.731 -5.136 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.740 8.083 -2.885 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.581 9.140 -4.001 1.00 0.00 H new ATOM 0 HG SER A 39 -10.759 6.625 -3.603 1.00 0.00 H new ATOM 535 N ASN A 40 -7.420 5.389 -4.532 1.00 0.00 N ATOM 536 CA ASN A 40 -7.098 3.999 -4.195 1.00 0.00 C ATOM 537 C ASN A 40 -6.335 3.917 -2.870 1.00 0.00 C ATOM 538 O ASN A 40 -5.911 4.938 -2.325 1.00 0.00 O ATOM 539 CB ASN A 40 -6.270 3.355 -5.316 1.00 0.00 C ATOM 540 CG ASN A 40 -5.140 4.250 -5.794 1.00 0.00 C ATOM 541 OD1 ASN A 40 -5.194 4.805 -6.891 1.00 0.00 O ATOM 542 ND2 ASN A 40 -4.107 4.400 -4.969 1.00 0.00 N ATOM 0 H ASN A 40 -6.609 5.961 -4.765 1.00 0.00 H new ATOM 0 HA ASN A 40 -8.036 3.454 -4.086 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.856 2.411 -4.961 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.923 3.120 -6.156 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.322 4.993 -5.238 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.101 3.922 -4.068 1.00 0.00 H new ATOM 549 N VAL A 41 -6.154 2.695 -2.360 1.00 0.00 N ATOM 550 CA VAL A 41 -5.435 2.486 -1.103 1.00 0.00 C ATOM 551 C VAL A 41 -4.280 1.498 -1.277 1.00 0.00 C ATOM 552 O VAL A 41 -4.499 0.300 -1.472 1.00 0.00 O ATOM 553 CB VAL A 41 -6.365 1.985 0.029 1.00 0.00 C ATOM 554 CG1 VAL A 41 -7.319 3.085 0.469 1.00 0.00 C ATOM 555 CG2 VAL A 41 -7.134 0.741 -0.400 1.00 0.00 C ATOM 0 H VAL A 41 -6.495 1.839 -2.798 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.038 3.460 -0.818 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.740 1.714 0.880 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.963 2.711 1.265 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.747 3.938 0.835 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.931 3.396 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.779 0.412 0.415 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.743 0.973 -1.273 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.431 -0.054 -0.649 1.00 0.00 H new ATOM 565 N ILE A 42 -3.051 2.006 -1.193 1.00 0.00 N ATOM 566 CA ILE A 42 -1.863 1.167 -1.327 1.00 0.00 C ATOM 567 C ILE A 42 -1.480 0.574 0.030 1.00 0.00 C ATOM 568 O ILE A 42 -1.840 1.122 1.075 1.00 0.00 O ATOM 569 CB ILE A 42 -0.671 1.959 -1.920 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.356 1.007 -2.543 1.00 0.00 C ATOM 571 CG2 ILE A 42 -0.015 2.837 -0.859 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.687 1.336 -3.984 1.00 0.00 C ATOM 0 H ILE A 42 -2.853 2.994 -1.033 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.102 0.358 -2.018 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.057 2.609 -2.705 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.272 1.036 -1.952 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.026 -0.013 -2.490 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.819 3.382 -1.302 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.746 3.546 -0.470 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.352 2.212 -0.045 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.420 0.622 -4.361 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -0.219 1.279 -4.588 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.099 2.344 -4.042 1.00 0.00 H new ATOM 584 N LEU A 43 -0.762 -0.549 0.016 1.00 0.00 N ATOM 585 CA LEU A 43 -0.356 -1.205 1.254 1.00 0.00 C ATOM 586 C LEU A 43 1.134 -1.511 1.254 1.00 0.00 C ATOM 587 O LEU A 43 1.638 -2.188 0.360 1.00 0.00 O ATOM 588 CB LEU A 43 -1.157 -2.491 1.459 1.00 0.00 C ATOM 589 CG LEU A 43 -2.650 -2.276 1.707 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.367 -3.606 1.855 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.866 -1.413 2.940 1.00 0.00 C ATOM 0 H LEU A 43 -0.452 -1.019 -0.834 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.560 -0.522 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.035 -3.124 0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.736 -3.035 2.304 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.069 -1.757 0.845 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.428 -3.430 2.031 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.242 -4.190 0.943 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.946 -4.155 2.698 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.934 -1.270 3.102 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.430 -1.905 3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.388 -0.444 2.794 1.00 0.00 H new ATOM 603 N PHE A 44 1.825 -1.002 2.267 1.00 0.00 N ATOM 604 CA PHE A 44 3.265 -1.204 2.400 1.00 0.00 C ATOM 605 C PHE A 44 3.573 -2.273 3.447 1.00 0.00 C ATOM 606 O PHE A 44 2.881 -2.370 4.462 1.00 0.00 O ATOM 607 CB PHE A 44 3.936 0.116 2.789 1.00 0.00 C ATOM 608 CG PHE A 44 5.196 0.411 2.025 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.155 0.634 0.660 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.418 0.476 2.676 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.309 0.915 -0.045 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.575 0.755 1.977 1.00 0.00 C ATOM 613 CZ PHE A 44 7.522 0.976 0.614 1.00 0.00 C ATOM 0 H PHE A 44 1.410 -0.443 3.013 1.00 0.00 H new ATOM 0 HA PHE A 44 3.656 -1.544 1.441 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.229 0.931 2.632 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.166 0.094 3.854 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.210 0.588 0.140 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.465 0.307 3.742 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.263 1.087 -1.110 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.521 0.801 2.495 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.426 1.196 0.065 1.00 0.00 H new ATOM 623 N CYS A 45 4.615 -3.070 3.202 1.00 0.00 N ATOM 624 CA CYS A 45 4.996 -4.121 4.143 1.00 0.00 C ATOM 625 C CYS A 45 5.656 -3.530 5.391 1.00 0.00 C ATOM 626 O CYS A 45 6.254 -2.453 5.337 1.00 0.00 O ATOM 627 CB CYS A 45 5.936 -5.129 3.484 1.00 0.00 C ATOM 628 SG CYS A 45 6.085 -6.686 4.415 1.00 0.00 S ATOM 0 H CYS A 45 5.203 -3.008 2.371 1.00 0.00 H new ATOM 0 HA CYS A 45 4.085 -4.638 4.444 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.577 -5.348 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.924 -4.680 3.379 1.00 0.00 H new ATOM 0 HG CYS A 45 5.264 -6.670 5.422 1.00 0.00 H new ATOM 633 N ASP A 46 5.542 -4.241 6.514 1.00 0.00 N ATOM 634 CA ASP A 46 6.123 -3.786 7.778 1.00 0.00 C ATOM 635 C ASP A 46 7.599 -4.178 7.912 1.00 0.00 C ATOM 636 O ASP A 46 8.310 -3.630 8.757 1.00 0.00 O ATOM 637 CB ASP A 46 5.326 -4.335 8.966 1.00 0.00 C ATOM 638 CG ASP A 46 4.812 -3.236 9.885 1.00 0.00 C ATOM 639 OD1 ASP A 46 5.541 -2.243 10.100 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.678 -3.370 10.387 1.00 0.00 O ATOM 0 H ASP A 46 5.053 -5.134 6.574 1.00 0.00 H new ATOM 0 HA ASP A 46 6.069 -2.697 7.779 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.482 -4.917 8.595 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.956 -5.016 9.538 1.00 0.00 H new ATOM 645 N MET A 47 8.066 -5.110 7.074 1.00 0.00 N ATOM 646 CA MET A 47 9.460 -5.538 7.108 1.00 0.00 C ATOM 647 C MET A 47 10.050 -5.510 5.699 1.00 0.00 C ATOM 648 O MET A 47 11.119 -6.073 5.449 1.00 0.00 O ATOM 649 CB MET A 47 9.566 -6.947 7.707 1.00 0.00 C ATOM 650 CG MET A 47 10.804 -7.160 8.562 1.00 0.00 C ATOM 651 SD MET A 47 11.335 -8.884 8.598 1.00 0.00 S ATOM 652 CE MET A 47 11.474 -9.165 10.362 1.00 0.00 C ATOM 0 H MET A 47 7.498 -5.578 6.368 1.00 0.00 H new ATOM 0 HA MET A 47 10.027 -4.851 7.737 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.680 -7.142 8.312 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.566 -7.677 6.897 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.616 -6.542 8.179 1.00 0.00 H new ATOM 0 HG3 MET A 47 10.600 -6.825 9.579 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.795 -10.191 10.543 1.00 0.00 H new ATOM 0 HE2 MET A 47 12.206 -8.476 10.784 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.506 -8.999 10.834 1.00 0.00 H new ATOM 662 N CYS A 48 9.325 -4.863 4.779 1.00 0.00 N ATOM 663 CA CYS A 48 9.735 -4.775 3.393 1.00 0.00 C ATOM 664 C CYS A 48 9.233 -3.478 2.748 1.00 0.00 C ATOM 665 O CYS A 48 8.664 -2.615 3.420 1.00 0.00 O ATOM 666 CB CYS A 48 9.168 -5.973 2.634 1.00 0.00 C ATOM 667 SG CYS A 48 9.470 -7.589 3.416 1.00 0.00 S ATOM 0 H CYS A 48 8.444 -4.392 4.983 1.00 0.00 H new ATOM 0 HA CYS A 48 10.824 -4.776 3.349 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.093 -5.836 2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.596 -5.985 1.632 1.00 0.00 H new ATOM 0 HG CYS A 48 10.327 -7.449 4.384 1.00 0.00 H new ATOM 672 N ASN A 49 9.425 -3.373 1.430 1.00 0.00 N ATOM 673 CA ASN A 49 8.977 -2.213 0.659 1.00 0.00 C ATOM 674 C ASN A 49 7.821 -2.599 -0.271 1.00 0.00 C ATOM 675 O ASN A 49 7.369 -1.785 -1.080 1.00 0.00 O ATOM 676 CB ASN A 49 10.127 -1.632 -0.175 1.00 0.00 C ATOM 677 CG ASN A 49 11.327 -1.218 0.659 1.00 0.00 C ATOM 678 OD1 ASN A 49 11.325 -1.333 1.884 1.00 0.00 O ATOM 679 ND2 ASN A 49 12.366 -0.726 -0.011 1.00 0.00 N ATOM 0 H ASN A 49 9.893 -4.086 0.871 1.00 0.00 H new ATOM 0 HA ASN A 49 8.635 -1.457 1.366 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.443 -2.372 -0.910 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.763 -0.767 -0.729 1.00 0.00 H new ATOM 0 HD21 ASN A 49 13.202 -0.427 0.492 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.327 -0.648 -1.027 1.00 0.00 H new ATOM 686 N LEU A 50 7.355 -3.849 -0.160 1.00 0.00 N ATOM 687 CA LEU A 50 6.266 -4.349 -0.989 1.00 0.00 C ATOM 688 C LEU A 50 5.030 -3.465 -0.859 1.00 0.00 C ATOM 689 O LEU A 50 4.355 -3.466 0.172 1.00 0.00 O ATOM 690 CB LEU A 50 5.935 -5.793 -0.599 1.00 0.00 C ATOM 691 CG LEU A 50 5.487 -6.699 -1.751 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.449 -6.006 -2.622 1.00 0.00 C ATOM 693 CD2 LEU A 50 6.686 -7.132 -2.585 1.00 0.00 C ATOM 0 H LEU A 50 7.722 -4.532 0.502 1.00 0.00 H new ATOM 0 HA LEU A 50 6.586 -4.326 -2.031 1.00 0.00 H new ATOM 0 HB2 LEU A 50 6.815 -6.236 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.148 -5.776 0.155 1.00 0.00 H new ATOM 0 HG LEU A 50 5.024 -7.588 -1.322 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.150 -6.672 -3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.577 -5.754 -2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.876 -5.095 -3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 50 6.350 -7.775 -3.399 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.179 -6.252 -2.998 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.388 -7.680 -1.956 1.00 0.00 H new ATOM 705 N ALA A 51 4.747 -2.707 -1.916 1.00 0.00 N ATOM 706 CA ALA A 51 3.602 -1.809 -1.935 1.00 0.00 C ATOM 707 C ALA A 51 2.590 -2.249 -2.984 1.00 0.00 C ATOM 708 O ALA A 51 2.880 -2.210 -4.177 1.00 0.00 O ATOM 709 CB ALA A 51 4.047 -0.381 -2.209 1.00 0.00 C ATOM 0 H ALA A 51 5.300 -2.699 -2.773 1.00 0.00 H new ATOM 0 HA ALA A 51 3.127 -1.847 -0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.177 0.276 -2.219 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.736 -0.058 -1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.548 -0.335 -3.176 1.00 0.00 H new ATOM 715 N VAL A 52 1.408 -2.674 -2.539 1.00 0.00 N ATOM 716 CA VAL A 52 0.362 -3.116 -3.462 1.00 0.00 C ATOM 717 C VAL A 52 -1.028 -2.776 -2.933 1.00 0.00 C ATOM 718 O VAL A 52 -1.330 -3.030 -1.766 1.00 0.00 O ATOM 719 CB VAL A 52 0.438 -4.636 -3.738 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.678 -4.980 -4.550 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.409 -5.432 -2.440 1.00 0.00 C ATOM 0 H VAL A 52 1.151 -2.722 -1.553 1.00 0.00 H new ATOM 0 HA VAL A 52 0.534 -2.581 -4.396 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.440 -4.911 -4.322 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.708 -6.055 -4.731 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.647 -4.453 -5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.569 -4.680 -3.998 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.464 -6.497 -2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.259 -5.148 -1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.517 -5.221 -1.905 1.00 0.00 H new ATOM 731 N HIS A 53 -1.884 -2.223 -3.796 1.00 0.00 N ATOM 732 CA HIS A 53 -3.251 -1.886 -3.389 1.00 0.00 C ATOM 733 C HIS A 53 -3.989 -3.149 -2.940 1.00 0.00 C ATOM 734 O HIS A 53 -3.841 -4.207 -3.553 1.00 0.00 O ATOM 735 CB HIS A 53 -4.035 -1.223 -4.533 1.00 0.00 C ATOM 736 CG HIS A 53 -3.361 -0.028 -5.136 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.786 -0.087 -6.380 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.216 1.225 -4.641 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.308 1.122 -6.619 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.543 1.952 -5.592 1.00 0.00 N ATOM 0 H HIS A 53 -1.660 -2.002 -4.766 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.183 -1.178 -2.563 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.206 -1.962 -5.316 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -5.014 -0.923 -4.160 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.737 -0.899 -6.996 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.563 1.583 -3.683 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.794 1.405 -7.526 1.00 0.00 H new ATOM 748 N GLN A 54 -4.785 -3.036 -1.875 1.00 0.00 N ATOM 749 CA GLN A 54 -5.547 -4.183 -1.364 1.00 0.00 C ATOM 750 C GLN A 54 -6.547 -4.698 -2.406 1.00 0.00 C ATOM 751 O GLN A 54 -7.008 -5.836 -2.320 1.00 0.00 O ATOM 752 CB GLN A 54 -6.285 -3.827 -0.067 1.00 0.00 C ATOM 753 CG GLN A 54 -7.022 -2.494 -0.108 1.00 0.00 C ATOM 754 CD GLN A 54 -8.476 -2.616 0.311 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.380 -2.180 -0.405 1.00 0.00 O ATOM 756 NE2 GLN A 54 -8.713 -3.207 1.479 1.00 0.00 N ATOM 0 H GLN A 54 -4.920 -2.171 -1.352 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.829 -4.975 -1.151 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -7.001 -4.617 0.158 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.566 -3.806 0.752 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.517 -1.784 0.547 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -6.972 -2.087 -1.118 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -7.936 -3.554 2.042 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.671 -3.313 1.812 1.00 0.00 H new ATOM 765 N GLU A 55 -6.856 -3.864 -3.399 1.00 0.00 N ATOM 766 CA GLU A 55 -7.769 -4.239 -4.472 1.00 0.00 C ATOM 767 C GLU A 55 -6.984 -4.888 -5.606 1.00 0.00 C ATOM 768 O GLU A 55 -7.507 -5.705 -6.364 1.00 0.00 O ATOM 769 CB GLU A 55 -8.517 -3.005 -4.979 1.00 0.00 C ATOM 770 CG GLU A 55 -9.809 -3.328 -5.714 1.00 0.00 C ATOM 771 CD GLU A 55 -10.818 -2.197 -5.655 1.00 0.00 C ATOM 772 OE1 GLU A 55 -10.459 -1.056 -6.019 1.00 0.00 O ATOM 773 OE2 GLU A 55 -11.971 -2.453 -5.247 1.00 0.00 O ATOM 0 H GLU A 55 -6.483 -2.918 -3.480 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.499 -4.954 -4.092 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.744 -2.356 -4.133 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.862 -2.443 -5.645 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.582 -3.552 -6.756 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.252 -4.226 -5.284 1.00 0.00 H new ATOM 780 N CYS A 56 -5.716 -4.499 -5.700 1.00 0.00 N ATOM 781 CA CYS A 56 -4.808 -5.001 -6.707 1.00 0.00 C ATOM 782 C CYS A 56 -4.304 -6.389 -6.327 1.00 0.00 C ATOM 783 O CYS A 56 -4.199 -7.279 -7.172 1.00 0.00 O ATOM 784 CB CYS A 56 -3.634 -4.034 -6.836 1.00 0.00 C ATOM 785 SG CYS A 56 -3.563 -3.137 -8.416 1.00 0.00 S ATOM 0 H CYS A 56 -5.293 -3.819 -5.069 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.330 -5.079 -7.661 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.686 -3.309 -6.024 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.706 -4.591 -6.707 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.433 -2.501 -8.503 1.00 0.00 H new ATOM 790 N TYR A 57 -3.994 -6.564 -5.044 1.00 0.00 N ATOM 791 CA TYR A 57 -3.500 -7.839 -4.538 1.00 0.00 C ATOM 792 C TYR A 57 -4.648 -8.813 -4.259 1.00 0.00 C ATOM 793 O TYR A 57 -4.464 -10.031 -4.323 1.00 0.00 O ATOM 794 CB TYR A 57 -2.675 -7.624 -3.268 1.00 0.00 C ATOM 795 CG TYR A 57 -1.658 -8.716 -3.009 1.00 0.00 C ATOM 796 CD1 TYR A 57 -0.407 -8.684 -3.613 1.00 0.00 C ATOM 797 CD2 TYR A 57 -1.951 -9.778 -2.163 1.00 0.00 C ATOM 798 CE1 TYR A 57 0.526 -9.677 -3.377 1.00 0.00 C ATOM 799 CE2 TYR A 57 -1.024 -10.775 -1.921 1.00 0.00 C ATOM 800 CZ TYR A 57 0.211 -10.721 -2.530 1.00 0.00 C ATOM 801 OH TYR A 57 1.136 -11.710 -2.289 1.00 0.00 O ATOM 0 H TYR A 57 -4.077 -5.835 -4.335 1.00 0.00 H new ATOM 0 HA TYR A 57 -2.865 -8.277 -5.308 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.157 -6.667 -3.340 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.349 -7.558 -2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.159 -7.870 -4.278 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -2.919 -9.826 -1.686 1.00 0.00 H new ATOM 0 HE1 TYR A 57 1.495 -9.636 -3.852 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.267 -11.592 -1.258 1.00 0.00 H new ATOM 0 HH TYR A 57 2.040 -11.337 -2.360 1.00 0.00 H new ATOM 811 N GLY A 58 -5.825 -8.273 -3.938 1.00 0.00 N ATOM 812 CA GLY A 58 -6.980 -9.108 -3.644 1.00 0.00 C ATOM 813 C GLY A 58 -7.141 -9.372 -2.157 1.00 0.00 C ATOM 814 O GLY A 58 -7.576 -10.454 -1.756 1.00 0.00 O ATOM 0 H GLY A 58 -5.998 -7.270 -3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.880 -8.625 -4.024 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.882 -10.058 -4.170 1.00 0.00 H new ATOM 818 N VAL A 59 -6.792 -8.380 -1.336 1.00 0.00 N ATOM 819 CA VAL A 59 -6.899 -8.504 0.114 1.00 0.00 C ATOM 820 C VAL A 59 -8.357 -8.386 0.559 1.00 0.00 C ATOM 821 O VAL A 59 -9.047 -7.435 0.193 1.00 0.00 O ATOM 822 CB VAL A 59 -6.051 -7.432 0.836 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.016 -7.692 2.333 1.00 0.00 C ATOM 824 CG2 VAL A 59 -4.640 -7.388 0.265 1.00 0.00 C ATOM 0 H VAL A 59 -6.432 -7.480 -1.654 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.517 -9.488 0.385 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.517 -6.461 0.670 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.414 -6.926 2.821 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.030 -7.665 2.731 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.579 -8.672 2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.060 -6.627 0.787 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.164 -8.360 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.685 -7.145 -0.797 1.00 0.00 H new ATOM 834 N PRO A 60 -8.849 -9.364 1.350 1.00 0.00 N ATOM 835 CA PRO A 60 -10.238 -9.373 1.831 1.00 0.00 C ATOM 836 C PRO A 60 -10.551 -8.210 2.774 1.00 0.00 C ATOM 837 O PRO A 60 -11.573 -7.539 2.622 1.00 0.00 O ATOM 838 CB PRO A 60 -10.361 -10.713 2.566 1.00 0.00 C ATOM 839 CG PRO A 60 -8.963 -11.095 2.918 1.00 0.00 C ATOM 840 CD PRO A 60 -8.095 -10.542 1.824 1.00 0.00 C ATOM 0 HA PRO A 60 -10.944 -9.258 1.009 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -10.980 -10.617 3.458 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -10.828 -11.468 1.933 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -8.679 -10.685 3.887 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -8.860 -12.178 2.988 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.109 -10.265 2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -7.942 -11.269 1.026 1.00 0.00 H new ATOM 848 N TYR A 61 -9.671 -7.974 3.746 1.00 0.00 N ATOM 849 CA TYR A 61 -9.858 -6.891 4.710 1.00 0.00 C ATOM 850 C TYR A 61 -8.530 -6.199 5.013 1.00 0.00 C ATOM 851 O TYR A 61 -7.511 -6.499 4.393 1.00 0.00 O ATOM 852 CB TYR A 61 -10.487 -7.427 6.003 1.00 0.00 C ATOM 853 CG TYR A 61 -9.594 -8.392 6.757 1.00 0.00 C ATOM 854 CD1 TYR A 61 -9.408 -9.688 6.299 1.00 0.00 C ATOM 855 CD2 TYR A 61 -8.935 -8.006 7.918 1.00 0.00 C ATOM 856 CE1 TYR A 61 -8.596 -10.577 6.976 1.00 0.00 C ATOM 857 CE2 TYR A 61 -8.120 -8.888 8.603 1.00 0.00 C ATOM 858 CZ TYR A 61 -7.951 -10.171 8.126 1.00 0.00 C ATOM 859 OH TYR A 61 -7.137 -11.051 8.802 1.00 0.00 O ATOM 0 H TYR A 61 -8.820 -8.519 3.887 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.534 -6.157 4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -10.732 -6.587 6.654 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -11.425 -7.926 5.761 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -9.907 -10.008 5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -9.062 -7.001 8.291 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -8.467 -11.584 6.607 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.619 -8.574 9.507 1.00 0.00 H new ATOM 0 HH TYR A 61 -6.758 -10.607 9.590 1.00 0.00 H new ATOM 869 N ILE A 62 -8.547 -5.278 5.973 1.00 0.00 N ATOM 870 CA ILE A 62 -7.339 -4.554 6.356 1.00 0.00 C ATOM 871 C ILE A 62 -7.051 -4.718 7.848 1.00 0.00 C ATOM 872 O ILE A 62 -7.625 -4.014 8.680 1.00 0.00 O ATOM 873 CB ILE A 62 -7.439 -3.049 6.017 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.806 -2.853 4.542 1.00 0.00 C ATOM 875 CG2 ILE A 62 -6.125 -2.346 6.331 1.00 0.00 C ATOM 876 CD1 ILE A 62 -8.495 -1.536 4.260 1.00 0.00 C ATOM 0 H ILE A 62 -9.381 -5.016 6.498 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.520 -4.985 5.780 1.00 0.00 H new ATOM 0 HB ILE A 62 -8.225 -2.610 6.631 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.900 -2.916 3.939 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.456 -3.669 4.226 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -6.211 -1.287 6.087 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.898 -2.457 7.391 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.324 -2.790 5.740 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -8.725 -1.466 3.197 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -9.419 -1.478 4.836 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.838 -0.714 4.544 1.00 0.00 H new ATOM 888 N PRO A 63 -6.153 -5.659 8.201 1.00 0.00 N ATOM 889 CA PRO A 63 -5.780 -5.919 9.599 1.00 0.00 C ATOM 890 C PRO A 63 -5.203 -4.680 10.284 1.00 0.00 C ATOM 891 O PRO A 63 -4.642 -3.805 9.625 1.00 0.00 O ATOM 892 CB PRO A 63 -4.709 -7.013 9.495 1.00 0.00 C ATOM 893 CG PRO A 63 -4.909 -7.631 8.155 1.00 0.00 C ATOM 894 CD PRO A 63 -5.431 -6.540 7.265 1.00 0.00 C ATOM 0 HA PRO A 63 -6.643 -6.207 10.199 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.707 -6.593 9.589 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.822 -7.751 10.289 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.973 -8.034 7.769 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -5.615 -8.460 8.210 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.623 -6.013 6.758 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.091 -6.933 6.491 1.00 0.00 H new ATOM 902 N GLU A 64 -5.340 -4.615 11.610 1.00 0.00 N ATOM 903 CA GLU A 64 -4.830 -3.480 12.379 1.00 0.00 C ATOM 904 C GLU A 64 -3.510 -3.826 13.076 1.00 0.00 C ATOM 905 O GLU A 64 -3.233 -3.344 14.178 1.00 0.00 O ATOM 906 CB GLU A 64 -5.870 -3.034 13.412 1.00 0.00 C ATOM 907 CG GLU A 64 -6.018 -1.523 13.511 1.00 0.00 C ATOM 908 CD GLU A 64 -7.206 -1.002 12.726 1.00 0.00 C ATOM 909 OE1 GLU A 64 -8.311 -0.923 13.305 1.00 0.00 O ATOM 910 OE2 GLU A 64 -7.032 -0.676 11.533 1.00 0.00 O ATOM 0 H GLU A 64 -5.798 -5.333 12.171 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.639 -2.662 11.684 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.836 -3.470 13.155 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.592 -3.429 14.389 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.126 -1.240 14.558 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.108 -1.048 13.145 1.00 0.00 H new ATOM 917 N GLY A 65 -2.693 -4.654 12.423 1.00 0.00 N ATOM 918 CA GLY A 65 -1.412 -5.038 12.988 1.00 0.00 C ATOM 919 C GLY A 65 -0.281 -4.914 11.985 1.00 0.00 C ATOM 920 O GLY A 65 -0.216 -3.939 11.235 1.00 0.00 O ATOM 0 H GLY A 65 -2.898 -5.065 11.512 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.197 -4.412 13.854 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.468 -6.067 13.344 1.00 0.00 H new ATOM 924 N GLN A 66 0.609 -5.905 11.970 1.00 0.00 N ATOM 925 CA GLN A 66 1.742 -5.902 11.049 1.00 0.00 C ATOM 926 C GLN A 66 1.404 -6.647 9.759 1.00 0.00 C ATOM 927 O GLN A 66 0.650 -7.624 9.774 1.00 0.00 O ATOM 928 CB GLN A 66 2.969 -6.537 11.707 1.00 0.00 C ATOM 929 CG GLN A 66 3.457 -5.803 12.946 1.00 0.00 C ATOM 930 CD GLN A 66 4.206 -6.714 13.903 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.951 -6.713 15.107 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.138 -7.497 13.370 1.00 0.00 N ATOM 0 H GLN A 66 0.567 -6.718 12.584 1.00 0.00 H new ATOM 0 HA GLN A 66 1.966 -4.865 10.801 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.732 -7.566 11.977 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.779 -6.577 10.979 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.108 -4.982 12.645 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.605 -5.361 13.462 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.317 -7.466 12.366 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.674 -8.129 13.965 1.00 0.00 H new ATOM 941 N TRP A 67 1.973 -6.185 8.648 1.00 0.00 N ATOM 942 CA TRP A 67 1.740 -6.808 7.349 1.00 0.00 C ATOM 943 C TRP A 67 3.036 -7.373 6.774 1.00 0.00 C ATOM 944 O TRP A 67 3.968 -6.627 6.474 1.00 0.00 O ATOM 945 CB TRP A 67 1.131 -5.800 6.367 1.00 0.00 C ATOM 946 CG TRP A 67 0.521 -6.446 5.157 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.363 -7.487 5.142 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.754 -6.098 3.783 1.00 0.00 C ATOM 949 NE1 TRP A 67 -0.694 -7.807 3.849 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.025 -6.969 2.997 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.539 -5.135 3.144 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.038 -6.905 1.606 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.525 -5.074 1.763 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.741 -5.954 1.008 1.00 0.00 C ATOM 0 H TRP A 67 2.599 -5.380 8.622 1.00 0.00 H new ATOM 0 HA TRP A 67 1.037 -7.628 7.495 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.368 -5.216 6.882 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.905 -5.102 6.047 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -0.746 -7.986 6.020 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.335 -8.549 3.568 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.146 -4.451 3.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.642 -7.582 1.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 2.129 -4.335 1.258 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.752 -5.880 -0.069 1.00 0.00 H new ATOM 965 N LEU A 68 3.078 -8.696 6.615 1.00 0.00 N ATOM 966 CA LEU A 68 4.249 -9.374 6.061 1.00 0.00 C ATOM 967 C LEU A 68 3.893 -10.018 4.724 1.00 0.00 C ATOM 968 O LEU A 68 3.188 -11.028 4.685 1.00 0.00 O ATOM 969 CB LEU A 68 4.769 -10.458 7.021 1.00 0.00 C ATOM 970 CG LEU A 68 5.528 -9.968 8.265 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.961 -9.596 7.907 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.816 -8.792 8.923 1.00 0.00 C ATOM 0 H LEU A 68 2.311 -9.321 6.863 1.00 0.00 H new ATOM 0 HA LEU A 68 5.032 -8.629 5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.920 -11.055 7.353 1.00 0.00 H new ATOM 0 HB3 LEU A 68 5.426 -11.123 6.461 1.00 0.00 H new ATOM 0 HG LEU A 68 5.552 -10.787 8.984 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.482 -9.252 8.801 1.00 0.00 H new ATOM 0 HD12 LEU A 68 7.473 -10.469 7.502 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.955 -8.801 7.161 1.00 0.00 H new ATOM 0 HD21 LEU A 68 5.379 -8.470 9.799 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.745 -7.967 8.214 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.815 -9.097 9.227 1.00 0.00 H new ATOM 984 N CYS A 69 4.381 -9.434 3.628 1.00 0.00 N ATOM 985 CA CYS A 69 4.115 -9.960 2.292 1.00 0.00 C ATOM 986 C CYS A 69 4.551 -11.424 2.190 1.00 0.00 C ATOM 987 O CYS A 69 5.337 -11.908 3.007 1.00 0.00 O ATOM 988 CB CYS A 69 4.815 -9.110 1.223 1.00 0.00 C ATOM 989 SG CYS A 69 6.634 -9.064 1.354 1.00 0.00 S ATOM 0 H CYS A 69 4.963 -8.596 3.642 1.00 0.00 H new ATOM 0 HA CYS A 69 3.041 -9.911 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 69 4.545 -9.494 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.434 -8.090 1.283 1.00 0.00 H new ATOM 0 HG CYS A 69 6.993 -9.446 2.543 1.00 0.00 H new ATOM 994 N ARG A 70 4.016 -12.126 1.197 1.00 0.00 N ATOM 995 CA ARG A 70 4.319 -13.545 0.991 1.00 0.00 C ATOM 996 C ARG A 70 5.824 -13.844 0.963 1.00 0.00 C ATOM 997 O ARG A 70 6.230 -14.972 1.247 1.00 0.00 O ATOM 998 CB ARG A 70 3.678 -14.036 -0.308 1.00 0.00 C ATOM 999 CG ARG A 70 2.231 -14.485 -0.142 1.00 0.00 C ATOM 1000 CD ARG A 70 1.838 -15.530 -1.177 1.00 0.00 C ATOM 1001 NE ARG A 70 2.563 -16.790 -0.997 1.00 0.00 N ATOM 1002 CZ ARG A 70 2.217 -17.941 -1.581 1.00 0.00 C ATOM 1003 NH1 ARG A 70 1.153 -18.003 -2.377 1.00 0.00 N ATOM 1004 NH2 ARG A 70 2.940 -19.036 -1.369 1.00 0.00 N ATOM 0 H ARG A 70 3.365 -11.735 0.516 1.00 0.00 H new ATOM 0 HA ARG A 70 3.902 -14.077 1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.719 -13.237 -1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 70 4.264 -14.866 -0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.091 -14.894 0.858 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.571 -13.622 -0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.766 -15.718 -1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.033 -15.140 -2.176 1.00 0.00 H new ATOM 0 HE ARG A 70 3.382 -16.789 -0.389 1.00 0.00 H new ATOM 0 HH11 ARG A 70 0.593 -17.167 -2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 70 0.897 -18.886 -2.818 1.00 0.00 H new ATOM 0 HH21 ARG A 70 3.758 -18.997 -0.761 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.677 -19.915 -1.814 1.00 0.00 H new ATOM 1018 N HIS A 71 6.651 -12.853 0.627 1.00 0.00 N ATOM 1019 CA HIS A 71 8.091 -13.061 0.566 1.00 0.00 C ATOM 1020 C HIS A 71 8.695 -13.164 1.959 1.00 0.00 C ATOM 1021 O HIS A 71 9.518 -14.041 2.225 1.00 0.00 O ATOM 1022 CB HIS A 71 8.767 -11.927 -0.209 1.00 0.00 C ATOM 1023 CG HIS A 71 9.140 -12.296 -1.611 1.00 0.00 C ATOM 1024 ND1 HIS A 71 9.893 -13.411 -1.920 1.00 0.00 N ATOM 1025 CD2 HIS A 71 8.858 -11.697 -2.793 1.00 0.00 C ATOM 1026 CE1 HIS A 71 10.060 -13.479 -3.228 1.00 0.00 C ATOM 1027 NE2 HIS A 71 9.441 -12.452 -3.781 1.00 0.00 N ATOM 0 H HIS A 71 6.348 -11.907 0.395 1.00 0.00 H new ATOM 0 HA HIS A 71 8.265 -14.003 0.045 1.00 0.00 H new ATOM 0 HB2 HIS A 71 8.098 -11.067 -0.235 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.664 -11.617 0.327 1.00 0.00 H new ATOM 0 HD2 HIS A 71 8.282 -10.794 -2.932 1.00 0.00 H new ATOM 0 HE1 HIS A 71 10.609 -14.244 -3.756 1.00 0.00 H new ATOM 0 HE2 HIS A 71 9.402 -12.252 -4.780 1.00 0.00 H new ATOM 1036 N CYS A 72 8.295 -12.257 2.840 1.00 0.00 N ATOM 1037 CA CYS A 72 8.813 -12.241 4.197 1.00 0.00 C ATOM 1038 C CYS A 72 8.096 -13.238 5.095 1.00 0.00 C ATOM 1039 O CYS A 72 8.741 -13.985 5.831 1.00 0.00 O ATOM 1040 CB CYS A 72 8.727 -10.843 4.771 1.00 0.00 C ATOM 1041 SG CYS A 72 7.055 -10.147 4.818 1.00 0.00 S ATOM 0 H CYS A 72 7.614 -11.525 2.638 1.00 0.00 H new ATOM 0 HA CYS A 72 9.859 -12.545 4.155 1.00 0.00 H new ATOM 0 HB2 CYS A 72 9.130 -10.855 5.784 1.00 0.00 H new ATOM 0 HB3 CYS A 72 9.364 -10.183 4.182 1.00 0.00 H new ATOM 0 HG CYS A 72 6.235 -10.946 4.202 1.00 0.00 H new