USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 327 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 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -160:sc= -0.0897 (180deg=-0.498) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 143:sc= -2.33! (180deg=-6.55!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0943 USER MOD Single : A 14 ASN : amide:sc= -1.53 K(o=-1.5,f=-7.6!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.053 USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= -0.107 (180deg=-0.521) USER MOD Single : A 19 THR OG1 : rot -50:sc= 0.794 USER MOD Single : A 20 GLN : amide:sc= 0.0196 K(o=0.02,f=-6.3!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 127:sc= -5.06! USER MOD Single : A 26 HIS : no HD1:sc= -1.49! C(o=-1.5!,f=-3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 171:sc= -0.71 (180deg=-1.02) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 170:sc=-0.00367 (180deg=-0.143) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.703 1.837 9.245 1.00 0.00 N ATOM 2 CA LEU A 1 3.459 1.365 7.864 1.00 0.00 C ATOM 3 C LEU A 1 2.776 2.453 7.034 1.00 0.00 C ATOM 4 O LEU A 1 1.748 2.212 6.394 1.00 0.00 O ATOM 5 CB LEU A 1 2.584 0.106 7.929 1.00 0.00 C ATOM 6 CG LEU A 1 2.421 -0.650 6.605 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.753 -1.221 6.140 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.384 -1.756 6.744 1.00 0.00 C ATOM 0 H1 LEU A 1 4.167 1.084 9.792 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.316 2.677 9.222 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.797 2.082 9.693 1.00 0.00 H new ATOM 0 HA LEU A 1 4.408 1.131 7.382 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.010 -0.574 8.666 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.595 0.389 8.290 1.00 0.00 H new ATOM 0 HG LEU A 1 2.072 0.056 5.851 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.612 -1.753 5.199 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.466 -0.409 5.995 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.136 -1.910 6.893 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.282 -2.281 5.794 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.702 -2.458 7.515 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.424 -1.322 7.023 1.00 0.00 H new ATOM 22 N VAL A 2 3.351 3.653 7.049 1.00 0.00 N ATOM 23 CA VAL A 2 2.799 4.774 6.300 1.00 0.00 C ATOM 24 C VAL A 2 3.683 5.125 5.106 1.00 0.00 C ATOM 25 O VAL A 2 4.879 5.383 5.258 1.00 0.00 O ATOM 26 CB VAL A 2 2.619 6.022 7.187 1.00 0.00 C ATOM 27 CG1 VAL A 2 3.958 6.482 7.732 1.00 0.00 C ATOM 28 CG2 VAL A 2 1.931 7.141 6.414 1.00 0.00 C ATOM 0 H VAL A 2 4.199 3.872 7.572 1.00 0.00 H new ATOM 0 HA VAL A 2 1.819 4.459 5.942 1.00 0.00 H new ATOM 0 HB VAL A 2 1.981 5.757 8.030 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.813 7.364 8.356 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.402 5.684 8.328 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.623 6.729 6.904 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.815 8.011 7.060 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.536 7.410 5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 2 0.950 6.803 6.080 1.00 0.00 H new ATOM 38 N LEU A 3 3.085 5.133 3.925 1.00 0.00 N ATOM 39 CA LEU A 3 3.787 5.448 2.691 1.00 0.00 C ATOM 40 C LEU A 3 3.587 6.905 2.312 1.00 0.00 C ATOM 41 O LEU A 3 2.474 7.422 2.396 1.00 0.00 O ATOM 42 CB LEU A 3 3.255 4.585 1.549 1.00 0.00 C ATOM 43 CG LEU A 3 3.667 3.115 1.555 1.00 0.00 C ATOM 44 CD1 LEU A 3 3.424 2.484 2.915 1.00 0.00 C ATOM 45 CD2 LEU A 3 2.892 2.373 0.479 1.00 0.00 C ATOM 0 H LEU A 3 2.096 4.920 3.795 1.00 0.00 H new ATOM 0 HA LEU A 3 4.847 5.252 2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.166 4.634 1.564 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.581 5.027 0.607 1.00 0.00 H new ATOM 0 HG LEU A 3 4.735 3.048 1.347 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.727 1.437 2.890 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.006 3.012 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.364 2.550 3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.183 1.323 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.824 2.453 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.113 2.810 -0.495 1.00 0.00 H new ATOM 57 N LYS A 4 4.640 7.549 1.843 1.00 0.00 N ATOM 58 CA LYS A 4 4.529 8.926 1.400 1.00 0.00 C ATOM 59 C LYS A 4 3.558 8.974 0.234 1.00 0.00 C ATOM 60 O LYS A 4 2.819 9.940 0.044 1.00 0.00 O ATOM 61 CB LYS A 4 5.877 9.486 0.941 1.00 0.00 C ATOM 62 CG LYS A 4 6.883 9.700 2.052 1.00 0.00 C ATOM 63 CD LYS A 4 7.325 8.385 2.662 1.00 0.00 C ATOM 64 CE LYS A 4 8.471 8.585 3.635 1.00 0.00 C ATOM 65 NZ LYS A 4 9.648 9.227 2.992 1.00 0.00 N ATOM 0 H LYS A 4 5.573 7.145 1.759 1.00 0.00 H new ATOM 0 HA LYS A 4 4.180 9.531 2.237 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.307 8.805 0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.707 10.436 0.435 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.751 10.231 1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.445 10.332 2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.485 7.920 3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.632 7.700 1.871 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.134 9.201 4.469 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.766 7.621 4.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.498 9.044 3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.780 8.834 2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.491 10.253 2.925 1.00 0.00 H new ATOM 79 N TYR A 5 3.599 7.915 -0.559 1.00 0.00 N ATOM 80 CA TYR A 5 2.768 7.796 -1.744 1.00 0.00 C ATOM 81 C TYR A 5 2.568 6.332 -2.121 1.00 0.00 C ATOM 82 O TYR A 5 3.494 5.524 -2.030 1.00 0.00 O ATOM 83 CB TYR A 5 3.443 8.548 -2.890 1.00 0.00 C ATOM 84 CG TYR A 5 4.934 8.294 -2.935 1.00 0.00 C ATOM 85 CD1 TYR A 5 5.807 9.088 -2.202 1.00 0.00 C ATOM 86 CD2 TYR A 5 5.464 7.247 -3.677 1.00 0.00 C ATOM 87 CE1 TYR A 5 7.166 8.847 -2.207 1.00 0.00 C ATOM 88 CE2 TYR A 5 6.825 7.004 -3.692 1.00 0.00 C ATOM 89 CZ TYR A 5 7.670 7.806 -2.954 1.00 0.00 C ATOM 90 OH TYR A 5 9.024 7.559 -2.957 1.00 0.00 O ATOM 0 H TYR A 5 4.210 7.114 -0.398 1.00 0.00 H new ATOM 0 HA TYR A 5 1.786 8.225 -1.542 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.995 8.245 -3.836 1.00 0.00 H new ATOM 0 HB3 TYR A 5 3.261 9.617 -2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 5 5.416 9.908 -1.618 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.804 6.613 -4.251 1.00 0.00 H new ATOM 0 HE1 TYR A 5 7.830 9.472 -1.628 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.224 6.190 -4.279 1.00 0.00 H new ATOM 0 HH TYR A 5 9.215 6.790 -3.533 1.00 0.00 H new ATOM 100 N CYS A 6 1.359 6.004 -2.539 1.00 0.00 N ATOM 101 CA CYS A 6 1.020 4.647 -2.940 1.00 0.00 C ATOM 102 C CYS A 6 1.575 4.355 -4.331 1.00 0.00 C ATOM 103 O CYS A 6 1.311 5.100 -5.279 1.00 0.00 O ATOM 104 CB CYS A 6 -0.501 4.469 -2.938 1.00 0.00 C ATOM 105 SG CYS A 6 -1.081 2.800 -3.394 1.00 0.00 S ATOM 0 H CYS A 6 0.586 6.666 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 6 1.463 3.948 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.879 4.710 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.937 5.191 -3.629 1.00 0.00 H new ATOM 110 N PRO A 7 2.348 3.271 -4.486 1.00 0.00 N ATOM 111 CA PRO A 7 2.920 2.899 -5.782 1.00 0.00 C ATOM 112 C PRO A 7 1.824 2.706 -6.828 1.00 0.00 C ATOM 113 O PRO A 7 0.788 2.099 -6.548 1.00 0.00 O ATOM 114 CB PRO A 7 3.639 1.576 -5.498 1.00 0.00 C ATOM 115 CG PRO A 7 3.881 1.579 -4.028 1.00 0.00 C ATOM 116 CD PRO A 7 2.723 2.321 -3.424 1.00 0.00 C ATOM 0 HA PRO A 7 3.585 3.664 -6.183 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.029 0.723 -5.796 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.575 1.508 -6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.939 0.562 -3.639 1.00 0.00 H new ATOM 0 HG3 PRO A 7 4.826 2.067 -3.788 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.901 1.651 -3.173 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.007 2.834 -2.505 1.00 0.00 H new ATOM 124 N LYS A 8 2.047 3.228 -8.027 1.00 0.00 N ATOM 125 CA LYS A 8 1.070 3.119 -9.104 1.00 0.00 C ATOM 126 C LYS A 8 0.602 1.680 -9.275 1.00 0.00 C ATOM 127 O LYS A 8 -0.577 1.429 -9.537 1.00 0.00 O ATOM 128 CB LYS A 8 1.656 3.638 -10.416 1.00 0.00 C ATOM 129 CG LYS A 8 0.726 3.503 -11.620 1.00 0.00 C ATOM 130 CD LYS A 8 -0.481 4.439 -11.547 1.00 0.00 C ATOM 131 CE LYS A 8 -1.724 3.757 -10.980 1.00 0.00 C ATOM 132 NZ LYS A 8 -1.827 3.883 -9.501 1.00 0.00 N ATOM 0 H LYS A 8 2.897 3.732 -8.279 1.00 0.00 H new ATOM 0 HA LYS A 8 0.209 3.731 -8.836 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.919 4.688 -10.292 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.581 3.100 -10.625 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.287 3.712 -12.531 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.377 2.473 -11.689 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.230 5.300 -10.928 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.703 4.817 -12.545 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.612 4.190 -11.440 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.708 2.701 -11.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.824 4.007 -9.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.451 3.023 -9.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.278 4.707 -9.184 1.00 0.00 H new ATOM 146 N ILE A 9 1.526 0.745 -9.126 1.00 0.00 N ATOM 147 CA ILE A 9 1.209 -0.669 -9.264 1.00 0.00 C ATOM 148 C ILE A 9 0.159 -1.076 -8.238 1.00 0.00 C ATOM 149 O ILE A 9 -0.713 -1.902 -8.515 1.00 0.00 O ATOM 150 CB ILE A 9 2.465 -1.551 -9.086 1.00 0.00 C ATOM 151 CG1 ILE A 9 2.102 -3.033 -9.223 1.00 0.00 C ATOM 152 CG2 ILE A 9 3.124 -1.282 -7.738 1.00 0.00 C ATOM 153 CD1 ILE A 9 3.286 -3.963 -9.079 1.00 0.00 C ATOM 0 H ILE A 9 2.504 0.939 -8.909 1.00 0.00 H new ATOM 0 HA ILE A 9 0.820 -0.821 -10.271 1.00 0.00 H new ATOM 0 HB ILE A 9 3.178 -1.297 -9.870 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.357 -3.287 -8.469 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.639 -3.196 -10.196 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.007 -1.913 -7.632 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.418 -0.234 -7.679 1.00 0.00 H new ATOM 0 HG23 ILE A 9 2.419 -1.506 -6.937 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.953 -4.995 -9.187 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.023 -3.736 -9.850 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.737 -3.829 -8.096 1.00 0.00 H new ATOM 165 N GLY A 10 0.248 -0.479 -7.061 1.00 0.00 N ATOM 166 CA GLY A 10 -0.693 -0.776 -6.003 1.00 0.00 C ATOM 167 C GLY A 10 -2.074 -0.223 -6.278 1.00 0.00 C ATOM 168 O GLY A 10 -2.295 0.456 -7.286 1.00 0.00 O ATOM 0 H GLY A 10 0.960 0.210 -6.818 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.758 -1.856 -5.873 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.321 -0.364 -5.065 1.00 0.00 H new ATOM 172 N TYR A 11 -3.000 -0.502 -5.374 1.00 0.00 N ATOM 173 CA TYR A 11 -4.371 -0.029 -5.498 1.00 0.00 C ATOM 174 C TYR A 11 -4.865 0.444 -4.147 1.00 0.00 C ATOM 175 O TYR A 11 -4.726 -0.264 -3.155 1.00 0.00 O ATOM 176 CB TYR A 11 -5.279 -1.144 -6.017 1.00 0.00 C ATOM 177 CG TYR A 11 -4.747 -1.825 -7.252 1.00 0.00 C ATOM 178 CD1 TYR A 11 -3.699 -2.733 -7.171 1.00 0.00 C ATOM 179 CD2 TYR A 11 -5.286 -1.554 -8.498 1.00 0.00 C ATOM 180 CE1 TYR A 11 -3.203 -3.350 -8.300 1.00 0.00 C ATOM 181 CE2 TYR A 11 -4.798 -2.169 -9.632 1.00 0.00 C ATOM 182 CZ TYR A 11 -3.757 -3.064 -9.528 1.00 0.00 C ATOM 183 OH TYR A 11 -3.266 -3.673 -10.660 1.00 0.00 O ATOM 0 H TYR A 11 -2.825 -1.059 -4.538 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.395 0.797 -6.208 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.414 -1.887 -5.231 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.263 -0.729 -6.236 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.266 -2.959 -6.208 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.101 -0.850 -8.583 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.386 -4.052 -8.222 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.230 -1.950 -10.597 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.768 -3.363 -11.442 1.00 0.00 H new ATOM 193 N CYS A 12 -5.432 1.636 -4.101 1.00 0.00 N ATOM 194 CA CYS A 12 -5.924 2.178 -2.844 1.00 0.00 C ATOM 195 C CYS A 12 -7.411 1.896 -2.677 1.00 0.00 C ATOM 196 O CYS A 12 -8.234 2.293 -3.510 1.00 0.00 O ATOM 197 CB CYS A 12 -5.635 3.678 -2.762 1.00 0.00 C ATOM 198 SG CYS A 12 -3.853 4.074 -2.758 1.00 0.00 S ATOM 0 H CYS A 12 -5.563 2.243 -4.910 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.399 1.685 -2.026 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.109 4.178 -3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.091 4.079 -1.857 1.00 0.00 H new ATOM 203 N SER A 13 -7.747 1.190 -1.605 1.00 0.00 N ATOM 204 CA SER A 13 -9.124 0.825 -1.321 1.00 0.00 C ATOM 205 C SER A 13 -9.330 0.645 0.183 1.00 0.00 C ATOM 206 O SER A 13 -8.370 0.677 0.957 1.00 0.00 O ATOM 207 CB SER A 13 -9.484 -0.462 -2.073 1.00 0.00 C ATOM 208 OG SER A 13 -10.864 -0.764 -1.953 1.00 0.00 O ATOM 0 H SER A 13 -7.075 0.857 -0.913 1.00 0.00 H new ATOM 0 HA SER A 13 -9.781 1.626 -1.659 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.224 -0.354 -3.126 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.894 -1.291 -1.682 1.00 0.00 H new ATOM 0 HG SER A 13 -11.062 -1.588 -2.444 1.00 0.00 H new ATOM 214 N ASN A 14 -10.582 0.462 0.588 1.00 0.00 N ATOM 215 CA ASN A 14 -10.920 0.281 2.000 1.00 0.00 C ATOM 216 C ASN A 14 -10.284 -0.985 2.556 1.00 0.00 C ATOM 217 O ASN A 14 -10.001 -1.075 3.751 1.00 0.00 O ATOM 218 CB ASN A 14 -12.437 0.246 2.196 1.00 0.00 C ATOM 219 CG ASN A 14 -12.834 0.070 3.651 1.00 0.00 C ATOM 220 OD1 ASN A 14 -12.664 -1.001 4.230 1.00 0.00 O ATOM 221 ND2 ASN A 14 -13.360 1.125 4.253 1.00 0.00 N ATOM 0 H ASN A 14 -11.384 0.435 -0.042 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.521 1.133 2.550 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -12.870 1.170 1.814 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -12.857 -0.570 1.607 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -13.640 1.066 5.232 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -13.485 1.997 3.738 1.00 0.00 H new ATOM 228 N THR A 15 -10.058 -1.960 1.688 1.00 0.00 N ATOM 229 CA THR A 15 -9.452 -3.213 2.100 1.00 0.00 C ATOM 230 C THR A 15 -8.546 -3.767 1.005 1.00 0.00 C ATOM 231 O THR A 15 -8.846 -3.644 -0.186 1.00 0.00 O ATOM 232 CB THR A 15 -10.521 -4.259 2.467 1.00 0.00 C ATOM 233 OG1 THR A 15 -11.416 -4.451 1.365 1.00 0.00 O ATOM 234 CG2 THR A 15 -11.310 -3.824 3.693 1.00 0.00 C ATOM 0 H THR A 15 -10.286 -1.906 0.695 1.00 0.00 H new ATOM 0 HA THR A 15 -8.851 -3.005 2.986 1.00 0.00 H new ATOM 0 HB THR A 15 -10.014 -5.197 2.695 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.092 -5.119 1.605 1.00 0.00 H new ATOM 0 HG21 THR A 15 -12.058 -4.580 3.931 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.632 -3.705 4.538 1.00 0.00 H new ATOM 0 HG23 THR A 15 -11.805 -2.875 3.489 1.00 0.00 H new ATOM 242 N CYS A 16 -7.434 -4.362 1.413 1.00 0.00 N ATOM 243 CA CYS A 16 -6.469 -4.925 0.479 1.00 0.00 C ATOM 244 C CYS A 16 -6.450 -6.444 0.555 1.00 0.00 C ATOM 245 O CYS A 16 -6.611 -7.026 1.630 1.00 0.00 O ATOM 246 CB CYS A 16 -5.078 -4.366 0.768 1.00 0.00 C ATOM 247 SG CYS A 16 -4.927 -2.588 0.417 1.00 0.00 S ATOM 0 H CYS A 16 -7.176 -4.468 2.394 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.768 -4.643 -0.531 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.833 -4.544 1.815 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.345 -4.910 0.172 1.00 0.00 H new ATOM 252 N SER A 17 -6.253 -7.082 -0.589 1.00 0.00 N ATOM 253 CA SER A 17 -6.207 -8.530 -0.649 1.00 0.00 C ATOM 254 C SER A 17 -5.192 -9.046 0.364 1.00 0.00 C ATOM 255 O SER A 17 -4.155 -8.420 0.588 1.00 0.00 O ATOM 256 CB SER A 17 -5.835 -8.993 -2.060 1.00 0.00 C ATOM 257 OG SER A 17 -6.111 -10.372 -2.242 1.00 0.00 O ATOM 0 H SER A 17 -6.123 -6.617 -1.487 1.00 0.00 H new ATOM 0 HA SER A 17 -7.191 -8.931 -0.407 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.390 -8.409 -2.794 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.776 -8.806 -2.239 1.00 0.00 H new ATOM 0 HG SER A 17 -5.865 -10.638 -3.153 1.00 0.00 H new ATOM 263 N LYS A 18 -5.488 -10.178 0.980 1.00 0.00 N ATOM 264 CA LYS A 18 -4.589 -10.751 1.967 1.00 0.00 C ATOM 265 C LYS A 18 -3.173 -10.801 1.408 1.00 0.00 C ATOM 266 O LYS A 18 -2.202 -10.525 2.113 1.00 0.00 O ATOM 267 CB LYS A 18 -5.053 -12.149 2.382 1.00 0.00 C ATOM 268 CG LYS A 18 -6.469 -12.198 2.953 1.00 0.00 C ATOM 269 CD LYS A 18 -6.660 -11.241 4.128 1.00 0.00 C ATOM 270 CE LYS A 18 -7.095 -9.846 3.682 1.00 0.00 C ATOM 271 NZ LYS A 18 -8.419 -9.861 3.008 1.00 0.00 N ATOM 0 H LYS A 18 -6.339 -10.716 0.815 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.598 -10.119 2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.000 -12.809 1.516 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.360 -12.543 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.183 -11.950 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.692 -13.215 3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.407 -11.651 4.808 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.727 -11.166 4.687 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.137 -9.186 4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.348 -9.434 3.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.858 -8.922 3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.295 -10.104 2.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.032 -10.568 3.462 1.00 0.00 H new ATOM 285 N THR A 19 -3.068 -11.131 0.131 1.00 0.00 N ATOM 286 CA THR A 19 -1.781 -11.202 -0.545 1.00 0.00 C ATOM 287 C THR A 19 -1.280 -9.802 -0.909 1.00 0.00 C ATOM 288 O THR A 19 -0.591 -9.621 -1.913 1.00 0.00 O ATOM 289 CB THR A 19 -1.878 -12.070 -1.822 1.00 0.00 C ATOM 290 OG1 THR A 19 -0.585 -12.234 -2.423 1.00 0.00 O ATOM 291 CG2 THR A 19 -2.834 -11.448 -2.834 1.00 0.00 C ATOM 0 H THR A 19 -3.866 -11.356 -0.463 1.00 0.00 H new ATOM 0 HA THR A 19 -1.071 -11.663 0.141 1.00 0.00 H new ATOM 0 HB THR A 19 -2.263 -13.047 -1.528 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.154 -11.359 -2.516 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.884 -12.078 -3.722 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.827 -11.364 -2.392 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.475 -10.457 -3.112 1.00 0.00 H new ATOM 299 N GLN A 20 -1.625 -8.817 -0.091 1.00 0.00 N ATOM 300 CA GLN A 20 -1.208 -7.441 -0.329 1.00 0.00 C ATOM 301 C GLN A 20 -1.019 -6.707 0.992 1.00 0.00 C ATOM 302 O GLN A 20 -1.827 -6.852 1.910 1.00 0.00 O ATOM 303 CB GLN A 20 -2.242 -6.695 -1.180 1.00 0.00 C ATOM 304 CG GLN A 20 -2.508 -7.327 -2.538 1.00 0.00 C ATOM 305 CD GLN A 20 -3.556 -6.568 -3.331 1.00 0.00 C ATOM 306 OE1 GLN A 20 -4.672 -6.341 -2.855 1.00 0.00 O ATOM 307 NE2 GLN A 20 -3.211 -6.176 -4.549 1.00 0.00 N ATOM 0 H GLN A 20 -2.194 -8.945 0.746 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.261 -7.469 -0.867 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.180 -6.642 -0.627 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.901 -5.670 -1.330 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -1.580 -7.363 -3.108 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.836 -8.357 -2.399 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.278 -6.383 -4.906 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.878 -5.667 -5.129 1.00 0.00 H new ATOM 316 N ILE A 21 0.047 -5.925 1.084 1.00 0.00 N ATOM 317 CA ILE A 21 0.337 -5.167 2.294 1.00 0.00 C ATOM 318 C ILE A 21 -0.632 -3.997 2.440 1.00 0.00 C ATOM 319 O ILE A 21 -0.740 -3.163 1.544 1.00 0.00 O ATOM 320 CB ILE A 21 1.787 -4.626 2.287 1.00 0.00 C ATOM 321 CG1 ILE A 21 2.785 -5.785 2.172 1.00 0.00 C ATOM 322 CG2 ILE A 21 2.060 -3.798 3.542 1.00 0.00 C ATOM 323 CD1 ILE A 21 4.229 -5.344 2.049 1.00 0.00 C ATOM 0 H ILE A 21 0.727 -5.798 0.334 1.00 0.00 H new ATOM 0 HA ILE A 21 0.220 -5.847 3.138 1.00 0.00 H new ATOM 0 HB ILE A 21 1.911 -3.976 1.421 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.685 -6.426 3.048 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.525 -6.390 1.303 1.00 0.00 H new ATOM 0 HG21 ILE A 21 3.085 -3.427 3.517 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.370 -2.955 3.579 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.921 -4.420 4.426 1.00 0.00 H new ATOM 0 HD11 ILE A 21 4.872 -6.221 1.972 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.347 -4.729 1.157 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.509 -4.765 2.929 1.00 0.00 H new ATOM 335 N TRP A 22 -1.322 -3.936 3.573 1.00 0.00 N ATOM 336 CA TRP A 22 -2.273 -2.859 3.843 1.00 0.00 C ATOM 337 C TRP A 22 -1.531 -1.596 4.262 1.00 0.00 C ATOM 338 O TRP A 22 -1.784 -1.033 5.330 1.00 0.00 O ATOM 339 CB TRP A 22 -3.258 -3.271 4.939 1.00 0.00 C ATOM 340 CG TRP A 22 -4.160 -4.401 4.550 1.00 0.00 C ATOM 341 CD1 TRP A 22 -3.792 -5.596 4.008 1.00 0.00 C ATOM 342 CD2 TRP A 22 -5.583 -4.435 4.672 1.00 0.00 C ATOM 343 NE1 TRP A 22 -4.903 -6.374 3.786 1.00 0.00 N ATOM 344 CE2 TRP A 22 -6.016 -5.683 4.188 1.00 0.00 C ATOM 345 CE3 TRP A 22 -6.534 -3.531 5.148 1.00 0.00 C ATOM 346 CZ2 TRP A 22 -7.358 -6.048 4.167 1.00 0.00 C ATOM 347 CZ3 TRP A 22 -7.866 -3.891 5.126 1.00 0.00 C ATOM 348 CH2 TRP A 22 -8.268 -5.142 4.639 1.00 0.00 C ATOM 0 H TRP A 22 -1.241 -4.622 4.324 1.00 0.00 H new ATOM 0 HA TRP A 22 -2.832 -2.658 2.929 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -2.697 -3.556 5.829 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.868 -2.409 5.209 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.776 -5.889 3.786 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -4.900 -7.313 3.387 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -6.232 -2.566 5.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.670 -7.011 3.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -8.610 -3.198 5.490 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -9.318 -5.396 4.636 1.00 0.00 H new ATOM 359 N ALA A 23 -0.607 -1.163 3.425 1.00 0.00 N ATOM 360 CA ALA A 23 0.184 0.023 3.708 1.00 0.00 C ATOM 361 C ALA A 23 -0.649 1.290 3.553 1.00 0.00 C ATOM 362 O ALA A 23 -1.282 1.504 2.524 1.00 0.00 O ATOM 363 CB ALA A 23 1.401 0.065 2.798 1.00 0.00 C ATOM 0 H ALA A 23 -0.384 -1.616 2.539 1.00 0.00 H new ATOM 0 HA ALA A 23 0.520 -0.027 4.744 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.988 0.957 3.017 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.012 -0.822 2.966 1.00 0.00 H new ATOM 0 HB3 ALA A 23 1.077 0.090 1.758 1.00 0.00 H new ATOM 369 N THR A 24 -0.638 2.136 4.571 1.00 0.00 N ATOM 370 CA THR A 24 -1.386 3.379 4.520 1.00 0.00 C ATOM 371 C THR A 24 -0.572 4.452 3.804 1.00 0.00 C ATOM 372 O THR A 24 0.430 4.937 4.324 1.00 0.00 O ATOM 373 CB THR A 24 -1.753 3.861 5.935 1.00 0.00 C ATOM 374 OG1 THR A 24 -2.463 2.821 6.628 1.00 0.00 O ATOM 375 CG2 THR A 24 -2.609 5.119 5.881 1.00 0.00 C ATOM 0 H THR A 24 -0.122 1.985 5.438 1.00 0.00 H new ATOM 0 HA THR A 24 -2.308 3.197 3.968 1.00 0.00 H new ATOM 0 HB THR A 24 -0.832 4.098 6.467 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.695 3.128 7.529 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.853 5.437 6.895 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.059 5.912 5.375 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.529 4.910 5.335 1.00 0.00 H new ATOM 383 N SER A 25 -1.001 4.810 2.607 1.00 0.00 N ATOM 384 CA SER A 25 -0.312 5.816 1.814 1.00 0.00 C ATOM 385 C SER A 25 -0.939 7.195 2.011 1.00 0.00 C ATOM 386 O SER A 25 -2.163 7.337 2.003 1.00 0.00 O ATOM 387 CB SER A 25 -0.358 5.434 0.342 1.00 0.00 C ATOM 388 OG SER A 25 -1.678 5.106 -0.044 1.00 0.00 O ATOM 0 H SER A 25 -1.829 4.417 2.159 1.00 0.00 H new ATOM 0 HA SER A 25 0.725 5.861 2.147 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.010 6.261 -0.266 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.302 4.586 0.160 1.00 0.00 H new ATOM 0 HG SER A 25 -1.930 5.635 -0.830 1.00 0.00 H new ATOM 394 N HIS A 26 -0.102 8.206 2.179 1.00 0.00 N ATOM 395 CA HIS A 26 -0.578 9.568 2.369 1.00 0.00 C ATOM 396 C HIS A 26 -1.486 9.991 1.221 1.00 0.00 C ATOM 397 O HIS A 26 -2.517 10.621 1.434 1.00 0.00 O ATOM 398 CB HIS A 26 0.603 10.537 2.479 1.00 0.00 C ATOM 399 CG HIS A 26 0.202 11.984 2.467 1.00 0.00 C ATOM 400 ND1 HIS A 26 -0.395 12.595 1.382 1.00 0.00 N ATOM 401 CD2 HIS A 26 0.311 12.942 3.418 1.00 0.00 C ATOM 402 CE1 HIS A 26 -0.635 13.861 1.670 1.00 0.00 C ATOM 403 NE2 HIS A 26 -0.217 14.095 2.897 1.00 0.00 N ATOM 0 H HIS A 26 0.913 8.109 2.188 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.151 9.597 3.296 1.00 0.00 H new ATOM 0 HB2 HIS A 26 1.148 10.328 3.400 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.290 10.353 1.653 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.735 12.820 4.404 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.096 14.582 1.011 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -0.277 14.990 3.382 1.00 0.00 H new ATOM 412 N GLY A 27 -1.090 9.659 0.000 1.00 0.00 N ATOM 413 CA GLY A 27 -1.877 10.034 -1.161 1.00 0.00 C ATOM 414 C GLY A 27 -3.074 9.136 -1.400 1.00 0.00 C ATOM 415 O GLY A 27 -3.488 8.942 -2.545 1.00 0.00 O ATOM 0 H GLY A 27 -0.239 9.137 -0.209 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.222 11.061 -1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.238 10.016 -2.044 1.00 0.00 H new ATOM 419 N CYS A 28 -3.647 8.604 -0.332 1.00 0.00 N ATOM 420 CA CYS A 28 -4.814 7.740 -0.440 1.00 0.00 C ATOM 421 C CYS A 28 -5.627 7.777 0.843 1.00 0.00 C ATOM 422 O CYS A 28 -5.074 7.819 1.943 1.00 0.00 O ATOM 423 CB CYS A 28 -4.405 6.304 -0.770 1.00 0.00 C ATOM 424 SG CYS A 28 -3.781 6.081 -2.469 1.00 0.00 S ATOM 0 H CYS A 28 -3.322 8.755 0.623 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.434 8.113 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.635 5.986 -0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.264 5.649 -0.621 1.00 0.00 H new ATOM 429 N LYS A 29 -6.940 7.779 0.684 1.00 0.00 N ATOM 430 CA LYS A 29 -7.863 7.830 1.807 1.00 0.00 C ATOM 431 C LYS A 29 -7.733 6.584 2.680 1.00 0.00 C ATOM 432 O LYS A 29 -7.321 6.652 3.841 1.00 0.00 O ATOM 433 CB LYS A 29 -9.300 7.916 1.286 1.00 0.00 C ATOM 434 CG LYS A 29 -9.503 8.906 0.151 1.00 0.00 C ATOM 435 CD LYS A 29 -10.791 8.604 -0.603 1.00 0.00 C ATOM 436 CE LYS A 29 -10.976 9.529 -1.796 1.00 0.00 C ATOM 437 NZ LYS A 29 -12.168 9.160 -2.602 1.00 0.00 N ATOM 0 H LYS A 29 -7.397 7.745 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.621 8.709 2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.610 6.927 0.948 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.956 8.191 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.538 9.920 0.548 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.656 8.861 -0.533 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.779 7.569 -0.944 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.640 8.707 0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.078 10.556 -1.447 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.087 9.493 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.260 9.814 -3.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.060 8.188 -2.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.020 9.219 -2.009 1.00 0.00 H new ATOM 451 N MET A 30 -8.118 5.450 2.104 1.00 0.00 N ATOM 452 CA MET A 30 -8.086 4.172 2.801 1.00 0.00 C ATOM 453 C MET A 30 -6.673 3.590 2.839 1.00 0.00 C ATOM 454 O MET A 30 -5.727 4.269 3.241 1.00 0.00 O ATOM 455 CB MET A 30 -9.055 3.190 2.138 1.00 0.00 C ATOM 456 CG MET A 30 -10.493 3.686 2.076 1.00 0.00 C ATOM 457 SD MET A 30 -10.716 5.057 0.924 1.00 0.00 S ATOM 458 CE MET A 30 -10.210 4.298 -0.618 1.00 0.00 C ATOM 0 H MET A 30 -8.460 5.392 1.145 1.00 0.00 H new ATOM 0 HA MET A 30 -8.399 4.340 3.832 1.00 0.00 H new ATOM 0 HB2 MET A 30 -8.709 2.982 1.125 1.00 0.00 H new ATOM 0 HB3 MET A 30 -9.030 2.247 2.683 1.00 0.00 H new ATOM 0 HG2 MET A 30 -11.143 2.862 1.782 1.00 0.00 H new ATOM 0 HG3 MET A 30 -10.807 4.000 3.072 1.00 0.00 H new ATOM 0 HE1 MET A 30 -10.443 4.967 -1.446 1.00 0.00 H new ATOM 0 HE2 MET A 30 -9.137 4.108 -0.595 1.00 0.00 H new ATOM 0 HE3 MET A 30 -10.742 3.356 -0.752 1.00 0.00 H new ATOM 468 N TYR A 31 -6.534 2.332 2.429 1.00 0.00 N ATOM 469 CA TYR A 31 -5.240 1.661 2.418 1.00 0.00 C ATOM 470 C TYR A 31 -4.702 1.548 1.005 1.00 0.00 C ATOM 471 O TYR A 31 -5.468 1.539 0.039 1.00 0.00 O ATOM 472 CB TYR A 31 -5.340 0.238 2.981 1.00 0.00 C ATOM 473 CG TYR A 31 -5.950 0.123 4.355 1.00 0.00 C ATOM 474 CD1 TYR A 31 -7.326 0.154 4.529 1.00 0.00 C ATOM 475 CD2 TYR A 31 -5.148 -0.060 5.472 1.00 0.00 C ATOM 476 CE1 TYR A 31 -7.886 0.015 5.781 1.00 0.00 C ATOM 477 CE2 TYR A 31 -5.701 -0.207 6.727 1.00 0.00 C ATOM 478 CZ TYR A 31 -7.069 -0.167 6.877 1.00 0.00 C ATOM 479 OH TYR A 31 -7.622 -0.318 8.129 1.00 0.00 O ATOM 0 H TYR A 31 -7.307 1.755 2.098 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.575 2.263 3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -5.928 -0.366 2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.339 -0.193 3.010 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.968 0.289 3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.074 -0.088 5.357 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -8.959 0.048 5.903 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.064 -0.353 7.587 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.908 -0.437 8.790 1.00 0.00 H new ATOM 489 N CYS A 32 -3.394 1.386 0.905 1.00 0.00 N ATOM 490 CA CYS A 32 -2.731 1.180 -0.366 1.00 0.00 C ATOM 491 C CYS A 32 -2.428 -0.302 -0.467 1.00 0.00 C ATOM 492 O CYS A 32 -1.905 -0.896 0.477 1.00 0.00 O ATOM 493 CB CYS A 32 -1.443 2.006 -0.465 1.00 0.00 C ATOM 494 SG CYS A 32 -0.386 1.609 -1.902 1.00 0.00 S ATOM 0 H CYS A 32 -2.763 1.394 1.706 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.371 1.506 -1.186 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.708 3.062 -0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.863 1.859 0.446 1.00 0.00 H new ATOM 499 N CYS A 33 -2.791 -0.908 -1.576 1.00 0.00 N ATOM 500 CA CYS A 33 -2.592 -2.332 -1.756 1.00 0.00 C ATOM 501 C CYS A 33 -1.381 -2.584 -2.628 1.00 0.00 C ATOM 502 O CYS A 33 -1.228 -1.969 -3.682 1.00 0.00 O ATOM 503 CB CYS A 33 -3.840 -2.945 -2.389 1.00 0.00 C ATOM 504 SG CYS A 33 -5.393 -2.476 -1.554 1.00 0.00 S ATOM 0 H CYS A 33 -3.227 -0.437 -2.369 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.419 -2.797 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.894 -2.640 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.746 -4.031 -2.378 1.00 0.00 H new ATOM 509 N LEU A 34 -0.520 -3.481 -2.174 1.00 0.00 N ATOM 510 CA LEU A 34 0.698 -3.812 -2.890 1.00 0.00 C ATOM 511 C LEU A 34 1.035 -5.284 -2.711 1.00 0.00 C ATOM 512 O LEU A 34 0.873 -5.833 -1.619 1.00 0.00 O ATOM 513 CB LEU A 34 1.849 -2.947 -2.377 1.00 0.00 C ATOM 514 CG LEU A 34 1.671 -1.446 -2.586 1.00 0.00 C ATOM 515 CD1 LEU A 34 2.623 -0.662 -1.696 1.00 0.00 C ATOM 516 CD2 LEU A 34 1.898 -1.104 -4.045 1.00 0.00 C ATOM 0 H LEU A 34 -0.646 -3.997 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 34 0.546 -3.617 -3.952 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.980 -3.137 -1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.768 -3.261 -2.872 1.00 0.00 H new ATOM 0 HG LEU A 34 0.653 -1.169 -2.312 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.479 0.406 -1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.422 -0.898 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.651 -0.931 -1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.770 -0.031 -4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.909 -1.392 -4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.178 -1.643 -4.661 1.00 0.00 H new ATOM 528 N PRO A 35 1.507 -5.943 -3.780 1.00 0.00 N ATOM 529 CA PRO A 35 1.872 -7.359 -3.737 1.00 0.00 C ATOM 530 C PRO A 35 2.881 -7.649 -2.632 1.00 0.00 C ATOM 531 O PRO A 35 3.747 -6.826 -2.343 1.00 0.00 O ATOM 532 CB PRO A 35 2.503 -7.622 -5.107 1.00 0.00 C ATOM 533 CG PRO A 35 1.993 -6.540 -5.993 1.00 0.00 C ATOM 534 CD PRO A 35 1.730 -5.352 -5.112 1.00 0.00 C ATOM 0 HA PRO A 35 1.010 -7.993 -3.529 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.591 -7.601 -5.049 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.223 -8.605 -5.486 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.722 -6.296 -6.765 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.082 -6.854 -6.503 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.575 -4.663 -5.107 1.00 0.00 H new ATOM 0 HD3 PRO A 35 0.860 -4.788 -5.450 1.00 0.00 H new ATOM 542 N ALA A 36 2.766 -8.816 -2.018 1.00 0.00 N ATOM 543 CA ALA A 36 3.670 -9.211 -0.944 1.00 0.00 C ATOM 544 C ALA A 36 5.130 -9.006 -1.347 1.00 0.00 C ATOM 545 O ALA A 36 5.980 -8.697 -0.513 1.00 0.00 O ATOM 546 CB ALA A 36 3.425 -10.661 -0.557 1.00 0.00 C ATOM 0 H ALA A 36 2.054 -9.510 -2.245 1.00 0.00 H new ATOM 0 HA ALA A 36 3.468 -8.576 -0.081 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.106 -10.943 0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 36 2.396 -10.778 -0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.597 -11.302 -1.421 1.00 0.00 H new ATOM 552 N SER A 37 5.409 -9.195 -2.629 1.00 0.00 N ATOM 553 CA SER A 37 6.758 -9.046 -3.161 1.00 0.00 C ATOM 554 C SER A 37 7.252 -7.604 -3.027 1.00 0.00 C ATOM 555 O SER A 37 8.457 -7.358 -2.922 1.00 0.00 O ATOM 556 CB SER A 37 6.788 -9.482 -4.631 1.00 0.00 C ATOM 557 OG SER A 37 8.093 -9.384 -5.183 1.00 0.00 O ATOM 0 H SER A 37 4.712 -9.454 -3.327 1.00 0.00 H new ATOM 0 HA SER A 37 7.426 -9.683 -2.581 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.435 -10.510 -4.713 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.102 -8.862 -5.208 1.00 0.00 H new ATOM 0 HG SER A 37 8.074 -9.671 -6.120 1.00 0.00 H new ATOM 563 N TRP A 38 6.321 -6.659 -3.040 1.00 0.00 N ATOM 564 CA TRP A 38 6.656 -5.245 -2.931 1.00 0.00 C ATOM 565 C TRP A 38 7.599 -4.987 -1.760 1.00 0.00 C ATOM 566 O TRP A 38 7.394 -5.497 -0.657 1.00 0.00 O ATOM 567 CB TRP A 38 5.392 -4.405 -2.748 1.00 0.00 C ATOM 568 CG TRP A 38 5.673 -2.946 -2.549 1.00 0.00 C ATOM 569 CD1 TRP A 38 6.198 -2.077 -3.462 1.00 0.00 C ATOM 570 CD2 TRP A 38 5.464 -2.190 -1.351 1.00 0.00 C ATOM 571 NE1 TRP A 38 6.318 -0.824 -2.906 1.00 0.00 N ATOM 572 CE2 TRP A 38 5.872 -0.869 -1.611 1.00 0.00 C ATOM 573 CE3 TRP A 38 4.964 -2.504 -0.085 1.00 0.00 C ATOM 574 CZ2 TRP A 38 5.796 0.137 -0.650 1.00 0.00 C ATOM 575 CZ3 TRP A 38 4.889 -1.506 0.868 1.00 0.00 C ATOM 576 CH2 TRP A 38 5.302 -0.199 0.580 1.00 0.00 C ATOM 0 H TRP A 38 5.322 -6.848 -3.125 1.00 0.00 H new ATOM 0 HA TRP A 38 7.156 -4.958 -3.856 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.752 -4.529 -3.622 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.835 -4.781 -1.890 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.478 -2.335 -4.473 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.680 0.003 -3.380 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.642 -3.509 0.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.116 1.145 -0.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.506 -1.738 1.851 1.00 0.00 H new ATOM 0 HH2 TRP A 38 5.229 0.559 1.345 1.00 0.00 H new ATOM 587 N LYS A 39 8.619 -4.178 -2.004 1.00 0.00 N ATOM 588 CA LYS A 39 9.579 -3.830 -0.968 1.00 0.00 C ATOM 589 C LYS A 39 9.062 -2.664 -0.148 1.00 0.00 C ATOM 590 O LYS A 39 8.753 -1.598 -0.686 1.00 0.00 O ATOM 591 CB LYS A 39 10.940 -3.488 -1.584 1.00 0.00 C ATOM 592 CG LYS A 39 11.784 -4.709 -1.914 1.00 0.00 C ATOM 593 CD LYS A 39 10.946 -5.814 -2.534 1.00 0.00 C ATOM 594 CE LYS A 39 11.796 -7.011 -2.931 1.00 0.00 C ATOM 595 NZ LYS A 39 12.483 -7.616 -1.762 1.00 0.00 N ATOM 0 H LYS A 39 8.803 -3.750 -2.911 1.00 0.00 H new ATOM 0 HA LYS A 39 9.708 -4.691 -0.312 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.782 -2.909 -2.494 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.492 -2.851 -0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.581 -4.426 -2.601 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.261 -5.079 -1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.180 -6.131 -1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.428 -5.428 -3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.166 -7.761 -3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.538 -6.701 -3.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.912 -8.521 -2.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.225 -6.971 -1.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.794 -7.780 -1.001 1.00 0.00 H new ATOM 609 N TRP A 40 8.969 -2.876 1.152 1.00 0.00 N ATOM 610 CA TRP A 40 8.493 -1.852 2.062 1.00 0.00 C ATOM 611 C TRP A 40 9.643 -0.917 2.445 1.00 0.00 C ATOM 612 O TRP A 40 10.270 -0.312 1.570 1.00 0.00 O ATOM 613 CB TRP A 40 7.852 -2.494 3.297 1.00 0.00 C ATOM 614 CG TRP A 40 7.334 -1.511 4.308 1.00 0.00 C ATOM 615 CD1 TRP A 40 7.037 -1.777 5.613 1.00 0.00 C ATOM 616 CD2 TRP A 40 7.066 -0.112 4.114 1.00 0.00 C ATOM 617 NE1 TRP A 40 6.596 -0.640 6.239 1.00 0.00 N ATOM 618 CE2 TRP A 40 6.604 0.394 5.343 1.00 0.00 C ATOM 619 CE3 TRP A 40 7.169 0.764 3.025 1.00 0.00 C ATOM 620 CZ2 TRP A 40 6.246 1.727 5.512 1.00 0.00 C ATOM 621 CZ3 TRP A 40 6.814 2.087 3.198 1.00 0.00 C ATOM 622 CH2 TRP A 40 6.357 2.556 4.433 1.00 0.00 C ATOM 0 H TRP A 40 9.219 -3.756 1.603 1.00 0.00 H new ATOM 0 HA TRP A 40 7.727 -1.256 1.565 1.00 0.00 H new ATOM 0 HB2 TRP A 40 7.030 -3.132 2.974 1.00 0.00 H new ATOM 0 HB3 TRP A 40 8.586 -3.139 3.779 1.00 0.00 H new ATOM 0 HD1 TRP A 40 7.135 -2.744 6.085 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.308 -0.575 7.215 1.00 0.00 H new ATOM 0 HE3 TRP A 40 7.520 0.410 2.067 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.892 2.094 6.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.891 2.771 2.366 1.00 0.00 H new ATOM 0 HH2 TRP A 40 6.086 3.596 4.536 1.00 0.00 H new ATOM 633 N LYS A 41 9.923 -0.802 3.736 1.00 0.00 N ATOM 634 CA LYS A 41 11.001 0.053 4.211 1.00 0.00 C ATOM 635 C LYS A 41 12.089 -0.790 4.865 1.00 0.00 C ATOM 636 O LYS A 41 13.121 -0.223 5.280 1.00 0.00 O ATOM 637 CB LYS A 41 10.461 1.098 5.195 1.00 0.00 C ATOM 638 CG LYS A 41 9.863 0.507 6.464 1.00 0.00 C ATOM 639 CD LYS A 41 9.168 1.571 7.303 1.00 0.00 C ATOM 640 CE LYS A 41 10.136 2.643 7.783 1.00 0.00 C ATOM 641 NZ LYS A 41 9.434 3.755 8.475 1.00 0.00 N ATOM 642 OXT LYS A 41 11.915 -2.022 4.942 1.00 0.00 O ATOM 0 H LYS A 41 9.417 -1.291 4.474 1.00 0.00 H new ATOM 0 HA LYS A 41 11.434 0.578 3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 41 11.270 1.775 5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 41 9.701 1.696 4.692 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.149 -0.274 6.201 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.650 0.035 7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.376 2.035 6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.693 1.100 8.164 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.865 2.197 8.460 1.00 0.00 H new ATOM 0 HE3 LYS A 41 10.691 3.038 6.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 10.129 4.464 8.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.756 4.198 7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.925 3.383 9.302 1.00 0.00 H new