USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 467 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 29 THR OG1 : rot 112:sc= 0.985 USER MOD Set 1.2: A 30 HIS : no HD1:sc= 0.802 K(o=1.8,f=-1.3) USER MOD Set 2.1: A 20 ASN : amide:sc= 0.736 K(o=1.6,f=-2.7!) USER MOD Set 2.2: A 21 THR OG1 : rot -72:sc= 0.845 USER MOD Single : A 1 ARG N :NH3+ -150:sc= 2.44 (180deg=0.782) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -146:sc= -0.157 USER MOD Single : A 6 HIS : no HE2:sc= -0.162 K(o=-0.16,f=-3.3) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc=6.77e-05 USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= -0.0906 (180deg=-0.253) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -156:sc= 1.21 (180deg=0.773) USER MOD Single : A 25 MET CE :methyl 177:sc= 0 (180deg=-0.0314) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -76:sc= 1.34 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.039 USER MOD Single : A 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 1.41 K(o=1.4,f=-5!) USER MOD Single : A 50 THR OG1 : rot 169:sc= 0.997 USER MOD Single : A 54 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.04) USER MOD Single : A 59 ASN : amide:sc= 1.59 K(o=1.6,f=-7.6!) USER MOD Single : A 60 LYS NZ :NH3+ 173:sc=-0.000301 (180deg=-0.0636) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.069 4.717 -0.440 1.00 0.00 N ATOM 2 CA ARG A 1 12.536 3.741 0.557 1.00 0.00 C ATOM 3 C ARG A 1 12.089 2.343 0.105 1.00 0.00 C ATOM 4 O ARG A 1 11.390 2.229 -0.902 1.00 0.00 O ATOM 5 CB ARG A 1 11.958 4.077 1.951 1.00 0.00 C ATOM 6 CG ARG A 1 12.939 4.063 3.137 1.00 0.00 C ATOM 7 CD ARG A 1 13.586 2.708 3.460 1.00 0.00 C ATOM 8 NE ARG A 1 14.776 2.473 2.629 1.00 0.00 N ATOM 9 CZ ARG A 1 15.584 1.407 2.727 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.328 0.430 3.603 1.00 0.00 N ATOM 11 NH2 ARG A 1 16.660 1.325 1.939 1.00 0.00 N ATOM 0 H1 ARG A 1 12.726 5.522 -0.472 1.00 0.00 H new ATOM 0 H2 ARG A 1 12.029 4.265 -1.376 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.121 5.055 -0.178 1.00 0.00 H new ATOM 0 HA ARG A 1 13.623 3.774 0.635 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.503 5.066 1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.158 3.369 2.165 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.732 4.783 2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 1 12.410 4.411 4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 1 13.864 2.677 4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.863 1.909 3.297 1.00 0.00 H new ATOM 0 HE ARG A 1 15.004 3.174 1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.509 0.489 4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.952 -0.375 3.666 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.861 2.069 1.271 1.00 0.00 H new ATOM 0 HH22 ARG A 1 17.281 0.518 2.006 1.00 0.00 H new ATOM 27 N ILE A 2 12.457 1.299 0.846 1.00 0.00 N ATOM 28 CA ILE A 2 11.995 -0.062 0.625 1.00 0.00 C ATOM 29 C ILE A 2 10.584 -0.155 1.190 1.00 0.00 C ATOM 30 O ILE A 2 10.356 0.261 2.325 1.00 0.00 O ATOM 31 CB ILE A 2 12.983 -1.072 1.267 1.00 0.00 C ATOM 32 CG1 ILE A 2 13.501 -2.070 0.226 1.00 0.00 C ATOM 33 CG2 ILE A 2 12.448 -1.806 2.504 1.00 0.00 C ATOM 34 CD1 ILE A 2 12.419 -3.108 -0.091 1.00 0.00 C ATOM 0 H ILE A 2 13.100 1.382 1.634 1.00 0.00 H new ATOM 0 HA ILE A 2 11.964 -0.315 -0.435 1.00 0.00 H new ATOM 0 HB ILE A 2 13.808 -0.461 1.633 1.00 0.00 H new ATOM 0 HG12 ILE A 2 13.788 -1.543 -0.684 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.395 -2.568 0.601 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.210 -2.489 2.880 1.00 0.00 H new ATOM 0 HG22 ILE A 2 12.197 -1.080 3.278 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.556 -2.371 2.234 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.797 -3.813 -0.832 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.153 -3.646 0.819 1.00 0.00 H new ATOM 0 HD13 ILE A 2 11.537 -2.605 -0.486 1.00 0.00 H new ATOM 46 N CYS A 3 9.639 -0.648 0.386 1.00 0.00 N ATOM 47 CA CYS A 3 8.247 -0.773 0.797 1.00 0.00 C ATOM 48 C CYS A 3 7.596 -1.953 0.098 1.00 0.00 C ATOM 49 O CYS A 3 8.219 -2.561 -0.772 1.00 0.00 O ATOM 50 CB CYS A 3 7.486 0.508 0.452 1.00 0.00 C ATOM 51 SG CYS A 3 7.619 1.768 1.719 1.00 0.00 S ATOM 0 H CYS A 3 9.821 -0.970 -0.565 1.00 0.00 H new ATOM 0 HA CYS A 3 8.215 -0.936 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.865 0.906 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.434 0.268 0.296 1.00 0.00 H new ATOM 56 N TYR A 4 6.353 -2.279 0.473 1.00 0.00 N ATOM 57 CA TYR A 4 5.622 -3.371 -0.133 1.00 0.00 C ATOM 58 C TYR A 4 4.931 -2.858 -1.385 1.00 0.00 C ATOM 59 O TYR A 4 4.459 -1.718 -1.403 1.00 0.00 O ATOM 60 CB TYR A 4 4.578 -3.915 0.847 1.00 0.00 C ATOM 61 CG TYR A 4 5.134 -4.695 2.022 1.00 0.00 C ATOM 62 CD1 TYR A 4 5.495 -6.045 1.867 1.00 0.00 C ATOM 63 CD2 TYR A 4 5.282 -4.079 3.277 1.00 0.00 C ATOM 64 CE1 TYR A 4 6.044 -6.753 2.950 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.766 -4.808 4.374 1.00 0.00 C ATOM 66 CZ TYR A 4 6.155 -6.144 4.209 1.00 0.00 C ATOM 67 OH TYR A 4 6.693 -6.837 5.252 1.00 0.00 O ATOM 0 H TYR A 4 5.837 -1.788 1.203 1.00 0.00 H new ATOM 0 HA TYR A 4 6.311 -4.176 -0.389 1.00 0.00 H new ATOM 0 HB2 TYR A 4 3.995 -3.078 1.231 1.00 0.00 H new ATOM 0 HB3 TYR A 4 3.890 -4.558 0.299 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.351 -6.537 0.917 1.00 0.00 H new ATOM 0 HD2 TYR A 4 5.021 -3.038 3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 4 6.382 -7.770 2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.839 -4.340 5.345 1.00 0.00 H new ATOM 0 HH TYR A 4 6.698 -6.272 6.052 1.00 0.00 H new ATOM 77 N SER A 5 4.879 -3.677 -2.436 1.00 0.00 N ATOM 78 CA SER A 5 4.200 -3.295 -3.667 1.00 0.00 C ATOM 79 C SER A 5 3.728 -4.542 -4.410 1.00 0.00 C ATOM 80 O SER A 5 4.393 -5.009 -5.332 1.00 0.00 O ATOM 81 CB SER A 5 5.118 -2.444 -4.551 1.00 0.00 C ATOM 82 OG SER A 5 5.685 -1.360 -3.840 1.00 0.00 O ATOM 0 H SER A 5 5.299 -4.606 -2.456 1.00 0.00 H new ATOM 0 HA SER A 5 3.328 -2.691 -3.415 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.915 -3.069 -4.954 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.551 -2.063 -5.401 1.00 0.00 H new ATOM 0 HG SER A 5 5.781 -0.590 -4.439 1.00 0.00 H new ATOM 88 N HIS A 6 2.583 -5.083 -3.992 1.00 0.00 N ATOM 89 CA HIS A 6 1.958 -6.248 -4.593 1.00 0.00 C ATOM 90 C HIS A 6 0.463 -6.192 -4.298 1.00 0.00 C ATOM 91 O HIS A 6 0.044 -5.475 -3.384 1.00 0.00 O ATOM 92 CB HIS A 6 2.576 -7.531 -4.020 1.00 0.00 C ATOM 93 CG HIS A 6 2.376 -7.683 -2.533 1.00 0.00 C ATOM 94 ND1 HIS A 6 3.102 -6.949 -1.603 1.00 0.00 N ATOM 95 CD2 HIS A 6 1.519 -8.464 -1.794 1.00 0.00 C ATOM 96 CE1 HIS A 6 2.573 -7.214 -0.396 1.00 0.00 C ATOM 97 NE2 HIS A 6 1.629 -8.154 -0.443 1.00 0.00 N ATOM 0 H HIS A 6 2.055 -4.708 -3.204 1.00 0.00 H new ATOM 0 HA HIS A 6 2.120 -6.251 -5.671 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.141 -8.392 -4.527 1.00 0.00 H new ATOM 0 HB3 HIS A 6 3.644 -7.539 -4.238 1.00 0.00 H new ATOM 0 HD1 HIS A 6 3.887 -6.328 -1.799 1.00 0.00 H new ATOM 0 HD2 HIS A 6 0.856 -9.211 -2.204 1.00 0.00 H new ATOM 0 HE1 HIS A 6 2.880 -6.719 0.514 1.00 0.00 H new ATOM 105 N LYS A 7 -0.325 -6.925 -5.087 1.00 0.00 N ATOM 106 CA LYS A 7 -1.755 -7.080 -4.873 1.00 0.00 C ATOM 107 C LYS A 7 -1.933 -8.213 -3.861 1.00 0.00 C ATOM 108 O LYS A 7 -1.101 -9.121 -3.808 1.00 0.00 O ATOM 109 CB LYS A 7 -2.490 -7.355 -6.194 1.00 0.00 C ATOM 110 CG LYS A 7 -1.930 -8.529 -7.010 1.00 0.00 C ATOM 111 CD LYS A 7 -2.871 -8.829 -8.182 1.00 0.00 C ATOM 112 CE LYS A 7 -2.294 -9.930 -9.077 1.00 0.00 C ATOM 113 NZ LYS A 7 -3.226 -10.280 -10.162 1.00 0.00 N ATOM 0 H LYS A 7 0.022 -7.432 -5.901 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.194 -6.162 -4.483 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.540 -7.551 -5.975 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.455 -6.455 -6.807 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.935 -8.286 -7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.827 -9.410 -6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.845 -9.137 -7.802 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.029 -7.924 -8.768 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.347 -9.598 -9.501 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.082 -10.815 -8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.808 -11.028 -10.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.121 -10.620 -9.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.409 -9.440 -10.747 1.00 0.00 H new ATOM 127 N ALA A 8 -3.003 -8.185 -3.066 1.00 0.00 N ATOM 128 CA ALA A 8 -3.273 -9.168 -2.022 1.00 0.00 C ATOM 129 C ALA A 8 -3.776 -10.499 -2.595 1.00 0.00 C ATOM 130 O ALA A 8 -4.821 -11.009 -2.197 1.00 0.00 O ATOM 131 CB ALA A 8 -4.274 -8.565 -1.035 1.00 0.00 C ATOM 0 H ALA A 8 -3.720 -7.462 -3.133 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.343 -9.402 -1.504 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.488 -9.287 -0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.852 -7.662 -0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.197 -8.316 -1.559 1.00 0.00 H new ATOM 137 N SER A 9 -3.015 -11.072 -3.525 1.00 0.00 N ATOM 138 CA SER A 9 -3.272 -12.362 -4.141 1.00 0.00 C ATOM 139 C SER A 9 -1.966 -12.874 -4.751 1.00 0.00 C ATOM 140 O SER A 9 -1.974 -13.488 -5.815 1.00 0.00 O ATOM 141 CB SER A 9 -4.386 -12.228 -5.189 1.00 0.00 C ATOM 142 OG SER A 9 -3.980 -11.365 -6.233 1.00 0.00 O ATOM 0 H SER A 9 -2.169 -10.628 -3.881 1.00 0.00 H new ATOM 0 HA SER A 9 -3.616 -13.084 -3.400 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.632 -13.209 -5.595 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.291 -11.841 -4.720 1.00 0.00 H new ATOM 0 HG SER A 9 -4.699 -11.291 -6.894 1.00 0.00 H new ATOM 148 N LEU A 10 -0.850 -12.567 -4.087 1.00 0.00 N ATOM 149 CA LEU A 10 0.512 -12.926 -4.441 1.00 0.00 C ATOM 150 C LEU A 10 1.294 -12.945 -3.126 1.00 0.00 C ATOM 151 O LEU A 10 0.818 -12.351 -2.155 1.00 0.00 O ATOM 152 CB LEU A 10 1.138 -11.859 -5.359 1.00 0.00 C ATOM 153 CG LEU A 10 0.547 -11.742 -6.772 1.00 0.00 C ATOM 154 CD1 LEU A 10 1.214 -10.559 -7.483 1.00 0.00 C ATOM 155 CD2 LEU A 10 0.777 -13.012 -7.600 1.00 0.00 C ATOM 0 H LEU A 10 -0.884 -12.021 -3.226 1.00 0.00 H new ATOM 0 HA LEU A 10 0.533 -13.882 -4.964 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.046 -10.890 -4.869 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.204 -12.070 -5.451 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.529 -11.595 -6.679 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.805 -10.462 -8.489 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.023 -9.643 -6.923 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.289 -10.730 -7.543 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.342 -12.884 -8.591 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.847 -13.196 -7.694 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.305 -13.860 -7.104 1.00 0.00 H new ATOM 167 N PRO A 11 2.455 -13.616 -3.052 1.00 0.00 N ATOM 168 CA PRO A 11 3.293 -13.559 -1.867 1.00 0.00 C ATOM 169 C PRO A 11 3.686 -12.105 -1.588 1.00 0.00 C ATOM 170 O PRO A 11 3.694 -11.282 -2.505 1.00 0.00 O ATOM 171 CB PRO A 11 4.525 -14.415 -2.182 1.00 0.00 C ATOM 172 CG PRO A 11 4.029 -15.364 -3.274 1.00 0.00 C ATOM 173 CD PRO A 11 3.033 -14.502 -4.049 1.00 0.00 C ATOM 0 HA PRO A 11 2.782 -13.931 -0.979 1.00 0.00 H new ATOM 0 HB2 PRO A 11 5.360 -13.805 -2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.871 -14.960 -1.303 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.844 -15.710 -3.910 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.554 -16.251 -2.854 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.529 -13.938 -4.839 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.267 -15.114 -4.526 1.00 0.00 H new ATOM 181 N ARG A 12 4.024 -11.776 -0.339 1.00 0.00 N ATOM 182 CA ARG A 12 4.415 -10.413 -0.022 1.00 0.00 C ATOM 183 C ARG A 12 5.699 -10.052 -0.766 1.00 0.00 C ATOM 184 O ARG A 12 6.761 -10.586 -0.453 1.00 0.00 O ATOM 185 CB ARG A 12 4.623 -10.222 1.480 1.00 0.00 C ATOM 186 CG ARG A 12 3.301 -10.139 2.249 1.00 0.00 C ATOM 187 CD ARG A 12 3.579 -9.873 3.733 1.00 0.00 C ATOM 188 NE ARG A 12 2.367 -9.434 4.437 1.00 0.00 N ATOM 189 CZ ARG A 12 1.898 -8.176 4.438 1.00 0.00 C ATOM 190 NH1 ARG A 12 2.485 -7.207 3.732 1.00 0.00 N ATOM 191 NH2 ARG A 12 0.817 -7.852 5.150 1.00 0.00 N ATOM 0 H ARG A 12 4.033 -12.423 0.449 1.00 0.00 H new ATOM 0 HA ARG A 12 3.607 -9.754 -0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.215 -11.050 1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.197 -9.311 1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.680 -9.343 1.838 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.744 -11.069 2.135 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.964 -10.779 4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.353 -9.111 3.829 1.00 0.00 H new ATOM 0 HE ARG A 12 1.844 -10.135 4.963 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.312 -7.413 3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.106 -6.260 3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.337 -8.564 5.702 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.470 -6.893 5.143 1.00 0.00 H new ATOM 205 N ALA A 13 5.595 -9.132 -1.727 1.00 0.00 N ATOM 206 CA ALA A 13 6.717 -8.652 -2.515 1.00 0.00 C ATOM 207 C ALA A 13 6.927 -7.171 -2.212 1.00 0.00 C ATOM 208 O ALA A 13 5.967 -6.392 -2.128 1.00 0.00 O ATOM 209 CB ALA A 13 6.472 -8.893 -4.006 1.00 0.00 C ATOM 0 H ALA A 13 4.708 -8.695 -1.979 1.00 0.00 H new ATOM 0 HA ALA A 13 7.621 -9.201 -2.250 1.00 0.00 H new ATOM 0 HB1 ALA A 13 7.324 -8.526 -4.579 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.346 -9.961 -4.186 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.571 -8.364 -4.317 1.00 0.00 H new ATOM 215 N THR A 14 8.196 -6.813 -2.021 1.00 0.00 N ATOM 216 CA THR A 14 8.664 -5.481 -1.708 1.00 0.00 C ATOM 217 C THR A 14 9.582 -4.974 -2.811 1.00 0.00 C ATOM 218 O THR A 14 10.049 -5.748 -3.647 1.00 0.00 O ATOM 219 CB THR A 14 9.433 -5.528 -0.379 1.00 0.00 C ATOM 220 OG1 THR A 14 10.413 -6.545 -0.458 1.00 0.00 O ATOM 221 CG2 THR A 14 8.540 -5.833 0.822 1.00 0.00 C ATOM 0 H THR A 14 8.959 -7.487 -2.086 1.00 0.00 H new ATOM 0 HA THR A 14 7.812 -4.806 -1.625 1.00 0.00 H new ATOM 0 HB THR A 14 9.869 -4.540 -0.229 1.00 0.00 H new ATOM 0 HG1 THR A 14 10.912 -6.584 0.384 1.00 0.00 H new ATOM 0 HG21 THR A 14 9.144 -5.852 1.729 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.775 -5.062 0.912 1.00 0.00 H new ATOM 0 HG23 THR A 14 8.063 -6.803 0.684 1.00 0.00 H new ATOM 229 N LYS A 15 9.829 -3.664 -2.813 1.00 0.00 N ATOM 230 CA LYS A 15 10.758 -3.054 -3.755 1.00 0.00 C ATOM 231 C LYS A 15 11.327 -1.746 -3.207 1.00 0.00 C ATOM 232 O LYS A 15 10.705 -1.072 -2.382 1.00 0.00 O ATOM 233 CB LYS A 15 10.095 -2.845 -5.123 1.00 0.00 C ATOM 234 CG LYS A 15 8.736 -2.144 -5.028 1.00 0.00 C ATOM 235 CD LYS A 15 8.180 -1.770 -6.412 1.00 0.00 C ATOM 236 CE LYS A 15 8.152 -2.930 -7.421 1.00 0.00 C ATOM 237 NZ LYS A 15 7.433 -4.113 -6.914 1.00 0.00 N ATOM 0 H LYS A 15 9.394 -3.005 -2.168 1.00 0.00 H new ATOM 0 HA LYS A 15 11.593 -3.741 -3.891 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.758 -2.256 -5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.966 -3.812 -5.610 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.027 -2.796 -4.517 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.835 -1.243 -4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.167 -1.385 -6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.781 -0.960 -6.825 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.680 -2.592 -8.343 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.175 -3.212 -7.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.561 -4.906 -7.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.810 -4.375 -5.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.420 -3.893 -6.828 1.00 0.00 H new ATOM 251 N THR A 16 12.535 -1.422 -3.678 1.00 0.00 N ATOM 252 CA THR A 16 13.297 -0.237 -3.337 1.00 0.00 C ATOM 253 C THR A 16 12.781 0.953 -4.144 1.00 0.00 C ATOM 254 O THR A 16 13.324 1.292 -5.193 1.00 0.00 O ATOM 255 CB THR A 16 14.783 -0.511 -3.615 1.00 0.00 C ATOM 256 OG1 THR A 16 15.112 -1.826 -3.208 1.00 0.00 O ATOM 257 CG2 THR A 16 15.654 0.493 -2.855 1.00 0.00 C ATOM 0 H THR A 16 13.027 -2.019 -4.344 1.00 0.00 H new ATOM 0 HA THR A 16 13.181 0.006 -2.281 1.00 0.00 H new ATOM 0 HB THR A 16 14.967 -0.406 -4.684 1.00 0.00 H new ATOM 0 HG1 THR A 16 16.060 -1.997 -3.389 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.705 0.290 -3.059 1.00 0.00 H new ATOM 0 HG22 THR A 16 15.410 1.505 -3.179 1.00 0.00 H new ATOM 0 HG23 THR A 16 15.467 0.400 -1.785 1.00 0.00 H new ATOM 265 N CYS A 17 11.717 1.587 -3.660 1.00 0.00 N ATOM 266 CA CYS A 17 11.167 2.768 -4.305 1.00 0.00 C ATOM 267 C CYS A 17 12.001 3.973 -3.891 1.00 0.00 C ATOM 268 O CYS A 17 12.756 3.906 -2.921 1.00 0.00 O ATOM 269 CB CYS A 17 9.718 2.979 -3.866 1.00 0.00 C ATOM 270 SG CYS A 17 8.533 1.829 -4.586 1.00 0.00 S ATOM 0 H CYS A 17 11.218 1.298 -2.818 1.00 0.00 H new ATOM 0 HA CYS A 17 11.191 2.642 -5.387 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.667 2.898 -2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.420 3.995 -4.124 1.00 0.00 H new ATOM 275 N VAL A 18 11.843 5.101 -4.580 1.00 0.00 N ATOM 276 CA VAL A 18 12.526 6.326 -4.193 1.00 0.00 C ATOM 277 C VAL A 18 11.790 6.901 -2.977 1.00 0.00 C ATOM 278 O VAL A 18 12.370 7.027 -1.897 1.00 0.00 O ATOM 279 CB VAL A 18 12.554 7.308 -5.380 1.00 0.00 C ATOM 280 CG1 VAL A 18 13.225 8.630 -4.985 1.00 0.00 C ATOM 281 CG2 VAL A 18 13.322 6.700 -6.562 1.00 0.00 C ATOM 0 H VAL A 18 11.250 5.189 -5.405 1.00 0.00 H new ATOM 0 HA VAL A 18 13.564 6.136 -3.922 1.00 0.00 H new ATOM 0 HB VAL A 18 11.521 7.501 -5.670 1.00 0.00 H new ATOM 0 HG11 VAL A 18 13.231 9.305 -5.841 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.671 9.088 -4.166 1.00 0.00 H new ATOM 0 HG13 VAL A 18 14.250 8.437 -4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 18 13.332 7.407 -7.392 1.00 0.00 H new ATOM 0 HG22 VAL A 18 14.346 6.483 -6.258 1.00 0.00 H new ATOM 0 HG23 VAL A 18 12.834 5.778 -6.877 1.00 0.00 H new ATOM 291 N GLU A 19 10.491 7.163 -3.169 1.00 0.00 N ATOM 292 CA GLU A 19 9.542 7.796 -2.263 1.00 0.00 C ATOM 293 C GLU A 19 9.807 7.589 -0.778 1.00 0.00 C ATOM 294 O GLU A 19 10.089 6.484 -0.310 1.00 0.00 O ATOM 295 CB GLU A 19 8.123 7.288 -2.537 1.00 0.00 C ATOM 296 CG GLU A 19 7.714 7.385 -4.002 1.00 0.00 C ATOM 297 CD GLU A 19 8.015 8.745 -4.620 1.00 0.00 C ATOM 298 OE1 GLU A 19 7.286 9.700 -4.274 1.00 0.00 O ATOM 299 OE2 GLU A 19 8.986 8.803 -5.405 1.00 0.00 O ATOM 0 H GLU A 19 10.042 6.910 -4.049 1.00 0.00 H new ATOM 0 HA GLU A 19 9.661 8.860 -2.469 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.049 6.249 -2.216 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.418 7.859 -1.933 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.233 6.612 -4.569 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.647 7.182 -4.089 1.00 0.00 H new ATOM 306 N ASN A 20 9.610 8.680 -0.044 1.00 0.00 N ATOM 307 CA ASN A 20 9.719 8.724 1.402 1.00 0.00 C ATOM 308 C ASN A 20 8.446 8.181 2.047 1.00 0.00 C ATOM 309 O ASN A 20 8.457 7.880 3.239 1.00 0.00 O ATOM 310 CB ASN A 20 9.946 10.171 1.866 1.00 0.00 C ATOM 311 CG ASN A 20 8.668 11.013 1.798 1.00 0.00 C ATOM 312 OD1 ASN A 20 7.883 10.899 0.859 1.00 0.00 O ATOM 313 ND2 ASN A 20 8.427 11.849 2.804 1.00 0.00 N ATOM 0 H ASN A 20 9.363 9.581 -0.455 1.00 0.00 H new ATOM 0 HA ASN A 20 10.565 8.106 1.705 1.00 0.00 H new ATOM 0 HB2 ASN A 20 10.321 10.167 2.889 1.00 0.00 H new ATOM 0 HB3 ASN A 20 10.715 10.632 1.246 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.576 12.412 2.807 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.093 11.927 3.573 1.00 0.00 H new ATOM 320 N THR A 21 7.349 8.087 1.286 1.00 0.00 N ATOM 321 CA THR A 21 6.066 7.663 1.803 1.00 0.00 C ATOM 322 C THR A 21 5.662 6.430 1.023 1.00 0.00 C ATOM 323 O THR A 21 6.231 6.176 -0.039 1.00 0.00 O ATOM 324 CB THR A 21 5.060 8.811 1.611 1.00 0.00 C ATOM 325 OG1 THR A 21 5.392 9.570 0.460 1.00 0.00 O ATOM 326 CG2 THR A 21 5.057 9.746 2.820 1.00 0.00 C ATOM 0 H THR A 21 7.339 8.307 0.290 1.00 0.00 H new ATOM 0 HA THR A 21 6.102 7.423 2.866 1.00 0.00 H new ATOM 0 HB THR A 21 4.073 8.364 1.495 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.197 10.100 0.638 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.337 10.548 2.658 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.780 9.185 3.713 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.051 10.172 2.953 1.00 0.00 H new ATOM 334 N CYS A 22 4.707 5.659 1.539 1.00 0.00 N ATOM 335 CA CYS A 22 4.164 4.488 0.884 1.00 0.00 C ATOM 336 C CYS A 22 2.715 4.374 1.320 1.00 0.00 C ATOM 337 O CYS A 22 2.266 5.144 2.171 1.00 0.00 O ATOM 338 CB CYS A 22 4.976 3.241 1.235 1.00 0.00 C ATOM 339 SG CYS A 22 6.730 3.386 0.820 1.00 0.00 S ATOM 0 H CYS A 22 4.283 5.843 2.449 1.00 0.00 H new ATOM 0 HA CYS A 22 4.218 4.579 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.878 3.041 2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.556 2.383 0.710 1.00 0.00 H new ATOM 344 N TYR A 23 1.975 3.450 0.715 1.00 0.00 N ATOM 345 CA TYR A 23 0.572 3.264 1.014 1.00 0.00 C ATOM 346 C TYR A 23 0.197 1.805 1.003 1.00 0.00 C ATOM 347 O TYR A 23 0.902 0.952 0.447 1.00 0.00 O ATOM 348 CB TYR A 23 -0.294 3.942 -0.048 1.00 0.00 C ATOM 349 CG TYR A 23 -0.200 3.337 -1.446 1.00 0.00 C ATOM 350 CD1 TYR A 23 -1.075 2.300 -1.827 1.00 0.00 C ATOM 351 CD2 TYR A 23 0.732 3.820 -2.381 1.00 0.00 C ATOM 352 CE1 TYR A 23 -1.107 1.843 -3.154 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.662 3.403 -3.722 1.00 0.00 C ATOM 354 CZ TYR A 23 -0.279 2.439 -4.116 1.00 0.00 C ATOM 355 OH TYR A 23 -0.305 2.012 -5.409 1.00 0.00 O ATOM 0 H TYR A 23 2.337 2.813 0.005 1.00 0.00 H new ATOM 0 HA TYR A 23 0.404 3.695 2.001 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.334 3.906 0.277 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.014 4.994 -0.105 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -1.727 1.853 -1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.501 4.511 -2.070 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.767 1.035 -3.433 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.336 3.827 -4.452 1.00 0.00 H new ATOM 0 HH TYR A 23 0.331 2.536 -5.939 1.00 0.00 H new ATOM 365 N LYS A 24 -0.989 1.598 1.566 1.00 0.00 N ATOM 366 CA LYS A 24 -1.714 0.352 1.513 1.00 0.00 C ATOM 367 C LYS A 24 -3.125 0.718 1.049 1.00 0.00 C ATOM 368 O LYS A 24 -3.756 1.631 1.589 1.00 0.00 O ATOM 369 CB LYS A 24 -1.631 -0.413 2.838 1.00 0.00 C ATOM 370 CG LYS A 24 -2.253 0.316 4.032 1.00 0.00 C ATOM 371 CD LYS A 24 -2.054 -0.486 5.325 1.00 0.00 C ATOM 372 CE LYS A 24 -0.623 -0.360 5.855 1.00 0.00 C ATOM 373 NZ LYS A 24 -0.411 -1.175 7.061 1.00 0.00 N ATOM 0 H LYS A 24 -1.481 2.324 2.087 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.283 -0.359 0.808 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.127 -1.376 2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.584 -0.619 3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.801 1.302 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.317 0.471 3.855 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.755 -0.135 6.082 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.283 -1.536 5.141 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.079 -0.668 5.081 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.410 0.685 6.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.378 -0.781 7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.275 -1.170 7.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.186 -2.152 6.785 1.00 0.00 H new ATOM 387 N MET A 25 -3.556 0.079 -0.037 1.00 0.00 N ATOM 388 CA MET A 25 -4.843 0.286 -0.675 1.00 0.00 C ATOM 389 C MET A 25 -5.806 -0.816 -0.245 1.00 0.00 C ATOM 390 O MET A 25 -5.458 -1.998 -0.263 1.00 0.00 O ATOM 391 CB MET A 25 -4.673 0.350 -2.186 1.00 0.00 C ATOM 392 CG MET A 25 -5.977 0.752 -2.891 1.00 0.00 C ATOM 393 SD MET A 25 -5.818 1.273 -4.617 1.00 0.00 S ATOM 394 CE MET A 25 -5.092 -0.211 -5.340 1.00 0.00 C ATOM 0 H MET A 25 -2.990 -0.625 -0.511 1.00 0.00 H new ATOM 0 HA MET A 25 -5.268 1.239 -0.361 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.890 1.067 -2.433 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.344 -0.621 -2.556 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.665 -0.093 -2.849 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.436 1.565 -2.328 1.00 0.00 H new ATOM 0 HE1 MET A 25 -4.979 -0.074 -6.415 1.00 0.00 H new ATOM 0 HE2 MET A 25 -4.115 -0.393 -4.893 1.00 0.00 H new ATOM 0 HE3 MET A 25 -5.743 -1.064 -5.149 1.00 0.00 H new ATOM 404 N PHE A 26 -7.019 -0.417 0.134 1.00 0.00 N ATOM 405 CA PHE A 26 -8.077 -1.263 0.655 1.00 0.00 C ATOM 406 C PHE A 26 -9.409 -0.790 0.093 1.00 0.00 C ATOM 407 O PHE A 26 -9.500 0.331 -0.407 1.00 0.00 O ATOM 408 CB PHE A 26 -8.098 -1.156 2.189 1.00 0.00 C ATOM 409 CG PHE A 26 -8.285 0.250 2.745 1.00 0.00 C ATOM 410 CD1 PHE A 26 -7.241 1.189 2.674 1.00 0.00 C ATOM 411 CD2 PHE A 26 -9.466 0.594 3.430 1.00 0.00 C ATOM 412 CE1 PHE A 26 -7.383 2.442 3.279 1.00 0.00 C ATOM 413 CE2 PHE A 26 -9.526 1.779 4.186 1.00 0.00 C ATOM 414 CZ PHE A 26 -8.454 2.685 4.148 1.00 0.00 C ATOM 0 H PHE A 26 -7.300 0.562 0.080 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.904 -2.300 0.366 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -8.901 -1.788 2.569 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -7.163 -1.560 2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.328 0.942 2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -10.328 -0.054 3.375 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.666 3.223 3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.393 1.991 4.793 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.455 3.559 4.782 1.00 0.00 H new ATOM 424 N ILE A 27 -10.444 -1.629 0.150 1.00 0.00 N ATOM 425 CA ILE A 27 -11.776 -1.176 -0.220 1.00 0.00 C ATOM 426 C ILE A 27 -12.230 -0.330 0.965 1.00 0.00 C ATOM 427 O ILE A 27 -12.156 -0.787 2.102 1.00 0.00 O ATOM 428 CB ILE A 27 -12.718 -2.346 -0.531 1.00 0.00 C ATOM 429 CG1 ILE A 27 -12.186 -3.064 -1.781 1.00 0.00 C ATOM 430 CG2 ILE A 27 -14.135 -1.813 -0.791 1.00 0.00 C ATOM 431 CD1 ILE A 27 -13.059 -4.245 -2.204 1.00 0.00 C ATOM 0 H ILE A 27 -10.385 -2.604 0.443 1.00 0.00 H new ATOM 0 HA ILE A 27 -11.780 -0.597 -1.144 1.00 0.00 H new ATOM 0 HB ILE A 27 -12.759 -3.038 0.310 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -12.123 -2.352 -2.604 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -11.173 -3.418 -1.587 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -14.802 -2.646 -1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -14.493 -1.286 0.093 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -14.116 -1.129 -1.639 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -12.633 -4.712 -3.092 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -13.101 -4.974 -1.395 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -14.066 -3.892 -2.427 1.00 0.00 H new ATOM 443 N ARG A 28 -12.683 0.895 0.704 1.00 0.00 N ATOM 444 CA ARG A 28 -13.037 1.884 1.720 1.00 0.00 C ATOM 445 C ARG A 28 -13.869 1.309 2.870 1.00 0.00 C ATOM 446 O ARG A 28 -13.576 1.557 4.039 1.00 0.00 O ATOM 447 CB ARG A 28 -13.743 3.061 1.030 1.00 0.00 C ATOM 448 CG ARG A 28 -14.170 4.150 2.023 1.00 0.00 C ATOM 449 CD ARG A 28 -14.565 5.432 1.283 1.00 0.00 C ATOM 450 NE ARG A 28 -15.329 6.335 2.155 1.00 0.00 N ATOM 451 CZ ARG A 28 -14.825 7.221 3.029 1.00 0.00 C ATOM 452 NH1 ARG A 28 -13.507 7.391 3.179 1.00 0.00 N ATOM 453 NH2 ARG A 28 -15.668 7.950 3.767 1.00 0.00 N ATOM 0 H ARG A 28 -12.818 1.236 -0.248 1.00 0.00 H new ATOM 0 HA ARG A 28 -12.119 2.229 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -13.077 3.494 0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.621 2.694 0.498 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -15.010 3.795 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -13.353 4.360 2.714 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -13.669 5.939 0.925 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -15.160 5.180 0.405 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.346 6.283 2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.855 6.840 2.621 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.154 8.072 3.851 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -16.675 7.828 3.661 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.304 8.628 4.436 1.00 0.00 H new ATOM 467 N THR A 29 -14.898 0.533 2.544 1.00 0.00 N ATOM 468 CA THR A 29 -15.815 -0.055 3.509 1.00 0.00 C ATOM 469 C THR A 29 -15.205 -1.218 4.304 1.00 0.00 C ATOM 470 O THR A 29 -15.823 -1.674 5.265 1.00 0.00 O ATOM 471 CB THR A 29 -17.054 -0.530 2.733 1.00 0.00 C ATOM 472 OG1 THR A 29 -16.649 -1.220 1.565 1.00 0.00 O ATOM 473 CG2 THR A 29 -17.907 0.666 2.300 1.00 0.00 C ATOM 0 H THR A 29 -15.121 0.291 1.578 1.00 0.00 H new ATOM 0 HA THR A 29 -16.068 0.702 4.252 1.00 0.00 H new ATOM 0 HB THR A 29 -17.634 -1.183 3.386 1.00 0.00 H new ATOM 0 HG1 THR A 29 -16.877 -2.169 1.650 1.00 0.00 H new ATOM 0 HG21 THR A 29 -18.780 0.311 1.752 1.00 0.00 H new ATOM 0 HG22 THR A 29 -18.232 1.219 3.181 1.00 0.00 H new ATOM 0 HG23 THR A 29 -17.317 1.320 1.658 1.00 0.00 H new ATOM 481 N HIS A 30 -14.022 -1.713 3.925 1.00 0.00 N ATOM 482 CA HIS A 30 -13.374 -2.873 4.526 1.00 0.00 C ATOM 483 C HIS A 30 -11.925 -2.543 4.881 1.00 0.00 C ATOM 484 O HIS A 30 -10.982 -3.067 4.292 1.00 0.00 O ATOM 485 CB HIS A 30 -13.492 -4.049 3.545 1.00 0.00 C ATOM 486 CG HIS A 30 -14.909 -4.235 3.068 1.00 0.00 C ATOM 487 ND1 HIS A 30 -15.977 -4.360 3.944 1.00 0.00 N ATOM 488 CD2 HIS A 30 -15.474 -4.145 1.820 1.00 0.00 C ATOM 489 CE1 HIS A 30 -17.102 -4.267 3.218 1.00 0.00 C ATOM 490 NE2 HIS A 30 -16.862 -4.085 1.917 1.00 0.00 N ATOM 0 H HIS A 30 -13.476 -1.301 3.168 1.00 0.00 H new ATOM 0 HA HIS A 30 -13.861 -3.153 5.460 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -12.839 -3.876 2.689 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -13.148 -4.963 4.029 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -14.920 -4.124 0.893 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -18.094 -4.332 3.640 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -17.538 -3.936 1.168 1.00 0.00 H new ATOM 498 N ARG A 31 -11.752 -1.678 5.883 1.00 0.00 N ATOM 499 CA ARG A 31 -10.462 -1.246 6.395 1.00 0.00 C ATOM 500 C ARG A 31 -9.516 -2.426 6.608 1.00 0.00 C ATOM 501 O ARG A 31 -8.357 -2.393 6.206 1.00 0.00 O ATOM 502 CB ARG A 31 -10.703 -0.482 7.699 1.00 0.00 C ATOM 503 CG ARG A 31 -11.613 0.736 7.464 1.00 0.00 C ATOM 504 CD ARG A 31 -12.906 0.730 8.289 1.00 0.00 C ATOM 505 NE ARG A 31 -13.853 -0.301 7.833 1.00 0.00 N ATOM 506 CZ ARG A 31 -14.088 -1.486 8.416 1.00 0.00 C ATOM 507 NH1 ARG A 31 -13.454 -1.850 9.536 1.00 0.00 N ATOM 508 NH2 ARG A 31 -14.966 -2.322 7.856 1.00 0.00 N ATOM 0 H ARG A 31 -12.537 -1.248 6.373 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.977 -0.596 5.667 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -11.159 -1.145 8.434 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -9.750 -0.154 8.114 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -11.053 1.642 7.695 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -11.872 0.782 6.406 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -12.664 0.560 9.338 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -13.380 1.710 8.225 1.00 0.00 H new ATOM 0 HE ARG A 31 -14.385 -0.093 6.988 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.775 -1.221 9.965 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.649 -2.756 9.961 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -15.447 -2.056 6.997 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -15.155 -3.227 8.287 1.00 0.00 H new ATOM 522 N GLU A 32 -10.041 -3.497 7.203 1.00 0.00 N ATOM 523 CA GLU A 32 -9.295 -4.705 7.523 1.00 0.00 C ATOM 524 C GLU A 32 -8.945 -5.609 6.341 1.00 0.00 C ATOM 525 O GLU A 32 -8.401 -6.694 6.534 1.00 0.00 O ATOM 526 CB GLU A 32 -10.066 -5.477 8.604 1.00 0.00 C ATOM 527 CG GLU A 32 -11.303 -6.240 8.087 1.00 0.00 C ATOM 528 CD GLU A 32 -12.390 -5.357 7.480 1.00 0.00 C ATOM 529 OE1 GLU A 32 -12.582 -4.243 8.014 1.00 0.00 O ATOM 530 OE2 GLU A 32 -13.009 -5.801 6.491 1.00 0.00 O ATOM 0 H GLU A 32 -11.021 -3.546 7.481 1.00 0.00 H new ATOM 0 HA GLU A 32 -8.319 -4.377 7.882 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -9.389 -6.187 9.078 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.384 -4.776 9.376 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.980 -6.962 7.337 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.734 -6.808 8.912 1.00 0.00 H new ATOM 537 N TYR A 33 -9.249 -5.163 5.132 1.00 0.00 N ATOM 538 CA TYR A 33 -8.976 -5.873 3.891 1.00 0.00 C ATOM 539 C TYR A 33 -8.040 -5.038 3.019 1.00 0.00 C ATOM 540 O TYR A 33 -8.480 -4.218 2.214 1.00 0.00 O ATOM 541 CB TYR A 33 -10.286 -6.203 3.159 1.00 0.00 C ATOM 542 CG TYR A 33 -10.087 -6.732 1.746 1.00 0.00 C ATOM 543 CD1 TYR A 33 -9.170 -7.774 1.502 1.00 0.00 C ATOM 544 CD2 TYR A 33 -10.684 -6.066 0.658 1.00 0.00 C ATOM 545 CE1 TYR A 33 -8.816 -8.109 0.184 1.00 0.00 C ATOM 546 CE2 TYR A 33 -10.355 -6.428 -0.659 1.00 0.00 C ATOM 547 CZ TYR A 33 -9.408 -7.437 -0.896 1.00 0.00 C ATOM 548 OH TYR A 33 -9.026 -7.730 -2.171 1.00 0.00 O ATOM 0 H TYR A 33 -9.709 -4.265 4.982 1.00 0.00 H new ATOM 0 HA TYR A 33 -8.483 -6.819 4.116 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -10.838 -6.943 3.739 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -10.903 -5.306 3.117 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -8.738 -8.316 2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -11.397 -5.275 0.837 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -8.087 -8.885 0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.831 -5.929 -1.490 1.00 0.00 H new ATOM 0 HH TYR A 33 -9.534 -7.176 -2.800 1.00 0.00 H new ATOM 558 N ILE A 34 -6.735 -5.287 3.140 1.00 0.00 N ATOM 559 CA ILE A 34 -5.749 -4.619 2.308 1.00 0.00 C ATOM 560 C ILE A 34 -5.799 -5.345 0.966 1.00 0.00 C ATOM 561 O ILE A 34 -5.574 -6.550 0.900 1.00 0.00 O ATOM 562 CB ILE A 34 -4.351 -4.686 2.947 1.00 0.00 C ATOM 563 CG1 ILE A 34 -4.332 -4.098 4.372 1.00 0.00 C ATOM 564 CG2 ILE A 34 -3.345 -3.948 2.050 1.00 0.00 C ATOM 565 CD1 ILE A 34 -4.946 -2.698 4.500 1.00 0.00 C ATOM 0 H ILE A 34 -6.342 -5.949 3.809 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.963 -3.557 2.190 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.071 -5.736 3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.867 -4.776 5.037 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.300 -4.060 4.720 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.354 -3.994 2.501 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.319 -4.420 1.068 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.648 -2.906 1.945 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.887 -2.368 5.537 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.398 -2.001 3.866 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.990 -2.729 4.188 1.00 0.00 H new ATOM 577 N SER A 35 -6.159 -4.616 -0.088 1.00 0.00 N ATOM 578 CA SER A 35 -6.315 -5.133 -1.433 1.00 0.00 C ATOM 579 C SER A 35 -4.990 -5.107 -2.192 1.00 0.00 C ATOM 580 O SER A 35 -4.735 -5.993 -3.004 1.00 0.00 O ATOM 581 CB SER A 35 -7.359 -4.286 -2.166 1.00 0.00 C ATOM 582 OG SER A 35 -8.486 -4.061 -1.338 1.00 0.00 O ATOM 0 H SER A 35 -6.355 -3.617 -0.020 1.00 0.00 H new ATOM 0 HA SER A 35 -6.644 -6.171 -1.380 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.921 -3.332 -2.460 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.668 -4.791 -3.081 1.00 0.00 H new ATOM 0 HG SER A 35 -9.037 -4.871 -1.308 1.00 0.00 H new ATOM 588 N GLU A 36 -4.156 -4.087 -1.965 1.00 0.00 N ATOM 589 CA GLU A 36 -2.883 -3.929 -2.658 1.00 0.00 C ATOM 590 C GLU A 36 -2.021 -2.947 -1.871 1.00 0.00 C ATOM 591 O GLU A 36 -2.530 -2.302 -0.961 1.00 0.00 O ATOM 592 CB GLU A 36 -3.182 -3.430 -4.087 1.00 0.00 C ATOM 593 CG GLU A 36 -1.962 -3.096 -4.958 1.00 0.00 C ATOM 594 CD GLU A 36 -2.378 -2.761 -6.386 1.00 0.00 C ATOM 595 OE1 GLU A 36 -2.650 -3.721 -7.137 1.00 0.00 O ATOM 596 OE2 GLU A 36 -2.427 -1.550 -6.694 1.00 0.00 O ATOM 0 H GLU A 36 -4.350 -3.347 -1.291 1.00 0.00 H new ATOM 0 HA GLU A 36 -2.334 -4.868 -2.729 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.771 -4.191 -4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.806 -2.539 -4.015 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.424 -2.252 -4.526 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.275 -3.942 -4.966 1.00 0.00 H new ATOM 603 N ARG A 37 -0.730 -2.838 -2.187 1.00 0.00 N ATOM 604 CA ARG A 37 0.167 -1.858 -1.583 1.00 0.00 C ATOM 605 C ARG A 37 1.004 -1.184 -2.656 1.00 0.00 C ATOM 606 O ARG A 37 1.083 -1.674 -3.782 1.00 0.00 O ATOM 607 CB ARG A 37 1.089 -2.522 -0.558 1.00 0.00 C ATOM 608 CG ARG A 37 0.425 -2.602 0.813 1.00 0.00 C ATOM 609 CD ARG A 37 0.567 -3.975 1.465 1.00 0.00 C ATOM 610 NE ARG A 37 -0.101 -5.001 0.652 1.00 0.00 N ATOM 611 CZ ARG A 37 -0.585 -6.160 1.118 1.00 0.00 C ATOM 612 NH1 ARG A 37 -0.461 -6.491 2.408 1.00 0.00 N ATOM 613 NH2 ARG A 37 -1.198 -6.993 0.271 1.00 0.00 N ATOM 0 H ARG A 37 -0.275 -3.435 -2.877 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.442 -1.111 -1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 37 1.351 -3.524 -0.897 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.019 -1.958 -0.482 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.863 -1.848 1.467 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -0.633 -2.361 0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.622 -4.223 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 37 0.134 -3.956 2.465 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.204 -4.816 -0.346 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.008 -5.857 3.054 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.836 -7.378 2.745 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.291 -6.742 -0.713 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.572 -7.880 0.609 1.00 0.00 H new ATOM 627 N GLY A 38 1.630 -0.061 -2.298 1.00 0.00 N ATOM 628 CA GLY A 38 2.499 0.648 -3.224 1.00 0.00 C ATOM 629 C GLY A 38 3.250 1.783 -2.538 1.00 0.00 C ATOM 630 O GLY A 38 3.185 1.921 -1.316 1.00 0.00 O ATOM 0 H GLY A 38 1.549 0.371 -1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.214 -0.050 -3.659 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.905 1.049 -4.045 1.00 0.00 H new ATOM 634 N CYS A 39 3.942 2.603 -3.335 1.00 0.00 N ATOM 635 CA CYS A 39 4.832 3.663 -2.886 1.00 0.00 C ATOM 636 C CYS A 39 4.241 5.065 -3.091 1.00 0.00 C ATOM 637 O CYS A 39 3.357 5.255 -3.919 1.00 0.00 O ATOM 638 CB CYS A 39 6.144 3.489 -3.646 1.00 0.00 C ATOM 639 SG CYS A 39 6.979 1.941 -3.222 1.00 0.00 S ATOM 0 H CYS A 39 3.891 2.539 -4.352 1.00 0.00 H new ATOM 0 HA CYS A 39 4.989 3.582 -1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.947 3.512 -4.718 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.804 4.328 -3.425 1.00 0.00 H new ATOM 644 N GLY A 40 4.747 6.030 -2.312 1.00 0.00 N ATOM 645 CA GLY A 40 4.382 7.444 -2.218 1.00 0.00 C ATOM 646 C GLY A 40 2.910 7.720 -2.547 1.00 0.00 C ATOM 647 O GLY A 40 2.559 8.302 -3.569 1.00 0.00 O ATOM 0 H GLY A 40 5.504 5.812 -1.664 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.593 7.799 -1.209 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.012 8.019 -2.897 1.00 0.00 H new ATOM 651 N CYS A 41 2.077 7.279 -1.602 1.00 0.00 N ATOM 652 CA CYS A 41 0.625 7.334 -1.494 1.00 0.00 C ATOM 653 C CYS A 41 -0.125 8.301 -2.421 1.00 0.00 C ATOM 654 O CYS A 41 -0.292 9.471 -2.079 1.00 0.00 O ATOM 655 CB CYS A 41 0.330 7.683 -0.040 1.00 0.00 C ATOM 656 SG CYS A 41 -1.390 7.476 0.450 1.00 0.00 S ATOM 0 H CYS A 41 2.465 6.811 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 41 0.253 6.363 -1.820 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.954 7.061 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.622 8.718 0.137 1.00 0.00 H new ATOM 661 N PRO A 42 -0.631 7.814 -3.566 1.00 0.00 N ATOM 662 CA PRO A 42 -1.457 8.583 -4.474 1.00 0.00 C ATOM 663 C PRO A 42 -2.941 8.348 -4.168 1.00 0.00 C ATOM 664 O PRO A 42 -3.314 7.537 -3.315 1.00 0.00 O ATOM 665 CB PRO A 42 -1.105 8.050 -5.862 1.00 0.00 C ATOM 666 CG PRO A 42 -0.873 6.562 -5.590 1.00 0.00 C ATOM 667 CD PRO A 42 -0.325 6.523 -4.160 1.00 0.00 C ATOM 0 HA PRO A 42 -1.283 9.656 -4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.912 8.212 -6.577 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.217 8.532 -6.270 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.798 5.992 -5.678 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.166 6.133 -6.300 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.784 5.715 -3.590 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.750 6.341 -4.161 1.00 0.00 H new ATOM 675 N THR A 43 -3.795 9.059 -4.900 1.00 0.00 N ATOM 676 CA THR A 43 -5.240 8.946 -4.809 1.00 0.00 C ATOM 677 C THR A 43 -5.690 7.570 -5.319 1.00 0.00 C ATOM 678 O THR A 43 -5.001 6.951 -6.130 1.00 0.00 O ATOM 679 CB THR A 43 -5.860 10.067 -5.660 1.00 0.00 C ATOM 680 OG1 THR A 43 -5.018 11.207 -5.621 1.00 0.00 O ATOM 681 CG2 THR A 43 -7.251 10.463 -5.154 1.00 0.00 C ATOM 0 H THR A 43 -3.489 9.746 -5.589 1.00 0.00 H new ATOM 0 HA THR A 43 -5.566 9.044 -3.774 1.00 0.00 H new ATOM 0 HB THR A 43 -5.960 9.694 -6.679 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.410 11.922 -6.164 1.00 0.00 H new ATOM 0 HG21 THR A 43 -7.654 11.257 -5.782 1.00 0.00 H new ATOM 0 HG22 THR A 43 -7.913 9.598 -5.194 1.00 0.00 H new ATOM 0 HG23 THR A 43 -7.177 10.816 -4.125 1.00 0.00 H new ATOM 689 N ALA A 44 -6.857 7.105 -4.866 1.00 0.00 N ATOM 690 CA ALA A 44 -7.472 5.852 -5.281 1.00 0.00 C ATOM 691 C ALA A 44 -8.905 6.157 -5.707 1.00 0.00 C ATOM 692 O ALA A 44 -9.512 7.086 -5.176 1.00 0.00 O ATOM 693 CB ALA A 44 -7.448 4.854 -4.125 1.00 0.00 C ATOM 0 H ALA A 44 -7.414 7.611 -4.178 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.925 5.408 -6.113 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.910 3.919 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.416 4.667 -3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.001 5.263 -3.280 1.00 0.00 H new ATOM 699 N MET A 45 -9.427 5.407 -6.680 1.00 0.00 N ATOM 700 CA MET A 45 -10.772 5.586 -7.186 1.00 0.00 C ATOM 701 C MET A 45 -11.748 4.740 -6.373 1.00 0.00 C ATOM 702 O MET A 45 -11.418 3.638 -5.938 1.00 0.00 O ATOM 703 CB MET A 45 -10.811 5.173 -8.659 1.00 0.00 C ATOM 704 CG MET A 45 -9.950 6.086 -9.540 1.00 0.00 C ATOM 705 SD MET A 45 -10.399 7.842 -9.541 1.00 0.00 S ATOM 706 CE MET A 45 -9.129 8.482 -10.655 1.00 0.00 C ATOM 0 H MET A 45 -8.915 4.653 -7.138 1.00 0.00 H new ATOM 0 HA MET A 45 -11.063 6.633 -7.097 1.00 0.00 H new ATOM 0 HB2 MET A 45 -10.463 4.145 -8.755 1.00 0.00 H new ATOM 0 HB3 MET A 45 -11.841 5.195 -9.014 1.00 0.00 H new ATOM 0 HG2 MET A 45 -8.913 5.997 -9.217 1.00 0.00 H new ATOM 0 HG3 MET A 45 -9.997 5.719 -10.565 1.00 0.00 H new ATOM 0 HE1 MET A 45 -9.256 9.558 -10.771 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.143 8.275 -10.239 1.00 0.00 H new ATOM 0 HE3 MET A 45 -9.221 7.999 -11.628 1.00 0.00 H new ATOM 716 N TRP A 46 -12.964 5.253 -6.192 1.00 0.00 N ATOM 717 CA TRP A 46 -14.010 4.563 -5.454 1.00 0.00 C ATOM 718 C TRP A 46 -14.252 3.190 -6.110 1.00 0.00 C ATOM 719 O TRP A 46 -14.236 3.112 -7.339 1.00 0.00 O ATOM 720 CB TRP A 46 -15.277 5.431 -5.487 1.00 0.00 C ATOM 721 CG TRP A 46 -16.301 5.189 -4.424 1.00 0.00 C ATOM 722 CD1 TRP A 46 -16.112 5.233 -3.085 1.00 0.00 C ATOM 723 CD2 TRP A 46 -17.713 4.922 -4.614 1.00 0.00 C ATOM 724 NE1 TRP A 46 -17.296 4.935 -2.438 1.00 0.00 N ATOM 725 CE2 TRP A 46 -18.324 4.743 -3.341 1.00 0.00 C ATOM 726 CE3 TRP A 46 -18.536 4.838 -5.749 1.00 0.00 C ATOM 727 CZ2 TRP A 46 -19.690 4.454 -3.205 1.00 0.00 C ATOM 728 CZ3 TRP A 46 -19.908 4.546 -5.630 1.00 0.00 C ATOM 729 CH2 TRP A 46 -20.483 4.347 -4.361 1.00 0.00 C ATOM 0 H TRP A 46 -13.248 6.162 -6.556 1.00 0.00 H new ATOM 0 HA TRP A 46 -13.724 4.401 -4.415 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -14.972 6.476 -5.430 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -15.757 5.291 -6.456 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -15.178 5.466 -2.596 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -17.398 4.866 -1.425 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -18.110 5.000 -6.728 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -20.126 4.316 -2.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -20.522 4.474 -6.516 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -21.534 4.112 -4.275 1.00 0.00 H new ATOM 740 N PRO A 47 -14.481 2.104 -5.353 1.00 0.00 N ATOM 741 CA PRO A 47 -14.628 2.042 -3.907 1.00 0.00 C ATOM 742 C PRO A 47 -13.302 1.861 -3.157 1.00 0.00 C ATOM 743 O PRO A 47 -13.326 1.597 -1.955 1.00 0.00 O ATOM 744 CB PRO A 47 -15.554 0.843 -3.687 1.00 0.00 C ATOM 745 CG PRO A 47 -15.080 -0.130 -4.766 1.00 0.00 C ATOM 746 CD PRO A 47 -14.783 0.806 -5.939 1.00 0.00 C ATOM 0 HA PRO A 47 -15.021 2.979 -3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -15.448 0.425 -2.686 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -16.603 1.110 -3.812 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -14.195 -0.684 -4.454 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -15.845 -0.865 -5.016 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -13.942 0.439 -6.527 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -15.638 0.871 -6.612 1.00 0.00 H new ATOM 754 N TYR A 48 -12.146 1.982 -3.819 1.00 0.00 N ATOM 755 CA TYR A 48 -10.875 1.827 -3.129 1.00 0.00 C ATOM 756 C TYR A 48 -10.502 3.100 -2.394 1.00 0.00 C ATOM 757 O TYR A 48 -10.977 4.193 -2.703 1.00 0.00 O ATOM 758 CB TYR A 48 -9.744 1.470 -4.097 1.00 0.00 C ATOM 759 CG TYR A 48 -9.873 0.064 -4.642 1.00 0.00 C ATOM 760 CD1 TYR A 48 -9.499 -1.032 -3.844 1.00 0.00 C ATOM 761 CD2 TYR A 48 -10.522 -0.155 -5.872 1.00 0.00 C ATOM 762 CE1 TYR A 48 -9.755 -2.341 -4.283 1.00 0.00 C ATOM 763 CE2 TYR A 48 -10.771 -1.466 -6.313 1.00 0.00 C ATOM 764 CZ TYR A 48 -10.387 -2.559 -5.517 1.00 0.00 C ATOM 765 OH TYR A 48 -10.643 -3.834 -5.925 1.00 0.00 O ATOM 0 H TYR A 48 -12.071 2.184 -4.816 1.00 0.00 H new ATOM 0 HA TYR A 48 -11.002 1.011 -2.417 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.741 2.179 -4.925 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -8.787 1.572 -3.586 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -9.015 -0.867 -2.893 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -10.829 0.685 -6.477 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -9.465 -3.182 -3.670 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -11.257 -1.634 -7.263 1.00 0.00 H new ATOM 0 HH TYR A 48 -11.085 -3.815 -6.799 1.00 0.00 H new ATOM 775 N GLN A 49 -9.619 2.927 -1.417 1.00 0.00 N ATOM 776 CA GLN A 49 -9.036 3.986 -0.640 1.00 0.00 C ATOM 777 C GLN A 49 -7.627 3.575 -0.292 1.00 0.00 C ATOM 778 O GLN A 49 -7.334 2.409 -0.039 1.00 0.00 O ATOM 779 CB GLN A 49 -9.867 4.271 0.586 1.00 0.00 C ATOM 780 CG GLN A 49 -9.295 5.294 1.569 1.00 0.00 C ATOM 781 CD GLN A 49 -10.373 5.686 2.572 1.00 0.00 C ATOM 782 OE1 GLN A 49 -10.881 6.802 2.553 1.00 0.00 O ATOM 783 NE2 GLN A 49 -10.775 4.758 3.431 1.00 0.00 N ATOM 0 H GLN A 49 -9.284 2.003 -1.143 1.00 0.00 H new ATOM 0 HA GLN A 49 -9.010 4.915 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -10.848 4.619 0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -10.022 3.333 1.120 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -8.434 4.874 2.089 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -8.944 6.175 1.032 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -10.337 3.837 3.428 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -11.522 4.966 4.094 1.00 0.00 H new ATOM 792 N THR A 50 -6.770 4.575 -0.335 1.00 0.00 N ATOM 793 CA THR A 50 -5.358 4.498 -0.017 1.00 0.00 C ATOM 794 C THR A 50 -5.112 5.147 1.341 1.00 0.00 C ATOM 795 O THR A 50 -5.468 6.307 1.539 1.00 0.00 O ATOM 796 CB THR A 50 -4.524 5.201 -1.104 1.00 0.00 C ATOM 797 OG1 THR A 50 -5.273 6.179 -1.804 1.00 0.00 O ATOM 798 CG2 THR A 50 -4.008 4.170 -2.105 1.00 0.00 C ATOM 0 H THR A 50 -7.056 5.515 -0.608 1.00 0.00 H new ATOM 0 HA THR A 50 -5.055 3.452 0.022 1.00 0.00 H new ATOM 0 HB THR A 50 -3.695 5.701 -0.602 1.00 0.00 H new ATOM 0 HG1 THR A 50 -4.670 6.722 -2.353 1.00 0.00 H new ATOM 0 HG21 THR A 50 -3.418 4.671 -2.873 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.385 3.441 -1.588 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.852 3.661 -2.571 1.00 0.00 H new ATOM 806 N GLU A 51 -4.527 4.399 2.281 1.00 0.00 N ATOM 807 CA GLU A 51 -4.097 4.945 3.561 1.00 0.00 C ATOM 808 C GLU A 51 -2.573 4.870 3.514 1.00 0.00 C ATOM 809 O GLU A 51 -1.995 3.841 3.152 1.00 0.00 O ATOM 810 CB GLU A 51 -4.777 4.283 4.762 1.00 0.00 C ATOM 811 CG GLU A 51 -4.495 2.791 4.842 1.00 0.00 C ATOM 812 CD GLU A 51 -5.301 2.068 5.920 1.00 0.00 C ATOM 813 OE1 GLU A 51 -5.990 2.765 6.697 1.00 0.00 O ATOM 814 OE2 GLU A 51 -5.209 0.822 5.945 1.00 0.00 O ATOM 0 H GLU A 51 -4.341 3.402 2.172 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.409 5.978 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.436 4.764 5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.853 4.443 4.700 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.711 2.338 3.875 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.433 2.641 5.034 1.00 0.00 H new ATOM 821 N CYS A 52 -1.947 6.015 3.771 1.00 0.00 N ATOM 822 CA CYS A 52 -0.523 6.226 3.636 1.00 0.00 C ATOM 823 C CYS A 52 0.229 5.932 4.929 1.00 0.00 C ATOM 824 O CYS A 52 -0.367 5.855 6.001 1.00 0.00 O ATOM 825 CB CYS A 52 -0.273 7.700 3.299 1.00 0.00 C ATOM 826 SG CYS A 52 -1.426 8.577 2.207 1.00 0.00 S ATOM 0 H CYS A 52 -2.443 6.847 4.090 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.168 5.553 2.856 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -0.235 8.248 4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 52 0.718 7.768 2.850 1.00 0.00 H new ATOM 831 N CYS A 53 1.554 5.827 4.825 1.00 0.00 N ATOM 832 CA CYS A 53 2.473 5.711 5.949 1.00 0.00 C ATOM 833 C CYS A 53 3.861 6.105 5.449 1.00 0.00 C ATOM 834 O CYS A 53 4.076 6.230 4.242 1.00 0.00 O ATOM 835 CB CYS A 53 2.473 4.301 6.550 1.00 0.00 C ATOM 836 SG CYS A 53 3.254 3.048 5.515 1.00 0.00 S ATOM 0 H CYS A 53 2.030 5.821 3.923 1.00 0.00 H new ATOM 0 HA CYS A 53 2.156 6.374 6.754 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.984 4.330 7.512 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.443 4.003 6.745 1.00 0.00 H new ATOM 841 N LYS A 54 4.795 6.336 6.372 1.00 0.00 N ATOM 842 CA LYS A 54 6.166 6.685 6.098 1.00 0.00 C ATOM 843 C LYS A 54 7.045 5.863 7.036 1.00 0.00 C ATOM 844 O LYS A 54 6.619 5.518 8.137 1.00 0.00 O ATOM 845 CB LYS A 54 6.371 8.187 6.314 1.00 0.00 C ATOM 846 CG LYS A 54 5.639 8.769 7.531 1.00 0.00 C ATOM 847 CD LYS A 54 6.019 10.248 7.695 1.00 0.00 C ATOM 848 CE LYS A 54 5.396 10.862 8.954 1.00 0.00 C ATOM 849 NZ LYS A 54 3.923 10.869 8.898 1.00 0.00 N ATOM 0 H LYS A 54 4.595 6.279 7.371 1.00 0.00 H new ATOM 0 HA LYS A 54 6.430 6.466 5.063 1.00 0.00 H new ATOM 0 HB2 LYS A 54 7.438 8.382 6.422 1.00 0.00 H new ATOM 0 HB3 LYS A 54 6.039 8.717 5.421 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.561 8.671 7.402 1.00 0.00 H new ATOM 0 HG3 LYS A 54 5.904 8.212 8.430 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.104 10.341 7.745 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.691 10.806 6.818 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.722 10.301 9.830 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.758 11.883 9.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.546 11.353 9.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.611 11.368 8.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.572 9.890 8.876 1.00 0.00 H new ATOM 863 N GLY A 55 8.266 5.572 6.591 1.00 0.00 N ATOM 864 CA GLY A 55 9.239 4.784 7.324 1.00 0.00 C ATOM 865 C GLY A 55 9.206 3.341 6.858 1.00 0.00 C ATOM 866 O GLY A 55 8.338 2.539 7.202 1.00 0.00 O ATOM 0 H GLY A 55 8.609 5.890 5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 55 10.237 5.198 7.178 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.027 4.833 8.392 1.00 0.00 H new ATOM 870 N ASP A 56 10.228 3.053 6.069 1.00 0.00 N ATOM 871 CA ASP A 56 10.508 1.771 5.438 1.00 0.00 C ATOM 872 C ASP A 56 9.211 1.098 4.977 1.00 0.00 C ATOM 873 O ASP A 56 8.233 1.767 4.649 1.00 0.00 O ATOM 874 CB ASP A 56 11.297 0.924 6.451 1.00 0.00 C ATOM 875 CG ASP A 56 12.151 -0.152 5.799 1.00 0.00 C ATOM 876 OD1 ASP A 56 13.292 0.185 5.418 1.00 0.00 O ATOM 877 OD2 ASP A 56 11.642 -1.286 5.669 1.00 0.00 O ATOM 0 H ASP A 56 10.931 3.754 5.836 1.00 0.00 H new ATOM 0 HA ASP A 56 11.107 1.896 4.536 1.00 0.00 H new ATOM 0 HB2 ASP A 56 11.938 1.579 7.041 1.00 0.00 H new ATOM 0 HB3 ASP A 56 10.599 0.454 7.143 1.00 0.00 H new ATOM 882 N ARG A 57 9.189 -0.228 4.981 1.00 0.00 N ATOM 883 CA ARG A 57 8.020 -1.034 4.678 1.00 0.00 C ATOM 884 C ARG A 57 6.915 -0.950 5.744 1.00 0.00 C ATOM 885 O ARG A 57 6.264 -1.952 6.027 1.00 0.00 O ATOM 886 CB ARG A 57 8.506 -2.464 4.396 1.00 0.00 C ATOM 887 CG ARG A 57 9.007 -3.208 5.642 1.00 0.00 C ATOM 888 CD ARG A 57 9.924 -4.360 5.222 1.00 0.00 C ATOM 889 NE ARG A 57 10.377 -5.140 6.380 1.00 0.00 N ATOM 890 CZ ARG A 57 11.374 -4.793 7.209 1.00 0.00 C ATOM 891 NH1 ARG A 57 12.010 -3.623 7.074 1.00 0.00 N ATOM 892 NH2 ARG A 57 11.733 -5.633 8.184 1.00 0.00 N ATOM 0 H ARG A 57 10.012 -0.788 5.203 1.00 0.00 H new ATOM 0 HA ARG A 57 7.523 -0.638 3.792 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.691 -3.033 3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.309 -2.426 3.660 1.00 0.00 H new ATOM 0 HG2 ARG A 57 9.546 -2.521 6.295 1.00 0.00 H new ATOM 0 HG3 ARG A 57 8.161 -3.593 6.212 1.00 0.00 H new ATOM 0 HD2 ARG A 57 9.395 -5.013 4.528 1.00 0.00 H new ATOM 0 HD3 ARG A 57 10.788 -3.962 4.690 1.00 0.00 H new ATOM 0 HE ARG A 57 9.894 -6.018 6.570 1.00 0.00 H new ATOM 0 HH11 ARG A 57 11.739 -2.978 6.332 1.00 0.00 H new ATOM 0 HH12 ARG A 57 12.765 -3.376 7.714 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.251 -6.526 8.291 1.00 0.00 H new ATOM 0 HH22 ARG A 57 12.489 -5.382 8.821 1.00 0.00 H new ATOM 906 N CYS A 58 6.645 0.234 6.315 1.00 0.00 N ATOM 907 CA CYS A 58 5.499 0.438 7.199 1.00 0.00 C ATOM 908 C CYS A 58 4.196 -0.022 6.540 1.00 0.00 C ATOM 909 O CYS A 58 3.258 -0.416 7.233 1.00 0.00 O ATOM 910 CB CYS A 58 5.343 1.928 7.530 1.00 0.00 C ATOM 911 SG CYS A 58 5.254 3.034 6.090 1.00 0.00 S ATOM 0 H CYS A 58 7.214 1.069 6.175 1.00 0.00 H new ATOM 0 HA CYS A 58 5.685 -0.146 8.100 1.00 0.00 H new ATOM 0 HB2 CYS A 58 4.439 2.059 8.125 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.183 2.235 8.153 1.00 0.00 H new ATOM 916 N ASN A 59 4.121 0.032 5.206 1.00 0.00 N ATOM 917 CA ASN A 59 2.921 -0.285 4.446 1.00 0.00 C ATOM 918 C ASN A 59 2.686 -1.798 4.332 1.00 0.00 C ATOM 919 O ASN A 59 2.506 -2.319 3.236 1.00 0.00 O ATOM 920 CB ASN A 59 2.994 0.395 3.069 1.00 0.00 C ATOM 921 CG ASN A 59 3.994 -0.231 2.099 1.00 0.00 C ATOM 922 OD1 ASN A 59 5.021 -0.778 2.491 1.00 0.00 O ATOM 923 ND2 ASN A 59 3.698 -0.135 0.810 1.00 0.00 N ATOM 0 H ASN A 59 4.910 0.303 4.619 1.00 0.00 H new ATOM 0 HA ASN A 59 2.057 0.106 4.984 1.00 0.00 H new ATOM 0 HB2 ASN A 59 2.004 0.371 2.614 1.00 0.00 H new ATOM 0 HB3 ASN A 59 3.254 1.444 3.211 1.00 0.00 H new ATOM 0 HD21 ASN A 59 4.332 -0.522 0.111 1.00 0.00 H new ATOM 0 HD22 ASN A 59 2.836 0.326 0.518 1.00 0.00 H new ATOM 930 N LYS A 60 2.682 -2.498 5.464 1.00 0.00 N ATOM 931 CA LYS A 60 2.447 -3.934 5.513 1.00 0.00 C ATOM 932 C LYS A 60 0.985 -4.254 5.186 1.00 0.00 C ATOM 933 O LYS A 60 0.772 -5.260 4.471 1.00 0.00 O ATOM 934 CB LYS A 60 2.869 -4.488 6.883 1.00 0.00 C ATOM 935 CG LYS A 60 2.101 -3.872 8.061 1.00 0.00 C ATOM 936 CD LYS A 60 2.567 -4.497 9.383 1.00 0.00 C ATOM 937 CE LYS A 60 1.897 -3.829 10.590 1.00 0.00 C ATOM 938 NZ LYS A 60 0.432 -3.988 10.569 1.00 0.00 N ATOM 939 OXT LYS A 60 0.101 -3.510 5.662 1.00 0.00 O ATOM 0 H LYS A 60 2.843 -2.078 6.380 1.00 0.00 H new ATOM 0 HA LYS A 60 3.057 -4.425 4.755 1.00 0.00 H new ATOM 0 HB2 LYS A 60 2.721 -5.568 6.889 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.935 -4.311 7.024 1.00 0.00 H new ATOM 0 HG2 LYS A 60 2.260 -2.794 8.084 1.00 0.00 H new ATOM 0 HG3 LYS A 60 1.031 -4.034 7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 60 2.338 -5.563 9.383 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.650 -4.403 9.469 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.295 -4.259 11.509 1.00 0.00 H new ATOM 0 HE3 LYS A 60 2.146 -2.768 10.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 0.031 -3.627 11.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 0.036 -3.454 9.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.194 -4.995 10.465 1.00 0.00 H new TER 953 LYS A 60