USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 419 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 44 THR OG1 : rot -126:sc= 1.19 USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= 1.06 USER MOD Single : A 1 TYR N :NH3+ 146:sc= 0.689 (180deg=0.0597) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= -0.328 X(o=-0.33,f=-0.25) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -99:sc= 1.43 USER MOD Single : A 18 ASN : amide:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc=-0.00346 USER MOD Single : A 28 ASN : amide:sc= -2.35! C(o=-2.4!,f=-7.8!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 20:sc= 1.99 USER MOD Single : A 43 HIS : no HD1:sc= -0.332 X(o=-0.33,f=-0.049) USER MOD Single : A 49 TYR OH : rot 180:sc= -0.0958 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00624 USER MOD Single : A 51 SER OG : rot 180:sc= -0.197 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.267 14.856 5.617 1.00 9.70 N ATOM 2 CA TYR A 1 0.237 14.856 6.665 1.00 8.44 C ATOM 3 C TYR A 1 -0.072 13.441 7.172 1.00 7.27 C ATOM 4 O TYR A 1 -1.149 13.228 7.727 1.00 6.16 O ATOM 5 CB TYR A 1 -1.061 15.534 6.181 1.00 7.79 C ATOM 6 CG TYR A 1 -0.956 16.483 5.000 1.00 7.91 C ATOM 7 CD1 TYR A 1 -0.567 17.817 5.198 1.00 8.64 C ATOM 8 CD2 TYR A 1 -1.438 16.084 3.738 1.00 7.80 C ATOM 9 CE1 TYR A 1 -0.754 18.765 4.178 1.00 9.03 C ATOM 10 CE2 TYR A 1 -1.682 17.041 2.741 1.00 8.32 C ATOM 11 CZ TYR A 1 -1.380 18.388 2.978 1.00 8.83 C ATOM 12 OH TYR A 1 -1.795 19.352 2.110 1.00 9.62 O ATOM 0 H1 TYR A 1 1.066 15.613 4.933 1.00 9.70 H new ATOM 0 H2 TYR A 1 2.200 15.017 6.047 1.00 9.70 H new ATOM 0 H3 TYR A 1 1.265 13.938 5.128 1.00 9.70 H new ATOM 0 HA TYR A 1 0.645 15.432 7.496 1.00 8.44 H new ATOM 0 HB2 TYR A 1 -1.773 14.751 5.921 1.00 7.79 H new ATOM 0 HB3 TYR A 1 -1.486 16.086 7.020 1.00 7.79 H new ATOM 0 HD1 TYR A 1 -0.123 18.115 6.136 1.00 8.64 H new ATOM 0 HD2 TYR A 1 -1.620 15.039 3.537 1.00 7.80 H new ATOM 0 HE1 TYR A 1 -0.417 19.782 4.316 1.00 9.03 H new ATOM 0 HE2 TYR A 1 -2.102 16.739 1.793 1.00 8.32 H new ATOM 0 HH TYR A 1 -2.208 18.931 1.327 1.00 9.62 H new ATOM 22 N ASN A 2 0.839 12.472 6.995 1.00 7.88 N ATOM 23 CA ASN A 2 0.662 11.053 7.327 1.00 7.16 C ATOM 24 C ASN A 2 -0.731 10.509 6.982 1.00 5.34 C ATOM 25 O ASN A 2 -1.214 9.578 7.619 1.00 5.39 O ATOM 26 CB ASN A 2 1.021 10.789 8.799 1.00 8.27 C ATOM 27 CG ASN A 2 0.040 11.440 9.770 1.00 8.38 C ATOM 28 OD1 ASN A 2 -1.051 10.932 10.024 1.00 7.65 O ATOM 29 ND2 ASN A 2 0.392 12.600 10.314 1.00 9.83 N ATOM 0 H ASN A 2 1.759 12.666 6.599 1.00 7.88 H new ATOM 0 HA ASN A 2 1.356 10.501 6.693 1.00 7.16 H new ATOM 0 HB2 ASN A 2 1.042 9.714 8.976 1.00 8.27 H new ATOM 0 HB3 ASN A 2 2.025 11.164 8.997 1.00 8.27 H new ATOM 0 HD21 ASN A 2 -0.245 13.079 10.950 1.00 9.83 H new ATOM 0 HD22 ASN A 2 1.300 13.011 10.096 1.00 9.83 H new ATOM 36 N ARG A 3 -1.414 11.114 6.009 1.00 4.26 N ATOM 37 CA ARG A 3 -2.721 10.668 5.572 1.00 2.99 C ATOM 38 C ARG A 3 -2.490 9.462 4.671 1.00 2.79 C ATOM 39 O ARG A 3 -1.520 9.505 3.925 1.00 3.42 O ATOM 40 CB ARG A 3 -3.455 11.828 4.884 1.00 3.36 C ATOM 41 CG ARG A 3 -4.979 11.761 5.045 1.00 4.05 C ATOM 42 CD ARG A 3 -5.643 10.697 4.164 1.00 4.79 C ATOM 43 NE ARG A 3 -7.088 10.928 3.998 1.00 6.03 N ATOM 44 CZ ARG A 3 -8.041 10.428 4.798 1.00 7.29 C ATOM 45 NH1 ARG A 3 -7.692 9.905 5.974 1.00 7.63 N ATOM 46 NH2 ARG A 3 -9.315 10.470 4.409 1.00 8.64 N ATOM 0 H ARG A 3 -1.067 11.930 5.505 1.00 4.26 H new ATOM 0 HA ARG A 3 -3.365 10.364 6.397 1.00 2.99 H new ATOM 0 HB2 ARG A 3 -3.094 12.771 5.294 1.00 3.36 H new ATOM 0 HB3 ARG A 3 -3.208 11.827 3.822 1.00 3.36 H new ATOM 0 HG2 ARG A 3 -5.217 11.557 6.089 1.00 4.05 H new ATOM 0 HG3 ARG A 3 -5.404 12.736 4.806 1.00 4.05 H new ATOM 0 HD2 ARG A 3 -5.164 10.689 3.185 1.00 4.79 H new ATOM 0 HD3 ARG A 3 -5.483 9.713 4.605 1.00 4.79 H new ATOM 0 HE ARG A 3 -7.386 11.512 3.216 1.00 6.03 H new ATOM 0 HH11 ARG A 3 -6.711 9.889 6.254 1.00 7.63 H new ATOM 0 HH12 ARG A 3 -8.406 9.521 6.593 1.00 7.63 H new ATOM 0 HH21 ARG A 3 -9.560 10.881 3.508 1.00 8.64 H new ATOM 0 HH22 ARG A 3 -10.045 10.092 5.012 1.00 8.64 H new ATOM 60 N LEU A 4 -3.374 8.459 4.682 1.00 2.47 N ATOM 61 CA LEU A 4 -3.099 7.092 4.240 1.00 2.33 C ATOM 62 C LEU A 4 -2.244 7.027 2.971 1.00 2.06 C ATOM 63 O LEU A 4 -1.322 6.230 2.927 1.00 2.47 O ATOM 64 CB LEU A 4 -4.413 6.335 3.945 1.00 2.44 C ATOM 65 CG LEU A 4 -5.505 6.318 5.032 1.00 2.79 C ATOM 66 CD1 LEU A 4 -6.765 5.658 4.454 1.00 2.87 C ATOM 67 CD2 LEU A 4 -5.122 5.524 6.284 1.00 2.92 C ATOM 0 H LEU A 4 -4.332 8.583 5.010 1.00 2.47 H new ATOM 0 HA LEU A 4 -2.549 6.632 5.061 1.00 2.33 H new ATOM 0 HB2 LEU A 4 -4.849 6.764 3.043 1.00 2.44 H new ATOM 0 HB3 LEU A 4 -4.157 5.301 3.715 1.00 2.44 H new ATOM 0 HG LEU A 4 -5.658 7.357 5.325 1.00 2.79 H new ATOM 0 HD11 LEU A 4 -7.547 5.639 5.213 1.00 2.87 H new ATOM 0 HD12 LEU A 4 -7.111 6.227 3.591 1.00 2.87 H new ATOM 0 HD13 LEU A 4 -6.533 4.638 4.147 1.00 2.87 H new ATOM 0 HD21 LEU A 4 -5.941 5.559 7.002 1.00 2.92 H new ATOM 0 HD22 LEU A 4 -4.923 4.488 6.011 1.00 2.92 H new ATOM 0 HD23 LEU A 4 -4.229 5.959 6.732 1.00 2.92 H new ATOM 79 N CYS A 5 -2.527 7.852 1.958 1.00 1.67 N ATOM 80 CA CYS A 5 -1.689 7.975 0.765 1.00 1.53 C ATOM 81 C CYS A 5 -0.204 8.045 1.135 1.00 1.43 C ATOM 82 O CYS A 5 0.592 7.201 0.714 1.00 1.08 O ATOM 83 CB CYS A 5 -2.106 9.211 -0.037 1.00 1.64 C ATOM 84 SG CYS A 5 -0.839 9.736 -1.215 1.00 1.85 S ATOM 0 H CYS A 5 -3.349 8.456 1.944 1.00 1.67 H new ATOM 0 HA CYS A 5 -1.832 7.087 0.149 1.00 1.53 H new ATOM 0 HB2 CYS A 5 -3.030 8.996 -0.574 1.00 1.64 H new ATOM 0 HB3 CYS A 5 -2.320 10.030 0.650 1.00 1.64 H new ATOM 89 N ILE A 6 0.175 9.041 1.932 1.00 1.92 N ATOM 90 CA ILE A 6 1.463 9.117 2.552 1.00 1.80 C ATOM 91 C ILE A 6 1.549 8.126 3.709 1.00 1.78 C ATOM 92 O ILE A 6 1.318 8.455 4.872 1.00 2.40 O ATOM 93 CB ILE A 6 1.694 10.534 3.042 1.00 2.21 C ATOM 94 CG1 ILE A 6 1.315 11.562 1.968 1.00 2.52 C ATOM 95 CG2 ILE A 6 3.201 10.571 3.335 1.00 2.28 C ATOM 96 CD1 ILE A 6 -0.150 12.008 1.896 1.00 1.83 C ATOM 0 H ILE A 6 -0.431 9.829 2.160 1.00 1.92 H new ATOM 0 HA ILE A 6 2.235 8.858 1.828 1.00 1.80 H new ATOM 0 HB ILE A 6 1.086 10.785 3.911 1.00 2.21 H new ATOM 0 HG12 ILE A 6 1.929 12.450 2.121 1.00 2.52 H new ATOM 0 HG13 ILE A 6 1.588 11.149 0.997 1.00 2.52 H new ATOM 0 HG21 ILE A 6 3.477 11.561 3.699 1.00 2.28 H new ATOM 0 HG22 ILE A 6 3.443 9.826 4.093 1.00 2.28 H new ATOM 0 HG23 ILE A 6 3.755 10.353 2.422 1.00 2.28 H new ATOM 0 HD11 ILE A 6 -0.270 12.734 1.092 1.00 1.83 H new ATOM 0 HD12 ILE A 6 -0.784 11.143 1.701 1.00 1.83 H new ATOM 0 HD13 ILE A 6 -0.439 12.464 2.843 1.00 1.83 H new ATOM 108 N LYS A 7 1.918 6.911 3.346 1.00 1.46 N ATOM 109 CA LYS A 7 2.141 5.776 4.230 1.00 1.61 C ATOM 110 C LYS A 7 3.523 5.530 4.845 1.00 1.68 C ATOM 111 O LYS A 7 3.612 5.194 6.025 1.00 1.78 O ATOM 112 CB LYS A 7 1.495 4.516 3.652 1.00 2.46 C ATOM 113 CG LYS A 7 1.703 3.237 4.461 1.00 2.79 C ATOM 114 CD LYS A 7 1.146 3.295 5.885 1.00 4.50 C ATOM 115 CE LYS A 7 2.089 2.609 6.881 1.00 4.61 C ATOM 116 NZ LYS A 7 1.686 2.828 8.289 1.00 6.38 N ATOM 0 H LYS A 7 2.080 6.674 2.367 1.00 1.46 H new ATOM 0 HA LYS A 7 1.633 6.095 5.140 1.00 1.61 H new ATOM 0 HB2 LYS A 7 0.424 4.691 3.553 1.00 2.46 H new ATOM 0 HB3 LYS A 7 1.887 4.357 2.647 1.00 2.46 H new ATOM 0 HG2 LYS A 7 1.233 2.407 3.933 1.00 2.79 H new ATOM 0 HG3 LYS A 7 2.770 3.021 4.509 1.00 2.79 H new ATOM 0 HD2 LYS A 7 0.998 4.334 6.178 1.00 4.50 H new ATOM 0 HD3 LYS A 7 0.169 2.813 5.915 1.00 4.50 H new ATOM 0 HE2 LYS A 7 2.112 1.539 6.676 1.00 4.61 H new ATOM 0 HE3 LYS A 7 3.102 2.984 6.734 1.00 4.61 H new ATOM 0 HZ1 LYS A 7 2.355 2.344 8.921 1.00 6.38 H new ATOM 0 HZ2 LYS A 7 1.689 3.847 8.496 1.00 6.38 H new ATOM 0 HZ3 LYS A 7 0.730 2.447 8.440 1.00 6.38 H new ATOM 130 N PRO A 8 4.574 5.529 4.028 1.00 3.30 N ATOM 131 CA PRO A 8 5.849 4.900 4.313 1.00 4.42 C ATOM 132 C PRO A 8 6.533 5.649 5.450 1.00 4.09 C ATOM 133 O PRO A 8 7.218 6.644 5.226 1.00 5.17 O ATOM 134 CB PRO A 8 6.618 4.924 2.987 1.00 6.63 C ATOM 135 CG PRO A 8 5.957 6.044 2.175 1.00 6.78 C ATOM 136 CD PRO A 8 4.535 6.129 2.728 1.00 4.77 C ATOM 0 HA PRO A 8 5.771 3.869 4.658 1.00 4.42 H new ATOM 0 HB2 PRO A 8 7.678 5.123 3.147 1.00 6.63 H new ATOM 0 HB3 PRO A 8 6.548 3.966 2.471 1.00 6.63 H new ATOM 0 HG2 PRO A 8 6.487 6.989 2.297 1.00 6.78 H new ATOM 0 HG3 PRO A 8 5.956 5.814 1.110 1.00 6.78 H new ATOM 0 HD2 PRO A 8 4.202 7.165 2.788 1.00 4.77 H new ATOM 0 HD3 PRO A 8 3.833 5.606 2.079 1.00 4.77 H new ATOM 144 N ARG A 9 6.284 5.211 6.683 1.00 3.25 N ATOM 145 CA ARG A 9 6.705 5.929 7.870 1.00 3.70 C ATOM 146 C ARG A 9 6.609 5.038 9.121 1.00 2.96 C ATOM 147 O ARG A 9 6.409 5.564 10.213 1.00 3.76 O ATOM 148 CB ARG A 9 5.846 7.206 8.002 1.00 4.79 C ATOM 149 CG ARG A 9 6.654 8.473 8.304 1.00 6.40 C ATOM 150 CD ARG A 9 7.199 8.541 9.735 1.00 7.34 C ATOM 151 NE ARG A 9 8.439 7.768 9.932 1.00 7.81 N ATOM 152 CZ ARG A 9 9.343 7.999 10.896 1.00 8.96 C ATOM 153 NH1 ARG A 9 9.116 8.926 11.824 1.00 9.77 N ATOM 154 NH2 ARG A 9 10.466 7.292 10.895 1.00 9.74 N ATOM 0 H ARG A 9 5.783 4.345 6.880 1.00 3.25 H new ATOM 0 HA ARG A 9 7.753 6.214 7.778 1.00 3.70 H new ATOM 0 HB2 ARG A 9 5.290 7.354 7.077 1.00 4.79 H new ATOM 0 HB3 ARG A 9 5.113 7.058 8.795 1.00 4.79 H new ATOM 0 HG2 ARG A 9 7.489 8.534 7.605 1.00 6.40 H new ATOM 0 HG3 ARG A 9 6.024 9.344 8.125 1.00 6.40 H new ATOM 0 HD2 ARG A 9 7.385 9.583 9.995 1.00 7.34 H new ATOM 0 HD3 ARG A 9 6.438 8.172 10.423 1.00 7.34 H new ATOM 0 HE ARG A 9 8.623 7.000 9.287 1.00 7.81 H new ATOM 0 HH11 ARG A 9 8.251 9.466 11.805 1.00 9.77 H new ATOM 0 HH12 ARG A 9 9.807 9.097 12.554 1.00 9.77 H new ATOM 0 HH21 ARG A 9 10.627 6.591 10.172 1.00 9.74 H new ATOM 0 HH22 ARG A 9 11.168 7.450 11.618 1.00 9.74 H new ATOM 168 N ASP A 10 6.727 3.711 8.974 1.00 2.31 N ATOM 169 CA ASP A 10 6.839 2.742 10.073 1.00 2.35 C ATOM 170 C ASP A 10 6.782 1.325 9.520 1.00 2.24 C ATOM 171 O ASP A 10 7.727 0.547 9.637 1.00 3.23 O ATOM 172 CB ASP A 10 5.745 2.883 11.154 1.00 2.90 C ATOM 173 CG ASP A 10 6.268 3.491 12.441 1.00 3.99 C ATOM 174 OD1 ASP A 10 7.409 3.168 12.839 1.00 4.75 O ATOM 175 OD2 ASP A 10 5.533 4.320 13.015 1.00 4.90 O ATOM 0 H ASP A 10 6.748 3.268 8.056 1.00 2.31 H new ATOM 0 HA ASP A 10 7.796 2.952 10.552 1.00 2.35 H new ATOM 0 HB2 ASP A 10 4.936 3.502 10.767 1.00 2.90 H new ATOM 0 HB3 ASP A 10 5.322 1.901 11.367 1.00 2.90 H new ATOM 180 N TRP A 11 5.625 1.010 8.947 1.00 1.68 N ATOM 181 CA TRP A 11 5.314 -0.217 8.232 1.00 1.47 C ATOM 182 C TRP A 11 6.519 -0.732 7.440 1.00 1.42 C ATOM 183 O TRP A 11 7.166 0.007 6.700 1.00 2.09 O ATOM 184 CB TRP A 11 4.018 0.051 7.483 1.00 1.66 C ATOM 185 CG TRP A 11 3.474 -0.895 6.488 1.00 1.40 C ATOM 186 CD1 TRP A 11 4.174 -1.431 5.483 1.00 1.13 C ATOM 187 CD2 TRP A 11 2.079 -1.086 6.155 1.00 1.52 C ATOM 188 NE1 TRP A 11 3.315 -1.952 4.543 1.00 1.12 N ATOM 189 CE2 TRP A 11 2.004 -1.661 4.859 1.00 1.22 C ATOM 190 CE3 TRP A 11 0.881 -0.671 6.758 1.00 1.98 C ATOM 191 CZ2 TRP A 11 0.789 -1.768 4.175 1.00 1.33 C ATOM 192 CZ3 TRP A 11 -0.352 -0.834 6.100 1.00 1.92 C ATOM 193 CH2 TRP A 11 -0.391 -1.331 4.793 1.00 1.59 C ATOM 0 H TRP A 11 4.830 1.648 8.973 1.00 1.68 H new ATOM 0 HA TRP A 11 5.128 -1.073 8.880 1.00 1.47 H new ATOM 0 HB2 TRP A 11 3.244 0.192 8.237 1.00 1.66 H new ATOM 0 HB3 TRP A 11 4.143 1.006 6.972 1.00 1.66 H new ATOM 0 HD1 TRP A 11 5.252 -1.452 5.419 1.00 1.13 H new ATOM 0 HE1 TRP A 11 3.608 -2.482 3.722 1.00 1.12 H new ATOM 0 HE3 TRP A 11 0.906 -0.221 7.739 1.00 1.98 H new ATOM 0 HZ2 TRP A 11 0.760 -2.184 3.179 1.00 1.33 H new ATOM 0 HZ3 TRP A 11 -1.271 -0.575 6.605 1.00 1.92 H new ATOM 0 HH2 TRP A 11 -1.329 -1.378 4.260 1.00 1.59 H new ATOM 204 N ILE A 12 6.818 -2.011 7.635 1.00 1.35 N ATOM 205 CA ILE A 12 8.073 -2.672 7.349 1.00 1.41 C ATOM 206 C ILE A 12 7.848 -3.498 6.084 1.00 1.42 C ATOM 207 O ILE A 12 7.665 -4.715 6.136 1.00 1.93 O ATOM 208 CB ILE A 12 8.478 -3.516 8.576 1.00 1.70 C ATOM 209 CG1 ILE A 12 8.554 -2.637 9.841 1.00 2.23 C ATOM 210 CG2 ILE A 12 9.829 -4.192 8.345 1.00 1.74 C ATOM 211 CD1 ILE A 12 8.897 -3.418 11.113 1.00 3.08 C ATOM 0 H ILE A 12 6.133 -2.657 8.027 1.00 1.35 H new ATOM 0 HA ILE A 12 8.897 -1.981 7.169 1.00 1.41 H new ATOM 0 HB ILE A 12 7.716 -4.282 8.719 1.00 1.70 H new ATOM 0 HG12 ILE A 12 9.304 -1.860 9.689 1.00 2.23 H new ATOM 0 HG13 ILE A 12 7.597 -2.134 9.981 1.00 2.23 H new ATOM 0 HG21 ILE A 12 10.095 -4.782 9.222 1.00 1.74 H new ATOM 0 HG22 ILE A 12 9.765 -4.845 7.474 1.00 1.74 H new ATOM 0 HG23 ILE A 12 10.591 -3.432 8.173 1.00 1.74 H new ATOM 0 HD11 ILE A 12 8.933 -2.734 11.961 1.00 3.08 H new ATOM 0 HD12 ILE A 12 8.135 -4.177 11.291 1.00 3.08 H new ATOM 0 HD13 ILE A 12 9.868 -3.899 10.994 1.00 3.08 H new ATOM 223 N ASP A 13 7.783 -2.796 4.954 1.00 1.31 N ATOM 224 CA ASP A 13 7.639 -3.374 3.621 1.00 1.60 C ATOM 225 C ASP A 13 8.916 -4.163 3.294 1.00 1.55 C ATOM 226 O ASP A 13 9.841 -3.628 2.686 1.00 2.25 O ATOM 227 CB ASP A 13 7.387 -2.250 2.606 1.00 2.33 C ATOM 228 CG ASP A 13 7.704 -2.643 1.168 1.00 3.22 C ATOM 229 OD1 ASP A 13 7.424 -3.796 0.773 1.00 4.14 O ATOM 230 OD2 ASP A 13 8.194 -1.758 0.432 1.00 3.94 O ATOM 0 H ASP A 13 7.831 -1.777 4.942 1.00 1.31 H new ATOM 0 HA ASP A 13 6.790 -4.056 3.578 1.00 1.60 H new ATOM 0 HB2 ASP A 13 6.343 -1.943 2.668 1.00 2.33 H new ATOM 0 HB3 ASP A 13 7.990 -1.384 2.878 1.00 2.33 H new ATOM 235 N GLU A 14 8.973 -5.404 3.772 1.00 1.21 N ATOM 236 CA GLU A 14 10.067 -6.354 3.606 1.00 1.40 C ATOM 237 C GLU A 14 9.539 -7.783 3.382 1.00 1.18 C ATOM 238 O GLU A 14 10.244 -8.774 3.584 1.00 1.92 O ATOM 239 CB GLU A 14 10.959 -6.310 4.842 1.00 1.86 C ATOM 240 CG GLU A 14 11.627 -4.962 5.165 1.00 3.00 C ATOM 241 CD GLU A 14 12.758 -4.588 4.235 1.00 4.28 C ATOM 242 OE1 GLU A 14 12.769 -5.044 3.077 1.00 5.12 O ATOM 243 OE2 GLU A 14 13.636 -3.816 4.671 1.00 5.13 O ATOM 0 H GLU A 14 8.207 -5.796 4.320 1.00 1.21 H new ATOM 0 HA GLU A 14 10.642 -6.073 2.724 1.00 1.40 H new ATOM 0 HB2 GLU A 14 10.362 -6.609 5.703 1.00 1.86 H new ATOM 0 HB3 GLU A 14 11.743 -7.058 4.723 1.00 1.86 H new ATOM 0 HG2 GLU A 14 10.871 -4.178 5.131 1.00 3.00 H new ATOM 0 HG3 GLU A 14 12.008 -4.994 6.186 1.00 3.00 H new ATOM 250 N CYS A 15 8.237 -7.899 3.181 1.00 1.02 N ATOM 251 CA CYS A 15 7.490 -9.134 2.941 1.00 0.83 C ATOM 252 C CYS A 15 7.294 -9.292 1.446 1.00 0.94 C ATOM 253 O CYS A 15 7.568 -8.357 0.699 1.00 1.32 O ATOM 254 CB CYS A 15 6.145 -9.013 3.653 1.00 0.91 C ATOM 255 SG CYS A 15 6.293 -9.249 5.428 1.00 1.70 S ATOM 0 H CYS A 15 7.628 -7.081 3.180 1.00 1.02 H new ATOM 0 HA CYS A 15 8.022 -10.006 3.320 1.00 0.83 H new ATOM 0 HB2 CYS A 15 5.717 -8.031 3.453 1.00 0.91 H new ATOM 0 HB3 CYS A 15 5.453 -9.751 3.247 1.00 0.91 H new ATOM 260 N ASP A 16 6.829 -10.462 1.017 1.00 0.91 N ATOM 261 CA ASP A 16 6.586 -10.797 -0.378 1.00 1.12 C ATOM 262 C ASP A 16 5.144 -11.265 -0.512 1.00 0.99 C ATOM 263 O ASP A 16 4.428 -11.406 0.479 1.00 0.92 O ATOM 264 CB ASP A 16 7.547 -11.906 -0.833 1.00 1.53 C ATOM 265 CG ASP A 16 8.976 -11.459 -1.011 1.00 2.36 C ATOM 266 OD1 ASP A 16 9.253 -10.240 -0.983 1.00 3.17 O ATOM 267 OD2 ASP A 16 9.828 -12.347 -1.219 1.00 3.21 O ATOM 0 H ASP A 16 6.604 -11.226 1.654 1.00 0.91 H new ATOM 0 HA ASP A 16 6.756 -9.923 -1.007 1.00 1.12 H new ATOM 0 HB2 ASP A 16 7.521 -12.715 -0.103 1.00 1.53 H new ATOM 0 HB3 ASP A 16 7.188 -12.317 -1.777 1.00 1.53 H new ATOM 272 N SER A 17 4.713 -11.531 -1.741 1.00 1.13 N ATOM 273 CA SER A 17 3.367 -12.011 -1.988 1.00 1.19 C ATOM 274 C SER A 17 3.130 -13.330 -1.254 1.00 1.33 C ATOM 275 O SER A 17 3.786 -14.324 -1.557 1.00 1.63 O ATOM 276 CB SER A 17 3.070 -12.134 -3.488 1.00 1.40 C ATOM 277 OG SER A 17 3.879 -11.306 -4.306 1.00 2.29 O ATOM 0 H SER A 17 5.282 -11.420 -2.580 1.00 1.13 H new ATOM 0 HA SER A 17 2.669 -11.273 -1.594 1.00 1.19 H new ATOM 0 HB2 SER A 17 3.207 -13.172 -3.791 1.00 1.40 H new ATOM 0 HB3 SER A 17 2.023 -11.887 -3.662 1.00 1.40 H new ATOM 0 HG SER A 17 3.383 -10.494 -4.542 1.00 2.29 H new ATOM 283 N ASN A 18 2.200 -13.338 -0.298 1.00 1.70 N ATOM 284 CA ASN A 18 1.843 -14.468 0.559 1.00 2.01 C ATOM 285 C ASN A 18 2.830 -14.645 1.712 1.00 1.73 C ATOM 286 O ASN A 18 2.403 -14.938 2.831 1.00 2.13 O ATOM 287 CB ASN A 18 1.581 -15.774 -0.207 1.00 2.40 C ATOM 288 CG ASN A 18 1.230 -16.905 0.756 1.00 3.10 C ATOM 289 OD1 ASN A 18 0.070 -17.085 1.117 1.00 4.10 O ATOM 290 ND2 ASN A 18 2.215 -17.687 1.176 1.00 3.34 N ATOM 0 H ASN A 18 1.644 -12.508 -0.090 1.00 1.70 H new ATOM 0 HA ASN A 18 0.880 -14.210 1.000 1.00 2.01 H new ATOM 0 HB2 ASN A 18 0.766 -15.628 -0.916 1.00 2.40 H new ATOM 0 HB3 ASN A 18 2.464 -16.044 -0.787 1.00 2.40 H new ATOM 0 HD21 ASN A 18 2.017 -18.459 1.813 1.00 3.34 H new ATOM 0 HD22 ASN A 18 3.170 -17.517 0.862 1.00 3.34 H new ATOM 297 N GLU A 19 4.120 -14.379 1.499 1.00 1.75 N ATOM 298 CA GLU A 19 5.127 -14.336 2.552 1.00 2.05 C ATOM 299 C GLU A 19 4.977 -12.952 3.199 1.00 2.77 C ATOM 300 O GLU A 19 5.888 -12.124 3.200 1.00 4.01 O ATOM 301 CB GLU A 19 6.502 -14.500 1.893 1.00 2.47 C ATOM 302 CG GLU A 19 7.182 -15.846 2.186 1.00 3.14 C ATOM 303 CD GLU A 19 7.872 -16.351 0.937 1.00 4.63 C ATOM 304 OE1 GLU A 19 8.793 -15.658 0.461 1.00 5.62 O ATOM 305 OE2 GLU A 19 7.383 -17.356 0.381 1.00 5.34 O ATOM 0 H GLU A 19 4.497 -14.184 0.572 1.00 1.75 H new ATOM 0 HA GLU A 19 5.016 -15.120 3.301 1.00 2.05 H new ATOM 0 HB2 GLU A 19 6.392 -14.388 0.814 1.00 2.47 H new ATOM 0 HB3 GLU A 19 7.154 -13.695 2.232 1.00 2.47 H new ATOM 0 HG2 GLU A 19 7.907 -15.731 2.992 1.00 3.14 H new ATOM 0 HG3 GLU A 19 6.443 -16.572 2.524 1.00 3.14 H new ATOM 312 N GLY A 20 3.780 -12.642 3.674 1.00 2.49 N ATOM 313 CA GLY A 20 3.391 -11.266 3.859 1.00 3.44 C ATOM 314 C GLY A 20 1.923 -11.147 4.208 1.00 2.21 C ATOM 315 O GLY A 20 1.246 -12.140 4.466 1.00 2.64 O ATOM 0 H GLY A 20 3.070 -13.326 3.935 1.00 2.49 H new ATOM 0 HA2 GLY A 20 3.992 -10.820 4.652 1.00 3.44 H new ATOM 0 HA3 GLY A 20 3.596 -10.703 2.949 1.00 3.44 H new ATOM 319 N GLY A 21 1.446 -9.907 4.207 1.00 1.95 N ATOM 320 CA GLY A 21 0.029 -9.608 4.238 1.00 1.16 C ATOM 321 C GLY A 21 -0.492 -9.578 2.804 1.00 1.22 C ATOM 322 O GLY A 21 0.171 -10.062 1.884 1.00 1.87 O ATOM 0 H GLY A 21 2.041 -9.079 4.184 1.00 1.95 H new ATOM 0 HA2 GLY A 21 -0.504 -10.361 4.819 1.00 1.16 H new ATOM 0 HA3 GLY A 21 -0.145 -8.648 4.724 1.00 1.16 H new ATOM 326 N GLU A 22 -1.646 -8.950 2.614 1.00 1.02 N ATOM 327 CA GLU A 22 -2.177 -8.629 1.302 1.00 1.08 C ATOM 328 C GLU A 22 -1.370 -7.450 0.773 1.00 0.98 C ATOM 329 O GLU A 22 -0.622 -6.822 1.524 1.00 0.95 O ATOM 330 CB GLU A 22 -3.662 -8.277 1.463 1.00 1.35 C ATOM 331 CG GLU A 22 -4.450 -8.155 0.154 1.00 1.84 C ATOM 332 CD GLU A 22 -5.891 -7.800 0.421 1.00 2.26 C ATOM 333 OE1 GLU A 22 -6.141 -6.941 1.290 1.00 3.37 O ATOM 334 OE2 GLU A 22 -6.764 -8.331 -0.292 1.00 2.77 O ATOM 0 H GLU A 22 -2.246 -8.646 3.381 1.00 1.02 H new ATOM 0 HA GLU A 22 -2.100 -9.459 0.600 1.00 1.08 H new ATOM 0 HB2 GLU A 22 -4.134 -9.039 2.083 1.00 1.35 H new ATOM 0 HB3 GLU A 22 -3.739 -7.334 2.004 1.00 1.35 H new ATOM 0 HG2 GLU A 22 -3.995 -7.393 -0.479 1.00 1.84 H new ATOM 0 HG3 GLU A 22 -4.399 -9.096 -0.394 1.00 1.84 H new ATOM 341 N ARG A 23 -1.525 -7.144 -0.511 1.00 1.02 N ATOM 342 CA ARG A 23 -0.963 -5.935 -1.077 1.00 1.00 C ATOM 343 C ARG A 23 -1.793 -4.712 -0.696 1.00 1.01 C ATOM 344 O ARG A 23 -2.982 -4.827 -0.404 1.00 1.32 O ATOM 345 CB ARG A 23 -0.818 -6.058 -2.600 1.00 1.17 C ATOM 346 CG ARG A 23 0.671 -6.004 -2.924 1.00 1.42 C ATOM 347 CD ARG A 23 0.948 -6.168 -4.411 1.00 1.95 C ATOM 348 NE ARG A 23 0.667 -4.944 -5.161 1.00 2.75 N ATOM 349 CZ ARG A 23 0.398 -5.024 -6.466 1.00 3.19 C ATOM 350 NH1 ARG A 23 -0.559 -5.848 -6.890 1.00 3.39 N ATOM 351 NH2 ARG A 23 1.132 -4.336 -7.329 1.00 4.19 N ATOM 0 H ARG A 23 -2.038 -7.722 -1.177 1.00 1.02 H new ATOM 0 HA ARG A 23 0.034 -5.800 -0.658 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.253 -6.993 -2.952 1.00 1.17 H new ATOM 0 HB3 ARG A 23 -1.349 -5.250 -3.102 1.00 1.17 H new ATOM 0 HG2 ARG A 23 1.080 -5.052 -2.584 1.00 1.42 H new ATOM 0 HG3 ARG A 23 1.189 -6.789 -2.372 1.00 1.42 H new ATOM 0 HD2 ARG A 23 1.991 -6.450 -4.556 1.00 1.95 H new ATOM 0 HD3 ARG A 23 0.340 -6.982 -4.805 1.00 1.95 H new ATOM 0 HE ARG A 23 0.677 -4.039 -4.692 1.00 2.75 H new ATOM 0 HH11 ARG A 23 -1.080 -6.412 -6.219 1.00 3.39 H new ATOM 0 HH12 ARG A 23 -0.770 -5.915 -7.886 1.00 3.39 H new ATOM 0 HH21 ARG A 23 1.897 -3.750 -6.995 1.00 4.19 H new ATOM 0 HH22 ARG A 23 0.932 -4.393 -8.328 1.00 4.19 H new ATOM 365 N ALA A 24 -1.185 -3.533 -0.767 1.00 0.81 N ATOM 366 CA ALA A 24 -1.859 -2.247 -0.699 1.00 0.73 C ATOM 367 C ALA A 24 -0.998 -1.239 -1.458 1.00 0.84 C ATOM 368 O ALA A 24 0.217 -1.436 -1.541 1.00 1.27 O ATOM 369 CB ALA A 24 -2.041 -1.851 0.765 1.00 0.83 C ATOM 0 H ALA A 24 -0.175 -3.446 -0.877 1.00 0.81 H new ATOM 0 HA ALA A 24 -2.850 -2.284 -1.152 1.00 0.73 H new ATOM 0 HB1 ALA A 24 -2.546 -0.887 0.821 1.00 0.83 H new ATOM 0 HB2 ALA A 24 -2.641 -2.605 1.274 1.00 0.83 H new ATOM 0 HB3 ALA A 24 -1.066 -1.778 1.246 1.00 0.83 H new ATOM 375 N TYR A 25 -1.612 -0.216 -2.058 1.00 0.55 N ATOM 376 CA TYR A 25 -0.944 0.784 -2.889 1.00 0.51 C ATOM 377 C TYR A 25 -0.845 2.104 -2.123 1.00 0.50 C ATOM 378 O TYR A 25 -1.824 2.514 -1.503 1.00 0.57 O ATOM 379 CB TYR A 25 -1.742 0.954 -4.186 1.00 0.50 C ATOM 380 CG TYR A 25 -1.682 -0.254 -5.095 1.00 0.55 C ATOM 381 CD1 TYR A 25 -2.620 -1.294 -4.954 1.00 0.68 C ATOM 382 CD2 TYR A 25 -0.681 -0.343 -6.078 1.00 0.58 C ATOM 383 CE1 TYR A 25 -2.615 -2.369 -5.856 1.00 0.83 C ATOM 384 CE2 TYR A 25 -0.696 -1.405 -6.997 1.00 0.70 C ATOM 385 CZ TYR A 25 -1.695 -2.388 -6.913 1.00 0.85 C ATOM 386 OH TYR A 25 -1.792 -3.357 -7.863 1.00 1.20 O ATOM 0 H TYR A 25 -2.616 -0.058 -1.976 1.00 0.55 H new ATOM 0 HA TYR A 25 0.068 0.463 -3.136 1.00 0.51 H new ATOM 0 HB2 TYR A 25 -2.783 1.161 -3.938 1.00 0.50 H new ATOM 0 HB3 TYR A 25 -1.364 1.823 -4.724 1.00 0.50 H new ATOM 0 HD1 TYR A 25 -3.343 -1.265 -4.152 1.00 0.68 H new ATOM 0 HD2 TYR A 25 0.098 0.404 -6.126 1.00 0.58 H new ATOM 0 HE1 TYR A 25 -3.318 -3.180 -5.736 1.00 0.83 H new ATOM 0 HE2 TYR A 25 0.059 -1.465 -7.767 1.00 0.70 H new ATOM 0 HH TYR A 25 -1.084 -3.234 -8.529 1.00 1.20 H new ATOM 396 N PHE A 26 0.313 2.770 -2.166 1.00 0.55 N ATOM 397 CA PHE A 26 0.598 3.981 -1.394 1.00 0.58 C ATOM 398 C PHE A 26 1.554 4.896 -2.154 1.00 0.62 C ATOM 399 O PHE A 26 2.001 4.542 -3.235 1.00 0.74 O ATOM 400 CB PHE A 26 1.203 3.582 -0.055 1.00 0.74 C ATOM 401 CG PHE A 26 0.224 2.852 0.832 1.00 0.86 C ATOM 402 CD1 PHE A 26 -0.773 3.573 1.502 1.00 1.60 C ATOM 403 CD2 PHE A 26 0.305 1.464 1.005 1.00 1.45 C ATOM 404 CE1 PHE A 26 -1.432 2.993 2.596 1.00 1.66 C ATOM 405 CE2 PHE A 26 -0.399 0.864 2.061 1.00 1.50 C ATOM 406 CZ PHE A 26 -1.171 1.654 2.927 1.00 1.09 C ATOM 0 H PHE A 26 1.094 2.475 -2.751 1.00 0.55 H new ATOM 0 HA PHE A 26 -0.330 4.529 -1.231 1.00 0.58 H new ATOM 0 HB2 PHE A 26 2.073 2.948 -0.228 1.00 0.74 H new ATOM 0 HB3 PHE A 26 1.557 4.475 0.460 1.00 0.74 H new ATOM 0 HD1 PHE A 26 -1.033 4.570 1.178 1.00 1.60 H new ATOM 0 HD2 PHE A 26 0.902 0.863 0.334 1.00 1.45 H new ATOM 0 HE1 PHE A 26 -2.134 3.571 3.178 1.00 1.66 H new ATOM 0 HE2 PHE A 26 -0.347 -0.205 2.207 1.00 1.50 H new ATOM 0 HZ PHE A 26 -1.562 1.234 3.842 1.00 1.09 H new ATOM 416 N ARG A 27 1.867 6.089 -1.651 1.00 0.73 N ATOM 417 CA ARG A 27 2.648 7.035 -2.437 1.00 0.76 C ATOM 418 C ARG A 27 4.091 6.565 -2.656 1.00 1.14 C ATOM 419 O ARG A 27 4.790 6.230 -1.700 1.00 1.78 O ATOM 420 CB ARG A 27 2.676 8.417 -1.764 1.00 1.40 C ATOM 421 CG ARG A 27 2.625 9.509 -2.836 1.00 1.62 C ATOM 422 CD ARG A 27 3.203 10.841 -2.351 1.00 2.13 C ATOM 423 NE ARG A 27 2.838 11.943 -3.260 1.00 2.82 N ATOM 424 CZ ARG A 27 3.353 12.164 -4.479 1.00 3.40 C ATOM 425 NH1 ARG A 27 4.260 11.311 -4.958 1.00 3.86 N ATOM 426 NH2 ARG A 27 2.958 13.208 -5.211 1.00 4.47 N ATOM 0 H ARG A 27 1.598 6.416 -0.723 1.00 0.73 H new ATOM 0 HA ARG A 27 2.156 7.101 -3.407 1.00 0.76 H new ATOM 0 HB2 ARG A 27 1.830 8.520 -1.085 1.00 1.40 H new ATOM 0 HB3 ARG A 27 3.580 8.523 -1.165 1.00 1.40 H new ATOM 0 HG2 ARG A 27 3.178 9.176 -3.714 1.00 1.62 H new ATOM 0 HG3 ARG A 27 1.591 9.658 -3.148 1.00 1.62 H new ATOM 0 HD2 ARG A 27 2.835 11.056 -1.348 1.00 2.13 H new ATOM 0 HD3 ARG A 27 4.288 10.766 -2.283 1.00 2.13 H new ATOM 0 HE ARG A 27 2.128 12.598 -2.932 1.00 2.82 H new ATOM 0 HH11 ARG A 27 4.550 10.508 -4.400 1.00 3.86 H new ATOM 0 HH12 ARG A 27 4.663 11.462 -5.883 1.00 3.86 H new ATOM 0 HH21 ARG A 27 2.256 13.851 -4.845 1.00 4.47 H new ATOM 0 HH22 ARG A 27 3.359 13.363 -6.136 1.00 4.47 H new ATOM 440 N ASN A 28 4.558 6.639 -3.904 1.00 1.54 N ATOM 441 CA ASN A 28 5.988 6.694 -4.220 1.00 2.19 C ATOM 442 C ASN A 28 6.437 8.158 -4.180 1.00 1.93 C ATOM 443 O ASN A 28 5.583 9.046 -4.080 1.00 1.68 O ATOM 444 CB ASN A 28 6.262 6.075 -5.605 1.00 3.17 C ATOM 445 CG ASN A 28 6.129 7.006 -6.813 1.00 3.42 C ATOM 446 OD1 ASN A 28 6.726 6.759 -7.851 1.00 3.84 O ATOM 447 ND2 ASN A 28 5.386 8.104 -6.742 1.00 4.25 N ATOM 0 H ASN A 28 3.955 6.663 -4.726 1.00 1.54 H new ATOM 0 HA ASN A 28 6.552 6.117 -3.487 1.00 2.19 H new ATOM 0 HB2 ASN A 28 7.272 5.665 -5.601 1.00 3.17 H new ATOM 0 HB3 ASN A 28 5.579 5.237 -5.744 1.00 3.17 H new ATOM 0 HD21 ASN A 28 5.319 8.728 -7.546 1.00 4.25 H new ATOM 0 HD22 ASN A 28 4.882 8.324 -5.883 1.00 4.25 H new ATOM 454 N GLY A 29 7.716 8.426 -4.429 1.00 2.59 N ATOM 455 CA GLY A 29 8.215 9.770 -4.674 1.00 2.81 C ATOM 456 C GLY A 29 8.978 9.848 -5.996 1.00 2.81 C ATOM 457 O GLY A 29 10.116 10.314 -5.994 1.00 3.24 O ATOM 0 H GLY A 29 8.439 7.708 -4.466 1.00 2.59 H new ATOM 0 HA2 GLY A 29 7.381 10.472 -4.691 1.00 2.81 H new ATOM 0 HA3 GLY A 29 8.869 10.072 -3.856 1.00 2.81 H new ATOM 461 N LYS A 30 8.397 9.384 -7.112 1.00 2.71 N ATOM 462 CA LYS A 30 9.041 9.439 -8.427 1.00 2.97 C ATOM 463 C LYS A 30 8.025 9.776 -9.515 1.00 2.97 C ATOM 464 O LYS A 30 8.221 10.708 -10.290 1.00 3.45 O ATOM 465 CB LYS A 30 9.725 8.110 -8.780 1.00 3.30 C ATOM 466 CG LYS A 30 10.770 7.674 -7.749 1.00 3.66 C ATOM 467 CD LYS A 30 11.678 6.586 -8.340 1.00 4.58 C ATOM 468 CE LYS A 30 12.776 7.158 -9.255 1.00 5.08 C ATOM 469 NZ LYS A 30 13.880 7.773 -8.489 1.00 5.42 N ATOM 0 H LYS A 30 7.469 8.961 -7.126 1.00 2.71 H new ATOM 0 HA LYS A 30 9.798 10.222 -8.375 1.00 2.97 H new ATOM 0 HB2 LYS A 30 8.967 7.332 -8.870 1.00 3.30 H new ATOM 0 HB3 LYS A 30 10.203 8.203 -9.755 1.00 3.30 H new ATOM 0 HG2 LYS A 30 11.370 8.532 -7.443 1.00 3.66 H new ATOM 0 HG3 LYS A 30 10.274 7.297 -6.855 1.00 3.66 H new ATOM 0 HD2 LYS A 30 12.143 6.027 -7.528 1.00 4.58 H new ATOM 0 HD3 LYS A 30 11.070 5.880 -8.906 1.00 4.58 H new ATOM 0 HE2 LYS A 30 13.173 6.361 -9.884 1.00 5.08 H new ATOM 0 HE3 LYS A 30 12.340 7.903 -9.921 1.00 5.08 H new ATOM 0 HZ1 LYS A 30 14.595 8.144 -9.147 1.00 5.42 H new ATOM 0 HZ2 LYS A 30 13.508 8.551 -7.908 1.00 5.42 H new ATOM 0 HZ3 LYS A 30 14.315 7.058 -7.872 1.00 5.42 H new ATOM 483 N GLY A 31 6.960 8.984 -9.592 1.00 2.75 N ATOM 484 CA GLY A 31 5.954 9.071 -10.630 1.00 3.04 C ATOM 485 C GLY A 31 5.237 7.731 -10.683 1.00 2.81 C ATOM 486 O GLY A 31 5.500 6.893 -11.552 1.00 3.54 O ATOM 0 H GLY A 31 6.773 8.246 -8.913 1.00 2.75 H new ATOM 0 HA2 GLY A 31 5.250 9.875 -10.415 1.00 3.04 H new ATOM 0 HA3 GLY A 31 6.414 9.298 -11.592 1.00 3.04 H new ATOM 490 N GLY A 32 4.359 7.509 -9.714 1.00 2.24 N ATOM 491 CA GLY A 32 3.579 6.295 -9.597 1.00 1.97 C ATOM 492 C GLY A 32 2.935 6.273 -8.220 1.00 1.56 C ATOM 493 O GLY A 32 2.818 7.310 -7.569 1.00 2.17 O ATOM 0 H GLY A 32 4.169 8.185 -8.974 1.00 2.24 H new ATOM 0 HA2 GLY A 32 2.815 6.258 -10.374 1.00 1.97 H new ATOM 0 HA3 GLY A 32 4.215 5.420 -9.733 1.00 1.97 H new ATOM 497 N CYS A 33 2.581 5.082 -7.759 1.00 1.05 N ATOM 498 CA CYS A 33 2.376 4.780 -6.353 1.00 0.58 C ATOM 499 C CYS A 33 3.250 3.568 -6.095 1.00 0.73 C ATOM 500 O CYS A 33 3.428 2.740 -6.993 1.00 1.17 O ATOM 501 CB CYS A 33 0.918 4.449 -6.044 1.00 0.62 C ATOM 502 SG CYS A 33 -0.020 5.871 -5.457 1.00 0.81 S ATOM 0 H CYS A 33 2.425 4.280 -8.369 1.00 1.05 H new ATOM 0 HA CYS A 33 2.627 5.634 -5.724 1.00 0.58 H new ATOM 0 HB2 CYS A 33 0.443 4.054 -6.942 1.00 0.62 H new ATOM 0 HB3 CYS A 33 0.882 3.662 -5.291 1.00 0.62 H new ATOM 507 N ASP A 34 3.808 3.468 -4.901 1.00 0.90 N ATOM 508 CA ASP A 34 4.526 2.298 -4.452 1.00 1.26 C ATOM 509 C ASP A 34 3.451 1.315 -3.992 1.00 1.16 C ATOM 510 O ASP A 34 2.257 1.633 -4.012 1.00 1.64 O ATOM 511 CB ASP A 34 5.454 2.714 -3.300 1.00 1.85 C ATOM 512 CG ASP A 34 6.554 1.714 -3.002 1.00 2.53 C ATOM 513 OD1 ASP A 34 6.472 0.554 -3.446 1.00 3.04 O ATOM 514 OD2 ASP A 34 7.560 2.153 -2.406 1.00 3.38 O ATOM 0 H ASP A 34 3.771 4.214 -4.207 1.00 0.90 H new ATOM 0 HA ASP A 34 5.148 1.843 -5.223 1.00 1.26 H new ATOM 0 HB2 ASP A 34 5.907 3.676 -3.541 1.00 1.85 H new ATOM 0 HB3 ASP A 34 4.856 2.860 -2.400 1.00 1.85 H new ATOM 519 N SER A 35 3.834 0.114 -3.612 1.00 1.47 N ATOM 520 CA SER A 35 2.922 -0.888 -3.122 1.00 1.39 C ATOM 521 C SER A 35 3.718 -1.745 -2.161 1.00 1.33 C ATOM 522 O SER A 35 4.943 -1.821 -2.267 1.00 1.74 O ATOM 523 CB SER A 35 2.358 -1.691 -4.303 1.00 1.33 C ATOM 524 OG SER A 35 1.256 -2.506 -3.938 1.00 2.77 O ATOM 0 H SER A 35 4.806 -0.195 -3.637 1.00 1.47 H new ATOM 0 HA SER A 35 2.062 -0.460 -2.607 1.00 1.39 H new ATOM 0 HB2 SER A 35 2.050 -1.003 -5.090 1.00 1.33 H new ATOM 0 HB3 SER A 35 3.146 -2.319 -4.719 1.00 1.33 H new ATOM 0 HG SER A 35 0.863 -2.171 -3.105 1.00 2.77 H new ATOM 530 N PHE A 36 3.028 -2.360 -1.212 1.00 1.31 N ATOM 531 CA PHE A 36 3.643 -3.268 -0.282 1.00 1.25 C ATOM 532 C PHE A 36 2.694 -4.386 0.039 1.00 1.05 C ATOM 533 O PHE A 36 1.482 -4.181 0.048 1.00 1.40 O ATOM 534 CB PHE A 36 3.947 -2.593 1.050 1.00 1.66 C ATOM 535 CG PHE A 36 3.818 -1.094 1.134 1.00 1.15 C ATOM 536 CD1 PHE A 36 4.980 -0.313 1.036 1.00 1.28 C ATOM 537 CD2 PHE A 36 2.693 -0.566 1.760 1.00 2.03 C ATOM 538 CE1 PHE A 36 5.151 0.755 1.927 1.00 1.87 C ATOM 539 CE2 PHE A 36 2.864 0.467 2.688 1.00 2.77 C ATOM 540 CZ PHE A 36 4.129 1.047 2.844 1.00 2.56 C ATOM 0 H PHE A 36 2.025 -2.237 -1.073 1.00 1.31 H new ATOM 0 HA PHE A 36 4.561 -3.620 -0.753 1.00 1.25 H new ATOM 0 HB2 PHE A 36 3.287 -3.027 1.801 1.00 1.66 H new ATOM 0 HB3 PHE A 36 4.967 -2.856 1.331 1.00 1.66 H new ATOM 0 HD1 PHE A 36 5.728 -0.531 0.288 1.00 1.28 H new ATOM 0 HD2 PHE A 36 1.708 -0.946 1.534 1.00 2.03 H new ATOM 0 HE1 PHE A 36 6.056 1.345 1.908 1.00 1.87 H new ATOM 0 HE2 PHE A 36 2.029 0.814 3.278 1.00 2.77 H new ATOM 0 HZ PHE A 36 4.318 1.718 3.669 1.00 2.56 H new ATOM 550 N TRP A 37 3.287 -5.499 0.436 1.00 0.86 N ATOM 551 CA TRP A 37 2.655 -6.518 1.237 1.00 0.86 C ATOM 552 C TRP A 37 2.610 -5.927 2.642 1.00 0.74 C ATOM 553 O TRP A 37 3.622 -5.396 3.097 1.00 0.85 O ATOM 554 CB TRP A 37 3.520 -7.777 1.152 1.00 1.14 C ATOM 555 CG TRP A 37 3.880 -8.086 -0.263 1.00 1.43 C ATOM 556 CD1 TRP A 37 5.010 -7.687 -0.885 1.00 2.04 C ATOM 557 CD2 TRP A 37 2.996 -8.555 -1.313 1.00 1.61 C ATOM 558 NE1 TRP A 37 4.899 -7.907 -2.236 1.00 2.67 N ATOM 559 CE2 TRP A 37 3.657 -8.399 -2.567 1.00 2.43 C ATOM 560 CE3 TRP A 37 1.663 -9.013 -1.334 1.00 1.30 C ATOM 561 CZ2 TRP A 37 3.026 -8.686 -3.784 1.00 2.85 C ATOM 562 CZ3 TRP A 37 1.026 -9.305 -2.552 1.00 1.68 C ATOM 563 CH2 TRP A 37 1.704 -9.159 -3.773 1.00 2.52 C ATOM 0 H TRP A 37 4.254 -5.720 0.198 1.00 0.86 H new ATOM 0 HA TRP A 37 1.651 -6.798 0.917 1.00 0.86 H new ATOM 0 HB2 TRP A 37 4.428 -7.639 1.740 1.00 1.14 H new ATOM 0 HB3 TRP A 37 2.984 -8.621 1.587 1.00 1.14 H new ATOM 0 HD1 TRP A 37 5.872 -7.259 -0.394 1.00 2.04 H new ATOM 0 HE1 TRP A 37 5.644 -7.728 -2.910 1.00 2.67 H new ATOM 0 HE3 TRP A 37 1.126 -9.141 -0.405 1.00 1.30 H new ATOM 0 HZ2 TRP A 37 3.549 -8.545 -4.718 1.00 2.85 H new ATOM 0 HZ3 TRP A 37 0.001 -9.646 -2.549 1.00 1.68 H new ATOM 0 HH2 TRP A 37 1.210 -9.410 -4.700 1.00 2.52 H new ATOM 574 N ILE A 38 1.461 -5.944 3.315 1.00 0.72 N ATOM 575 CA ILE A 38 1.344 -5.234 4.589 1.00 0.79 C ATOM 576 C ILE A 38 2.349 -5.789 5.618 1.00 1.24 C ATOM 577 O ILE A 38 2.916 -5.033 6.410 1.00 3.01 O ATOM 578 CB ILE A 38 -0.122 -5.295 5.076 1.00 0.84 C ATOM 579 CG1 ILE A 38 -1.041 -4.587 4.062 1.00 0.86 C ATOM 580 CG2 ILE A 38 -0.256 -4.676 6.469 1.00 1.18 C ATOM 581 CD1 ILE A 38 -2.442 -4.210 4.538 1.00 1.08 C ATOM 0 H ILE A 38 0.617 -6.428 3.010 1.00 0.72 H new ATOM 0 HA ILE A 38 1.601 -4.183 4.456 1.00 0.79 H new ATOM 0 HB ILE A 38 -0.427 -6.339 5.149 1.00 0.84 H new ATOM 0 HG12 ILE A 38 -0.541 -3.678 3.730 1.00 0.86 H new ATOM 0 HG13 ILE A 38 -1.142 -5.232 3.189 1.00 0.86 H new ATOM 0 HG21 ILE A 38 -1.296 -4.729 6.792 1.00 1.18 H new ATOM 0 HG22 ILE A 38 0.371 -5.224 7.172 1.00 1.18 H new ATOM 0 HG23 ILE A 38 0.061 -3.634 6.436 1.00 1.18 H new ATOM 0 HD11 ILE A 38 -2.982 -3.720 3.728 1.00 1.08 H new ATOM 0 HD12 ILE A 38 -2.978 -5.110 4.839 1.00 1.08 H new ATOM 0 HD13 ILE A 38 -2.367 -3.531 5.387 1.00 1.08 H new ATOM 593 N CYS A 39 2.551 -7.110 5.563 1.00 0.84 N ATOM 594 CA CYS A 39 3.299 -7.989 6.469 1.00 0.78 C ATOM 595 C CYS A 39 2.335 -8.546 7.510 1.00 0.95 C ATOM 596 O CYS A 39 1.357 -7.883 7.843 1.00 1.19 O ATOM 597 CB CYS A 39 4.555 -7.389 7.136 1.00 0.97 C ATOM 598 SG CYS A 39 6.052 -7.303 6.138 1.00 1.57 S ATOM 0 H CYS A 39 2.149 -7.649 4.796 1.00 0.84 H new ATOM 0 HA CYS A 39 3.714 -8.776 5.840 1.00 0.78 H new ATOM 0 HB2 CYS A 39 4.312 -6.380 7.469 1.00 0.97 H new ATOM 0 HB3 CYS A 39 4.776 -7.974 8.028 1.00 0.97 H new ATOM 603 N PRO A 40 2.568 -9.771 8.009 1.00 1.04 N ATOM 604 CA PRO A 40 1.655 -10.422 8.933 1.00 1.25 C ATOM 605 C PRO A 40 1.610 -9.673 10.263 1.00 1.30 C ATOM 606 O PRO A 40 0.612 -9.742 10.974 1.00 1.50 O ATOM 607 CB PRO A 40 2.186 -11.847 9.102 1.00 1.46 C ATOM 608 CG PRO A 40 3.679 -11.712 8.818 1.00 1.49 C ATOM 609 CD PRO A 40 3.722 -10.622 7.751 1.00 1.11 C ATOM 0 HA PRO A 40 0.631 -10.430 8.559 1.00 1.25 H new ATOM 0 HB2 PRO A 40 2.002 -12.226 10.107 1.00 1.46 H new ATOM 0 HB3 PRO A 40 1.707 -12.538 8.408 1.00 1.46 H new ATOM 0 HG2 PRO A 40 4.236 -11.427 9.710 1.00 1.49 H new ATOM 0 HG3 PRO A 40 4.109 -12.647 8.459 1.00 1.49 H new ATOM 0 HD2 PRO A 40 4.649 -10.052 7.811 1.00 1.11 H new ATOM 0 HD3 PRO A 40 3.676 -11.052 6.750 1.00 1.11 H new ATOM 617 N GLU A 41 2.695 -8.980 10.605 1.00 1.28 N ATOM 618 CA GLU A 41 2.786 -8.097 11.742 1.00 1.44 C ATOM 619 C GLU A 41 1.626 -7.087 11.719 1.00 1.44 C ATOM 620 O GLU A 41 0.679 -7.200 12.499 1.00 1.91 O ATOM 621 CB GLU A 41 4.182 -7.454 11.653 1.00 1.57 C ATOM 622 CG GLU A 41 4.479 -6.437 12.749 1.00 2.09 C ATOM 623 CD GLU A 41 4.505 -7.087 14.110 1.00 2.53 C ATOM 624 OE1 GLU A 41 3.435 -7.210 14.730 1.00 3.87 O ATOM 625 OE2 GLU A 41 5.586 -7.545 14.532 1.00 2.69 O ATOM 0 H GLU A 41 3.562 -9.028 10.070 1.00 1.28 H new ATOM 0 HA GLU A 41 2.686 -8.610 12.698 1.00 1.44 H new ATOM 0 HB2 GLU A 41 4.934 -8.242 11.692 1.00 1.57 H new ATOM 0 HB3 GLU A 41 4.282 -6.965 10.684 1.00 1.57 H new ATOM 0 HG2 GLU A 41 5.439 -5.959 12.554 1.00 2.09 H new ATOM 0 HG3 GLU A 41 3.723 -5.652 12.733 1.00 2.09 H new ATOM 632 N ASP A 42 1.712 -6.109 10.815 1.00 1.11 N ATOM 633 CA ASP A 42 0.947 -4.865 10.859 1.00 1.09 C ATOM 634 C ASP A 42 -0.475 -5.074 10.336 1.00 1.17 C ATOM 635 O ASP A 42 -0.865 -4.527 9.308 1.00 1.81 O ATOM 636 CB ASP A 42 1.709 -3.794 10.061 1.00 1.30 C ATOM 637 CG ASP A 42 1.373 -2.374 10.478 1.00 2.19 C ATOM 638 OD1 ASP A 42 0.253 -2.109 10.956 1.00 3.34 O ATOM 639 OD2 ASP A 42 2.277 -1.514 10.378 1.00 2.81 O ATOM 0 H ASP A 42 2.335 -6.164 10.009 1.00 1.11 H new ATOM 0 HA ASP A 42 0.844 -4.528 11.890 1.00 1.09 H new ATOM 0 HB2 ASP A 42 2.780 -3.956 10.182 1.00 1.30 H new ATOM 0 HB3 ASP A 42 1.486 -3.915 9.001 1.00 1.30 H new ATOM 644 N HIS A 43 -1.265 -5.887 11.030 1.00 1.27 N ATOM 645 CA HIS A 43 -2.633 -6.216 10.676 1.00 1.66 C ATOM 646 C HIS A 43 -3.531 -5.047 11.032 1.00 2.05 C ATOM 647 O HIS A 43 -4.302 -5.076 11.987 1.00 3.26 O ATOM 648 CB HIS A 43 -3.083 -7.537 11.314 1.00 1.88 C ATOM 649 CG HIS A 43 -2.862 -8.719 10.407 1.00 1.65 C ATOM 650 ND1 HIS A 43 -3.819 -9.653 10.083 1.00 1.85 N ATOM 651 CD2 HIS A 43 -1.816 -8.884 9.537 1.00 1.56 C ATOM 652 CE1 HIS A 43 -3.339 -10.398 9.075 1.00 1.87 C ATOM 653 NE2 HIS A 43 -2.135 -9.946 8.686 1.00 1.68 N ATOM 0 H HIS A 43 -0.955 -6.349 11.885 1.00 1.27 H new ATOM 0 HA HIS A 43 -2.702 -6.380 9.601 1.00 1.66 H new ATOM 0 HB2 HIS A 43 -2.539 -7.691 12.246 1.00 1.88 H new ATOM 0 HB3 HIS A 43 -4.141 -7.472 11.570 1.00 1.88 H new ATOM 0 HD2 HIS A 43 -0.909 -8.299 9.513 1.00 1.56 H new ATOM 0 HE1 HIS A 43 -3.850 -11.243 8.637 1.00 1.87 H new ATOM 0 HE2 HIS A 43 -1.566 -10.307 7.920 1.00 1.68 H new ATOM 661 N THR A 44 -3.425 -4.027 10.199 1.00 1.49 N ATOM 662 CA THR A 44 -4.428 -2.998 10.020 1.00 2.14 C ATOM 663 C THR A 44 -5.363 -3.342 8.840 1.00 2.52 C ATOM 664 O THR A 44 -6.133 -2.501 8.372 1.00 2.93 O ATOM 665 CB THR A 44 -3.733 -1.630 9.979 1.00 2.17 C ATOM 666 OG1 THR A 44 -4.686 -0.600 9.815 1.00 2.95 O ATOM 667 CG2 THR A 44 -2.647 -1.541 8.905 1.00 1.53 C ATOM 0 H THR A 44 -2.606 -3.890 9.607 1.00 1.49 H new ATOM 0 HA THR A 44 -5.113 -2.945 10.866 1.00 2.14 H new ATOM 0 HB THR A 44 -3.228 -1.504 10.937 1.00 2.17 H new ATOM 0 HG1 THR A 44 -4.440 -0.046 9.045 1.00 2.95 H new ATOM 0 HG21 THR A 44 -2.194 -0.550 8.927 1.00 1.53 H new ATOM 0 HG22 THR A 44 -1.883 -2.294 9.097 1.00 1.53 H new ATOM 0 HG23 THR A 44 -3.090 -1.716 7.924 1.00 1.53 H new ATOM 675 N GLY A 45 -5.336 -4.592 8.366 1.00 2.80 N ATOM 676 CA GLY A 45 -6.428 -5.187 7.611 1.00 3.38 C ATOM 677 C GLY A 45 -6.738 -4.535 6.269 1.00 2.98 C ATOM 678 O GLY A 45 -7.874 -4.597 5.810 1.00 3.34 O ATOM 0 H GLY A 45 -4.544 -5.220 8.501 1.00 2.80 H new ATOM 0 HA2 GLY A 45 -6.195 -6.238 7.438 1.00 3.38 H new ATOM 0 HA3 GLY A 45 -7.328 -5.157 8.225 1.00 3.38 H new ATOM 682 N ALA A 46 -5.730 -3.965 5.613 1.00 2.55 N ATOM 683 CA ALA A 46 -5.824 -3.345 4.298 1.00 2.41 C ATOM 684 C ALA A 46 -7.102 -2.526 4.066 1.00 1.73 C ATOM 685 O ALA A 46 -7.961 -2.909 3.272 1.00 2.24 O ATOM 686 CB ALA A 46 -5.574 -4.357 3.179 1.00 3.34 C ATOM 0 H ALA A 46 -4.788 -3.922 6.001 1.00 2.55 H new ATOM 0 HA ALA A 46 -5.021 -2.609 4.272 1.00 2.41 H new ATOM 0 HB1 ALA A 46 -5.652 -3.858 2.213 1.00 3.34 H new ATOM 0 HB2 ALA A 46 -4.576 -4.781 3.288 1.00 3.34 H new ATOM 0 HB3 ALA A 46 -6.315 -5.154 3.237 1.00 3.34 H new ATOM 692 N ASP A 47 -7.185 -1.356 4.704 1.00 1.21 N ATOM 693 CA ASP A 47 -8.238 -0.370 4.458 1.00 1.41 C ATOM 694 C ASP A 47 -7.946 0.461 3.195 1.00 1.67 C ATOM 695 O ASP A 47 -8.744 1.293 2.760 1.00 3.12 O ATOM 696 CB ASP A 47 -8.333 0.528 5.696 1.00 1.90 C ATOM 697 CG ASP A 47 -9.352 1.629 5.511 1.00 2.75 C ATOM 698 OD1 ASP A 47 -10.546 1.322 5.333 1.00 3.07 O ATOM 699 OD2 ASP A 47 -8.936 2.805 5.580 1.00 3.80 O ATOM 0 H ASP A 47 -6.514 -1.064 5.415 1.00 1.21 H new ATOM 0 HA ASP A 47 -9.187 -0.876 4.283 1.00 1.41 H new ATOM 0 HB2 ASP A 47 -8.602 -0.075 6.563 1.00 1.90 H new ATOM 0 HB3 ASP A 47 -7.357 0.967 5.903 1.00 1.90 H new ATOM 704 N TYR A 48 -6.761 0.264 2.628 1.00 0.90 N ATOM 705 CA TYR A 48 -6.079 1.195 1.753 1.00 0.95 C ATOM 706 C TYR A 48 -6.562 1.109 0.308 1.00 0.82 C ATOM 707 O TYR A 48 -7.515 0.398 -0.012 1.00 0.89 O ATOM 708 CB TYR A 48 -4.584 0.882 1.895 1.00 1.17 C ATOM 709 CG TYR A 48 -4.157 0.875 3.348 1.00 2.51 C ATOM 710 CD1 TYR A 48 -4.245 2.055 4.103 1.00 3.96 C ATOM 711 CD2 TYR A 48 -3.870 -0.339 3.993 1.00 2.91 C ATOM 712 CE1 TYR A 48 -4.060 2.003 5.491 1.00 5.29 C ATOM 713 CE2 TYR A 48 -3.913 -0.413 5.397 1.00 4.31 C ATOM 714 CZ TYR A 48 -4.035 0.767 6.146 1.00 5.33 C ATOM 715 OH TYR A 48 -4.125 0.763 7.503 1.00 6.75 O ATOM 0 H TYR A 48 -6.228 -0.593 2.777 1.00 0.90 H new ATOM 0 HA TYR A 48 -6.292 2.225 2.038 1.00 0.95 H new ATOM 0 HB2 TYR A 48 -4.370 -0.088 1.446 1.00 1.17 H new ATOM 0 HB3 TYR A 48 -4.002 1.623 1.347 1.00 1.17 H new ATOM 0 HD1 TYR A 48 -4.454 2.997 3.617 1.00 3.96 H new ATOM 0 HD2 TYR A 48 -3.617 -1.214 3.412 1.00 2.91 H new ATOM 0 HE1 TYR A 48 -3.937 2.916 6.055 1.00 5.29 H new ATOM 0 HE2 TYR A 48 -3.853 -1.370 5.894 1.00 4.31 H new ATOM 0 HH TYR A 48 -4.650 1.536 7.798 1.00 6.75 H new ATOM 725 N TYR A 49 -5.888 1.854 -0.566 1.00 0.83 N ATOM 726 CA TYR A 49 -6.135 1.835 -1.994 1.00 0.80 C ATOM 727 C TYR A 49 -5.842 0.435 -2.517 1.00 0.78 C ATOM 728 O TYR A 49 -4.695 -0.012 -2.451 1.00 0.82 O ATOM 729 CB TYR A 49 -5.232 2.864 -2.673 1.00 0.83 C ATOM 730 CG TYR A 49 -5.416 4.272 -2.155 1.00 0.93 C ATOM 731 CD1 TYR A 49 -6.609 4.960 -2.431 1.00 1.10 C ATOM 732 CD2 TYR A 49 -4.445 4.860 -1.324 1.00 1.22 C ATOM 733 CE1 TYR A 49 -6.809 6.252 -1.927 1.00 1.30 C ATOM 734 CE2 TYR A 49 -4.663 6.142 -0.795 1.00 1.47 C ATOM 735 CZ TYR A 49 -5.828 6.848 -1.123 1.00 1.42 C ATOM 736 OH TYR A 49 -6.008 8.107 -0.634 1.00 1.76 O ATOM 0 H TYR A 49 -5.145 2.496 -0.291 1.00 0.83 H new ATOM 0 HA TYR A 49 -7.173 2.088 -2.209 1.00 0.80 H new ATOM 0 HB2 TYR A 49 -4.192 2.569 -2.534 1.00 0.83 H new ATOM 0 HB3 TYR A 49 -5.426 2.853 -3.745 1.00 0.83 H new ATOM 0 HD1 TYR A 49 -7.374 4.492 -3.033 1.00 1.10 H new ATOM 0 HD2 TYR A 49 -3.535 4.327 -1.094 1.00 1.22 H new ATOM 0 HE1 TYR A 49 -7.718 6.788 -2.158 1.00 1.30 H new ATOM 0 HE2 TYR A 49 -3.932 6.585 -0.135 1.00 1.47 H new ATOM 0 HH TYR A 49 -5.230 8.363 -0.096 1.00 1.76 H new ATOM 746 N SER A 50 -6.867 -0.260 -3.009 1.00 0.83 N ATOM 747 CA SER A 50 -6.723 -1.633 -3.457 1.00 0.86 C ATOM 748 C SER A 50 -6.279 -1.730 -4.922 1.00 0.85 C ATOM 749 O SER A 50 -6.096 -2.840 -5.432 1.00 1.07 O ATOM 750 CB SER A 50 -8.018 -2.394 -3.160 1.00 1.04 C ATOM 751 OG SER A 50 -9.125 -1.731 -3.747 1.00 1.02 O ATOM 0 H SER A 50 -7.811 0.114 -3.105 1.00 0.83 H new ATOM 0 HA SER A 50 -5.916 -2.108 -2.900 1.00 0.86 H new ATOM 0 HB2 SER A 50 -7.947 -3.410 -3.547 1.00 1.04 H new ATOM 0 HB3 SER A 50 -8.162 -2.473 -2.082 1.00 1.04 H new ATOM 0 HG SER A 50 -9.946 -2.229 -3.551 1.00 1.02 H new ATOM 757 N SER A 51 -6.105 -0.599 -5.618 1.00 0.91 N ATOM 758 CA SER A 51 -5.576 -0.586 -6.967 1.00 0.98 C ATOM 759 C SER A 51 -4.541 0.515 -7.153 1.00 0.88 C ATOM 760 O SER A 51 -4.563 1.542 -6.469 1.00 0.86 O ATOM 761 CB SER A 51 -6.712 -0.480 -7.987 1.00 1.14 C ATOM 762 OG SER A 51 -7.481 0.690 -7.806 1.00 1.29 O ATOM 0 H SER A 51 -6.330 0.326 -5.253 1.00 0.91 H new ATOM 0 HA SER A 51 -5.060 -1.531 -7.139 1.00 0.98 H new ATOM 0 HB2 SER A 51 -6.296 -0.487 -8.994 1.00 1.14 H new ATOM 0 HB3 SER A 51 -7.357 -1.354 -7.902 1.00 1.14 H new ATOM 0 HG SER A 51 -8.194 0.720 -8.478 1.00 1.29 H new ATOM 768 N TYR A 52 -3.648 0.292 -8.118 1.00 0.85 N ATOM 769 CA TYR A 52 -2.677 1.280 -8.535 1.00 0.77 C ATOM 770 C TYR A 52 -3.396 2.548 -8.957 1.00 0.69 C ATOM 771 O TYR A 52 -3.038 3.627 -8.496 1.00 0.62 O ATOM 772 CB TYR A 52 -1.821 0.745 -9.684 1.00 0.87 C ATOM 773 CG TYR A 52 -0.781 1.733 -10.172 1.00 0.93 C ATOM 774 CD1 TYR A 52 0.435 1.871 -9.480 1.00 1.06 C ATOM 775 CD2 TYR A 52 -1.022 2.518 -11.314 1.00 1.09 C ATOM 776 CE1 TYR A 52 1.471 2.648 -10.025 1.00 1.18 C ATOM 777 CE2 TYR A 52 -0.005 3.341 -11.825 1.00 1.31 C ATOM 778 CZ TYR A 52 1.263 3.346 -11.224 1.00 1.33 C ATOM 779 OH TYR A 52 2.281 4.013 -11.839 1.00 1.74 O ATOM 0 H TYR A 52 -3.585 -0.588 -8.630 1.00 0.85 H new ATOM 0 HA TYR A 52 -2.016 1.503 -7.698 1.00 0.77 H new ATOM 0 HB2 TYR A 52 -1.320 -0.167 -9.360 1.00 0.87 H new ATOM 0 HB3 TYR A 52 -2.471 0.473 -10.515 1.00 0.87 H new ATOM 0 HD1 TYR A 52 0.573 1.379 -8.528 1.00 1.06 H new ATOM 0 HD2 TYR A 52 -1.987 2.488 -11.797 1.00 1.09 H new ATOM 0 HE1 TYR A 52 2.425 2.708 -9.522 1.00 1.18 H new ATOM 0 HE2 TYR A 52 -0.199 3.970 -12.681 1.00 1.31 H new ATOM 0 HH TYR A 52 1.948 4.436 -12.658 1.00 1.74 H new ATOM 789 N ARG A 53 -4.373 2.437 -9.862 1.00 0.79 N ATOM 790 CA ARG A 53 -5.036 3.630 -10.357 1.00 0.81 C ATOM 791 C ARG A 53 -5.686 4.393 -9.206 1.00 0.73 C ATOM 792 O ARG A 53 -5.575 5.616 -9.170 1.00 0.73 O ATOM 793 CB ARG A 53 -6.047 3.343 -11.473 1.00 1.05 C ATOM 794 CG ARG A 53 -6.177 4.621 -12.317 1.00 1.74 C ATOM 795 CD ARG A 53 -7.492 4.697 -13.092 1.00 2.55 C ATOM 796 NE ARG A 53 -7.736 3.507 -13.920 1.00 2.96 N ATOM 797 CZ ARG A 53 -7.336 3.364 -15.193 1.00 4.05 C ATOM 798 NH1 ARG A 53 -6.479 4.228 -15.742 1.00 5.05 N ATOM 799 NH2 ARG A 53 -7.812 2.359 -15.924 1.00 4.89 N ATOM 0 H ARG A 53 -4.710 1.557 -10.253 1.00 0.79 H new ATOM 0 HA ARG A 53 -4.265 4.255 -10.807 1.00 0.81 H new ATOM 0 HB2 ARG A 53 -5.712 2.509 -12.089 1.00 1.05 H new ATOM 0 HB3 ARG A 53 -7.012 3.061 -11.053 1.00 1.05 H new ATOM 0 HG2 ARG A 53 -6.096 5.490 -11.664 1.00 1.74 H new ATOM 0 HG3 ARG A 53 -5.345 4.672 -13.019 1.00 1.74 H new ATOM 0 HD2 ARG A 53 -8.316 4.820 -12.389 1.00 2.55 H new ATOM 0 HD3 ARG A 53 -7.482 5.581 -13.729 1.00 2.55 H new ATOM 0 HE ARG A 53 -8.247 2.733 -13.496 1.00 2.96 H new ATOM 0 HH11 ARG A 53 -6.120 5.009 -15.193 1.00 5.05 H new ATOM 0 HH12 ARG A 53 -6.183 4.107 -16.711 1.00 5.05 H new ATOM 0 HH21 ARG A 53 -8.477 1.702 -15.516 1.00 4.89 H new ATOM 0 HH22 ARG A 53 -7.511 2.246 -16.892 1.00 4.89 H new ATOM 813 N ASP A 54 -6.338 3.705 -8.260 1.00 0.74 N ATOM 814 CA ASP A 54 -6.902 4.404 -7.114 1.00 0.74 C ATOM 815 C ASP A 54 -5.833 5.195 -6.393 1.00 0.59 C ATOM 816 O ASP A 54 -6.000 6.399 -6.197 1.00 0.63 O ATOM 817 CB ASP A 54 -7.611 3.482 -6.109 1.00 0.90 C ATOM 818 CG ASP A 54 -9.110 3.423 -6.271 1.00 1.39 C ATOM 819 OD1 ASP A 54 -9.652 4.100 -7.167 1.00 2.02 O ATOM 820 OD2 ASP A 54 -9.748 2.730 -5.458 1.00 2.36 O ATOM 0 H ASP A 54 -6.482 2.695 -8.268 1.00 0.74 H new ATOM 0 HA ASP A 54 -7.660 5.071 -7.525 1.00 0.74 H new ATOM 0 HB2 ASP A 54 -7.206 2.475 -6.210 1.00 0.90 H new ATOM 0 HB3 ASP A 54 -7.379 3.819 -5.099 1.00 0.90 H new ATOM 825 N CYS A 55 -4.755 4.525 -5.986 1.00 0.47 N ATOM 826 CA CYS A 55 -3.708 5.199 -5.241 1.00 0.39 C ATOM 827 C CYS A 55 -3.165 6.379 -6.027 1.00 0.42 C ATOM 828 O CYS A 55 -3.152 7.496 -5.526 1.00 0.49 O ATOM 829 CB CYS A 55 -2.592 4.230 -4.896 1.00 0.37 C ATOM 830 SG CYS A 55 -1.253 5.029 -3.999 1.00 0.57 S ATOM 0 H CYS A 55 -4.591 3.533 -6.159 1.00 0.47 H new ATOM 0 HA CYS A 55 -4.137 5.575 -4.312 1.00 0.39 H new ATOM 0 HB2 CYS A 55 -2.994 3.414 -4.295 1.00 0.37 H new ATOM 0 HB3 CYS A 55 -2.201 3.788 -5.812 1.00 0.37 H new ATOM 835 N PHE A 56 -2.746 6.134 -7.270 1.00 0.50 N ATOM 836 CA PHE A 56 -2.268 7.150 -8.198 1.00 0.54 C ATOM 837 C PHE A 56 -3.222 8.331 -8.164 1.00 0.63 C ATOM 838 O PHE A 56 -2.817 9.449 -7.892 1.00 0.69 O ATOM 839 CB PHE A 56 -2.147 6.550 -9.610 1.00 0.61 C ATOM 840 CG PHE A 56 -1.365 7.403 -10.591 1.00 0.74 C ATOM 841 CD1 PHE A 56 -1.951 8.555 -11.150 1.00 1.18 C ATOM 842 CD2 PHE A 56 -0.033 7.076 -10.907 1.00 0.79 C ATOM 843 CE1 PHE A 56 -1.191 9.404 -11.971 1.00 1.40 C ATOM 844 CE2 PHE A 56 0.724 7.924 -11.734 1.00 0.92 C ATOM 845 CZ PHE A 56 0.151 9.098 -12.249 1.00 1.16 C ATOM 0 H PHE A 56 -2.731 5.194 -7.666 1.00 0.50 H new ATOM 0 HA PHE A 56 -1.277 7.499 -7.907 1.00 0.54 H new ATOM 0 HB2 PHE A 56 -1.669 5.573 -9.536 1.00 0.61 H new ATOM 0 HB3 PHE A 56 -3.148 6.386 -10.008 1.00 0.61 H new ATOM 0 HD1 PHE A 56 -2.986 8.786 -10.947 1.00 1.18 H new ATOM 0 HD2 PHE A 56 0.408 6.172 -10.513 1.00 0.79 H new ATOM 0 HE1 PHE A 56 -1.639 10.293 -12.389 1.00 1.40 H new ATOM 0 HE2 PHE A 56 1.747 7.672 -11.973 1.00 0.92 H new ATOM 0 HZ PHE A 56 0.742 9.765 -12.859 1.00 1.16 H new ATOM 855 N ASN A 57 -4.504 8.099 -8.402 1.00 0.72 N ATOM 856 CA ASN A 57 -5.441 9.197 -8.541 1.00 0.87 C ATOM 857 C ASN A 57 -5.641 9.922 -7.218 1.00 0.93 C ATOM 858 O ASN A 57 -5.851 11.132 -7.187 1.00 1.07 O ATOM 859 CB ASN A 57 -6.771 8.696 -9.117 1.00 1.09 C ATOM 860 CG ASN A 57 -6.639 8.253 -10.571 1.00 1.47 C ATOM 861 OD1 ASN A 57 -5.556 8.264 -11.151 1.00 2.71 O ATOM 862 ND2 ASN A 57 -7.734 7.870 -11.208 1.00 2.00 N ATOM 0 H ASN A 57 -4.914 7.170 -8.502 1.00 0.72 H new ATOM 0 HA ASN A 57 -5.022 9.919 -9.242 1.00 0.87 H new ATOM 0 HB2 ASN A 57 -7.134 7.862 -8.516 1.00 1.09 H new ATOM 0 HB3 ASN A 57 -7.517 9.488 -9.046 1.00 1.09 H new ATOM 0 HD21 ASN A 57 -7.681 7.582 -12.185 1.00 2.00 H new ATOM 0 HD22 ASN A 57 -8.631 7.863 -10.722 1.00 2.00 H new ATOM 869 N ALA A 58 -5.614 9.192 -6.109 1.00 0.89 N ATOM 870 CA ALA A 58 -5.822 9.762 -4.791 1.00 1.03 C ATOM 871 C ALA A 58 -4.561 10.418 -4.228 1.00 1.10 C ATOM 872 O ALA A 58 -4.655 11.147 -3.242 1.00 1.46 O ATOM 873 CB ALA A 58 -6.303 8.661 -3.858 1.00 1.01 C ATOM 0 H ALA A 58 -5.447 8.186 -6.103 1.00 0.89 H new ATOM 0 HA ALA A 58 -6.570 10.551 -4.875 1.00 1.03 H new ATOM 0 HB1 ALA A 58 -6.464 9.073 -2.862 1.00 1.01 H new ATOM 0 HB2 ALA A 58 -7.238 8.247 -4.235 1.00 1.01 H new ATOM 0 HB3 ALA A 58 -5.552 7.873 -3.807 1.00 1.01 H new ATOM 879 N CYS A 59 -3.389 10.117 -4.787 1.00 0.89 N ATOM 880 CA CYS A 59 -2.103 10.599 -4.296 1.00 0.99 C ATOM 881 C CYS A 59 -1.529 11.688 -5.192 1.00 0.84 C ATOM 882 O CYS A 59 -0.876 12.617 -4.709 1.00 1.05 O ATOM 883 CB CYS A 59 -1.081 9.456 -4.261 1.00 1.44 C ATOM 884 SG CYS A 59 -1.042 8.392 -2.797 1.00 2.14 S ATOM 0 H CYS A 59 -3.308 9.520 -5.610 1.00 0.89 H new ATOM 0 HA CYS A 59 -2.282 10.998 -3.298 1.00 0.99 H new ATOM 0 HB2 CYS A 59 -1.260 8.822 -5.129 1.00 1.44 H new ATOM 0 HB3 CYS A 59 -0.089 9.892 -4.383 1.00 1.44 H new ATOM 889 N ILE A 60 -1.672 11.513 -6.501 1.00 0.79 N ATOM 890 CA ILE A 60 -0.973 12.245 -7.532 1.00 0.97 C ATOM 891 C ILE A 60 -1.996 13.175 -8.188 1.00 1.18 C ATOM 892 O ILE A 60 -3.194 12.819 -8.193 1.00 2.13 O ATOM 893 CB ILE A 60 -0.338 11.230 -8.514 1.00 1.02 C ATOM 894 CG1 ILE A 60 0.453 10.110 -7.810 1.00 0.97 C ATOM 895 CG2 ILE A 60 0.559 11.932 -9.539 1.00 1.34 C ATOM 896 CD1 ILE A 60 1.569 10.598 -6.884 1.00 1.16 C ATOM 0 H ILE A 60 -2.314 10.819 -6.884 1.00 0.79 H new ATOM 0 HA ILE A 60 -0.156 12.855 -7.148 1.00 0.97 H new ATOM 0 HB ILE A 60 -1.176 10.759 -9.028 1.00 1.02 H new ATOM 0 HG12 ILE A 60 -0.242 9.503 -7.230 1.00 0.97 H new ATOM 0 HG13 ILE A 60 0.888 9.459 -8.569 1.00 0.97 H new ATOM 0 HG21 ILE A 60 0.989 11.192 -10.213 1.00 1.34 H new ATOM 0 HG22 ILE A 60 -0.033 12.645 -10.113 1.00 1.34 H new ATOM 0 HG23 ILE A 60 1.360 12.460 -9.021 1.00 1.34 H new ATOM 0 HD11 ILE A 60 2.069 9.741 -6.434 1.00 1.16 H new ATOM 0 HD12 ILE A 60 2.291 11.179 -7.459 1.00 1.16 H new ATOM 0 HD13 ILE A 60 1.143 11.223 -6.099 1.00 1.16 H new TER 908 ILE A 60