USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=12 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 -101:sc= 1.22 USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= 0.956 USER MOD Set 2.1: A 1 TYR OH : rot 173:sc= 0.761 USER MOD Set 2.2: A 2 ASN : amide:sc= 0.796 K(o=1.6,f=-3.5!) USER MOD Single : A 1 TYR N :NH3+ -107:sc= 0.118 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 150:sc= 1.16 (180deg=0.952) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0885 USER MOD Single : A 18 ASN : amide:sc= -0.0889 X(o=-0.089,f=-0.075) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.933 K(o=0.93,f=-16!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -112:sc= 1.96 USER MOD Single : A 43 HIS : no HD1:sc= -0.402 K(o=-0.4,f=-1.2) USER MOD Single : A 49 TYR OH : rot 150:sc=-0.00895 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0104 USER MOD Single : A 51 SER OG : rot -80:sc= 2.07 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0.944 K(o=0.94,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.286 14.173 9.620 1.00 7.12 N ATOM 2 CA TYR A 1 -2.050 14.235 8.830 1.00 7.09 C ATOM 3 C TYR A 1 -1.570 12.803 8.566 1.00 6.23 C ATOM 4 O TYR A 1 -1.928 11.890 9.302 1.00 5.56 O ATOM 5 CB TYR A 1 -0.992 15.097 9.535 1.00 8.08 C ATOM 6 CG TYR A 1 0.420 14.895 9.023 1.00 8.23 C ATOM 7 CD1 TYR A 1 0.734 15.209 7.686 1.00 8.19 C ATOM 8 CD2 TYR A 1 1.291 14.078 9.766 1.00 8.61 C ATOM 9 CE1 TYR A 1 1.828 14.589 7.058 1.00 8.38 C ATOM 10 CE2 TYR A 1 2.419 13.519 9.153 1.00 8.83 C ATOM 11 CZ TYR A 1 2.684 13.758 7.798 1.00 8.69 C ATOM 12 OH TYR A 1 3.683 13.044 7.204 1.00 9.15 O ATOM 0 H1 TYR A 1 -4.096 14.421 9.017 1.00 7.12 H new ATOM 0 H2 TYR A 1 -3.413 13.210 9.991 1.00 7.12 H new ATOM 0 H3 TYR A 1 -3.226 14.844 10.412 1.00 7.12 H new ATOM 0 HA TYR A 1 -2.236 14.718 7.871 1.00 7.09 H new ATOM 0 HB2 TYR A 1 -1.261 16.147 9.420 1.00 8.08 H new ATOM 0 HB3 TYR A 1 -1.014 14.877 10.602 1.00 8.08 H new ATOM 0 HD1 TYR A 1 0.135 15.926 7.144 1.00 8.19 H new ATOM 0 HD2 TYR A 1 1.090 13.882 10.809 1.00 8.61 H new ATOM 0 HE1 TYR A 1 2.010 14.752 6.006 1.00 8.38 H new ATOM 0 HE2 TYR A 1 3.090 12.899 9.729 1.00 8.83 H new ATOM 0 HH TYR A 1 4.237 12.621 7.893 1.00 9.15 H new ATOM 22 N ASN A 2 -0.767 12.612 7.522 1.00 6.80 N ATOM 23 CA ASN A 2 -0.283 11.329 7.040 1.00 6.50 C ATOM 24 C ASN A 2 -1.485 10.537 6.548 1.00 4.72 C ATOM 25 O ASN A 2 -1.834 9.489 7.083 1.00 4.73 O ATOM 26 CB ASN A 2 0.589 10.581 8.059 1.00 7.76 C ATOM 27 CG ASN A 2 1.646 9.767 7.319 1.00 8.83 C ATOM 28 OD1 ASN A 2 1.432 8.625 6.947 1.00 8.75 O ATOM 29 ND2 ASN A 2 2.805 10.361 7.065 1.00 10.39 N ATOM 0 H ASN A 2 -0.421 13.392 6.963 1.00 6.80 H new ATOM 0 HA ASN A 2 0.404 11.484 6.208 1.00 6.50 H new ATOM 0 HB2 ASN A 2 1.067 11.290 8.735 1.00 7.76 H new ATOM 0 HB3 ASN A 2 -0.029 9.924 8.671 1.00 7.76 H new ATOM 0 HD21 ASN A 2 3.532 9.862 6.552 1.00 10.39 H new ATOM 0 HD22 ASN A 2 2.969 11.316 7.383 1.00 10.39 H new ATOM 36 N ARG A 3 -2.191 11.134 5.586 1.00 3.77 N ATOM 37 CA ARG A 3 -3.450 10.615 5.074 1.00 2.63 C ATOM 38 C ARG A 3 -3.266 9.195 4.556 1.00 2.36 C ATOM 39 O ARG A 3 -2.160 8.888 4.141 1.00 2.76 O ATOM 40 CB ARG A 3 -3.933 11.552 3.956 1.00 3.34 C ATOM 41 CG ARG A 3 -5.415 11.378 3.621 1.00 4.03 C ATOM 42 CD ARG A 3 -5.715 10.540 2.376 1.00 5.22 C ATOM 43 NE ARG A 3 -7.149 10.216 2.328 1.00 6.44 N ATOM 44 CZ ARG A 3 -7.889 9.988 1.233 1.00 7.99 C ATOM 45 NH1 ARG A 3 -7.402 10.199 0.010 1.00 8.70 N ATOM 46 NH2 ARG A 3 -9.138 9.548 1.375 1.00 9.27 N ATOM 0 H ARG A 3 -1.896 12.002 5.138 1.00 3.77 H new ATOM 0 HA ARG A 3 -4.196 10.577 5.868 1.00 2.63 H new ATOM 0 HB2 ARG A 3 -3.754 12.585 4.254 1.00 3.34 H new ATOM 0 HB3 ARG A 3 -3.341 11.372 3.059 1.00 3.34 H new ATOM 0 HG2 ARG A 3 -5.911 10.918 4.476 1.00 4.03 H new ATOM 0 HG3 ARG A 3 -5.858 12.365 3.489 1.00 4.03 H new ATOM 0 HD2 ARG A 3 -5.426 11.088 1.479 1.00 5.22 H new ATOM 0 HD3 ARG A 3 -5.126 9.623 2.393 1.00 5.22 H new ATOM 0 HE ARG A 3 -7.633 10.159 3.224 1.00 6.44 H new ATOM 0 HH11 ARG A 3 -6.448 10.541 -0.107 1.00 8.70 H new ATOM 0 HH12 ARG A 3 -7.983 10.019 -0.809 1.00 8.70 H new ATOM 0 HH21 ARG A 3 -9.520 9.389 2.307 1.00 9.27 H new ATOM 0 HH22 ARG A 3 -9.713 9.370 0.551 1.00 9.27 H new ATOM 60 N LEU A 4 -4.321 8.374 4.464 1.00 2.14 N ATOM 61 CA LEU A 4 -4.288 6.990 3.957 1.00 1.98 C ATOM 62 C LEU A 4 -3.852 6.825 2.479 1.00 1.81 C ATOM 63 O LEU A 4 -4.223 5.860 1.814 1.00 2.59 O ATOM 64 CB LEU A 4 -5.644 6.289 4.216 1.00 2.41 C ATOM 65 CG LEU A 4 -5.894 5.756 5.637 1.00 2.73 C ATOM 66 CD1 LEU A 4 -7.179 4.907 5.625 1.00 3.07 C ATOM 67 CD2 LEU A 4 -4.699 4.953 6.164 1.00 2.72 C ATOM 0 H LEU A 4 -5.256 8.663 4.750 1.00 2.14 H new ATOM 0 HA LEU A 4 -3.496 6.503 4.525 1.00 1.98 H new ATOM 0 HB2 LEU A 4 -6.441 6.992 3.973 1.00 2.41 H new ATOM 0 HB3 LEU A 4 -5.732 5.454 3.521 1.00 2.41 H new ATOM 0 HG LEU A 4 -6.019 6.599 6.317 1.00 2.73 H new ATOM 0 HD11 LEU A 4 -7.370 4.522 6.627 1.00 3.07 H new ATOM 0 HD12 LEU A 4 -8.020 5.524 5.307 1.00 3.07 H new ATOM 0 HD13 LEU A 4 -7.058 4.074 4.933 1.00 3.07 H new ATOM 0 HD21 LEU A 4 -4.917 4.595 7.170 1.00 2.72 H new ATOM 0 HD22 LEU A 4 -4.514 4.102 5.508 1.00 2.72 H new ATOM 0 HD23 LEU A 4 -3.815 5.590 6.189 1.00 2.72 H new ATOM 79 N CYS A 5 -3.100 7.769 1.927 1.00 1.56 N ATOM 80 CA CYS A 5 -2.212 7.606 0.790 1.00 1.29 C ATOM 81 C CYS A 5 -0.830 7.145 1.274 1.00 0.94 C ATOM 82 O CYS A 5 -0.012 6.651 0.503 1.00 0.84 O ATOM 83 CB CYS A 5 -2.095 8.979 0.145 1.00 1.54 C ATOM 84 SG CYS A 5 -0.681 9.115 -0.954 1.00 1.59 S ATOM 0 H CYS A 5 -3.096 8.724 2.285 1.00 1.56 H new ATOM 0 HA CYS A 5 -2.592 6.863 0.089 1.00 1.29 H new ATOM 0 HB2 CYS A 5 -3.006 9.191 -0.415 1.00 1.54 H new ATOM 0 HB3 CYS A 5 -2.017 9.736 0.925 1.00 1.54 H new ATOM 89 N ILE A 6 -0.562 7.354 2.558 1.00 1.21 N ATOM 90 CA ILE A 6 0.696 7.280 3.257 1.00 1.42 C ATOM 91 C ILE A 6 0.418 6.395 4.476 1.00 1.72 C ATOM 92 O ILE A 6 -0.575 6.617 5.164 1.00 2.07 O ATOM 93 CB ILE A 6 1.074 8.713 3.693 1.00 1.62 C ATOM 94 CG1 ILE A 6 0.736 9.768 2.621 1.00 1.81 C ATOM 95 CG2 ILE A 6 2.568 8.737 4.029 1.00 1.97 C ATOM 96 CD1 ILE A 6 1.024 11.204 3.062 1.00 2.18 C ATOM 0 H ILE A 6 -1.314 7.608 3.198 1.00 1.21 H new ATOM 0 HA ILE A 6 1.513 6.875 2.659 1.00 1.42 H new ATOM 0 HB ILE A 6 0.482 8.976 4.570 1.00 1.62 H new ATOM 0 HG12 ILE A 6 1.308 9.553 1.718 1.00 1.81 H new ATOM 0 HG13 ILE A 6 -0.318 9.682 2.359 1.00 1.81 H new ATOM 0 HG21 ILE A 6 2.855 9.742 4.340 1.00 1.97 H new ATOM 0 HG22 ILE A 6 2.770 8.035 4.838 1.00 1.97 H new ATOM 0 HG23 ILE A 6 3.144 8.451 3.149 1.00 1.97 H new ATOM 0 HD11 ILE A 6 0.762 11.891 2.257 1.00 2.18 H new ATOM 0 HD12 ILE A 6 0.432 11.439 3.947 1.00 2.18 H new ATOM 0 HD13 ILE A 6 2.083 11.307 3.297 1.00 2.18 H new ATOM 108 N LYS A 7 1.198 5.336 4.693 1.00 2.09 N ATOM 109 CA LYS A 7 1.148 4.588 5.937 1.00 2.62 C ATOM 110 C LYS A 7 2.132 5.258 6.898 1.00 2.52 C ATOM 111 O LYS A 7 3.340 5.093 6.692 1.00 2.09 O ATOM 112 CB LYS A 7 1.504 3.104 5.714 1.00 3.31 C ATOM 113 CG LYS A 7 1.514 2.374 7.089 1.00 3.90 C ATOM 114 CD LYS A 7 1.492 0.831 7.114 1.00 5.06 C ATOM 115 CE LYS A 7 2.879 0.168 7.256 1.00 4.43 C ATOM 116 NZ LYS A 7 3.314 0.051 8.667 1.00 5.73 N ATOM 0 H LYS A 7 1.873 4.980 4.016 1.00 2.09 H new ATOM 0 HA LYS A 7 0.140 4.598 6.351 1.00 2.62 H new ATOM 0 HB2 LYS A 7 0.779 2.639 5.046 1.00 3.31 H new ATOM 0 HB3 LYS A 7 2.479 3.018 5.235 1.00 3.31 H new ATOM 0 HG2 LYS A 7 2.403 2.700 7.629 1.00 3.90 H new ATOM 0 HG3 LYS A 7 0.651 2.725 7.655 1.00 3.90 H new ATOM 0 HD2 LYS A 7 0.862 0.504 7.941 1.00 5.06 H new ATOM 0 HD3 LYS A 7 1.026 0.473 6.196 1.00 5.06 H new ATOM 0 HE2 LYS A 7 2.851 -0.824 6.805 1.00 4.43 H new ATOM 0 HE3 LYS A 7 3.614 0.750 6.700 1.00 4.43 H new ATOM 0 HZ1 LYS A 7 3.925 -0.784 8.774 1.00 5.73 H new ATOM 0 HZ2 LYS A 7 3.843 0.904 8.939 1.00 5.73 H new ATOM 0 HZ3 LYS A 7 2.480 -0.050 9.280 1.00 5.73 H new ATOM 130 N PRO A 8 1.690 5.946 7.959 1.00 3.60 N ATOM 131 CA PRO A 8 2.606 6.306 9.023 1.00 4.02 C ATOM 132 C PRO A 8 3.008 5.003 9.716 1.00 3.88 C ATOM 133 O PRO A 8 2.241 4.042 9.664 1.00 4.95 O ATOM 134 CB PRO A 8 1.825 7.235 9.950 1.00 5.63 C ATOM 135 CG PRO A 8 0.361 6.843 9.734 1.00 6.23 C ATOM 136 CD PRO A 8 0.308 6.197 8.347 1.00 4.94 C ATOM 0 HA PRO A 8 3.511 6.812 8.688 1.00 4.02 H new ATOM 0 HB2 PRO A 8 2.123 7.102 10.990 1.00 5.63 H new ATOM 0 HB3 PRO A 8 1.997 8.282 9.701 1.00 5.63 H new ATOM 0 HG2 PRO A 8 0.024 6.148 10.503 1.00 6.23 H new ATOM 0 HG3 PRO A 8 -0.290 7.716 9.785 1.00 6.23 H new ATOM 0 HD2 PRO A 8 -0.263 5.269 8.372 1.00 4.94 H new ATOM 0 HD3 PRO A 8 -0.184 6.855 7.630 1.00 4.94 H new ATOM 144 N ARG A 9 4.186 4.975 10.350 1.00 3.43 N ATOM 145 CA ARG A 9 4.772 3.869 11.117 1.00 3.85 C ATOM 146 C ARG A 9 5.819 3.095 10.297 1.00 2.81 C ATOM 147 O ARG A 9 6.395 2.133 10.805 1.00 3.76 O ATOM 148 CB ARG A 9 3.665 2.959 11.700 1.00 5.35 C ATOM 149 CG ARG A 9 4.022 1.911 12.752 1.00 6.95 C ATOM 150 CD ARG A 9 4.675 2.483 14.015 1.00 7.95 C ATOM 151 NE ARG A 9 6.132 2.591 13.891 1.00 8.06 N ATOM 152 CZ ARG A 9 6.974 1.550 13.812 1.00 8.97 C ATOM 153 NH1 ARG A 9 6.515 0.297 13.833 1.00 9.80 N ATOM 154 NH2 ARG A 9 8.280 1.769 13.732 1.00 9.51 N ATOM 0 H ARG A 9 4.802 5.788 10.339 1.00 3.43 H new ATOM 0 HA ARG A 9 5.314 4.290 11.964 1.00 3.85 H new ATOM 0 HB2 ARG A 9 2.904 3.609 12.133 1.00 5.35 H new ATOM 0 HB3 ARG A 9 3.200 2.436 10.864 1.00 5.35 H new ATOM 0 HG2 ARG A 9 3.116 1.375 13.036 1.00 6.95 H new ATOM 0 HG3 ARG A 9 4.698 1.181 12.306 1.00 6.95 H new ATOM 0 HD2 ARG A 9 4.257 3.468 14.223 1.00 7.95 H new ATOM 0 HD3 ARG A 9 4.432 1.847 14.866 1.00 7.95 H new ATOM 0 HE ARG A 9 6.535 3.527 13.863 1.00 8.06 H new ATOM 0 HH11 ARG A 9 5.513 0.122 13.910 1.00 9.80 H new ATOM 0 HH12 ARG A 9 7.166 -0.486 13.772 1.00 9.80 H new ATOM 0 HH21 ARG A 9 8.638 2.724 13.731 1.00 9.51 H new ATOM 0 HH22 ARG A 9 8.926 0.982 13.672 1.00 9.51 H new ATOM 168 N ASP A 10 6.096 3.489 9.044 1.00 2.07 N ATOM 169 CA ASP A 10 7.297 3.105 8.297 1.00 2.96 C ATOM 170 C ASP A 10 7.100 1.703 7.733 1.00 2.74 C ATOM 171 O ASP A 10 7.332 0.727 8.449 1.00 3.06 O ATOM 172 CB ASP A 10 8.631 3.306 9.027 1.00 4.45 C ATOM 173 CG ASP A 10 9.736 2.555 8.315 1.00 6.06 C ATOM 174 OD1 ASP A 10 9.799 2.641 7.077 1.00 7.30 O ATOM 175 OD2 ASP A 10 10.545 1.916 9.019 1.00 6.68 O ATOM 0 H ASP A 10 5.474 4.098 8.512 1.00 2.07 H new ATOM 0 HA ASP A 10 7.403 3.810 7.473 1.00 2.96 H new ATOM 0 HB2 ASP A 10 8.873 4.368 9.071 1.00 4.45 H new ATOM 0 HB3 ASP A 10 8.547 2.955 10.056 1.00 4.45 H new ATOM 180 N TRP A 11 6.595 1.592 6.512 1.00 2.90 N ATOM 181 CA TRP A 11 6.337 0.291 5.919 1.00 2.63 C ATOM 182 C TRP A 11 7.637 -0.477 5.671 1.00 2.51 C ATOM 183 O TRP A 11 8.583 0.023 5.066 1.00 3.20 O ATOM 184 CB TRP A 11 5.438 0.400 4.686 1.00 2.87 C ATOM 185 CG TRP A 11 4.651 -0.822 4.322 1.00 2.10 C ATOM 186 CD1 TRP A 11 5.081 -2.085 4.109 1.00 1.70 C ATOM 187 CD2 TRP A 11 3.236 -0.861 4.063 1.00 1.84 C ATOM 188 NE1 TRP A 11 4.026 -2.885 3.716 1.00 1.34 N ATOM 189 CE2 TRP A 11 2.866 -2.153 3.620 1.00 1.25 C ATOM 190 CE3 TRP A 11 2.246 0.118 4.104 1.00 2.29 C ATOM 191 CZ2 TRP A 11 1.573 -2.423 3.167 1.00 1.06 C ATOM 192 CZ3 TRP A 11 0.906 -0.201 3.844 1.00 1.95 C ATOM 193 CH2 TRP A 11 0.580 -1.439 3.295 1.00 1.28 C ATOM 0 H TRP A 11 6.357 2.385 5.916 1.00 2.90 H new ATOM 0 HA TRP A 11 5.773 -0.305 6.637 1.00 2.63 H new ATOM 0 HB2 TRP A 11 4.739 1.221 4.845 1.00 2.87 H new ATOM 0 HB3 TRP A 11 6.060 0.672 3.833 1.00 2.87 H new ATOM 0 HD1 TRP A 11 6.101 -2.420 4.229 1.00 1.70 H new ATOM 0 HE1 TRP A 11 4.098 -3.884 3.523 1.00 1.34 H new ATOM 0 HE3 TRP A 11 2.515 1.137 4.339 1.00 2.29 H new ATOM 0 HZ2 TRP A 11 1.339 -3.379 2.723 1.00 1.06 H new ATOM 0 HZ3 TRP A 11 0.127 0.512 4.069 1.00 1.95 H new ATOM 0 HH2 TRP A 11 -0.430 -1.641 2.970 1.00 1.28 H new ATOM 204 N ILE A 12 7.656 -1.711 6.154 1.00 2.03 N ATOM 205 CA ILE A 12 8.700 -2.693 6.017 1.00 1.98 C ATOM 206 C ILE A 12 8.328 -3.466 4.762 1.00 2.06 C ATOM 207 O ILE A 12 7.714 -4.522 4.841 1.00 2.38 O ATOM 208 CB ILE A 12 8.671 -3.562 7.289 1.00 2.13 C ATOM 209 CG1 ILE A 12 8.897 -2.714 8.551 1.00 2.25 C ATOM 210 CG2 ILE A 12 9.645 -4.744 7.260 1.00 2.26 C ATOM 211 CD1 ILE A 12 10.232 -1.963 8.606 1.00 2.81 C ATOM 0 H ILE A 12 6.871 -2.072 6.696 1.00 2.03 H new ATOM 0 HA ILE A 12 9.710 -2.294 5.920 1.00 1.98 H new ATOM 0 HB ILE A 12 7.670 -3.992 7.318 1.00 2.13 H new ATOM 0 HG12 ILE A 12 8.087 -1.988 8.631 1.00 2.25 H new ATOM 0 HG13 ILE A 12 8.829 -3.365 9.423 1.00 2.25 H new ATOM 0 HG21 ILE A 12 9.564 -5.305 8.191 1.00 2.26 H new ATOM 0 HG22 ILE A 12 9.402 -5.395 6.421 1.00 2.26 H new ATOM 0 HG23 ILE A 12 10.664 -4.373 7.148 1.00 2.26 H new ATOM 0 HD11 ILE A 12 10.292 -1.396 9.535 1.00 2.81 H new ATOM 0 HD12 ILE A 12 11.054 -2.678 8.563 1.00 2.81 H new ATOM 0 HD13 ILE A 12 10.301 -1.280 7.759 1.00 2.81 H new ATOM 223 N ASP A 13 8.580 -2.886 3.593 1.00 2.20 N ATOM 224 CA ASP A 13 8.157 -3.397 2.275 1.00 2.44 C ATOM 225 C ASP A 13 8.836 -4.716 1.836 1.00 2.24 C ATOM 226 O ASP A 13 9.057 -4.952 0.648 1.00 2.75 O ATOM 227 CB ASP A 13 8.298 -2.297 1.202 1.00 3.16 C ATOM 228 CG ASP A 13 9.719 -2.071 0.715 1.00 4.18 C ATOM 229 OD1 ASP A 13 10.659 -2.490 1.421 1.00 4.70 O ATOM 230 OD2 ASP A 13 9.879 -1.438 -0.352 1.00 5.29 O ATOM 0 H ASP A 13 9.104 -2.013 3.525 1.00 2.20 H new ATOM 0 HA ASP A 13 7.106 -3.663 2.385 1.00 2.44 H new ATOM 0 HB2 ASP A 13 7.672 -2.557 0.349 1.00 3.16 H new ATOM 0 HB3 ASP A 13 7.913 -1.361 1.606 1.00 3.16 H new ATOM 235 N GLU A 14 9.127 -5.607 2.781 1.00 1.85 N ATOM 236 CA GLU A 14 9.799 -6.874 2.588 1.00 1.83 C ATOM 237 C GLU A 14 8.775 -7.891 2.077 1.00 1.60 C ATOM 238 O GLU A 14 8.846 -8.345 0.933 1.00 2.24 O ATOM 239 CB GLU A 14 10.416 -7.253 3.948 1.00 1.94 C ATOM 240 CG GLU A 14 10.736 -8.732 4.170 1.00 3.53 C ATOM 241 CD GLU A 14 11.445 -8.896 5.496 1.00 3.87 C ATOM 242 OE1 GLU A 14 12.685 -8.745 5.495 1.00 4.44 O ATOM 243 OE2 GLU A 14 10.746 -9.126 6.502 1.00 4.46 O ATOM 0 H GLU A 14 8.882 -5.447 3.758 1.00 1.85 H new ATOM 0 HA GLU A 14 10.596 -6.836 1.846 1.00 1.83 H new ATOM 0 HB2 GLU A 14 11.337 -6.683 4.074 1.00 1.94 H new ATOM 0 HB3 GLU A 14 9.732 -6.932 4.733 1.00 1.94 H new ATOM 0 HG2 GLU A 14 9.818 -9.320 4.160 1.00 3.53 H new ATOM 0 HG3 GLU A 14 11.363 -9.106 3.361 1.00 3.53 H new ATOM 250 N CYS A 15 7.841 -8.249 2.957 1.00 1.05 N ATOM 251 CA CYS A 15 6.856 -9.314 2.794 1.00 0.84 C ATOM 252 C CYS A 15 6.094 -9.213 1.471 1.00 1.12 C ATOM 253 O CYS A 15 5.845 -8.118 0.958 1.00 1.35 O ATOM 254 CB CYS A 15 5.849 -9.265 3.940 1.00 0.74 C ATOM 255 SG CYS A 15 4.913 -7.739 3.922 1.00 2.87 S ATOM 0 H CYS A 15 7.747 -7.775 3.855 1.00 1.05 H new ATOM 0 HA CYS A 15 7.405 -10.255 2.796 1.00 0.84 H new ATOM 0 HB2 CYS A 15 5.168 -10.112 3.864 1.00 0.74 H new ATOM 0 HB3 CYS A 15 6.373 -9.361 4.891 1.00 0.74 H new ATOM 260 N ASP A 16 5.743 -10.371 0.908 1.00 1.34 N ATOM 261 CA ASP A 16 5.176 -10.525 -0.429 1.00 1.61 C ATOM 262 C ASP A 16 3.789 -11.169 -0.345 1.00 1.58 C ATOM 263 O ASP A 16 3.181 -11.222 0.721 1.00 1.51 O ATOM 264 CB ASP A 16 6.157 -11.369 -1.263 1.00 1.88 C ATOM 265 CG ASP A 16 5.905 -11.355 -2.750 1.00 3.18 C ATOM 266 OD1 ASP A 16 5.201 -10.436 -3.213 1.00 4.01 O ATOM 267 OD2 ASP A 16 6.368 -12.289 -3.432 1.00 4.09 O ATOM 0 H ASP A 16 5.851 -11.262 1.393 1.00 1.34 H new ATOM 0 HA ASP A 16 5.042 -9.556 -0.910 1.00 1.61 H new ATOM 0 HB2 ASP A 16 7.170 -11.010 -1.078 1.00 1.88 H new ATOM 0 HB3 ASP A 16 6.115 -12.400 -0.912 1.00 1.88 H new ATOM 272 N SER A 17 3.266 -11.669 -1.461 1.00 1.80 N ATOM 273 CA SER A 17 2.036 -12.446 -1.467 1.00 1.93 C ATOM 274 C SER A 17 2.188 -13.711 -0.615 1.00 1.89 C ATOM 275 O SER A 17 3.286 -14.091 -0.213 1.00 1.92 O ATOM 276 CB SER A 17 1.599 -12.761 -2.901 1.00 2.28 C ATOM 277 OG SER A 17 2.718 -12.739 -3.779 1.00 2.34 O ATOM 0 H SER A 17 3.684 -11.546 -2.383 1.00 1.80 H new ATOM 0 HA SER A 17 1.244 -11.849 -1.015 1.00 1.93 H new ATOM 0 HB2 SER A 17 1.122 -13.740 -2.935 1.00 2.28 H new ATOM 0 HB3 SER A 17 0.857 -12.033 -3.230 1.00 2.28 H new ATOM 0 HG SER A 17 2.423 -12.944 -4.691 1.00 2.34 H new ATOM 283 N ASN A 18 1.056 -14.325 -0.278 1.00 2.10 N ATOM 284 CA ASN A 18 0.921 -15.443 0.645 1.00 2.27 C ATOM 285 C ASN A 18 1.384 -15.175 2.081 1.00 2.02 C ATOM 286 O ASN A 18 1.111 -15.983 2.967 1.00 2.12 O ATOM 287 CB ASN A 18 1.590 -16.690 0.074 1.00 2.55 C ATOM 288 CG ASN A 18 0.998 -17.936 0.705 1.00 3.24 C ATOM 289 OD1 ASN A 18 1.641 -18.632 1.488 1.00 4.00 O ATOM 290 ND2 ASN A 18 -0.249 -18.232 0.365 1.00 4.10 N ATOM 0 H ASN A 18 0.158 -14.037 -0.666 1.00 2.10 H new ATOM 0 HA ASN A 18 -0.153 -15.605 0.737 1.00 2.27 H new ATOM 0 HB2 ASN A 18 1.455 -16.722 -1.007 1.00 2.55 H new ATOM 0 HB3 ASN A 18 2.663 -16.654 0.260 1.00 2.55 H new ATOM 0 HD21 ASN A 18 -0.702 -19.058 0.756 1.00 4.10 H new ATOM 0 HD22 ASN A 18 -0.755 -17.634 -0.288 1.00 4.10 H new ATOM 297 N GLU A 19 2.052 -14.052 2.355 1.00 1.99 N ATOM 298 CA GLU A 19 2.704 -13.778 3.628 1.00 1.79 C ATOM 299 C GLU A 19 1.687 -13.244 4.654 1.00 2.12 C ATOM 300 O GLU A 19 1.910 -12.232 5.316 1.00 2.96 O ATOM 301 CB GLU A 19 3.887 -12.828 3.357 1.00 1.96 C ATOM 302 CG GLU A 19 5.178 -13.209 4.086 1.00 2.08 C ATOM 303 CD GLU A 19 5.129 -12.929 5.571 1.00 3.56 C ATOM 304 OE1 GLU A 19 4.441 -13.694 6.278 1.00 4.40 O ATOM 305 OE2 GLU A 19 5.827 -11.984 5.990 1.00 4.57 O ATOM 0 H GLU A 19 2.154 -13.294 1.680 1.00 1.99 H new ATOM 0 HA GLU A 19 3.103 -14.687 4.078 1.00 1.79 H new ATOM 0 HB2 GLU A 19 4.082 -12.805 2.285 1.00 1.96 H new ATOM 0 HB3 GLU A 19 3.602 -11.818 3.651 1.00 1.96 H new ATOM 0 HG2 GLU A 19 5.377 -14.269 3.929 1.00 2.08 H new ATOM 0 HG3 GLU A 19 6.011 -12.660 3.647 1.00 2.08 H new ATOM 312 N GLY A 20 0.515 -13.863 4.752 1.00 2.30 N ATOM 313 CA GLY A 20 -0.509 -13.563 5.743 1.00 2.91 C ATOM 314 C GLY A 20 -1.344 -12.320 5.433 1.00 2.68 C ATOM 315 O GLY A 20 -2.568 -12.358 5.538 1.00 3.78 O ATOM 0 H GLY A 20 0.243 -14.615 4.119 1.00 2.30 H new ATOM 0 HA2 GLY A 20 -1.176 -14.421 5.830 1.00 2.91 H new ATOM 0 HA3 GLY A 20 -0.031 -13.431 6.714 1.00 2.91 H new ATOM 319 N GLY A 21 -0.693 -11.202 5.147 1.00 1.84 N ATOM 320 CA GLY A 21 -1.303 -9.887 5.019 1.00 1.79 C ATOM 321 C GLY A 21 -2.260 -9.744 3.833 1.00 2.02 C ATOM 322 O GLY A 21 -2.880 -10.711 3.386 1.00 2.79 O ATOM 0 H GLY A 21 0.315 -11.186 4.992 1.00 1.84 H new ATOM 0 HA2 GLY A 21 -1.846 -9.661 5.937 1.00 1.79 H new ATOM 0 HA3 GLY A 21 -0.513 -9.142 4.924 1.00 1.79 H new ATOM 326 N GLU A 22 -2.373 -8.525 3.305 1.00 1.58 N ATOM 327 CA GLU A 22 -3.099 -8.203 2.086 1.00 1.77 C ATOM 328 C GLU A 22 -2.283 -7.173 1.299 1.00 1.51 C ATOM 329 O GLU A 22 -1.385 -6.540 1.857 1.00 1.32 O ATOM 330 CB GLU A 22 -4.516 -7.740 2.422 1.00 2.10 C ATOM 331 CG GLU A 22 -5.322 -7.493 1.141 1.00 2.27 C ATOM 332 CD GLU A 22 -6.809 -7.397 1.384 1.00 2.99 C ATOM 333 OE1 GLU A 22 -7.322 -8.216 2.176 1.00 3.78 O ATOM 334 OE2 GLU A 22 -7.450 -6.564 0.710 1.00 3.76 O ATOM 0 H GLU A 22 -1.943 -7.706 3.735 1.00 1.58 H new ATOM 0 HA GLU A 22 -3.221 -9.082 1.452 1.00 1.77 H new ATOM 0 HB2 GLU A 22 -5.015 -8.493 3.032 1.00 2.10 H new ATOM 0 HB3 GLU A 22 -4.475 -6.826 3.014 1.00 2.10 H new ATOM 0 HG2 GLU A 22 -4.976 -6.571 0.674 1.00 2.27 H new ATOM 0 HG3 GLU A 22 -5.127 -8.300 0.435 1.00 2.27 H new ATOM 341 N ARG A 23 -2.525 -7.082 -0.011 1.00 1.51 N ATOM 342 CA ARG A 23 -1.696 -6.332 -0.941 1.00 1.22 C ATOM 343 C ARG A 23 -2.368 -4.960 -1.076 1.00 0.89 C ATOM 344 O ARG A 23 -3.586 -4.901 -1.242 1.00 1.00 O ATOM 345 CB ARG A 23 -1.577 -7.116 -2.276 1.00 1.57 C ATOM 346 CG ARG A 23 -0.178 -7.705 -2.596 1.00 2.00 C ATOM 347 CD ARG A 23 0.066 -9.242 -2.610 1.00 3.74 C ATOM 348 NE ARG A 23 0.583 -9.669 -3.920 1.00 3.91 N ATOM 349 CZ ARG A 23 1.880 -9.726 -4.252 1.00 4.54 C ATOM 350 NH1 ARG A 23 2.785 -9.289 -3.381 1.00 5.47 N ATOM 351 NH2 ARG A 23 2.259 -10.225 -5.422 1.00 5.13 N ATOM 0 H ARG A 23 -3.320 -7.539 -0.458 1.00 1.51 H new ATOM 0 HA ARG A 23 -0.670 -6.193 -0.601 1.00 1.22 H new ATOM 0 HB2 ARG A 23 -2.298 -7.933 -2.260 1.00 1.57 H new ATOM 0 HB3 ARG A 23 -1.865 -6.452 -3.091 1.00 1.57 H new ATOM 0 HG2 ARG A 23 0.109 -7.328 -3.578 1.00 2.00 H new ATOM 0 HG3 ARG A 23 0.519 -7.279 -1.875 1.00 2.00 H new ATOM 0 HD2 ARG A 23 0.775 -9.511 -1.827 1.00 3.74 H new ATOM 0 HD3 ARG A 23 -0.864 -9.766 -2.391 1.00 3.74 H new ATOM 0 HE ARG A 23 -0.097 -9.942 -4.629 1.00 3.91 H new ATOM 0 HH11 ARG A 23 2.487 -8.919 -2.479 1.00 5.47 H new ATOM 0 HH12 ARG A 23 3.777 -9.324 -3.615 1.00 5.47 H new ATOM 0 HH21 ARG A 23 1.560 -10.570 -6.080 1.00 5.13 H new ATOM 0 HH22 ARG A 23 3.249 -10.263 -5.663 1.00 5.13 H new ATOM 365 N ALA A 24 -1.613 -3.865 -0.973 1.00 0.76 N ATOM 366 CA ALA A 24 -2.142 -2.503 -1.044 1.00 0.63 C ATOM 367 C ALA A 24 -1.134 -1.618 -1.768 1.00 0.62 C ATOM 368 O ALA A 24 -0.005 -2.042 -2.013 1.00 0.89 O ATOM 369 CB ALA A 24 -2.438 -1.942 0.357 1.00 0.88 C ATOM 0 H ALA A 24 -0.603 -3.900 -0.836 1.00 0.76 H new ATOM 0 HA ALA A 24 -3.083 -2.519 -1.593 1.00 0.63 H new ATOM 0 HB1 ALA A 24 -2.830 -0.929 0.268 1.00 0.88 H new ATOM 0 HB2 ALA A 24 -3.175 -2.573 0.854 1.00 0.88 H new ATOM 0 HB3 ALA A 24 -1.520 -1.926 0.944 1.00 0.88 H new ATOM 375 N TYR A 25 -1.552 -0.398 -2.104 1.00 0.53 N ATOM 376 CA TYR A 25 -0.773 0.565 -2.862 1.00 0.58 C ATOM 377 C TYR A 25 -0.826 1.901 -2.120 1.00 0.50 C ATOM 378 O TYR A 25 -1.914 2.413 -1.864 1.00 0.47 O ATOM 379 CB TYR A 25 -1.384 0.667 -4.265 1.00 0.66 C ATOM 380 CG TYR A 25 -1.280 -0.622 -5.065 1.00 0.78 C ATOM 381 CD1 TYR A 25 -2.175 -1.682 -4.828 1.00 0.90 C ATOM 382 CD2 TYR A 25 -0.279 -0.772 -6.038 1.00 0.80 C ATOM 383 CE1 TYR A 25 -2.049 -2.891 -5.534 1.00 1.05 C ATOM 384 CE2 TYR A 25 -0.198 -1.956 -6.792 1.00 0.90 C ATOM 385 CZ TYR A 25 -1.042 -3.037 -6.500 1.00 1.07 C ATOM 386 OH TYR A 25 -0.945 -4.191 -7.215 1.00 1.29 O ATOM 0 H TYR A 25 -2.474 -0.047 -1.845 1.00 0.53 H new ATOM 0 HA TYR A 25 0.271 0.267 -2.961 1.00 0.58 H new ATOM 0 HB2 TYR A 25 -2.434 0.947 -4.176 1.00 0.66 H new ATOM 0 HB3 TYR A 25 -0.886 1.467 -4.813 1.00 0.66 H new ATOM 0 HD1 TYR A 25 -2.963 -1.566 -4.099 1.00 0.90 H new ATOM 0 HD2 TYR A 25 0.431 0.024 -6.208 1.00 0.80 H new ATOM 0 HE1 TYR A 25 -2.727 -3.707 -5.333 1.00 1.05 H new ATOM 0 HE2 TYR A 25 0.516 -2.033 -7.598 1.00 0.90 H new ATOM 0 HH TYR A 25 -0.194 -4.125 -7.842 1.00 1.29 H new ATOM 396 N PHE A 26 0.335 2.443 -1.748 1.00 0.68 N ATOM 397 CA PHE A 26 0.495 3.720 -1.048 1.00 0.64 C ATOM 398 C PHE A 26 1.594 4.485 -1.775 1.00 0.74 C ATOM 399 O PHE A 26 2.166 3.977 -2.734 1.00 0.94 O ATOM 400 CB PHE A 26 0.835 3.535 0.442 1.00 0.96 C ATOM 401 CG PHE A 26 -0.308 3.066 1.319 1.00 1.12 C ATOM 402 CD1 PHE A 26 -0.850 1.782 1.166 1.00 1.44 C ATOM 403 CD2 PHE A 26 -0.698 3.850 2.416 1.00 1.66 C ATOM 404 CE1 PHE A 26 -1.619 1.225 2.192 1.00 1.53 C ATOM 405 CE2 PHE A 26 -1.487 3.307 3.438 1.00 1.81 C ATOM 406 CZ PHE A 26 -1.869 1.963 3.356 1.00 1.42 C ATOM 0 H PHE A 26 1.227 1.985 -1.934 1.00 0.68 H new ATOM 0 HA PHE A 26 -0.445 4.272 -1.063 1.00 0.64 H new ATOM 0 HB2 PHE A 26 1.651 2.817 0.524 1.00 0.96 H new ATOM 0 HB3 PHE A 26 1.204 4.483 0.833 1.00 0.96 H new ATOM 0 HD1 PHE A 26 -0.674 1.225 0.258 1.00 1.44 H new ATOM 0 HD2 PHE A 26 -0.387 4.883 2.473 1.00 1.66 H new ATOM 0 HE1 PHE A 26 -2.020 0.228 2.087 1.00 1.53 H new ATOM 0 HE2 PHE A 26 -1.795 3.915 4.275 1.00 1.81 H new ATOM 0 HZ PHE A 26 -2.359 1.492 4.195 1.00 1.42 H new ATOM 416 N ARG A 27 1.864 5.728 -1.396 1.00 0.78 N ATOM 417 CA ARG A 27 2.647 6.609 -2.243 1.00 0.79 C ATOM 418 C ARG A 27 4.121 6.210 -2.341 1.00 1.18 C ATOM 419 O ARG A 27 4.709 5.789 -1.344 1.00 1.87 O ATOM 420 CB ARG A 27 2.534 8.051 -1.752 1.00 1.30 C ATOM 421 CG ARG A 27 2.102 8.951 -2.915 1.00 1.54 C ATOM 422 CD ARG A 27 2.536 10.380 -2.618 1.00 1.97 C ATOM 423 NE ARG A 27 3.980 10.481 -2.854 1.00 2.68 N ATOM 424 CZ ARG A 27 4.607 11.621 -3.140 1.00 3.27 C ATOM 425 NH1 ARG A 27 4.233 12.745 -2.538 1.00 3.45 N ATOM 426 NH2 ARG A 27 5.571 11.599 -4.057 1.00 4.60 N ATOM 0 H ARG A 27 1.555 6.142 -0.517 1.00 0.78 H new ATOM 0 HA ARG A 27 2.230 6.518 -3.246 1.00 0.79 H new ATOM 0 HB2 ARG A 27 1.810 8.115 -0.940 1.00 1.30 H new ATOM 0 HB3 ARG A 27 3.491 8.387 -1.353 1.00 1.30 H new ATOM 0 HG2 ARG A 27 2.552 8.606 -3.846 1.00 1.54 H new ATOM 0 HG3 ARG A 27 1.021 8.905 -3.047 1.00 1.54 H new ATOM 0 HD2 ARG A 27 1.997 11.081 -3.256 1.00 1.97 H new ATOM 0 HD3 ARG A 27 2.301 10.642 -1.586 1.00 1.97 H new ATOM 0 HE ARG A 27 4.537 9.628 -2.796 1.00 2.68 H new ATOM 0 HH11 ARG A 27 3.470 12.732 -1.861 1.00 3.45 H new ATOM 0 HH12 ARG A 27 4.709 13.621 -2.753 1.00 3.45 H new ATOM 0 HH21 ARG A 27 5.813 10.724 -4.521 1.00 4.60 H new ATOM 0 HH22 ARG A 27 6.068 12.457 -4.296 1.00 4.60 H new ATOM 440 N ASN A 28 4.739 6.450 -3.503 1.00 1.37 N ATOM 441 CA ASN A 28 6.191 6.469 -3.647 1.00 1.93 C ATOM 442 C ASN A 28 6.657 7.914 -3.519 1.00 1.63 C ATOM 443 O ASN A 28 5.910 8.846 -3.833 1.00 1.52 O ATOM 444 CB ASN A 28 6.668 5.804 -4.952 1.00 2.79 C ATOM 445 CG ASN A 28 6.540 6.614 -6.247 1.00 3.00 C ATOM 446 OD1 ASN A 28 6.710 7.830 -6.285 1.00 3.00 O ATOM 447 ND2 ASN A 28 6.275 5.942 -7.357 1.00 3.88 N ATOM 0 H ASN A 28 4.239 6.637 -4.372 1.00 1.37 H new ATOM 0 HA ASN A 28 6.643 5.870 -2.856 1.00 1.93 H new ATOM 0 HB2 ASN A 28 7.716 5.532 -4.827 1.00 2.79 H new ATOM 0 HB3 ASN A 28 6.111 4.876 -5.079 1.00 2.79 H new ATOM 0 HD21 ASN A 28 6.211 6.434 -8.248 1.00 3.88 H new ATOM 0 HD22 ASN A 28 6.135 4.932 -7.321 1.00 3.88 H new ATOM 454 N GLY A 29 7.884 8.131 -3.064 1.00 1.99 N ATOM 455 CA GLY A 29 8.436 9.462 -2.884 1.00 2.13 C ATOM 456 C GLY A 29 9.234 9.890 -4.113 1.00 1.98 C ATOM 457 O GLY A 29 10.271 10.534 -3.960 1.00 2.51 O ATOM 0 H GLY A 29 8.527 7.381 -2.808 1.00 1.99 H new ATOM 0 HA2 GLY A 29 7.630 10.173 -2.703 1.00 2.13 H new ATOM 0 HA3 GLY A 29 9.079 9.478 -2.004 1.00 2.13 H new ATOM 461 N LYS A 30 8.784 9.521 -5.317 1.00 1.69 N ATOM 462 CA LYS A 30 9.457 9.784 -6.572 1.00 1.92 C ATOM 463 C LYS A 30 8.518 10.601 -7.463 1.00 1.62 C ATOM 464 O LYS A 30 8.821 11.753 -7.777 1.00 2.04 O ATOM 465 CB LYS A 30 9.889 8.433 -7.165 1.00 2.48 C ATOM 466 CG LYS A 30 10.460 8.566 -8.578 1.00 3.96 C ATOM 467 CD LYS A 30 11.802 7.834 -8.727 1.00 4.52 C ATOM 468 CE LYS A 30 11.737 6.309 -8.544 1.00 4.87 C ATOM 469 NZ LYS A 30 11.067 5.617 -9.664 1.00 5.81 N ATOM 0 H LYS A 30 7.908 9.013 -5.437 1.00 1.69 H new ATOM 0 HA LYS A 30 10.361 10.381 -6.457 1.00 1.92 H new ATOM 0 HB2 LYS A 30 10.637 7.978 -6.516 1.00 2.48 H new ATOM 0 HB3 LYS A 30 9.033 7.759 -7.185 1.00 2.48 H new ATOM 0 HG2 LYS A 30 9.746 8.164 -9.297 1.00 3.96 H new ATOM 0 HG3 LYS A 30 10.594 9.621 -8.817 1.00 3.96 H new ATOM 0 HD2 LYS A 30 12.207 8.049 -9.716 1.00 4.52 H new ATOM 0 HD3 LYS A 30 12.503 8.242 -7.999 1.00 4.52 H new ATOM 0 HE2 LYS A 30 12.749 5.919 -8.438 1.00 4.87 H new ATOM 0 HE3 LYS A 30 11.209 6.083 -7.618 1.00 4.87 H new ATOM 0 HZ1 LYS A 30 11.055 4.593 -9.482 1.00 5.81 H new ATOM 0 HZ2 LYS A 30 10.091 5.965 -9.753 1.00 5.81 H new ATOM 0 HZ3 LYS A 30 11.583 5.806 -10.547 1.00 5.81 H new ATOM 483 N GLY A 31 7.383 10.027 -7.863 1.00 1.42 N ATOM 484 CA GLY A 31 6.373 10.715 -8.658 1.00 1.57 C ATOM 485 C GLY A 31 5.199 9.797 -9.012 1.00 1.45 C ATOM 486 O GLY A 31 4.675 9.851 -10.128 1.00 1.95 O ATOM 0 H GLY A 31 7.139 9.062 -7.641 1.00 1.42 H new ATOM 0 HA2 GLY A 31 6.004 11.579 -8.106 1.00 1.57 H new ATOM 0 HA3 GLY A 31 6.828 11.092 -9.574 1.00 1.57 H new ATOM 490 N GLY A 32 4.771 8.952 -8.076 1.00 1.25 N ATOM 491 CA GLY A 32 3.663 8.037 -8.287 1.00 1.27 C ATOM 492 C GLY A 32 3.407 7.251 -7.008 1.00 1.05 C ATOM 493 O GLY A 32 3.734 7.725 -5.918 1.00 1.30 O ATOM 0 H GLY A 32 5.188 8.886 -7.148 1.00 1.25 H new ATOM 0 HA2 GLY A 32 2.769 8.591 -8.572 1.00 1.27 H new ATOM 0 HA3 GLY A 32 3.891 7.355 -9.107 1.00 1.27 H new ATOM 497 N CYS A 33 2.838 6.051 -7.130 1.00 0.75 N ATOM 498 CA CYS A 33 2.587 5.175 -5.990 1.00 0.68 C ATOM 499 C CYS A 33 3.544 3.995 -6.006 1.00 0.83 C ATOM 500 O CYS A 33 4.380 3.883 -6.900 1.00 1.37 O ATOM 501 CB CYS A 33 1.113 4.777 -5.893 1.00 0.76 C ATOM 502 SG CYS A 33 0.094 6.125 -5.260 1.00 1.02 S ATOM 0 H CYS A 33 2.539 5.661 -8.024 1.00 0.75 H new ATOM 0 HA CYS A 33 2.791 5.726 -5.072 1.00 0.68 H new ATOM 0 HB2 CYS A 33 0.751 4.480 -6.877 1.00 0.76 H new ATOM 0 HB3 CYS A 33 1.013 3.909 -5.241 1.00 0.76 H new ATOM 507 N ASP A 34 3.479 3.153 -4.983 1.00 0.85 N ATOM 508 CA ASP A 34 4.301 1.971 -4.797 1.00 1.12 C ATOM 509 C ASP A 34 3.409 0.812 -4.373 1.00 0.98 C ATOM 510 O ASP A 34 2.185 0.938 -4.420 1.00 1.59 O ATOM 511 CB ASP A 34 5.407 2.232 -3.767 1.00 1.64 C ATOM 512 CG ASP A 34 6.678 1.583 -4.244 1.00 2.13 C ATOM 513 OD1 ASP A 34 6.698 0.351 -4.414 1.00 2.83 O ATOM 514 OD2 ASP A 34 7.615 2.328 -4.591 1.00 2.84 O ATOM 0 H ASP A 34 2.814 3.286 -4.221 1.00 0.85 H new ATOM 0 HA ASP A 34 4.793 1.716 -5.736 1.00 1.12 H new ATOM 0 HB2 ASP A 34 5.556 3.304 -3.637 1.00 1.64 H new ATOM 0 HB3 ASP A 34 5.120 1.830 -2.795 1.00 1.64 H new ATOM 519 N SER A 35 3.993 -0.321 -3.996 1.00 1.29 N ATOM 520 CA SER A 35 3.245 -1.433 -3.419 1.00 1.25 C ATOM 521 C SER A 35 4.150 -2.329 -2.580 1.00 1.34 C ATOM 522 O SER A 35 5.369 -2.158 -2.537 1.00 1.86 O ATOM 523 CB SER A 35 2.492 -2.256 -4.484 1.00 1.13 C ATOM 524 OG SER A 35 2.576 -1.636 -5.755 1.00 1.57 O ATOM 0 H SER A 35 4.995 -0.494 -4.081 1.00 1.29 H new ATOM 0 HA SER A 35 2.491 -0.995 -2.765 1.00 1.25 H new ATOM 0 HB2 SER A 35 2.912 -3.261 -4.537 1.00 1.13 H new ATOM 0 HB3 SER A 35 1.446 -2.362 -4.195 1.00 1.13 H new ATOM 0 HG SER A 35 1.689 -1.315 -6.022 1.00 1.57 H new ATOM 530 N PHE A 36 3.510 -3.289 -1.931 1.00 1.25 N ATOM 531 CA PHE A 36 4.007 -4.161 -0.895 1.00 1.36 C ATOM 532 C PHE A 36 2.841 -5.070 -0.559 1.00 1.00 C ATOM 533 O PHE A 36 1.788 -4.996 -1.201 1.00 1.02 O ATOM 534 CB PHE A 36 4.353 -3.331 0.346 1.00 1.67 C ATOM 535 CG PHE A 36 3.569 -2.056 0.583 1.00 1.13 C ATOM 536 CD1 PHE A 36 2.194 -1.971 0.298 1.00 1.92 C ATOM 537 CD2 PHE A 36 4.293 -0.888 0.886 1.00 1.17 C ATOM 538 CE1 PHE A 36 1.522 -0.766 0.507 1.00 2.78 C ATOM 539 CE2 PHE A 36 3.609 0.305 1.143 1.00 1.76 C ATOM 540 CZ PHE A 36 2.210 0.305 1.090 1.00 2.63 C ATOM 0 H PHE A 36 2.533 -3.491 -2.143 1.00 1.25 H new ATOM 0 HA PHE A 36 4.896 -4.708 -1.209 1.00 1.36 H new ATOM 0 HB2 PHE A 36 4.228 -3.969 1.221 1.00 1.67 H new ATOM 0 HB3 PHE A 36 5.410 -3.069 0.290 1.00 1.67 H new ATOM 0 HD1 PHE A 36 1.662 -2.832 -0.080 1.00 1.92 H new ATOM 0 HD2 PHE A 36 5.372 -0.912 0.920 1.00 1.17 H new ATOM 0 HE1 PHE A 36 0.485 -0.661 0.223 1.00 2.78 H new ATOM 0 HE2 PHE A 36 4.150 1.210 1.378 1.00 1.76 H new ATOM 0 HZ PHE A 36 1.658 1.137 1.502 1.00 2.63 H new ATOM 550 N TRP A 37 2.955 -5.850 0.504 1.00 1.07 N ATOM 551 CA TRP A 37 1.836 -6.392 1.176 1.00 1.11 C ATOM 552 C TRP A 37 2.025 -5.940 2.622 1.00 0.96 C ATOM 553 O TRP A 37 3.147 -5.587 2.998 1.00 0.96 O ATOM 554 CB TRP A 37 2.039 -7.847 0.882 1.00 1.66 C ATOM 555 CG TRP A 37 1.287 -8.774 1.709 1.00 3.55 C ATOM 556 CD1 TRP A 37 1.830 -9.333 2.785 1.00 5.34 C ATOM 557 CD2 TRP A 37 0.175 -9.578 1.314 1.00 4.07 C ATOM 558 NE1 TRP A 37 1.233 -10.566 2.965 1.00 6.91 N ATOM 559 CE2 TRP A 37 0.228 -10.787 2.031 1.00 6.14 C ATOM 560 CE3 TRP A 37 -0.713 -9.491 0.245 1.00 2.97 C ATOM 561 CZ2 TRP A 37 -0.471 -11.896 1.538 1.00 6.87 C ATOM 562 CZ3 TRP A 37 -1.598 -10.526 -0.074 1.00 3.75 C ATOM 563 CH2 TRP A 37 -1.571 -11.695 0.693 1.00 5.82 C ATOM 0 H TRP A 37 3.851 -6.115 0.913 1.00 1.07 H new ATOM 0 HA TRP A 37 0.818 -6.109 0.909 1.00 1.11 H new ATOM 0 HB2 TRP A 37 1.777 -8.027 -0.161 1.00 1.66 H new ATOM 0 HB3 TRP A 37 3.100 -8.074 0.988 1.00 1.66 H new ATOM 0 HD1 TRP A 37 2.600 -8.901 3.407 1.00 5.34 H new ATOM 0 HE1 TRP A 37 1.497 -11.231 3.692 1.00 6.91 H new ATOM 0 HE3 TRP A 37 -0.719 -8.595 -0.358 1.00 2.97 H new ATOM 0 HZ2 TRP A 37 -0.165 -12.896 1.806 1.00 6.87 H new ATOM 0 HZ3 TRP A 37 -2.289 -10.424 -0.897 1.00 3.75 H new ATOM 0 HH2 TRP A 37 -2.371 -12.419 0.636 1.00 5.82 H new ATOM 574 N ILE A 38 0.960 -5.815 3.408 1.00 0.99 N ATOM 575 CA ILE A 38 1.132 -5.292 4.756 1.00 0.91 C ATOM 576 C ILE A 38 1.615 -6.462 5.610 1.00 1.13 C ATOM 577 O ILE A 38 0.926 -7.472 5.699 1.00 2.35 O ATOM 578 CB ILE A 38 -0.126 -4.628 5.336 1.00 1.15 C ATOM 579 CG1 ILE A 38 -1.076 -4.130 4.241 1.00 1.07 C ATOM 580 CG2 ILE A 38 0.337 -3.483 6.252 1.00 1.36 C ATOM 581 CD1 ILE A 38 -2.131 -3.157 4.748 1.00 1.59 C ATOM 0 H ILE A 38 0.004 -6.058 3.148 1.00 0.99 H new ATOM 0 HA ILE A 38 1.859 -4.480 4.743 1.00 0.91 H new ATOM 0 HB ILE A 38 -0.700 -5.359 5.905 1.00 1.15 H new ATOM 0 HG12 ILE A 38 -0.493 -3.645 3.458 1.00 1.07 H new ATOM 0 HG13 ILE A 38 -1.572 -4.986 3.785 1.00 1.07 H new ATOM 0 HG21 ILE A 38 -0.533 -2.987 6.683 1.00 1.36 H new ATOM 0 HG22 ILE A 38 0.958 -3.886 7.052 1.00 1.36 H new ATOM 0 HG23 ILE A 38 0.914 -2.763 5.671 1.00 1.36 H new ATOM 0 HD11 ILE A 38 -2.768 -2.846 3.920 1.00 1.59 H new ATOM 0 HD12 ILE A 38 -2.739 -3.644 5.510 1.00 1.59 H new ATOM 0 HD13 ILE A 38 -1.643 -2.282 5.178 1.00 1.59 H new ATOM 593 N CYS A 39 2.823 -6.379 6.152 1.00 1.10 N ATOM 594 CA CYS A 39 3.486 -7.532 6.761 1.00 0.95 C ATOM 595 C CYS A 39 2.890 -7.815 8.138 1.00 1.28 C ATOM 596 O CYS A 39 2.310 -6.897 8.725 1.00 1.60 O ATOM 597 CB CYS A 39 4.990 -7.253 6.890 1.00 0.99 C ATOM 598 SG CYS A 39 5.786 -6.602 5.418 1.00 2.33 S ATOM 0 H CYS A 39 3.370 -5.519 6.184 1.00 1.10 H new ATOM 0 HA CYS A 39 3.334 -8.406 6.127 1.00 0.95 H new ATOM 0 HB2 CYS A 39 5.142 -6.547 7.706 1.00 0.99 H new ATOM 0 HB3 CYS A 39 5.490 -8.179 7.173 1.00 0.99 H new ATOM 603 N PRO A 40 3.061 -9.035 8.686 1.00 1.40 N ATOM 604 CA PRO A 40 2.588 -9.418 10.011 1.00 1.89 C ATOM 605 C PRO A 40 2.847 -8.382 11.103 1.00 2.01 C ATOM 606 O PRO A 40 2.037 -8.265 12.023 1.00 2.22 O ATOM 607 CB PRO A 40 3.209 -10.782 10.331 1.00 2.30 C ATOM 608 CG PRO A 40 4.209 -11.044 9.205 1.00 1.90 C ATOM 609 CD PRO A 40 3.680 -10.192 8.055 1.00 1.18 C ATOM 0 HA PRO A 40 1.500 -9.480 9.993 1.00 1.89 H new ATOM 0 HB2 PRO A 40 3.704 -10.771 11.302 1.00 2.30 H new ATOM 0 HB3 PRO A 40 2.448 -11.561 10.370 1.00 2.30 H new ATOM 0 HG2 PRO A 40 5.220 -10.752 9.489 1.00 1.90 H new ATOM 0 HG3 PRO A 40 4.246 -12.100 8.938 1.00 1.90 H new ATOM 0 HD2 PRO A 40 4.486 -9.891 7.386 1.00 1.18 H new ATOM 0 HD3 PRO A 40 2.958 -10.746 7.455 1.00 1.18 H new ATOM 617 N GLU A 41 3.938 -7.618 11.002 1.00 2.02 N ATOM 618 CA GLU A 41 4.218 -6.496 11.872 1.00 2.25 C ATOM 619 C GLU A 41 2.982 -5.639 12.138 1.00 1.87 C ATOM 620 O GLU A 41 2.690 -5.277 13.282 1.00 2.26 O ATOM 621 CB GLU A 41 5.281 -5.621 11.197 1.00 2.55 C ATOM 622 CG GLU A 41 5.860 -4.617 12.186 1.00 3.22 C ATOM 623 CD GLU A 41 7.114 -3.991 11.637 1.00 4.56 C ATOM 624 OE1 GLU A 41 8.141 -4.709 11.655 1.00 4.94 O ATOM 625 OE2 GLU A 41 7.048 -2.815 11.225 1.00 5.92 O ATOM 0 H GLU A 41 4.659 -7.773 10.297 1.00 2.02 H new ATOM 0 HA GLU A 41 4.560 -6.889 12.829 1.00 2.25 H new ATOM 0 HB2 GLU A 41 6.078 -6.250 10.801 1.00 2.55 H new ATOM 0 HB3 GLU A 41 4.841 -5.093 10.351 1.00 2.55 H new ATOM 0 HG2 GLU A 41 5.124 -3.842 12.398 1.00 3.22 H new ATOM 0 HG3 GLU A 41 6.080 -5.115 13.130 1.00 3.22 H new ATOM 632 N ASP A 42 2.293 -5.255 11.066 1.00 1.31 N ATOM 633 CA ASP A 42 1.427 -4.094 11.060 1.00 1.26 C ATOM 634 C ASP A 42 0.198 -4.380 10.202 1.00 1.16 C ATOM 635 O ASP A 42 -0.021 -3.743 9.179 1.00 1.87 O ATOM 636 CB ASP A 42 2.265 -2.901 10.567 1.00 1.56 C ATOM 637 CG ASP A 42 1.821 -1.598 11.183 1.00 2.27 C ATOM 638 OD1 ASP A 42 1.935 -1.465 12.419 1.00 2.87 O ATOM 639 OD2 ASP A 42 1.479 -0.685 10.405 1.00 3.43 O ATOM 0 H ASP A 42 2.325 -5.749 10.174 1.00 1.31 H new ATOM 0 HA ASP A 42 1.046 -3.852 12.052 1.00 1.26 H new ATOM 0 HB2 ASP A 42 3.315 -3.074 10.805 1.00 1.56 H new ATOM 0 HB3 ASP A 42 2.191 -2.831 9.482 1.00 1.56 H new ATOM 644 N HIS A 43 -0.621 -5.346 10.613 1.00 1.01 N ATOM 645 CA HIS A 43 -1.839 -5.751 9.926 1.00 1.25 C ATOM 646 C HIS A 43 -2.940 -4.734 10.216 1.00 1.55 C ATOM 647 O HIS A 43 -3.955 -5.019 10.851 1.00 2.73 O ATOM 648 CB HIS A 43 -2.211 -7.185 10.332 1.00 1.72 C ATOM 649 CG HIS A 43 -1.417 -8.278 9.648 1.00 2.03 C ATOM 650 ND1 HIS A 43 -1.625 -9.628 9.824 1.00 2.76 N ATOM 651 CD2 HIS A 43 -0.567 -8.138 8.579 1.00 2.04 C ATOM 652 CE1 HIS A 43 -0.926 -10.281 8.883 1.00 3.10 C ATOM 653 NE2 HIS A 43 -0.276 -9.416 8.091 1.00 2.75 N ATOM 0 H HIS A 43 -0.446 -5.884 11.462 1.00 1.01 H new ATOM 0 HA HIS A 43 -1.691 -5.764 8.846 1.00 1.25 H new ATOM 0 HB2 HIS A 43 -2.082 -7.285 11.410 1.00 1.72 H new ATOM 0 HB3 HIS A 43 -3.269 -7.342 10.122 1.00 1.72 H new ATOM 0 HD2 HIS A 43 -0.190 -7.206 8.185 1.00 2.04 H new ATOM 0 HE1 HIS A 43 -0.892 -11.355 8.778 1.00 3.10 H new ATOM 0 HE2 HIS A 43 0.314 -9.645 7.291 1.00 2.75 H new ATOM 661 N THR A 44 -2.741 -3.534 9.688 1.00 1.11 N ATOM 662 CA THR A 44 -3.578 -2.363 9.859 1.00 1.41 C ATOM 663 C THR A 44 -4.758 -2.440 8.882 1.00 1.78 C ATOM 664 O THR A 44 -5.027 -1.510 8.130 1.00 2.10 O ATOM 665 CB THR A 44 -2.711 -1.088 9.723 1.00 1.30 C ATOM 666 OG1 THR A 44 -3.504 0.084 9.804 1.00 1.86 O ATOM 667 CG2 THR A 44 -1.873 -1.031 8.437 1.00 0.98 C ATOM 0 H THR A 44 -1.937 -3.344 9.090 1.00 1.11 H new ATOM 0 HA THR A 44 -4.014 -2.322 10.857 1.00 1.41 H new ATOM 0 HB THR A 44 -2.016 -1.137 10.561 1.00 1.30 H new ATOM 0 HG1 THR A 44 -3.662 0.435 8.903 1.00 1.86 H new ATOM 0 HG21 THR A 44 -1.295 -0.107 8.420 1.00 0.98 H new ATOM 0 HG22 THR A 44 -1.195 -1.884 8.407 1.00 0.98 H new ATOM 0 HG23 THR A 44 -2.534 -1.062 7.571 1.00 0.98 H new ATOM 675 N GLY A 45 -5.477 -3.556 8.866 1.00 1.90 N ATOM 676 CA GLY A 45 -6.781 -3.643 8.211 1.00 2.10 C ATOM 677 C GLY A 45 -6.702 -3.883 6.707 1.00 2.36 C ATOM 678 O GLY A 45 -7.500 -4.630 6.145 1.00 3.18 O ATOM 0 H GLY A 45 -5.175 -4.426 9.305 1.00 1.90 H new ATOM 0 HA2 GLY A 45 -7.353 -4.450 8.668 1.00 2.10 H new ATOM 0 HA3 GLY A 45 -7.331 -2.720 8.393 1.00 2.10 H new ATOM 682 N ALA A 46 -5.759 -3.230 6.038 1.00 1.91 N ATOM 683 CA ALA A 46 -5.669 -3.203 4.589 1.00 2.13 C ATOM 684 C ALA A 46 -6.945 -2.671 3.934 1.00 1.79 C ATOM 685 O ALA A 46 -7.399 -3.196 2.920 1.00 2.20 O ATOM 686 CB ALA A 46 -5.175 -4.530 4.018 1.00 2.80 C ATOM 0 H ALA A 46 -5.023 -2.695 6.499 1.00 1.91 H new ATOM 0 HA ALA A 46 -4.899 -2.477 4.326 1.00 2.13 H new ATOM 0 HB1 ALA A 46 -5.124 -4.462 2.931 1.00 2.80 H new ATOM 0 HB2 ALA A 46 -4.184 -4.750 4.415 1.00 2.80 H new ATOM 0 HB3 ALA A 46 -5.864 -5.326 4.300 1.00 2.80 H new ATOM 692 N ASP A 47 -7.503 -1.596 4.493 1.00 1.52 N ATOM 693 CA ASP A 47 -8.537 -0.798 3.834 1.00 1.65 C ATOM 694 C ASP A 47 -7.864 0.371 3.144 1.00 1.61 C ATOM 695 O ASP A 47 -7.904 1.495 3.639 1.00 2.86 O ATOM 696 CB ASP A 47 -9.622 -0.322 4.805 1.00 2.23 C ATOM 697 CG ASP A 47 -10.657 0.561 4.122 1.00 2.70 C ATOM 698 OD1 ASP A 47 -10.628 0.724 2.881 1.00 3.61 O ATOM 699 OD2 ASP A 47 -11.511 1.123 4.837 1.00 3.24 O ATOM 0 H ASP A 47 -7.249 -1.253 5.420 1.00 1.52 H new ATOM 0 HA ASP A 47 -9.051 -1.422 3.103 1.00 1.65 H new ATOM 0 HB2 ASP A 47 -10.118 -1.187 5.245 1.00 2.23 H new ATOM 0 HB3 ASP A 47 -9.159 0.230 5.623 1.00 2.23 H new ATOM 704 N TYR A 48 -7.230 0.101 2.007 1.00 1.18 N ATOM 705 CA TYR A 48 -6.436 1.073 1.270 1.00 1.04 C ATOM 706 C TYR A 48 -6.648 0.858 -0.218 1.00 0.88 C ATOM 707 O TYR A 48 -7.409 -0.026 -0.611 1.00 1.15 O ATOM 708 CB TYR A 48 -4.966 0.892 1.645 1.00 1.17 C ATOM 709 CG TYR A 48 -4.729 0.899 3.139 1.00 2.41 C ATOM 710 CD1 TYR A 48 -5.159 1.980 3.927 1.00 3.86 C ATOM 711 CD2 TYR A 48 -4.167 -0.227 3.759 1.00 2.78 C ATOM 712 CE1 TYR A 48 -5.154 1.862 5.325 1.00 5.11 C ATOM 713 CE2 TYR A 48 -4.011 -0.257 5.155 1.00 4.20 C ATOM 714 CZ TYR A 48 -4.473 0.808 5.935 1.00 5.20 C ATOM 715 OH TYR A 48 -4.105 0.893 7.237 1.00 6.66 O ATOM 0 H TYR A 48 -7.256 -0.818 1.565 1.00 1.18 H new ATOM 0 HA TYR A 48 -6.739 2.090 1.520 1.00 1.04 H new ATOM 0 HB2 TYR A 48 -4.605 -0.049 1.230 1.00 1.17 H new ATOM 0 HB3 TYR A 48 -4.380 1.688 1.186 1.00 1.17 H new ATOM 0 HD1 TYR A 48 -5.491 2.895 3.460 1.00 3.86 H new ATOM 0 HD2 TYR A 48 -3.854 -1.071 3.163 1.00 2.78 H new ATOM 0 HE1 TYR A 48 -5.678 2.588 5.930 1.00 5.11 H new ATOM 0 HE2 TYR A 48 -3.534 -1.103 5.626 1.00 4.20 H new ATOM 0 HH TYR A 48 -4.744 1.457 7.721 1.00 6.66 H new ATOM 725 N TYR A 49 -6.003 1.675 -1.041 1.00 0.81 N ATOM 726 CA TYR A 49 -6.091 1.547 -2.480 1.00 0.82 C ATOM 727 C TYR A 49 -5.489 0.211 -2.901 1.00 0.86 C ATOM 728 O TYR A 49 -4.386 -0.137 -2.475 1.00 0.89 O ATOM 729 CB TYR A 49 -5.365 2.726 -3.123 1.00 0.76 C ATOM 730 CG TYR A 49 -5.960 4.063 -2.736 1.00 0.73 C ATOM 731 CD1 TYR A 49 -7.302 4.345 -3.054 1.00 0.98 C ATOM 732 CD2 TYR A 49 -5.237 4.946 -1.913 1.00 0.93 C ATOM 733 CE1 TYR A 49 -7.935 5.472 -2.510 1.00 1.11 C ATOM 734 CE2 TYR A 49 -5.860 6.099 -1.410 1.00 1.17 C ATOM 735 CZ TYR A 49 -7.224 6.327 -1.659 1.00 1.14 C ATOM 736 OH TYR A 49 -7.842 7.437 -1.169 1.00 1.52 O ATOM 0 H TYR A 49 -5.407 2.441 -0.726 1.00 0.81 H new ATOM 0 HA TYR A 49 -7.129 1.564 -2.811 1.00 0.82 H new ATOM 0 HB2 TYR A 49 -4.315 2.703 -2.832 1.00 0.76 H new ATOM 0 HB3 TYR A 49 -5.397 2.619 -4.207 1.00 0.76 H new ATOM 0 HD1 TYR A 49 -7.846 3.691 -3.719 1.00 0.98 H new ATOM 0 HD2 TYR A 49 -4.206 4.737 -1.669 1.00 0.93 H new ATOM 0 HE1 TYR A 49 -8.968 5.680 -2.747 1.00 1.11 H new ATOM 0 HE2 TYR A 49 -5.291 6.811 -0.831 1.00 1.17 H new ATOM 0 HH TYR A 49 -7.470 7.657 -0.289 1.00 1.52 H new ATOM 746 N SER A 50 -6.231 -0.542 -3.708 1.00 1.08 N ATOM 747 CA SER A 50 -5.906 -1.905 -4.076 1.00 1.17 C ATOM 748 C SER A 50 -5.443 -2.003 -5.537 1.00 1.15 C ATOM 749 O SER A 50 -5.308 -3.108 -6.063 1.00 1.18 O ATOM 750 CB SER A 50 -7.126 -2.775 -3.764 1.00 1.32 C ATOM 751 OG SER A 50 -8.318 -2.138 -4.197 1.00 1.33 O ATOM 0 H SER A 50 -7.096 -0.207 -4.132 1.00 1.08 H new ATOM 0 HA SER A 50 -5.058 -2.268 -3.495 1.00 1.17 H new ATOM 0 HB2 SER A 50 -7.025 -3.742 -4.256 1.00 1.32 H new ATOM 0 HB3 SER A 50 -7.178 -2.966 -2.692 1.00 1.32 H new ATOM 0 HG SER A 50 -9.087 -2.709 -3.991 1.00 1.33 H new ATOM 757 N SER A 51 -5.155 -0.880 -6.205 1.00 1.41 N ATOM 758 CA SER A 51 -4.316 -0.859 -7.382 1.00 1.72 C ATOM 759 C SER A 51 -3.371 0.336 -7.307 1.00 1.61 C ATOM 760 O SER A 51 -3.642 1.311 -6.600 1.00 1.42 O ATOM 761 CB SER A 51 -5.167 -0.830 -8.648 1.00 2.12 C ATOM 762 OG SER A 51 -5.811 0.414 -8.835 1.00 2.44 O ATOM 0 H SER A 51 -5.505 0.039 -5.933 1.00 1.41 H new ATOM 0 HA SER A 51 -3.717 -1.769 -7.421 1.00 1.72 H new ATOM 0 HB2 SER A 51 -4.537 -1.043 -9.511 1.00 2.12 H new ATOM 0 HB3 SER A 51 -5.916 -1.620 -8.597 1.00 2.12 H new ATOM 0 HG SER A 51 -6.609 0.458 -8.268 1.00 2.44 H new ATOM 768 N TYR A 52 -2.277 0.271 -8.064 1.00 1.76 N ATOM 769 CA TYR A 52 -1.384 1.401 -8.246 1.00 1.66 C ATOM 770 C TYR A 52 -2.195 2.556 -8.814 1.00 1.45 C ATOM 771 O TYR A 52 -2.126 3.663 -8.295 1.00 1.20 O ATOM 772 CB TYR A 52 -0.209 1.001 -9.148 1.00 1.99 C ATOM 773 CG TYR A 52 0.777 2.106 -9.485 1.00 1.96 C ATOM 774 CD1 TYR A 52 0.446 3.079 -10.447 1.00 1.92 C ATOM 775 CD2 TYR A 52 2.085 2.064 -8.965 1.00 2.07 C ATOM 776 CE1 TYR A 52 1.386 4.050 -10.824 1.00 1.95 C ATOM 777 CE2 TYR A 52 3.046 2.990 -9.408 1.00 2.08 C ATOM 778 CZ TYR A 52 2.691 3.999 -10.312 1.00 2.02 C ATOM 779 OH TYR A 52 3.619 4.907 -10.726 1.00 2.14 O ATOM 0 H TYR A 52 -1.990 -0.569 -8.566 1.00 1.76 H new ATOM 0 HA TYR A 52 -0.950 1.718 -7.298 1.00 1.66 H new ATOM 0 HB2 TYR A 52 0.336 0.190 -8.664 1.00 1.99 H new ATOM 0 HB3 TYR A 52 -0.611 0.603 -10.080 1.00 1.99 H new ATOM 0 HD1 TYR A 52 -0.536 3.078 -10.897 1.00 1.92 H new ATOM 0 HD2 TYR A 52 2.350 1.321 -8.227 1.00 2.07 H new ATOM 0 HE1 TYR A 52 1.105 4.837 -11.508 1.00 1.95 H new ATOM 0 HE2 TYR A 52 4.063 2.923 -9.049 1.00 2.08 H new ATOM 0 HH TYR A 52 4.471 4.733 -10.274 1.00 2.14 H new ATOM 789 N ARG A 53 -2.932 2.314 -9.899 1.00 1.61 N ATOM 790 CA ARG A 53 -3.760 3.338 -10.516 1.00 1.45 C ATOM 791 C ARG A 53 -4.679 4.012 -9.490 1.00 1.23 C ATOM 792 O ARG A 53 -4.717 5.242 -9.449 1.00 1.15 O ATOM 793 CB ARG A 53 -4.514 2.765 -11.721 1.00 1.78 C ATOM 794 CG ARG A 53 -5.376 3.841 -12.395 1.00 1.84 C ATOM 795 CD ARG A 53 -5.734 3.470 -13.837 1.00 2.82 C ATOM 796 NE ARG A 53 -6.189 2.076 -13.948 1.00 3.42 N ATOM 797 CZ ARG A 53 -5.613 1.085 -14.653 1.00 4.89 C ATOM 798 NH1 ARG A 53 -4.463 1.269 -15.309 1.00 5.97 N ATOM 799 NH2 ARG A 53 -6.206 -0.107 -14.697 1.00 5.88 N ATOM 0 H ARG A 53 -2.969 1.409 -10.368 1.00 1.61 H new ATOM 0 HA ARG A 53 -3.114 4.129 -10.896 1.00 1.45 H new ATOM 0 HB2 ARG A 53 -3.802 2.361 -12.441 1.00 1.78 H new ATOM 0 HB3 ARG A 53 -5.146 1.937 -11.399 1.00 1.78 H new ATOM 0 HG2 ARG A 53 -6.291 3.985 -11.820 1.00 1.84 H new ATOM 0 HG3 ARG A 53 -4.842 4.791 -12.387 1.00 1.84 H new ATOM 0 HD2 ARG A 53 -6.516 4.137 -14.200 1.00 2.82 H new ATOM 0 HD3 ARG A 53 -4.865 3.620 -14.477 1.00 2.82 H new ATOM 0 HE ARG A 53 -7.035 1.833 -13.433 1.00 3.42 H new ATOM 0 HH11 ARG A 53 -4.001 2.178 -15.283 1.00 5.97 H new ATOM 0 HH12 ARG A 53 -4.048 0.501 -15.836 1.00 5.97 H new ATOM 0 HH21 ARG A 53 -7.084 -0.258 -14.201 1.00 5.88 H new ATOM 0 HH22 ARG A 53 -5.782 -0.868 -15.227 1.00 5.88 H new ATOM 813 N ASP A 54 -5.393 3.243 -8.662 1.00 1.22 N ATOM 814 CA ASP A 54 -6.238 3.800 -7.604 1.00 1.15 C ATOM 815 C ASP A 54 -5.425 4.780 -6.764 1.00 0.83 C ATOM 816 O ASP A 54 -5.737 5.968 -6.711 1.00 0.81 O ATOM 817 CB ASP A 54 -6.822 2.709 -6.689 1.00 1.41 C ATOM 818 CG ASP A 54 -8.154 2.181 -7.166 1.00 1.84 C ATOM 819 OD1 ASP A 54 -8.144 1.358 -8.103 1.00 3.02 O ATOM 820 OD2 ASP A 54 -9.184 2.613 -6.607 1.00 1.97 O ATOM 0 H ASP A 54 -5.401 2.224 -8.706 1.00 1.22 H new ATOM 0 HA ASP A 54 -7.072 4.310 -8.086 1.00 1.15 H new ATOM 0 HB2 ASP A 54 -6.114 1.883 -6.622 1.00 1.41 H new ATOM 0 HB3 ASP A 54 -6.938 3.112 -5.683 1.00 1.41 H new ATOM 825 N CYS A 55 -4.363 4.287 -6.122 1.00 0.68 N ATOM 826 CA CYS A 55 -3.519 5.113 -5.262 1.00 0.47 C ATOM 827 C CYS A 55 -3.038 6.365 -5.986 1.00 0.48 C ATOM 828 O CYS A 55 -3.081 7.475 -5.453 1.00 0.54 O ATOM 829 CB CYS A 55 -2.335 4.283 -4.770 1.00 0.53 C ATOM 830 SG CYS A 55 -1.111 5.208 -3.824 1.00 0.71 S ATOM 0 H CYS A 55 -4.068 3.313 -6.184 1.00 0.68 H new ATOM 0 HA CYS A 55 -4.110 5.444 -4.408 1.00 0.47 H new ATOM 0 HB2 CYS A 55 -2.712 3.468 -4.153 1.00 0.53 H new ATOM 0 HB3 CYS A 55 -1.843 3.830 -5.631 1.00 0.53 H new ATOM 835 N PHE A 56 -2.593 6.177 -7.226 1.00 0.59 N ATOM 836 CA PHE A 56 -2.091 7.237 -8.073 1.00 0.67 C ATOM 837 C PHE A 56 -3.162 8.314 -8.186 1.00 0.63 C ATOM 838 O PHE A 56 -2.918 9.483 -7.925 1.00 0.70 O ATOM 839 CB PHE A 56 -1.692 6.678 -9.446 1.00 0.86 C ATOM 840 CG PHE A 56 -0.827 7.600 -10.283 1.00 1.02 C ATOM 841 CD1 PHE A 56 -1.413 8.630 -11.042 1.00 1.33 C ATOM 842 CD2 PHE A 56 0.564 7.394 -10.343 1.00 0.98 C ATOM 843 CE1 PHE A 56 -0.615 9.416 -11.890 1.00 1.48 C ATOM 844 CE2 PHE A 56 1.355 8.161 -11.214 1.00 1.07 C ATOM 845 CZ PHE A 56 0.764 9.168 -11.995 1.00 1.29 C ATOM 0 H PHE A 56 -2.574 5.260 -7.673 1.00 0.59 H new ATOM 0 HA PHE A 56 -1.194 7.679 -7.638 1.00 0.67 H new ATOM 0 HB2 PHE A 56 -1.160 5.738 -9.299 1.00 0.86 H new ATOM 0 HB3 PHE A 56 -2.598 6.447 -10.005 1.00 0.86 H new ATOM 0 HD1 PHE A 56 -2.475 8.816 -10.973 1.00 1.33 H new ATOM 0 HD2 PHE A 56 1.025 6.644 -9.717 1.00 0.98 H new ATOM 0 HE1 PHE A 56 -1.063 10.214 -12.463 1.00 1.48 H new ATOM 0 HE2 PHE A 56 2.417 7.977 -11.283 1.00 1.07 H new ATOM 0 HZ PHE A 56 1.368 9.750 -12.675 1.00 1.29 H new ATOM 855 N ASN A 57 -4.380 7.935 -8.550 1.00 0.69 N ATOM 856 CA ASN A 57 -5.427 8.923 -8.756 1.00 0.83 C ATOM 857 C ASN A 57 -5.829 9.563 -7.442 1.00 0.88 C ATOM 858 O ASN A 57 -6.123 10.759 -7.401 1.00 1.03 O ATOM 859 CB ASN A 57 -6.653 8.301 -9.428 1.00 1.06 C ATOM 860 CG ASN A 57 -6.449 8.093 -10.917 1.00 1.56 C ATOM 861 OD1 ASN A 57 -7.089 8.737 -11.744 1.00 2.41 O ATOM 862 ND2 ASN A 57 -5.574 7.177 -11.305 1.00 2.23 N ATOM 0 H ASN A 57 -4.663 6.968 -8.706 1.00 0.69 H new ATOM 0 HA ASN A 57 -5.026 9.692 -9.416 1.00 0.83 H new ATOM 0 HB2 ASN A 57 -6.877 7.344 -8.957 1.00 1.06 H new ATOM 0 HB3 ASN A 57 -7.518 8.945 -9.268 1.00 1.06 H new ATOM 0 HD21 ASN A 57 -5.427 7.001 -12.299 1.00 2.23 H new ATOM 0 HD22 ASN A 57 -5.048 6.648 -10.610 1.00 2.23 H new ATOM 869 N ALA A 58 -5.782 8.805 -6.352 1.00 0.83 N ATOM 870 CA ALA A 58 -6.239 9.299 -5.072 1.00 0.96 C ATOM 871 C ALA A 58 -5.276 10.351 -4.545 1.00 0.94 C ATOM 872 O ALA A 58 -5.689 11.231 -3.788 1.00 1.21 O ATOM 873 CB ALA A 58 -6.264 8.144 -4.075 1.00 1.03 C ATOM 0 H ALA A 58 -5.431 7.847 -6.336 1.00 0.83 H new ATOM 0 HA ALA A 58 -7.232 9.732 -5.194 1.00 0.96 H new ATOM 0 HB1 ALA A 58 -6.607 8.507 -3.106 1.00 1.03 H new ATOM 0 HB2 ALA A 58 -6.941 7.369 -4.433 1.00 1.03 H new ATOM 0 HB3 ALA A 58 -5.261 7.730 -3.972 1.00 1.03 H new ATOM 879 N CYS A 59 -3.994 10.232 -4.889 1.00 0.80 N ATOM 880 CA CYS A 59 -2.952 10.948 -4.169 1.00 0.91 C ATOM 881 C CYS A 59 -1.994 11.752 -5.038 1.00 0.97 C ATOM 882 O CYS A 59 -1.284 12.619 -4.518 1.00 1.19 O ATOM 883 CB CYS A 59 -2.193 9.942 -3.332 1.00 0.99 C ATOM 884 SG CYS A 59 -1.133 10.742 -2.135 1.00 1.81 S ATOM 0 H CYS A 59 -3.658 9.650 -5.656 1.00 0.80 H new ATOM 0 HA CYS A 59 -3.448 11.701 -3.556 1.00 0.91 H new ATOM 0 HB2 CYS A 59 -2.899 9.292 -2.815 1.00 0.99 H new ATOM 0 HB3 CYS A 59 -1.592 9.307 -3.983 1.00 0.99 H new ATOM 889 N ILE A 60 -1.953 11.489 -6.341 1.00 0.90 N ATOM 890 CA ILE A 60 -1.064 12.165 -7.274 1.00 1.03 C ATOM 891 C ILE A 60 -1.948 13.132 -8.065 1.00 1.20 C ATOM 892 O ILE A 60 -2.896 13.669 -7.448 1.00 2.19 O ATOM 893 CB ILE A 60 -0.314 11.118 -8.126 1.00 0.99 C ATOM 894 CG1 ILE A 60 0.295 9.990 -7.267 1.00 0.92 C ATOM 895 CG2 ILE A 60 0.801 11.735 -8.977 1.00 1.17 C ATOM 896 CD1 ILE A 60 1.436 10.445 -6.352 1.00 1.07 C ATOM 0 H ILE A 60 -2.548 10.788 -6.783 1.00 0.90 H new ATOM 0 HA ILE A 60 -0.273 12.740 -6.793 1.00 1.03 H new ATOM 0 HB ILE A 60 -1.074 10.701 -8.786 1.00 0.99 H new ATOM 0 HG12 ILE A 60 -0.492 9.549 -6.656 1.00 0.92 H new ATOM 0 HG13 ILE A 60 0.664 9.205 -7.927 1.00 0.92 H new ATOM 0 HG21 ILE A 60 1.293 10.953 -9.554 1.00 1.17 H new ATOM 0 HG22 ILE A 60 0.374 12.473 -9.656 1.00 1.17 H new ATOM 0 HG23 ILE A 60 1.530 12.219 -8.327 1.00 1.17 H new ATOM 0 HD11 ILE A 60 1.808 9.593 -5.783 1.00 1.07 H new ATOM 0 HD12 ILE A 60 2.244 10.859 -6.956 1.00 1.07 H new ATOM 0 HD13 ILE A 60 1.069 11.208 -5.665 1.00 1.07 H new TER 908 ILE A 60