USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=13 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 1 TYR N :NH3+ 176:sc= 1.24 (180deg=0) USER MOD Set 1.2: A 44 THR OG1 : rot 141:sc= 0.88 USER MOD Single : A 1 TYR OH : rot 30:sc= 0 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -138:sc= 1.27 (180deg=1.02) USER MOD Single : A 17 SER OG : rot -87:sc= 1.99 USER MOD Single : A 18 ASN : amide:sc= -0.201 X(o=-0.2,f=-0.37) USER MOD Single : A 25 TYR OH : rot 174:sc= -0.0189 USER MOD Single : A 28 ASN : amide:sc= 0.00042 K(o=0.00042,f=-1.8!) USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00565) USER MOD Single : A 35 SER OG : rot 3:sc= 1.24 USER MOD Single : A 43 HIS : no HD1:sc= -0.381 X(o=-0.38,f=-0.15) USER MOD Single : A 48 TYR OH : rot -66:sc= 0.583 USER MOD Single : A 49 TYR OH : rot 180:sc= 0.753 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 51 SER OG : rot 139:sc= 0.646 USER MOD Single : A 52 TYR OH : rot -100:sc= 0.68 USER MOD Single : A 57 ASN : amide:sc= 0.803 K(o=0.8,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -2.791 3.316 9.752 1.00 11.00 N ATOM 2 CA TYR A 1 -2.283 4.693 9.847 1.00 9.58 C ATOM 3 C TYR A 1 -3.277 5.576 9.101 1.00 7.34 C ATOM 4 O TYR A 1 -3.911 5.093 8.174 1.00 7.12 O ATOM 5 CB TYR A 1 -0.866 4.834 9.262 1.00 10.12 C ATOM 6 CG TYR A 1 -0.280 6.242 9.249 1.00 9.23 C ATOM 7 CD1 TYR A 1 -0.488 7.121 10.332 1.00 9.76 C ATOM 8 CD2 TYR A 1 0.578 6.628 8.203 1.00 8.52 C ATOM 9 CE1 TYR A 1 0.060 8.414 10.309 1.00 9.57 C ATOM 10 CE2 TYR A 1 1.192 7.893 8.224 1.00 8.24 C ATOM 11 CZ TYR A 1 0.972 8.765 9.300 1.00 8.87 C ATOM 12 OH TYR A 1 1.625 9.961 9.358 1.00 9.25 O ATOM 0 H1 TYR A 1 -2.110 2.664 10.190 1.00 11.00 H new ATOM 0 H2 TYR A 1 -3.703 3.248 10.247 1.00 11.00 H new ATOM 0 H3 TYR A 1 -2.920 3.062 8.752 1.00 11.00 H new ATOM 0 HA TYR A 1 -2.197 4.990 10.892 1.00 9.58 H new ATOM 0 HB2 TYR A 1 -0.195 4.189 9.830 1.00 10.12 H new ATOM 0 HB3 TYR A 1 -0.879 4.459 8.239 1.00 10.12 H new ATOM 0 HD1 TYR A 1 -1.071 6.799 11.182 1.00 9.76 H new ATOM 0 HD2 TYR A 1 0.765 5.951 7.382 1.00 8.52 H new ATOM 0 HE1 TYR A 1 -0.218 9.135 11.063 1.00 9.57 H new ATOM 0 HE2 TYR A 1 1.834 8.194 7.410 1.00 8.24 H new ATOM 0 HH TYR A 1 1.743 10.224 10.295 1.00 9.25 H new ATOM 22 N ASN A 2 -3.470 6.835 9.488 1.00 6.36 N ATOM 23 CA ASN A 2 -4.444 7.679 8.798 1.00 4.76 C ATOM 24 C ASN A 2 -3.897 8.099 7.441 1.00 3.52 C ATOM 25 O ASN A 2 -4.554 7.928 6.416 1.00 3.10 O ATOM 26 CB ASN A 2 -4.832 8.890 9.647 1.00 5.35 C ATOM 27 CG ASN A 2 -5.632 8.452 10.865 1.00 6.22 C ATOM 28 OD1 ASN A 2 -6.843 8.245 10.786 1.00 6.36 O ATOM 29 ND2 ASN A 2 -4.983 8.300 12.010 1.00 7.41 N ATOM 0 H ASN A 2 -2.977 7.286 10.259 1.00 6.36 H new ATOM 0 HA ASN A 2 -5.354 7.101 8.638 1.00 4.76 H new ATOM 0 HB2 ASN A 2 -3.935 9.421 9.965 1.00 5.35 H new ATOM 0 HB3 ASN A 2 -5.420 9.587 9.050 1.00 5.35 H new ATOM 0 HD21 ASN A 2 -5.487 8.006 12.847 1.00 7.41 H new ATOM 0 HD22 ASN A 2 -3.979 8.476 12.055 1.00 7.41 H new ATOM 36 N ARG A 3 -2.687 8.659 7.422 1.00 3.59 N ATOM 37 CA ARG A 3 -2.056 9.041 6.172 1.00 3.23 C ATOM 38 C ARG A 3 -1.487 7.803 5.486 1.00 3.11 C ATOM 39 O ARG A 3 -0.288 7.567 5.504 1.00 3.42 O ATOM 40 CB ARG A 3 -1.048 10.158 6.445 1.00 4.18 C ATOM 41 CG ARG A 3 -0.355 10.570 5.151 1.00 4.83 C ATOM 42 CD ARG A 3 0.217 11.980 5.215 1.00 5.94 C ATOM 43 NE ARG A 3 0.954 12.261 6.457 1.00 7.38 N ATOM 44 CZ ARG A 3 1.840 13.260 6.586 1.00 8.78 C ATOM 45 NH1 ARG A 3 2.198 13.975 5.516 1.00 9.15 N ATOM 46 NH2 ARG A 3 2.359 13.537 7.777 1.00 10.20 N ATOM 0 H ARG A 3 -2.133 8.855 8.256 1.00 3.59 H new ATOM 0 HA ARG A 3 -2.774 9.454 5.463 1.00 3.23 H new ATOM 0 HB2 ARG A 3 -1.556 11.017 6.883 1.00 4.18 H new ATOM 0 HB3 ARG A 3 -0.308 9.821 7.171 1.00 4.18 H new ATOM 0 HG2 ARG A 3 0.448 9.866 4.933 1.00 4.83 H new ATOM 0 HG3 ARG A 3 -1.066 10.507 4.327 1.00 4.83 H new ATOM 0 HD2 ARG A 3 0.882 12.132 4.365 1.00 5.94 H new ATOM 0 HD3 ARG A 3 -0.597 12.698 5.115 1.00 5.94 H new ATOM 0 HE ARG A 3 0.782 11.663 7.265 1.00 7.38 H new ATOM 0 HH11 ARG A 3 1.798 13.761 4.602 1.00 9.15 H new ATOM 0 HH12 ARG A 3 2.872 14.735 5.612 1.00 9.15 H new ATOM 0 HH21 ARG A 3 2.084 12.990 8.593 1.00 10.20 H new ATOM 0 HH22 ARG A 3 3.033 14.296 7.876 1.00 10.20 H new ATOM 60 N LEU A 4 -2.355 7.064 4.805 1.00 2.84 N ATOM 61 CA LEU A 4 -1.990 5.856 4.089 1.00 2.73 C ATOM 62 C LEU A 4 -1.188 6.150 2.812 1.00 2.48 C ATOM 63 O LEU A 4 -0.509 5.272 2.291 1.00 2.70 O ATOM 64 CB LEU A 4 -3.261 5.070 3.750 1.00 2.80 C ATOM 65 CG LEU A 4 -4.053 4.464 4.923 1.00 3.15 C ATOM 66 CD1 LEU A 4 -5.206 3.614 4.370 1.00 3.23 C ATOM 67 CD2 LEU A 4 -3.206 3.550 5.817 1.00 3.39 C ATOM 0 H LEU A 4 -3.346 7.294 4.736 1.00 2.84 H new ATOM 0 HA LEU A 4 -1.343 5.264 4.736 1.00 2.73 H new ATOM 0 HB2 LEU A 4 -3.929 5.731 3.198 1.00 2.80 H new ATOM 0 HB3 LEU A 4 -2.986 4.260 3.075 1.00 2.80 H new ATOM 0 HG LEU A 4 -4.404 5.304 5.522 1.00 3.15 H new ATOM 0 HD11 LEU A 4 -5.770 3.183 5.197 1.00 3.23 H new ATOM 0 HD12 LEU A 4 -5.865 4.241 3.770 1.00 3.23 H new ATOM 0 HD13 LEU A 4 -4.803 2.814 3.750 1.00 3.23 H new ATOM 0 HD21 LEU A 4 -3.824 3.156 6.624 1.00 3.39 H new ATOM 0 HD22 LEU A 4 -2.813 2.724 5.224 1.00 3.39 H new ATOM 0 HD23 LEU A 4 -2.378 4.120 6.239 1.00 3.39 H new ATOM 79 N CYS A 5 -1.283 7.355 2.237 1.00 2.30 N ATOM 80 CA CYS A 5 -0.527 7.662 1.020 1.00 2.09 C ATOM 81 C CYS A 5 0.965 7.395 1.224 1.00 1.95 C ATOM 82 O CYS A 5 1.612 6.715 0.422 1.00 1.63 O ATOM 83 CB CYS A 5 -0.787 9.092 0.536 1.00 2.38 C ATOM 84 SG CYS A 5 0.230 9.625 -0.859 1.00 2.33 S ATOM 0 H CYS A 5 -1.863 8.118 2.586 1.00 2.30 H new ATOM 0 HA CYS A 5 -0.879 6.995 0.233 1.00 2.09 H new ATOM 0 HB2 CYS A 5 -1.837 9.179 0.255 1.00 2.38 H new ATOM 0 HB3 CYS A 5 -0.622 9.776 1.368 1.00 2.38 H new ATOM 89 N ILE A 6 1.484 7.924 2.327 1.00 2.33 N ATOM 90 CA ILE A 6 2.792 7.692 2.868 1.00 2.40 C ATOM 91 C ILE A 6 2.802 6.333 3.567 1.00 2.23 C ATOM 92 O ILE A 6 2.223 6.188 4.638 1.00 2.47 O ATOM 93 CB ILE A 6 3.022 8.808 3.892 1.00 2.90 C ATOM 94 CG1 ILE A 6 3.055 10.204 3.252 1.00 3.60 C ATOM 95 CG2 ILE A 6 4.367 8.598 4.604 1.00 3.23 C ATOM 96 CD1 ILE A 6 1.903 10.676 2.364 1.00 2.65 C ATOM 0 H ILE A 6 0.948 8.575 2.901 1.00 2.33 H new ATOM 0 HA ILE A 6 3.566 7.691 2.101 1.00 2.40 H new ATOM 0 HB ILE A 6 2.185 8.759 4.589 1.00 2.90 H new ATOM 0 HG12 ILE A 6 3.155 10.927 4.061 1.00 3.60 H new ATOM 0 HG13 ILE A 6 3.966 10.264 2.657 1.00 3.60 H new ATOM 0 HG21 ILE A 6 4.523 9.396 5.330 1.00 3.23 H new ATOM 0 HG22 ILE A 6 4.361 7.636 5.117 1.00 3.23 H new ATOM 0 HG23 ILE A 6 5.173 8.613 3.871 1.00 3.23 H new ATOM 0 HD11 ILE A 6 2.109 11.685 2.007 1.00 2.65 H new ATOM 0 HD12 ILE A 6 1.801 10.003 1.513 1.00 2.65 H new ATOM 0 HD13 ILE A 6 0.977 10.677 2.939 1.00 2.65 H new ATOM 108 N LYS A 7 3.530 5.368 3.013 1.00 2.19 N ATOM 109 CA LYS A 7 3.850 4.145 3.738 1.00 2.37 C ATOM 110 C LYS A 7 4.776 4.295 4.951 1.00 2.62 C ATOM 111 O LYS A 7 4.429 3.943 6.076 1.00 2.44 O ATOM 112 CB LYS A 7 4.141 2.973 2.788 1.00 2.61 C ATOM 113 CG LYS A 7 4.736 1.720 3.457 1.00 3.09 C ATOM 114 CD LYS A 7 6.217 1.482 3.084 1.00 4.11 C ATOM 115 CE LYS A 7 6.726 0.190 3.750 1.00 3.93 C ATOM 116 NZ LYS A 7 8.002 -0.319 3.216 1.00 5.50 N ATOM 0 H LYS A 7 3.908 5.410 2.067 1.00 2.19 H new ATOM 0 HA LYS A 7 2.933 3.866 4.257 1.00 2.37 H new ATOM 0 HB2 LYS A 7 3.214 2.693 2.288 1.00 2.61 H new ATOM 0 HB3 LYS A 7 4.830 3.315 2.015 1.00 2.61 H new ATOM 0 HG2 LYS A 7 4.651 1.818 4.539 1.00 3.09 H new ATOM 0 HG3 LYS A 7 4.150 0.848 3.168 1.00 3.09 H new ATOM 0 HD2 LYS A 7 6.321 1.408 2.001 1.00 4.11 H new ATOM 0 HD3 LYS A 7 6.822 2.330 3.405 1.00 4.11 H new ATOM 0 HE2 LYS A 7 6.842 0.370 4.819 1.00 3.93 H new ATOM 0 HE3 LYS A 7 5.967 -0.584 3.637 1.00 3.93 H new ATOM 0 HZ1 LYS A 7 7.949 -1.353 3.117 1.00 5.50 H new ATOM 0 HZ2 LYS A 7 8.185 0.109 2.286 1.00 5.50 H new ATOM 0 HZ3 LYS A 7 8.774 -0.073 3.868 1.00 5.50 H new ATOM 130 N PRO A 8 6.000 4.739 4.708 1.00 4.03 N ATOM 131 CA PRO A 8 7.102 4.632 5.628 1.00 4.68 C ATOM 132 C PRO A 8 6.925 5.662 6.737 1.00 3.86 C ATOM 133 O PRO A 8 7.516 6.739 6.690 1.00 4.87 O ATOM 134 CB PRO A 8 8.344 4.853 4.760 1.00 6.80 C ATOM 135 CG PRO A 8 7.844 5.682 3.571 1.00 7.22 C ATOM 136 CD PRO A 8 6.367 5.313 3.454 1.00 5.56 C ATOM 0 HA PRO A 8 7.178 3.673 6.141 1.00 4.68 H new ATOM 0 HB2 PRO A 8 9.123 5.380 5.310 1.00 6.80 H new ATOM 0 HB3 PRO A 8 8.771 3.906 4.431 1.00 6.80 H new ATOM 0 HG2 PRO A 8 7.975 6.750 3.746 1.00 7.22 H new ATOM 0 HG3 PRO A 8 8.389 5.439 2.659 1.00 7.22 H new ATOM 0 HD2 PRO A 8 5.762 6.193 3.237 1.00 5.56 H new ATOM 0 HD3 PRO A 8 6.206 4.606 2.640 1.00 5.56 H new ATOM 144 N ARG A 9 6.166 5.306 7.771 1.00 2.90 N ATOM 145 CA ARG A 9 5.881 6.212 8.881 1.00 3.36 C ATOM 146 C ARG A 9 5.411 5.482 10.147 1.00 3.02 C ATOM 147 O ARG A 9 5.282 6.106 11.199 1.00 4.18 O ATOM 148 CB ARG A 9 4.785 7.187 8.414 1.00 4.51 C ATOM 149 CG ARG A 9 4.900 8.588 9.020 1.00 6.06 C ATOM 150 CD ARG A 9 6.218 9.261 8.613 1.00 7.45 C ATOM 151 NE ARG A 9 6.151 10.728 8.736 1.00 8.68 N ATOM 152 CZ ARG A 9 6.594 11.579 7.796 1.00 10.14 C ATOM 153 NH1 ARG A 9 7.325 11.119 6.785 1.00 10.60 N ATOM 154 NH2 ARG A 9 6.296 12.875 7.837 1.00 11.49 N ATOM 0 H ARG A 9 5.733 4.387 7.863 1.00 2.90 H new ATOM 0 HA ARG A 9 6.802 6.730 9.148 1.00 3.36 H new ATOM 0 HB2 ARG A 9 4.823 7.268 7.328 1.00 4.51 H new ATOM 0 HB3 ARG A 9 3.810 6.771 8.668 1.00 4.51 H new ATOM 0 HG2 ARG A 9 4.060 9.199 8.692 1.00 6.06 H new ATOM 0 HG3 ARG A 9 4.842 8.523 10.107 1.00 6.06 H new ATOM 0 HD2 ARG A 9 7.027 8.882 9.238 1.00 7.45 H new ATOM 0 HD3 ARG A 9 6.458 8.994 7.584 1.00 7.45 H new ATOM 0 HE ARG A 9 5.744 11.120 9.585 1.00 8.68 H new ATOM 0 HH11 ARG A 9 7.546 10.125 6.727 1.00 10.60 H new ATOM 0 HH12 ARG A 9 7.664 11.760 6.068 1.00 10.60 H new ATOM 0 HH21 ARG A 9 5.719 13.242 8.594 1.00 11.49 H new ATOM 0 HH22 ARG A 9 6.644 13.502 7.111 1.00 11.49 H new ATOM 168 N ASP A 10 5.335 4.157 10.081 1.00 2.29 N ATOM 169 CA ASP A 10 5.378 3.208 11.179 1.00 2.75 C ATOM 170 C ASP A 10 5.642 1.888 10.468 1.00 2.51 C ATOM 171 O ASP A 10 6.811 1.522 10.368 1.00 3.14 O ATOM 172 CB ASP A 10 4.182 3.250 12.149 1.00 3.61 C ATOM 173 CG ASP A 10 2.802 3.246 11.536 1.00 4.71 C ATOM 174 OD1 ASP A 10 2.351 2.171 11.094 1.00 5.29 O ATOM 175 OD2 ASP A 10 2.121 4.291 11.631 1.00 5.85 O ATOM 0 H ASP A 10 5.233 3.684 9.183 1.00 2.29 H new ATOM 0 HA ASP A 10 6.155 3.437 11.908 1.00 2.75 H new ATOM 0 HB2 ASP A 10 4.258 2.393 12.818 1.00 3.61 H new ATOM 0 HB3 ASP A 10 4.277 4.144 12.765 1.00 3.61 H new ATOM 180 N TRP A 11 4.611 1.311 9.853 1.00 2.36 N ATOM 181 CA TRP A 11 4.615 0.337 8.762 1.00 1.94 C ATOM 182 C TRP A 11 6.019 0.063 8.194 1.00 1.93 C ATOM 183 O TRP A 11 6.553 0.877 7.432 1.00 2.51 O ATOM 184 CB TRP A 11 3.567 0.836 7.750 1.00 2.02 C ATOM 185 CG TRP A 11 3.278 0.043 6.518 1.00 1.66 C ATOM 186 CD1 TRP A 11 4.160 -0.536 5.682 1.00 1.57 C ATOM 187 CD2 TRP A 11 1.979 -0.352 6.021 1.00 1.56 C ATOM 188 NE1 TRP A 11 3.492 -1.163 4.651 1.00 1.47 N ATOM 189 CE2 TRP A 11 2.150 -1.193 4.897 1.00 1.30 C ATOM 190 CE3 TRP A 11 0.669 -0.117 6.446 1.00 1.84 C ATOM 191 CZ2 TRP A 11 1.086 -1.829 4.264 1.00 1.23 C ATOM 192 CZ3 TRP A 11 -0.413 -0.773 5.829 1.00 1.77 C ATOM 193 CH2 TRP A 11 -0.212 -1.569 4.709 1.00 1.45 C ATOM 0 H TRP A 11 3.657 1.536 10.134 1.00 2.36 H new ATOM 0 HA TRP A 11 4.334 -0.659 9.106 1.00 1.94 H new ATOM 0 HB2 TRP A 11 2.626 0.951 8.289 1.00 2.02 H new ATOM 0 HB3 TRP A 11 3.875 1.831 7.429 1.00 2.02 H new ATOM 0 HD1 TRP A 11 5.233 -0.513 5.801 1.00 1.57 H new ATOM 0 HE1 TRP A 11 3.939 -1.550 3.820 1.00 1.47 H new ATOM 0 HE3 TRP A 11 0.485 0.574 7.255 1.00 1.84 H new ATOM 0 HZ2 TRP A 11 1.261 -2.510 3.445 1.00 1.23 H new ATOM 0 HZ3 TRP A 11 -1.409 -0.656 6.230 1.00 1.77 H new ATOM 0 HH2 TRP A 11 -1.058 -1.986 4.183 1.00 1.45 H new ATOM 204 N ILE A 12 6.621 -1.062 8.594 1.00 1.87 N ATOM 205 CA ILE A 12 7.993 -1.464 8.294 1.00 2.02 C ATOM 206 C ILE A 12 8.097 -2.451 7.127 1.00 1.96 C ATOM 207 O ILE A 12 9.132 -3.073 6.897 1.00 2.69 O ATOM 208 CB ILE A 12 8.527 -2.053 9.618 1.00 2.25 C ATOM 209 CG1 ILE A 12 9.210 -0.959 10.433 1.00 2.79 C ATOM 210 CG2 ILE A 12 9.359 -3.334 9.567 1.00 2.08 C ATOM 211 CD1 ILE A 12 10.656 -0.688 10.016 1.00 3.03 C ATOM 0 H ILE A 12 6.135 -1.752 9.167 1.00 1.87 H new ATOM 0 HA ILE A 12 8.587 -0.616 7.954 1.00 2.02 H new ATOM 0 HB ILE A 12 7.627 -2.416 10.114 1.00 2.25 H new ATOM 0 HG12 ILE A 12 8.636 -0.037 10.339 1.00 2.79 H new ATOM 0 HG13 ILE A 12 9.192 -1.239 11.486 1.00 2.79 H new ATOM 0 HG21 ILE A 12 9.656 -3.615 10.577 1.00 2.08 H new ATOM 0 HG22 ILE A 12 8.766 -4.136 9.127 1.00 2.08 H new ATOM 0 HG23 ILE A 12 10.249 -3.166 8.960 1.00 2.08 H new ATOM 0 HD11 ILE A 12 11.073 0.102 10.641 1.00 3.03 H new ATOM 0 HD12 ILE A 12 11.246 -1.596 10.137 1.00 3.03 H new ATOM 0 HD13 ILE A 12 10.681 -0.376 8.972 1.00 3.03 H new ATOM 223 N ASP A 13 7.081 -2.505 6.286 1.00 1.95 N ATOM 224 CA ASP A 13 6.865 -3.691 5.478 1.00 2.23 C ATOM 225 C ASP A 13 7.921 -3.872 4.401 1.00 1.91 C ATOM 226 O ASP A 13 8.032 -3.039 3.495 1.00 2.73 O ATOM 227 CB ASP A 13 5.491 -3.629 4.833 1.00 3.40 C ATOM 228 CG ASP A 13 4.367 -3.616 5.843 1.00 5.50 C ATOM 229 OD1 ASP A 13 4.607 -3.143 6.970 1.00 6.53 O ATOM 230 OD2 ASP A 13 3.261 -3.997 5.424 1.00 6.62 O ATOM 0 H ASP A 13 6.403 -1.756 6.145 1.00 1.95 H new ATOM 0 HA ASP A 13 6.935 -4.548 6.147 1.00 2.23 H new ATOM 0 HB2 ASP A 13 5.426 -2.735 4.213 1.00 3.40 H new ATOM 0 HB3 ASP A 13 5.367 -4.486 4.170 1.00 3.40 H new ATOM 235 N GLU A 14 8.679 -4.959 4.500 1.00 1.32 N ATOM 236 CA GLU A 14 9.690 -5.373 3.538 1.00 1.81 C ATOM 237 C GLU A 14 9.239 -6.642 2.813 1.00 1.65 C ATOM 238 O GLU A 14 9.588 -6.829 1.647 1.00 2.29 O ATOM 239 CB GLU A 14 11.011 -5.589 4.268 1.00 2.31 C ATOM 240 CG GLU A 14 11.445 -4.290 4.969 1.00 3.36 C ATOM 241 CD GLU A 14 12.518 -3.571 4.208 1.00 4.79 C ATOM 242 OE1 GLU A 14 13.587 -4.180 4.010 1.00 5.27 O ATOM 243 OE2 GLU A 14 12.288 -2.401 3.828 1.00 6.01 O ATOM 0 H GLU A 14 8.601 -5.602 5.288 1.00 1.32 H new ATOM 0 HA GLU A 14 9.829 -4.597 2.786 1.00 1.81 H new ATOM 0 HB2 GLU A 14 10.904 -6.389 5.001 1.00 2.31 H new ATOM 0 HB3 GLU A 14 11.779 -5.904 3.561 1.00 2.31 H new ATOM 0 HG2 GLU A 14 10.582 -3.635 5.084 1.00 3.36 H new ATOM 0 HG3 GLU A 14 11.805 -4.522 5.971 1.00 3.36 H new ATOM 250 N CYS A 15 8.464 -7.475 3.515 1.00 1.22 N ATOM 251 CA CYS A 15 7.599 -8.514 2.962 1.00 1.16 C ATOM 252 C CYS A 15 7.085 -8.137 1.582 1.00 1.40 C ATOM 253 O CYS A 15 6.703 -6.992 1.332 1.00 1.59 O ATOM 254 CB CYS A 15 6.378 -8.744 3.857 1.00 1.08 C ATOM 255 SG CYS A 15 5.560 -7.215 4.318 1.00 2.91 S ATOM 0 H CYS A 15 8.423 -7.439 4.534 1.00 1.22 H new ATOM 0 HA CYS A 15 8.206 -9.417 2.900 1.00 1.16 H new ATOM 0 HB2 CYS A 15 5.669 -9.389 3.338 1.00 1.08 H new ATOM 0 HB3 CYS A 15 6.688 -9.272 4.759 1.00 1.08 H new ATOM 260 N ASP A 16 7.105 -9.114 0.680 1.00 1.67 N ATOM 261 CA ASP A 16 6.626 -8.969 -0.680 1.00 1.96 C ATOM 262 C ASP A 16 5.518 -9.985 -0.922 1.00 1.64 C ATOM 263 O ASP A 16 4.881 -10.452 0.026 1.00 1.44 O ATOM 264 CB ASP A 16 7.806 -9.119 -1.648 1.00 2.79 C ATOM 265 CG ASP A 16 7.605 -8.342 -2.926 1.00 3.75 C ATOM 266 OD1 ASP A 16 7.255 -7.146 -2.845 1.00 4.72 O ATOM 267 OD2 ASP A 16 7.884 -8.913 -4.001 1.00 4.31 O ATOM 0 H ASP A 16 7.464 -10.047 0.884 1.00 1.67 H new ATOM 0 HA ASP A 16 6.200 -7.980 -0.850 1.00 1.96 H new ATOM 0 HB2 ASP A 16 8.719 -8.779 -1.159 1.00 2.79 H new ATOM 0 HB3 ASP A 16 7.946 -10.174 -1.885 1.00 2.79 H new ATOM 272 N SER A 17 5.279 -10.335 -2.181 1.00 1.77 N ATOM 273 CA SER A 17 4.130 -11.144 -2.536 1.00 1.75 C ATOM 274 C SER A 17 4.137 -12.498 -1.833 1.00 1.84 C ATOM 275 O SER A 17 5.193 -13.015 -1.472 1.00 1.99 O ATOM 276 CB SER A 17 4.018 -11.274 -4.058 1.00 1.95 C ATOM 277 OG SER A 17 4.729 -10.239 -4.722 1.00 3.12 O ATOM 0 H SER A 17 5.869 -10.069 -2.970 1.00 1.77 H new ATOM 0 HA SER A 17 3.236 -10.632 -2.180 1.00 1.75 H new ATOM 0 HB2 SER A 17 4.407 -12.243 -4.371 1.00 1.95 H new ATOM 0 HB3 SER A 17 2.969 -11.242 -4.351 1.00 1.95 H new ATOM 0 HG SER A 17 4.149 -9.455 -4.821 1.00 3.12 H new ATOM 283 N ASN A 18 2.951 -13.074 -1.641 1.00 1.94 N ATOM 284 CA ASN A 18 2.754 -14.377 -1.017 1.00 2.16 C ATOM 285 C ASN A 18 3.411 -14.555 0.357 1.00 2.04 C ATOM 286 O ASN A 18 3.509 -15.696 0.811 1.00 2.46 O ATOM 287 CB ASN A 18 3.053 -15.537 -1.985 1.00 2.51 C ATOM 288 CG ASN A 18 4.536 -15.762 -2.276 1.00 4.20 C ATOM 289 OD1 ASN A 18 5.009 -15.459 -3.371 1.00 5.60 O ATOM 290 ND2 ASN A 18 5.293 -16.294 -1.327 1.00 4.73 N ATOM 0 H ASN A 18 2.077 -12.632 -1.924 1.00 1.94 H new ATOM 0 HA ASN A 18 1.688 -14.411 -0.791 1.00 2.16 H new ATOM 0 HB2 ASN A 18 2.635 -16.454 -1.571 1.00 2.51 H new ATOM 0 HB3 ASN A 18 2.537 -15.348 -2.926 1.00 2.51 H new ATOM 0 HD21 ASN A 18 6.285 -16.459 -1.498 1.00 4.73 H new ATOM 0 HD22 ASN A 18 4.884 -16.539 -0.425 1.00 4.73 H new ATOM 297 N GLU A 19 3.779 -13.473 1.057 1.00 1.80 N ATOM 298 CA GLU A 19 3.945 -13.522 2.507 1.00 1.50 C ATOM 299 C GLU A 19 2.556 -13.311 3.124 1.00 1.58 C ATOM 300 O GLU A 19 1.537 -13.512 2.458 1.00 2.92 O ATOM 301 CB GLU A 19 4.987 -12.493 2.994 1.00 1.75 C ATOM 302 CG GLU A 19 5.757 -13.037 4.216 1.00 2.10 C ATOM 303 CD GLU A 19 6.657 -12.008 4.869 1.00 3.79 C ATOM 304 OE1 GLU A 19 7.715 -11.727 4.266 1.00 4.51 O ATOM 305 OE2 GLU A 19 6.315 -11.551 5.980 1.00 5.12 O ATOM 0 H GLU A 19 3.965 -12.561 0.641 1.00 1.80 H new ATOM 0 HA GLU A 19 4.341 -14.487 2.824 1.00 1.50 H new ATOM 0 HB2 GLU A 19 5.686 -12.266 2.189 1.00 1.75 H new ATOM 0 HB3 GLU A 19 4.489 -11.560 3.257 1.00 1.75 H new ATOM 0 HG2 GLU A 19 5.042 -13.403 4.953 1.00 2.10 H new ATOM 0 HG3 GLU A 19 6.360 -13.891 3.906 1.00 2.10 H new ATOM 312 N GLY A 20 2.490 -12.881 4.381 1.00 1.62 N ATOM 313 CA GLY A 20 1.242 -12.724 5.108 1.00 1.95 C ATOM 314 C GLY A 20 0.553 -11.412 4.765 1.00 1.55 C ATOM 315 O GLY A 20 0.315 -10.588 5.648 1.00 2.61 O ATOM 0 H GLY A 20 3.314 -12.630 4.927 1.00 1.62 H new ATOM 0 HA2 GLY A 20 0.578 -13.556 4.875 1.00 1.95 H new ATOM 0 HA3 GLY A 20 1.438 -12.763 6.180 1.00 1.95 H new ATOM 319 N GLY A 21 0.235 -11.229 3.488 1.00 1.40 N ATOM 320 CA GLY A 21 -0.301 -9.991 2.955 1.00 1.33 C ATOM 321 C GLY A 21 -1.087 -10.243 1.677 1.00 1.37 C ATOM 322 O GLY A 21 -0.743 -11.142 0.905 1.00 1.66 O ATOM 0 H GLY A 21 0.347 -11.957 2.782 1.00 1.40 H new ATOM 0 HA2 GLY A 21 -0.947 -9.521 3.697 1.00 1.33 H new ATOM 0 HA3 GLY A 21 0.513 -9.295 2.754 1.00 1.33 H new ATOM 326 N GLU A 22 -2.138 -9.455 1.458 1.00 1.38 N ATOM 327 CA GLU A 22 -2.706 -9.207 0.145 1.00 1.45 C ATOM 328 C GLU A 22 -2.026 -7.942 -0.377 1.00 1.26 C ATOM 329 O GLU A 22 -1.282 -7.276 0.351 1.00 1.18 O ATOM 330 CB GLU A 22 -4.238 -9.054 0.237 1.00 1.75 C ATOM 331 CG GLU A 22 -4.899 -8.862 -1.134 1.00 2.49 C ATOM 332 CD GLU A 22 -6.362 -9.235 -1.187 1.00 2.69 C ATOM 333 OE1 GLU A 22 -7.023 -9.273 -0.126 1.00 2.86 O ATOM 334 OE2 GLU A 22 -6.833 -9.412 -2.334 1.00 3.66 O ATOM 0 H GLU A 22 -2.625 -8.963 2.208 1.00 1.38 H new ATOM 0 HA GLU A 22 -2.533 -10.038 -0.539 1.00 1.45 H new ATOM 0 HB2 GLU A 22 -4.659 -9.937 0.718 1.00 1.75 H new ATOM 0 HB3 GLU A 22 -4.476 -8.201 0.873 1.00 1.75 H new ATOM 0 HG2 GLU A 22 -4.793 -7.818 -1.430 1.00 2.49 H new ATOM 0 HG3 GLU A 22 -4.359 -9.459 -1.869 1.00 2.49 H new ATOM 341 N ARG A 23 -2.271 -7.625 -1.646 1.00 1.28 N ATOM 342 CA ARG A 23 -1.752 -6.422 -2.239 1.00 1.21 C ATOM 343 C ARG A 23 -2.420 -5.192 -1.637 1.00 0.97 C ATOM 344 O ARG A 23 -3.531 -5.247 -1.107 1.00 1.08 O ATOM 345 CB ARG A 23 -1.927 -6.434 -3.766 1.00 1.47 C ATOM 346 CG ARG A 23 -0.542 -6.536 -4.382 1.00 1.70 C ATOM 347 CD ARG A 23 -0.559 -6.522 -5.903 1.00 2.42 C ATOM 348 NE ARG A 23 0.778 -6.257 -6.435 1.00 2.18 N ATOM 349 CZ ARG A 23 1.029 -5.847 -7.680 1.00 2.87 C ATOM 350 NH1 ARG A 23 0.028 -5.751 -8.554 1.00 3.53 N ATOM 351 NH2 ARG A 23 2.268 -5.521 -8.027 1.00 3.85 N ATOM 0 H ARG A 23 -2.831 -8.197 -2.277 1.00 1.28 H new ATOM 0 HA ARG A 23 -0.685 -6.379 -2.022 1.00 1.21 H new ATOM 0 HB2 ARG A 23 -2.547 -7.276 -4.075 1.00 1.47 H new ATOM 0 HB3 ARG A 23 -2.430 -5.527 -4.102 1.00 1.47 H new ATOM 0 HG2 ARG A 23 0.069 -5.707 -4.024 1.00 1.70 H new ATOM 0 HG3 ARG A 23 -0.066 -7.455 -4.039 1.00 1.70 H new ATOM 0 HD2 ARG A 23 -0.920 -7.480 -6.276 1.00 2.42 H new ATOM 0 HD3 ARG A 23 -1.254 -5.760 -6.256 1.00 2.42 H new ATOM 0 HE ARG A 23 1.573 -6.395 -5.811 1.00 2.18 H new ATOM 0 HH11 ARG A 23 -0.922 -5.990 -8.270 1.00 3.53 H new ATOM 0 HH12 ARG A 23 0.212 -5.438 -9.507 1.00 3.53 H new ATOM 0 HH21 ARG A 23 3.022 -5.585 -7.344 1.00 3.85 H new ATOM 0 HH22 ARG A 23 2.466 -5.207 -8.977 1.00 3.85 H new ATOM 365 N ALA A 24 -1.753 -4.059 -1.795 1.00 1.02 N ATOM 366 CA ALA A 24 -2.284 -2.742 -1.530 1.00 0.86 C ATOM 367 C ALA A 24 -1.504 -1.771 -2.423 1.00 0.86 C ATOM 368 O ALA A 24 -0.654 -2.212 -3.202 1.00 1.32 O ATOM 369 CB ALA A 24 -2.162 -2.460 -0.033 1.00 0.91 C ATOM 0 H ALA A 24 -0.788 -4.037 -2.125 1.00 1.02 H new ATOM 0 HA ALA A 24 -3.343 -2.638 -1.766 1.00 0.86 H new ATOM 0 HB1 ALA A 24 -2.559 -1.468 0.184 1.00 0.91 H new ATOM 0 HB2 ALA A 24 -2.727 -3.207 0.525 1.00 0.91 H new ATOM 0 HB3 ALA A 24 -1.113 -2.503 0.261 1.00 0.91 H new ATOM 375 N TYR A 25 -1.800 -0.471 -2.376 1.00 0.55 N ATOM 376 CA TYR A 25 -1.164 0.505 -3.255 1.00 0.55 C ATOM 377 C TYR A 25 -0.938 1.815 -2.490 1.00 0.52 C ATOM 378 O TYR A 25 -1.887 2.427 -2.002 1.00 0.51 O ATOM 379 CB TYR A 25 -2.035 0.678 -4.511 1.00 0.56 C ATOM 380 CG TYR A 25 -2.043 -0.506 -5.465 1.00 0.65 C ATOM 381 CD1 TYR A 25 -2.947 -1.566 -5.270 1.00 0.78 C ATOM 382 CD2 TYR A 25 -1.136 -0.560 -6.540 1.00 0.79 C ATOM 383 CE1 TYR A 25 -2.922 -2.688 -6.115 1.00 0.97 C ATOM 384 CE2 TYR A 25 -1.134 -1.667 -7.405 1.00 0.97 C ATOM 385 CZ TYR A 25 -2.021 -2.732 -7.186 1.00 1.04 C ATOM 386 OH TYR A 25 -2.047 -3.774 -8.061 1.00 1.35 O ATOM 0 H TYR A 25 -2.482 -0.070 -1.732 1.00 0.55 H new ATOM 0 HA TYR A 25 -0.182 0.163 -3.582 1.00 0.55 H new ATOM 0 HB2 TYR A 25 -3.060 0.878 -4.198 1.00 0.56 H new ATOM 0 HB3 TYR A 25 -1.690 1.558 -5.054 1.00 0.56 H new ATOM 0 HD1 TYR A 25 -3.665 -1.517 -4.465 1.00 0.78 H new ATOM 0 HD2 TYR A 25 -0.441 0.251 -6.700 1.00 0.79 H new ATOM 0 HE1 TYR A 25 -3.595 -3.514 -5.939 1.00 0.97 H new ATOM 0 HE2 TYR A 25 -0.449 -1.698 -8.239 1.00 0.97 H new ATOM 0 HH TYR A 25 -1.423 -3.600 -8.796 1.00 1.35 H new ATOM 396 N PHE A 26 0.324 2.241 -2.401 1.00 0.67 N ATOM 397 CA PHE A 26 0.861 3.350 -1.595 1.00 0.81 C ATOM 398 C PHE A 26 1.538 4.285 -2.556 1.00 0.78 C ATOM 399 O PHE A 26 1.364 4.093 -3.748 1.00 1.02 O ATOM 400 CB PHE A 26 1.875 2.871 -0.556 1.00 1.29 C ATOM 401 CG PHE A 26 1.328 1.822 0.365 1.00 1.86 C ATOM 402 CD1 PHE A 26 -0.052 1.627 0.463 1.00 1.43 C ATOM 403 CD2 PHE A 26 2.189 0.922 0.997 1.00 3.69 C ATOM 404 CE1 PHE A 26 -0.533 0.381 0.850 1.00 2.02 C ATOM 405 CE2 PHE A 26 1.645 -0.120 1.754 1.00 4.15 C ATOM 406 CZ PHE A 26 0.288 -0.447 1.610 1.00 3.11 C ATOM 0 H PHE A 26 1.063 1.783 -2.935 1.00 0.67 H new ATOM 0 HA PHE A 26 0.051 3.830 -1.046 1.00 0.81 H new ATOM 0 HB2 PHE A 26 2.751 2.474 -1.069 1.00 1.29 H new ATOM 0 HB3 PHE A 26 2.211 3.724 0.034 1.00 1.29 H new ATOM 0 HD1 PHE A 26 -0.736 2.433 0.241 1.00 1.43 H new ATOM 0 HD2 PHE A 26 3.259 1.029 0.902 1.00 3.69 H new ATOM 0 HE1 PHE A 26 -1.525 0.062 0.566 1.00 2.02 H new ATOM 0 HE2 PHE A 26 2.266 -0.670 2.446 1.00 4.15 H new ATOM 0 HZ PHE A 26 -0.114 -1.330 2.083 1.00 3.11 H new ATOM 416 N ARG A 27 2.295 5.280 -2.105 1.00 1.09 N ATOM 417 CA ARG A 27 2.826 6.251 -3.040 1.00 1.09 C ATOM 418 C ARG A 27 4.033 6.891 -2.378 1.00 1.08 C ATOM 419 O ARG A 27 4.062 8.049 -1.959 1.00 2.14 O ATOM 420 CB ARG A 27 1.818 7.380 -3.311 1.00 1.63 C ATOM 421 CG ARG A 27 0.430 7.044 -3.863 1.00 3.38 C ATOM 422 CD ARG A 27 -0.587 6.630 -2.780 1.00 5.22 C ATOM 423 NE ARG A 27 -1.970 6.869 -3.201 1.00 6.89 N ATOM 424 CZ ARG A 27 -3.033 6.894 -2.389 1.00 8.42 C ATOM 425 NH1 ARG A 27 -2.925 6.544 -1.114 1.00 8.99 N ATOM 426 NH2 ARG A 27 -4.205 7.299 -2.860 1.00 9.80 N ATOM 0 H ARG A 27 2.546 5.429 -1.128 1.00 1.09 H new ATOM 0 HA ARG A 27 3.061 5.748 -3.978 1.00 1.09 H new ATOM 0 HB2 ARG A 27 1.674 7.919 -2.375 1.00 1.63 H new ATOM 0 HB3 ARG A 27 2.287 8.074 -4.009 1.00 1.63 H new ATOM 0 HG2 ARG A 27 0.043 7.910 -4.399 1.00 3.38 H new ATOM 0 HG3 ARG A 27 0.524 6.236 -4.588 1.00 3.38 H new ATOM 0 HD2 ARG A 27 -0.457 5.573 -2.547 1.00 5.22 H new ATOM 0 HD3 ARG A 27 -0.386 7.186 -1.864 1.00 5.22 H new ATOM 0 HE ARG A 27 -2.136 7.029 -4.195 1.00 6.89 H new ATOM 0 HH11 ARG A 27 -2.022 6.251 -0.740 1.00 8.99 H new ATOM 0 HH12 ARG A 27 -3.745 6.568 -0.507 1.00 8.99 H new ATOM 0 HH21 ARG A 27 -4.291 7.588 -3.834 1.00 9.80 H new ATOM 0 HH22 ARG A 27 -5.021 7.321 -2.248 1.00 9.80 H new ATOM 440 N ASN A 28 5.058 6.056 -2.315 1.00 1.70 N ATOM 441 CA ASN A 28 6.363 6.358 -1.762 1.00 2.20 C ATOM 442 C ASN A 28 7.468 6.015 -2.740 1.00 2.81 C ATOM 443 O ASN A 28 7.195 5.756 -3.909 1.00 3.63 O ATOM 444 CB ASN A 28 6.593 5.655 -0.437 1.00 4.10 C ATOM 445 CG ASN A 28 6.761 4.143 -0.569 1.00 5.57 C ATOM 446 OD1 ASN A 28 5.924 3.484 -1.173 1.00 6.34 O ATOM 447 ND2 ASN A 28 7.808 3.579 0.021 1.00 6.81 N ATOM 0 H ASN A 28 4.996 5.101 -2.667 1.00 1.70 H new ATOM 0 HA ASN A 28 6.386 7.432 -1.578 1.00 2.20 H new ATOM 0 HB2 ASN A 28 7.482 6.071 0.036 1.00 4.10 H new ATOM 0 HB3 ASN A 28 5.753 5.862 0.226 1.00 4.10 H new ATOM 0 HD21 ASN A 28 7.933 2.568 -0.021 1.00 6.81 H new ATOM 0 HD22 ASN A 28 8.487 4.157 0.516 1.00 6.81 H new ATOM 454 N GLY A 29 8.718 6.184 -2.299 1.00 3.23 N ATOM 455 CA GLY A 29 9.900 6.164 -3.139 1.00 4.44 C ATOM 456 C GLY A 29 10.026 7.468 -3.927 1.00 3.47 C ATOM 457 O GLY A 29 11.126 7.879 -4.293 1.00 4.14 O ATOM 0 H GLY A 29 8.933 6.343 -1.315 1.00 3.23 H new ATOM 0 HA2 GLY A 29 10.787 6.019 -2.523 1.00 4.44 H new ATOM 0 HA3 GLY A 29 9.848 5.321 -3.828 1.00 4.44 H new ATOM 461 N LYS A 30 8.895 8.110 -4.225 1.00 2.36 N ATOM 462 CA LYS A 30 8.796 9.154 -5.240 1.00 2.18 C ATOM 463 C LYS A 30 7.592 10.059 -5.032 1.00 2.67 C ATOM 464 O LYS A 30 7.678 11.271 -5.213 1.00 3.08 O ATOM 465 CB LYS A 30 8.648 8.537 -6.641 1.00 2.55 C ATOM 466 CG LYS A 30 9.796 7.617 -7.062 1.00 3.47 C ATOM 467 CD LYS A 30 9.617 7.231 -8.535 1.00 4.68 C ATOM 468 CE LYS A 30 10.810 6.406 -9.024 1.00 5.14 C ATOM 469 NZ LYS A 30 10.881 5.075 -8.389 1.00 5.67 N ATOM 0 H LYS A 30 8.009 7.914 -3.759 1.00 2.36 H new ATOM 0 HA LYS A 30 9.713 9.737 -5.152 1.00 2.18 H new ATOM 0 HB2 LYS A 30 7.717 7.972 -6.677 1.00 2.55 H new ATOM 0 HB3 LYS A 30 8.561 9.343 -7.370 1.00 2.55 H new ATOM 0 HG2 LYS A 30 10.752 8.120 -6.919 1.00 3.47 H new ATOM 0 HG3 LYS A 30 9.809 6.723 -6.438 1.00 3.47 H new ATOM 0 HD2 LYS A 30 8.697 6.659 -8.658 1.00 4.68 H new ATOM 0 HD3 LYS A 30 9.516 8.130 -9.143 1.00 4.68 H new ATOM 0 HE2 LYS A 30 10.744 6.285 -10.105 1.00 5.14 H new ATOM 0 HE3 LYS A 30 11.732 6.951 -8.820 1.00 5.14 H new ATOM 0 HZ1 LYS A 30 11.686 4.546 -8.780 1.00 5.67 H new ATOM 0 HZ2 LYS A 30 11.006 5.186 -7.363 1.00 5.67 H new ATOM 0 HZ3 LYS A 30 10.001 4.554 -8.576 1.00 5.67 H new ATOM 483 N GLY A 31 6.453 9.426 -4.767 1.00 3.13 N ATOM 484 CA GLY A 31 5.149 10.010 -5.027 1.00 3.89 C ATOM 485 C GLY A 31 4.690 9.387 -6.344 1.00 2.88 C ATOM 486 O GLY A 31 4.370 10.051 -7.329 1.00 3.14 O ATOM 0 H GLY A 31 6.413 8.490 -4.364 1.00 3.13 H new ATOM 0 HA2 GLY A 31 4.450 9.788 -4.221 1.00 3.89 H new ATOM 0 HA3 GLY A 31 5.211 11.095 -5.105 1.00 3.89 H new ATOM 490 N GLY A 32 4.710 8.063 -6.369 1.00 2.10 N ATOM 491 CA GLY A 32 4.245 7.215 -7.443 1.00 1.39 C ATOM 492 C GLY A 32 3.986 5.884 -6.758 1.00 1.31 C ATOM 493 O GLY A 32 4.646 5.603 -5.754 1.00 1.97 O ATOM 0 H GLY A 32 5.077 7.522 -5.586 1.00 2.10 H new ATOM 0 HA2 GLY A 32 3.341 7.611 -7.904 1.00 1.39 H new ATOM 0 HA3 GLY A 32 4.991 7.122 -8.232 1.00 1.39 H new ATOM 497 N CYS A 33 2.978 5.128 -7.188 1.00 0.91 N ATOM 498 CA CYS A 33 2.577 3.953 -6.433 1.00 1.16 C ATOM 499 C CYS A 33 3.496 2.825 -6.822 1.00 1.34 C ATOM 500 O CYS A 33 3.670 2.577 -8.017 1.00 1.47 O ATOM 501 CB CYS A 33 1.124 3.491 -6.711 1.00 1.29 C ATOM 502 SG CYS A 33 -0.261 4.660 -6.698 1.00 1.64 S ATOM 0 H CYS A 33 2.438 5.305 -8.035 1.00 0.91 H new ATOM 0 HA CYS A 33 2.634 4.216 -5.377 1.00 1.16 H new ATOM 0 HB2 CYS A 33 1.126 3.013 -7.691 1.00 1.29 H new ATOM 0 HB3 CYS A 33 0.892 2.717 -5.979 1.00 1.29 H new ATOM 507 N ASP A 34 4.038 2.123 -5.829 1.00 1.63 N ATOM 508 CA ASP A 34 4.856 0.941 -6.093 1.00 2.02 C ATOM 509 C ASP A 34 4.205 -0.230 -5.372 1.00 1.93 C ATOM 510 O ASP A 34 4.830 -0.881 -4.536 1.00 3.28 O ATOM 511 CB ASP A 34 6.331 1.188 -5.725 1.00 2.76 C ATOM 512 CG ASP A 34 7.054 2.127 -6.683 1.00 3.27 C ATOM 513 OD1 ASP A 34 6.670 2.231 -7.867 1.00 4.22 O ATOM 514 OD2 ASP A 34 8.032 2.781 -6.276 1.00 3.69 O ATOM 0 H ASP A 34 3.927 2.350 -4.841 1.00 1.63 H new ATOM 0 HA ASP A 34 4.892 0.704 -7.156 1.00 2.02 H new ATOM 0 HB2 ASP A 34 6.380 1.603 -4.718 1.00 2.76 H new ATOM 0 HB3 ASP A 34 6.855 0.233 -5.702 1.00 2.76 H new ATOM 519 N SER A 35 2.930 -0.463 -5.704 1.00 1.80 N ATOM 520 CA SER A 35 1.992 -1.344 -5.019 1.00 1.65 C ATOM 521 C SER A 35 2.263 -1.389 -3.511 1.00 1.82 C ATOM 522 O SER A 35 2.515 -0.342 -2.912 1.00 2.94 O ATOM 523 CB SER A 35 1.920 -2.715 -5.717 1.00 1.41 C ATOM 524 OG SER A 35 0.827 -3.495 -5.261 1.00 2.81 O ATOM 0 H SER A 35 2.503 -0.009 -6.512 1.00 1.80 H new ATOM 0 HA SER A 35 0.985 -0.934 -5.098 1.00 1.65 H new ATOM 0 HB2 SER A 35 1.834 -2.568 -6.794 1.00 1.41 H new ATOM 0 HB3 SER A 35 2.849 -3.258 -5.543 1.00 1.41 H new ATOM 0 HG SER A 35 0.305 -2.979 -4.611 1.00 2.81 H new ATOM 530 N PHE A 36 2.191 -2.596 -2.953 1.00 1.49 N ATOM 531 CA PHE A 36 2.552 -3.076 -1.636 1.00 1.56 C ATOM 532 C PHE A 36 1.943 -4.424 -1.346 1.00 1.31 C ATOM 533 O PHE A 36 0.970 -4.800 -1.985 1.00 1.50 O ATOM 534 CB PHE A 36 2.286 -2.123 -0.472 1.00 2.15 C ATOM 535 CG PHE A 36 3.578 -1.819 0.228 1.00 1.05 C ATOM 536 CD1 PHE A 36 4.515 -0.942 -0.344 1.00 1.62 C ATOM 537 CD2 PHE A 36 3.960 -2.694 1.260 1.00 2.43 C ATOM 538 CE1 PHE A 36 5.834 -0.954 0.121 1.00 2.79 C ATOM 539 CE2 PHE A 36 5.314 -2.869 1.537 1.00 4.13 C ATOM 540 CZ PHE A 36 6.238 -1.972 1.000 1.00 4.15 C ATOM 0 H PHE A 36 1.821 -3.369 -3.507 1.00 1.49 H new ATOM 0 HA PHE A 36 3.637 -3.156 -1.694 1.00 1.56 H new ATOM 0 HB2 PHE A 36 1.832 -1.202 -0.838 1.00 2.15 H new ATOM 0 HB3 PHE A 36 1.578 -2.572 0.225 1.00 2.15 H new ATOM 0 HD1 PHE A 36 4.220 -0.267 -1.133 1.00 1.62 H new ATOM 0 HD2 PHE A 36 3.212 -3.224 1.831 1.00 2.43 H new ATOM 0 HE1 PHE A 36 6.532 -0.191 -0.191 1.00 2.79 H new ATOM 0 HE2 PHE A 36 5.644 -3.688 2.159 1.00 4.13 H new ATOM 0 HZ PHE A 36 7.281 -2.062 1.265 1.00 4.15 H new ATOM 550 N TRP A 37 2.532 -5.105 -0.371 1.00 1.19 N ATOM 551 CA TRP A 37 2.159 -6.387 0.174 1.00 1.06 C ATOM 552 C TRP A 37 2.220 -6.179 1.678 1.00 1.00 C ATOM 553 O TRP A 37 3.300 -5.870 2.176 1.00 1.07 O ATOM 554 CB TRP A 37 3.233 -7.371 -0.284 1.00 1.27 C ATOM 555 CG TRP A 37 3.333 -7.446 -1.772 1.00 1.94 C ATOM 556 CD1 TRP A 37 4.188 -6.755 -2.557 1.00 2.77 C ATOM 557 CD2 TRP A 37 2.464 -8.176 -2.673 1.00 2.10 C ATOM 558 NE1 TRP A 37 3.908 -7.014 -3.881 1.00 3.45 N ATOM 559 CE2 TRP A 37 2.864 -7.902 -4.011 1.00 3.03 C ATOM 560 CE3 TRP A 37 1.370 -9.041 -2.487 1.00 1.66 C ATOM 561 CZ2 TRP A 37 2.212 -8.471 -5.112 1.00 3.36 C ATOM 562 CZ3 TRP A 37 0.771 -9.678 -3.584 1.00 2.01 C ATOM 563 CH2 TRP A 37 1.187 -9.400 -4.894 1.00 2.86 C ATOM 0 H TRP A 37 3.359 -4.732 0.095 1.00 1.19 H new ATOM 0 HA TRP A 37 1.181 -6.759 -0.130 1.00 1.06 H new ATOM 0 HB2 TRP A 37 4.197 -7.072 0.128 1.00 1.27 H new ATOM 0 HB3 TRP A 37 3.009 -8.361 0.114 1.00 1.27 H new ATOM 0 HD1 TRP A 37 4.970 -6.101 -2.202 1.00 2.77 H new ATOM 0 HE1 TRP A 37 4.411 -6.600 -4.666 1.00 3.45 H new ATOM 0 HE3 TRP A 37 0.988 -9.216 -1.492 1.00 1.66 H new ATOM 0 HZ2 TRP A 37 2.496 -8.197 -6.117 1.00 3.36 H new ATOM 0 HZ3 TRP A 37 -0.022 -10.392 -3.417 1.00 2.01 H new ATOM 0 HH2 TRP A 37 0.720 -9.899 -5.730 1.00 2.86 H new ATOM 574 N ILE A 38 1.089 -6.216 2.380 1.00 1.01 N ATOM 575 CA ILE A 38 1.105 -5.758 3.765 1.00 1.00 C ATOM 576 C ILE A 38 1.675 -6.887 4.627 1.00 1.20 C ATOM 577 O ILE A 38 1.202 -8.020 4.549 1.00 2.51 O ATOM 578 CB ILE A 38 -0.303 -5.361 4.272 1.00 1.01 C ATOM 579 CG1 ILE A 38 -1.088 -4.510 3.254 1.00 0.94 C ATOM 580 CG2 ILE A 38 -0.157 -4.666 5.642 1.00 1.09 C ATOM 581 CD1 ILE A 38 -2.552 -4.288 3.654 1.00 1.07 C ATOM 0 H ILE A 38 0.188 -6.543 2.032 1.00 1.01 H new ATOM 0 HA ILE A 38 1.722 -4.862 3.831 1.00 1.00 H new ATOM 0 HB ILE A 38 -0.902 -6.264 4.393 1.00 1.01 H new ATOM 0 HG12 ILE A 38 -0.598 -3.543 3.144 1.00 0.94 H new ATOM 0 HG13 ILE A 38 -1.054 -4.998 2.280 1.00 0.94 H new ATOM 0 HG21 ILE A 38 -1.142 -4.380 6.012 1.00 1.09 H new ATOM 0 HG22 ILE A 38 0.312 -5.350 6.349 1.00 1.09 H new ATOM 0 HG23 ILE A 38 0.462 -3.776 5.534 1.00 1.09 H new ATOM 0 HD11 ILE A 38 -3.048 -3.682 2.896 1.00 1.07 H new ATOM 0 HD12 ILE A 38 -3.057 -5.251 3.737 1.00 1.07 H new ATOM 0 HD13 ILE A 38 -2.593 -3.773 4.614 1.00 1.07 H new ATOM 593 N CYS A 39 2.662 -6.614 5.465 1.00 0.88 N ATOM 594 CA CYS A 39 3.226 -7.593 6.384 1.00 0.90 C ATOM 595 C CYS A 39 2.151 -7.996 7.381 1.00 1.06 C ATOM 596 O CYS A 39 1.197 -7.255 7.619 1.00 1.25 O ATOM 597 CB CYS A 39 4.412 -6.988 7.150 1.00 1.15 C ATOM 598 SG CYS A 39 6.009 -7.184 6.358 1.00 1.59 S ATOM 0 H CYS A 39 3.100 -5.695 5.528 1.00 0.88 H new ATOM 0 HA CYS A 39 3.574 -8.458 5.819 1.00 0.90 H new ATOM 0 HB2 CYS A 39 4.225 -5.924 7.297 1.00 1.15 H new ATOM 0 HB3 CYS A 39 4.456 -7.444 8.139 1.00 1.15 H new ATOM 603 N PRO A 40 2.276 -9.167 8.006 1.00 1.12 N ATOM 604 CA PRO A 40 1.329 -9.566 9.022 1.00 1.25 C ATOM 605 C PRO A 40 1.460 -8.667 10.256 1.00 1.35 C ATOM 606 O PRO A 40 0.461 -8.370 10.904 1.00 1.53 O ATOM 607 CB PRO A 40 1.611 -11.044 9.288 1.00 1.43 C ATOM 608 CG PRO A 40 3.034 -11.288 8.778 1.00 1.47 C ATOM 609 CD PRO A 40 3.291 -10.174 7.759 1.00 1.16 C ATOM 0 HA PRO A 40 0.291 -9.449 8.712 1.00 1.25 H new ATOM 0 HB2 PRO A 40 1.530 -11.274 10.350 1.00 1.43 H new ATOM 0 HB3 PRO A 40 0.894 -11.680 8.769 1.00 1.43 H new ATOM 0 HG2 PRO A 40 3.756 -11.250 9.593 1.00 1.47 H new ATOM 0 HG3 PRO A 40 3.124 -12.272 8.317 1.00 1.47 H new ATOM 0 HD2 PRO A 40 4.291 -9.758 7.879 1.00 1.16 H new ATOM 0 HD3 PRO A 40 3.224 -10.554 6.740 1.00 1.16 H new ATOM 617 N GLU A 41 2.676 -8.249 10.615 1.00 1.33 N ATOM 618 CA GLU A 41 2.916 -7.523 11.843 1.00 1.44 C ATOM 619 C GLU A 41 2.253 -6.142 11.861 1.00 1.37 C ATOM 620 O GLU A 41 1.651 -5.765 12.869 1.00 1.64 O ATOM 621 CB GLU A 41 4.429 -7.455 12.092 1.00 1.59 C ATOM 622 CG GLU A 41 4.684 -6.975 13.521 1.00 2.05 C ATOM 623 CD GLU A 41 6.026 -7.394 14.074 1.00 2.24 C ATOM 624 OE1 GLU A 41 6.874 -7.886 13.302 1.00 3.00 O ATOM 625 OE2 GLU A 41 6.178 -7.317 15.310 1.00 2.93 O ATOM 0 H GLU A 41 3.514 -8.409 10.057 1.00 1.33 H new ATOM 0 HA GLU A 41 2.445 -8.063 12.664 1.00 1.44 H new ATOM 0 HB2 GLU A 41 4.879 -8.436 11.940 1.00 1.59 H new ATOM 0 HB3 GLU A 41 4.897 -6.776 11.379 1.00 1.59 H new ATOM 0 HG2 GLU A 41 4.614 -5.888 13.547 1.00 2.05 H new ATOM 0 HG3 GLU A 41 3.898 -7.361 14.170 1.00 2.05 H new ATOM 632 N ASP A 42 2.402 -5.350 10.798 1.00 1.26 N ATOM 633 CA ASP A 42 1.893 -3.979 10.764 1.00 1.44 C ATOM 634 C ASP A 42 0.431 -3.964 10.336 1.00 1.49 C ATOM 635 O ASP A 42 0.003 -3.347 9.360 1.00 2.13 O ATOM 636 CB ASP A 42 2.828 -3.058 9.976 1.00 1.63 C ATOM 637 CG ASP A 42 3.956 -2.526 10.852 1.00 2.35 C ATOM 638 OD1 ASP A 42 3.653 -2.075 11.984 1.00 2.66 O ATOM 639 OD2 ASP A 42 5.138 -2.542 10.450 1.00 3.55 O ATOM 0 H ASP A 42 2.876 -5.639 9.942 1.00 1.26 H new ATOM 0 HA ASP A 42 1.894 -3.555 11.768 1.00 1.44 H new ATOM 0 HB2 ASP A 42 3.248 -3.602 9.130 1.00 1.63 H new ATOM 0 HB3 ASP A 42 2.259 -2.223 9.567 1.00 1.63 H new ATOM 644 N HIS A 43 -0.362 -4.632 11.161 1.00 1.46 N ATOM 645 CA HIS A 43 -1.782 -4.820 11.035 1.00 1.71 C ATOM 646 C HIS A 43 -2.467 -3.564 11.556 1.00 2.06 C ATOM 647 O HIS A 43 -3.089 -3.530 12.616 1.00 3.33 O ATOM 648 CB HIS A 43 -2.151 -6.138 11.740 1.00 2.04 C ATOM 649 CG HIS A 43 -2.744 -7.122 10.777 1.00 1.68 C ATOM 650 ND1 HIS A 43 -4.008 -7.654 10.866 1.00 2.15 N ATOM 651 CD2 HIS A 43 -2.256 -7.387 9.524 1.00 1.54 C ATOM 652 CE1 HIS A 43 -4.294 -8.209 9.682 1.00 2.52 C ATOM 653 NE2 HIS A 43 -3.260 -8.075 8.829 1.00 2.19 N ATOM 0 H HIS A 43 0.008 -5.087 11.995 1.00 1.46 H new ATOM 0 HA HIS A 43 -2.127 -4.935 10.007 1.00 1.71 H new ATOM 0 HB2 HIS A 43 -1.262 -6.568 12.201 1.00 2.04 H new ATOM 0 HB3 HIS A 43 -2.861 -5.938 12.542 1.00 2.04 H new ATOM 0 HD2 HIS A 43 -1.282 -7.117 9.144 1.00 1.54 H new ATOM 0 HE1 HIS A 43 -5.227 -8.698 9.443 1.00 2.52 H new ATOM 0 HE2 HIS A 43 -3.216 -8.409 7.866 1.00 2.19 H new ATOM 661 N THR A 44 -2.324 -2.507 10.768 1.00 1.32 N ATOM 662 CA THR A 44 -2.737 -1.161 11.116 1.00 1.57 C ATOM 663 C THR A 44 -4.196 -0.902 10.708 1.00 1.77 C ATOM 664 O THR A 44 -4.654 0.245 10.727 1.00 2.29 O ATOM 665 CB THR A 44 -1.727 -0.191 10.474 1.00 1.54 C ATOM 666 OG1 THR A 44 -1.872 1.131 10.951 1.00 1.97 O ATOM 667 CG2 THR A 44 -1.839 -0.170 8.949 1.00 1.44 C ATOM 0 H THR A 44 -1.904 -2.568 9.841 1.00 1.32 H new ATOM 0 HA THR A 44 -2.727 -1.009 12.195 1.00 1.57 H new ATOM 0 HB THR A 44 -0.745 -0.568 10.761 1.00 1.54 H new ATOM 0 HG1 THR A 44 -0.987 1.536 11.066 1.00 1.97 H new ATOM 0 HG21 THR A 44 -1.108 0.528 8.540 1.00 1.44 H new ATOM 0 HG22 THR A 44 -1.647 -1.168 8.556 1.00 1.44 H new ATOM 0 HG23 THR A 44 -2.842 0.146 8.662 1.00 1.44 H new ATOM 675 N GLY A 45 -4.951 -1.941 10.343 1.00 1.60 N ATOM 676 CA GLY A 45 -6.301 -1.799 9.833 1.00 1.90 C ATOM 677 C GLY A 45 -6.345 -0.792 8.693 1.00 2.67 C ATOM 678 O GLY A 45 -6.907 0.296 8.843 1.00 4.19 O ATOM 0 H GLY A 45 -4.633 -2.909 10.397 1.00 1.60 H new ATOM 0 HA2 GLY A 45 -6.667 -2.765 9.485 1.00 1.90 H new ATOM 0 HA3 GLY A 45 -6.965 -1.477 10.635 1.00 1.90 H new ATOM 682 N ALA A 46 -5.710 -1.137 7.579 1.00 1.95 N ATOM 683 CA ALA A 46 -5.708 -0.371 6.347 1.00 2.53 C ATOM 684 C ALA A 46 -6.023 -1.331 5.206 1.00 1.33 C ATOM 685 O ALA A 46 -5.167 -2.109 4.786 1.00 2.19 O ATOM 686 CB ALA A 46 -4.348 0.284 6.154 1.00 4.23 C ATOM 0 H ALA A 46 -5.161 -1.994 7.511 1.00 1.95 H new ATOM 0 HA ALA A 46 -6.455 0.422 6.376 1.00 2.53 H new ATOM 0 HB1 ALA A 46 -4.349 0.859 5.228 1.00 4.23 H new ATOM 0 HB2 ALA A 46 -4.142 0.948 6.993 1.00 4.23 H new ATOM 0 HB3 ALA A 46 -3.578 -0.485 6.103 1.00 4.23 H new ATOM 692 N ASP A 47 -7.280 -1.324 4.776 1.00 1.19 N ATOM 693 CA ASP A 47 -7.802 -2.238 3.764 1.00 2.19 C ATOM 694 C ASP A 47 -7.351 -1.913 2.337 1.00 2.64 C ATOM 695 O ASP A 47 -7.087 -2.817 1.545 1.00 4.36 O ATOM 696 CB ASP A 47 -9.329 -2.303 3.848 1.00 3.45 C ATOM 697 CG ASP A 47 -9.877 -3.339 2.891 1.00 4.98 C ATOM 698 OD1 ASP A 47 -9.529 -4.527 3.054 1.00 5.92 O ATOM 699 OD2 ASP A 47 -10.710 -2.975 2.035 1.00 5.75 O ATOM 0 H ASP A 47 -7.979 -0.670 5.128 1.00 1.19 H new ATOM 0 HA ASP A 47 -7.377 -3.216 3.990 1.00 2.19 H new ATOM 0 HB2 ASP A 47 -9.631 -2.546 4.867 1.00 3.45 H new ATOM 0 HB3 ASP A 47 -9.752 -1.326 3.615 1.00 3.45 H new ATOM 704 N TYR A 48 -7.242 -0.624 2.023 1.00 1.46 N ATOM 705 CA TYR A 48 -6.568 -0.094 0.847 1.00 1.60 C ATOM 706 C TYR A 48 -7.282 -0.260 -0.493 1.00 1.71 C ATOM 707 O TYR A 48 -8.294 -0.949 -0.634 1.00 1.82 O ATOM 708 CB TYR A 48 -5.116 -0.584 0.767 1.00 1.52 C ATOM 709 CG TYR A 48 -4.182 0.294 1.550 1.00 1.98 C ATOM 710 CD1 TYR A 48 -3.912 1.584 1.072 1.00 3.67 C ATOM 711 CD2 TYR A 48 -3.516 -0.193 2.684 1.00 2.56 C ATOM 712 CE1 TYR A 48 -2.903 2.350 1.662 1.00 5.40 C ATOM 713 CE2 TYR A 48 -2.559 0.610 3.317 1.00 4.43 C ATOM 714 CZ TYR A 48 -2.214 1.856 2.783 1.00 5.71 C ATOM 715 OH TYR A 48 -1.135 2.525 3.272 1.00 7.67 O ATOM 0 H TYR A 48 -7.640 0.110 2.610 1.00 1.46 H new ATOM 0 HA TYR A 48 -6.589 0.983 1.012 1.00 1.60 H new ATOM 0 HB2 TYR A 48 -5.056 -1.605 1.145 1.00 1.52 H new ATOM 0 HB3 TYR A 48 -4.799 -0.611 -0.276 1.00 1.52 H new ATOM 0 HD1 TYR A 48 -4.483 1.986 0.248 1.00 3.67 H new ATOM 0 HD2 TYR A 48 -3.739 -1.178 3.066 1.00 2.56 H new ATOM 0 HE1 TYR A 48 -2.653 3.320 1.257 1.00 5.40 H new ATOM 0 HE2 TYR A 48 -2.084 0.265 4.224 1.00 4.43 H new ATOM 0 HH TYR A 48 -0.410 2.504 2.612 1.00 7.67 H new ATOM 725 N TYR A 49 -6.742 0.458 -1.477 1.00 1.72 N ATOM 726 CA TYR A 49 -7.111 0.376 -2.876 1.00 1.75 C ATOM 727 C TYR A 49 -6.627 -0.995 -3.331 1.00 1.68 C ATOM 728 O TYR A 49 -5.502 -1.367 -3.007 1.00 1.62 O ATOM 729 CB TYR A 49 -6.346 1.431 -3.697 1.00 1.80 C ATOM 730 CG TYR A 49 -6.210 2.793 -3.048 1.00 1.55 C ATOM 731 CD1 TYR A 49 -5.111 3.021 -2.204 1.00 2.02 C ATOM 732 CD2 TYR A 49 -7.166 3.805 -3.231 1.00 1.26 C ATOM 733 CE1 TYR A 49 -5.052 4.176 -1.413 1.00 2.17 C ATOM 734 CE2 TYR A 49 -7.027 5.020 -2.539 1.00 1.36 C ATOM 735 CZ TYR A 49 -6.039 5.160 -1.553 1.00 1.77 C ATOM 736 OH TYR A 49 -5.928 6.336 -0.881 1.00 2.15 O ATOM 0 H TYR A 49 -6.004 1.141 -1.306 1.00 1.72 H new ATOM 0 HA TYR A 49 -8.181 0.535 -3.010 1.00 1.75 H new ATOM 0 HB2 TYR A 49 -5.348 1.047 -3.908 1.00 1.80 H new ATOM 0 HB3 TYR A 49 -6.849 1.554 -4.656 1.00 1.80 H new ATOM 0 HD1 TYR A 49 -4.306 2.302 -2.164 1.00 2.02 H new ATOM 0 HD2 TYR A 49 -8.001 3.651 -3.898 1.00 1.26 H new ATOM 0 HE1 TYR A 49 -4.251 4.307 -0.700 1.00 2.17 H new ATOM 0 HE2 TYR A 49 -7.682 5.848 -2.767 1.00 1.36 H new ATOM 0 HH TYR A 49 -6.696 6.907 -1.091 1.00 2.15 H new ATOM 746 N SER A 50 -7.424 -1.713 -4.109 1.00 1.73 N ATOM 747 CA SER A 50 -7.024 -2.982 -4.701 1.00 1.68 C ATOM 748 C SER A 50 -6.446 -2.781 -6.110 1.00 1.52 C ATOM 749 O SER A 50 -6.157 -3.756 -6.805 1.00 1.85 O ATOM 750 CB SER A 50 -8.246 -3.911 -4.687 1.00 1.94 C ATOM 751 OG SER A 50 -9.434 -3.149 -4.835 1.00 1.95 O ATOM 0 H SER A 50 -8.374 -1.429 -4.349 1.00 1.73 H new ATOM 0 HA SER A 50 -6.222 -3.440 -4.122 1.00 1.68 H new ATOM 0 HB2 SER A 50 -8.169 -4.640 -5.493 1.00 1.94 H new ATOM 0 HB3 SER A 50 -8.277 -4.471 -3.753 1.00 1.94 H new ATOM 0 HG SER A 50 -10.210 -3.748 -4.827 1.00 1.95 H new ATOM 757 N SER A 51 -6.313 -1.534 -6.565 1.00 1.19 N ATOM 758 CA SER A 51 -5.949 -1.187 -7.927 1.00 1.19 C ATOM 759 C SER A 51 -4.941 -0.032 -7.939 1.00 1.04 C ATOM 760 O SER A 51 -5.012 0.889 -7.124 1.00 0.96 O ATOM 761 CB SER A 51 -7.243 -0.855 -8.679 1.00 1.24 C ATOM 762 OG SER A 51 -8.078 -0.073 -7.846 1.00 1.36 O ATOM 0 H SER A 51 -6.462 -0.717 -5.972 1.00 1.19 H new ATOM 0 HA SER A 51 -5.452 -2.018 -8.427 1.00 1.19 H new ATOM 0 HB2 SER A 51 -7.015 -0.313 -9.597 1.00 1.24 H new ATOM 0 HB3 SER A 51 -7.755 -1.773 -8.969 1.00 1.24 H new ATOM 0 HG SER A 51 -8.489 0.643 -8.374 1.00 1.36 H new ATOM 768 N TYR A 52 -4.006 -0.064 -8.892 1.00 1.05 N ATOM 769 CA TYR A 52 -2.990 0.965 -9.046 1.00 0.93 C ATOM 770 C TYR A 52 -3.604 2.333 -9.280 1.00 0.77 C ATOM 771 O TYR A 52 -3.306 3.283 -8.560 1.00 0.65 O ATOM 772 CB TYR A 52 -2.071 0.595 -10.218 1.00 1.07 C ATOM 773 CG TYR A 52 -1.173 1.714 -10.709 1.00 1.25 C ATOM 774 CD1 TYR A 52 0.031 1.990 -10.044 1.00 1.37 C ATOM 775 CD2 TYR A 52 -1.572 2.517 -11.796 1.00 1.49 C ATOM 776 CE1 TYR A 52 0.823 3.077 -10.451 1.00 1.65 C ATOM 777 CE2 TYR A 52 -0.821 3.649 -12.151 1.00 1.75 C ATOM 778 CZ TYR A 52 0.383 3.919 -11.483 1.00 1.81 C ATOM 779 OH TYR A 52 1.143 4.992 -11.831 1.00 2.17 O ATOM 0 H TYR A 52 -3.937 -0.813 -9.581 1.00 1.05 H new ATOM 0 HA TYR A 52 -2.416 1.019 -8.121 1.00 0.93 H new ATOM 0 HB2 TYR A 52 -1.446 -0.246 -9.918 1.00 1.07 H new ATOM 0 HB3 TYR A 52 -2.688 0.254 -11.049 1.00 1.07 H new ATOM 0 HD1 TYR A 52 0.349 1.368 -9.220 1.00 1.37 H new ATOM 0 HD2 TYR A 52 -2.458 2.261 -12.358 1.00 1.49 H new ATOM 0 HE1 TYR A 52 1.771 3.264 -9.969 1.00 1.65 H new ATOM 0 HE2 TYR A 52 -1.168 4.308 -12.933 1.00 1.75 H new ATOM 0 HH TYR A 52 0.777 5.801 -11.416 1.00 2.17 H new ATOM 789 N ARG A 53 -4.392 2.471 -10.345 1.00 0.88 N ATOM 790 CA ARG A 53 -4.786 3.808 -10.747 1.00 0.90 C ATOM 791 C ARG A 53 -5.606 4.491 -9.665 1.00 0.78 C ATOM 792 O ARG A 53 -5.564 5.708 -9.555 1.00 0.73 O ATOM 793 CB ARG A 53 -5.466 3.870 -12.111 1.00 1.38 C ATOM 794 CG ARG A 53 -6.915 3.391 -12.162 1.00 1.48 C ATOM 795 CD ARG A 53 -7.019 1.870 -12.310 1.00 2.76 C ATOM 796 NE ARG A 53 -8.422 1.452 -12.355 1.00 3.69 N ATOM 797 CZ ARG A 53 -9.308 1.750 -13.312 1.00 4.26 C ATOM 798 NH1 ARG A 53 -8.903 2.398 -14.407 1.00 4.43 N ATOM 799 NH2 ARG A 53 -10.575 1.390 -13.135 1.00 5.52 N ATOM 0 H ARG A 53 -4.753 1.709 -10.918 1.00 0.88 H new ATOM 0 HA ARG A 53 -3.859 4.368 -10.870 1.00 0.90 H new ATOM 0 HB2 ARG A 53 -5.433 4.901 -12.464 1.00 1.38 H new ATOM 0 HB3 ARG A 53 -4.883 3.274 -12.813 1.00 1.38 H new ATOM 0 HG2 ARG A 53 -7.430 3.702 -11.253 1.00 1.48 H new ATOM 0 HG3 ARG A 53 -7.425 3.871 -12.997 1.00 1.48 H new ATOM 0 HD2 ARG A 53 -6.510 1.552 -13.220 1.00 2.76 H new ATOM 0 HD3 ARG A 53 -6.515 1.383 -11.475 1.00 2.76 H new ATOM 0 HE ARG A 53 -8.756 0.878 -11.581 1.00 3.69 H new ATOM 0 HH11 ARG A 53 -7.923 2.663 -14.510 1.00 4.43 H new ATOM 0 HH12 ARG A 53 -9.573 2.628 -15.141 1.00 4.43 H new ATOM 0 HH21 ARG A 53 -10.852 0.899 -12.285 1.00 5.52 H new ATOM 0 HH22 ARG A 53 -11.271 1.605 -13.849 1.00 5.52 H new ATOM 813 N ASP A 54 -6.355 3.727 -8.874 1.00 0.85 N ATOM 814 CA ASP A 54 -7.085 4.284 -7.753 1.00 0.85 C ATOM 815 C ASP A 54 -6.094 4.962 -6.812 1.00 0.66 C ATOM 816 O ASP A 54 -6.173 6.167 -6.571 1.00 0.63 O ATOM 817 CB ASP A 54 -7.881 3.186 -7.042 1.00 1.11 C ATOM 818 CG ASP A 54 -9.149 2.848 -7.784 1.00 1.60 C ATOM 819 OD1 ASP A 54 -9.053 2.229 -8.867 1.00 2.63 O ATOM 820 OD2 ASP A 54 -10.238 3.235 -7.313 1.00 2.08 O ATOM 0 H ASP A 54 -6.468 2.720 -8.994 1.00 0.85 H new ATOM 0 HA ASP A 54 -7.802 5.028 -8.101 1.00 0.85 H new ATOM 0 HB2 ASP A 54 -7.265 2.292 -6.949 1.00 1.11 H new ATOM 0 HB3 ASP A 54 -8.126 3.511 -6.031 1.00 1.11 H new ATOM 825 N CYS A 55 -5.093 4.212 -6.339 1.00 0.65 N ATOM 826 CA CYS A 55 -4.028 4.794 -5.539 1.00 0.63 C ATOM 827 C CYS A 55 -3.430 6.025 -6.189 1.00 0.52 C ATOM 828 O CYS A 55 -3.319 7.066 -5.531 1.00 0.66 O ATOM 829 CB CYS A 55 -2.967 3.724 -5.296 1.00 0.80 C ATOM 830 SG CYS A 55 -1.311 4.323 -4.906 1.00 1.13 S ATOM 0 H CYS A 55 -5.004 3.208 -6.499 1.00 0.65 H new ATOM 0 HA CYS A 55 -4.442 5.129 -4.588 1.00 0.63 H new ATOM 0 HB2 CYS A 55 -3.303 3.087 -4.478 1.00 0.80 H new ATOM 0 HB3 CYS A 55 -2.904 3.095 -6.184 1.00 0.80 H new ATOM 835 N PHE A 56 -3.062 5.905 -7.461 1.00 0.46 N ATOM 836 CA PHE A 56 -2.485 6.995 -8.219 1.00 0.52 C ATOM 837 C PHE A 56 -3.384 8.217 -8.091 1.00 0.67 C ATOM 838 O PHE A 56 -2.987 9.209 -7.498 1.00 0.95 O ATOM 839 CB PHE A 56 -2.280 6.582 -9.680 1.00 0.63 C ATOM 840 CG PHE A 56 -1.532 7.607 -10.502 1.00 0.88 C ATOM 841 CD1 PHE A 56 -0.132 7.683 -10.404 1.00 0.99 C ATOM 842 CD2 PHE A 56 -2.230 8.525 -11.310 1.00 1.21 C ATOM 843 CE1 PHE A 56 0.573 8.649 -11.139 1.00 1.29 C ATOM 844 CE2 PHE A 56 -1.524 9.502 -12.034 1.00 1.54 C ATOM 845 CZ PHE A 56 -0.121 9.556 -11.957 1.00 1.53 C ATOM 0 H PHE A 56 -3.159 5.040 -7.993 1.00 0.46 H new ATOM 0 HA PHE A 56 -1.502 7.248 -7.821 1.00 0.52 H new ATOM 0 HB2 PHE A 56 -1.735 5.638 -9.709 1.00 0.63 H new ATOM 0 HB3 PHE A 56 -3.253 6.402 -10.137 1.00 0.63 H new ATOM 0 HD1 PHE A 56 0.402 6.997 -9.763 1.00 0.99 H new ATOM 0 HD2 PHE A 56 -3.307 8.479 -11.374 1.00 1.21 H new ATOM 0 HE1 PHE A 56 1.650 8.695 -11.076 1.00 1.29 H new ATOM 0 HE2 PHE A 56 -2.059 10.211 -12.649 1.00 1.54 H new ATOM 0 HZ PHE A 56 0.423 10.295 -12.527 1.00 1.53 H new ATOM 855 N ASN A 57 -4.616 8.140 -8.580 1.00 0.66 N ATOM 856 CA ASN A 57 -5.478 9.306 -8.636 1.00 0.85 C ATOM 857 C ASN A 57 -5.688 9.879 -7.245 1.00 0.91 C ATOM 858 O ASN A 57 -5.682 11.094 -7.060 1.00 1.19 O ATOM 859 CB ASN A 57 -6.841 9.004 -9.273 1.00 1.07 C ATOM 860 CG ASN A 57 -6.766 8.800 -10.782 1.00 1.53 C ATOM 861 OD1 ASN A 57 -6.747 9.745 -11.563 1.00 2.42 O ATOM 862 ND2 ASN A 57 -6.746 7.551 -11.230 1.00 1.76 N ATOM 0 H ASN A 57 -5.036 7.284 -8.941 1.00 0.66 H new ATOM 0 HA ASN A 57 -4.971 10.036 -9.268 1.00 0.85 H new ATOM 0 HB2 ASN A 57 -7.260 8.109 -8.812 1.00 1.07 H new ATOM 0 HB3 ASN A 57 -7.526 9.824 -9.057 1.00 1.07 H new ATOM 0 HD21 ASN A 57 -6.714 7.369 -12.233 1.00 1.76 H new ATOM 0 HD22 ASN A 57 -6.762 6.773 -10.571 1.00 1.76 H new ATOM 869 N ALA A 58 -5.878 9.024 -6.240 1.00 0.81 N ATOM 870 CA ALA A 58 -6.369 9.521 -4.972 1.00 0.93 C ATOM 871 C ALA A 58 -5.304 10.333 -4.231 1.00 1.05 C ATOM 872 O ALA A 58 -5.686 11.231 -3.483 1.00 1.27 O ATOM 873 CB ALA A 58 -6.950 8.378 -4.144 1.00 1.03 C ATOM 0 H ALA A 58 -5.704 8.020 -6.282 1.00 0.81 H new ATOM 0 HA ALA A 58 -7.184 10.220 -5.160 1.00 0.93 H new ATOM 0 HB1 ALA A 58 -7.315 8.766 -3.193 1.00 1.03 H new ATOM 0 HB2 ALA A 58 -7.774 7.917 -4.688 1.00 1.03 H new ATOM 0 HB3 ALA A 58 -6.176 7.633 -3.958 1.00 1.03 H new ATOM 879 N CYS A 59 -4.004 10.060 -4.412 1.00 1.04 N ATOM 880 CA CYS A 59 -2.960 10.908 -3.796 1.00 1.06 C ATOM 881 C CYS A 59 -2.120 11.725 -4.785 1.00 1.09 C ATOM 882 O CYS A 59 -1.495 12.701 -4.374 1.00 1.32 O ATOM 883 CB CYS A 59 -2.036 10.093 -2.891 1.00 1.21 C ATOM 884 SG CYS A 59 -0.903 11.077 -1.866 1.00 2.18 S ATOM 0 H CYS A 59 -3.651 9.279 -4.965 1.00 1.04 H new ATOM 0 HA CYS A 59 -3.523 11.631 -3.205 1.00 1.06 H new ATOM 0 HB2 CYS A 59 -2.648 9.472 -2.237 1.00 1.21 H new ATOM 0 HB3 CYS A 59 -1.447 9.418 -3.512 1.00 1.21 H new ATOM 889 N ILE A 60 -2.036 11.330 -6.056 1.00 1.00 N ATOM 890 CA ILE A 60 -1.106 11.921 -7.011 1.00 1.05 C ATOM 891 C ILE A 60 -1.827 12.978 -7.857 1.00 1.16 C ATOM 892 O ILE A 60 -3.073 12.930 -7.961 1.00 2.05 O ATOM 893 CB ILE A 60 -0.416 10.845 -7.879 1.00 1.01 C ATOM 894 CG1 ILE A 60 0.156 9.658 -7.075 1.00 0.90 C ATOM 895 CG2 ILE A 60 0.704 11.464 -8.730 1.00 1.16 C ATOM 896 CD1 ILE A 60 1.225 10.013 -6.037 1.00 1.06 C ATOM 0 H ILE A 60 -2.614 10.588 -6.451 1.00 1.00 H new ATOM 0 HA ILE A 60 -0.309 12.418 -6.458 1.00 1.05 H new ATOM 0 HB ILE A 60 -1.204 10.446 -8.518 1.00 1.01 H new ATOM 0 HG12 ILE A 60 -0.667 9.158 -6.565 1.00 0.90 H new ATOM 0 HG13 ILE A 60 0.581 8.939 -7.776 1.00 0.90 H new ATOM 0 HG21 ILE A 60 1.175 10.687 -9.332 1.00 1.16 H new ATOM 0 HG22 ILE A 60 0.284 12.227 -9.386 1.00 1.16 H new ATOM 0 HG23 ILE A 60 1.449 11.918 -8.076 1.00 1.16 H new ATOM 0 HD11 ILE A 60 1.557 9.106 -5.531 1.00 1.06 H new ATOM 0 HD12 ILE A 60 2.074 10.482 -6.535 1.00 1.06 H new ATOM 0 HD13 ILE A 60 0.806 10.704 -5.305 1.00 1.06 H new TER 908 ILE A 60