USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 LYS NZ :NH3+ -156:sc= 1.89 (180deg=-0.672) USER MOD Set 1.2: A 44 THR OG1 : rot -36:sc= 1.39 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0.436 USER MOD Single : A 2 ASN : amide:sc=-0.00107 X(o=-0.0011,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.106 USER MOD Single : A 18 ASN : amide:sc= -0.041 X(o=-0.041,f=-0.041) USER MOD Single : A 25 TYR OH : rot 30:sc= 0.376 USER MOD Single : A 28 ASN : amide:sc= 0.0336 K(o=0.034,f=-10!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -118:sc= 0.58! USER MOD Single : A 43 HIS : no HD1:sc= -0.303 X(o=-0.3,f=-0.22) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0103 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 58:sc= 0.547 USER MOD Single : A 57 ASN : amide:sc= 0.57 K(o=0.57,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -4.440 11.928 10.279 1.00 6.70 N ATOM 2 CA TYR A 1 -4.580 11.732 8.833 1.00 5.81 C ATOM 3 C TYR A 1 -3.953 10.388 8.471 1.00 4.85 C ATOM 4 O TYR A 1 -2.917 10.342 7.807 1.00 4.62 O ATOM 5 CB TYR A 1 -3.955 12.906 8.056 1.00 6.07 C ATOM 6 CG TYR A 1 -4.139 12.894 6.546 1.00 5.54 C ATOM 7 CD1 TYR A 1 -5.417 13.072 5.984 1.00 5.70 C ATOM 8 CD2 TYR A 1 -3.010 12.921 5.708 1.00 5.61 C ATOM 9 CE1 TYR A 1 -5.556 13.322 4.606 1.00 5.87 C ATOM 10 CE2 TYR A 1 -3.154 13.122 4.326 1.00 5.68 C ATOM 11 CZ TYR A 1 -4.428 13.314 3.771 1.00 5.79 C ATOM 12 OH TYR A 1 -4.585 13.445 2.420 1.00 6.38 O ATOM 0 H1 TYR A 1 -4.861 12.840 10.548 1.00 6.70 H new ATOM 0 H2 TYR A 1 -4.927 11.159 10.782 1.00 6.70 H new ATOM 0 H3 TYR A 1 -3.432 11.924 10.534 1.00 6.70 H new ATOM 0 HA TYR A 1 -5.633 11.714 8.550 1.00 5.81 H new ATOM 0 HB2 TYR A 1 -4.375 13.834 8.444 1.00 6.07 H new ATOM 0 HB3 TYR A 1 -2.886 12.926 8.269 1.00 6.07 H new ATOM 0 HD1 TYR A 1 -6.294 13.017 6.612 1.00 5.70 H new ATOM 0 HD2 TYR A 1 -2.025 12.786 6.131 1.00 5.61 H new ATOM 0 HE1 TYR A 1 -6.533 13.520 4.190 1.00 5.87 H new ATOM 0 HE2 TYR A 1 -2.282 13.129 3.689 1.00 5.68 H new ATOM 0 HH TYR A 1 -3.707 13.421 1.985 1.00 6.38 H new ATOM 22 N ASN A 2 -4.554 9.286 8.928 1.00 5.05 N ATOM 23 CA ASN A 2 -4.169 7.966 8.438 1.00 4.55 C ATOM 24 C ASN A 2 -4.798 7.829 7.059 1.00 3.34 C ATOM 25 O ASN A 2 -5.938 7.376 6.929 1.00 3.49 O ATOM 26 CB ASN A 2 -4.642 6.846 9.370 1.00 5.57 C ATOM 27 CG ASN A 2 -4.294 5.482 8.780 1.00 6.20 C ATOM 28 OD1 ASN A 2 -5.176 4.704 8.423 1.00 6.69 O ATOM 29 ND2 ASN A 2 -3.009 5.185 8.657 1.00 7.00 N ATOM 0 H ASN A 2 -5.298 9.283 9.626 1.00 5.05 H new ATOM 0 HA ASN A 2 -3.084 7.874 8.396 1.00 4.55 H new ATOM 0 HB2 ASN A 2 -4.174 6.956 10.348 1.00 5.57 H new ATOM 0 HB3 ASN A 2 -5.719 6.920 9.521 1.00 5.57 H new ATOM 0 HD21 ASN A 2 -2.729 4.290 8.257 1.00 7.00 H new ATOM 0 HD22 ASN A 2 -2.300 5.852 8.962 1.00 7.00 H new ATOM 36 N ARG A 3 -4.129 8.376 6.049 1.00 2.79 N ATOM 37 CA ARG A 3 -4.613 8.374 4.683 1.00 2.36 C ATOM 38 C ARG A 3 -4.373 6.973 4.134 1.00 2.24 C ATOM 39 O ARG A 3 -3.226 6.547 4.074 1.00 2.48 O ATOM 40 CB ARG A 3 -3.884 9.466 3.895 1.00 3.01 C ATOM 41 CG ARG A 3 -4.522 9.835 2.547 1.00 3.82 C ATOM 42 CD ARG A 3 -5.945 10.384 2.703 1.00 5.21 C ATOM 43 NE ARG A 3 -6.307 11.281 1.587 1.00 6.24 N ATOM 44 CZ ARG A 3 -7.369 11.122 0.777 1.00 7.78 C ATOM 45 NH1 ARG A 3 -7.996 9.946 0.739 1.00 8.64 N ATOM 46 NH2 ARG A 3 -7.811 12.139 0.039 1.00 8.85 N ATOM 0 H ARG A 3 -3.226 8.837 6.163 1.00 2.79 H new ATOM 0 HA ARG A 3 -5.677 8.599 4.609 1.00 2.36 H new ATOM 0 HB2 ARG A 3 -3.831 10.363 4.512 1.00 3.01 H new ATOM 0 HB3 ARG A 3 -2.859 9.141 3.717 1.00 3.01 H new ATOM 0 HG2 ARG A 3 -3.902 10.578 2.046 1.00 3.82 H new ATOM 0 HG3 ARG A 3 -4.544 8.954 1.906 1.00 3.82 H new ATOM 0 HD2 ARG A 3 -6.652 9.556 2.749 1.00 5.21 H new ATOM 0 HD3 ARG A 3 -6.026 10.925 3.646 1.00 5.21 H new ATOM 0 HE ARG A 3 -5.703 12.085 1.417 1.00 6.24 H new ATOM 0 HH11 ARG A 3 -7.670 9.175 1.322 1.00 8.64 H new ATOM 0 HH12 ARG A 3 -8.802 9.817 0.127 1.00 8.64 H new ATOM 0 HH21 ARG A 3 -7.344 13.044 0.086 1.00 8.85 H new ATOM 0 HH22 ARG A 3 -8.617 12.012 -0.573 1.00 8.85 H new ATOM 60 N LEU A 4 -5.400 6.261 3.675 1.00 2.19 N ATOM 61 CA LEU A 4 -5.221 4.924 3.110 1.00 2.21 C ATOM 62 C LEU A 4 -4.568 4.929 1.723 1.00 2.37 C ATOM 63 O LEU A 4 -4.643 3.938 1.002 1.00 3.29 O ATOM 64 CB LEU A 4 -6.557 4.174 3.116 1.00 2.38 C ATOM 65 CG LEU A 4 -7.006 3.828 4.541 1.00 2.47 C ATOM 66 CD1 LEU A 4 -8.364 3.131 4.475 1.00 2.72 C ATOM 67 CD2 LEU A 4 -5.977 2.944 5.261 1.00 2.42 C ATOM 0 H LEU A 4 -6.366 6.588 3.683 1.00 2.19 H new ATOM 0 HA LEU A 4 -4.515 4.393 3.749 1.00 2.21 H new ATOM 0 HB2 LEU A 4 -7.319 4.785 2.632 1.00 2.38 H new ATOM 0 HB3 LEU A 4 -6.463 3.259 2.531 1.00 2.38 H new ATOM 0 HG LEU A 4 -7.091 4.750 5.117 1.00 2.47 H new ATOM 0 HD11 LEU A 4 -8.694 2.880 5.483 1.00 2.72 H new ATOM 0 HD12 LEU A 4 -9.092 3.796 4.010 1.00 2.72 H new ATOM 0 HD13 LEU A 4 -8.277 2.219 3.884 1.00 2.72 H new ATOM 0 HD21 LEU A 4 -6.330 2.720 6.268 1.00 2.42 H new ATOM 0 HD22 LEU A 4 -5.845 2.014 4.707 1.00 2.42 H new ATOM 0 HD23 LEU A 4 -5.024 3.469 5.320 1.00 2.42 H new ATOM 79 N CYS A 5 -3.943 6.046 1.346 1.00 1.78 N ATOM 80 CA CYS A 5 -3.000 6.151 0.249 1.00 1.72 C ATOM 81 C CYS A 5 -1.598 6.505 0.747 1.00 1.47 C ATOM 82 O CYS A 5 -0.639 6.414 -0.006 1.00 1.31 O ATOM 83 CB CYS A 5 -3.483 7.221 -0.717 1.00 2.04 C ATOM 84 SG CYS A 5 -2.612 7.120 -2.284 1.00 2.59 S ATOM 0 H CYS A 5 -4.092 6.936 1.822 1.00 1.78 H new ATOM 0 HA CYS A 5 -2.943 5.184 -0.251 1.00 1.72 H new ATOM 0 HB2 CYS A 5 -4.554 7.107 -0.885 1.00 2.04 H new ATOM 0 HB3 CYS A 5 -3.333 8.207 -0.277 1.00 2.04 H new ATOM 89 N ILE A 6 -1.448 6.947 1.999 1.00 1.66 N ATOM 90 CA ILE A 6 -0.210 7.432 2.571 1.00 1.61 C ATOM 91 C ILE A 6 -0.039 6.865 3.982 1.00 1.73 C ATOM 92 O ILE A 6 -0.514 7.439 4.957 1.00 2.05 O ATOM 93 CB ILE A 6 -0.247 8.961 2.627 1.00 1.89 C ATOM 94 CG1 ILE A 6 -1.015 9.563 1.443 1.00 2.29 C ATOM 95 CG2 ILE A 6 1.207 9.430 2.743 1.00 2.11 C ATOM 96 CD1 ILE A 6 -1.213 11.062 1.607 1.00 2.07 C ATOM 0 H ILE A 6 -2.224 6.974 2.661 1.00 1.66 H new ATOM 0 HA ILE A 6 0.630 7.111 1.955 1.00 1.61 H new ATOM 0 HB ILE A 6 -0.806 9.316 3.493 1.00 1.89 H new ATOM 0 HG12 ILE A 6 -0.472 9.366 0.519 1.00 2.29 H new ATOM 0 HG13 ILE A 6 -1.986 9.075 1.352 1.00 2.29 H new ATOM 0 HG21 ILE A 6 1.236 10.519 2.787 1.00 2.11 H new ATOM 0 HG22 ILE A 6 1.651 9.019 3.650 1.00 2.11 H new ATOM 0 HG23 ILE A 6 1.770 9.087 1.875 1.00 2.11 H new ATOM 0 HD11 ILE A 6 -1.761 11.453 0.749 1.00 2.07 H new ATOM 0 HD12 ILE A 6 -1.779 11.257 2.518 1.00 2.07 H new ATOM 0 HD13 ILE A 6 -0.242 11.552 1.671 1.00 2.07 H new ATOM 108 N LYS A 7 0.662 5.745 4.085 1.00 1.99 N ATOM 109 CA LYS A 7 1.247 5.291 5.335 1.00 2.16 C ATOM 110 C LYS A 7 2.631 5.944 5.352 1.00 1.75 C ATOM 111 O LYS A 7 3.446 5.565 4.509 1.00 2.17 O ATOM 112 CB LYS A 7 1.249 3.752 5.358 1.00 3.10 C ATOM 113 CG LYS A 7 1.703 3.194 6.719 1.00 3.51 C ATOM 114 CD LYS A 7 1.169 1.773 6.980 1.00 4.94 C ATOM 115 CE LYS A 7 2.225 0.839 7.613 1.00 4.83 C ATOM 116 NZ LYS A 7 2.364 1.087 9.061 1.00 6.26 N ATOM 0 H LYS A 7 0.841 5.123 3.297 1.00 1.99 H new ATOM 0 HA LYS A 7 0.703 5.573 6.237 1.00 2.16 H new ATOM 0 HB2 LYS A 7 0.248 3.385 5.132 1.00 3.10 H new ATOM 0 HB3 LYS A 7 1.909 3.379 4.575 1.00 3.10 H new ATOM 0 HG2 LYS A 7 2.792 3.183 6.759 1.00 3.51 H new ATOM 0 HG3 LYS A 7 1.362 3.859 7.513 1.00 3.51 H new ATOM 0 HD2 LYS A 7 0.302 1.832 7.638 1.00 4.94 H new ATOM 0 HD3 LYS A 7 0.826 1.341 6.040 1.00 4.94 H new ATOM 0 HE2 LYS A 7 1.941 -0.200 7.446 1.00 4.83 H new ATOM 0 HE3 LYS A 7 3.187 0.989 7.123 1.00 4.83 H new ATOM 0 HZ1 LYS A 7 3.304 0.776 9.378 1.00 6.26 H new ATOM 0 HZ2 LYS A 7 2.253 2.103 9.251 1.00 6.26 H new ATOM 0 HZ3 LYS A 7 1.632 0.557 9.576 1.00 6.26 H new ATOM 130 N PRO A 8 2.898 6.973 6.172 1.00 2.60 N ATOM 131 CA PRO A 8 4.028 7.870 5.954 1.00 3.43 C ATOM 132 C PRO A 8 5.360 7.267 6.410 1.00 3.41 C ATOM 133 O PRO A 8 5.973 7.726 7.369 1.00 4.09 O ATOM 134 CB PRO A 8 3.673 9.146 6.714 1.00 4.74 C ATOM 135 CG PRO A 8 2.807 8.640 7.865 1.00 5.02 C ATOM 136 CD PRO A 8 2.030 7.496 7.216 1.00 3.92 C ATOM 0 HA PRO A 8 4.182 8.064 4.893 1.00 3.43 H new ATOM 0 HB2 PRO A 8 4.564 9.659 7.076 1.00 4.74 H new ATOM 0 HB3 PRO A 8 3.132 9.852 6.084 1.00 4.74 H new ATOM 0 HG2 PRO A 8 3.410 8.296 8.705 1.00 5.02 H new ATOM 0 HG3 PRO A 8 2.144 9.417 8.246 1.00 5.02 H new ATOM 0 HD2 PRO A 8 1.787 6.724 7.946 1.00 3.92 H new ATOM 0 HD3 PRO A 8 1.087 7.850 6.800 1.00 3.92 H new ATOM 144 N ARG A 9 5.806 6.232 5.709 1.00 3.77 N ATOM 145 CA ARG A 9 7.156 5.684 5.786 1.00 4.88 C ATOM 146 C ARG A 9 7.260 4.780 7.017 1.00 3.96 C ATOM 147 O ARG A 9 8.292 4.750 7.687 1.00 4.78 O ATOM 148 CB ARG A 9 8.222 6.793 5.700 1.00 6.61 C ATOM 149 CG ARG A 9 9.619 6.328 5.268 1.00 8.19 C ATOM 150 CD ARG A 9 9.677 5.710 3.862 1.00 9.64 C ATOM 151 NE ARG A 9 9.497 4.245 3.896 1.00 9.92 N ATOM 152 CZ ARG A 9 8.850 3.497 2.987 1.00 10.85 C ATOM 153 NH1 ARG A 9 8.223 4.079 1.965 1.00 11.46 N ATOM 154 NH2 ARG A 9 8.804 2.171 3.081 1.00 11.62 N ATOM 0 H ARG A 9 5.215 5.731 5.045 1.00 3.77 H new ATOM 0 HA ARG A 9 7.362 5.055 4.920 1.00 4.88 H new ATOM 0 HB2 ARG A 9 7.877 7.552 4.998 1.00 6.61 H new ATOM 0 HB3 ARG A 9 8.302 7.273 6.675 1.00 6.61 H new ATOM 0 HG2 ARG A 9 10.299 7.179 5.306 1.00 8.19 H new ATOM 0 HG3 ARG A 9 9.984 5.596 5.989 1.00 8.19 H new ATOM 0 HD2 ARG A 9 8.903 6.156 3.237 1.00 9.64 H new ATOM 0 HD3 ARG A 9 10.636 5.947 3.401 1.00 9.64 H new ATOM 0 HE ARG A 9 9.905 3.751 4.690 1.00 9.92 H new ATOM 0 HH11 ARG A 9 8.234 5.095 1.872 1.00 11.46 H new ATOM 0 HH12 ARG A 9 7.732 3.509 1.276 1.00 11.46 H new ATOM 0 HH21 ARG A 9 9.267 1.698 3.857 1.00 11.62 H new ATOM 0 HH22 ARG A 9 8.306 1.627 2.377 1.00 11.62 H new ATOM 168 N ASP A 10 6.159 4.089 7.330 1.00 2.93 N ATOM 169 CA ASP A 10 5.944 3.375 8.584 1.00 2.55 C ATOM 170 C ASP A 10 5.700 1.893 8.320 1.00 2.23 C ATOM 171 O ASP A 10 4.986 1.249 9.082 1.00 3.01 O ATOM 172 CB ASP A 10 4.734 3.988 9.318 1.00 3.46 C ATOM 173 CG ASP A 10 5.020 5.288 10.028 1.00 4.54 C ATOM 174 OD1 ASP A 10 6.204 5.662 10.155 1.00 5.09 O ATOM 175 OD2 ASP A 10 4.037 5.881 10.531 1.00 5.60 O ATOM 0 H ASP A 10 5.367 4.011 6.691 1.00 2.93 H new ATOM 0 HA ASP A 10 6.834 3.470 9.206 1.00 2.55 H new ATOM 0 HB2 ASP A 10 3.934 4.152 8.596 1.00 3.46 H new ATOM 0 HB3 ASP A 10 4.364 3.266 10.046 1.00 3.46 H new ATOM 180 N TRP A 11 6.184 1.364 7.199 1.00 2.23 N ATOM 181 CA TRP A 11 5.790 0.052 6.709 1.00 1.85 C ATOM 182 C TRP A 11 7.018 -0.834 6.530 1.00 1.70 C ATOM 183 O TRP A 11 7.935 -0.483 5.787 1.00 2.48 O ATOM 184 CB TRP A 11 4.989 0.227 5.418 1.00 2.14 C ATOM 185 CG TRP A 11 4.196 -0.946 4.949 1.00 1.51 C ATOM 186 CD1 TRP A 11 4.572 -2.234 4.895 1.00 1.26 C ATOM 187 CD2 TRP A 11 2.866 -0.943 4.409 1.00 1.49 C ATOM 188 NE1 TRP A 11 3.718 -2.926 4.064 1.00 1.23 N ATOM 189 CE2 TRP A 11 2.629 -2.155 3.730 1.00 1.15 C ATOM 190 CE3 TRP A 11 1.871 0.021 4.364 1.00 1.97 C ATOM 191 CZ2 TRP A 11 1.487 -2.334 2.943 1.00 1.14 C ATOM 192 CZ3 TRP A 11 0.605 -0.264 3.824 1.00 1.86 C ATOM 193 CH2 TRP A 11 0.452 -1.391 3.020 1.00 1.41 C ATOM 0 H TRP A 11 6.864 1.838 6.604 1.00 2.23 H new ATOM 0 HA TRP A 11 5.150 -0.452 7.433 1.00 1.85 H new ATOM 0 HB2 TRP A 11 4.306 1.065 5.554 1.00 2.14 H new ATOM 0 HB3 TRP A 11 5.682 0.506 4.625 1.00 2.14 H new ATOM 0 HD1 TRP A 11 5.413 -2.661 5.421 1.00 1.26 H new ATOM 0 HE1 TRP A 11 3.873 -3.881 3.740 1.00 1.23 H new ATOM 0 HE3 TRP A 11 2.072 1.009 4.751 1.00 1.97 H new ATOM 0 HZ2 TRP A 11 1.403 -3.186 2.285 1.00 1.14 H new ATOM 0 HZ3 TRP A 11 -0.236 0.381 4.029 1.00 1.86 H new ATOM 0 HH2 TRP A 11 -0.459 -1.538 2.459 1.00 1.41 H new ATOM 204 N ILE A 12 7.047 -1.979 7.200 1.00 1.36 N ATOM 205 CA ILE A 12 8.138 -2.935 7.129 1.00 1.46 C ATOM 206 C ILE A 12 7.794 -3.929 6.013 1.00 1.52 C ATOM 207 O ILE A 12 7.477 -5.093 6.245 1.00 2.07 O ATOM 208 CB ILE A 12 8.341 -3.540 8.530 1.00 1.73 C ATOM 209 CG1 ILE A 12 8.535 -2.437 9.592 1.00 2.18 C ATOM 210 CG2 ILE A 12 9.526 -4.510 8.584 1.00 1.73 C ATOM 211 CD1 ILE A 12 9.808 -1.604 9.427 1.00 2.57 C ATOM 0 H ILE A 12 6.294 -2.273 7.822 1.00 1.36 H new ATOM 0 HA ILE A 12 9.101 -2.498 6.865 1.00 1.46 H new ATOM 0 HB ILE A 12 7.433 -4.102 8.751 1.00 1.73 H new ATOM 0 HG12 ILE A 12 7.674 -1.769 9.563 1.00 2.18 H new ATOM 0 HG13 ILE A 12 8.546 -2.900 10.579 1.00 2.18 H new ATOM 0 HG21 ILE A 12 9.625 -4.908 9.594 1.00 1.73 H new ATOM 0 HG22 ILE A 12 9.357 -5.330 7.886 1.00 1.73 H new ATOM 0 HG23 ILE A 12 10.440 -3.983 8.311 1.00 1.73 H new ATOM 0 HD11 ILE A 12 9.858 -0.855 10.218 1.00 2.57 H new ATOM 0 HD12 ILE A 12 10.680 -2.256 9.488 1.00 2.57 H new ATOM 0 HD13 ILE A 12 9.794 -1.107 8.457 1.00 2.57 H new ATOM 223 N ASP A 13 7.796 -3.429 4.772 1.00 1.37 N ATOM 224 CA ASP A 13 7.436 -4.207 3.585 1.00 1.61 C ATOM 225 C ASP A 13 8.653 -5.063 3.231 1.00 1.45 C ATOM 226 O ASP A 13 9.403 -4.767 2.298 1.00 1.90 O ATOM 227 CB ASP A 13 6.995 -3.278 2.440 1.00 2.29 C ATOM 228 CG ASP A 13 7.070 -3.897 1.048 1.00 3.62 C ATOM 229 OD1 ASP A 13 6.400 -4.920 0.789 1.00 4.79 O ATOM 230 OD2 ASP A 13 7.698 -3.264 0.167 1.00 4.26 O ATOM 0 H ASP A 13 8.050 -2.463 4.563 1.00 1.37 H new ATOM 0 HA ASP A 13 6.582 -4.858 3.771 1.00 1.61 H new ATOM 0 HB2 ASP A 13 5.970 -2.958 2.625 1.00 2.29 H new ATOM 0 HB3 ASP A 13 7.616 -2.383 2.458 1.00 2.29 H new ATOM 235 N GLU A 14 8.887 -6.087 4.049 1.00 1.21 N ATOM 236 CA GLU A 14 9.914 -7.089 3.837 1.00 1.39 C ATOM 237 C GLU A 14 9.316 -8.399 3.327 1.00 1.23 C ATOM 238 O GLU A 14 10.038 -9.248 2.801 1.00 1.68 O ATOM 239 CB GLU A 14 10.705 -7.298 5.125 1.00 1.73 C ATOM 240 CG GLU A 14 9.891 -7.844 6.304 1.00 2.85 C ATOM 241 CD GLU A 14 10.836 -8.262 7.406 1.00 3.84 C ATOM 242 OE1 GLU A 14 11.494 -7.388 8.009 1.00 4.07 O ATOM 243 OE2 GLU A 14 11.052 -9.484 7.528 1.00 5.00 O ATOM 0 H GLU A 14 8.348 -6.242 4.901 1.00 1.21 H new ATOM 0 HA GLU A 14 10.597 -6.732 3.066 1.00 1.39 H new ATOM 0 HB2 GLU A 14 11.527 -7.984 4.922 1.00 1.73 H new ATOM 0 HB3 GLU A 14 11.149 -6.347 5.419 1.00 1.73 H new ATOM 0 HG2 GLU A 14 9.201 -7.083 6.669 1.00 2.85 H new ATOM 0 HG3 GLU A 14 9.288 -8.694 5.983 1.00 2.85 H new ATOM 250 N CYS A 15 8.012 -8.586 3.526 1.00 0.93 N ATOM 251 CA CYS A 15 7.246 -9.686 2.951 1.00 0.84 C ATOM 252 C CYS A 15 7.401 -9.722 1.427 1.00 1.11 C ATOM 253 O CYS A 15 7.874 -8.760 0.817 1.00 1.59 O ATOM 254 CB CYS A 15 5.771 -9.585 3.377 1.00 0.97 C ATOM 255 SG CYS A 15 5.354 -10.406 4.925 1.00 2.02 S ATOM 0 H CYS A 15 7.448 -7.963 4.104 1.00 0.93 H new ATOM 0 HA CYS A 15 7.639 -10.628 3.334 1.00 0.84 H new ATOM 0 HB2 CYS A 15 5.507 -8.531 3.462 1.00 0.97 H new ATOM 0 HB3 CYS A 15 5.152 -10.006 2.584 1.00 0.97 H new ATOM 260 N ASP A 16 7.007 -10.836 0.809 1.00 1.09 N ATOM 261 CA ASP A 16 6.881 -11.001 -0.635 1.00 1.31 C ATOM 262 C ASP A 16 5.475 -11.528 -0.898 1.00 1.23 C ATOM 263 O ASP A 16 4.780 -11.928 0.035 1.00 1.27 O ATOM 264 CB ASP A 16 7.900 -12.015 -1.183 1.00 1.65 C ATOM 265 CG ASP A 16 9.325 -11.518 -1.197 1.00 2.46 C ATOM 266 OD1 ASP A 16 9.660 -10.683 -2.063 1.00 3.05 O ATOM 267 OD2 ASP A 16 10.128 -11.971 -0.355 1.00 3.43 O ATOM 0 H ASP A 16 6.757 -11.681 1.324 1.00 1.09 H new ATOM 0 HA ASP A 16 7.067 -10.047 -1.128 1.00 1.31 H new ATOM 0 HB2 ASP A 16 7.850 -12.923 -0.582 1.00 1.65 H new ATOM 0 HB3 ASP A 16 7.613 -12.288 -2.198 1.00 1.65 H new ATOM 272 N SER A 17 5.075 -11.587 -2.167 1.00 1.31 N ATOM 273 CA SER A 17 3.891 -12.328 -2.569 1.00 1.44 C ATOM 274 C SER A 17 4.025 -13.776 -2.093 1.00 1.76 C ATOM 275 O SER A 17 5.141 -14.283 -1.998 1.00 1.97 O ATOM 276 CB SER A 17 3.759 -12.281 -4.096 1.00 1.61 C ATOM 277 OG SER A 17 5.018 -12.036 -4.724 1.00 2.48 O ATOM 0 H SER A 17 5.561 -11.125 -2.936 1.00 1.31 H new ATOM 0 HA SER A 17 3.000 -11.885 -2.124 1.00 1.44 H new ATOM 0 HB2 SER A 17 3.350 -13.225 -4.456 1.00 1.61 H new ATOM 0 HB3 SER A 17 3.053 -11.500 -4.377 1.00 1.61 H new ATOM 0 HG SER A 17 4.900 -12.014 -5.697 1.00 2.48 H new ATOM 283 N ASN A 18 2.911 -14.444 -1.810 1.00 2.03 N ATOM 284 CA ASN A 18 2.853 -15.813 -1.298 1.00 2.45 C ATOM 285 C ASN A 18 3.197 -15.895 0.189 1.00 2.20 C ATOM 286 O ASN A 18 2.672 -16.772 0.874 1.00 2.28 O ATOM 287 CB ASN A 18 3.641 -16.833 -2.133 1.00 2.88 C ATOM 288 CG ASN A 18 3.417 -18.240 -1.584 1.00 3.34 C ATOM 289 OD1 ASN A 18 2.357 -18.832 -1.771 1.00 3.61 O ATOM 290 ND2 ASN A 18 4.386 -18.791 -0.870 1.00 4.10 N ATOM 0 H ASN A 18 1.986 -14.032 -1.935 1.00 2.03 H new ATOM 0 HA ASN A 18 1.808 -16.106 -1.404 1.00 2.45 H new ATOM 0 HB2 ASN A 18 3.324 -16.785 -3.175 1.00 2.88 H new ATOM 0 HB3 ASN A 18 4.703 -16.590 -2.112 1.00 2.88 H new ATOM 0 HD21 ASN A 18 4.258 -19.719 -0.467 1.00 4.10 H new ATOM 0 HD22 ASN A 18 5.261 -18.287 -0.723 1.00 4.10 H new ATOM 297 N GLU A 19 3.985 -14.962 0.728 1.00 2.04 N ATOM 298 CA GLU A 19 4.290 -14.883 2.148 1.00 1.84 C ATOM 299 C GLU A 19 3.101 -14.249 2.892 1.00 1.97 C ATOM 300 O GLU A 19 3.252 -13.313 3.680 1.00 2.38 O ATOM 301 CB GLU A 19 5.607 -14.096 2.308 1.00 1.69 C ATOM 302 CG GLU A 19 6.479 -14.622 3.452 1.00 1.85 C ATOM 303 CD GLU A 19 6.992 -16.007 3.145 1.00 3.02 C ATOM 304 OE1 GLU A 19 7.848 -16.136 2.248 1.00 3.98 O ATOM 305 OE2 GLU A 19 6.509 -16.967 3.776 1.00 3.97 O ATOM 0 H GLU A 19 4.434 -14.231 0.176 1.00 2.04 H new ATOM 0 HA GLU A 19 4.436 -15.869 2.590 1.00 1.84 H new ATOM 0 HB2 GLU A 19 6.170 -14.146 1.376 1.00 1.69 H new ATOM 0 HB3 GLU A 19 5.378 -13.045 2.486 1.00 1.69 H new ATOM 0 HG2 GLU A 19 7.319 -13.947 3.615 1.00 1.85 H new ATOM 0 HG3 GLU A 19 5.901 -14.640 4.376 1.00 1.85 H new ATOM 312 N GLY A 20 1.893 -14.757 2.647 1.00 2.68 N ATOM 313 CA GLY A 20 0.650 -14.058 2.929 1.00 3.22 C ATOM 314 C GLY A 20 0.733 -12.625 2.404 1.00 2.93 C ATOM 315 O GLY A 20 1.408 -12.374 1.407 1.00 4.37 O ATOM 0 H GLY A 20 1.754 -15.682 2.240 1.00 2.68 H new ATOM 0 HA2 GLY A 20 -0.185 -14.579 2.461 1.00 3.22 H new ATOM 0 HA3 GLY A 20 0.461 -14.052 4.002 1.00 3.22 H new ATOM 319 N GLY A 21 0.068 -11.690 3.083 1.00 1.84 N ATOM 320 CA GLY A 21 0.051 -10.291 2.694 1.00 1.68 C ATOM 321 C GLY A 21 -0.721 -10.101 1.391 1.00 1.60 C ATOM 322 O GLY A 21 -0.394 -10.683 0.358 1.00 2.09 O ATOM 0 H GLY A 21 -0.476 -11.889 3.923 1.00 1.84 H new ATOM 0 HA2 GLY A 21 -0.407 -9.695 3.483 1.00 1.68 H new ATOM 0 HA3 GLY A 21 1.072 -9.930 2.573 1.00 1.68 H new ATOM 326 N GLU A 22 -1.756 -9.265 1.428 1.00 1.27 N ATOM 327 CA GLU A 22 -2.334 -8.761 0.198 1.00 1.23 C ATOM 328 C GLU A 22 -1.451 -7.596 -0.237 1.00 0.99 C ATOM 329 O GLU A 22 -0.824 -6.945 0.606 1.00 0.82 O ATOM 330 CB GLU A 22 -3.806 -8.370 0.398 1.00 1.42 C ATOM 331 CG GLU A 22 -4.444 -7.996 -0.945 1.00 2.43 C ATOM 332 CD GLU A 22 -5.945 -7.818 -0.876 1.00 2.50 C ATOM 333 OE1 GLU A 22 -6.510 -7.691 0.227 1.00 2.84 O ATOM 334 OE2 GLU A 22 -6.549 -7.830 -1.966 1.00 3.34 O ATOM 0 H GLU A 22 -2.201 -8.931 2.283 1.00 1.27 H new ATOM 0 HA GLU A 22 -2.356 -9.519 -0.585 1.00 1.23 H new ATOM 0 HB2 GLU A 22 -4.351 -9.199 0.849 1.00 1.42 H new ATOM 0 HB3 GLU A 22 -3.876 -7.529 1.088 1.00 1.42 H new ATOM 0 HG2 GLU A 22 -3.994 -7.072 -1.306 1.00 2.43 H new ATOM 0 HG3 GLU A 22 -4.212 -8.771 -1.676 1.00 2.43 H new ATOM 341 N ARG A 23 -1.386 -7.348 -1.543 1.00 1.10 N ATOM 342 CA ARG A 23 -0.712 -6.168 -2.040 1.00 0.94 C ATOM 343 C ARG A 23 -1.692 -5.003 -1.912 1.00 0.89 C ATOM 344 O ARG A 23 -2.805 -5.098 -2.426 1.00 1.42 O ATOM 345 CB ARG A 23 -0.314 -6.368 -3.511 1.00 1.25 C ATOM 346 CG ARG A 23 1.116 -5.874 -3.748 1.00 1.50 C ATOM 347 CD ARG A 23 1.596 -5.949 -5.206 1.00 2.27 C ATOM 348 NE ARG A 23 0.533 -5.678 -6.189 1.00 2.34 N ATOM 349 CZ ARG A 23 0.741 -5.266 -7.446 1.00 3.12 C ATOM 350 NH1 ARG A 23 1.975 -5.040 -7.904 1.00 3.82 N ATOM 351 NH2 ARG A 23 -0.304 -5.084 -8.245 1.00 4.01 N ATOM 0 H ARG A 23 -1.790 -7.946 -2.264 1.00 1.10 H new ATOM 0 HA ARG A 23 0.197 -5.972 -1.472 1.00 0.94 H new ATOM 0 HB2 ARG A 23 -0.390 -7.423 -3.775 1.00 1.25 H new ATOM 0 HB3 ARG A 23 -1.005 -5.827 -4.158 1.00 1.25 H new ATOM 0 HG2 ARG A 23 1.188 -4.840 -3.410 1.00 1.50 H new ATOM 0 HG3 ARG A 23 1.794 -6.460 -3.127 1.00 1.50 H new ATOM 0 HD2 ARG A 23 2.405 -5.233 -5.351 1.00 2.27 H new ATOM 0 HD3 ARG A 23 2.009 -6.940 -5.394 1.00 2.27 H new ATOM 0 HE ARG A 23 -0.433 -5.814 -5.890 1.00 2.34 H new ATOM 0 HH11 ARG A 23 2.780 -5.181 -7.293 1.00 3.82 H new ATOM 0 HH12 ARG A 23 2.113 -4.726 -8.865 1.00 3.82 H new ATOM 0 HH21 ARG A 23 -1.247 -5.258 -7.898 1.00 4.01 H new ATOM 0 HH22 ARG A 23 -0.163 -4.770 -9.205 1.00 4.01 H new ATOM 365 N ALA A 24 -1.263 -3.882 -1.341 1.00 0.61 N ATOM 366 CA ALA A 24 -2.051 -2.656 -1.300 1.00 0.64 C ATOM 367 C ALA A 24 -1.308 -1.569 -2.062 1.00 0.60 C ATOM 368 O ALA A 24 -0.118 -1.718 -2.349 1.00 0.75 O ATOM 369 CB ALA A 24 -2.278 -2.223 0.145 1.00 0.82 C ATOM 0 H ALA A 24 -0.352 -3.799 -0.890 1.00 0.61 H new ATOM 0 HA ALA A 24 -3.023 -2.830 -1.762 1.00 0.64 H new ATOM 0 HB1 ALA A 24 -2.868 -1.306 0.162 1.00 0.82 H new ATOM 0 HB2 ALA A 24 -2.812 -3.008 0.680 1.00 0.82 H new ATOM 0 HB3 ALA A 24 -1.317 -2.045 0.627 1.00 0.82 H new ATOM 375 N TYR A 25 -2.001 -0.475 -2.379 1.00 0.65 N ATOM 376 CA TYR A 25 -1.433 0.647 -3.108 1.00 0.64 C ATOM 377 C TYR A 25 -1.484 1.852 -2.185 1.00 0.74 C ATOM 378 O TYR A 25 -2.557 2.263 -1.759 1.00 0.79 O ATOM 379 CB TYR A 25 -2.248 0.900 -4.382 1.00 0.64 C ATOM 380 CG TYR A 25 -2.397 -0.341 -5.231 1.00 0.85 C ATOM 381 CD1 TYR A 25 -3.372 -1.285 -4.867 1.00 1.06 C ATOM 382 CD2 TYR A 25 -1.430 -0.679 -6.193 1.00 0.95 C ATOM 383 CE1 TYR A 25 -3.346 -2.570 -5.421 1.00 1.29 C ATOM 384 CE2 TYR A 25 -1.477 -1.932 -6.829 1.00 1.18 C ATOM 385 CZ TYR A 25 -2.451 -2.870 -6.454 1.00 1.35 C ATOM 386 OH TYR A 25 -2.549 -4.058 -7.110 1.00 1.71 O ATOM 0 H TYR A 25 -2.982 -0.347 -2.132 1.00 0.65 H new ATOM 0 HA TYR A 25 -0.404 0.446 -3.408 1.00 0.64 H new ATOM 0 HB2 TYR A 25 -3.236 1.270 -4.109 1.00 0.64 H new ATOM 0 HB3 TYR A 25 -1.765 1.682 -4.969 1.00 0.64 H new ATOM 0 HD1 TYR A 25 -4.143 -1.019 -4.159 1.00 1.06 H new ATOM 0 HD2 TYR A 25 -0.650 0.024 -6.444 1.00 0.95 H new ATOM 0 HE1 TYR A 25 -4.017 -3.331 -5.051 1.00 1.29 H new ATOM 0 HE2 TYR A 25 -0.765 -2.172 -7.605 1.00 1.18 H new ATOM 0 HH TYR A 25 -3.483 -4.354 -7.113 1.00 1.71 H new ATOM 396 N PHE A 26 -0.320 2.419 -1.907 1.00 0.82 N ATOM 397 CA PHE A 26 -0.139 3.653 -1.167 1.00 0.90 C ATOM 398 C PHE A 26 0.984 4.374 -1.905 1.00 0.84 C ATOM 399 O PHE A 26 1.445 3.888 -2.940 1.00 0.94 O ATOM 400 CB PHE A 26 0.221 3.390 0.309 1.00 1.27 C ATOM 401 CG PHE A 26 -0.884 2.840 1.199 1.00 1.47 C ATOM 402 CD1 PHE A 26 -1.361 1.530 1.020 1.00 1.76 C ATOM 403 CD2 PHE A 26 -1.273 3.551 2.350 1.00 1.89 C ATOM 404 CE1 PHE A 26 -2.135 0.918 2.012 1.00 1.85 C ATOM 405 CE2 PHE A 26 -2.096 2.960 3.320 1.00 2.04 C ATOM 406 CZ PHE A 26 -2.528 1.638 3.147 1.00 1.80 C ATOM 0 H PHE A 26 0.565 2.009 -2.207 1.00 0.82 H new ATOM 0 HA PHE A 26 -1.053 4.246 -1.127 1.00 0.90 H new ATOM 0 HB2 PHE A 26 1.057 2.691 0.335 1.00 1.27 H new ATOM 0 HB3 PHE A 26 0.573 4.325 0.744 1.00 1.27 H new ATOM 0 HD1 PHE A 26 -1.129 0.993 0.112 1.00 1.76 H new ATOM 0 HD2 PHE A 26 -0.933 4.567 2.488 1.00 1.89 H new ATOM 0 HE1 PHE A 26 -2.431 -0.115 1.902 1.00 1.85 H new ATOM 0 HE2 PHE A 26 -2.395 3.520 4.194 1.00 2.04 H new ATOM 0 HZ PHE A 26 -3.163 1.175 3.888 1.00 1.80 H new ATOM 416 N ARG A 27 1.477 5.488 -1.382 1.00 0.91 N ATOM 417 CA ARG A 27 2.276 6.421 -2.137 1.00 0.93 C ATOM 418 C ARG A 27 3.045 7.253 -1.147 1.00 1.80 C ATOM 419 O ARG A 27 2.513 7.749 -0.156 1.00 2.69 O ATOM 420 CB ARG A 27 1.409 7.263 -3.097 1.00 1.67 C ATOM 421 CG ARG A 27 1.173 8.742 -2.761 1.00 1.96 C ATOM 422 CD ARG A 27 2.321 9.712 -3.107 1.00 2.11 C ATOM 423 NE ARG A 27 1.855 11.104 -2.976 1.00 2.72 N ATOM 424 CZ ARG A 27 1.907 12.122 -3.857 1.00 3.32 C ATOM 425 NH1 ARG A 27 2.632 12.040 -4.976 1.00 3.69 N ATOM 426 NH2 ARG A 27 1.231 13.229 -3.548 1.00 4.38 N ATOM 0 H ARG A 27 1.328 5.765 -0.412 1.00 0.91 H new ATOM 0 HA ARG A 27 2.978 5.897 -2.786 1.00 0.93 H new ATOM 0 HB2 ARG A 27 1.867 7.216 -4.085 1.00 1.67 H new ATOM 0 HB3 ARG A 27 0.435 6.781 -3.174 1.00 1.67 H new ATOM 0 HG2 ARG A 27 0.276 9.073 -3.284 1.00 1.96 H new ATOM 0 HG3 ARG A 27 0.967 8.822 -1.694 1.00 1.96 H new ATOM 0 HD2 ARG A 27 3.168 9.539 -2.444 1.00 2.11 H new ATOM 0 HD3 ARG A 27 2.670 9.530 -4.124 1.00 2.11 H new ATOM 0 HE ARG A 27 1.427 11.332 -2.079 1.00 2.72 H new ATOM 0 HH11 ARG A 27 3.162 11.193 -5.179 1.00 3.69 H new ATOM 0 HH12 ARG A 27 2.655 12.825 -5.627 1.00 3.69 H new ATOM 0 HH21 ARG A 27 0.705 13.278 -2.676 1.00 4.38 H new ATOM 0 HH22 ARG A 27 1.240 14.026 -4.184 1.00 4.38 H new ATOM 440 N ASN A 28 4.340 7.302 -1.411 1.00 2.25 N ATOM 441 CA ASN A 28 5.316 7.977 -0.578 1.00 3.26 C ATOM 442 C ASN A 28 6.140 8.928 -1.430 1.00 2.51 C ATOM 443 O ASN A 28 5.972 8.990 -2.650 1.00 1.74 O ATOM 444 CB ASN A 28 6.179 6.950 0.152 1.00 4.67 C ATOM 445 CG ASN A 28 7.007 6.087 -0.775 1.00 4.85 C ATOM 446 OD1 ASN A 28 7.841 6.604 -1.506 1.00 4.82 O ATOM 447 ND2 ASN A 28 6.829 4.776 -0.712 1.00 5.73 N ATOM 0 H ASN A 28 4.751 6.861 -2.234 1.00 2.25 H new ATOM 0 HA ASN A 28 4.812 8.571 0.184 1.00 3.26 H new ATOM 0 HB2 ASN A 28 6.844 7.471 0.841 1.00 4.67 H new ATOM 0 HB3 ASN A 28 5.535 6.309 0.754 1.00 4.67 H new ATOM 0 HD21 ASN A 28 7.399 4.156 -1.287 1.00 5.73 H new ATOM 0 HD22 ASN A 28 6.122 4.387 -0.088 1.00 5.73 H new ATOM 454 N GLY A 29 7.030 9.684 -0.799 1.00 3.18 N ATOM 455 CA GLY A 29 7.766 10.760 -1.437 1.00 2.95 C ATOM 456 C GLY A 29 8.897 10.283 -2.352 1.00 2.62 C ATOM 457 O GLY A 29 9.921 10.959 -2.453 1.00 2.91 O ATOM 0 H GLY A 29 7.262 9.562 0.187 1.00 3.18 H new ATOM 0 HA2 GLY A 29 7.072 11.366 -2.020 1.00 2.95 H new ATOM 0 HA3 GLY A 29 8.184 11.407 -0.666 1.00 2.95 H new ATOM 461 N LYS A 30 8.744 9.155 -3.046 1.00 2.65 N ATOM 462 CA LYS A 30 9.660 8.777 -4.111 1.00 3.07 C ATOM 463 C LYS A 30 9.192 9.533 -5.356 1.00 2.71 C ATOM 464 O LYS A 30 9.571 10.687 -5.556 1.00 3.13 O ATOM 465 CB LYS A 30 9.682 7.248 -4.237 1.00 3.83 C ATOM 466 CG LYS A 30 10.432 6.636 -3.036 1.00 4.99 C ATOM 467 CD LYS A 30 10.066 5.153 -2.887 1.00 6.33 C ATOM 468 CE LYS A 30 10.439 4.565 -1.519 1.00 7.93 C ATOM 469 NZ LYS A 30 11.873 4.258 -1.385 1.00 8.39 N ATOM 0 H LYS A 30 7.990 8.488 -2.885 1.00 2.65 H new ATOM 0 HA LYS A 30 10.699 9.050 -3.926 1.00 3.07 H new ATOM 0 HB2 LYS A 30 8.663 6.862 -4.276 1.00 3.83 H new ATOM 0 HB3 LYS A 30 10.169 6.958 -5.168 1.00 3.83 H new ATOM 0 HG2 LYS A 30 11.508 6.741 -3.177 1.00 4.99 H new ATOM 0 HG3 LYS A 30 10.176 7.175 -2.124 1.00 4.99 H new ATOM 0 HD2 LYS A 30 8.994 5.034 -3.045 1.00 6.33 H new ATOM 0 HD3 LYS A 30 10.569 4.583 -3.668 1.00 6.33 H new ATOM 0 HE2 LYS A 30 10.152 5.270 -0.739 1.00 7.93 H new ATOM 0 HE3 LYS A 30 9.863 3.654 -1.354 1.00 7.93 H new ATOM 0 HZ1 LYS A 30 12.057 3.865 -0.440 1.00 8.39 H new ATOM 0 HZ2 LYS A 30 12.148 3.564 -2.108 1.00 8.39 H new ATOM 0 HZ3 LYS A 30 12.428 5.129 -1.512 1.00 8.39 H new ATOM 483 N GLY A 31 8.278 8.956 -6.125 1.00 2.27 N ATOM 484 CA GLY A 31 7.633 9.645 -7.240 1.00 2.24 C ATOM 485 C GLY A 31 6.208 9.213 -7.440 1.00 1.97 C ATOM 486 O GLY A 31 5.424 9.942 -8.057 1.00 2.48 O ATOM 0 H GLY A 31 7.961 7.995 -5.995 1.00 2.27 H new ATOM 0 HA2 GLY A 31 7.661 10.720 -7.063 1.00 2.24 H new ATOM 0 HA3 GLY A 31 8.197 9.457 -8.154 1.00 2.24 H new ATOM 490 N GLY A 32 5.821 8.082 -6.869 1.00 1.84 N ATOM 491 CA GLY A 32 4.415 7.852 -6.777 1.00 2.03 C ATOM 492 C GLY A 32 4.112 6.658 -5.922 1.00 1.63 C ATOM 493 O GLY A 32 4.634 6.549 -4.813 1.00 1.91 O ATOM 0 H GLY A 32 6.429 7.357 -6.488 1.00 1.84 H new ATOM 0 HA2 GLY A 32 3.927 8.733 -6.361 1.00 2.03 H new ATOM 0 HA3 GLY A 32 4.003 7.701 -7.775 1.00 2.03 H new ATOM 497 N CYS A 33 3.220 5.810 -6.418 1.00 1.21 N ATOM 498 CA CYS A 33 2.651 4.785 -5.579 1.00 0.89 C ATOM 499 C CYS A 33 3.638 3.646 -5.533 1.00 1.06 C ATOM 500 O CYS A 33 4.221 3.269 -6.550 1.00 1.31 O ATOM 501 CB CYS A 33 1.279 4.331 -6.078 1.00 0.70 C ATOM 502 SG CYS A 33 0.002 5.611 -5.990 1.00 0.77 S ATOM 0 H CYS A 33 2.885 5.817 -7.381 1.00 1.21 H new ATOM 0 HA CYS A 33 2.477 5.175 -4.576 1.00 0.89 H new ATOM 0 HB2 CYS A 33 1.372 3.996 -7.111 1.00 0.70 H new ATOM 0 HB3 CYS A 33 0.957 3.470 -5.492 1.00 0.70 H new ATOM 507 N ASP A 34 3.869 3.176 -4.322 1.00 1.19 N ATOM 508 CA ASP A 34 4.866 2.198 -3.958 1.00 1.61 C ATOM 509 C ASP A 34 4.065 1.134 -3.244 1.00 1.72 C ATOM 510 O ASP A 34 3.828 1.214 -2.037 1.00 2.80 O ATOM 511 CB ASP A 34 5.895 2.883 -3.070 1.00 2.09 C ATOM 512 CG ASP A 34 6.880 1.938 -2.418 1.00 2.93 C ATOM 513 OD1 ASP A 34 6.772 0.702 -2.528 1.00 3.48 O ATOM 514 OD2 ASP A 34 7.842 2.493 -1.845 1.00 3.85 O ATOM 0 H ASP A 34 3.328 3.490 -3.517 1.00 1.19 H new ATOM 0 HA ASP A 34 5.427 1.762 -4.785 1.00 1.61 H new ATOM 0 HB2 ASP A 34 6.447 3.610 -3.666 1.00 2.09 H new ATOM 0 HB3 ASP A 34 5.373 3.440 -2.292 1.00 2.09 H new ATOM 519 N SER A 35 3.499 0.253 -4.062 1.00 1.24 N ATOM 520 CA SER A 35 2.672 -0.837 -3.616 1.00 1.13 C ATOM 521 C SER A 35 3.542 -1.820 -2.848 1.00 1.02 C ATOM 522 O SER A 35 4.713 -2.006 -3.178 1.00 1.60 O ATOM 523 CB SER A 35 2.040 -1.499 -4.844 1.00 1.26 C ATOM 524 OG SER A 35 1.663 -0.497 -5.774 1.00 2.35 O ATOM 0 H SER A 35 3.612 0.287 -5.075 1.00 1.24 H new ATOM 0 HA SER A 35 1.876 -0.489 -2.958 1.00 1.13 H new ATOM 0 HB2 SER A 35 2.747 -2.190 -5.303 1.00 1.26 H new ATOM 0 HB3 SER A 35 1.169 -2.084 -4.548 1.00 1.26 H new ATOM 0 HG SER A 35 0.693 -0.525 -5.910 1.00 2.35 H new ATOM 530 N PHE A 36 2.963 -2.497 -1.873 1.00 0.91 N ATOM 531 CA PHE A 36 3.670 -3.377 -0.978 1.00 0.94 C ATOM 532 C PHE A 36 2.730 -4.428 -0.444 1.00 0.77 C ATOM 533 O PHE A 36 1.510 -4.248 -0.466 1.00 1.00 O ATOM 534 CB PHE A 36 4.326 -2.627 0.185 1.00 1.40 C ATOM 535 CG PHE A 36 3.751 -1.351 0.764 1.00 0.93 C ATOM 536 CD1 PHE A 36 2.432 -0.948 0.507 1.00 1.70 C ATOM 537 CD2 PHE A 36 4.624 -0.512 1.480 1.00 1.34 C ATOM 538 CE1 PHE A 36 1.982 0.271 1.006 1.00 2.55 C ATOM 539 CE2 PHE A 36 4.151 0.687 2.019 1.00 1.74 C ATOM 540 CZ PHE A 36 2.800 1.016 1.859 1.00 2.39 C ATOM 0 H PHE A 36 1.962 -2.444 -1.682 1.00 0.91 H new ATOM 0 HA PHE A 36 4.469 -3.847 -1.551 1.00 0.94 H new ATOM 0 HB2 PHE A 36 4.401 -3.336 1.009 1.00 1.40 H new ATOM 0 HB3 PHE A 36 5.344 -2.395 -0.129 1.00 1.40 H new ATOM 0 HD1 PHE A 36 1.772 -1.577 -0.072 1.00 1.70 H new ATOM 0 HD2 PHE A 36 5.658 -0.794 1.613 1.00 1.34 H new ATOM 0 HE1 PHE A 36 1.004 0.640 0.735 1.00 2.55 H new ATOM 0 HE2 PHE A 36 4.818 1.350 2.551 1.00 1.74 H new ATOM 0 HZ PHE A 36 2.386 1.854 2.400 1.00 2.39 H new ATOM 550 N TRP A 37 3.331 -5.509 0.033 1.00 0.78 N ATOM 551 CA TRP A 37 2.661 -6.510 0.826 1.00 0.72 C ATOM 552 C TRP A 37 2.452 -5.846 2.168 1.00 0.64 C ATOM 553 O TRP A 37 3.431 -5.414 2.781 1.00 0.77 O ATOM 554 CB TRP A 37 3.576 -7.735 0.937 1.00 1.01 C ATOM 555 CG TRP A 37 4.095 -8.143 -0.398 1.00 1.48 C ATOM 556 CD1 TRP A 37 5.329 -7.872 -0.870 1.00 2.13 C ATOM 557 CD2 TRP A 37 3.318 -8.590 -1.539 1.00 1.73 C ATOM 558 NE1 TRP A 37 5.367 -8.130 -2.222 1.00 2.80 N ATOM 559 CE2 TRP A 37 4.140 -8.526 -2.700 1.00 2.59 C ATOM 560 CE3 TRP A 37 1.970 -8.946 -1.722 1.00 1.44 C ATOM 561 CZ2 TRP A 37 3.646 -8.796 -3.983 1.00 3.06 C ATOM 562 CZ3 TRP A 37 1.465 -9.205 -3.004 1.00 1.96 C ATOM 563 CH2 TRP A 37 2.296 -9.141 -4.131 1.00 2.80 C ATOM 0 H TRP A 37 4.318 -5.712 -0.128 1.00 0.78 H new ATOM 0 HA TRP A 37 1.715 -6.852 0.406 1.00 0.72 H new ATOM 0 HB2 TRP A 37 4.410 -7.510 1.601 1.00 1.01 H new ATOM 0 HB3 TRP A 37 3.027 -8.563 1.385 1.00 1.01 H new ATOM 0 HD1 TRP A 37 6.158 -7.509 -0.280 1.00 2.13 H new ATOM 0 HE1 TRP A 37 6.203 -8.039 -2.799 1.00 2.80 H new ATOM 0 HE3 TRP A 37 1.316 -9.021 -0.865 1.00 1.44 H new ATOM 0 HZ2 TRP A 37 4.295 -8.739 -4.844 1.00 3.06 H new ATOM 0 HZ3 TRP A 37 0.422 -9.457 -3.125 1.00 1.96 H new ATOM 0 HH2 TRP A 37 1.897 -9.357 -5.111 1.00 2.80 H new ATOM 574 N ILE A 38 1.213 -5.720 2.635 1.00 0.80 N ATOM 575 CA ILE A 38 1.069 -5.332 4.024 1.00 0.88 C ATOM 576 C ILE A 38 1.539 -6.588 4.766 1.00 1.17 C ATOM 577 O ILE A 38 0.805 -7.575 4.817 1.00 2.50 O ATOM 578 CB ILE A 38 -0.364 -4.920 4.418 1.00 1.03 C ATOM 579 CG1 ILE A 38 -1.219 -4.432 3.246 1.00 1.02 C ATOM 580 CG2 ILE A 38 -0.261 -3.852 5.524 1.00 1.28 C ATOM 581 CD1 ILE A 38 -2.631 -4.100 3.694 1.00 1.11 C ATOM 0 H ILE A 38 0.351 -5.870 2.111 1.00 0.80 H new ATOM 0 HA ILE A 38 1.641 -4.435 4.263 1.00 0.88 H new ATOM 0 HB ILE A 38 -0.885 -5.807 4.779 1.00 1.03 H new ATOM 0 HG12 ILE A 38 -0.760 -3.550 2.801 1.00 1.02 H new ATOM 0 HG13 ILE A 38 -1.252 -5.199 2.473 1.00 1.02 H new ATOM 0 HG21 ILE A 38 -1.262 -3.541 5.823 1.00 1.28 H new ATOM 0 HG22 ILE A 38 0.262 -4.269 6.385 1.00 1.28 H new ATOM 0 HG23 ILE A 38 0.290 -2.990 5.147 1.00 1.28 H new ATOM 0 HD11 ILE A 38 -3.213 -3.756 2.839 1.00 1.11 H new ATOM 0 HD12 ILE A 38 -3.098 -4.990 4.116 1.00 1.11 H new ATOM 0 HD13 ILE A 38 -2.598 -3.315 4.449 1.00 1.11 H new ATOM 593 N CYS A 39 2.791 -6.639 5.221 1.00 0.94 N ATOM 594 CA CYS A 39 3.299 -7.844 5.878 1.00 0.99 C ATOM 595 C CYS A 39 2.404 -8.071 7.110 1.00 1.07 C ATOM 596 O CYS A 39 1.863 -7.100 7.638 1.00 1.19 O ATOM 597 CB CYS A 39 4.774 -7.657 6.248 1.00 1.17 C ATOM 598 SG CYS A 39 5.880 -9.075 6.450 1.00 1.59 S ATOM 0 H CYS A 39 3.462 -5.874 5.149 1.00 0.94 H new ATOM 0 HA CYS A 39 3.261 -8.718 5.228 1.00 0.99 H new ATOM 0 HB2 CYS A 39 5.215 -7.017 5.484 1.00 1.17 H new ATOM 0 HB3 CYS A 39 4.798 -7.099 7.184 1.00 1.17 H new ATOM 603 N PRO A 40 2.158 -9.305 7.556 1.00 1.25 N ATOM 604 CA PRO A 40 1.176 -9.621 8.591 1.00 1.39 C ATOM 605 C PRO A 40 1.354 -8.773 9.850 1.00 1.44 C ATOM 606 O PRO A 40 0.381 -8.284 10.422 1.00 1.74 O ATOM 607 CB PRO A 40 1.387 -11.106 8.897 1.00 1.54 C ATOM 608 CG PRO A 40 1.996 -11.657 7.607 1.00 2.25 C ATOM 609 CD PRO A 40 2.812 -10.487 7.068 1.00 1.50 C ATOM 0 HA PRO A 40 0.165 -9.404 8.247 1.00 1.39 H new ATOM 0 HB2 PRO A 40 2.053 -11.249 9.748 1.00 1.54 H new ATOM 0 HB3 PRO A 40 0.448 -11.602 9.141 1.00 1.54 H new ATOM 0 HG2 PRO A 40 2.623 -12.528 7.799 1.00 2.25 H new ATOM 0 HG3 PRO A 40 1.226 -11.968 6.901 1.00 2.25 H new ATOM 0 HD2 PRO A 40 3.844 -10.536 7.415 1.00 1.50 H new ATOM 0 HD3 PRO A 40 2.841 -10.498 5.978 1.00 1.50 H new ATOM 617 N GLU A 41 2.611 -8.610 10.269 1.00 1.34 N ATOM 618 CA GLU A 41 3.039 -7.757 11.353 1.00 1.45 C ATOM 619 C GLU A 41 2.387 -6.371 11.234 1.00 1.46 C ATOM 620 O GLU A 41 1.880 -5.815 12.212 1.00 1.77 O ATOM 621 CB GLU A 41 4.570 -7.693 11.238 1.00 1.58 C ATOM 622 CG GLU A 41 5.249 -7.207 12.510 1.00 1.87 C ATOM 623 CD GLU A 41 5.542 -8.319 13.491 1.00 2.50 C ATOM 624 OE1 GLU A 41 4.652 -9.147 13.766 1.00 3.66 O ATOM 625 OE2 GLU A 41 6.694 -8.348 13.968 1.00 3.04 O ATOM 0 H GLU A 41 3.390 -9.101 9.830 1.00 1.34 H new ATOM 0 HA GLU A 41 2.741 -8.139 12.329 1.00 1.45 H new ATOM 0 HB2 GLU A 41 4.950 -8.683 10.987 1.00 1.58 H new ATOM 0 HB3 GLU A 41 4.838 -7.030 10.415 1.00 1.58 H new ATOM 0 HG2 GLU A 41 6.182 -6.707 12.248 1.00 1.87 H new ATOM 0 HG3 GLU A 41 4.614 -6.464 12.992 1.00 1.87 H new ATOM 632 N ASP A 42 2.389 -5.820 10.021 1.00 1.38 N ATOM 633 CA ASP A 42 1.934 -4.479 9.701 1.00 1.69 C ATOM 634 C ASP A 42 0.412 -4.459 9.522 1.00 1.34 C ATOM 635 O ASP A 42 -0.105 -3.745 8.666 1.00 1.98 O ATOM 636 CB ASP A 42 2.666 -3.965 8.443 1.00 2.28 C ATOM 637 CG ASP A 42 4.136 -3.676 8.684 1.00 3.47 C ATOM 638 OD1 ASP A 42 4.858 -4.559 9.179 1.00 4.40 O ATOM 639 OD2 ASP A 42 4.529 -2.506 8.487 1.00 4.05 O ATOM 0 H ASP A 42 2.725 -6.325 9.201 1.00 1.38 H new ATOM 0 HA ASP A 42 2.172 -3.809 10.527 1.00 1.69 H new ATOM 0 HB2 ASP A 42 2.573 -4.705 7.648 1.00 2.28 H new ATOM 0 HB3 ASP A 42 2.177 -3.057 8.091 1.00 2.28 H new ATOM 644 N HIS A 43 -0.332 -5.162 10.375 1.00 1.15 N ATOM 645 CA HIS A 43 -1.753 -4.938 10.575 1.00 1.42 C ATOM 646 C HIS A 43 -1.856 -3.604 11.301 1.00 2.05 C ATOM 647 O HIS A 43 -1.863 -3.507 12.525 1.00 3.58 O ATOM 648 CB HIS A 43 -2.408 -6.112 11.319 1.00 1.71 C ATOM 649 CG HIS A 43 -3.007 -7.191 10.437 1.00 1.49 C ATOM 650 ND1 HIS A 43 -3.737 -8.256 10.903 1.00 1.85 N ATOM 651 CD2 HIS A 43 -3.132 -7.200 9.070 1.00 1.88 C ATOM 652 CE1 HIS A 43 -4.286 -8.887 9.856 1.00 2.18 C ATOM 653 NE2 HIS A 43 -3.978 -8.262 8.709 1.00 2.48 N ATOM 0 H HIS A 43 0.046 -5.913 10.952 1.00 1.15 H new ATOM 0 HA HIS A 43 -2.305 -4.890 9.636 1.00 1.42 H new ATOM 0 HB2 HIS A 43 -1.661 -6.570 11.968 1.00 1.71 H new ATOM 0 HB3 HIS A 43 -3.193 -5.718 11.965 1.00 1.71 H new ATOM 0 HD2 HIS A 43 -2.660 -6.508 8.388 1.00 1.88 H new ATOM 0 HE1 HIS A 43 -4.894 -9.777 9.926 1.00 2.18 H new ATOM 0 HE2 HIS A 43 -4.293 -8.507 7.770 1.00 2.48 H new ATOM 661 N THR A 44 -1.798 -2.570 10.480 1.00 1.41 N ATOM 662 CA THR A 44 -1.555 -1.182 10.818 1.00 2.08 C ATOM 663 C THR A 44 -2.834 -0.335 10.768 1.00 2.65 C ATOM 664 O THR A 44 -2.760 0.892 10.662 1.00 3.29 O ATOM 665 CB THR A 44 -0.467 -0.701 9.841 1.00 1.99 C ATOM 666 OG1 THR A 44 -0.027 0.613 10.125 1.00 2.80 O ATOM 667 CG2 THR A 44 -0.916 -0.745 8.374 1.00 1.32 C ATOM 0 H THR A 44 -1.931 -2.692 9.476 1.00 1.41 H new ATOM 0 HA THR A 44 -1.218 -1.075 11.849 1.00 2.08 H new ATOM 0 HB THR A 44 0.355 -1.403 9.985 1.00 1.99 H new ATOM 0 HG1 THR A 44 -0.785 1.153 10.432 1.00 2.80 H new ATOM 0 HG21 THR A 44 -0.106 -0.394 7.735 1.00 1.32 H new ATOM 0 HG22 THR A 44 -1.174 -1.769 8.103 1.00 1.32 H new ATOM 0 HG23 THR A 44 -1.787 -0.103 8.241 1.00 1.32 H new ATOM 675 N GLY A 45 -4.020 -0.945 10.794 1.00 2.67 N ATOM 676 CA GLY A 45 -5.250 -0.217 10.517 1.00 3.47 C ATOM 677 C GLY A 45 -5.162 0.375 9.115 1.00 3.95 C ATOM 678 O GLY A 45 -5.446 1.551 8.879 1.00 5.51 O ATOM 0 H GLY A 45 -4.150 -1.935 11.003 1.00 2.67 H new ATOM 0 HA2 GLY A 45 -6.109 -0.884 10.592 1.00 3.47 H new ATOM 0 HA3 GLY A 45 -5.395 0.574 11.253 1.00 3.47 H new ATOM 682 N ALA A 46 -4.720 -0.460 8.181 1.00 2.74 N ATOM 683 CA ALA A 46 -4.692 -0.194 6.765 1.00 2.77 C ATOM 684 C ALA A 46 -5.843 -1.014 6.229 1.00 1.99 C ATOM 685 O ALA A 46 -5.724 -2.226 6.106 1.00 2.54 O ATOM 686 CB ALA A 46 -3.371 -0.645 6.137 1.00 3.59 C ATOM 0 H ALA A 46 -4.355 -1.384 8.413 1.00 2.74 H new ATOM 0 HA ALA A 46 -4.777 0.869 6.539 1.00 2.77 H new ATOM 0 HB1 ALA A 46 -3.384 -0.430 5.069 1.00 3.59 H new ATOM 0 HB2 ALA A 46 -2.544 -0.110 6.605 1.00 3.59 H new ATOM 0 HB3 ALA A 46 -3.243 -1.717 6.290 1.00 3.59 H new ATOM 692 N ASP A 47 -6.964 -0.351 5.995 1.00 1.53 N ATOM 693 CA ASP A 47 -8.096 -0.864 5.229 1.00 1.61 C ATOM 694 C ASP A 47 -7.909 -0.630 3.714 1.00 1.83 C ATOM 695 O ASP A 47 -8.577 -1.271 2.911 1.00 3.36 O ATOM 696 CB ASP A 47 -9.370 -0.224 5.781 1.00 2.10 C ATOM 697 CG ASP A 47 -10.634 -0.848 5.243 1.00 3.03 C ATOM 698 OD1 ASP A 47 -10.720 -2.093 5.198 1.00 3.91 O ATOM 699 OD2 ASP A 47 -11.592 -0.080 5.030 1.00 3.62 O ATOM 0 H ASP A 47 -7.119 0.594 6.345 1.00 1.53 H new ATOM 0 HA ASP A 47 -8.170 -1.946 5.341 1.00 1.61 H new ATOM 0 HB2 ASP A 47 -9.367 -0.305 6.868 1.00 2.10 H new ATOM 0 HB3 ASP A 47 -9.367 0.839 5.541 1.00 2.10 H new ATOM 704 N TYR A 48 -6.961 0.256 3.364 1.00 1.26 N ATOM 705 CA TYR A 48 -6.261 0.495 2.090 1.00 1.15 C ATOM 706 C TYR A 48 -7.068 0.767 0.818 1.00 1.15 C ATOM 707 O TYR A 48 -8.196 0.315 0.640 1.00 1.27 O ATOM 708 CB TYR A 48 -5.200 -0.565 1.817 1.00 1.38 C ATOM 709 CG TYR A 48 -5.656 -1.978 2.026 1.00 2.71 C ATOM 710 CD1 TYR A 48 -6.578 -2.593 1.161 1.00 3.73 C ATOM 711 CD2 TYR A 48 -5.320 -2.587 3.238 1.00 3.99 C ATOM 712 CE1 TYR A 48 -7.266 -3.737 1.598 1.00 5.09 C ATOM 713 CE2 TYR A 48 -5.954 -3.760 3.639 1.00 5.24 C ATOM 714 CZ TYR A 48 -6.980 -4.288 2.859 1.00 5.56 C ATOM 715 OH TYR A 48 -7.497 -5.490 3.220 1.00 7.00 O ATOM 0 H TYR A 48 -6.622 0.912 4.067 1.00 1.26 H new ATOM 0 HA TYR A 48 -5.821 1.470 2.298 1.00 1.15 H new ATOM 0 HB2 TYR A 48 -4.855 -0.458 0.789 1.00 1.38 H new ATOM 0 HB3 TYR A 48 -4.342 -0.375 2.462 1.00 1.38 H new ATOM 0 HD1 TYR A 48 -6.755 -2.191 0.174 1.00 3.73 H new ATOM 0 HD2 TYR A 48 -4.563 -2.145 3.868 1.00 3.99 H new ATOM 0 HE1 TYR A 48 -8.014 -4.193 0.966 1.00 5.09 H new ATOM 0 HE2 TYR A 48 -5.652 -4.257 4.549 1.00 5.24 H new ATOM 0 HH TYR A 48 -7.195 -5.718 4.124 1.00 7.00 H new ATOM 725 N TYR A 49 -6.422 1.471 -0.115 1.00 1.12 N ATOM 726 CA TYR A 49 -6.799 1.442 -1.519 1.00 1.09 C ATOM 727 C TYR A 49 -6.390 0.086 -2.093 1.00 1.07 C ATOM 728 O TYR A 49 -5.323 -0.435 -1.759 1.00 1.29 O ATOM 729 CB TYR A 49 -6.068 2.534 -2.303 1.00 1.03 C ATOM 730 CG TYR A 49 -6.493 3.973 -2.099 1.00 0.90 C ATOM 731 CD1 TYR A 49 -7.364 4.377 -1.069 1.00 1.70 C ATOM 732 CD2 TYR A 49 -6.027 4.918 -3.025 1.00 1.81 C ATOM 733 CE1 TYR A 49 -7.767 5.721 -0.984 1.00 1.39 C ATOM 734 CE2 TYR A 49 -6.436 6.255 -2.945 1.00 2.26 C ATOM 735 CZ TYR A 49 -7.311 6.655 -1.929 1.00 1.29 C ATOM 736 OH TYR A 49 -7.673 7.965 -1.847 1.00 1.77 O ATOM 0 H TYR A 49 -5.625 2.074 0.087 1.00 1.12 H new ATOM 0 HA TYR A 49 -7.873 1.606 -1.602 1.00 1.09 H new ATOM 0 HB2 TYR A 49 -5.008 2.463 -2.061 1.00 1.03 H new ATOM 0 HB3 TYR A 49 -6.169 2.305 -3.364 1.00 1.03 H new ATOM 0 HD1 TYR A 49 -7.721 3.657 -0.347 1.00 1.70 H new ATOM 0 HD2 TYR A 49 -5.347 4.612 -3.806 1.00 1.81 H new ATOM 0 HE1 TYR A 49 -8.429 6.036 -0.191 1.00 1.39 H new ATOM 0 HE2 TYR A 49 -6.077 6.975 -3.665 1.00 2.26 H new ATOM 0 HH TYR A 49 -7.263 8.464 -2.584 1.00 1.77 H new ATOM 746 N SER A 50 -7.224 -0.479 -2.962 1.00 0.89 N ATOM 747 CA SER A 50 -7.133 -1.880 -3.352 1.00 0.98 C ATOM 748 C SER A 50 -6.723 -2.067 -4.814 1.00 1.05 C ATOM 749 O SER A 50 -6.490 -3.201 -5.238 1.00 1.36 O ATOM 750 CB SER A 50 -8.480 -2.538 -3.046 1.00 1.18 C ATOM 751 OG SER A 50 -9.521 -1.674 -3.469 1.00 1.22 O ATOM 0 H SER A 50 -7.985 0.026 -3.417 1.00 0.89 H new ATOM 0 HA SER A 50 -6.340 -2.361 -2.779 1.00 0.98 H new ATOM 0 HB2 SER A 50 -8.555 -3.497 -3.558 1.00 1.18 H new ATOM 0 HB3 SER A 50 -8.567 -2.739 -1.978 1.00 1.18 H new ATOM 0 HG SER A 50 -10.388 -2.089 -3.278 1.00 1.22 H new ATOM 757 N SER A 51 -6.635 -0.994 -5.607 1.00 0.94 N ATOM 758 CA SER A 51 -6.218 -1.082 -6.997 1.00 1.09 C ATOM 759 C SER A 51 -5.247 0.047 -7.360 1.00 0.98 C ATOM 760 O SER A 51 -5.253 1.117 -6.751 1.00 0.89 O ATOM 761 CB SER A 51 -7.461 -1.125 -7.886 1.00 1.36 C ATOM 762 OG SER A 51 -8.303 -0.008 -7.657 1.00 1.47 O ATOM 0 H SER A 51 -6.852 -0.046 -5.298 1.00 0.94 H new ATOM 0 HA SER A 51 -5.659 -2.003 -7.162 1.00 1.09 H new ATOM 0 HB2 SER A 51 -7.160 -1.146 -8.933 1.00 1.36 H new ATOM 0 HB3 SER A 51 -8.015 -2.044 -7.695 1.00 1.36 H new ATOM 0 HG SER A 51 -9.087 -0.064 -8.242 1.00 1.47 H new ATOM 768 N TYR A 52 -4.386 -0.211 -8.346 1.00 1.07 N ATOM 769 CA TYR A 52 -3.291 0.668 -8.720 1.00 1.03 C ATOM 770 C TYR A 52 -3.787 2.019 -9.200 1.00 0.89 C ATOM 771 O TYR A 52 -3.359 3.046 -8.674 1.00 0.79 O ATOM 772 CB TYR A 52 -2.419 -0.012 -9.786 1.00 1.24 C ATOM 773 CG TYR A 52 -1.230 0.800 -10.270 1.00 1.32 C ATOM 774 CD1 TYR A 52 -1.393 1.732 -11.312 1.00 1.43 C ATOM 775 CD2 TYR A 52 0.033 0.653 -9.666 1.00 1.42 C ATOM 776 CE1 TYR A 52 -0.332 2.577 -11.679 1.00 1.57 C ATOM 777 CE2 TYR A 52 1.093 1.502 -10.034 1.00 1.53 C ATOM 778 CZ TYR A 52 0.912 2.467 -11.038 1.00 1.59 C ATOM 779 OH TYR A 52 1.909 3.350 -11.326 1.00 1.76 O ATOM 0 H TYR A 52 -4.437 -1.056 -8.915 1.00 1.07 H new ATOM 0 HA TYR A 52 -2.686 0.853 -7.832 1.00 1.03 H new ATOM 0 HB2 TYR A 52 -2.053 -0.956 -9.383 1.00 1.24 H new ATOM 0 HB3 TYR A 52 -3.046 -0.253 -10.644 1.00 1.24 H new ATOM 0 HD1 TYR A 52 -2.337 1.798 -11.832 1.00 1.43 H new ATOM 0 HD2 TYR A 52 0.188 -0.112 -8.920 1.00 1.42 H new ATOM 0 HE1 TYR A 52 -0.474 3.313 -12.456 1.00 1.57 H new ATOM 0 HE2 TYR A 52 2.050 1.411 -9.542 1.00 1.53 H new ATOM 0 HH TYR A 52 1.602 4.262 -11.141 1.00 1.76 H new ATOM 789 N ARG A 53 -4.613 2.047 -10.246 1.00 0.94 N ATOM 790 CA ARG A 53 -4.945 3.320 -10.865 1.00 0.91 C ATOM 791 C ARG A 53 -5.572 4.250 -9.834 1.00 0.84 C ATOM 792 O ARG A 53 -5.297 5.445 -9.867 1.00 0.89 O ATOM 793 CB ARG A 53 -5.851 3.176 -12.084 1.00 1.13 C ATOM 794 CG ARG A 53 -5.893 4.514 -12.842 1.00 1.93 C ATOM 795 CD ARG A 53 -7.263 4.719 -13.471 1.00 2.65 C ATOM 796 NE ARG A 53 -7.408 3.814 -14.611 1.00 3.22 N ATOM 797 CZ ARG A 53 -8.077 2.658 -14.653 1.00 3.86 C ATOM 798 NH1 ARG A 53 -8.815 2.243 -13.620 1.00 4.35 N ATOM 799 NH2 ARG A 53 -7.961 1.927 -15.757 1.00 4.88 N ATOM 0 H ARG A 53 -5.050 1.228 -10.668 1.00 0.94 H new ATOM 0 HA ARG A 53 -4.013 3.751 -11.229 1.00 0.91 H new ATOM 0 HB2 ARG A 53 -5.480 2.386 -12.737 1.00 1.13 H new ATOM 0 HB3 ARG A 53 -6.855 2.888 -11.774 1.00 1.13 H new ATOM 0 HG2 ARG A 53 -5.672 5.334 -12.159 1.00 1.93 H new ATOM 0 HG3 ARG A 53 -5.124 4.527 -13.615 1.00 1.93 H new ATOM 0 HD2 ARG A 53 -8.046 4.527 -12.737 1.00 2.65 H new ATOM 0 HD3 ARG A 53 -7.377 5.753 -13.796 1.00 2.65 H new ATOM 0 HE ARG A 53 -6.945 4.098 -15.474 1.00 3.22 H new ATOM 0 HH11 ARG A 53 -8.877 2.812 -12.776 1.00 4.35 H new ATOM 0 HH12 ARG A 53 -9.317 1.357 -13.675 1.00 4.35 H new ATOM 0 HH21 ARG A 53 -7.379 2.256 -16.528 1.00 4.88 H new ATOM 0 HH22 ARG A 53 -8.454 1.037 -15.834 1.00 4.88 H new ATOM 813 N ASP A 54 -6.392 3.730 -8.922 1.00 0.89 N ATOM 814 CA ASP A 54 -6.926 4.559 -7.855 1.00 0.93 C ATOM 815 C ASP A 54 -5.832 5.299 -7.106 1.00 0.81 C ATOM 816 O ASP A 54 -5.861 6.525 -7.059 1.00 0.92 O ATOM 817 CB ASP A 54 -7.876 3.799 -6.921 1.00 1.13 C ATOM 818 CG ASP A 54 -9.317 4.066 -7.294 1.00 1.68 C ATOM 819 OD1 ASP A 54 -9.643 4.096 -8.501 1.00 2.46 O ATOM 820 OD2 ASP A 54 -10.075 4.390 -6.356 1.00 2.46 O ATOM 0 H ASP A 54 -6.694 2.756 -8.903 1.00 0.89 H new ATOM 0 HA ASP A 54 -7.541 5.318 -8.338 1.00 0.93 H new ATOM 0 HB2 ASP A 54 -7.672 2.730 -6.978 1.00 1.13 H new ATOM 0 HB3 ASP A 54 -7.700 4.102 -5.889 1.00 1.13 H new ATOM 825 N CYS A 55 -4.847 4.592 -6.555 1.00 0.67 N ATOM 826 CA CYS A 55 -3.751 5.284 -5.884 1.00 0.64 C ATOM 827 C CYS A 55 -3.050 6.242 -6.825 1.00 0.77 C ATOM 828 O CYS A 55 -2.700 7.354 -6.441 1.00 0.97 O ATOM 829 CB CYS A 55 -2.764 4.267 -5.305 1.00 0.48 C ATOM 830 SG CYS A 55 -1.306 4.966 -4.492 1.00 0.56 S ATOM 0 H CYS A 55 -4.785 3.574 -6.558 1.00 0.67 H new ATOM 0 HA CYS A 55 -4.166 5.873 -5.066 1.00 0.64 H new ATOM 0 HB2 CYS A 55 -3.294 3.642 -4.586 1.00 0.48 H new ATOM 0 HB3 CYS A 55 -2.430 3.613 -6.110 1.00 0.48 H new ATOM 835 N PHE A 56 -2.859 5.822 -8.072 1.00 0.79 N ATOM 836 CA PHE A 56 -2.106 6.627 -9.005 1.00 0.94 C ATOM 837 C PHE A 56 -2.825 7.961 -9.203 1.00 1.09 C ATOM 838 O PHE A 56 -2.299 9.018 -8.880 1.00 1.15 O ATOM 839 CB PHE A 56 -1.878 5.874 -10.321 1.00 1.02 C ATOM 840 CG PHE A 56 -0.743 6.491 -11.100 1.00 1.22 C ATOM 841 CD1 PHE A 56 0.559 6.314 -10.595 1.00 1.15 C ATOM 842 CD2 PHE A 56 -0.996 7.495 -12.051 1.00 1.51 C ATOM 843 CE1 PHE A 56 1.584 7.196 -10.969 1.00 1.35 C ATOM 844 CE2 PHE A 56 0.044 8.345 -12.462 1.00 1.64 C ATOM 845 CZ PHE A 56 1.329 8.207 -11.911 1.00 1.56 C ATOM 0 H PHE A 56 -3.212 4.942 -8.448 1.00 0.79 H new ATOM 0 HA PHE A 56 -1.114 6.834 -8.603 1.00 0.94 H new ATOM 0 HB2 PHE A 56 -1.656 4.827 -10.113 1.00 1.02 H new ATOM 0 HB3 PHE A 56 -2.789 5.894 -10.919 1.00 1.02 H new ATOM 0 HD1 PHE A 56 0.769 5.498 -9.919 1.00 1.15 H new ATOM 0 HD2 PHE A 56 -1.987 7.612 -12.464 1.00 1.51 H new ATOM 0 HE1 PHE A 56 2.567 7.098 -10.534 1.00 1.35 H new ATOM 0 HE2 PHE A 56 -0.145 9.107 -13.204 1.00 1.64 H new ATOM 0 HZ PHE A 56 2.120 8.878 -12.211 1.00 1.56 H new ATOM 855 N ASN A 57 -4.058 7.941 -9.700 1.00 1.24 N ATOM 856 CA ASN A 57 -4.724 9.187 -10.039 1.00 1.52 C ATOM 857 C ASN A 57 -5.138 9.944 -8.789 1.00 1.54 C ATOM 858 O ASN A 57 -5.048 11.170 -8.774 1.00 1.80 O ATOM 859 CB ASN A 57 -5.914 8.984 -10.986 1.00 1.81 C ATOM 860 CG ASN A 57 -7.200 8.621 -10.249 1.00 1.55 C ATOM 861 OD1 ASN A 57 -8.020 9.476 -9.926 1.00 2.80 O ATOM 862 ND2 ASN A 57 -7.406 7.345 -9.966 1.00 2.01 N ATOM 0 H ASN A 57 -4.603 7.096 -9.873 1.00 1.24 H new ATOM 0 HA ASN A 57 -3.997 9.793 -10.580 1.00 1.52 H new ATOM 0 HB2 ASN A 57 -6.075 9.896 -11.561 1.00 1.81 H new ATOM 0 HB3 ASN A 57 -5.674 8.196 -11.700 1.00 1.81 H new ATOM 0 HD21 ASN A 57 -8.254 7.062 -9.474 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.717 6.644 -10.240 1.00 2.01 H new ATOM 869 N ALA A 58 -5.589 9.254 -7.739 1.00 1.42 N ATOM 870 CA ALA A 58 -6.173 9.952 -6.608 1.00 1.61 C ATOM 871 C ALA A 58 -5.092 10.437 -5.648 1.00 1.24 C ATOM 872 O ALA A 58 -5.432 10.951 -4.582 1.00 1.32 O ATOM 873 CB ALA A 58 -7.189 9.057 -5.898 1.00 2.05 C ATOM 0 H ALA A 58 -5.560 8.238 -7.654 1.00 1.42 H new ATOM 0 HA ALA A 58 -6.698 10.832 -6.978 1.00 1.61 H new ATOM 0 HB1 ALA A 58 -7.618 9.594 -5.052 1.00 2.05 H new ATOM 0 HB2 ALA A 58 -7.982 8.783 -6.594 1.00 2.05 H new ATOM 0 HB3 ALA A 58 -6.692 8.155 -5.541 1.00 2.05 H new ATOM 879 N CYS A 59 -3.806 10.253 -5.966 1.00 1.13 N ATOM 880 CA CYS A 59 -2.735 10.670 -5.071 1.00 1.01 C ATOM 881 C CYS A 59 -1.537 11.257 -5.810 1.00 0.95 C ATOM 882 O CYS A 59 -0.823 12.057 -5.206 1.00 1.04 O ATOM 883 CB CYS A 59 -2.287 9.523 -4.158 1.00 1.09 C ATOM 884 SG CYS A 59 -3.603 8.512 -3.452 1.00 2.93 S ATOM 0 H CYS A 59 -3.488 9.820 -6.833 1.00 1.13 H new ATOM 0 HA CYS A 59 -3.154 11.465 -4.455 1.00 1.01 H new ATOM 0 HB2 CYS A 59 -1.621 8.873 -4.725 1.00 1.09 H new ATOM 0 HB3 CYS A 59 -1.701 9.944 -3.341 1.00 1.09 H new ATOM 889 N ILE A 60 -1.269 10.866 -7.059 1.00 1.00 N ATOM 890 CA ILE A 60 -0.117 11.354 -7.811 1.00 1.11 C ATOM 891 C ILE A 60 -0.532 12.546 -8.672 1.00 1.35 C ATOM 892 O ILE A 60 0.416 13.240 -9.106 1.00 2.92 O ATOM 893 CB ILE A 60 0.544 10.216 -8.625 1.00 1.11 C ATOM 894 CG1 ILE A 60 0.789 8.988 -7.737 1.00 0.96 C ATOM 895 CG2 ILE A 60 1.877 10.635 -9.276 1.00 1.37 C ATOM 896 CD1 ILE A 60 1.642 9.336 -6.523 1.00 1.00 C ATOM 0 H ILE A 60 -1.847 10.202 -7.575 1.00 1.00 H new ATOM 0 HA ILE A 60 0.648 11.704 -7.118 1.00 1.11 H new ATOM 0 HB ILE A 60 -0.156 9.973 -9.425 1.00 1.11 H new ATOM 0 HG12 ILE A 60 -0.166 8.581 -7.407 1.00 0.96 H new ATOM 0 HG13 ILE A 60 1.283 8.210 -8.319 1.00 0.96 H new ATOM 0 HG21 ILE A 60 2.290 9.794 -9.832 1.00 1.37 H new ATOM 0 HG22 ILE A 60 1.704 11.469 -9.956 1.00 1.37 H new ATOM 0 HG23 ILE A 60 2.581 10.938 -8.501 1.00 1.37 H new ATOM 0 HD11 ILE A 60 1.795 8.443 -5.917 1.00 1.00 H new ATOM 0 HD12 ILE A 60 2.607 9.719 -6.854 1.00 1.00 H new ATOM 0 HD13 ILE A 60 1.135 10.095 -5.928 1.00 1.00 H new TER 908 ILE A 60