USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 485 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 9 THR OG1 : rot -71:sc= -0.387 USER MOD Set 1.2: A 57 CYS SG : rot 73:sc= -1.41! USER MOD Single : A 3 SER OG : rot 170:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= -1.46 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= -1.62 USER MOD Single : A 14 THR OG1 : rot 100:sc= 0.191 USER MOD Single : A 15 GLN : amide:sc= -2.61! C(o=-2.6!,f=-2.8!) USER MOD Single : A 16 CYS SG : rot 180:sc= -0.516 USER MOD Single : A 20 CYS SG : rot 110:sc= 0.282 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot -165:sc= -3.05! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.976 K(o=-0.98,f=-3.6!) USER MOD Single : A 40 SER OG : rot -3:sc= 1.05 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.025 USER MOD Single : A 50 CYS SG : rot -28:sc= -0.753 USER MOD Single : A 51 LYS NZ :NH3+ 170:sc=-0.000905 (180deg=-0.173) USER MOD Single : A 53 CYS SG : rot 180:sc= 0.0323 USER MOD Single : A 55 THR OG1 : rot -102:sc= 0.199! USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.824! USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 0.534 -4.514 8.501 1.00 1.88 N ATOM 30 CA SER A 3 1.403 -4.925 7.412 1.00 1.48 C ATOM 31 C SER A 3 0.989 -4.222 6.118 1.00 1.35 C ATOM 32 O SER A 3 -0.169 -3.841 5.958 1.00 1.77 O ATOM 33 CB SER A 3 1.373 -6.443 7.226 1.00 1.66 C ATOM 34 OG SER A 3 0.246 -6.864 6.462 1.00 2.10 O ATOM 0 HA SER A 3 2.424 -4.638 7.662 1.00 1.48 H new ATOM 0 HB2 SER A 3 2.288 -6.766 6.730 1.00 1.66 H new ATOM 0 HB3 SER A 3 1.351 -6.928 8.202 1.00 1.66 H new ATOM 0 HG SER A 3 0.345 -7.811 6.228 1.00 2.10 H new ATOM 40 N VAL A 4 1.958 -4.073 5.227 1.00 1.21 N ATOM 41 CA VAL A 4 1.710 -3.423 3.951 1.00 1.17 C ATOM 42 C VAL A 4 2.580 -4.073 2.874 1.00 1.11 C ATOM 43 O VAL A 4 3.293 -3.382 2.148 1.00 1.70 O ATOM 44 CB VAL A 4 1.940 -1.916 4.078 1.00 1.41 C ATOM 45 CG1 VAL A 4 3.422 -1.604 4.295 1.00 2.13 C ATOM 46 CG2 VAL A 4 1.397 -1.173 2.855 1.00 2.53 C ATOM 0 H VAL A 4 2.917 -4.392 5.364 1.00 1.21 H new ATOM 0 HA VAL A 4 0.670 -3.555 3.651 1.00 1.17 H new ATOM 0 HB VAL A 4 1.392 -1.566 4.953 1.00 1.41 H new ATOM 0 HG11 VAL A 4 3.558 -0.526 4.382 1.00 2.13 H new ATOM 0 HG12 VAL A 4 3.766 -2.088 5.209 1.00 2.13 H new ATOM 0 HG13 VAL A 4 4.000 -1.975 3.449 1.00 2.13 H new ATOM 0 HG21 VAL A 4 1.573 -0.104 2.971 1.00 2.53 H new ATOM 0 HG22 VAL A 4 1.904 -1.529 1.958 1.00 2.53 H new ATOM 0 HG23 VAL A 4 0.326 -1.356 2.764 1.00 2.53 H new ATOM 56 N LYS A 5 2.493 -5.393 2.804 1.00 0.95 N ATOM 57 CA LYS A 5 3.265 -6.144 1.828 1.00 0.97 C ATOM 58 C LYS A 5 2.991 -5.584 0.430 1.00 0.98 C ATOM 59 O LYS A 5 2.336 -4.553 0.288 1.00 1.17 O ATOM 60 CB LYS A 5 2.981 -7.641 1.958 1.00 1.13 C ATOM 61 CG LYS A 5 4.130 -8.357 2.670 1.00 1.51 C ATOM 62 CD LYS A 5 5.297 -8.610 1.711 1.00 1.85 C ATOM 63 CE LYS A 5 4.958 -9.721 0.716 1.00 2.34 C ATOM 64 NZ LYS A 5 6.051 -9.889 -0.267 1.00 2.89 N ATOM 0 H LYS A 5 1.899 -5.962 3.407 1.00 0.95 H new ATOM 0 HA LYS A 5 4.333 -6.029 2.015 1.00 0.97 H new ATOM 0 HB2 LYS A 5 2.055 -7.792 2.512 1.00 1.13 H new ATOM 0 HB3 LYS A 5 2.835 -8.074 0.969 1.00 1.13 H new ATOM 0 HG2 LYS A 5 4.471 -7.756 3.513 1.00 1.51 H new ATOM 0 HG3 LYS A 5 3.777 -9.305 3.076 1.00 1.51 H new ATOM 0 HD2 LYS A 5 5.534 -7.693 1.171 1.00 1.85 H new ATOM 0 HD3 LYS A 5 6.186 -8.884 2.279 1.00 1.85 H new ATOM 0 HE2 LYS A 5 4.794 -10.657 1.250 1.00 2.34 H new ATOM 0 HE3 LYS A 5 4.029 -9.482 0.198 1.00 2.34 H new ATOM 0 HZ1 LYS A 5 5.804 -10.647 -0.935 1.00 2.89 H new ATOM 0 HZ2 LYS A 5 6.189 -9.000 -0.788 1.00 2.89 H new ATOM 0 HZ3 LYS A 5 6.930 -10.138 0.230 1.00 2.89 H new ATOM 78 N ILE A 6 3.507 -6.289 -0.566 1.00 1.22 N ATOM 79 CA ILE A 6 3.328 -5.877 -1.947 1.00 1.30 C ATOM 80 C ILE A 6 2.123 -6.610 -2.541 1.00 1.10 C ATOM 81 O ILE A 6 2.266 -7.374 -3.494 1.00 1.56 O ATOM 82 CB ILE A 6 4.621 -6.077 -2.739 1.00 1.72 C ATOM 83 CG1 ILE A 6 5.837 -5.632 -1.923 1.00 2.00 C ATOM 84 CG2 ILE A 6 4.549 -5.368 -4.093 1.00 2.05 C ATOM 85 CD1 ILE A 6 5.600 -4.261 -1.288 1.00 1.86 C ATOM 0 H ILE A 6 4.050 -7.144 -0.443 1.00 1.22 H new ATOM 0 HA ILE A 6 3.111 -4.810 -2.001 1.00 1.30 H new ATOM 0 HB ILE A 6 4.739 -7.142 -2.939 1.00 1.72 H new ATOM 0 HG12 ILE A 6 6.045 -6.366 -1.145 1.00 2.00 H new ATOM 0 HG13 ILE A 6 6.716 -5.592 -2.566 1.00 2.00 H new ATOM 0 HG21 ILE A 6 5.481 -5.526 -4.636 1.00 2.05 H new ATOM 0 HG22 ILE A 6 3.719 -5.772 -4.672 1.00 2.05 H new ATOM 0 HG23 ILE A 6 4.396 -4.300 -3.937 1.00 2.05 H new ATOM 0 HD11 ILE A 6 6.479 -3.969 -0.714 1.00 1.86 H new ATOM 0 HD12 ILE A 6 5.416 -3.525 -2.070 1.00 1.86 H new ATOM 0 HD13 ILE A 6 4.735 -4.311 -0.626 1.00 1.86 H new ATOM 97 N TYR A 7 0.965 -6.353 -1.952 1.00 0.83 N ATOM 98 CA TYR A 7 -0.263 -6.980 -2.411 1.00 0.69 C ATOM 99 C TYR A 7 -1.111 -5.996 -3.220 1.00 0.54 C ATOM 100 O TYR A 7 -0.954 -4.782 -3.092 1.00 0.55 O ATOM 101 CB TYR A 7 -1.031 -7.378 -1.150 1.00 0.67 C ATOM 102 CG TYR A 7 -0.421 -8.564 -0.398 1.00 0.87 C ATOM 103 CD1 TYR A 7 0.012 -9.673 -1.096 1.00 1.84 C ATOM 104 CD2 TYR A 7 -0.305 -8.525 0.976 1.00 2.08 C ATOM 105 CE1 TYR A 7 0.586 -10.789 -0.390 1.00 2.00 C ATOM 106 CE2 TYR A 7 0.269 -9.641 1.682 1.00 2.24 C ATOM 107 CZ TYR A 7 0.686 -10.717 0.964 1.00 1.40 C ATOM 108 OH TYR A 7 1.228 -11.772 1.632 1.00 1.69 O ATOM 0 H TYR A 7 0.851 -5.719 -1.161 1.00 0.83 H new ATOM 0 HA TYR A 7 -0.042 -7.833 -3.052 1.00 0.69 H new ATOM 0 HB2 TYR A 7 -1.077 -6.520 -0.479 1.00 0.67 H new ATOM 0 HB3 TYR A 7 -2.057 -7.624 -1.424 1.00 0.67 H new ATOM 0 HD1 TYR A 7 -0.080 -9.704 -2.172 1.00 1.84 H new ATOM 0 HD2 TYR A 7 -0.645 -7.657 1.522 1.00 2.08 H new ATOM 0 HE1 TYR A 7 0.929 -11.663 -0.924 1.00 2.00 H new ATOM 0 HE2 TYR A 7 0.366 -9.623 2.757 1.00 2.24 H new ATOM 0 HH TYR A 7 1.883 -12.221 1.058 1.00 1.69 H new ATOM 118 N ASP A 8 -1.994 -6.555 -4.036 1.00 0.52 N ATOM 119 CA ASP A 8 -2.867 -5.743 -4.866 1.00 0.46 C ATOM 120 C ASP A 8 -4.143 -5.417 -4.088 1.00 0.52 C ATOM 121 O ASP A 8 -5.203 -5.224 -4.681 1.00 0.77 O ATOM 122 CB ASP A 8 -3.267 -6.489 -6.139 1.00 0.54 C ATOM 123 CG ASP A 8 -4.419 -7.481 -5.973 1.00 1.22 C ATOM 124 OD1 ASP A 8 -4.140 -8.601 -5.495 1.00 1.54 O ATOM 125 OD2 ASP A 8 -5.555 -7.096 -6.330 1.00 2.71 O ATOM 0 H ASP A 8 -2.123 -7.562 -4.139 1.00 0.52 H new ATOM 0 HA ASP A 8 -2.328 -4.835 -5.135 1.00 0.46 H new ATOM 0 HB2 ASP A 8 -3.544 -5.758 -6.899 1.00 0.54 H new ATOM 0 HB3 ASP A 8 -2.397 -7.026 -6.516 1.00 0.54 H new ATOM 130 N THR A 9 -4.000 -5.367 -2.771 1.00 0.55 N ATOM 131 CA THR A 9 -5.128 -5.068 -1.906 1.00 0.61 C ATOM 132 C THR A 9 -5.531 -3.598 -2.044 1.00 0.52 C ATOM 133 O THR A 9 -5.039 -2.745 -1.306 1.00 0.54 O ATOM 134 CB THR A 9 -4.747 -5.463 -0.479 1.00 0.72 C ATOM 135 OG1 THR A 9 -5.838 -4.999 0.313 1.00 0.83 O ATOM 136 CG2 THR A 9 -3.546 -4.676 0.045 1.00 0.73 C ATOM 0 H THR A 9 -3.119 -5.529 -2.282 1.00 0.55 H new ATOM 0 HA THR A 9 -6.009 -5.642 -2.192 1.00 0.61 H new ATOM 0 HB THR A 9 -4.525 -6.530 -0.445 1.00 0.72 H new ATOM 0 HG1 THR A 9 -5.821 -4.020 0.352 1.00 0.83 H new ATOM 0 HG21 THR A 9 -3.317 -4.995 1.062 1.00 0.73 H new ATOM 0 HG22 THR A 9 -2.683 -4.859 -0.595 1.00 0.73 H new ATOM 0 HG23 THR A 9 -3.780 -3.611 0.043 1.00 0.73 H new ATOM 144 N CYS A 10 -6.420 -3.348 -2.993 1.00 0.48 N ATOM 145 CA CYS A 10 -6.894 -1.995 -3.236 1.00 0.43 C ATOM 146 C CYS A 10 -8.292 -2.080 -3.853 1.00 0.50 C ATOM 147 O CYS A 10 -8.506 -2.815 -4.817 1.00 0.66 O ATOM 148 CB CYS A 10 -5.927 -1.207 -4.121 1.00 0.38 C ATOM 149 SG CYS A 10 -5.869 0.590 -3.784 1.00 0.37 S ATOM 0 H CYS A 10 -6.825 -4.058 -3.603 1.00 0.48 H new ATOM 0 HA CYS A 10 -6.946 -1.450 -2.293 1.00 0.43 H new ATOM 0 HB2 CYS A 10 -4.925 -1.618 -3.996 1.00 0.38 H new ATOM 0 HB3 CYS A 10 -6.206 -1.358 -5.164 1.00 0.38 H new ATOM 0 HG CYS A 10 -5.018 1.155 -4.588 1.00 0.37 H new ATOM 154 N ILE A 11 -9.207 -1.317 -3.274 1.00 0.57 N ATOM 155 CA ILE A 11 -10.578 -1.296 -3.755 1.00 0.66 C ATOM 156 C ILE A 11 -10.875 0.070 -4.377 1.00 0.69 C ATOM 157 O ILE A 11 -11.926 0.264 -4.985 1.00 0.99 O ATOM 158 CB ILE A 11 -11.545 -1.686 -2.635 1.00 0.73 C ATOM 159 CG1 ILE A 11 -11.829 -0.495 -1.718 1.00 0.82 C ATOM 160 CG2 ILE A 11 -11.024 -2.896 -1.858 1.00 0.75 C ATOM 161 CD1 ILE A 11 -10.581 -0.101 -0.926 1.00 1.81 C ATOM 0 H ILE A 11 -9.026 -0.708 -2.476 1.00 0.57 H new ATOM 0 HA ILE A 11 -10.718 -2.040 -4.539 1.00 0.66 H new ATOM 0 HB ILE A 11 -12.493 -1.978 -3.087 1.00 0.73 H new ATOM 0 HG12 ILE A 11 -12.169 0.353 -2.313 1.00 0.82 H new ATOM 0 HG13 ILE A 11 -12.636 -0.746 -1.030 1.00 0.82 H new ATOM 0 HG21 ILE A 11 -11.730 -3.152 -1.068 1.00 0.75 H new ATOM 0 HG22 ILE A 11 -10.914 -3.743 -2.535 1.00 0.75 H new ATOM 0 HG23 ILE A 11 -10.057 -2.656 -1.417 1.00 0.75 H new ATOM 0 HD11 ILE A 11 -10.811 0.748 -0.283 1.00 1.81 H new ATOM 0 HD12 ILE A 11 -10.258 -0.943 -0.314 1.00 1.81 H new ATOM 0 HD13 ILE A 11 -9.783 0.173 -1.616 1.00 1.81 H new ATOM 173 N GLY A 12 -9.930 0.982 -4.202 1.00 0.64 N ATOM 174 CA GLY A 12 -10.077 2.325 -4.738 1.00 0.74 C ATOM 175 C GLY A 12 -10.167 3.357 -3.613 1.00 0.77 C ATOM 176 O GLY A 12 -10.822 4.388 -3.763 1.00 1.02 O ATOM 0 H GLY A 12 -9.059 0.818 -3.697 1.00 0.64 H new ATOM 0 HA2 GLY A 12 -9.230 2.558 -5.383 1.00 0.74 H new ATOM 0 HA3 GLY A 12 -10.973 2.377 -5.357 1.00 0.74 H new ATOM 180 N CYS A 13 -9.500 3.045 -2.512 1.00 0.76 N ATOM 181 CA CYS A 13 -9.497 3.933 -1.362 1.00 0.84 C ATOM 182 C CYS A 13 -8.107 4.562 -1.244 1.00 1.02 C ATOM 183 O CYS A 13 -7.158 4.100 -1.876 1.00 1.36 O ATOM 184 CB CYS A 13 -9.902 3.202 -0.080 1.00 0.76 C ATOM 185 SG CYS A 13 -8.626 3.186 1.230 1.00 0.66 S ATOM 0 H CYS A 13 -8.958 2.190 -2.392 1.00 0.76 H new ATOM 0 HA CYS A 13 -10.240 4.718 -1.505 1.00 0.84 H new ATOM 0 HB2 CYS A 13 -10.804 3.667 0.317 1.00 0.76 H new ATOM 0 HB3 CYS A 13 -10.158 2.173 -0.331 1.00 0.76 H new ATOM 0 HG CYS A 13 -9.077 2.544 2.267 1.00 0.66 H new ATOM 190 N THR A 14 -8.031 5.605 -0.432 1.00 1.04 N ATOM 191 CA THR A 14 -6.772 6.301 -0.224 1.00 1.24 C ATOM 192 C THR A 14 -6.511 6.494 1.271 1.00 0.94 C ATOM 193 O THR A 14 -6.569 7.614 1.776 1.00 1.42 O ATOM 194 CB THR A 14 -6.825 7.616 -1.005 1.00 1.81 C ATOM 195 OG1 THR A 14 -5.541 8.197 -0.794 1.00 3.08 O ATOM 196 CG2 THR A 14 -7.797 8.625 -0.390 1.00 2.25 C ATOM 0 H THR A 14 -8.820 5.986 0.090 1.00 1.04 H new ATOM 0 HA THR A 14 -5.931 5.717 -0.597 1.00 1.24 H new ATOM 0 HB THR A 14 -7.117 7.414 -2.036 1.00 1.81 H new ATOM 0 HG1 THR A 14 -4.973 8.028 -1.575 1.00 3.08 H new ATOM 0 HG21 THR A 14 -7.796 9.540 -0.983 1.00 2.25 H new ATOM 0 HG22 THR A 14 -8.801 8.202 -0.378 1.00 2.25 H new ATOM 0 HG23 THR A 14 -7.487 8.853 0.630 1.00 2.25 H new ATOM 204 N GLN A 15 -6.229 5.384 1.938 1.00 0.69 N ATOM 205 CA GLN A 15 -5.958 5.417 3.366 1.00 0.61 C ATOM 206 C GLN A 15 -4.474 5.152 3.630 1.00 1.02 C ATOM 207 O GLN A 15 -3.845 5.858 4.418 1.00 2.85 O ATOM 208 CB GLN A 15 -6.837 4.413 4.113 1.00 0.64 C ATOM 209 CG GLN A 15 -6.440 2.975 3.769 1.00 0.63 C ATOM 210 CD GLN A 15 -7.389 1.972 4.429 1.00 0.81 C ATOM 211 OE1 GLN A 15 -8.545 2.256 4.696 1.00 1.00 O ATOM 212 NE2 GLN A 15 -6.838 0.787 4.675 1.00 0.89 N ATOM 0 H GLN A 15 -6.182 4.456 1.516 1.00 0.69 H new ATOM 0 HA GLN A 15 -6.201 6.411 3.741 1.00 0.61 H new ATOM 0 HB2 GLN A 15 -6.745 4.572 5.187 1.00 0.64 H new ATOM 0 HB3 GLN A 15 -7.883 4.577 3.855 1.00 0.64 H new ATOM 0 HG2 GLN A 15 -6.455 2.838 2.688 1.00 0.63 H new ATOM 0 HG3 GLN A 15 -5.419 2.787 4.100 1.00 0.63 H new ATOM 0 HE21 GLN A 15 -5.864 0.616 4.426 1.00 0.89 H new ATOM 0 HE22 GLN A 15 -7.390 0.049 5.113 1.00 0.89 H new ATOM 221 N CYS A 16 -3.958 4.134 2.958 1.00 0.86 N ATOM 222 CA CYS A 16 -2.561 3.767 3.111 1.00 0.55 C ATOM 223 C CYS A 16 -1.726 4.661 2.191 1.00 0.51 C ATOM 224 O CYS A 16 -0.555 4.381 1.943 1.00 0.86 O ATOM 225 CB CYS A 16 -2.331 2.282 2.823 1.00 0.59 C ATOM 226 SG CYS A 16 -2.265 1.844 1.048 1.00 0.59 S ATOM 0 H CYS A 16 -4.483 3.551 2.306 1.00 0.86 H new ATOM 0 HA CYS A 16 -2.254 3.922 4.145 1.00 0.55 H new ATOM 0 HB2 CYS A 16 -1.396 1.976 3.293 1.00 0.59 H new ATOM 0 HB3 CYS A 16 -3.128 1.707 3.295 1.00 0.59 H new ATOM 0 HG CYS A 16 -2.065 0.566 0.924 1.00 0.59 H new ATOM 231 N VAL A 17 -2.363 5.720 1.712 1.00 0.64 N ATOM 232 CA VAL A 17 -1.694 6.657 0.826 1.00 0.79 C ATOM 233 C VAL A 17 -1.682 8.043 1.473 1.00 0.88 C ATOM 234 O VAL A 17 -1.367 9.036 0.817 1.00 1.11 O ATOM 235 CB VAL A 17 -2.361 6.644 -0.550 1.00 0.91 C ATOM 236 CG1 VAL A 17 -1.468 7.310 -1.599 1.00 1.18 C ATOM 237 CG2 VAL A 17 -2.728 5.219 -0.968 1.00 1.03 C ATOM 0 H VAL A 17 -3.335 5.949 1.921 1.00 0.64 H new ATOM 0 HA VAL A 17 -0.656 6.362 0.671 1.00 0.79 H new ATOM 0 HB VAL A 17 -3.283 7.221 -0.480 1.00 0.91 H new ATOM 0 HG11 VAL A 17 -1.966 7.287 -2.568 1.00 1.18 H new ATOM 0 HG12 VAL A 17 -1.279 8.345 -1.312 1.00 1.18 H new ATOM 0 HG13 VAL A 17 -0.522 6.773 -1.665 1.00 1.18 H new ATOM 0 HG21 VAL A 17 -3.201 5.238 -1.950 1.00 1.03 H new ATOM 0 HG22 VAL A 17 -1.826 4.609 -1.011 1.00 1.03 H new ATOM 0 HG23 VAL A 17 -3.419 4.793 -0.241 1.00 1.03 H new ATOM 247 N ARG A 18 -2.031 8.069 2.751 1.00 0.80 N ATOM 248 CA ARG A 18 -2.065 9.318 3.493 1.00 0.94 C ATOM 249 C ARG A 18 -1.152 9.232 4.718 1.00 0.84 C ATOM 250 O ARG A 18 -0.338 10.124 4.953 1.00 0.93 O ATOM 251 CB ARG A 18 -3.487 9.649 3.947 1.00 1.12 C ATOM 252 CG ARG A 18 -4.064 10.814 3.139 1.00 1.34 C ATOM 253 CD ARG A 18 -4.277 10.413 1.677 1.00 1.33 C ATOM 254 NE ARG A 18 -3.730 11.457 0.781 1.00 1.56 N ATOM 255 CZ ARG A 18 -3.355 11.237 -0.486 1.00 1.58 C ATOM 256 NH1 ARG A 18 -3.465 10.011 -1.015 1.00 2.63 N ATOM 257 NH2 ARG A 18 -2.869 12.244 -1.225 1.00 1.69 N ATOM 0 H ARG A 18 -2.293 7.245 3.292 1.00 0.80 H new ATOM 0 HA ARG A 18 -1.715 10.109 2.829 1.00 0.94 H new ATOM 0 HB2 ARG A 18 -4.123 8.771 3.831 1.00 1.12 H new ATOM 0 HB3 ARG A 18 -3.484 9.903 5.007 1.00 1.12 H new ATOM 0 HG2 ARG A 18 -5.012 11.130 3.575 1.00 1.34 H new ATOM 0 HG3 ARG A 18 -3.388 11.668 3.191 1.00 1.34 H new ATOM 0 HD2 ARG A 18 -3.789 9.459 1.478 1.00 1.33 H new ATOM 0 HD3 ARG A 18 -5.340 10.274 1.481 1.00 1.33 H new ATOM 0 HE ARG A 18 -3.633 12.402 1.151 1.00 1.56 H new ATOM 0 HH11 ARG A 18 -3.835 9.244 -0.453 1.00 2.63 H new ATOM 0 HH12 ARG A 18 -3.179 9.844 -1.980 1.00 2.63 H new ATOM 0 HH21 ARG A 18 -2.785 13.177 -0.823 1.00 1.69 H new ATOM 0 HH22 ARG A 18 -2.583 12.077 -2.190 1.00 1.69 H new ATOM 271 N ALA A 19 -1.319 8.151 5.465 1.00 0.75 N ATOM 272 CA ALA A 19 -0.520 7.938 6.660 1.00 0.80 C ATOM 273 C ALA A 19 0.901 7.541 6.254 1.00 0.78 C ATOM 274 O ALA A 19 1.255 6.363 6.294 1.00 1.78 O ATOM 275 CB ALA A 19 -1.192 6.883 7.542 1.00 0.86 C ATOM 0 H ALA A 19 -1.995 7.414 5.266 1.00 0.75 H new ATOM 0 HA ALA A 19 -0.451 8.855 7.245 1.00 0.80 H new ATOM 0 HB1 ALA A 19 -0.593 6.723 8.438 1.00 0.86 H new ATOM 0 HB2 ALA A 19 -2.186 7.227 7.827 1.00 0.86 H new ATOM 0 HB3 ALA A 19 -1.276 5.947 6.990 1.00 0.86 H new ATOM 281 N CYS A 20 1.677 8.544 5.874 1.00 0.98 N ATOM 282 CA CYS A 20 3.051 8.315 5.461 1.00 0.87 C ATOM 283 C CYS A 20 3.775 9.661 5.429 1.00 1.07 C ATOM 284 O CYS A 20 3.553 10.469 4.527 1.00 1.35 O ATOM 285 CB CYS A 20 3.124 7.594 4.112 1.00 0.89 C ATOM 286 SG CYS A 20 4.774 6.931 3.685 1.00 0.80 S ATOM 0 H CYS A 20 1.380 9.519 5.843 1.00 0.98 H new ATOM 0 HA CYS A 20 3.543 7.657 6.177 1.00 0.87 H new ATOM 0 HB2 CYS A 20 2.408 6.772 4.116 1.00 0.89 H new ATOM 0 HB3 CYS A 20 2.812 8.285 3.329 1.00 0.89 H new ATOM 0 HG CYS A 20 4.748 5.632 3.741 1.00 0.80 H new ATOM 291 N PRO A 21 4.650 9.868 6.449 1.00 1.03 N ATOM 292 CA PRO A 21 5.408 11.105 6.545 1.00 1.26 C ATOM 293 C PRO A 21 6.544 11.132 5.520 1.00 1.22 C ATOM 294 O PRO A 21 6.836 12.177 4.941 1.00 1.63 O ATOM 295 CB PRO A 21 5.903 11.151 7.982 1.00 1.34 C ATOM 296 CG PRO A 21 5.799 9.727 8.505 1.00 1.15 C ATOM 297 CD PRO A 21 4.938 8.935 7.534 1.00 0.92 C ATOM 0 HA PRO A 21 4.808 11.986 6.315 1.00 1.26 H new ATOM 0 HB2 PRO A 21 6.931 11.510 8.030 1.00 1.34 H new ATOM 0 HB3 PRO A 21 5.299 11.832 8.581 1.00 1.34 H new ATOM 0 HG2 PRO A 21 6.789 9.279 8.591 1.00 1.15 H new ATOM 0 HG3 PRO A 21 5.358 9.718 9.502 1.00 1.15 H new ATOM 0 HD2 PRO A 21 5.463 8.052 7.169 1.00 0.92 H new ATOM 0 HD3 PRO A 21 4.022 8.587 8.011 1.00 0.92 H new ATOM 305 N LEU A 22 7.153 9.972 5.329 1.00 0.92 N ATOM 306 CA LEU A 22 8.250 9.850 4.384 1.00 0.99 C ATOM 307 C LEU A 22 7.698 9.906 2.958 1.00 1.13 C ATOM 308 O LEU A 22 7.451 10.988 2.427 1.00 2.06 O ATOM 309 CB LEU A 22 9.073 8.593 4.676 1.00 0.97 C ATOM 310 CG LEU A 22 9.816 8.573 6.014 1.00 0.90 C ATOM 311 CD1 LEU A 22 9.111 7.660 7.019 1.00 1.28 C ATOM 312 CD2 LEU A 22 11.284 8.188 5.820 1.00 1.30 C ATOM 0 H LEU A 22 6.908 9.108 5.812 1.00 0.92 H new ATOM 0 HA LEU A 22 8.940 10.687 4.492 1.00 0.99 H new ATOM 0 HB2 LEU A 22 8.407 7.731 4.640 1.00 0.97 H new ATOM 0 HB3 LEU A 22 9.803 8.467 3.876 1.00 0.97 H new ATOM 0 HG LEU A 22 9.800 9.581 6.429 1.00 0.90 H new ATOM 0 HD11 LEU A 22 9.659 7.664 7.961 1.00 1.28 H new ATOM 0 HD12 LEU A 22 8.096 8.020 7.188 1.00 1.28 H new ATOM 0 HD13 LEU A 22 9.074 6.644 6.625 1.00 1.28 H new ATOM 0 HD21 LEU A 22 11.789 8.181 6.786 1.00 1.30 H new ATOM 0 HD22 LEU A 22 11.344 7.196 5.372 1.00 1.30 H new ATOM 0 HD23 LEU A 22 11.766 8.912 5.163 1.00 1.30 H new ATOM 324 N ASP A 23 7.522 8.728 2.379 1.00 1.11 N ATOM 325 CA ASP A 23 7.004 8.629 1.025 1.00 1.19 C ATOM 326 C ASP A 23 7.333 7.247 0.457 1.00 1.10 C ATOM 327 O ASP A 23 8.296 7.093 -0.291 1.00 1.47 O ATOM 328 CB ASP A 23 7.642 9.679 0.113 1.00 1.59 C ATOM 329 CG ASP A 23 6.686 10.757 -0.399 1.00 2.33 C ATOM 330 OD1 ASP A 23 5.638 10.367 -0.960 1.00 3.16 O ATOM 331 OD2 ASP A 23 7.022 11.947 -0.218 1.00 3.04 O ATOM 0 H ASP A 23 7.729 7.833 2.823 1.00 1.11 H new ATOM 0 HA ASP A 23 5.927 8.791 1.064 1.00 1.19 H new ATOM 0 HB2 ASP A 23 8.455 10.163 0.654 1.00 1.59 H new ATOM 0 HB3 ASP A 23 8.087 9.172 -0.744 1.00 1.59 H new ATOM 336 N VAL A 24 6.514 6.277 0.835 1.00 0.80 N ATOM 337 CA VAL A 24 6.705 4.913 0.373 1.00 0.91 C ATOM 338 C VAL A 24 5.462 4.460 -0.396 1.00 0.91 C ATOM 339 O VAL A 24 5.528 4.215 -1.599 1.00 1.62 O ATOM 340 CB VAL A 24 7.041 4.002 1.555 1.00 0.96 C ATOM 341 CG1 VAL A 24 7.214 2.552 1.099 1.00 1.75 C ATOM 342 CG2 VAL A 24 8.289 4.497 2.291 1.00 1.54 C ATOM 0 H VAL A 24 5.716 6.409 1.456 1.00 0.80 H new ATOM 0 HA VAL A 24 7.550 4.858 -0.313 1.00 0.91 H new ATOM 0 HB VAL A 24 6.204 4.036 2.252 1.00 0.96 H new ATOM 0 HG11 VAL A 24 7.452 1.926 1.959 1.00 1.75 H new ATOM 0 HG12 VAL A 24 6.289 2.202 0.641 1.00 1.75 H new ATOM 0 HG13 VAL A 24 8.024 2.493 0.372 1.00 1.75 H new ATOM 0 HG21 VAL A 24 8.506 3.832 3.127 1.00 1.54 H new ATOM 0 HG22 VAL A 24 9.136 4.506 1.605 1.00 1.54 H new ATOM 0 HG23 VAL A 24 8.114 5.506 2.666 1.00 1.54 H new ATOM 352 N LEU A 25 4.359 4.363 0.331 1.00 0.72 N ATOM 353 CA LEU A 25 3.103 3.944 -0.268 1.00 0.73 C ATOM 354 C LEU A 25 2.836 4.779 -1.521 1.00 0.68 C ATOM 355 O LEU A 25 2.251 5.858 -1.440 1.00 0.79 O ATOM 356 CB LEU A 25 1.973 4.003 0.762 1.00 0.84 C ATOM 357 CG LEU A 25 2.194 3.203 2.047 1.00 0.85 C ATOM 358 CD1 LEU A 25 2.038 4.094 3.282 1.00 1.10 C ATOM 359 CD2 LEU A 25 1.270 1.984 2.100 1.00 0.88 C ATOM 0 H LEU A 25 4.309 4.567 1.329 1.00 0.72 H new ATOM 0 HA LEU A 25 3.161 2.903 -0.585 1.00 0.73 H new ATOM 0 HB2 LEU A 25 1.808 5.046 1.031 1.00 0.84 H new ATOM 0 HB3 LEU A 25 1.058 3.647 0.289 1.00 0.84 H new ATOM 0 HG LEU A 25 3.219 2.831 2.045 1.00 0.85 H new ATOM 0 HD11 LEU A 25 2.200 3.500 4.182 1.00 1.10 H new ATOM 0 HD12 LEU A 25 2.769 4.901 3.243 1.00 1.10 H new ATOM 0 HD13 LEU A 25 1.033 4.516 3.302 1.00 1.10 H new ATOM 0 HD21 LEU A 25 1.447 1.433 3.023 1.00 0.88 H new ATOM 0 HD22 LEU A 25 0.231 2.313 2.068 1.00 0.88 H new ATOM 0 HD23 LEU A 25 1.472 1.337 1.247 1.00 0.88 H new ATOM 371 N GLU A 26 3.279 4.249 -2.652 1.00 0.58 N ATOM 372 CA GLU A 26 3.096 4.932 -3.922 1.00 0.56 C ATOM 373 C GLU A 26 2.340 4.034 -4.903 1.00 0.47 C ATOM 374 O GLU A 26 1.854 2.968 -4.527 1.00 0.44 O ATOM 375 CB GLU A 26 4.440 5.373 -4.505 1.00 0.69 C ATOM 376 CG GLU A 26 5.117 6.407 -3.602 1.00 0.87 C ATOM 377 CD GLU A 26 4.511 7.797 -3.810 1.00 1.80 C ATOM 378 OE1 GLU A 26 4.562 8.272 -4.965 1.00 2.47 O ATOM 379 OE2 GLU A 26 4.010 8.353 -2.808 1.00 2.99 O ATOM 0 H GLU A 26 3.764 3.354 -2.715 1.00 0.58 H new ATOM 0 HA GLU A 26 2.501 5.829 -3.749 1.00 0.56 H new ATOM 0 HB2 GLU A 26 5.091 4.507 -4.623 1.00 0.69 H new ATOM 0 HB3 GLU A 26 4.288 5.796 -5.498 1.00 0.69 H new ATOM 0 HG2 GLU A 26 5.008 6.111 -2.559 1.00 0.87 H new ATOM 0 HG3 GLU A 26 6.186 6.437 -3.815 1.00 0.87 H new ATOM 386 N MET A 27 2.265 4.498 -6.142 1.00 0.52 N ATOM 387 CA MET A 27 1.576 3.750 -7.181 1.00 0.46 C ATOM 388 C MET A 27 2.492 2.685 -7.789 1.00 0.47 C ATOM 389 O MET A 27 3.631 2.975 -8.151 1.00 0.51 O ATOM 390 CB MET A 27 1.111 4.710 -8.277 1.00 0.50 C ATOM 391 CG MET A 27 2.303 5.410 -8.935 1.00 1.06 C ATOM 392 SD MET A 27 2.467 4.873 -10.630 1.00 1.83 S ATOM 393 CE MET A 27 2.796 6.439 -11.420 1.00 2.65 C ATOM 0 H MET A 27 2.670 5.382 -6.450 1.00 0.52 H new ATOM 0 HA MET A 27 0.716 3.250 -6.734 1.00 0.46 H new ATOM 0 HB2 MET A 27 0.546 4.161 -9.030 1.00 0.50 H new ATOM 0 HB3 MET A 27 0.437 5.454 -7.852 1.00 0.50 H new ATOM 0 HG2 MET A 27 2.166 6.491 -8.899 1.00 1.06 H new ATOM 0 HG3 MET A 27 3.216 5.186 -8.384 1.00 1.06 H new ATOM 0 HE1 MET A 27 2.926 6.286 -12.491 1.00 2.65 H new ATOM 0 HE2 MET A 27 1.959 7.116 -11.249 1.00 2.65 H new ATOM 0 HE3 MET A 27 3.705 6.873 -11.003 1.00 2.65 H new ATOM 403 N VAL A 28 1.960 1.476 -7.880 1.00 0.49 N ATOM 404 CA VAL A 28 2.715 0.366 -8.437 1.00 0.54 C ATOM 405 C VAL A 28 1.962 -0.203 -9.641 1.00 0.51 C ATOM 406 O VAL A 28 0.784 0.090 -9.837 1.00 0.47 O ATOM 407 CB VAL A 28 2.987 -0.678 -7.352 1.00 0.58 C ATOM 408 CG1 VAL A 28 3.253 -0.011 -6.002 1.00 0.64 C ATOM 409 CG2 VAL A 28 1.832 -1.678 -7.253 1.00 0.57 C ATOM 0 H VAL A 28 1.015 1.240 -7.577 1.00 0.49 H new ATOM 0 HA VAL A 28 3.688 0.705 -8.793 1.00 0.54 H new ATOM 0 HB VAL A 28 3.884 -1.229 -7.634 1.00 0.58 H new ATOM 0 HG11 VAL A 28 3.443 -0.776 -5.249 1.00 0.64 H new ATOM 0 HG12 VAL A 28 4.122 0.642 -6.084 1.00 0.64 H new ATOM 0 HG13 VAL A 28 2.384 0.578 -5.709 1.00 0.64 H new ATOM 0 HG21 VAL A 28 2.050 -2.409 -6.475 1.00 0.57 H new ATOM 0 HG22 VAL A 28 0.912 -1.148 -7.006 1.00 0.57 H new ATOM 0 HG23 VAL A 28 1.711 -2.189 -8.208 1.00 0.57 H new ATOM 419 N PRO A 29 2.693 -1.030 -10.437 1.00 0.58 N ATOM 420 CA PRO A 29 2.106 -1.643 -11.616 1.00 0.60 C ATOM 421 C PRO A 29 1.168 -2.788 -11.230 1.00 0.57 C ATOM 422 O PRO A 29 1.610 -3.803 -10.694 1.00 0.60 O ATOM 423 CB PRO A 29 3.291 -2.102 -12.451 1.00 0.73 C ATOM 424 CG PRO A 29 4.477 -2.148 -11.501 1.00 0.76 C ATOM 425 CD PRO A 29 4.090 -1.399 -10.236 1.00 0.67 C ATOM 0 HA PRO A 29 1.480 -0.953 -12.181 1.00 0.60 H new ATOM 0 HB2 PRO A 29 3.104 -3.082 -12.890 1.00 0.73 H new ATOM 0 HB3 PRO A 29 3.478 -1.414 -13.276 1.00 0.73 H new ATOM 0 HG2 PRO A 29 4.740 -3.180 -11.268 1.00 0.76 H new ATOM 0 HG3 PRO A 29 5.353 -1.692 -11.962 1.00 0.76 H new ATOM 0 HD2 PRO A 29 4.211 -2.025 -9.352 1.00 0.67 H new ATOM 0 HD3 PRO A 29 4.715 -0.518 -10.090 1.00 0.67 H new ATOM 433 N TRP A 30 -0.109 -2.586 -11.519 1.00 0.54 N ATOM 434 CA TRP A 30 -1.114 -3.590 -11.207 1.00 0.56 C ATOM 435 C TRP A 30 -1.819 -3.973 -12.510 1.00 0.79 C ATOM 436 O TRP A 30 -1.194 -4.513 -13.422 1.00 1.79 O ATOM 437 CB TRP A 30 -2.078 -3.086 -10.131 1.00 0.35 C ATOM 438 CG TRP A 30 -3.176 -4.085 -9.763 1.00 0.40 C ATOM 439 CD1 TRP A 30 -4.501 -3.883 -9.737 1.00 0.49 C ATOM 440 CD2 TRP A 30 -2.989 -5.459 -9.365 1.00 0.44 C ATOM 441 NE1 TRP A 30 -5.179 -5.022 -9.354 1.00 0.55 N ATOM 442 CE2 TRP A 30 -4.230 -6.011 -9.120 1.00 0.51 C ATOM 443 CE3 TRP A 30 -1.811 -6.212 -9.216 1.00 0.50 C ATOM 444 CZ2 TRP A 30 -4.412 -7.338 -8.712 1.00 0.58 C ATOM 445 CZ3 TRP A 30 -2.009 -7.536 -8.807 1.00 0.59 C ATOM 446 CH2 TRP A 30 -3.252 -8.107 -8.557 1.00 0.61 C ATOM 0 H TRP A 30 -0.471 -1.743 -11.965 1.00 0.54 H new ATOM 0 HA TRP A 30 -0.650 -4.482 -10.786 1.00 0.56 H new ATOM 0 HB2 TRP A 30 -1.509 -2.840 -9.234 1.00 0.35 H new ATOM 0 HB3 TRP A 30 -2.542 -2.163 -10.477 1.00 0.35 H new ATOM 0 HD1 TRP A 30 -4.978 -2.946 -9.985 1.00 0.49 H new ATOM 0 HE1 TRP A 30 -6.190 -5.120 -9.260 1.00 0.55 H new ATOM 0 HE3 TRP A 30 -0.830 -5.801 -9.403 1.00 0.50 H new ATOM 0 HZ2 TRP A 30 -5.394 -7.747 -8.527 1.00 0.58 H new ATOM 0 HZ3 TRP A 30 -1.135 -8.157 -8.677 1.00 0.59 H new ATOM 0 HH2 TRP A 30 -3.322 -9.138 -8.245 1.00 0.61 H new ATOM 457 N ASP A 31 -3.110 -3.678 -12.556 1.00 0.83 N ATOM 458 CA ASP A 31 -3.905 -3.984 -13.732 1.00 0.88 C ATOM 459 C ASP A 31 -5.388 -3.803 -13.400 1.00 1.16 C ATOM 460 O ASP A 31 -6.105 -3.103 -14.113 1.00 2.60 O ATOM 461 CB ASP A 31 -3.695 -5.434 -14.178 1.00 0.77 C ATOM 462 CG ASP A 31 -3.486 -5.622 -15.682 1.00 1.10 C ATOM 463 OD1 ASP A 31 -4.451 -5.348 -16.428 1.00 1.31 O ATOM 464 OD2 ASP A 31 -2.367 -6.040 -16.051 1.00 2.46 O ATOM 0 H ASP A 31 -3.625 -3.230 -11.798 1.00 0.83 H new ATOM 0 HA ASP A 31 -3.596 -3.312 -14.532 1.00 0.88 H new ATOM 0 HB2 ASP A 31 -2.830 -5.839 -13.652 1.00 0.77 H new ATOM 0 HB3 ASP A 31 -4.559 -6.022 -13.870 1.00 0.77 H new ATOM 469 N GLY A 32 -5.802 -4.446 -12.319 1.00 0.81 N ATOM 470 CA GLY A 32 -7.187 -4.364 -11.885 1.00 0.78 C ATOM 471 C GLY A 32 -7.563 -2.927 -11.521 1.00 0.81 C ATOM 472 O GLY A 32 -8.734 -2.628 -11.285 1.00 0.82 O ATOM 0 H GLY A 32 -5.204 -5.026 -11.731 1.00 0.81 H new ATOM 0 HA2 GLY A 32 -7.842 -4.725 -12.678 1.00 0.78 H new ATOM 0 HA3 GLY A 32 -7.341 -5.013 -11.023 1.00 0.78 H new ATOM 476 N CYS A 33 -6.550 -2.075 -11.485 1.00 0.92 N ATOM 477 CA CYS A 33 -6.759 -0.676 -11.153 1.00 0.99 C ATOM 478 C CYS A 33 -7.237 0.050 -12.412 1.00 0.92 C ATOM 479 O CYS A 33 -6.938 -0.374 -13.528 1.00 0.93 O ATOM 480 CB CYS A 33 -5.497 -0.037 -10.570 1.00 1.15 C ATOM 481 SG CYS A 33 -5.620 0.038 -8.745 1.00 1.77 S ATOM 0 H CYS A 33 -5.581 -2.326 -11.680 1.00 0.92 H new ATOM 0 HA CYS A 33 -7.519 -0.594 -10.376 1.00 0.99 H new ATOM 0 HB2 CYS A 33 -4.619 -0.615 -10.860 1.00 1.15 H new ATOM 0 HB3 CYS A 33 -5.367 0.966 -10.976 1.00 1.15 H new ATOM 0 HG CYS A 33 -4.715 0.848 -8.282 1.00 1.77 H new ATOM 487 N LYS A 34 -7.969 1.131 -12.192 1.00 0.89 N ATOM 488 CA LYS A 34 -8.491 1.920 -13.295 1.00 0.87 C ATOM 489 C LYS A 34 -7.333 2.362 -14.192 1.00 0.80 C ATOM 490 O LYS A 34 -7.522 2.596 -15.385 1.00 0.80 O ATOM 491 CB LYS A 34 -9.339 3.081 -12.770 1.00 0.95 C ATOM 492 CG LYS A 34 -10.827 2.828 -13.020 1.00 1.16 C ATOM 493 CD LYS A 34 -11.455 3.981 -13.805 1.00 1.66 C ATOM 494 CE LYS A 34 -11.042 3.930 -15.277 1.00 2.42 C ATOM 495 NZ LYS A 34 -12.188 4.271 -16.150 1.00 3.12 N ATOM 0 H LYS A 34 -8.214 1.480 -11.265 1.00 0.89 H new ATOM 0 HA LYS A 34 -9.161 1.319 -13.910 1.00 0.87 H new ATOM 0 HB2 LYS A 34 -9.163 3.211 -11.702 1.00 0.95 H new ATOM 0 HB3 LYS A 34 -9.037 4.007 -13.258 1.00 0.95 H new ATOM 0 HG2 LYS A 34 -10.953 1.896 -13.572 1.00 1.16 H new ATOM 0 HG3 LYS A 34 -11.344 2.707 -12.068 1.00 1.16 H new ATOM 0 HD2 LYS A 34 -12.541 3.931 -13.726 1.00 1.66 H new ATOM 0 HD3 LYS A 34 -11.148 4.932 -13.370 1.00 1.66 H new ATOM 0 HE2 LYS A 34 -10.222 4.626 -15.455 1.00 2.42 H new ATOM 0 HE3 LYS A 34 -10.674 2.934 -15.523 1.00 2.42 H new ATOM 0 HZ1 LYS A 34 -11.890 4.231 -17.146 1.00 3.12 H new ATOM 0 HZ2 LYS A 34 -12.959 3.591 -15.992 1.00 3.12 H new ATOM 0 HZ3 LYS A 34 -12.521 5.230 -15.926 1.00 3.12 H new ATOM 509 N ALA A 35 -6.160 2.462 -13.585 1.00 0.78 N ATOM 510 CA ALA A 35 -4.971 2.871 -14.313 1.00 0.74 C ATOM 511 C ALA A 35 -3.930 1.752 -14.252 1.00 0.74 C ATOM 512 O ALA A 35 -2.731 2.010 -14.340 1.00 0.74 O ATOM 513 CB ALA A 35 -4.447 4.188 -13.737 1.00 0.71 C ATOM 0 H ALA A 35 -6.007 2.267 -12.596 1.00 0.78 H new ATOM 0 HA ALA A 35 -5.205 3.045 -15.363 1.00 0.74 H new ATOM 0 HB1 ALA A 35 -3.555 4.495 -14.283 1.00 0.71 H new ATOM 0 HB2 ALA A 35 -5.213 4.957 -13.832 1.00 0.71 H new ATOM 0 HB3 ALA A 35 -4.199 4.052 -12.684 1.00 0.71 H new ATOM 519 N GLY A 36 -4.427 0.533 -14.101 1.00 0.78 N ATOM 520 CA GLY A 36 -3.554 -0.627 -14.027 1.00 0.80 C ATOM 521 C GLY A 36 -2.412 -0.391 -13.037 1.00 0.66 C ATOM 522 O GLY A 36 -1.299 -0.876 -13.240 1.00 0.72 O ATOM 0 H GLY A 36 -5.423 0.323 -14.028 1.00 0.78 H new ATOM 0 HA2 GLY A 36 -4.130 -1.501 -13.722 1.00 0.80 H new ATOM 0 HA3 GLY A 36 -3.146 -0.843 -15.014 1.00 0.80 H new ATOM 526 N GLN A 37 -2.726 0.354 -11.987 1.00 0.59 N ATOM 527 CA GLN A 37 -1.740 0.660 -10.965 1.00 0.47 C ATOM 528 C GLN A 37 -2.394 0.666 -9.581 1.00 0.40 C ATOM 529 O GLN A 37 -3.310 1.446 -9.328 1.00 0.49 O ATOM 530 CB GLN A 37 -1.050 1.994 -11.251 1.00 0.54 C ATOM 531 CG GLN A 37 -2.071 3.127 -11.365 1.00 0.60 C ATOM 532 CD GLN A 37 -1.931 4.110 -10.201 1.00 0.58 C ATOM 533 OE1 GLN A 37 -1.100 5.002 -10.203 1.00 0.61 O ATOM 534 NE2 GLN A 37 -2.791 3.898 -9.207 1.00 0.57 N ATOM 0 H GLN A 37 -3.649 0.755 -11.822 1.00 0.59 H new ATOM 0 HA GLN A 37 -0.976 -0.117 -10.981 1.00 0.47 H new ATOM 0 HB2 GLN A 37 -0.340 2.218 -10.455 1.00 0.54 H new ATOM 0 HB3 GLN A 37 -0.478 1.921 -12.176 1.00 0.54 H new ATOM 0 HG2 GLN A 37 -1.931 3.654 -12.309 1.00 0.60 H new ATOM 0 HG3 GLN A 37 -3.079 2.713 -11.377 1.00 0.60 H new ATOM 0 HE21 GLN A 37 -3.462 3.133 -9.268 1.00 0.57 H new ATOM 0 HE22 GLN A 37 -2.779 4.501 -8.384 1.00 0.57 H new ATOM 543 N ILE A 38 -1.897 -0.212 -8.723 1.00 0.33 N ATOM 544 CA ILE A 38 -2.421 -0.317 -7.372 1.00 0.40 C ATOM 545 C ILE A 38 -1.512 0.455 -6.415 1.00 0.43 C ATOM 546 O ILE A 38 -0.299 0.512 -6.615 1.00 0.46 O ATOM 547 CB ILE A 38 -2.617 -1.784 -6.986 1.00 0.46 C ATOM 548 CG1 ILE A 38 -3.809 -1.949 -6.040 1.00 0.69 C ATOM 549 CG2 ILE A 38 -1.333 -2.372 -6.396 1.00 0.56 C ATOM 550 CD1 ILE A 38 -4.908 -2.793 -6.686 1.00 0.68 C ATOM 0 H ILE A 38 -1.137 -0.858 -8.937 1.00 0.33 H new ATOM 0 HA ILE A 38 -3.409 0.139 -7.310 1.00 0.40 H new ATOM 0 HB ILE A 38 -2.844 -2.347 -7.891 1.00 0.46 H new ATOM 0 HG12 ILE A 38 -3.480 -2.421 -5.114 1.00 0.69 H new ATOM 0 HG13 ILE A 38 -4.206 -0.969 -5.775 1.00 0.69 H new ATOM 0 HG21 ILE A 38 -1.500 -3.416 -6.130 1.00 0.56 H new ATOM 0 HG22 ILE A 38 -0.532 -2.309 -7.132 1.00 0.56 H new ATOM 0 HG23 ILE A 38 -1.052 -1.811 -5.505 1.00 0.56 H new ATOM 0 HD11 ILE A 38 -5.743 -2.895 -5.993 1.00 0.68 H new ATOM 0 HD12 ILE A 38 -5.251 -2.306 -7.599 1.00 0.68 H new ATOM 0 HD13 ILE A 38 -4.514 -3.780 -6.927 1.00 0.68 H new ATOM 562 N ALA A 39 -2.131 1.030 -5.395 1.00 0.48 N ATOM 563 CA ALA A 39 -1.391 1.796 -4.406 1.00 0.55 C ATOM 564 C ALA A 39 -0.683 0.836 -3.447 1.00 0.57 C ATOM 565 O ALA A 39 -1.333 0.142 -2.666 1.00 0.61 O ATOM 566 CB ALA A 39 -2.346 2.747 -3.679 1.00 0.64 C ATOM 0 H ALA A 39 -3.137 0.981 -5.232 1.00 0.48 H new ATOM 0 HA ALA A 39 -0.625 2.405 -4.887 1.00 0.55 H new ATOM 0 HB1 ALA A 39 -1.792 3.322 -2.937 1.00 0.64 H new ATOM 0 HB2 ALA A 39 -2.801 3.427 -4.399 1.00 0.64 H new ATOM 0 HB3 ALA A 39 -3.126 2.170 -3.182 1.00 0.64 H new ATOM 572 N SER A 40 0.638 0.826 -3.540 1.00 0.62 N ATOM 573 CA SER A 40 1.441 -0.037 -2.691 1.00 0.66 C ATOM 574 C SER A 40 2.905 0.407 -2.729 1.00 0.52 C ATOM 575 O SER A 40 3.236 1.416 -3.348 1.00 0.54 O ATOM 576 CB SER A 40 1.319 -1.500 -3.122 1.00 0.87 C ATOM 577 OG SER A 40 0.022 -2.027 -2.859 1.00 1.29 O ATOM 0 H SER A 40 1.173 1.402 -4.190 1.00 0.62 H new ATOM 0 HA SER A 40 1.069 0.046 -1.670 1.00 0.66 H new ATOM 0 HB2 SER A 40 1.535 -1.583 -4.187 1.00 0.87 H new ATOM 0 HB3 SER A 40 2.066 -2.096 -2.597 1.00 0.87 H new ATOM 0 HG SER A 40 -0.521 -1.348 -2.407 1.00 1.29 H new ATOM 583 N SER A 41 3.743 -0.370 -2.058 1.00 0.55 N ATOM 584 CA SER A 41 5.164 -0.070 -2.007 1.00 0.58 C ATOM 585 C SER A 41 5.822 -0.425 -3.342 1.00 1.08 C ATOM 586 O SER A 41 5.650 -1.533 -3.847 1.00 1.97 O ATOM 587 CB SER A 41 5.845 -0.822 -0.862 1.00 1.05 C ATOM 588 OG SER A 41 5.335 -0.432 0.410 1.00 1.72 O ATOM 0 H SER A 41 3.465 -1.207 -1.545 1.00 0.55 H new ATOM 0 HA SER A 41 5.282 0.998 -1.824 1.00 0.58 H new ATOM 0 HB2 SER A 41 5.702 -1.894 -0.997 1.00 1.05 H new ATOM 0 HB3 SER A 41 6.919 -0.637 -0.894 1.00 1.05 H new ATOM 0 HG SER A 41 5.794 -0.935 1.115 1.00 1.72 H new ATOM 594 N PRO A 42 6.582 0.562 -3.889 1.00 1.02 N ATOM 595 CA PRO A 42 7.266 0.364 -5.155 1.00 1.57 C ATOM 596 C PRO A 42 8.495 -0.532 -4.980 1.00 1.26 C ATOM 597 O PRO A 42 8.622 -1.554 -5.653 1.00 2.14 O ATOM 598 CB PRO A 42 7.616 1.762 -5.635 1.00 2.13 C ATOM 599 CG PRO A 42 7.530 2.658 -4.411 1.00 2.19 C ATOM 600 CD PRO A 42 6.809 1.886 -3.319 1.00 1.46 C ATOM 0 HA PRO A 42 6.649 -0.153 -5.890 1.00 1.57 H new ATOM 0 HB2 PRO A 42 8.616 1.787 -6.068 1.00 2.13 H new ATOM 0 HB3 PRO A 42 6.925 2.093 -6.410 1.00 2.13 H new ATOM 0 HG2 PRO A 42 8.527 2.948 -4.079 1.00 2.19 H new ATOM 0 HG3 PRO A 42 6.993 3.577 -4.647 1.00 2.19 H new ATOM 0 HD2 PRO A 42 7.410 1.829 -2.412 1.00 1.46 H new ATOM 0 HD3 PRO A 42 5.869 2.367 -3.049 1.00 1.46 H new ATOM 608 N ARG A 43 9.367 -0.118 -4.073 1.00 0.75 N ATOM 609 CA ARG A 43 10.579 -0.870 -3.801 1.00 1.48 C ATOM 610 C ARG A 43 11.000 -0.687 -2.342 1.00 1.59 C ATOM 611 O ARG A 43 12.135 -0.993 -1.977 1.00 2.91 O ATOM 612 CB ARG A 43 11.721 -0.421 -4.714 1.00 2.02 C ATOM 613 CG ARG A 43 11.371 -0.653 -6.186 1.00 2.02 C ATOM 614 CD ARG A 43 12.523 -0.225 -7.097 1.00 1.65 C ATOM 615 NE ARG A 43 12.098 -0.289 -8.514 1.00 2.36 N ATOM 616 CZ ARG A 43 12.943 -0.415 -9.546 1.00 3.02 C ATOM 617 NH1 ARG A 43 14.263 -0.489 -9.328 1.00 3.20 N ATOM 618 NH2 ARG A 43 12.467 -0.465 -10.799 1.00 4.19 N ATOM 0 H ARG A 43 9.258 0.730 -3.517 1.00 0.75 H new ATOM 0 HA ARG A 43 10.367 -1.922 -3.993 1.00 1.48 H new ATOM 0 HB2 ARG A 43 11.929 0.636 -4.548 1.00 2.02 H new ATOM 0 HB3 ARG A 43 12.629 -0.968 -4.462 1.00 2.02 H new ATOM 0 HG2 ARG A 43 11.147 -1.707 -6.348 1.00 2.02 H new ATOM 0 HG3 ARG A 43 10.472 -0.092 -6.443 1.00 2.02 H new ATOM 0 HD2 ARG A 43 12.837 0.789 -6.848 1.00 1.65 H new ATOM 0 HD3 ARG A 43 13.384 -0.874 -6.937 1.00 1.65 H new ATOM 0 HE ARG A 43 11.100 -0.234 -8.717 1.00 2.36 H new ATOM 0 HH11 ARG A 43 14.626 -0.449 -8.375 1.00 3.20 H new ATOM 0 HH12 ARG A 43 14.905 -0.585 -10.115 1.00 3.20 H new ATOM 0 HH21 ARG A 43 11.462 -0.407 -10.966 1.00 4.19 H new ATOM 0 HH22 ARG A 43 13.110 -0.561 -11.585 1.00 4.19 H new ATOM 632 N THR A 44 10.064 -0.192 -1.546 1.00 0.93 N ATOM 633 CA THR A 44 10.325 0.033 -0.134 1.00 0.80 C ATOM 634 C THR A 44 11.722 0.623 0.063 1.00 0.92 C ATOM 635 O THR A 44 12.315 0.480 1.131 1.00 0.99 O ATOM 636 CB THR A 44 10.114 -1.290 0.603 1.00 0.85 C ATOM 637 OG1 THR A 44 8.730 -1.575 0.416 1.00 1.00 O ATOM 638 CG2 THR A 44 10.262 -1.146 2.119 1.00 1.02 C ATOM 0 H THR A 44 9.124 0.060 -1.852 1.00 0.93 H new ATOM 0 HA THR A 44 9.635 0.767 0.283 1.00 0.80 H new ATOM 0 HB THR A 44 10.829 -2.027 0.236 1.00 0.85 H new ATOM 0 HG1 THR A 44 8.507 -2.419 0.861 1.00 1.00 H new ATOM 0 HG21 THR A 44 10.103 -2.114 2.594 1.00 1.02 H new ATOM 0 HG22 THR A 44 11.264 -0.787 2.354 1.00 1.02 H new ATOM 0 HG23 THR A 44 9.525 -0.434 2.491 1.00 1.02 H new ATOM 646 N GLU A 45 12.208 1.273 -0.984 1.00 1.18 N ATOM 647 CA GLU A 45 13.526 1.886 -0.940 1.00 1.49 C ATOM 648 C GLU A 45 13.651 2.788 0.290 1.00 1.41 C ATOM 649 O GLU A 45 14.732 2.919 0.860 1.00 1.56 O ATOM 650 CB GLU A 45 13.811 2.666 -2.224 1.00 1.88 C ATOM 651 CG GLU A 45 12.815 3.814 -2.401 1.00 2.11 C ATOM 652 CD GLU A 45 13.343 4.849 -3.397 1.00 2.56 C ATOM 653 OE1 GLU A 45 13.253 4.564 -4.611 1.00 3.48 O ATOM 654 OE2 GLU A 45 13.823 5.901 -2.923 1.00 2.75 O ATOM 0 H GLU A 45 11.713 1.389 -1.868 1.00 1.18 H new ATOM 0 HA GLU A 45 14.271 1.094 -0.863 1.00 1.49 H new ATOM 0 HB2 GLU A 45 14.826 3.062 -2.195 1.00 1.88 H new ATOM 0 HB3 GLU A 45 13.754 1.995 -3.081 1.00 1.88 H new ATOM 0 HG2 GLU A 45 11.860 3.421 -2.751 1.00 2.11 H new ATOM 0 HG3 GLU A 45 12.630 4.291 -1.439 1.00 2.11 H new ATOM 661 N ASP A 46 12.529 3.386 0.662 1.00 1.25 N ATOM 662 CA ASP A 46 12.498 4.273 1.813 1.00 1.23 C ATOM 663 C ASP A 46 11.872 3.539 3.000 1.00 0.93 C ATOM 664 O ASP A 46 11.735 2.316 2.977 1.00 1.93 O ATOM 665 CB ASP A 46 11.656 5.517 1.528 1.00 1.65 C ATOM 666 CG ASP A 46 12.427 6.839 1.547 1.00 2.21 C ATOM 667 OD1 ASP A 46 13.258 7.023 0.632 1.00 2.60 O ATOM 668 OD2 ASP A 46 12.169 7.633 2.476 1.00 3.14 O ATOM 0 H ASP A 46 11.634 3.274 0.186 1.00 1.25 H new ATOM 0 HA ASP A 46 13.522 4.575 2.034 1.00 1.23 H new ATOM 0 HB2 ASP A 46 11.185 5.403 0.552 1.00 1.65 H new ATOM 0 HB3 ASP A 46 10.854 5.571 2.264 1.00 1.65 H new ATOM 673 N CYS A 47 11.507 4.315 4.009 1.00 1.12 N ATOM 674 CA CYS A 47 10.898 3.755 5.203 1.00 0.78 C ATOM 675 C CYS A 47 12.000 3.109 6.047 1.00 1.16 C ATOM 676 O CYS A 47 13.025 2.686 5.516 1.00 1.77 O ATOM 677 CB CYS A 47 9.788 2.759 4.859 1.00 0.66 C ATOM 678 SG CYS A 47 8.777 2.213 6.282 1.00 0.98 S ATOM 0 H CYS A 47 11.621 5.328 4.024 1.00 1.12 H new ATOM 0 HA CYS A 47 10.420 4.549 5.776 1.00 0.78 H new ATOM 0 HB2 CYS A 47 9.130 3.212 4.117 1.00 0.66 H new ATOM 0 HB3 CYS A 47 10.238 1.882 4.393 1.00 0.66 H new ATOM 0 HG CYS A 47 7.870 1.376 5.874 1.00 0.98 H new ATOM 683 N VAL A 48 11.750 3.056 7.347 1.00 1.22 N ATOM 684 CA VAL A 48 12.709 2.471 8.270 1.00 1.71 C ATOM 685 C VAL A 48 11.976 1.999 9.528 1.00 1.60 C ATOM 686 O VAL A 48 12.543 2.003 10.619 1.00 2.06 O ATOM 687 CB VAL A 48 13.826 3.472 8.568 1.00 2.17 C ATOM 688 CG1 VAL A 48 13.265 4.751 9.190 1.00 2.38 C ATOM 689 CG2 VAL A 48 14.895 2.847 9.468 1.00 3.12 C ATOM 0 H VAL A 48 10.898 3.408 7.783 1.00 1.22 H new ATOM 0 HA VAL A 48 13.185 1.598 7.824 1.00 1.71 H new ATOM 0 HB VAL A 48 14.298 3.740 7.622 1.00 2.17 H new ATOM 0 HG11 VAL A 48 14.081 5.445 9.392 1.00 2.38 H new ATOM 0 HG12 VAL A 48 12.558 5.212 8.500 1.00 2.38 H new ATOM 0 HG13 VAL A 48 12.755 4.509 10.123 1.00 2.38 H new ATOM 0 HG21 VAL A 48 15.678 3.579 9.665 1.00 3.12 H new ATOM 0 HG22 VAL A 48 14.442 2.538 10.410 1.00 3.12 H new ATOM 0 HG23 VAL A 48 15.327 1.979 8.971 1.00 3.12 H new ATOM 699 N GLY A 49 10.727 1.603 9.332 1.00 1.33 N ATOM 700 CA GLY A 49 9.911 1.130 10.438 1.00 1.54 C ATOM 701 C GLY A 49 9.272 2.300 11.189 1.00 1.23 C ATOM 702 O GLY A 49 9.705 2.649 12.286 1.00 1.28 O ATOM 0 H GLY A 49 10.260 1.600 8.425 1.00 1.33 H new ATOM 0 HA2 GLY A 49 9.132 0.466 10.062 1.00 1.54 H new ATOM 0 HA3 GLY A 49 10.525 0.545 11.123 1.00 1.54 H new ATOM 706 N CYS A 50 8.253 2.874 10.568 1.00 1.17 N ATOM 707 CA CYS A 50 7.550 3.998 11.164 1.00 1.11 C ATOM 708 C CYS A 50 6.061 3.655 11.226 1.00 1.43 C ATOM 709 O CYS A 50 5.406 3.527 10.193 1.00 2.30 O ATOM 710 CB CYS A 50 7.805 5.297 10.396 1.00 1.02 C ATOM 711 SG CYS A 50 6.300 6.124 9.766 1.00 0.91 S ATOM 0 H CYS A 50 7.897 2.582 9.658 1.00 1.17 H new ATOM 0 HA CYS A 50 7.925 4.170 12.173 1.00 1.11 H new ATOM 0 HB2 CYS A 50 8.337 5.990 11.048 1.00 1.02 H new ATOM 0 HB3 CYS A 50 8.464 5.082 9.554 1.00 1.02 H new ATOM 0 HG CYS A 50 5.373 5.237 9.556 1.00 0.91 H new ATOM 716 N LYS A 51 5.568 3.517 12.448 1.00 1.72 N ATOM 717 CA LYS A 51 4.167 3.192 12.658 1.00 1.99 C ATOM 718 C LYS A 51 3.303 4.379 12.231 1.00 1.33 C ATOM 719 O LYS A 51 3.066 5.295 13.019 1.00 1.88 O ATOM 720 CB LYS A 51 3.932 2.747 14.103 1.00 2.89 C ATOM 721 CG LYS A 51 3.834 1.223 14.199 1.00 4.06 C ATOM 722 CD LYS A 51 3.604 0.778 15.644 1.00 4.99 C ATOM 723 CE LYS A 51 4.899 0.259 16.272 1.00 5.90 C ATOM 724 NZ LYS A 51 5.839 1.375 16.519 1.00 6.42 N ATOM 0 H LYS A 51 6.114 3.624 13.303 1.00 1.72 H new ATOM 0 HA LYS A 51 3.874 2.346 12.037 1.00 1.99 H new ATOM 0 HB2 LYS A 51 4.747 3.103 14.734 1.00 2.89 H new ATOM 0 HB3 LYS A 51 3.015 3.198 14.482 1.00 2.89 H new ATOM 0 HG2 LYS A 51 3.017 0.867 13.571 1.00 4.06 H new ATOM 0 HG3 LYS A 51 4.750 0.771 13.817 1.00 4.06 H new ATOM 0 HD2 LYS A 51 3.222 1.614 16.229 1.00 4.99 H new ATOM 0 HD3 LYS A 51 2.844 -0.003 15.671 1.00 4.99 H new ATOM 0 HE2 LYS A 51 4.677 -0.251 17.209 1.00 5.90 H new ATOM 0 HE3 LYS A 51 5.362 -0.475 15.612 1.00 5.90 H new ATOM 0 HZ1 LYS A 51 6.636 1.037 17.095 1.00 6.42 H new ATOM 0 HZ2 LYS A 51 6.196 1.735 15.611 1.00 6.42 H new ATOM 0 HZ3 LYS A 51 5.346 2.139 17.025 1.00 6.42 H new ATOM 738 N ARG A 52 2.854 4.327 10.986 1.00 0.96 N ATOM 739 CA ARG A 52 2.021 5.387 10.445 1.00 1.10 C ATOM 740 C ARG A 52 0.932 4.800 9.544 1.00 1.09 C ATOM 741 O ARG A 52 -0.254 5.055 9.750 1.00 2.11 O ATOM 742 CB ARG A 52 2.854 6.386 9.641 1.00 1.93 C ATOM 743 CG ARG A 52 3.324 7.545 10.524 1.00 2.68 C ATOM 744 CD ARG A 52 2.159 8.469 10.883 1.00 2.92 C ATOM 745 NE ARG A 52 2.610 9.501 11.843 1.00 3.68 N ATOM 746 CZ ARG A 52 1.784 10.212 12.623 1.00 4.15 C ATOM 747 NH1 ARG A 52 0.461 10.009 12.561 1.00 4.44 N ATOM 748 NH2 ARG A 52 2.282 11.129 13.464 1.00 5.09 N ATOM 0 H ARG A 52 3.052 3.566 10.336 1.00 0.96 H new ATOM 0 HA ARG A 52 1.561 5.908 11.285 1.00 1.10 H new ATOM 0 HB2 ARG A 52 3.717 5.880 9.209 1.00 1.93 H new ATOM 0 HB3 ARG A 52 2.263 6.773 8.811 1.00 1.93 H new ATOM 0 HG2 ARG A 52 3.776 7.153 11.435 1.00 2.68 H new ATOM 0 HG3 ARG A 52 4.096 8.113 10.005 1.00 2.68 H new ATOM 0 HD2 ARG A 52 1.769 8.944 9.982 1.00 2.92 H new ATOM 0 HD3 ARG A 52 1.344 7.889 11.316 1.00 2.92 H new ATOM 0 HE ARG A 52 3.611 9.682 11.916 1.00 3.68 H new ATOM 0 HH11 ARG A 52 0.081 9.313 11.920 1.00 4.44 H new ATOM 0 HH12 ARG A 52 -0.166 10.551 13.155 1.00 4.44 H new ATOM 0 HH21 ARG A 52 3.289 11.285 13.510 1.00 5.09 H new ATOM 0 HH22 ARG A 52 1.654 11.671 14.058 1.00 5.09 H new ATOM 762 N CYS A 53 1.374 4.023 8.565 1.00 0.92 N ATOM 763 CA CYS A 53 0.453 3.398 7.633 1.00 0.69 C ATOM 764 C CYS A 53 -0.309 2.297 8.374 1.00 0.89 C ATOM 765 O CYS A 53 -0.175 1.118 8.049 1.00 2.02 O ATOM 766 CB CYS A 53 1.177 2.857 6.398 1.00 0.72 C ATOM 767 SG CYS A 53 2.641 1.821 6.759 1.00 1.01 S ATOM 0 H CYS A 53 2.358 3.813 8.398 1.00 0.92 H new ATOM 0 HA CYS A 53 -0.253 4.142 7.263 1.00 0.69 H new ATOM 0 HB2 CYS A 53 0.472 2.272 5.808 1.00 0.72 H new ATOM 0 HB3 CYS A 53 1.489 3.698 5.779 1.00 0.72 H new ATOM 0 HG CYS A 53 3.172 1.417 5.643 1.00 1.01 H new ATOM 772 N GLU A 54 -1.089 2.721 9.357 1.00 1.29 N ATOM 773 CA GLU A 54 -1.872 1.786 10.147 1.00 1.39 C ATOM 774 C GLU A 54 -3.212 1.506 9.465 1.00 1.24 C ATOM 775 O GLU A 54 -4.252 1.471 10.122 1.00 1.66 O ATOM 776 CB GLU A 54 -2.080 2.311 11.570 1.00 1.77 C ATOM 777 CG GLU A 54 -2.419 1.170 12.531 1.00 2.06 C ATOM 778 CD GLU A 54 -1.920 1.478 13.944 1.00 2.41 C ATOM 779 OE1 GLU A 54 -2.102 2.639 14.370 1.00 3.14 O ATOM 780 OE2 GLU A 54 -1.369 0.544 14.568 1.00 3.16 O ATOM 0 H GLU A 54 -1.196 3.699 9.625 1.00 1.29 H new ATOM 0 HA GLU A 54 -1.320 0.849 10.217 1.00 1.39 H new ATOM 0 HB2 GLU A 54 -1.178 2.821 11.909 1.00 1.77 H new ATOM 0 HB3 GLU A 54 -2.884 3.047 11.576 1.00 1.77 H new ATOM 0 HG2 GLU A 54 -3.497 1.013 12.548 1.00 2.06 H new ATOM 0 HG3 GLU A 54 -1.967 0.244 12.176 1.00 2.06 H new ATOM 787 N THR A 55 -3.145 1.315 8.156 1.00 0.82 N ATOM 788 CA THR A 55 -4.340 1.039 7.377 1.00 0.80 C ATOM 789 C THR A 55 -4.141 -0.211 6.518 1.00 1.01 C ATOM 790 O THR A 55 -4.592 -1.297 6.881 1.00 2.42 O ATOM 791 CB THR A 55 -4.672 2.290 6.562 1.00 1.14 C ATOM 792 OG1 THR A 55 -3.548 2.451 5.700 1.00 2.74 O ATOM 793 CG2 THR A 55 -4.675 3.560 7.413 1.00 1.28 C ATOM 0 H THR A 55 -2.281 1.346 7.615 1.00 0.82 H new ATOM 0 HA THR A 55 -5.190 0.819 8.022 1.00 0.80 H new ATOM 0 HB THR A 55 -5.647 2.168 6.091 1.00 1.14 H new ATOM 0 HG1 THR A 55 -2.967 3.159 6.048 1.00 2.74 H new ATOM 0 HG21 THR A 55 -4.916 4.418 6.785 1.00 1.28 H new ATOM 0 HG22 THR A 55 -5.420 3.467 8.203 1.00 1.28 H new ATOM 0 HG23 THR A 55 -3.690 3.702 7.858 1.00 1.28 H new ATOM 801 N ALA A 56 -3.464 -0.017 5.396 1.00 0.95 N ATOM 802 CA ALA A 56 -3.199 -1.115 4.482 1.00 0.85 C ATOM 803 C ALA A 56 -4.492 -1.490 3.753 1.00 0.97 C ATOM 804 O ALA A 56 -4.601 -1.305 2.542 1.00 2.12 O ATOM 805 CB ALA A 56 -2.605 -2.293 5.258 1.00 1.06 C ATOM 0 H ALA A 56 -3.091 0.885 5.099 1.00 0.95 H new ATOM 0 HA ALA A 56 -2.469 -0.819 3.728 1.00 0.85 H new ATOM 0 HB1 ALA A 56 -2.406 -3.117 4.573 1.00 1.06 H new ATOM 0 HB2 ALA A 56 -1.674 -1.983 5.733 1.00 1.06 H new ATOM 0 HB3 ALA A 56 -3.311 -2.619 6.022 1.00 1.06 H new ATOM 811 N CYS A 57 -5.437 -2.010 4.522 1.00 0.76 N ATOM 812 CA CYS A 57 -6.717 -2.413 3.964 1.00 0.71 C ATOM 813 C CYS A 57 -7.490 -3.180 5.039 1.00 0.95 C ATOM 814 O CYS A 57 -6.970 -3.424 6.127 1.00 1.42 O ATOM 815 CB CYS A 57 -6.545 -3.237 2.687 1.00 0.62 C ATOM 816 SG CYS A 57 -7.288 -2.497 1.189 1.00 0.63 S ATOM 0 H CYS A 57 -5.342 -2.162 5.526 1.00 0.76 H new ATOM 0 HA CYS A 57 -7.283 -1.528 3.672 1.00 0.71 H new ATOM 0 HB2 CYS A 57 -5.480 -3.388 2.510 1.00 0.62 H new ATOM 0 HB3 CYS A 57 -6.985 -4.222 2.845 1.00 0.62 H new ATOM 0 HG CYS A 57 -6.577 -1.477 0.811 1.00 0.63 H new ATOM 821 N PRO A 58 -8.751 -3.548 4.688 1.00 1.13 N ATOM 822 CA PRO A 58 -9.600 -4.283 5.610 1.00 1.40 C ATOM 823 C PRO A 58 -9.163 -5.745 5.711 1.00 1.30 C ATOM 824 O PRO A 58 -9.792 -6.539 6.409 1.00 2.38 O ATOM 825 CB PRO A 58 -11.008 -4.120 5.063 1.00 2.02 C ATOM 826 CG PRO A 58 -10.845 -3.698 3.612 1.00 2.22 C ATOM 827 CD PRO A 58 -9.399 -3.277 3.408 1.00 1.59 C ATOM 0 HA PRO A 58 -9.538 -3.906 6.631 1.00 1.40 H new ATOM 0 HB2 PRO A 58 -11.567 -5.053 5.138 1.00 2.02 H new ATOM 0 HB3 PRO A 58 -11.562 -3.370 5.628 1.00 2.02 H new ATOM 0 HG2 PRO A 58 -11.101 -4.521 2.944 1.00 2.22 H new ATOM 0 HG3 PRO A 58 -11.519 -2.875 3.376 1.00 2.22 H new ATOM 0 HD2 PRO A 58 -8.932 -3.841 2.600 1.00 1.59 H new ATOM 0 HD3 PRO A 58 -9.327 -2.222 3.143 1.00 1.59 H new ATOM 835 N THR A 59 -8.088 -6.059 5.003 1.00 1.60 N ATOM 836 CA THR A 59 -7.559 -7.412 5.005 1.00 1.91 C ATOM 837 C THR A 59 -8.308 -8.279 3.990 1.00 1.68 C ATOM 838 O THR A 59 -7.908 -9.409 3.718 1.00 2.67 O ATOM 839 CB THR A 59 -7.635 -7.949 6.436 1.00 2.64 C ATOM 840 OG1 THR A 59 -7.302 -6.824 7.245 1.00 3.18 O ATOM 841 CG2 THR A 59 -6.534 -8.966 6.739 1.00 3.72 C ATOM 0 H THR A 59 -7.569 -5.399 4.424 1.00 1.60 H new ATOM 0 HA THR A 59 -6.515 -7.428 4.692 1.00 1.91 H new ATOM 0 HB THR A 59 -8.609 -8.410 6.600 1.00 2.64 H new ATOM 0 HG1 THR A 59 -7.328 -7.081 8.190 1.00 3.18 H new ATOM 0 HG21 THR A 59 -6.634 -9.315 7.767 1.00 3.72 H new ATOM 0 HG22 THR A 59 -6.623 -9.812 6.058 1.00 3.72 H new ATOM 0 HG23 THR A 59 -5.559 -8.496 6.608 1.00 3.72 H new ATOM 849 N ASP A 60 -9.383 -7.715 3.459 1.00 1.24 N ATOM 850 CA ASP A 60 -10.193 -8.422 2.481 1.00 1.35 C ATOM 851 C ASP A 60 -9.276 -9.119 1.475 1.00 1.11 C ATOM 852 O ASP A 60 -9.647 -10.138 0.894 1.00 1.40 O ATOM 853 CB ASP A 60 -11.093 -7.454 1.709 1.00 1.58 C ATOM 854 CG ASP A 60 -12.595 -7.699 1.871 1.00 2.44 C ATOM 855 OD1 ASP A 60 -12.949 -8.854 2.194 1.00 3.54 O ATOM 856 OD2 ASP A 60 -13.353 -6.726 1.669 1.00 2.86 O ATOM 0 H ASP A 60 -9.712 -6.777 3.687 1.00 1.24 H new ATOM 0 HA ASP A 60 -10.812 -9.144 3.014 1.00 1.35 H new ATOM 0 HB2 ASP A 60 -10.869 -6.437 2.032 1.00 1.58 H new ATOM 0 HB3 ASP A 60 -10.842 -7.515 0.650 1.00 1.58 H new ATOM 861 N PHE A 61 -8.096 -8.543 1.299 1.00 0.84 N ATOM 862 CA PHE A 61 -7.122 -9.097 0.373 1.00 1.00 C ATOM 863 C PHE A 61 -5.927 -9.688 1.123 1.00 1.21 C ATOM 864 O PHE A 61 -5.898 -10.884 1.407 1.00 1.53 O ATOM 865 CB PHE A 61 -6.638 -7.944 -0.509 1.00 0.99 C ATOM 866 CG PHE A 61 -7.637 -7.524 -1.589 1.00 1.25 C ATOM 867 CD1 PHE A 61 -8.752 -6.824 -1.248 1.00 2.43 C ATOM 868 CD2 PHE A 61 -7.410 -7.850 -2.889 1.00 1.91 C ATOM 869 CE1 PHE A 61 -9.679 -6.434 -2.250 1.00 3.14 C ATOM 870 CE2 PHE A 61 -8.337 -7.461 -3.891 1.00 2.26 C ATOM 871 CZ PHE A 61 -9.452 -6.760 -3.551 1.00 2.61 C ATOM 0 H PHE A 61 -7.792 -7.698 1.782 1.00 0.84 H new ATOM 0 HA PHE A 61 -7.578 -9.894 -0.214 1.00 1.00 H new ATOM 0 HB2 PHE A 61 -6.419 -7.084 0.123 1.00 0.99 H new ATOM 0 HB3 PHE A 61 -5.702 -8.234 -0.987 1.00 0.99 H new ATOM 0 HD1 PHE A 61 -8.932 -6.565 -0.215 1.00 2.43 H new ATOM 0 HD2 PHE A 61 -6.524 -8.405 -3.160 1.00 1.91 H new ATOM 0 HE1 PHE A 61 -10.565 -5.878 -1.979 1.00 3.14 H new ATOM 0 HE2 PHE A 61 -8.157 -7.722 -4.924 1.00 2.26 H new ATOM 0 HZ PHE A 61 -10.157 -6.462 -4.313 1.00 2.61 H new ATOM 881 N LEU A 62 -4.970 -8.822 1.421 1.00 1.32 N ATOM 882 CA LEU A 62 -3.774 -9.242 2.131 1.00 1.67 C ATOM 883 C LEU A 62 -4.161 -10.240 3.225 1.00 1.40 C ATOM 884 O LEU A 62 -5.002 -9.941 4.073 1.00 1.59 O ATOM 885 CB LEU A 62 -3.004 -8.028 2.651 1.00 2.21 C ATOM 886 CG LEU A 62 -3.566 -7.366 3.911 1.00 1.59 C ATOM 887 CD1 LEU A 62 -2.918 -7.946 5.170 1.00 2.95 C ATOM 888 CD2 LEU A 62 -3.423 -5.844 3.843 1.00 1.88 C ATOM 0 H LEU A 62 -4.999 -7.830 1.183 1.00 1.32 H new ATOM 0 HA LEU A 62 -3.091 -9.757 1.455 1.00 1.67 H new ATOM 0 HB2 LEU A 62 -1.977 -8.333 2.852 1.00 2.21 H new ATOM 0 HB3 LEU A 62 -2.965 -7.281 1.859 1.00 2.21 H new ATOM 0 HG LEU A 62 -4.632 -7.587 3.965 1.00 1.59 H new ATOM 0 HD11 LEU A 62 -3.335 -7.459 6.051 1.00 2.95 H new ATOM 0 HD12 LEU A 62 -3.115 -9.017 5.220 1.00 2.95 H new ATOM 0 HD13 LEU A 62 -1.842 -7.776 5.136 1.00 2.95 H new ATOM 0 HD21 LEU A 62 -3.830 -5.399 4.751 1.00 1.88 H new ATOM 0 HD22 LEU A 62 -2.369 -5.581 3.752 1.00 1.88 H new ATOM 0 HD23 LEU A 62 -3.968 -5.466 2.978 1.00 1.88 H new ATOM 900 N SER A 63 -3.531 -11.403 3.171 1.00 1.77 N ATOM 901 CA SER A 63 -3.799 -12.446 4.147 1.00 1.91 C ATOM 902 C SER A 63 -2.924 -12.241 5.385 1.00 1.47 C ATOM 903 O SER A 63 -2.041 -13.050 5.665 1.00 2.30 O ATOM 904 CB SER A 63 -3.558 -13.835 3.550 1.00 3.02 C ATOM 905 OG SER A 63 -4.769 -14.569 3.400 1.00 3.63 O ATOM 0 H SER A 63 -2.835 -11.647 2.466 1.00 1.77 H new ATOM 0 HA SER A 63 -4.848 -12.382 4.437 1.00 1.91 H new ATOM 0 HB2 SER A 63 -3.073 -13.733 2.579 1.00 3.02 H new ATOM 0 HB3 SER A 63 -2.874 -14.391 4.191 1.00 3.02 H new ATOM 0 HG SER A 63 -4.573 -15.448 3.015 1.00 3.63 H new ATOM 911 N ILE A 64 -3.202 -11.156 6.093 1.00 2.37 N ATOM 912 CA ILE A 64 -2.450 -10.836 7.295 1.00 3.49 C ATOM 913 C ILE A 64 -1.031 -11.394 7.169 1.00 2.64 C ATOM 914 O ILE A 64 -0.756 -12.504 7.621 1.00 2.73 O ATOM 915 CB ILE A 64 -3.195 -11.324 8.538 1.00 5.22 C ATOM 916 CG1 ILE A 64 -3.347 -12.847 8.524 1.00 5.56 C ATOM 917 CG2 ILE A 64 -4.543 -10.615 8.685 1.00 6.99 C ATOM 918 CD1 ILE A 64 -2.700 -13.474 9.760 1.00 6.91 C ATOM 0 H ILE A 64 -3.936 -10.488 5.858 1.00 2.37 H new ATOM 0 HA ILE A 64 -2.358 -9.756 7.410 1.00 3.49 H new ATOM 0 HB ILE A 64 -2.600 -11.067 9.414 1.00 5.22 H new ATOM 0 HG12 ILE A 64 -4.404 -13.110 8.490 1.00 5.56 H new ATOM 0 HG13 ILE A 64 -2.888 -13.254 7.623 1.00 5.56 H new ATOM 0 HG21 ILE A 64 -5.051 -10.981 9.577 1.00 6.99 H new ATOM 0 HG22 ILE A 64 -4.381 -9.541 8.775 1.00 6.99 H new ATOM 0 HG23 ILE A 64 -5.158 -10.817 7.808 1.00 6.99 H new ATOM 0 HD11 ILE A 64 -2.822 -14.557 9.725 1.00 6.91 H new ATOM 0 HD12 ILE A 64 -1.638 -13.229 9.779 1.00 6.91 H new ATOM 0 HD13 ILE A 64 -3.178 -13.084 10.658 1.00 6.91 H new ATOM 930 N ARG A 65 -0.169 -10.598 6.553 1.00 2.11 N ATOM 931 CA ARG A 65 1.213 -10.999 6.362 1.00 1.49 C ATOM 932 C ARG A 65 2.024 -10.737 7.633 1.00 1.30 C ATOM 933 O ARG A 65 2.953 -11.478 7.945 1.00 2.41 O ATOM 934 CB ARG A 65 1.851 -10.243 5.194 1.00 1.63 C ATOM 935 CG ARG A 65 2.440 -11.213 4.168 1.00 1.86 C ATOM 936 CD ARG A 65 3.879 -11.584 4.528 1.00 1.92 C ATOM 937 NE ARG A 65 3.888 -12.744 5.447 1.00 2.80 N ATOM 938 CZ ARG A 65 4.927 -13.578 5.593 1.00 3.29 C ATOM 939 NH1 ARG A 65 6.047 -13.387 4.882 1.00 3.38 N ATOM 940 NH2 ARG A 65 4.845 -14.605 6.451 1.00 4.44 N ATOM 0 H ARG A 65 -0.402 -9.678 6.180 1.00 2.11 H new ATOM 0 HA ARG A 65 1.219 -12.065 6.137 1.00 1.49 H new ATOM 0 HB2 ARG A 65 1.104 -9.610 4.714 1.00 1.63 H new ATOM 0 HB3 ARG A 65 2.634 -9.584 5.568 1.00 1.63 H new ATOM 0 HG2 ARG A 65 1.829 -12.114 4.122 1.00 1.86 H new ATOM 0 HG3 ARG A 65 2.415 -10.760 3.177 1.00 1.86 H new ATOM 0 HD2 ARG A 65 4.439 -11.822 3.624 1.00 1.92 H new ATOM 0 HD3 ARG A 65 4.376 -10.735 4.997 1.00 1.92 H new ATOM 0 HE ARG A 65 3.052 -12.920 6.004 1.00 2.80 H new ATOM 0 HH11 ARG A 65 6.109 -12.606 4.229 1.00 3.38 H new ATOM 0 HH12 ARG A 65 6.837 -14.023 4.994 1.00 3.38 H new ATOM 0 HH21 ARG A 65 3.993 -14.751 6.992 1.00 4.44 H new ATOM 0 HH22 ARG A 65 5.635 -15.240 6.563 1.00 4.44 H new ATOM 954 N VAL A 66 1.639 -9.678 8.332 1.00 1.73 N ATOM 955 CA VAL A 66 2.318 -9.308 9.563 1.00 1.69 C ATOM 956 C VAL A 66 3.754 -8.888 9.242 1.00 1.56 C ATOM 957 O VAL A 66 4.610 -9.734 8.990 1.00 2.08 O ATOM 958 CB VAL A 66 2.242 -10.458 10.568 1.00 2.23 C ATOM 959 CG1 VAL A 66 3.001 -10.115 11.852 1.00 3.13 C ATOM 960 CG2 VAL A 66 0.788 -10.824 10.873 1.00 3.03 C ATOM 0 H VAL A 66 0.867 -9.066 8.070 1.00 1.73 H new ATOM 0 HA VAL A 66 1.826 -8.454 10.029 1.00 1.69 H new ATOM 0 HB VAL A 66 2.720 -11.328 10.118 1.00 2.23 H new ATOM 0 HG11 VAL A 66 2.931 -10.949 12.550 1.00 3.13 H new ATOM 0 HG12 VAL A 66 4.048 -9.926 11.616 1.00 3.13 H new ATOM 0 HG13 VAL A 66 2.565 -9.225 12.306 1.00 3.13 H new ATOM 0 HG21 VAL A 66 0.762 -11.644 11.590 1.00 3.03 H new ATOM 0 HG22 VAL A 66 0.275 -9.959 11.293 1.00 3.03 H new ATOM 0 HG23 VAL A 66 0.289 -11.130 9.953 1.00 3.03 H new ATOM 970 N TYR A 67 3.973 -7.582 9.261 1.00 1.38 N ATOM 971 CA TYR A 67 5.291 -7.040 8.976 1.00 1.75 C ATOM 972 C TYR A 67 5.535 -5.750 9.763 1.00 1.94 C ATOM 973 O TYR A 67 6.555 -5.615 10.438 1.00 2.49 O ATOM 974 CB TYR A 67 5.300 -6.721 7.480 1.00 2.07 C ATOM 975 CG TYR A 67 6.183 -7.654 6.650 1.00 2.26 C ATOM 976 CD1 TYR A 67 5.789 -8.958 6.426 1.00 3.11 C ATOM 977 CD2 TYR A 67 7.373 -7.193 6.124 1.00 3.00 C ATOM 978 CE1 TYR A 67 6.620 -9.837 5.644 1.00 3.57 C ATOM 979 CE2 TYR A 67 8.205 -8.072 5.343 1.00 3.30 C ATOM 980 CZ TYR A 67 7.787 -9.351 5.142 1.00 3.14 C ATOM 981 OH TYR A 67 8.572 -10.181 4.404 1.00 3.70 O ATOM 0 H TYR A 67 3.260 -6.883 9.469 1.00 1.38 H new ATOM 0 HA TYR A 67 6.068 -7.751 9.257 1.00 1.75 H new ATOM 0 HB2 TYR A 67 4.279 -6.772 7.102 1.00 2.07 H new ATOM 0 HB3 TYR A 67 5.641 -5.695 7.340 1.00 2.07 H new ATOM 0 HD1 TYR A 67 4.858 -9.319 6.837 1.00 3.11 H new ATOM 0 HD2 TYR A 67 7.681 -6.172 6.298 1.00 3.00 H new ATOM 0 HE1 TYR A 67 6.323 -10.859 5.460 1.00 3.57 H new ATOM 0 HE2 TYR A 67 9.139 -7.724 4.927 1.00 3.30 H new ATOM 0 HH TYR A 67 9.373 -9.698 4.110 1.00 3.70 H new ATOM 991 N LEU A 68 4.583 -4.836 9.648 1.00 1.79 N ATOM 992 CA LEU A 68 4.683 -3.562 10.340 1.00 2.08 C ATOM 993 C LEU A 68 4.998 -3.812 11.816 1.00 2.43 C ATOM 994 O LEU A 68 4.172 -4.355 12.548 1.00 2.63 O ATOM 995 CB LEU A 68 3.419 -2.730 10.113 1.00 2.18 C ATOM 996 CG LEU A 68 3.287 -2.074 8.737 1.00 2.58 C ATOM 997 CD1 LEU A 68 1.858 -1.583 8.499 1.00 3.47 C ATOM 998 CD2 LEU A 68 4.314 -0.953 8.562 1.00 2.48 C ATOM 0 H LEU A 68 3.739 -4.952 9.087 1.00 1.79 H new ATOM 0 HA LEU A 68 5.504 -2.971 9.935 1.00 2.08 H new ATOM 0 HB2 LEU A 68 2.552 -3.371 10.273 1.00 2.18 H new ATOM 0 HB3 LEU A 68 3.381 -1.948 10.872 1.00 2.18 H new ATOM 0 HG LEU A 68 3.500 -2.827 7.978 1.00 2.58 H new ATOM 0 HD11 LEU A 68 1.791 -1.121 7.514 1.00 3.47 H new ATOM 0 HD12 LEU A 68 1.170 -2.427 8.551 1.00 3.47 H new ATOM 0 HD13 LEU A 68 1.593 -0.851 9.262 1.00 3.47 H new ATOM 0 HD21 LEU A 68 4.198 -0.504 7.576 1.00 2.48 H new ATOM 0 HD22 LEU A 68 4.157 -0.193 9.327 1.00 2.48 H new ATOM 0 HD23 LEU A 68 5.320 -1.363 8.658 1.00 2.48 H new