USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc= -0.374 K(o=-2.5,f=-11) USER MOD Set 1.2: A 35 LYS NZ :NH3+ 155:sc= -2.16! (180deg=-4.27!) USER MOD Single : A 1 ASP N :NH3+ -112:sc= 0.13 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 89:sc= -0.421 USER MOD Single : A 6 ASN : amide:sc= -0.052 K(o=-0.052,f=-6.7!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= 1.12 (180deg=0.892) USER MOD Single : A 15 LYS NZ :NH3+ -142:sc= 0.688 (180deg=-2.56!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.523 USER MOD Single : A 18 SER OG : rot 86:sc= 1.26 USER MOD Single : A 22 THR OG1 : rot 130:sc= 1.24 USER MOD Single : A 29 SER OG : rot -108:sc= 1.21 USER MOD Single : A 40 ASN : amide:sc= -0.0642 K(o=-0.064,f=-0.95) USER MOD Single : A 47 TYR OH : rot 180:sc= -0.384 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.567 9.207 5.884 1.00 0.00 N ATOM 2 CA ASP A 1 -2.405 9.812 6.531 1.00 0.00 C ATOM 3 C ASP A 1 -1.124 9.228 5.938 1.00 0.00 C ATOM 4 O ASP A 1 -1.172 8.307 5.115 1.00 0.00 O ATOM 5 CB ASP A 1 -2.448 9.574 8.050 1.00 0.00 C ATOM 6 CG ASP A 1 -1.448 10.425 8.825 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.847 11.349 8.227 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.262 10.176 10.033 1.00 0.00 O ATOM 0 H1 ASP A 1 -4.057 9.923 5.311 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.256 8.427 5.271 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.216 8.840 6.609 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.422 10.887 6.354 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -3.453 9.785 8.415 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -2.250 8.521 8.251 1.00 0.00 H new ATOM 14 N ARG A 2 0.008 9.762 6.360 1.00 0.00 N ATOM 15 CA ARG A 2 1.308 9.311 5.895 1.00 0.00 C ATOM 16 C ARG A 2 1.695 8.008 6.585 1.00 0.00 C ATOM 17 O ARG A 2 1.576 7.876 7.803 1.00 0.00 O ATOM 18 CB ARG A 2 2.366 10.382 6.167 1.00 0.00 C ATOM 19 CG ARG A 2 2.212 11.043 7.528 1.00 0.00 C ATOM 20 CD ARG A 2 3.504 11.688 7.995 1.00 0.00 C ATOM 21 NE ARG A 2 4.559 10.698 8.245 1.00 0.00 N ATOM 22 CZ ARG A 2 4.483 9.730 9.167 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.399 9.603 9.929 1.00 0.00 N ATOM 24 NH2 ARG A 2 5.497 8.881 9.319 1.00 0.00 N ATOM 0 H ARG A 2 0.052 10.523 7.037 1.00 0.00 H new ATOM 0 HA ARG A 2 1.251 9.135 4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.356 9.931 6.099 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.309 11.145 5.391 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.427 11.798 7.478 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.893 10.299 8.258 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.846 12.399 7.243 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.316 12.255 8.907 1.00 0.00 H new ATOM 0 HE ARG A 2 5.406 10.751 7.679 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.616 10.247 9.813 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.351 8.862 10.628 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.328 8.969 8.734 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.443 8.142 10.020 1.00 0.00 H new ATOM 37 N ILE A 3 2.154 7.048 5.799 1.00 0.00 N ATOM 38 CA ILE A 3 2.542 5.753 6.330 1.00 0.00 C ATOM 39 C ILE A 3 3.536 5.056 5.411 1.00 0.00 C ATOM 40 O ILE A 3 3.353 5.007 4.195 1.00 0.00 O ATOM 41 CB ILE A 3 1.305 4.849 6.544 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.722 3.417 6.893 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.406 4.864 5.312 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.553 2.485 7.134 1.00 0.00 C ATOM 0 H ILE A 3 2.267 7.142 4.790 1.00 0.00 H new ATOM 0 HA ILE A 3 3.022 5.927 7.293 1.00 0.00 H new ATOM 0 HB ILE A 3 0.740 5.248 7.386 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.333 3.018 6.083 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.349 3.437 7.784 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.458 4.222 5.484 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.068 5.883 5.120 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.964 4.498 4.450 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.925 1.489 7.376 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.046 2.860 7.964 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.063 2.434 6.236 1.00 0.00 H new ATOM 56 N ALA A 4 4.582 4.509 6.013 1.00 0.00 N ATOM 57 CA ALA A 4 5.608 3.795 5.272 1.00 0.00 C ATOM 58 C ALA A 4 5.240 2.323 5.167 1.00 0.00 C ATOM 59 O ALA A 4 4.933 1.680 6.172 1.00 0.00 O ATOM 60 CB ALA A 4 6.963 3.964 5.940 1.00 0.00 C ATOM 0 H ALA A 4 4.742 4.547 7.020 1.00 0.00 H new ATOM 0 HA ALA A 4 5.673 4.212 4.267 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.719 3.423 5.371 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.223 5.022 5.973 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.920 3.569 6.955 1.00 0.00 H new ATOM 66 N THR A 5 5.257 1.805 3.951 1.00 0.00 N ATOM 67 CA THR A 5 4.914 0.416 3.692 1.00 0.00 C ATOM 68 C THR A 5 5.104 0.128 2.207 1.00 0.00 C ATOM 69 O THR A 5 5.860 0.824 1.538 1.00 0.00 O ATOM 70 CB THR A 5 3.456 0.118 4.137 1.00 0.00 C ATOM 71 OG1 THR A 5 3.156 -1.275 4.006 1.00 0.00 O ATOM 72 CG2 THR A 5 2.453 0.935 3.336 1.00 0.00 C ATOM 0 H THR A 5 5.509 2.334 3.116 1.00 0.00 H new ATOM 0 HA THR A 5 5.570 -0.236 4.270 1.00 0.00 H new ATOM 0 HB THR A 5 3.375 0.402 5.186 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.397 -1.741 4.834 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.443 0.702 3.673 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.649 1.997 3.483 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.548 0.692 2.278 1.00 0.00 H new ATOM 80 N ASN A 6 4.423 -0.873 1.698 1.00 0.00 N ATOM 81 CA ASN A 6 4.512 -1.229 0.290 1.00 0.00 C ATOM 82 C ASN A 6 3.217 -1.905 -0.137 1.00 0.00 C ATOM 83 O ASN A 6 2.321 -2.078 0.681 1.00 0.00 O ATOM 84 CB ASN A 6 5.734 -2.128 0.028 1.00 0.00 C ATOM 85 CG ASN A 6 5.450 -3.615 0.149 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.907 -4.087 1.144 1.00 0.00 O ATOM 87 ND2 ASN A 6 5.834 -4.365 -0.873 1.00 0.00 N ATOM 0 H ASN A 6 3.793 -1.464 2.240 1.00 0.00 H new ATOM 0 HA ASN A 6 4.648 -0.326 -0.306 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.114 -1.922 -0.973 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.524 -1.862 0.730 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.682 -5.373 -0.851 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.282 -3.934 -1.682 1.00 0.00 H new ATOM 94 N CYS A 7 3.103 -2.255 -1.411 1.00 0.00 N ATOM 95 CA CYS A 7 1.886 -2.881 -1.932 1.00 0.00 C ATOM 96 C CYS A 7 1.515 -4.154 -1.159 1.00 0.00 C ATOM 97 O CYS A 7 0.341 -4.416 -0.909 1.00 0.00 O ATOM 98 CB CYS A 7 2.069 -3.221 -3.413 1.00 0.00 C ATOM 99 SG CYS A 7 3.101 -2.028 -4.334 1.00 0.00 S ATOM 0 H CYS A 7 3.836 -2.118 -2.106 1.00 0.00 H new ATOM 0 HA CYS A 7 1.073 -2.165 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.518 -4.211 -3.494 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.088 -3.276 -3.885 1.00 0.00 H new ATOM 104 N CYS A 8 2.521 -4.943 -0.805 1.00 0.00 N ATOM 105 CA CYS A 8 2.309 -6.201 -0.087 1.00 0.00 C ATOM 106 C CYS A 8 1.858 -5.988 1.361 1.00 0.00 C ATOM 107 O CYS A 8 0.856 -6.555 1.795 1.00 0.00 O ATOM 108 CB CYS A 8 3.596 -7.029 -0.127 1.00 0.00 C ATOM 109 SG CYS A 8 3.572 -8.542 0.889 1.00 0.00 S ATOM 0 H CYS A 8 3.500 -4.735 -1.003 1.00 0.00 H new ATOM 0 HA CYS A 8 1.502 -6.735 -0.588 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.799 -7.307 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.424 -6.401 0.203 1.00 0.00 H new ATOM 114 N ALA A 9 2.607 -5.187 2.111 1.00 0.00 N ATOM 115 CA ALA A 9 2.288 -4.925 3.511 1.00 0.00 C ATOM 116 C ALA A 9 1.089 -3.993 3.653 1.00 0.00 C ATOM 117 O ALA A 9 0.391 -4.013 4.669 1.00 0.00 O ATOM 118 CB ALA A 9 3.499 -4.351 4.229 1.00 0.00 C ATOM 0 H ALA A 9 3.441 -4.707 1.773 1.00 0.00 H new ATOM 0 HA ALA A 9 2.019 -5.875 3.973 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.247 -4.160 5.272 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.323 -5.063 4.179 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.797 -3.418 3.751 1.00 0.00 H new ATOM 124 N GLY A 10 0.866 -3.173 2.633 1.00 0.00 N ATOM 125 CA GLY A 10 -0.236 -2.233 2.647 1.00 0.00 C ATOM 126 C GLY A 10 -1.575 -2.917 2.805 1.00 0.00 C ATOM 127 O GLY A 10 -1.803 -3.986 2.242 1.00 0.00 O ATOM 0 H GLY A 10 1.437 -3.144 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.095 -1.524 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.232 -1.658 1.721 1.00 0.00 H new ATOM 131 N THR A 11 -2.455 -2.301 3.579 1.00 0.00 N ATOM 132 CA THR A 11 -3.779 -2.846 3.828 1.00 0.00 C ATOM 133 C THR A 11 -4.589 -2.955 2.538 1.00 0.00 C ATOM 134 O THR A 11 -4.675 -1.996 1.764 1.00 0.00 O ATOM 135 CB THR A 11 -4.535 -1.970 4.843 1.00 0.00 C ATOM 136 OG1 THR A 11 -3.690 -1.710 5.971 1.00 0.00 O ATOM 137 CG2 THR A 11 -5.815 -2.648 5.310 1.00 0.00 C ATOM 0 H THR A 11 -2.273 -1.415 4.049 1.00 0.00 H new ATOM 0 HA THR A 11 -3.652 -3.848 4.238 1.00 0.00 H new ATOM 0 HB THR A 11 -4.804 -1.033 4.355 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.170 -1.151 6.617 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.327 -2.005 6.026 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.465 -2.827 4.454 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.571 -3.598 5.785 1.00 0.00 H new ATOM 145 N LYS A 12 -5.171 -4.132 2.316 1.00 0.00 N ATOM 146 CA LYS A 12 -5.975 -4.393 1.129 1.00 0.00 C ATOM 147 C LYS A 12 -7.083 -3.354 0.985 1.00 0.00 C ATOM 148 O LYS A 12 -7.895 -3.171 1.890 1.00 0.00 O ATOM 149 CB LYS A 12 -6.587 -5.799 1.208 1.00 0.00 C ATOM 150 CG LYS A 12 -7.514 -6.138 0.047 1.00 0.00 C ATOM 151 CD LYS A 12 -6.743 -6.396 -1.238 1.00 0.00 C ATOM 152 CE LYS A 12 -7.676 -6.519 -2.434 1.00 0.00 C ATOM 153 NZ LYS A 12 -8.748 -7.531 -2.214 1.00 0.00 N ATOM 0 H LYS A 12 -5.098 -4.926 2.952 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.326 -4.330 0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.782 -6.533 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.142 -5.890 2.141 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.104 -7.019 0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.215 -5.318 -0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.036 -5.584 -1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.159 -7.311 -1.136 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.131 -5.550 -2.638 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.098 -6.792 -3.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.196 -7.765 -3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.334 -8.391 -1.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.463 -7.144 -1.565 1.00 0.00 H new ATOM 166 N GLY A 13 -7.109 -2.678 -0.154 1.00 0.00 N ATOM 167 CA GLY A 13 -8.121 -1.670 -0.388 1.00 0.00 C ATOM 168 C GLY A 13 -7.567 -0.263 -0.310 1.00 0.00 C ATOM 169 O GLY A 13 -7.998 0.620 -1.053 1.00 0.00 O ATOM 0 H GLY A 13 -6.448 -2.810 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.566 -1.828 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -8.919 -1.784 0.346 1.00 0.00 H new ATOM 173 N CYS A 14 -6.616 -0.049 0.585 1.00 0.00 N ATOM 174 CA CYS A 14 -6.006 1.264 0.748 1.00 0.00 C ATOM 175 C CYS A 14 -5.055 1.557 -0.406 1.00 0.00 C ATOM 176 O CYS A 14 -4.162 0.764 -0.697 1.00 0.00 O ATOM 177 CB CYS A 14 -5.251 1.339 2.076 1.00 0.00 C ATOM 178 SG CYS A 14 -6.266 0.941 3.535 1.00 0.00 S ATOM 0 H CYS A 14 -6.249 -0.766 1.210 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.799 2.012 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.404 0.654 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.844 2.343 2.193 1.00 0.00 H new ATOM 183 N LYS A 15 -5.245 2.696 -1.055 1.00 0.00 N ATOM 184 CA LYS A 15 -4.394 3.092 -2.172 1.00 0.00 C ATOM 185 C LYS A 15 -3.221 3.915 -1.652 1.00 0.00 C ATOM 186 O LYS A 15 -3.425 4.962 -1.043 1.00 0.00 O ATOM 187 CB LYS A 15 -5.189 3.910 -3.201 1.00 0.00 C ATOM 188 CG LYS A 15 -6.689 3.984 -2.932 1.00 0.00 C ATOM 189 CD LYS A 15 -7.499 3.173 -3.938 1.00 0.00 C ATOM 190 CE LYS A 15 -7.247 1.682 -3.797 1.00 0.00 C ATOM 191 NZ LYS A 15 -8.058 0.883 -4.757 1.00 0.00 N ATOM 0 H LYS A 15 -5.981 3.364 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.022 2.193 -2.663 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.788 4.923 -3.228 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.031 3.478 -4.189 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.894 3.619 -1.926 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.011 5.025 -2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.561 3.377 -3.798 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.244 3.490 -4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.189 1.477 -3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.480 1.370 -2.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.383 0.010 -4.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.882 1.440 -5.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.477 0.641 -5.585 1.00 0.00 H new ATOM 204 N TYR A 16 -2.002 3.444 -1.877 1.00 0.00 N ATOM 205 CA TYR A 16 -0.823 4.160 -1.406 1.00 0.00 C ATOM 206 C TYR A 16 -0.189 4.983 -2.522 1.00 0.00 C ATOM 207 O TYR A 16 -0.025 4.513 -3.655 1.00 0.00 O ATOM 208 CB TYR A 16 0.190 3.192 -0.791 1.00 0.00 C ATOM 209 CG TYR A 16 -0.350 2.468 0.424 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.111 1.314 0.289 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.105 2.945 1.704 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.613 0.657 1.395 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.606 2.295 2.816 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.359 1.153 2.657 1.00 0.00 C ATOM 215 OH TYR A 16 -1.860 0.501 3.763 1.00 0.00 O ATOM 0 H TYR A 16 -1.804 2.578 -2.378 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.143 4.855 -0.629 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.487 2.460 -1.542 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.088 3.743 -0.510 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.314 0.924 -0.698 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.487 3.839 1.833 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.201 -0.240 1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.408 2.681 3.805 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.590 0.979 4.575 1.00 0.00 H new ATOM 225 N PHE A 17 0.149 6.221 -2.190 1.00 0.00 N ATOM 226 CA PHE A 17 0.748 7.148 -3.137 1.00 0.00 C ATOM 227 C PHE A 17 2.107 7.632 -2.635 1.00 0.00 C ATOM 228 O PHE A 17 2.406 7.571 -1.430 1.00 0.00 O ATOM 229 CB PHE A 17 -0.140 8.383 -3.354 1.00 0.00 C ATOM 230 CG PHE A 17 -1.552 8.122 -3.819 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.439 7.379 -3.054 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.999 8.656 -5.016 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.736 7.168 -3.479 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.297 8.451 -5.445 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.166 7.703 -4.676 1.00 0.00 C ATOM 0 H PHE A 17 0.015 6.610 -1.257 1.00 0.00 H new ATOM 0 HA PHE A 17 0.860 6.607 -4.076 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.186 8.939 -2.418 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.346 9.029 -4.085 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.111 6.960 -2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.324 9.241 -5.623 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.414 6.584 -2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.631 8.875 -6.380 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.179 7.537 -5.010 1.00 0.00 H new ATOM 245 N SER A 18 2.906 8.138 -3.562 1.00 0.00 N ATOM 246 CA SER A 18 4.220 8.671 -3.239 1.00 0.00 C ATOM 247 C SER A 18 4.127 10.105 -2.736 1.00 0.00 C ATOM 248 O SER A 18 3.075 10.745 -2.823 1.00 0.00 O ATOM 249 CB SER A 18 5.146 8.594 -4.452 1.00 0.00 C ATOM 250 OG SER A 18 4.412 8.645 -5.659 1.00 0.00 O ATOM 0 H SER A 18 2.664 8.191 -4.552 1.00 0.00 H new ATOM 0 HA SER A 18 4.638 8.059 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.859 9.418 -4.422 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.724 7.671 -4.414 1.00 0.00 H new ATOM 0 HG SER A 18 4.257 9.580 -5.908 1.00 0.00 H new ATOM 256 N ASP A 19 5.240 10.589 -2.209 1.00 0.00 N ATOM 257 CA ASP A 19 5.341 11.942 -1.673 1.00 0.00 C ATOM 258 C ASP A 19 5.051 12.987 -2.741 1.00 0.00 C ATOM 259 O ASP A 19 4.544 14.068 -2.440 1.00 0.00 O ATOM 260 CB ASP A 19 6.734 12.157 -1.084 1.00 0.00 C ATOM 261 CG ASP A 19 7.843 11.962 -2.103 1.00 0.00 C ATOM 262 OD1 ASP A 19 8.132 12.905 -2.865 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.403 10.846 -2.154 1.00 0.00 O ATOM 0 H ASP A 19 6.105 10.053 -2.139 1.00 0.00 H new ATOM 0 HA ASP A 19 4.593 12.057 -0.889 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.798 13.165 -0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.883 11.465 -0.255 1.00 0.00 H new ATOM 268 N ASP A 20 5.377 12.657 -3.983 1.00 0.00 N ATOM 269 CA ASP A 20 5.154 13.576 -5.100 1.00 0.00 C ATOM 270 C ASP A 20 3.660 13.787 -5.363 1.00 0.00 C ATOM 271 O ASP A 20 3.250 14.838 -5.855 1.00 0.00 O ATOM 272 CB ASP A 20 5.859 13.096 -6.383 1.00 0.00 C ATOM 273 CG ASP A 20 5.291 11.809 -6.957 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.554 11.097 -6.244 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.592 11.496 -8.125 1.00 0.00 O ATOM 0 H ASP A 20 5.795 11.765 -4.246 1.00 0.00 H new ATOM 0 HA ASP A 20 5.590 14.533 -4.812 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.790 13.880 -7.138 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.918 12.950 -6.170 1.00 0.00 H new ATOM 280 N GLY A 21 2.857 12.781 -5.039 1.00 0.00 N ATOM 281 CA GLY A 21 1.426 12.871 -5.252 1.00 0.00 C ATOM 282 C GLY A 21 0.942 11.882 -6.292 1.00 0.00 C ATOM 283 O GLY A 21 -0.246 11.836 -6.615 1.00 0.00 O ATOM 0 H GLY A 21 3.173 11.901 -4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.908 12.689 -4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.170 13.882 -5.567 1.00 0.00 H new ATOM 287 N THR A 22 1.862 11.088 -6.817 1.00 0.00 N ATOM 288 CA THR A 22 1.531 10.095 -7.823 1.00 0.00 C ATOM 289 C THR A 22 1.122 8.779 -7.163 1.00 0.00 C ATOM 290 O THR A 22 1.656 8.399 -6.120 1.00 0.00 O ATOM 291 CB THR A 22 2.724 9.847 -8.769 1.00 0.00 C ATOM 292 OG1 THR A 22 3.226 11.096 -9.257 1.00 0.00 O ATOM 293 CG2 THR A 22 2.320 8.973 -9.947 1.00 0.00 C ATOM 0 H THR A 22 2.849 11.114 -6.560 1.00 0.00 H new ATOM 0 HA THR A 22 0.695 10.480 -8.406 1.00 0.00 H new ATOM 0 HB THR A 22 3.499 9.330 -8.204 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.197 11.132 -9.126 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.182 8.816 -10.596 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.962 8.011 -9.580 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.527 9.465 -10.510 1.00 0.00 H new ATOM 301 N PHE A 23 0.170 8.089 -7.771 1.00 0.00 N ATOM 302 CA PHE A 23 -0.302 6.820 -7.242 1.00 0.00 C ATOM 303 C PHE A 23 0.747 5.742 -7.459 1.00 0.00 C ATOM 304 O PHE A 23 1.218 5.539 -8.577 1.00 0.00 O ATOM 305 CB PHE A 23 -1.622 6.421 -7.911 1.00 0.00 C ATOM 306 CG PHE A 23 -2.164 5.092 -7.459 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.305 4.804 -6.111 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.534 4.132 -8.387 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.804 3.584 -5.699 1.00 0.00 C ATOM 310 CE2 PHE A 23 -3.034 2.911 -7.980 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.169 2.636 -6.634 1.00 0.00 C ATOM 0 H PHE A 23 -0.291 8.387 -8.631 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.476 6.930 -6.172 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.366 7.192 -7.710 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.476 6.393 -8.991 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.022 5.541 -5.375 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.430 4.341 -9.441 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.909 3.371 -4.645 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.319 2.172 -8.714 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.559 1.681 -6.313 1.00 0.00 H new ATOM 321 N VAL A 24 1.113 5.060 -6.387 1.00 0.00 N ATOM 322 CA VAL A 24 2.110 4.010 -6.466 1.00 0.00 C ATOM 323 C VAL A 24 1.458 2.639 -6.590 1.00 0.00 C ATOM 324 O VAL A 24 1.645 1.943 -7.587 1.00 0.00 O ATOM 325 CB VAL A 24 3.037 4.035 -5.235 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.976 2.835 -5.239 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.832 5.328 -5.200 1.00 0.00 C ATOM 0 H VAL A 24 0.734 5.216 -5.453 1.00 0.00 H new ATOM 0 HA VAL A 24 2.706 4.195 -7.360 1.00 0.00 H new ATOM 0 HB VAL A 24 2.418 3.980 -4.340 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.620 2.874 -4.361 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.391 1.915 -5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.589 2.856 -6.140 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.482 5.332 -4.325 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.438 5.407 -6.103 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.148 6.175 -5.147 1.00 0.00 H new ATOM 337 N CYS A 25 0.694 2.254 -5.575 1.00 0.00 N ATOM 338 CA CYS A 25 0.023 0.962 -5.571 1.00 0.00 C ATOM 339 C CYS A 25 -0.847 0.822 -4.336 1.00 0.00 C ATOM 340 O CYS A 25 -0.554 1.401 -3.291 1.00 0.00 O ATOM 341 CB CYS A 25 1.043 -0.184 -5.602 1.00 0.00 C ATOM 342 SG CYS A 25 2.130 -0.256 -4.138 1.00 0.00 S ATOM 0 H CYS A 25 0.524 2.820 -4.743 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.600 0.907 -6.464 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.508 -1.130 -5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.660 -0.082 -6.495 1.00 0.00 H new ATOM 347 N GLU A 26 -1.908 0.051 -4.452 1.00 0.00 N ATOM 348 CA GLU A 26 -2.799 -0.173 -3.334 1.00 0.00 C ATOM 349 C GLU A 26 -2.409 -1.461 -2.623 1.00 0.00 C ATOM 350 O GLU A 26 -1.764 -2.328 -3.216 1.00 0.00 O ATOM 351 CB GLU A 26 -4.254 -0.221 -3.799 1.00 0.00 C ATOM 352 CG GLU A 26 -4.579 -1.366 -4.743 1.00 0.00 C ATOM 353 CD GLU A 26 -5.990 -1.263 -5.275 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.246 -0.365 -6.106 1.00 0.00 O ATOM 355 OE2 GLU A 26 -6.862 -2.027 -4.818 1.00 0.00 O ATOM 0 H GLU A 26 -2.174 -0.431 -5.310 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.707 0.657 -2.634 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.899 -0.295 -2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.495 0.720 -4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.875 -1.364 -5.575 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.454 -2.315 -4.222 1.00 0.00 H new ATOM 362 N GLY A 27 -2.781 -1.572 -1.357 1.00 0.00 N ATOM 363 CA GLY A 27 -2.451 -2.754 -0.593 1.00 0.00 C ATOM 364 C GLY A 27 -3.115 -3.994 -1.150 1.00 0.00 C ATOM 365 O GLY A 27 -4.332 -4.016 -1.357 1.00 0.00 O ATOM 0 H GLY A 27 -3.306 -0.863 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.370 -2.893 -0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.758 -2.613 0.443 1.00 0.00 H new ATOM 369 N GLU A 28 -2.323 -5.025 -1.399 1.00 0.00 N ATOM 370 CA GLU A 28 -2.846 -6.265 -1.941 1.00 0.00 C ATOM 371 C GLU A 28 -2.700 -7.406 -0.938 1.00 0.00 C ATOM 372 O GLU A 28 -2.597 -8.578 -1.315 1.00 0.00 O ATOM 373 CB GLU A 28 -2.170 -6.592 -3.283 1.00 0.00 C ATOM 374 CG GLU A 28 -0.644 -6.565 -3.257 1.00 0.00 C ATOM 375 CD GLU A 28 -0.037 -7.907 -2.905 1.00 0.00 C ATOM 376 OE1 GLU A 28 -0.389 -8.912 -3.557 1.00 0.00 O ATOM 377 OE2 GLU A 28 0.800 -7.970 -1.983 1.00 0.00 O ATOM 0 H GLU A 28 -1.316 -5.026 -1.234 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.912 -6.139 -2.129 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.496 -7.581 -3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.519 -5.881 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.275 -6.249 -4.233 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.311 -5.820 -2.534 1.00 0.00 H new ATOM 384 N SER A 29 -2.732 -7.055 0.345 1.00 0.00 N ATOM 385 CA SER A 29 -2.637 -8.032 1.425 1.00 0.00 C ATOM 386 C SER A 29 -3.958 -8.781 1.586 1.00 0.00 C ATOM 387 O SER A 29 -4.554 -8.821 2.664 1.00 0.00 O ATOM 388 CB SER A 29 -2.250 -7.333 2.730 1.00 0.00 C ATOM 389 OG SER A 29 -3.029 -6.163 2.929 1.00 0.00 O ATOM 0 H SER A 29 -2.824 -6.090 0.664 1.00 0.00 H new ATOM 0 HA SER A 29 -1.863 -8.758 1.176 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.391 -8.015 3.568 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.192 -7.071 2.707 1.00 0.00 H new ATOM 0 HG SER A 29 -2.470 -5.370 2.791 1.00 0.00 H new ATOM 395 N ASP A 30 -4.409 -9.361 0.491 1.00 0.00 N ATOM 396 CA ASP A 30 -5.651 -10.108 0.461 1.00 0.00 C ATOM 397 C ASP A 30 -5.472 -11.445 1.168 1.00 0.00 C ATOM 398 O ASP A 30 -4.532 -12.181 0.874 1.00 0.00 O ATOM 399 CB ASP A 30 -6.087 -10.323 -0.989 1.00 0.00 C ATOM 400 CG ASP A 30 -7.530 -10.762 -1.111 1.00 0.00 C ATOM 401 OD1 ASP A 30 -7.868 -11.855 -0.623 1.00 0.00 O ATOM 402 OD2 ASP A 30 -8.326 -9.998 -1.698 1.00 0.00 O ATOM 0 H ASP A 30 -3.923 -9.327 -0.405 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.425 -9.543 0.981 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.946 -9.397 -1.547 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.444 -11.073 -1.449 1.00 0.00 H new ATOM 407 N PRO A 31 -6.369 -11.770 2.113 1.00 0.00 N ATOM 408 CA PRO A 31 -6.313 -13.023 2.880 1.00 0.00 C ATOM 409 C PRO A 31 -6.324 -14.268 1.995 1.00 0.00 C ATOM 410 O PRO A 31 -5.902 -15.344 2.421 1.00 0.00 O ATOM 411 CB PRO A 31 -7.576 -12.979 3.753 1.00 0.00 C ATOM 412 CG PRO A 31 -8.443 -11.930 3.143 1.00 0.00 C ATOM 413 CD PRO A 31 -7.510 -10.936 2.519 1.00 0.00 C ATOM 0 HA PRO A 31 -5.386 -13.093 3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.079 -13.946 3.765 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.331 -12.734 4.786 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.111 -12.361 2.397 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.071 -11.456 3.897 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.966 -10.433 1.667 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.213 -10.161 3.226 1.00 0.00 H new ATOM 421 N ARG A 32 -6.814 -14.120 0.770 1.00 0.00 N ATOM 422 CA ARG A 32 -6.882 -15.230 -0.165 1.00 0.00 C ATOM 423 C ARG A 32 -5.475 -15.676 -0.577 1.00 0.00 C ATOM 424 O ARG A 32 -5.247 -16.855 -0.855 1.00 0.00 O ATOM 425 CB ARG A 32 -7.711 -14.832 -1.395 1.00 0.00 C ATOM 426 CG ARG A 32 -8.292 -16.006 -2.173 1.00 0.00 C ATOM 427 CD ARG A 32 -7.265 -16.650 -3.095 1.00 0.00 C ATOM 428 NE ARG A 32 -7.805 -17.815 -3.802 1.00 0.00 N ATOM 429 CZ ARG A 32 -8.745 -17.757 -4.750 1.00 0.00 C ATOM 430 NH1 ARG A 32 -9.238 -16.582 -5.137 1.00 0.00 N ATOM 431 NH2 ARG A 32 -9.186 -18.876 -5.317 1.00 0.00 N ATOM 0 H ARG A 32 -7.171 -13.238 0.403 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.371 -16.072 0.325 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.528 -14.186 -1.073 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.084 -14.243 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.668 -16.752 -1.474 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.143 -15.664 -2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.921 -15.914 -3.822 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.396 -16.953 -2.512 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.438 -18.734 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.898 -15.721 -4.709 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.955 -16.543 -5.861 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.807 -19.778 -5.028 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.904 -18.833 -6.041 1.00 0.00 H new ATOM 444 N ASN A 33 -4.533 -14.740 -0.611 1.00 0.00 N ATOM 445 CA ASN A 33 -3.163 -15.071 -0.984 1.00 0.00 C ATOM 446 C ASN A 33 -2.266 -15.142 0.251 1.00 0.00 C ATOM 447 O ASN A 33 -2.302 -14.270 1.116 1.00 0.00 O ATOM 448 CB ASN A 33 -2.610 -14.083 -2.032 1.00 0.00 C ATOM 449 CG ASN A 33 -2.363 -12.673 -1.512 1.00 0.00 C ATOM 450 OD1 ASN A 33 -1.428 -12.427 -0.750 1.00 0.00 O ATOM 451 ND2 ASN A 33 -3.183 -11.730 -1.945 1.00 0.00 N ATOM 0 H ASN A 33 -4.690 -13.757 -0.388 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.170 -16.058 -1.447 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.674 -14.479 -2.426 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.310 -14.030 -2.866 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.051 -10.763 -1.648 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.948 -11.969 -2.576 1.00 0.00 H new ATOM 458 N PRO A 34 -1.463 -16.210 0.359 1.00 0.00 N ATOM 459 CA PRO A 34 -0.567 -16.421 1.499 1.00 0.00 C ATOM 460 C PRO A 34 0.709 -15.586 1.422 1.00 0.00 C ATOM 461 O PRO A 34 1.813 -16.122 1.312 1.00 0.00 O ATOM 462 CB PRO A 34 -0.246 -17.912 1.413 1.00 0.00 C ATOM 463 CG PRO A 34 -0.338 -18.236 -0.039 1.00 0.00 C ATOM 464 CD PRO A 34 -1.385 -17.316 -0.614 1.00 0.00 C ATOM 0 HA PRO A 34 -1.028 -16.118 2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.749 -18.126 1.804 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.952 -18.503 1.996 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.623 -18.087 -0.532 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.614 -19.280 -0.187 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.101 -16.958 -1.603 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.345 -17.821 -0.721 1.00 0.00 H new ATOM 472 N LYS A 35 0.556 -14.275 1.486 1.00 0.00 N ATOM 473 CA LYS A 35 1.700 -13.375 1.435 1.00 0.00 C ATOM 474 C LYS A 35 1.708 -12.438 2.631 1.00 0.00 C ATOM 475 O LYS A 35 0.663 -11.961 3.068 1.00 0.00 O ATOM 476 CB LYS A 35 1.706 -12.548 0.147 1.00 0.00 C ATOM 477 CG LYS A 35 1.921 -13.365 -1.117 1.00 0.00 C ATOM 478 CD LYS A 35 2.178 -12.478 -2.333 1.00 0.00 C ATOM 479 CE LYS A 35 0.923 -11.755 -2.809 1.00 0.00 C ATOM 480 NZ LYS A 35 0.458 -10.712 -1.853 1.00 0.00 N ATOM 0 H LYS A 35 -0.347 -13.808 1.573 1.00 0.00 H new ATOM 0 HA LYS A 35 2.595 -13.997 1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.758 -12.016 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.490 -11.794 0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.766 -14.039 -0.974 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.045 -13.987 -1.300 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.944 -11.743 -2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.571 -13.088 -3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.121 -11.292 -3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.126 -12.483 -2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.092 -9.993 -2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.140 -11.151 -1.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.281 -10.263 -1.402 1.00 0.00 H new ATOM 493 N ALA A 36 2.898 -12.172 3.144 1.00 0.00 N ATOM 494 CA ALA A 36 3.070 -11.284 4.278 1.00 0.00 C ATOM 495 C ALA A 36 4.432 -10.615 4.191 1.00 0.00 C ATOM 496 O ALA A 36 5.449 -11.287 4.016 1.00 0.00 O ATOM 497 CB ALA A 36 2.932 -12.051 5.587 1.00 0.00 C ATOM 0 H ALA A 36 3.769 -12.565 2.786 1.00 0.00 H new ATOM 0 HA ALA A 36 2.293 -10.520 4.255 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.064 -11.367 6.425 1.00 0.00 H new ATOM 0 HB2 ALA A 36 1.942 -12.504 5.641 1.00 0.00 H new ATOM 0 HB3 ALA A 36 3.691 -12.832 5.633 1.00 0.00 H new ATOM 503 N CYS A 37 4.452 -9.297 4.292 1.00 0.00 N ATOM 504 CA CYS A 37 5.700 -8.551 4.198 1.00 0.00 C ATOM 505 C CYS A 37 5.881 -7.607 5.388 1.00 0.00 C ATOM 506 O CYS A 37 5.891 -6.390 5.225 1.00 0.00 O ATOM 507 CB CYS A 37 5.731 -7.763 2.886 1.00 0.00 C ATOM 508 SG CYS A 37 5.522 -8.795 1.395 1.00 0.00 S ATOM 0 H CYS A 37 3.623 -8.721 4.439 1.00 0.00 H new ATOM 0 HA CYS A 37 6.525 -9.263 4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.943 -7.010 2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.679 -7.230 2.816 1.00 0.00 H new ATOM 513 N PRO A 38 6.032 -8.153 6.614 1.00 0.00 N ATOM 514 CA PRO A 38 6.214 -7.341 7.824 1.00 0.00 C ATOM 515 C PRO A 38 7.551 -6.614 7.830 1.00 0.00 C ATOM 516 O PRO A 38 7.710 -5.572 8.459 1.00 0.00 O ATOM 517 CB PRO A 38 6.154 -8.362 8.971 1.00 0.00 C ATOM 518 CG PRO A 38 5.620 -9.616 8.362 1.00 0.00 C ATOM 519 CD PRO A 38 6.042 -9.588 6.924 1.00 0.00 C ATOM 0 HA PRO A 38 5.458 -6.560 7.902 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.141 -8.525 9.403 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.508 -8.011 9.776 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.017 -10.496 8.868 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.534 -9.661 8.449 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.030 -10.026 6.783 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.353 -10.145 6.289 1.00 0.00 H new ATOM 527 N ARG A 39 8.507 -7.180 7.119 1.00 0.00 N ATOM 528 CA ARG A 39 9.840 -6.604 7.024 1.00 0.00 C ATOM 529 C ARG A 39 10.129 -6.172 5.591 1.00 0.00 C ATOM 530 O ARG A 39 11.142 -6.559 5.008 1.00 0.00 O ATOM 531 CB ARG A 39 10.898 -7.604 7.497 1.00 0.00 C ATOM 532 CG ARG A 39 10.752 -8.004 8.956 1.00 0.00 C ATOM 533 CD ARG A 39 11.890 -8.909 9.402 1.00 0.00 C ATOM 534 NE ARG A 39 11.966 -10.135 8.603 1.00 0.00 N ATOM 535 CZ ARG A 39 12.876 -11.091 8.790 1.00 0.00 C ATOM 536 NH1 ARG A 39 13.786 -10.967 9.752 1.00 0.00 N ATOM 537 NH2 ARG A 39 12.878 -12.170 8.013 1.00 0.00 N ATOM 0 H ARG A 39 8.386 -8.046 6.593 1.00 0.00 H new ATOM 0 HA ARG A 39 9.880 -5.728 7.671 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.842 -8.499 6.877 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.887 -7.172 7.345 1.00 0.00 H new ATOM 0 HG2 ARG A 39 10.731 -7.110 9.579 1.00 0.00 H new ATOM 0 HG3 ARG A 39 9.801 -8.516 9.101 1.00 0.00 H new ATOM 0 HD2 ARG A 39 12.833 -8.368 9.326 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.755 -9.169 10.452 1.00 0.00 H new ATOM 0 HE ARG A 39 11.281 -10.265 7.858 1.00 0.00 H new ATOM 0 HH11 ARG A 39 13.788 -10.139 10.348 1.00 0.00 H new ATOM 0 HH12 ARG A 39 14.482 -11.700 9.894 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.183 -12.267 7.273 1.00 0.00 H new ATOM 0 HH22 ARG A 39 13.575 -12.901 8.157 1.00 0.00 H new ATOM 550 N ASN A 40 9.230 -5.379 5.033 1.00 0.00 N ATOM 551 CA ASN A 40 9.374 -4.891 3.668 1.00 0.00 C ATOM 552 C ASN A 40 8.530 -3.638 3.481 1.00 0.00 C ATOM 553 O ASN A 40 7.364 -3.606 3.874 1.00 0.00 O ATOM 554 CB ASN A 40 8.957 -5.976 2.666 1.00 0.00 C ATOM 555 CG ASN A 40 9.208 -5.584 1.221 1.00 0.00 C ATOM 556 OD1 ASN A 40 8.560 -4.693 0.679 1.00 0.00 O ATOM 557 ND2 ASN A 40 10.159 -6.251 0.585 1.00 0.00 N ATOM 0 H ASN A 40 8.386 -5.056 5.507 1.00 0.00 H new ATOM 0 HA ASN A 40 10.420 -4.644 3.486 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.502 -6.894 2.887 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.897 -6.195 2.797 1.00 0.00 H new ATOM 0 HD21 ASN A 40 10.374 -6.030 -0.387 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.677 -6.985 1.068 1.00 0.00 H new ATOM 564 N ALA A 41 9.128 -2.610 2.896 1.00 0.00 N ATOM 565 CA ALA A 41 8.439 -1.351 2.668 1.00 0.00 C ATOM 566 C ALA A 41 9.127 -0.556 1.568 1.00 0.00 C ATOM 567 O ALA A 41 10.355 -0.458 1.537 1.00 0.00 O ATOM 568 CB ALA A 41 8.388 -0.535 3.953 1.00 0.00 C ATOM 0 H ALA A 41 10.094 -2.625 2.570 1.00 0.00 H new ATOM 0 HA ALA A 41 7.419 -1.570 2.351 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.869 0.405 3.767 1.00 0.00 H new ATOM 0 HB2 ALA A 41 7.856 -1.097 4.720 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.403 -0.328 4.293 1.00 0.00 H new ATOM 574 N ASP A 42 8.328 0.014 0.680 1.00 0.00 N ATOM 575 CA ASP A 42 8.844 0.814 -0.417 1.00 0.00 C ATOM 576 C ASP A 42 9.084 2.243 0.036 1.00 0.00 C ATOM 577 O ASP A 42 8.194 2.888 0.586 1.00 0.00 O ATOM 578 CB ASP A 42 7.875 0.811 -1.599 1.00 0.00 C ATOM 579 CG ASP A 42 8.015 -0.410 -2.485 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.121 -0.636 -3.019 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.003 -1.107 -2.701 1.00 0.00 O ATOM 0 H ASP A 42 7.311 -0.064 0.699 1.00 0.00 H new ATOM 0 HA ASP A 42 9.788 0.373 -0.735 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.853 0.863 -1.223 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.040 1.707 -2.198 1.00 0.00 H new ATOM 586 N PRO A 43 10.298 2.760 -0.194 1.00 0.00 N ATOM 587 CA PRO A 43 10.672 4.126 0.190 1.00 0.00 C ATOM 588 C PRO A 43 9.809 5.188 -0.490 1.00 0.00 C ATOM 589 O PRO A 43 9.687 6.305 0.002 1.00 0.00 O ATOM 590 CB PRO A 43 12.130 4.250 -0.273 1.00 0.00 C ATOM 591 CG PRO A 43 12.610 2.849 -0.432 1.00 0.00 C ATOM 592 CD PRO A 43 11.409 2.047 -0.842 1.00 0.00 C ATOM 0 HA PRO A 43 10.534 4.290 1.259 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.200 4.799 -1.212 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.731 4.791 0.458 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.396 2.788 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.032 2.472 0.500 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.293 2.019 -1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.478 1.014 -0.502 1.00 0.00 H new ATOM 600 N ARG A 44 9.225 4.837 -1.632 1.00 0.00 N ATOM 601 CA ARG A 44 8.391 5.774 -2.376 1.00 0.00 C ATOM 602 C ARG A 44 6.989 5.874 -1.772 1.00 0.00 C ATOM 603 O ARG A 44 6.251 6.810 -2.062 1.00 0.00 O ATOM 604 CB ARG A 44 8.318 5.381 -3.858 1.00 0.00 C ATOM 605 CG ARG A 44 7.264 4.335 -4.186 1.00 0.00 C ATOM 606 CD ARG A 44 7.401 3.842 -5.621 1.00 0.00 C ATOM 607 NE ARG A 44 8.486 2.870 -5.756 1.00 0.00 N ATOM 608 CZ ARG A 44 8.418 1.621 -5.290 1.00 0.00 C ATOM 609 NH1 ARG A 44 7.259 1.130 -4.864 1.00 0.00 N ATOM 610 NH2 ARG A 44 9.493 0.843 -5.297 1.00 0.00 N ATOM 0 H ARG A 44 9.313 3.915 -2.060 1.00 0.00 H new ATOM 0 HA ARG A 44 8.854 6.758 -2.304 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.119 6.276 -4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.293 5.005 -4.169 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.358 3.493 -3.500 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.270 4.758 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.463 3.388 -5.941 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.587 4.689 -6.281 1.00 0.00 H new ATOM 0 HE ARG A 44 9.340 3.162 -6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.419 1.708 -4.893 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.209 0.175 -4.508 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.378 1.199 -5.660 1.00 0.00 H new ATOM 0 HH22 ARG A 44 9.435 -0.111 -4.940 1.00 0.00 H new ATOM 623 N ILE A 45 6.621 4.912 -0.931 1.00 0.00 N ATOM 624 CA ILE A 45 5.308 4.928 -0.295 1.00 0.00 C ATOM 625 C ILE A 45 5.287 5.967 0.821 1.00 0.00 C ATOM 626 O ILE A 45 5.825 5.736 1.905 1.00 0.00 O ATOM 627 CB ILE A 45 4.937 3.547 0.287 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.905 2.483 -0.816 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.595 3.611 1.009 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.726 2.598 -1.756 1.00 0.00 C ATOM 0 H ILE A 45 7.208 4.118 -0.676 1.00 0.00 H new ATOM 0 HA ILE A 45 4.574 5.183 -1.060 1.00 0.00 H new ATOM 0 HB ILE A 45 5.703 3.266 1.010 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.825 2.550 -1.396 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.891 1.496 -0.353 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.351 2.628 1.412 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.654 4.333 1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.819 3.918 0.308 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.780 1.808 -2.505 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.799 2.500 -1.191 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.748 3.569 -2.250 1.00 0.00 H new ATOM 642 N ALA A 46 4.686 7.115 0.547 1.00 0.00 N ATOM 643 CA ALA A 46 4.624 8.183 1.531 1.00 0.00 C ATOM 644 C ALA A 46 3.342 8.129 2.349 1.00 0.00 C ATOM 645 O ALA A 46 3.356 8.385 3.553 1.00 0.00 O ATOM 646 CB ALA A 46 4.758 9.536 0.856 1.00 0.00 C ATOM 0 H ALA A 46 4.237 7.330 -0.343 1.00 0.00 H new ATOM 0 HA ALA A 46 5.459 8.041 2.217 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.709 10.324 1.608 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.714 9.590 0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.947 9.667 0.140 1.00 0.00 H new ATOM 652 N TYR A 47 2.227 7.818 1.698 1.00 0.00 N ATOM 653 CA TYR A 47 0.944 7.765 2.393 1.00 0.00 C ATOM 654 C TYR A 47 -0.055 6.891 1.651 1.00 0.00 C ATOM 655 O TYR A 47 0.159 6.536 0.495 1.00 0.00 O ATOM 656 CB TYR A 47 0.383 9.183 2.584 1.00 0.00 C ATOM 657 CG TYR A 47 0.502 10.078 1.366 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.229 9.827 0.211 1.00 0.00 C ATOM 659 CD2 TYR A 47 1.346 11.182 1.380 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.119 10.649 -0.894 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.460 12.007 0.279 1.00 0.00 C ATOM 662 CZ TYR A 47 0.728 11.736 -0.855 1.00 0.00 C ATOM 663 OH TYR A 47 0.843 12.552 -1.955 1.00 0.00 O ATOM 0 H TYR A 47 2.183 7.601 0.702 1.00 0.00 H new ATOM 0 HA TYR A 47 1.111 7.317 3.372 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.668 9.109 2.863 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.902 9.656 3.418 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.893 8.976 0.177 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.923 11.398 2.267 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.694 10.441 -1.784 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.120 12.861 0.307 1.00 0.00 H new ATOM 0 HH TYR A 47 1.479 13.272 -1.763 1.00 0.00 H new ATOM 673 N GLY A 48 -1.144 6.544 2.324 1.00 0.00 N ATOM 674 CA GLY A 48 -2.153 5.707 1.714 1.00 0.00 C ATOM 675 C GLY A 48 -3.555 6.085 2.138 1.00 0.00 C ATOM 676 O GLY A 48 -3.809 6.336 3.316 1.00 0.00 O ATOM 0 H GLY A 48 -1.345 6.829 3.283 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.073 5.780 0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.965 4.666 1.978 1.00 0.00 H new ATOM 680 N ILE A 49 -4.462 6.128 1.176 1.00 0.00 N ATOM 681 CA ILE A 49 -5.847 6.477 1.438 1.00 0.00 C ATOM 682 C ILE A 49 -6.712 5.221 1.509 1.00 0.00 C ATOM 683 O ILE A 49 -6.771 4.441 0.555 1.00 0.00 O ATOM 684 CB ILE A 49 -6.402 7.416 0.344 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.503 8.648 0.195 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.831 7.833 0.674 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.899 9.557 -0.949 1.00 0.00 C ATOM 0 H ILE A 49 -4.260 5.923 0.197 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.879 6.995 2.396 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.412 6.878 -0.604 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.526 9.217 1.124 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.474 8.320 0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.207 8.494 -0.107 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.464 6.947 0.735 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.846 8.356 1.630 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.217 10.407 -0.991 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.849 9.004 -1.887 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.916 9.916 -0.793 1.00 0.00 H new ATOM 699 N CYS A 50 -7.383 5.037 2.633 1.00 0.00 N ATOM 700 CA CYS A 50 -8.253 3.886 2.824 1.00 0.00 C ATOM 701 C CYS A 50 -9.709 4.289 2.619 1.00 0.00 C ATOM 702 O CYS A 50 -10.151 5.313 3.141 1.00 0.00 O ATOM 703 CB CYS A 50 -8.060 3.294 4.222 1.00 0.00 C ATOM 704 SG CYS A 50 -6.369 2.696 4.552 1.00 0.00 S ATOM 0 H CYS A 50 -7.343 5.672 3.431 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.990 3.126 2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.317 4.050 4.964 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.758 2.467 4.354 1.00 0.00 H new ATOM 709 N PRO A 51 -10.471 3.500 1.847 1.00 0.00 N ATOM 710 CA PRO A 51 -11.881 3.786 1.574 1.00 0.00 C ATOM 711 C PRO A 51 -12.766 3.590 2.803 1.00 0.00 C ATOM 712 O PRO A 51 -12.596 2.630 3.556 1.00 0.00 O ATOM 713 CB PRO A 51 -12.246 2.777 0.483 1.00 0.00 C ATOM 714 CG PRO A 51 -11.287 1.652 0.665 1.00 0.00 C ATOM 715 CD PRO A 51 -10.015 2.267 1.179 1.00 0.00 C ATOM 0 HA PRO A 51 -12.034 4.824 1.280 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.277 2.438 0.587 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.154 3.218 -0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.677 0.918 1.370 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -11.115 1.130 -0.277 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.500 1.602 1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.319 2.484 0.369 1.00 0.00 H new ATOM 723 N LEU A 52 -13.710 4.500 2.999 1.00 0.00 N ATOM 724 CA LEU A 52 -14.626 4.423 4.129 1.00 0.00 C ATOM 725 C LEU A 52 -16.070 4.452 3.641 1.00 0.00 C ATOM 726 O LEU A 52 -16.991 4.779 4.391 1.00 0.00 O ATOM 727 CB LEU A 52 -14.367 5.547 5.167 1.00 0.00 C ATOM 728 CG LEU A 52 -14.114 6.989 4.654 1.00 0.00 C ATOM 729 CD1 LEU A 52 -12.734 7.124 4.029 1.00 0.00 C ATOM 730 CD2 LEU A 52 -15.187 7.443 3.671 1.00 0.00 C ATOM 0 H LEU A 52 -13.862 5.303 2.388 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.446 3.476 4.637 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.225 5.581 5.839 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -13.505 5.253 5.765 1.00 0.00 H new ATOM 0 HG LEU A 52 -14.163 7.642 5.526 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -12.591 8.147 3.681 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -11.973 6.884 4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -12.648 6.438 3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -14.970 8.458 3.338 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -15.199 6.774 2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -16.161 7.423 4.160 1.00 0.00 H new ATOM 742 N ALA A 53 -16.243 4.093 2.376 1.00 0.00 N ATOM 743 CA ALA A 53 -17.543 4.053 1.730 1.00 0.00 C ATOM 744 C ALA A 53 -17.378 3.441 0.351 1.00 0.00 C ATOM 745 O ALA A 53 -18.397 3.156 -0.306 1.00 0.00 O ATOM 746 CB ALA A 53 -18.145 5.450 1.622 1.00 0.00 C ATOM 747 OXT ALA A 53 -16.209 3.254 -0.058 1.00 0.00 O ATOM 0 H ALA A 53 -15.474 3.819 1.765 1.00 0.00 H new ATOM 0 HA ALA A 53 -18.225 3.448 2.328 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -19.118 5.390 1.134 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -18.264 5.873 2.620 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -17.483 6.087 1.035 1.00 0.00 H new TER 753 ALA A 53