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 11 THR OG1 : rot 82:sc= 0.118 USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 1.06 USER MOD Set 2.1: A 6 ASN : amide:sc= 0.272 K(o=-1.1,f=-5.3!) USER MOD Set 2.2: A 40 ASN : amide:sc= -1.39 X(o=-1.1,f=-0.65) USER MOD Single : A 1 ASP N :NH3+ -107:sc= 0.117 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -112:sc= 0.165 USER MOD Single : A 12 LYS NZ :NH3+ -111:sc= 2.07 (180deg=-1.67) USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= 1.1 (180deg=0.294) USER MOD Single : A 18 SER OG : rot 119:sc= 1.27 USER MOD Single : A 22 THR OG1 : rot 131:sc= 1.14 USER MOD Single : A 29 SER OG : rot 80:sc= 1.27 USER MOD Single : A 33 ASN : amide:sc= -0.0327 K(o=-0.033,f=-1.7!) USER MOD Single : A 35 LYS NZ :NH3+ -168:sc= 1.11 (180deg=0.785) USER MOD Single : A 47 TYR OH : rot -102:sc= 0.554 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 5.417 13.615 6.177 1.00 0.00 N ATOM 2 CA ASP A 1 5.556 12.321 6.836 1.00 0.00 C ATOM 3 C ASP A 1 5.474 11.207 5.795 1.00 0.00 C ATOM 4 O ASP A 1 5.006 11.431 4.675 1.00 0.00 O ATOM 5 CB ASP A 1 4.468 12.135 7.899 1.00 0.00 C ATOM 6 CG ASP A 1 4.755 10.975 8.841 1.00 0.00 C ATOM 7 OD1 ASP A 1 5.880 10.424 8.788 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.864 10.628 9.644 1.00 0.00 O ATOM 0 H1 ASP A 1 6.339 14.095 6.157 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.078 13.474 5.204 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.734 14.199 6.700 1.00 0.00 H new ATOM 0 HA ASP A 1 6.526 12.280 7.332 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.373 13.053 8.479 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.510 11.968 7.406 1.00 0.00 H new ATOM 14 N ARG A 2 5.923 10.017 6.165 1.00 0.00 N ATOM 15 CA ARG A 2 5.892 8.870 5.272 1.00 0.00 C ATOM 16 C ARG A 2 5.494 7.628 6.054 1.00 0.00 C ATOM 17 O ARG A 2 6.157 7.259 7.023 1.00 0.00 O ATOM 18 CB ARG A 2 7.261 8.631 4.619 1.00 0.00 C ATOM 19 CG ARG A 2 7.928 9.881 4.065 1.00 0.00 C ATOM 20 CD ARG A 2 9.212 9.539 3.321 1.00 0.00 C ATOM 21 NE ARG A 2 8.951 9.067 1.960 1.00 0.00 N ATOM 22 CZ ARG A 2 8.663 9.873 0.935 1.00 0.00 C ATOM 23 NH1 ARG A 2 8.719 11.193 1.084 1.00 0.00 N ATOM 24 NH2 ARG A 2 8.348 9.359 -0.245 1.00 0.00 N ATOM 0 H ARG A 2 6.316 9.821 7.085 1.00 0.00 H new ATOM 0 HA ARG A 2 5.165 9.075 4.487 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.925 8.177 5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.142 7.910 3.810 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.241 10.395 3.392 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.150 10.569 4.881 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.853 10.419 3.282 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.756 8.772 3.872 1.00 0.00 H new ATOM 0 HE ARG A 2 8.992 8.063 1.784 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.983 11.594 1.984 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.498 11.805 0.298 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.325 8.347 -0.371 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.128 9.975 -1.027 1.00 0.00 H new ATOM 37 N ILE A 3 4.424 6.978 5.628 1.00 0.00 N ATOM 38 CA ILE A 3 3.964 5.774 6.296 1.00 0.00 C ATOM 39 C ILE A 3 4.831 4.589 5.890 1.00 0.00 C ATOM 40 O ILE A 3 5.184 4.430 4.722 1.00 0.00 O ATOM 41 CB ILE A 3 2.472 5.485 6.000 1.00 0.00 C ATOM 42 CG1 ILE A 3 2.038 4.154 6.621 1.00 0.00 C ATOM 43 CG2 ILE A 3 2.201 5.493 4.503 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.573 3.830 6.413 1.00 0.00 C ATOM 0 H ILE A 3 3.861 7.262 4.827 1.00 0.00 H new ATOM 0 HA ILE A 3 4.055 5.932 7.371 1.00 0.00 H new ATOM 0 HB ILE A 3 1.882 6.281 6.455 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.642 3.352 6.196 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.247 4.178 7.691 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.146 5.287 4.323 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.455 6.470 4.092 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.807 4.727 4.019 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.342 2.873 6.881 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.040 4.611 6.863 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.361 3.772 5.345 1.00 0.00 H new ATOM 56 N ALA A 4 5.192 3.775 6.864 1.00 0.00 N ATOM 57 CA ALA A 4 6.043 2.625 6.613 1.00 0.00 C ATOM 58 C ALA A 4 5.222 1.410 6.214 1.00 0.00 C ATOM 59 O ALA A 4 4.552 0.794 7.044 1.00 0.00 O ATOM 60 CB ALA A 4 6.887 2.315 7.841 1.00 0.00 C ATOM 0 H ALA A 4 4.909 3.888 7.838 1.00 0.00 H new ATOM 0 HA ALA A 4 6.705 2.870 5.782 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.520 1.451 7.639 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.513 3.175 8.079 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.234 2.096 8.686 1.00 0.00 H new ATOM 66 N THR A 5 5.282 1.086 4.930 1.00 0.00 N ATOM 67 CA THR A 5 4.563 -0.043 4.365 1.00 0.00 C ATOM 68 C THR A 5 4.850 -0.108 2.864 1.00 0.00 C ATOM 69 O THR A 5 5.740 0.591 2.374 1.00 0.00 O ATOM 70 CB THR A 5 3.037 0.070 4.629 1.00 0.00 C ATOM 71 OG1 THR A 5 2.357 -1.117 4.196 1.00 0.00 O ATOM 72 CG2 THR A 5 2.443 1.283 3.928 1.00 0.00 C ATOM 0 H THR A 5 5.836 1.604 4.248 1.00 0.00 H new ATOM 0 HA THR A 5 4.904 -0.960 4.845 1.00 0.00 H new ATOM 0 HB THR A 5 2.900 0.189 5.704 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.790 -0.906 3.425 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.374 1.334 4.132 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.926 2.188 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.603 1.197 2.853 1.00 0.00 H new ATOM 80 N ASN A 6 4.101 -0.924 2.142 1.00 0.00 N ATOM 81 CA ASN A 6 4.276 -1.051 0.701 1.00 0.00 C ATOM 82 C ASN A 6 3.023 -1.669 0.087 1.00 0.00 C ATOM 83 O ASN A 6 1.967 -1.653 0.708 1.00 0.00 O ATOM 84 CB ASN A 6 5.535 -1.875 0.377 1.00 0.00 C ATOM 85 CG ASN A 6 5.330 -3.379 0.422 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.784 -3.927 1.378 1.00 0.00 O ATOM 87 ND2 ASN A 6 5.779 -4.054 -0.624 1.00 0.00 N ATOM 0 H ASN A 6 3.363 -1.511 2.530 1.00 0.00 H new ATOM 0 HA ASN A 6 4.419 -0.062 0.265 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.890 -1.599 -0.616 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.321 -1.607 1.082 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.678 -5.068 -0.658 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.226 -3.560 -1.396 1.00 0.00 H new ATOM 94 N CYS A 7 3.128 -2.203 -1.122 1.00 0.00 N ATOM 95 CA CYS A 7 1.978 -2.809 -1.787 1.00 0.00 C ATOM 96 C CYS A 7 1.527 -4.080 -1.063 1.00 0.00 C ATOM 97 O CYS A 7 0.335 -4.283 -0.827 1.00 0.00 O ATOM 98 CB CYS A 7 2.326 -3.134 -3.242 1.00 0.00 C ATOM 99 SG CYS A 7 3.220 -1.798 -4.103 1.00 0.00 S ATOM 0 H CYS A 7 3.993 -2.230 -1.662 1.00 0.00 H new ATOM 0 HA CYS A 7 1.156 -2.093 -1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.933 -4.039 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.407 -3.352 -3.785 1.00 0.00 H new ATOM 104 N CYS A 8 2.493 -4.929 -0.716 1.00 0.00 N ATOM 105 CA CYS A 8 2.215 -6.190 -0.029 1.00 0.00 C ATOM 106 C CYS A 8 1.633 -5.960 1.365 1.00 0.00 C ATOM 107 O CYS A 8 0.588 -6.512 1.707 1.00 0.00 O ATOM 108 CB CYS A 8 3.496 -7.027 0.068 1.00 0.00 C ATOM 109 SG CYS A 8 3.320 -8.572 1.020 1.00 0.00 S ATOM 0 H CYS A 8 3.483 -4.765 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 8 1.470 -6.729 -0.614 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.832 -7.272 -0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.277 -6.420 0.525 1.00 0.00 H new ATOM 114 N ALA A 9 2.314 -5.147 2.165 1.00 0.00 N ATOM 115 CA ALA A 9 1.866 -4.852 3.523 1.00 0.00 C ATOM 116 C ALA A 9 0.698 -3.869 3.525 1.00 0.00 C ATOM 117 O ALA A 9 0.050 -3.656 4.551 1.00 0.00 O ATOM 118 CB ALA A 9 3.023 -4.306 4.348 1.00 0.00 C ATOM 0 H ALA A 9 3.180 -4.679 1.897 1.00 0.00 H new ATOM 0 HA ALA A 9 1.516 -5.781 3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.678 -4.089 5.359 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.822 -5.046 4.388 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.398 -3.391 3.888 1.00 0.00 H new ATOM 124 N GLY A 10 0.450 -3.263 2.372 1.00 0.00 N ATOM 125 CA GLY A 10 -0.621 -2.299 2.242 1.00 0.00 C ATOM 126 C GLY A 10 -1.990 -2.904 2.465 1.00 0.00 C ATOM 127 O GLY A 10 -2.283 -4.000 1.981 1.00 0.00 O ATOM 0 H GLY A 10 0.979 -3.426 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.465 -1.492 2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.584 -1.854 1.248 1.00 0.00 H new ATOM 131 N THR A 11 -2.829 -2.182 3.191 1.00 0.00 N ATOM 132 CA THR A 11 -4.178 -2.627 3.485 1.00 0.00 C ATOM 133 C THR A 11 -4.982 -2.792 2.198 1.00 0.00 C ATOM 134 O THR A 11 -5.015 -1.891 1.359 1.00 0.00 O ATOM 135 CB THR A 11 -4.886 -1.621 4.411 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.042 -1.331 5.534 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.220 -2.168 4.899 1.00 0.00 C ATOM 0 H THR A 11 -2.593 -1.274 3.591 1.00 0.00 H new ATOM 0 HA THR A 11 -4.114 -3.592 3.988 1.00 0.00 H new ATOM 0 HB THR A 11 -5.079 -0.709 3.846 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.377 -0.658 5.278 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.697 -1.436 5.551 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.866 -2.368 4.044 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.054 -3.092 5.452 1.00 0.00 H new ATOM 145 N LYS A 12 -5.615 -3.952 2.052 1.00 0.00 N ATOM 146 CA LYS A 12 -6.414 -4.261 0.870 1.00 0.00 C ATOM 147 C LYS A 12 -7.448 -3.170 0.615 1.00 0.00 C ATOM 148 O LYS A 12 -8.175 -2.769 1.522 1.00 0.00 O ATOM 149 CB LYS A 12 -7.118 -5.608 1.055 1.00 0.00 C ATOM 150 CG LYS A 12 -7.734 -6.163 -0.220 1.00 0.00 C ATOM 151 CD LYS A 12 -8.485 -7.461 0.046 1.00 0.00 C ATOM 152 CE LYS A 12 -8.774 -8.220 -1.241 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.529 -8.741 -1.867 1.00 0.00 N ATOM 0 H LYS A 12 -5.589 -4.700 2.745 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.748 -4.315 0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.401 -6.331 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.900 -5.498 1.806 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.416 -5.427 -0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.951 -6.338 -0.958 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.898 -8.090 0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -9.423 -7.241 0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.449 -9.049 -1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.286 -7.563 -1.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.343 -8.226 -2.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.730 -8.608 -1.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.642 -9.754 -2.074 1.00 0.00 H new ATOM 166 N GLY A 13 -7.501 -2.689 -0.620 1.00 0.00 N ATOM 167 CA GLY A 13 -8.444 -1.644 -0.967 1.00 0.00 C ATOM 168 C GLY A 13 -7.853 -0.255 -0.826 1.00 0.00 C ATOM 169 O GLY A 13 -8.131 0.631 -1.633 1.00 0.00 O ATOM 0 H GLY A 13 -6.908 -3.004 -1.388 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.780 -1.789 -1.994 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.324 -1.727 -0.329 1.00 0.00 H new ATOM 173 N CYS A 14 -7.038 -0.063 0.202 1.00 0.00 N ATOM 174 CA CYS A 14 -6.409 1.227 0.444 1.00 0.00 C ATOM 175 C CYS A 14 -5.352 1.499 -0.622 1.00 0.00 C ATOM 176 O CYS A 14 -4.464 0.682 -0.850 1.00 0.00 O ATOM 177 CB CYS A 14 -5.784 1.259 1.839 1.00 0.00 C ATOM 178 SG CYS A 14 -5.306 2.921 2.404 1.00 0.00 S ATOM 0 H CYS A 14 -6.797 -0.784 0.882 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.169 2.007 0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.491 0.835 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.902 0.618 1.845 1.00 0.00 H new ATOM 183 N LYS A 15 -5.466 2.639 -1.280 1.00 0.00 N ATOM 184 CA LYS A 15 -4.533 3.013 -2.334 1.00 0.00 C ATOM 185 C LYS A 15 -3.422 3.886 -1.769 1.00 0.00 C ATOM 186 O LYS A 15 -3.679 4.983 -1.285 1.00 0.00 O ATOM 187 CB LYS A 15 -5.287 3.770 -3.432 1.00 0.00 C ATOM 188 CG LYS A 15 -6.586 3.097 -3.848 1.00 0.00 C ATOM 189 CD LYS A 15 -6.441 2.283 -5.117 1.00 0.00 C ATOM 190 CE LYS A 15 -6.874 3.075 -6.334 1.00 0.00 C ATOM 191 NZ LYS A 15 -6.814 2.255 -7.567 1.00 0.00 N ATOM 0 H LYS A 15 -6.199 3.326 -1.104 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.086 2.112 -2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.505 4.779 -3.083 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.641 3.867 -4.305 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.929 2.448 -3.042 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.354 3.857 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.403 1.971 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.040 1.376 -5.039 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.890 3.441 -6.188 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.234 3.950 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.900 2.873 -8.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.906 1.749 -7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.594 1.567 -7.565 1.00 0.00 H new ATOM 204 N TYR A 16 -2.190 3.408 -1.827 1.00 0.00 N ATOM 205 CA TYR A 16 -1.070 4.175 -1.307 1.00 0.00 C ATOM 206 C TYR A 16 -0.419 5.002 -2.409 1.00 0.00 C ATOM 207 O TYR A 16 -0.186 4.516 -3.522 1.00 0.00 O ATOM 208 CB TYR A 16 -0.044 3.262 -0.631 1.00 0.00 C ATOM 209 CG TYR A 16 -0.602 2.506 0.556 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.456 1.425 0.381 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.284 2.883 1.856 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.974 0.741 1.462 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.799 2.202 2.943 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.644 1.131 2.740 1.00 0.00 C ATOM 215 OH TYR A 16 -2.157 0.447 3.819 1.00 0.00 O ATOM 0 H TYR A 16 -1.941 2.502 -2.224 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.456 4.861 -0.553 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.333 2.548 -1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.805 3.862 -0.304 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.720 1.114 -0.619 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.376 3.722 2.019 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.636 -0.098 1.306 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.541 2.507 3.946 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.825 0.849 4.649 1.00 0.00 H new ATOM 225 N PHE A 17 -0.148 6.260 -2.092 1.00 0.00 N ATOM 226 CA PHE A 17 0.459 7.186 -3.036 1.00 0.00 C ATOM 227 C PHE A 17 1.743 7.772 -2.460 1.00 0.00 C ATOM 228 O PHE A 17 1.971 7.746 -1.237 1.00 0.00 O ATOM 229 CB PHE A 17 -0.482 8.357 -3.365 1.00 0.00 C ATOM 230 CG PHE A 17 -1.792 8.003 -4.028 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.673 7.102 -3.453 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.148 8.605 -5.224 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.878 6.803 -4.060 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.350 8.307 -5.837 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.218 7.408 -5.254 1.00 0.00 C ATOM 0 H PHE A 17 -0.342 6.666 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 17 0.667 6.618 -3.943 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.701 8.889 -2.439 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.052 9.052 -4.013 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.415 6.627 -2.518 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.477 9.316 -5.683 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.554 6.096 -3.601 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.610 8.778 -6.773 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.160 7.178 -5.729 1.00 0.00 H new ATOM 245 N SER A 18 2.559 8.329 -3.337 1.00 0.00 N ATOM 246 CA SER A 18 3.794 8.962 -2.930 1.00 0.00 C ATOM 247 C SER A 18 3.550 10.418 -2.571 1.00 0.00 C ATOM 248 O SER A 18 2.550 11.018 -2.976 1.00 0.00 O ATOM 249 CB SER A 18 4.859 8.844 -4.020 1.00 0.00 C ATOM 250 OG SER A 18 4.275 8.769 -5.304 1.00 0.00 O ATOM 0 H SER A 18 2.384 8.354 -4.342 1.00 0.00 H new ATOM 0 HA SER A 18 4.165 8.445 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.528 9.703 -3.972 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.467 7.957 -3.843 1.00 0.00 H new ATOM 0 HG SER A 18 4.568 9.534 -5.842 1.00 0.00 H new ATOM 256 N ASP A 19 4.471 10.964 -1.805 1.00 0.00 N ATOM 257 CA ASP A 19 4.416 12.349 -1.350 1.00 0.00 C ATOM 258 C ASP A 19 4.392 13.323 -2.515 1.00 0.00 C ATOM 259 O ASP A 19 3.851 14.422 -2.402 1.00 0.00 O ATOM 260 CB ASP A 19 5.603 12.643 -0.436 1.00 0.00 C ATOM 261 CG ASP A 19 6.951 12.318 -1.057 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.099 11.218 -1.637 1.00 0.00 O ATOM 263 OD2 ASP A 19 7.890 13.118 -0.891 1.00 0.00 O ATOM 0 H ASP A 19 5.292 10.457 -1.473 1.00 0.00 H new ATOM 0 HA ASP A 19 3.489 12.483 -0.793 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.585 13.698 -0.161 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.491 12.071 0.485 1.00 0.00 H new ATOM 268 N ASP A 20 4.970 12.908 -3.630 1.00 0.00 N ATOM 269 CA ASP A 20 5.002 13.749 -4.828 1.00 0.00 C ATOM 270 C ASP A 20 3.588 13.964 -5.385 1.00 0.00 C ATOM 271 O ASP A 20 3.310 14.978 -6.027 1.00 0.00 O ATOM 272 CB ASP A 20 5.921 13.161 -5.914 1.00 0.00 C ATOM 273 CG ASP A 20 5.421 11.853 -6.509 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.529 11.217 -5.915 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.935 11.446 -7.569 1.00 0.00 O ATOM 0 H ASP A 20 5.423 12.000 -3.737 1.00 0.00 H new ATOM 0 HA ASP A 20 5.411 14.715 -4.532 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.034 13.892 -6.714 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.911 12.999 -5.488 1.00 0.00 H new ATOM 280 N GLY A 21 2.704 13.002 -5.134 1.00 0.00 N ATOM 281 CA GLY A 21 1.340 13.094 -5.612 1.00 0.00 C ATOM 282 C GLY A 21 1.003 11.998 -6.604 1.00 0.00 C ATOM 283 O GLY A 21 -0.119 11.923 -7.107 1.00 0.00 O ATOM 0 H GLY A 21 2.913 12.156 -4.604 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.656 13.037 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.187 14.066 -6.081 1.00 0.00 H new ATOM 287 N THR A 22 1.979 11.150 -6.892 1.00 0.00 N ATOM 288 CA THR A 22 1.797 10.060 -7.837 1.00 0.00 C ATOM 289 C THR A 22 1.271 8.801 -7.138 1.00 0.00 C ATOM 290 O THR A 22 1.606 8.525 -5.986 1.00 0.00 O ATOM 291 CB THR A 22 3.126 9.735 -8.553 1.00 0.00 C ATOM 292 OG1 THR A 22 3.728 10.943 -9.034 1.00 0.00 O ATOM 293 CG2 THR A 22 2.907 8.785 -9.721 1.00 0.00 C ATOM 0 H THR A 22 2.911 11.197 -6.481 1.00 0.00 H new ATOM 0 HA THR A 22 1.061 10.383 -8.573 1.00 0.00 H new ATOM 0 HB THR A 22 3.785 9.251 -7.832 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.670 10.969 -8.764 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.862 8.576 -10.204 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.473 7.854 -9.356 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.229 9.244 -10.441 1.00 0.00 H new ATOM 301 N PHE A 23 0.448 8.037 -7.846 1.00 0.00 N ATOM 302 CA PHE A 23 -0.107 6.805 -7.305 1.00 0.00 C ATOM 303 C PHE A 23 0.957 5.715 -7.310 1.00 0.00 C ATOM 304 O PHE A 23 1.570 5.448 -8.342 1.00 0.00 O ATOM 305 CB PHE A 23 -1.321 6.364 -8.131 1.00 0.00 C ATOM 306 CG PHE A 23 -1.895 5.032 -7.721 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.203 4.768 -6.397 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.132 4.049 -8.669 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.731 3.548 -6.023 1.00 0.00 C ATOM 310 CE2 PHE A 23 -2.660 2.827 -8.302 1.00 0.00 C ATOM 311 CZ PHE A 23 -2.962 2.577 -6.978 1.00 0.00 C ATOM 0 H PHE A 23 0.150 8.251 -8.798 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.430 6.981 -6.279 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.098 7.123 -8.048 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.034 6.316 -9.181 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.028 5.526 -5.648 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.901 4.241 -9.706 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.963 3.353 -4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.837 2.068 -9.050 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.378 1.623 -6.689 1.00 0.00 H new ATOM 321 N VAL A 24 1.178 5.093 -6.162 1.00 0.00 N ATOM 322 CA VAL A 24 2.175 4.042 -6.064 1.00 0.00 C ATOM 323 C VAL A 24 1.550 2.664 -6.266 1.00 0.00 C ATOM 324 O VAL A 24 1.877 1.967 -7.226 1.00 0.00 O ATOM 325 CB VAL A 24 2.914 4.090 -4.710 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.903 2.938 -4.595 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.630 5.416 -4.545 1.00 0.00 C ATOM 0 H VAL A 24 0.684 5.296 -5.293 1.00 0.00 H new ATOM 0 HA VAL A 24 2.900 4.215 -6.859 1.00 0.00 H new ATOM 0 HB VAL A 24 2.176 3.990 -3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.413 2.991 -3.633 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.369 1.991 -4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.636 3.006 -5.399 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.146 5.434 -3.585 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.355 5.541 -5.349 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.904 6.228 -4.582 1.00 0.00 H new ATOM 337 N CYS A 25 0.648 2.277 -5.366 1.00 0.00 N ATOM 338 CA CYS A 25 -0.011 0.977 -5.459 1.00 0.00 C ATOM 339 C CYS A 25 -1.035 0.796 -4.347 1.00 0.00 C ATOM 340 O CYS A 25 -0.879 1.323 -3.244 1.00 0.00 O ATOM 341 CB CYS A 25 1.014 -0.161 -5.395 1.00 0.00 C ATOM 342 SG CYS A 25 2.022 -0.174 -3.876 1.00 0.00 S ATOM 0 H CYS A 25 0.358 2.842 -4.568 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.525 0.944 -6.420 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.489 -1.113 -5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.677 -0.087 -6.257 1.00 0.00 H new ATOM 347 N GLU A 26 -2.074 0.039 -4.647 1.00 0.00 N ATOM 348 CA GLU A 26 -3.125 -0.254 -3.694 1.00 0.00 C ATOM 349 C GLU A 26 -2.780 -1.523 -2.920 1.00 0.00 C ATOM 350 O GLU A 26 -2.097 -2.401 -3.447 1.00 0.00 O ATOM 351 CB GLU A 26 -4.462 -0.391 -4.421 1.00 0.00 C ATOM 352 CG GLU A 26 -4.344 -0.945 -5.831 1.00 0.00 C ATOM 353 CD GLU A 26 -5.515 -0.538 -6.697 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.665 -0.813 -6.320 1.00 0.00 O ATOM 355 OE2 GLU A 26 -5.287 0.109 -7.740 1.00 0.00 O ATOM 0 H GLU A 26 -2.212 -0.391 -5.562 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.212 0.565 -2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.115 -1.041 -3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.942 0.587 -4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.418 -0.591 -6.284 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.284 -2.033 -5.790 1.00 0.00 H new ATOM 362 N GLY A 27 -3.225 -1.598 -1.670 1.00 0.00 N ATOM 363 CA GLY A 27 -2.933 -2.752 -0.837 1.00 0.00 C ATOM 364 C GLY A 27 -3.390 -4.056 -1.456 1.00 0.00 C ATOM 365 O GLY A 27 -4.574 -4.229 -1.764 1.00 0.00 O ATOM 0 H GLY A 27 -3.786 -0.877 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.860 -2.799 -0.654 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.417 -2.626 0.132 1.00 0.00 H new ATOM 369 N GLU A 28 -2.446 -4.969 -1.647 1.00 0.00 N ATOM 370 CA GLU A 28 -2.737 -6.261 -2.251 1.00 0.00 C ATOM 371 C GLU A 28 -2.998 -7.334 -1.196 1.00 0.00 C ATOM 372 O GLU A 28 -3.055 -8.519 -1.525 1.00 0.00 O ATOM 373 CB GLU A 28 -1.572 -6.692 -3.145 1.00 0.00 C ATOM 374 CG GLU A 28 -0.306 -7.014 -2.369 1.00 0.00 C ATOM 375 CD GLU A 28 0.849 -7.411 -3.261 1.00 0.00 C ATOM 376 OE1 GLU A 28 1.373 -6.541 -3.981 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.228 -8.603 -3.241 1.00 0.00 O ATOM 0 H GLU A 28 -1.468 -4.836 -1.390 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.642 -6.150 -2.848 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.870 -7.568 -3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.359 -5.898 -3.861 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.019 -6.145 -1.777 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.512 -7.823 -1.668 1.00 0.00 H new ATOM 384 N SER A 29 -3.157 -6.922 0.063 1.00 0.00 N ATOM 385 CA SER A 29 -3.413 -7.862 1.155 1.00 0.00 C ATOM 386 C SER A 29 -4.568 -8.799 0.808 1.00 0.00 C ATOM 387 O SER A 29 -5.578 -8.371 0.241 1.00 0.00 O ATOM 388 CB SER A 29 -3.726 -7.110 2.451 1.00 0.00 C ATOM 389 OG SER A 29 -2.578 -6.455 2.959 1.00 0.00 O ATOM 0 H SER A 29 -3.113 -5.945 0.351 1.00 0.00 H new ATOM 0 HA SER A 29 -2.512 -8.458 1.300 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.513 -6.378 2.268 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.107 -7.809 3.196 1.00 0.00 H new ATOM 0 HG SER A 29 -2.432 -5.621 2.466 1.00 0.00 H new ATOM 395 N ASP A 30 -4.413 -10.076 1.130 1.00 0.00 N ATOM 396 CA ASP A 30 -5.442 -11.066 0.833 1.00 0.00 C ATOM 397 C ASP A 30 -5.164 -12.359 1.595 1.00 0.00 C ATOM 398 O ASP A 30 -4.031 -12.838 1.612 1.00 0.00 O ATOM 399 CB ASP A 30 -5.479 -11.345 -0.674 1.00 0.00 C ATOM 400 CG ASP A 30 -6.778 -11.983 -1.120 1.00 0.00 C ATOM 401 OD1 ASP A 30 -7.059 -13.121 -0.708 1.00 0.00 O ATOM 402 OD2 ASP A 30 -7.526 -11.326 -1.877 1.00 0.00 O ATOM 0 H ASP A 30 -3.587 -10.451 1.596 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.409 -10.674 1.147 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.334 -10.410 -1.216 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.648 -11.999 -0.938 1.00 0.00 H new ATOM 407 N PRO A 31 -6.191 -12.934 2.244 1.00 0.00 N ATOM 408 CA PRO A 31 -6.051 -14.175 3.018 1.00 0.00 C ATOM 409 C PRO A 31 -5.800 -15.404 2.142 1.00 0.00 C ATOM 410 O PRO A 31 -5.561 -16.497 2.658 1.00 0.00 O ATOM 411 CB PRO A 31 -7.395 -14.300 3.741 1.00 0.00 C ATOM 412 CG PRO A 31 -8.355 -13.542 2.894 1.00 0.00 C ATOM 413 CD PRO A 31 -7.571 -12.412 2.285 1.00 0.00 C ATOM 0 HA PRO A 31 -5.190 -14.132 3.685 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.694 -15.343 3.841 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.343 -13.885 4.748 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.782 -14.181 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.186 -13.164 3.490 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -7.935 -12.162 1.289 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.640 -11.506 2.887 1.00 0.00 H new ATOM 421 N ARG A 32 -5.863 -15.218 0.825 1.00 0.00 N ATOM 422 CA ARG A 32 -5.648 -16.303 -0.128 1.00 0.00 C ATOM 423 C ARG A 32 -4.264 -16.926 0.065 1.00 0.00 C ATOM 424 O ARG A 32 -4.085 -18.132 -0.119 1.00 0.00 O ATOM 425 CB ARG A 32 -5.815 -15.779 -1.562 1.00 0.00 C ATOM 426 CG ARG A 32 -5.912 -16.865 -2.628 1.00 0.00 C ATOM 427 CD ARG A 32 -4.540 -17.335 -3.093 1.00 0.00 C ATOM 428 NE ARG A 32 -4.626 -18.406 -4.092 1.00 0.00 N ATOM 429 CZ ARG A 32 -5.085 -18.244 -5.338 1.00 0.00 C ATOM 430 NH1 ARG A 32 -5.474 -17.044 -5.760 1.00 0.00 N ATOM 431 NH2 ARG A 32 -5.145 -19.286 -6.163 1.00 0.00 N ATOM 0 H ARG A 32 -6.063 -14.317 0.391 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.392 -17.080 0.050 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.713 -15.163 -1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.971 -15.131 -1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -6.470 -17.713 -2.231 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.473 -16.485 -3.482 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.993 -16.491 -3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.969 -17.688 -2.234 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.315 -19.338 -3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.423 -16.241 -5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.823 -16.926 -6.711 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.841 -20.206 -5.845 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.495 -19.165 -7.113 1.00 0.00 H new ATOM 444 N ASN A 33 -3.293 -16.105 0.447 1.00 0.00 N ATOM 445 CA ASN A 33 -1.939 -16.583 0.678 1.00 0.00 C ATOM 446 C ASN A 33 -1.248 -15.704 1.716 1.00 0.00 C ATOM 447 O ASN A 33 -1.514 -14.506 1.797 1.00 0.00 O ATOM 448 CB ASN A 33 -1.123 -16.622 -0.625 1.00 0.00 C ATOM 449 CG ASN A 33 -0.514 -15.282 -1.008 1.00 0.00 C ATOM 450 OD1 ASN A 33 -1.216 -14.335 -1.360 1.00 0.00 O ATOM 451 ND2 ASN A 33 0.809 -15.201 -0.944 1.00 0.00 N ATOM 0 H ASN A 33 -3.420 -15.105 0.603 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.000 -17.604 1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.325 -17.357 -0.521 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.767 -16.963 -1.436 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.279 -14.330 -1.192 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.356 -16.009 -0.647 1.00 0.00 H new ATOM 458 N PRO A 34 -0.369 -16.294 2.541 1.00 0.00 N ATOM 459 CA PRO A 34 0.347 -15.567 3.596 1.00 0.00 C ATOM 460 C PRO A 34 1.305 -14.504 3.052 1.00 0.00 C ATOM 461 O PRO A 34 2.501 -14.754 2.890 1.00 0.00 O ATOM 462 CB PRO A 34 1.126 -16.665 4.329 1.00 0.00 C ATOM 463 CG PRO A 34 1.232 -17.785 3.352 1.00 0.00 C ATOM 464 CD PRO A 34 -0.021 -17.725 2.526 1.00 0.00 C ATOM 0 HA PRO A 34 -0.344 -15.014 4.233 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.112 -16.313 4.633 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.607 -16.979 5.234 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.118 -17.676 2.727 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.318 -18.744 3.863 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.148 -18.087 1.512 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.815 -18.337 2.955 1.00 0.00 H new ATOM 472 N LYS A 35 0.772 -13.318 2.783 1.00 0.00 N ATOM 473 CA LYS A 35 1.570 -12.206 2.272 1.00 0.00 C ATOM 474 C LYS A 35 2.335 -11.526 3.401 1.00 0.00 C ATOM 475 O LYS A 35 2.150 -10.340 3.669 1.00 0.00 O ATOM 476 CB LYS A 35 0.683 -11.180 1.562 1.00 0.00 C ATOM 477 CG LYS A 35 0.201 -11.618 0.191 1.00 0.00 C ATOM 478 CD LYS A 35 -0.669 -10.549 -0.448 1.00 0.00 C ATOM 479 CE LYS A 35 -1.045 -10.908 -1.877 1.00 0.00 C ATOM 480 NZ LYS A 35 0.133 -10.881 -2.786 1.00 0.00 N ATOM 0 H LYS A 35 -0.216 -13.099 2.911 1.00 0.00 H new ATOM 0 HA LYS A 35 2.283 -12.612 1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.183 -10.969 2.189 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.237 -10.247 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.058 -11.826 -0.450 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.364 -12.546 0.280 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.575 -10.416 0.144 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.140 -9.596 -0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.495 -11.901 -1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.799 -10.210 -2.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.189 -10.929 -3.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.666 -10.000 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.747 -11.695 -2.582 1.00 0.00 H new ATOM 493 N ALA A 36 3.191 -12.282 4.064 1.00 0.00 N ATOM 494 CA ALA A 36 3.978 -11.742 5.156 1.00 0.00 C ATOM 495 C ALA A 36 5.132 -10.911 4.618 1.00 0.00 C ATOM 496 O ALA A 36 6.115 -11.445 4.109 1.00 0.00 O ATOM 497 CB ALA A 36 4.494 -12.856 6.050 1.00 0.00 C ATOM 0 H ALA A 36 3.358 -13.268 3.866 1.00 0.00 H new ATOM 0 HA ALA A 36 3.336 -11.096 5.754 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.082 -12.428 6.862 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.652 -13.410 6.464 1.00 0.00 H new ATOM 0 HB3 ALA A 36 5.120 -13.531 5.466 1.00 0.00 H new ATOM 503 N CYS A 37 5.005 -9.602 4.738 1.00 0.00 N ATOM 504 CA CYS A 37 6.033 -8.685 4.263 1.00 0.00 C ATOM 505 C CYS A 37 6.419 -7.670 5.346 1.00 0.00 C ATOM 506 O CYS A 37 6.301 -6.465 5.139 1.00 0.00 O ATOM 507 CB CYS A 37 5.544 -7.951 3.007 1.00 0.00 C ATOM 508 SG CYS A 37 5.220 -9.035 1.574 1.00 0.00 S ATOM 0 H CYS A 37 4.197 -9.145 5.162 1.00 0.00 H new ATOM 0 HA CYS A 37 6.919 -9.271 4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.630 -7.410 3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.289 -7.208 2.723 1.00 0.00 H new ATOM 513 N PRO A 38 6.889 -8.134 6.526 1.00 0.00 N ATOM 514 CA PRO A 38 7.282 -7.241 7.619 1.00 0.00 C ATOM 515 C PRO A 38 8.586 -6.515 7.323 1.00 0.00 C ATOM 516 O PRO A 38 8.789 -5.373 7.723 1.00 0.00 O ATOM 517 CB PRO A 38 7.453 -8.178 8.827 1.00 0.00 C ATOM 518 CG PRO A 38 6.937 -9.510 8.386 1.00 0.00 C ATOM 519 CD PRO A 38 7.081 -9.541 6.894 1.00 0.00 C ATOM 0 HA PRO A 38 6.542 -6.457 7.783 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.499 -8.243 9.126 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.897 -7.809 9.689 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.502 -10.319 8.849 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.895 -9.641 8.679 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.060 -9.910 6.589 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.337 -10.187 6.428 1.00 0.00 H new ATOM 527 N ARG A 39 9.460 -7.194 6.609 1.00 0.00 N ATOM 528 CA ARG A 39 10.751 -6.635 6.234 1.00 0.00 C ATOM 529 C ARG A 39 10.703 -6.099 4.810 1.00 0.00 C ATOM 530 O ARG A 39 11.599 -6.358 4.009 1.00 0.00 O ATOM 531 CB ARG A 39 11.856 -7.686 6.364 1.00 0.00 C ATOM 532 CG ARG A 39 12.097 -8.154 7.789 1.00 0.00 C ATOM 533 CD ARG A 39 13.306 -9.075 7.872 1.00 0.00 C ATOM 534 NE ARG A 39 13.562 -9.540 9.238 1.00 0.00 N ATOM 535 CZ ARG A 39 12.822 -10.450 9.879 1.00 0.00 C ATOM 536 NH1 ARG A 39 11.804 -11.046 9.262 1.00 0.00 N ATOM 537 NH2 ARG A 39 13.113 -10.778 11.134 1.00 0.00 N ATOM 0 H ARG A 39 9.301 -8.143 6.272 1.00 0.00 H new ATOM 0 HA ARG A 39 10.976 -5.812 6.913 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.599 -8.548 5.748 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.783 -7.275 5.965 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.250 -7.291 8.437 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.214 -8.676 8.157 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.149 -9.936 7.222 1.00 0.00 H new ATOM 0 HD3 ARG A 39 14.185 -8.550 7.499 1.00 0.00 H new ATOM 0 HE ARG A 39 14.360 -9.142 9.734 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.585 -10.809 8.294 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.243 -11.740 9.757 1.00 0.00 H new ATOM 0 HH21 ARG A 39 13.901 -10.335 11.607 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.549 -11.472 11.624 1.00 0.00 H new ATOM 550 N ASN A 40 9.650 -5.361 4.502 1.00 0.00 N ATOM 551 CA ASN A 40 9.480 -4.796 3.174 1.00 0.00 C ATOM 552 C ASN A 40 8.693 -3.496 3.260 1.00 0.00 C ATOM 553 O ASN A 40 7.560 -3.477 3.738 1.00 0.00 O ATOM 554 CB ASN A 40 8.748 -5.794 2.268 1.00 0.00 C ATOM 555 CG ASN A 40 8.685 -5.365 0.807 1.00 0.00 C ATOM 556 OD1 ASN A 40 7.901 -5.909 0.031 1.00 0.00 O ATOM 557 ND2 ASN A 40 9.525 -4.418 0.409 1.00 0.00 N ATOM 0 H ASN A 40 8.899 -5.139 5.155 1.00 0.00 H new ATOM 0 HA ASN A 40 10.462 -4.588 2.749 1.00 0.00 H new ATOM 0 HB2 ASN A 40 9.246 -6.762 2.332 1.00 0.00 H new ATOM 0 HB3 ASN A 40 7.733 -5.932 2.641 1.00 0.00 H new ATOM 0 HD21 ASN A 40 9.533 -4.121 -0.567 1.00 0.00 H new ATOM 0 HD22 ASN A 40 10.162 -3.987 1.079 1.00 0.00 H new ATOM 564 N ALA A 41 9.299 -2.418 2.791 1.00 0.00 N ATOM 565 CA ALA A 41 8.663 -1.114 2.806 1.00 0.00 C ATOM 566 C ALA A 41 9.160 -0.285 1.636 1.00 0.00 C ATOM 567 O ALA A 41 10.367 -0.159 1.423 1.00 0.00 O ATOM 568 CB ALA A 41 8.936 -0.399 4.123 1.00 0.00 C ATOM 0 H ALA A 41 10.238 -2.422 2.393 1.00 0.00 H new ATOM 0 HA ALA A 41 7.585 -1.247 2.711 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.451 0.577 4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.542 -0.993 4.948 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.011 -0.269 4.250 1.00 0.00 H new ATOM 574 N ASP A 42 8.230 0.266 0.880 1.00 0.00 N ATOM 575 CA ASP A 42 8.563 1.084 -0.275 1.00 0.00 C ATOM 576 C ASP A 42 8.764 2.533 0.127 1.00 0.00 C ATOM 577 O ASP A 42 7.879 3.143 0.723 1.00 0.00 O ATOM 578 CB ASP A 42 7.457 1.001 -1.332 1.00 0.00 C ATOM 579 CG ASP A 42 7.685 -0.097 -2.346 1.00 0.00 C ATOM 580 OD1 ASP A 42 8.581 0.070 -3.200 1.00 0.00 O ATOM 581 OD2 ASP A 42 6.965 -1.116 -2.302 1.00 0.00 O ATOM 0 H ASP A 42 7.229 0.162 1.045 1.00 0.00 H new ATOM 0 HA ASP A 42 9.493 0.700 -0.695 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.501 0.836 -0.836 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.386 1.957 -1.851 1.00 0.00 H new ATOM 586 N PRO A 43 9.922 3.121 -0.219 1.00 0.00 N ATOM 587 CA PRO A 43 10.210 4.522 0.092 1.00 0.00 C ATOM 588 C PRO A 43 9.247 5.449 -0.640 1.00 0.00 C ATOM 589 O PRO A 43 9.065 6.612 -0.271 1.00 0.00 O ATOM 590 CB PRO A 43 11.647 4.723 -0.401 1.00 0.00 C ATOM 591 CG PRO A 43 11.869 3.639 -1.400 1.00 0.00 C ATOM 592 CD PRO A 43 11.023 2.478 -0.956 1.00 0.00 C ATOM 0 HA PRO A 43 10.096 4.749 1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.775 5.707 -0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.359 4.654 0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.585 3.967 -2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.922 3.359 -1.443 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.656 1.901 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.584 1.791 -0.322 1.00 0.00 H new ATOM 600 N ARG A 44 8.621 4.901 -1.679 1.00 0.00 N ATOM 601 CA ARG A 44 7.653 5.627 -2.479 1.00 0.00 C ATOM 602 C ARG A 44 6.383 5.880 -1.675 1.00 0.00 C ATOM 603 O ARG A 44 5.729 6.902 -1.840 1.00 0.00 O ATOM 604 CB ARG A 44 7.299 4.846 -3.753 1.00 0.00 C ATOM 605 CG ARG A 44 8.406 4.800 -4.799 1.00 0.00 C ATOM 606 CD ARG A 44 9.366 3.632 -4.586 1.00 0.00 C ATOM 607 NE ARG A 44 8.713 2.320 -4.689 1.00 0.00 N ATOM 608 CZ ARG A 44 8.072 1.855 -5.768 1.00 0.00 C ATOM 609 NH1 ARG A 44 7.975 2.588 -6.877 1.00 0.00 N ATOM 610 NH2 ARG A 44 7.543 0.637 -5.731 1.00 0.00 N ATOM 0 H ARG A 44 8.775 3.940 -1.985 1.00 0.00 H new ATOM 0 HA ARG A 44 8.101 6.580 -2.761 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.037 3.825 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.412 5.292 -4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.961 4.723 -5.791 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.965 5.735 -4.772 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.168 3.690 -5.322 1.00 0.00 H new ATOM 0 HD3 ARG A 44 9.828 3.724 -3.603 1.00 0.00 H new ATOM 0 HE ARG A 44 8.751 1.713 -3.870 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.393 3.518 -6.912 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.483 2.219 -7.691 1.00 0.00 H new ATOM 0 HH21 ARG A 44 7.628 0.069 -4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.052 0.269 -6.546 1.00 0.00 H new ATOM 623 N ILE A 45 6.038 4.931 -0.816 1.00 0.00 N ATOM 624 CA ILE A 45 4.838 5.038 0.001 1.00 0.00 C ATOM 625 C ILE A 45 4.950 6.170 1.017 1.00 0.00 C ATOM 626 O ILE A 45 5.680 6.061 2.000 1.00 0.00 O ATOM 627 CB ILE A 45 4.556 3.725 0.766 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.514 2.529 -0.190 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.249 3.830 1.539 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.401 2.597 -1.211 1.00 0.00 C ATOM 0 H ILE A 45 6.574 4.076 -0.667 1.00 0.00 H new ATOM 0 HA ILE A 45 4.018 5.245 -0.687 1.00 0.00 H new ATOM 0 HB ILE A 45 5.370 3.566 1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.468 2.460 -0.712 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.403 1.615 0.393 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.066 2.897 2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.314 4.650 2.254 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.430 4.018 0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.439 1.715 -1.850 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.439 2.633 -0.699 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.521 3.492 -1.821 1.00 0.00 H new ATOM 642 N ALA A 46 4.214 7.247 0.788 1.00 0.00 N ATOM 643 CA ALA A 46 4.227 8.365 1.709 1.00 0.00 C ATOM 644 C ALA A 46 2.940 8.385 2.515 1.00 0.00 C ATOM 645 O ALA A 46 2.952 8.634 3.718 1.00 0.00 O ATOM 646 CB ALA A 46 4.415 9.673 0.973 1.00 0.00 C ATOM 0 H ALA A 46 3.606 7.367 -0.022 1.00 0.00 H new ATOM 0 HA ALA A 46 5.069 8.243 2.390 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.421 10.495 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.362 9.654 0.434 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.598 9.813 0.266 1.00 0.00 H new ATOM 652 N TYR A 47 1.827 8.109 1.844 1.00 0.00 N ATOM 653 CA TYR A 47 0.527 8.092 2.501 1.00 0.00 C ATOM 654 C TYR A 47 -0.443 7.189 1.749 1.00 0.00 C ATOM 655 O TYR A 47 -0.330 7.018 0.536 1.00 0.00 O ATOM 656 CB TYR A 47 -0.037 9.517 2.623 1.00 0.00 C ATOM 657 CG TYR A 47 0.024 10.326 1.340 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.827 10.055 0.274 1.00 0.00 C ATOM 659 CD2 TYR A 47 0.943 11.357 1.196 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.763 10.788 -0.894 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.010 12.097 0.032 1.00 0.00 C ATOM 662 CZ TYR A 47 0.157 11.807 -1.012 1.00 0.00 C ATOM 663 OH TYR A 47 0.227 12.535 -2.175 1.00 0.00 O ATOM 0 H TYR A 47 1.800 7.894 0.847 1.00 0.00 H new ATOM 0 HA TYR A 47 0.656 7.690 3.506 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.074 9.457 2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.514 10.048 3.400 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.550 9.258 0.361 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.617 11.584 2.009 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.431 10.564 -1.712 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.727 12.899 -0.060 1.00 0.00 H new ATOM 0 HH TYR A 47 0.987 12.225 -2.710 1.00 0.00 H new ATOM 673 N GLY A 48 -1.385 6.605 2.471 1.00 0.00 N ATOM 674 CA GLY A 48 -2.348 5.725 1.847 1.00 0.00 C ATOM 675 C GLY A 48 -3.764 6.238 1.972 1.00 0.00 C ATOM 676 O GLY A 48 -4.231 6.529 3.073 1.00 0.00 O ATOM 0 H GLY A 48 -1.500 6.725 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.099 5.608 0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.281 4.737 2.302 1.00 0.00 H new ATOM 680 N ILE A 49 -4.448 6.331 0.844 1.00 0.00 N ATOM 681 CA ILE A 49 -5.823 6.786 0.815 1.00 0.00 C ATOM 682 C ILE A 49 -6.750 5.580 0.890 1.00 0.00 C ATOM 683 O ILE A 49 -6.970 4.885 -0.106 1.00 0.00 O ATOM 684 CB ILE A 49 -6.123 7.596 -0.467 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.149 8.773 -0.592 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.563 8.095 -0.459 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.293 9.549 -1.885 1.00 0.00 C ATOM 0 H ILE A 49 -4.066 6.094 -0.072 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.988 7.441 1.670 1.00 0.00 H new ATOM 0 HB ILE A 49 -5.991 6.942 -1.329 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.303 9.451 0.247 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.128 8.398 -0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -7.756 8.663 -1.369 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.243 7.244 -0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.721 8.735 0.409 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.571 10.366 -1.901 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.109 8.885 -2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.302 9.955 -1.955 1.00 0.00 H new ATOM 699 N CYS A 50 -7.270 5.319 2.075 1.00 0.00 N ATOM 700 CA CYS A 50 -8.153 4.184 2.277 1.00 0.00 C ATOM 701 C CYS A 50 -9.601 4.589 2.017 1.00 0.00 C ATOM 702 O CYS A 50 -10.085 5.575 2.571 1.00 0.00 O ATOM 703 CB CYS A 50 -8.002 3.638 3.701 1.00 0.00 C ATOM 704 SG CYS A 50 -6.300 3.146 4.163 1.00 0.00 S ATOM 0 H CYS A 50 -7.097 5.876 2.912 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.878 3.399 1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -8.349 4.396 4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -8.657 2.775 3.815 1.00 0.00 H new ATOM 709 N PRO A 51 -10.309 3.834 1.162 1.00 0.00 N ATOM 710 CA PRO A 51 -11.708 4.118 0.824 1.00 0.00 C ATOM 711 C PRO A 51 -12.646 3.898 2.007 1.00 0.00 C ATOM 712 O PRO A 51 -12.483 2.945 2.773 1.00 0.00 O ATOM 713 CB PRO A 51 -12.017 3.123 -0.300 1.00 0.00 C ATOM 714 CG PRO A 51 -11.042 2.014 -0.107 1.00 0.00 C ATOM 715 CD PRO A 51 -9.800 2.647 0.453 1.00 0.00 C ATOM 0 HA PRO A 51 -11.853 5.159 0.537 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.044 2.762 -0.237 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -11.901 3.585 -1.280 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.438 1.261 0.575 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.832 1.511 -1.051 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -9.274 1.971 1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -9.098 2.920 -0.335 1.00 0.00 H new ATOM 723 N LEU A 52 -13.623 4.780 2.147 1.00 0.00 N ATOM 724 CA LEU A 52 -14.591 4.693 3.227 1.00 0.00 C ATOM 725 C LEU A 52 -15.832 5.499 2.871 1.00 0.00 C ATOM 726 O LEU A 52 -15.718 6.634 2.405 1.00 0.00 O ATOM 727 CB LEU A 52 -13.982 5.216 4.535 1.00 0.00 C ATOM 728 CG LEU A 52 -14.878 5.091 5.770 1.00 0.00 C ATOM 729 CD1 LEU A 52 -15.165 3.628 6.081 1.00 0.00 C ATOM 730 CD2 LEU A 52 -14.231 5.774 6.966 1.00 0.00 C ATOM 0 H LEU A 52 -13.766 5.571 1.519 1.00 0.00 H new ATOM 0 HA LEU A 52 -14.869 3.648 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -13.053 4.678 4.725 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -13.721 6.266 4.401 1.00 0.00 H new ATOM 0 HG LEU A 52 -15.825 5.587 5.559 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -15.803 3.562 6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -15.670 3.168 5.232 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -14.227 3.106 6.272 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -14.880 5.676 7.836 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -13.270 5.305 7.176 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -14.079 6.830 6.744 1.00 0.00 H new ATOM 742 N ALA A 53 -17.000 4.889 3.077 1.00 0.00 N ATOM 743 CA ALA A 53 -18.287 5.511 2.771 1.00 0.00 C ATOM 744 C ALA A 53 -18.436 5.731 1.268 1.00 0.00 C ATOM 745 O ALA A 53 -19.134 6.686 0.872 1.00 0.00 O ATOM 746 CB ALA A 53 -18.463 6.819 3.537 1.00 0.00 C ATOM 747 OXT ALA A 53 -17.858 4.933 0.500 1.00 0.00 O ATOM 0 H ALA A 53 -17.079 3.948 3.462 1.00 0.00 H new ATOM 0 HA ALA A 53 -19.075 4.831 3.094 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -19.429 7.259 3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -18.418 6.622 4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -17.668 7.512 3.262 1.00 0.00 H new TER 753 ALA A 53