USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 323 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 6 ASN : amide:sc= -1.66 K(o=-0.55,f=-8.9!) USER MOD Set 1.2: A 8 THR OG1 : rot 99:sc= 1.11 USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 1.03 USER MOD Set 2.2: A 46 LYS NZ :NH3+ -140:sc= 1.11 (180deg=-1.33!) USER MOD Single : A 1 LYS N :NH3+ 128:sc= 0.0595 (180deg=-0.194) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= 0.991 (180deg=0.719) USER MOD Single : A 2 SER OG : rot -170:sc= 0.0278 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 50:sc= -1.47 USER MOD Single : A 14 ASN : amide:sc= -2.46! C(o=-2.5!,f=-3.5!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.968 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.167 K(o=-0.17,f=-1.5!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 110:sc= -2.48 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0359 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.955 3.357 7.376 1.00 0.00 N ATOM 2 CA LYS A 1 2.327 3.306 5.938 1.00 0.00 C ATOM 3 C LYS A 1 2.296 1.880 5.404 1.00 0.00 C ATOM 4 O LYS A 1 2.041 0.939 6.150 1.00 0.00 O ATOM 5 CB LYS A 1 3.731 3.902 5.780 1.00 0.00 C ATOM 6 CG LYS A 1 4.826 3.080 6.442 1.00 0.00 C ATOM 7 CD LYS A 1 6.181 3.751 6.308 1.00 0.00 C ATOM 8 CE LYS A 1 6.992 3.633 7.588 1.00 0.00 C ATOM 9 NZ LYS A 1 8.121 4.607 7.625 1.00 0.00 N ATOM 0 H1 LYS A 1 2.683 3.879 7.905 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.039 3.838 7.481 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.882 2.389 7.750 1.00 0.00 H new ATOM 0 HA LYS A 1 1.603 3.882 5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.956 4.001 4.718 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.738 4.907 6.202 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.590 2.940 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.863 2.089 5.990 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.732 3.298 5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.044 4.803 6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.341 3.799 8.446 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.384 2.620 7.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.466 4.701 8.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.893 4.267 7.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.792 5.533 7.283 1.00 0.00 H new ATOM 25 N SER A 2 2.548 1.735 4.113 1.00 0.00 N ATOM 26 CA SER A 2 2.562 0.439 3.474 1.00 0.00 C ATOM 27 C SER A 2 3.655 0.366 2.411 1.00 0.00 C ATOM 28 O SER A 2 3.874 1.310 1.663 1.00 0.00 O ATOM 29 CB SER A 2 1.195 0.163 2.839 1.00 0.00 C ATOM 30 OG SER A 2 1.283 -0.840 1.913 1.00 0.00 O ATOM 0 H SER A 2 2.747 2.513 3.484 1.00 0.00 H new ATOM 0 HA SER A 2 2.772 -0.317 4.230 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.478 -0.112 3.613 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.819 1.070 2.365 1.00 0.00 H new ATOM 0 HG SER A 2 0.445 -0.893 1.407 1.00 0.00 H new ATOM 36 N CYS A 3 4.348 -0.696 2.363 1.00 0.00 N ATOM 37 CA CYS A 3 5.418 -0.891 1.402 1.00 0.00 C ATOM 38 C CYS A 3 4.866 -1.153 0.068 1.00 0.00 C ATOM 39 O CYS A 3 4.444 -2.261 -0.227 1.00 0.00 O ATOM 40 CB CYS A 3 6.317 -2.057 1.839 1.00 0.00 C ATOM 41 SG CYS A 3 7.961 -1.544 2.434 1.00 0.00 S ATOM 0 H CYS A 3 4.207 -1.487 2.991 1.00 0.00 H new ATOM 0 HA CYS A 3 6.016 0.019 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.814 -2.614 2.629 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.443 -2.740 0.999 1.00 0.00 H new ATOM 46 N CYS A 4 4.873 -0.124 -0.744 1.00 0.00 N ATOM 47 CA CYS A 4 4.374 -0.226 -2.111 1.00 0.00 C ATOM 48 C CYS A 4 5.526 -0.241 -3.110 1.00 0.00 C ATOM 49 O CYS A 4 6.605 0.216 -2.829 1.00 0.00 O ATOM 50 CB CYS A 4 3.427 0.852 -2.433 1.00 0.00 C ATOM 51 SG CYS A 4 1.755 0.665 -1.732 1.00 0.00 S ATOM 0 H CYS A 4 5.218 0.801 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 4 3.834 -1.170 -2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.845 1.796 -2.083 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.341 0.924 -3.517 1.00 0.00 H new ATOM 56 N PRO A 5 5.320 -0.847 -4.284 1.00 0.00 N ATOM 57 CA PRO A 5 6.359 -0.930 -5.331 1.00 0.00 C ATOM 58 C PRO A 5 6.772 0.367 -5.840 1.00 0.00 C ATOM 59 O PRO A 5 7.954 0.694 -5.874 1.00 0.00 O ATOM 60 CB PRO A 5 5.690 -1.734 -6.445 1.00 0.00 C ATOM 61 CG PRO A 5 4.229 -1.610 -6.198 1.00 0.00 C ATOM 62 CD PRO A 5 4.073 -1.502 -4.706 1.00 0.00 C ATOM 0 HA PRO A 5 7.270 -1.379 -4.937 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.957 -1.343 -7.427 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.006 -2.777 -6.421 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.821 -0.732 -6.698 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.692 -2.476 -6.586 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.197 -0.913 -4.434 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.955 -2.481 -4.242 1.00 0.00 H new ATOM 70 N ASN A 6 5.789 1.165 -6.241 1.00 0.00 N ATOM 71 CA ASN A 6 6.060 2.509 -6.752 1.00 0.00 C ATOM 72 C ASN A 6 4.850 3.421 -6.566 1.00 0.00 C ATOM 73 O ASN A 6 3.790 2.981 -6.115 1.00 0.00 O ATOM 74 CB ASN A 6 6.447 2.444 -8.233 1.00 0.00 C ATOM 75 CG ASN A 6 5.294 2.023 -9.126 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.799 2.805 -9.932 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.860 0.774 -8.984 1.00 0.00 N ATOM 0 H ASN A 6 4.802 0.909 -6.224 1.00 0.00 H new ATOM 0 HA ASN A 6 6.892 2.926 -6.184 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.809 3.421 -8.552 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.272 1.742 -8.358 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.088 0.434 -9.557 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.299 0.156 -8.302 1.00 0.00 H new ATOM 84 N THR A 7 5.018 4.695 -6.906 1.00 0.00 N ATOM 85 CA THR A 7 3.948 5.682 -6.777 1.00 0.00 C ATOM 86 C THR A 7 2.656 5.188 -7.421 1.00 0.00 C ATOM 87 O THR A 7 1.563 5.611 -7.042 1.00 0.00 O ATOM 88 CB THR A 7 4.370 7.010 -7.401 1.00 0.00 C ATOM 89 OG1 THR A 7 5.581 7.469 -6.832 1.00 0.00 O ATOM 90 CG2 THR A 7 3.340 8.105 -7.235 1.00 0.00 C ATOM 0 H THR A 7 5.891 5.071 -7.276 1.00 0.00 H new ATOM 0 HA THR A 7 3.761 5.832 -5.714 1.00 0.00 H new ATOM 0 HB THR A 7 4.487 6.804 -8.465 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.835 8.320 -7.246 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.704 9.021 -7.701 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.407 7.802 -7.710 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.166 8.283 -6.174 1.00 0.00 H new ATOM 98 N THR A 8 2.787 4.296 -8.390 1.00 0.00 N ATOM 99 CA THR A 8 1.632 3.748 -9.082 1.00 0.00 C ATOM 100 C THR A 8 0.795 2.915 -8.132 1.00 0.00 C ATOM 101 O THR A 8 -0.350 2.997 -8.128 1.00 0.00 O ATOM 102 CB THR A 8 2.072 2.893 -10.275 1.00 0.00 C ATOM 103 OG1 THR A 8 2.842 3.660 -11.182 1.00 0.00 O ATOM 104 CG2 THR A 8 0.917 2.298 -11.044 1.00 0.00 C ATOM 0 H THR A 8 3.684 3.936 -8.715 1.00 0.00 H new ATOM 0 HA THR A 8 1.030 4.579 -9.451 1.00 0.00 H new ATOM 0 HB THR A 8 2.658 2.080 -9.847 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.794 3.485 -11.032 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.300 1.705 -11.875 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.330 1.660 -10.383 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.286 3.099 -11.430 1.00 0.00 H new ATOM 112 N GLY A 9 1.467 2.124 -7.302 1.00 0.00 N ATOM 113 CA GLY A 9 0.765 1.297 -6.343 1.00 0.00 C ATOM 114 C GLY A 9 -0.040 2.121 -5.425 1.00 0.00 C ATOM 115 O GLY A 9 -1.158 1.735 -5.122 1.00 0.00 O ATOM 0 H GLY A 9 2.483 2.042 -7.278 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.118 0.594 -6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.482 0.706 -5.773 1.00 0.00 H new ATOM 119 N ARG A 10 0.408 3.264 -4.994 1.00 0.00 N ATOM 120 CA ARG A 10 -0.258 4.153 -4.125 1.00 0.00 C ATOM 121 C ARG A 10 -1.569 4.541 -4.789 1.00 0.00 C ATOM 122 O ARG A 10 -2.559 4.841 -4.117 1.00 0.00 O ATOM 123 CB ARG A 10 0.474 5.411 -3.809 1.00 0.00 C ATOM 124 CG ARG A 10 -0.175 6.394 -2.906 1.00 0.00 C ATOM 125 CD ARG A 10 -0.129 5.950 -1.450 1.00 0.00 C ATOM 126 NE ARG A 10 1.153 5.594 -1.035 1.00 0.00 N ATOM 127 CZ ARG A 10 2.088 6.483 -0.704 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.818 7.779 -0.747 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.293 6.070 -0.338 1.00 0.00 N ATOM 0 H ARG A 10 1.325 3.615 -5.272 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.372 3.624 -3.179 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.432 5.136 -3.368 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.689 5.916 -4.751 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.320 7.360 -3.006 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.212 6.535 -3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.500 6.756 -0.817 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.799 5.102 -1.312 1.00 0.00 H new ATOM 0 HE ARG A 10 1.387 4.603 -0.982 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.893 8.098 -1.034 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.535 8.458 -0.493 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.504 5.072 -0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.010 6.750 -0.084 1.00 0.00 H new ATOM 143 N ASN A 11 -1.583 4.501 -6.121 1.00 0.00 N ATOM 144 CA ASN A 11 -2.774 4.834 -6.881 1.00 0.00 C ATOM 145 C ASN A 11 -3.854 3.789 -6.626 1.00 0.00 C ATOM 146 O ASN A 11 -4.977 4.122 -6.246 1.00 0.00 O ATOM 147 CB ASN A 11 -2.453 4.897 -8.375 1.00 0.00 C ATOM 148 CG ASN A 11 -3.216 6.005 -9.083 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.326 5.802 -9.558 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.613 7.189 -9.144 1.00 0.00 N ATOM 0 H ASN A 11 -0.779 4.240 -6.691 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.134 5.812 -6.561 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.383 5.054 -8.508 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.695 3.940 -8.837 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -3.076 7.974 -9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.687 7.312 -8.734 1.00 0.00 H new ATOM 157 N ILE A 12 -3.495 2.520 -6.824 1.00 0.00 N ATOM 158 CA ILE A 12 -4.419 1.425 -6.594 1.00 0.00 C ATOM 159 C ILE A 12 -4.899 1.434 -5.156 1.00 0.00 C ATOM 160 O ILE A 12 -6.100 1.323 -4.880 1.00 0.00 O ATOM 161 CB ILE A 12 -3.760 0.115 -6.902 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.193 0.104 -8.325 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.748 -0.982 -6.718 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.959 -0.718 -8.488 1.00 0.00 C ATOM 0 H ILE A 12 -2.570 2.232 -7.143 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.277 1.553 -7.254 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.924 -0.033 -6.219 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.958 -0.271 -9.005 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.975 1.129 -8.625 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.275 -1.939 -6.941 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.102 -0.983 -5.687 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.591 -0.829 -7.391 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.625 -0.671 -9.524 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.176 -0.332 -7.836 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.174 -1.753 -8.223 1.00 0.00 H new ATOM 176 N TYR A 13 -3.960 1.574 -4.233 1.00 0.00 N ATOM 177 CA TYR A 13 -4.281 1.615 -2.811 1.00 0.00 C ATOM 178 C TYR A 13 -5.284 2.729 -2.543 1.00 0.00 C ATOM 179 O TYR A 13 -6.201 2.578 -1.737 1.00 0.00 O ATOM 180 CB TYR A 13 -3.009 1.855 -1.991 1.00 0.00 C ATOM 181 CG TYR A 13 -2.856 0.915 -0.814 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.539 1.156 0.309 1.00 0.00 C ATOM 183 CD2 TYR A 13 -2.032 -0.113 -0.887 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.404 0.302 1.369 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.895 -0.973 0.142 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.577 -0.718 1.272 1.00 0.00 C ATOM 187 OH TYR A 13 -2.444 -1.564 2.344 1.00 0.00 O ATOM 0 H TYR A 13 -2.966 1.662 -4.442 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.716 0.660 -2.518 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.142 1.750 -2.643 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.011 2.882 -1.626 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.190 2.015 0.379 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.457 -0.268 -1.788 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.969 0.463 2.275 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.257 -1.840 0.061 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.331 -1.843 2.653 1.00 0.00 H new ATOM 197 N ASN A 14 -5.097 3.846 -3.234 1.00 0.00 N ATOM 198 CA ASN A 14 -5.988 4.992 -3.085 1.00 0.00 C ATOM 199 C ASN A 14 -7.358 4.700 -3.680 1.00 0.00 C ATOM 200 O ASN A 14 -8.375 4.947 -3.047 1.00 0.00 O ATOM 201 CB ASN A 14 -5.372 6.228 -3.749 1.00 0.00 C ATOM 202 CG ASN A 14 -4.974 7.285 -2.744 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.787 8.112 -2.341 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.709 7.269 -2.339 1.00 0.00 N ATOM 0 H ASN A 14 -4.339 3.984 -3.902 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.117 5.188 -2.021 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.496 5.929 -4.324 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.087 6.652 -4.454 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.380 7.962 -1.667 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.067 6.563 -2.700 1.00 0.00 H new ATOM 211 N THR A 15 -7.377 4.158 -4.905 1.00 0.00 N ATOM 212 CA THR A 15 -8.637 3.817 -5.555 1.00 0.00 C ATOM 213 C THR A 15 -9.458 2.889 -4.667 1.00 0.00 C ATOM 214 O THR A 15 -10.683 2.978 -4.623 1.00 0.00 O ATOM 215 CB THR A 15 -8.380 3.157 -6.911 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.058 3.411 -7.353 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.323 3.627 -7.996 1.00 0.00 C ATOM 0 H THR A 15 -6.543 3.951 -5.455 1.00 0.00 H new ATOM 0 HA THR A 15 -9.200 4.736 -5.717 1.00 0.00 H new ATOM 0 HB THR A 15 -8.544 2.092 -6.746 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.915 2.979 -8.221 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.085 3.119 -8.930 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.350 3.398 -7.710 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.215 4.703 -8.131 1.00 0.00 H new ATOM 225 N CYS A 16 -8.756 2.020 -3.953 1.00 0.00 N ATOM 226 CA CYS A 16 -9.391 1.075 -3.051 1.00 0.00 C ATOM 227 C CYS A 16 -9.841 1.777 -1.773 1.00 0.00 C ATOM 228 O CYS A 16 -11.027 1.786 -1.437 1.00 0.00 O ATOM 229 CB CYS A 16 -8.415 -0.004 -2.737 1.00 0.00 C ATOM 230 SG CYS A 16 -8.287 -0.475 -0.986 1.00 0.00 S ATOM 0 H CYS A 16 -7.739 1.952 -3.983 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.275 0.648 -3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.684 -0.890 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.430 0.312 -3.081 1.00 0.00 H new ATOM 235 N ARG A 17 -8.883 2.376 -1.072 1.00 0.00 N ATOM 236 CA ARG A 17 -9.172 3.085 0.132 1.00 0.00 C ATOM 237 C ARG A 17 -10.324 4.066 -0.026 1.00 0.00 C ATOM 238 O ARG A 17 -11.289 4.049 0.679 1.00 0.00 O ATOM 239 CB ARG A 17 -7.926 3.826 0.572 1.00 0.00 C ATOM 240 CG ARG A 17 -7.247 3.182 1.759 1.00 0.00 C ATOM 241 CD ARG A 17 -7.466 3.990 3.028 1.00 0.00 C ATOM 242 NE ARG A 17 -6.552 5.116 3.129 1.00 0.00 N ATOM 243 CZ ARG A 17 -6.393 5.848 4.231 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.095 5.582 5.324 1.00 0.00 N ATOM 245 NH2 ARG A 17 -5.539 6.859 4.228 1.00 0.00 N ATOM 0 H ARG A 17 -7.897 2.374 -1.335 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.478 2.357 0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.224 3.873 -0.261 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.190 4.853 0.824 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.633 2.172 1.897 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.179 3.091 1.564 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.493 4.355 3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.338 3.342 3.895 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.999 5.360 2.307 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.763 4.812 5.326 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.967 6.148 6.163 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.007 7.074 3.385 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.413 7.423 5.069 1.00 0.00 H new ATOM 259 N PHE A 18 -10.223 4.900 -1.028 1.00 0.00 N ATOM 260 CA PHE A 18 -11.256 5.872 -1.319 1.00 0.00 C ATOM 261 C PHE A 18 -12.471 5.185 -1.915 1.00 0.00 C ATOM 262 O PHE A 18 -13.573 5.732 -1.928 1.00 0.00 O ATOM 263 CB PHE A 18 -10.733 6.941 -2.278 1.00 0.00 C ATOM 264 CG PHE A 18 -9.766 7.899 -1.641 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.618 7.425 -1.022 1.00 0.00 C ATOM 266 CD2 PHE A 18 -10.002 9.263 -1.665 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.728 8.301 -0.444 1.00 0.00 C ATOM 268 CE2 PHE A 18 -9.118 10.144 -1.082 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.983 9.664 -0.471 1.00 0.00 C ATOM 0 H PHE A 18 -9.427 4.928 -1.666 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.546 6.355 -0.386 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.245 6.453 -3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.577 7.502 -2.679 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.422 6.363 -0.994 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.891 9.641 -2.147 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.832 7.928 0.030 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.315 11.206 -1.105 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.288 10.351 -0.011 1.00 0.00 H new ATOM 279 N GLY A 19 -12.263 3.959 -2.394 1.00 0.00 N ATOM 280 CA GLY A 19 -13.351 3.205 -2.971 1.00 0.00 C ATOM 281 C GLY A 19 -14.175 2.495 -1.919 1.00 0.00 C ATOM 282 O GLY A 19 -15.327 2.133 -2.153 1.00 0.00 O ATOM 0 H GLY A 19 -11.362 3.481 -2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.993 3.876 -3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.952 2.473 -3.673 1.00 0.00 H new ATOM 286 N GLY A 20 -13.576 2.298 -0.749 1.00 0.00 N ATOM 287 CA GLY A 20 -14.267 1.624 0.291 1.00 0.00 C ATOM 288 C GLY A 20 -13.728 0.266 0.505 1.00 0.00 C ATOM 289 O GLY A 20 -14.503 -0.629 0.676 1.00 0.00 O ATOM 0 H GLY A 20 -12.628 2.598 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.188 2.198 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.327 1.562 0.045 1.00 0.00 H new ATOM 293 N GLY A 21 -12.410 0.136 0.527 1.00 0.00 N ATOM 294 CA GLY A 21 -11.803 -1.121 0.751 1.00 0.00 C ATOM 295 C GLY A 21 -11.262 -1.280 2.160 1.00 0.00 C ATOM 296 O GLY A 21 -11.808 -0.728 3.117 1.00 0.00 O ATOM 0 H GLY A 21 -11.755 0.906 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.531 -1.909 0.557 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.989 -1.257 0.039 1.00 0.00 H new ATOM 300 N SER A 22 -10.181 -2.039 2.282 1.00 0.00 N ATOM 301 CA SER A 22 -9.544 -2.280 3.568 1.00 0.00 C ATOM 302 C SER A 22 -8.026 -2.179 3.427 1.00 0.00 C ATOM 303 O SER A 22 -7.532 -1.382 2.638 1.00 0.00 O ATOM 304 CB SER A 22 -9.951 -3.662 4.094 1.00 0.00 C ATOM 305 OG SER A 22 -10.056 -3.660 5.510 1.00 0.00 O ATOM 0 H SER A 22 -9.724 -2.502 1.497 1.00 0.00 H new ATOM 0 HA SER A 22 -9.872 -1.525 4.282 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.905 -3.955 3.656 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.216 -4.404 3.782 1.00 0.00 H new ATOM 0 HG SER A 22 -10.318 -4.552 5.820 1.00 0.00 H new ATOM 311 N ARG A 23 -7.288 -2.979 4.193 1.00 0.00 N ATOM 312 CA ARG A 23 -5.839 -2.963 4.138 1.00 0.00 C ATOM 313 C ARG A 23 -5.313 -4.176 3.391 1.00 0.00 C ATOM 314 O ARG A 23 -4.515 -4.051 2.466 1.00 0.00 O ATOM 315 CB ARG A 23 -5.253 -2.908 5.550 1.00 0.00 C ATOM 316 CG ARG A 23 -5.493 -1.587 6.250 1.00 0.00 C ATOM 317 CD ARG A 23 -5.090 -0.410 5.387 1.00 0.00 C ATOM 318 NE ARG A 23 -6.188 0.001 4.535 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.201 0.704 4.961 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.248 1.108 6.222 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.165 1.055 4.123 1.00 0.00 N ATOM 0 H ARG A 23 -7.677 -3.646 4.859 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.528 -2.070 3.597 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.686 -3.711 6.147 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.180 -3.093 5.498 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.548 -1.501 6.512 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.930 -1.563 7.183 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.783 0.423 6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.229 -0.680 4.775 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.168 -0.273 3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.491 0.869 6.862 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.041 1.658 6.552 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.116 0.776 3.143 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.956 1.605 4.458 1.00 0.00 H new ATOM 335 N GLN A 24 -5.773 -5.351 3.788 1.00 0.00 N ATOM 336 CA GLN A 24 -5.357 -6.582 3.135 1.00 0.00 C ATOM 337 C GLN A 24 -5.838 -6.592 1.697 1.00 0.00 C ATOM 338 O GLN A 24 -5.085 -6.917 0.780 1.00 0.00 O ATOM 339 CB GLN A 24 -5.890 -7.799 3.887 1.00 0.00 C ATOM 340 CG GLN A 24 -4.828 -8.576 4.639 1.00 0.00 C ATOM 341 CD GLN A 24 -5.122 -10.059 4.717 1.00 0.00 C ATOM 342 OE1 GLN A 24 -5.727 -10.631 3.811 1.00 0.00 O ATOM 343 NE2 GLN A 24 -4.693 -10.695 5.799 1.00 0.00 N ATOM 0 H GLN A 24 -6.432 -5.479 4.556 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.268 -6.631 3.143 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.653 -7.471 4.593 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.379 -8.466 3.177 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.864 -8.428 4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.740 -8.175 5.649 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.195 -10.183 6.527 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.861 -11.696 5.903 1.00 0.00 H new ATOM 352 N VAL A 25 -7.094 -6.208 1.505 1.00 0.00 N ATOM 353 CA VAL A 25 -7.672 -6.146 0.182 1.00 0.00 C ATOM 354 C VAL A 25 -6.935 -5.129 -0.582 1.00 0.00 C ATOM 355 O VAL A 25 -6.621 -5.381 -1.749 1.00 0.00 O ATOM 356 CB VAL A 25 -9.169 -5.781 0.228 1.00 0.00 C ATOM 357 CG1 VAL A 25 -9.799 -5.932 -1.065 1.00 0.00 C ATOM 358 CG2 VAL A 25 -9.899 -6.643 1.247 1.00 0.00 C ATOM 0 H VAL A 25 -7.728 -5.935 2.256 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.595 -7.126 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.233 -4.733 0.521 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.853 -5.665 -0.990 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.310 -5.278 -1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.710 -6.967 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.954 -6.370 1.265 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.800 -7.693 0.973 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.466 -6.484 2.235 1.00 0.00 H new ATOM 368 N CYS A 26 -6.635 -3.988 0.001 1.00 0.00 N ATOM 369 CA CYS A 26 -5.900 -2.935 -0.664 1.00 0.00 C ATOM 370 C CYS A 26 -4.511 -3.447 -1.026 1.00 0.00 C ATOM 371 O CYS A 26 -4.013 -3.212 -2.129 1.00 0.00 O ATOM 372 CB CYS A 26 -5.784 -1.702 0.174 1.00 0.00 C ATOM 373 SG CYS A 26 -6.330 -0.151 -0.561 1.00 0.00 S ATOM 0 H CYS A 26 -6.898 -3.764 0.961 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.452 -2.660 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.354 -1.861 1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.740 -1.589 0.465 1.00 0.00 H new ATOM 378 N ALA A 27 -3.908 -4.160 -0.079 1.00 0.00 N ATOM 379 CA ALA A 27 -2.572 -4.717 -0.287 1.00 0.00 C ATOM 380 C ALA A 27 -2.562 -5.659 -1.483 1.00 0.00 C ATOM 381 O ALA A 27 -1.636 -5.637 -2.293 1.00 0.00 O ATOM 382 CB ALA A 27 -2.095 -5.444 0.883 1.00 0.00 C ATOM 0 H ALA A 27 -4.317 -4.365 0.832 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.907 -3.873 -0.470 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.099 -5.840 0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.053 -4.770 1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.776 -6.266 1.103 1.00 0.00 H new ATOM 388 N SER A 28 -3.609 -6.466 -1.588 1.00 0.00 N ATOM 389 CA SER A 28 -3.725 -7.401 -2.700 1.00 0.00 C ATOM 390 C SER A 28 -4.142 -6.676 -3.973 1.00 0.00 C ATOM 391 O SER A 28 -4.124 -7.265 -5.062 1.00 0.00 O ATOM 392 CB SER A 28 -4.735 -8.499 -2.356 1.00 0.00 C ATOM 393 OG SER A 28 -4.119 -9.558 -1.632 1.00 0.00 O ATOM 0 H SER A 28 -4.383 -6.493 -0.924 1.00 0.00 H new ATOM 0 HA SER A 28 -2.751 -7.858 -2.873 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.548 -8.077 -1.766 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.176 -8.890 -3.272 1.00 0.00 H new ATOM 0 HG SER A 28 -4.787 -10.244 -1.424 1.00 0.00 H new ATOM 399 N LEU A 29 -4.536 -5.410 -3.843 1.00 0.00 N ATOM 400 CA LEU A 29 -4.956 -4.622 -4.983 1.00 0.00 C ATOM 401 C LEU A 29 -3.784 -3.827 -5.547 1.00 0.00 C ATOM 402 O LEU A 29 -3.707 -3.598 -6.753 1.00 0.00 O ATOM 403 CB LEU A 29 -6.091 -3.677 -4.582 1.00 0.00 C ATOM 404 CG LEU A 29 -7.452 -4.011 -5.194 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.216 -4.969 -4.299 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.255 -2.740 -5.429 1.00 0.00 C ATOM 0 H LEU A 29 -4.570 -4.913 -2.953 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.317 -5.299 -5.757 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.185 -3.686 -3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.818 -2.662 -4.870 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.289 -4.497 -6.156 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.182 -5.196 -4.750 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.645 -5.890 -4.181 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.370 -4.510 -3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.221 -2.995 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.409 -2.227 -4.480 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.711 -2.087 -6.111 1.00 0.00 H new ATOM 418 N SER A 30 -2.874 -3.408 -4.673 1.00 0.00 N ATOM 419 CA SER A 30 -1.708 -2.638 -5.090 1.00 0.00 C ATOM 420 C SER A 30 -0.432 -3.472 -5.009 1.00 0.00 C ATOM 421 O SER A 30 0.541 -3.055 -5.475 1.00 0.00 O ATOM 422 CB SER A 30 -1.573 -1.385 -4.227 1.00 0.00 C ATOM 423 OG SER A 30 -2.814 -0.717 -4.094 1.00 0.00 O ATOM 0 H SER A 30 -2.922 -3.589 -3.670 1.00 0.00 H new ATOM 0 HA SER A 30 -1.851 -2.346 -6.130 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.197 -1.658 -3.241 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.841 -0.711 -4.672 1.00 0.00 H new ATOM 0 HG SER A 30 -3.140 -0.813 -3.175 1.00 0.00 H new ATOM 429 N GLY A 31 -0.532 -4.659 -4.403 1.00 0.00 N ATOM 430 CA GLY A 31 0.542 -5.524 -4.278 1.00 0.00 C ATOM 431 C GLY A 31 1.483 -5.090 -3.166 1.00 0.00 C ATOM 432 O GLY A 31 2.570 -5.650 -3.012 1.00 0.00 O ATOM 0 H GLY A 31 -1.397 -5.010 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.177 -6.531 -4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.087 -5.567 -5.221 1.00 0.00 H new ATOM 436 N CYS A 32 1.068 -4.097 -2.389 1.00 0.00 N ATOM 437 CA CYS A 32 1.887 -3.594 -1.291 1.00 0.00 C ATOM 438 C CYS A 32 1.766 -4.493 -0.064 1.00 0.00 C ATOM 439 O CYS A 32 0.909 -5.374 -0.024 1.00 0.00 O ATOM 440 CB CYS A 32 1.480 -2.168 -0.934 1.00 0.00 C ATOM 441 SG CYS A 32 1.164 -1.087 -2.362 1.00 0.00 S ATOM 0 H CYS A 32 0.171 -3.624 -2.498 1.00 0.00 H new ATOM 0 HA CYS A 32 2.927 -3.595 -1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.582 -2.205 -0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.266 -1.722 -0.325 1.00 0.00 H new ATOM 446 N LYS A 33 2.623 -4.249 0.831 1.00 0.00 N ATOM 447 CA LYS A 33 2.626 -5.028 2.063 1.00 0.00 C ATOM 448 C LYS A 33 2.441 -4.125 3.278 1.00 0.00 C ATOM 449 O LYS A 33 3.121 -3.110 3.418 1.00 0.00 O ATOM 450 CB LYS A 33 3.924 -5.821 2.189 1.00 0.00 C ATOM 451 CG LYS A 33 3.709 -7.293 2.491 1.00 0.00 C ATOM 452 CD LYS A 33 3.675 -8.121 1.215 1.00 0.00 C ATOM 453 CE LYS A 33 2.266 -8.227 0.662 1.00 0.00 C ATOM 454 NZ LYS A 33 2.110 -9.380 -0.202 1.00 0.00 N ATOM 0 H LYS A 33 3.342 -3.528 0.769 1.00 0.00 H new ATOM 0 HA LYS A 33 1.790 -5.726 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.489 -5.728 1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.533 -5.382 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.507 -7.654 3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.773 -7.422 3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.328 -7.669 0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.065 -9.119 1.416 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.556 -8.293 1.487 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.025 -7.321 0.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.134 -9.417 -0.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.769 -9.305 -1.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.315 -10.247 0.335 1.00 0.00 H new ATOM 468 N ILE A 34 1.518 -4.500 4.152 1.00 0.00 N ATOM 469 CA ILE A 34 1.246 -3.724 5.361 1.00 0.00 C ATOM 470 C ILE A 34 2.451 -3.737 6.297 1.00 0.00 C ATOM 471 O ILE A 34 3.029 -4.788 6.564 1.00 0.00 O ATOM 472 CB ILE A 34 0.032 -4.266 6.114 1.00 0.00 C ATOM 473 CG1 ILE A 34 -1.078 -4.426 5.152 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.286 -3.349 7.267 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.444 -3.153 4.422 1.00 0.00 C ATOM 0 H ILE A 34 0.943 -5.336 4.050 1.00 0.00 H new ATOM 0 HA ILE A 34 1.039 -2.703 5.042 1.00 0.00 H new ATOM 0 HB ILE A 34 0.224 -5.247 6.549 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.805 -5.187 4.421 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.956 -4.794 5.683 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.152 -3.731 7.808 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.570 -3.301 7.940 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.507 -2.351 6.888 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.266 -3.351 3.734 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.749 -2.395 5.143 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.581 -2.794 3.862 1.00 0.00 H new ATOM 487 N ILE A 35 2.826 -2.562 6.788 1.00 0.00 N ATOM 488 CA ILE A 35 3.965 -2.442 7.695 1.00 0.00 C ATOM 489 C ILE A 35 3.528 -2.529 9.151 1.00 0.00 C ATOM 490 O ILE A 35 2.401 -2.167 9.495 1.00 0.00 O ATOM 491 CB ILE A 35 4.717 -1.116 7.456 1.00 0.00 C ATOM 492 CG1 ILE A 35 6.066 -1.135 8.180 1.00 0.00 C ATOM 493 CG2 ILE A 35 3.882 0.008 7.917 1.00 0.00 C ATOM 494 CD1 ILE A 35 7.052 -2.120 7.592 1.00 0.00 C ATOM 0 H ILE A 35 2.361 -1.680 6.575 1.00 0.00 H new ATOM 0 HA ILE A 35 4.636 -3.276 7.486 1.00 0.00 H new ATOM 0 HB ILE A 35 4.913 -0.992 6.391 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.500 -0.136 8.149 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.903 -1.379 9.230 1.00 0.00 H new ATOM 0 HG21 ILE A 35 4.411 0.946 7.750 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.944 0.016 7.362 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.673 -0.106 8.981 1.00 0.00 H new ATOM 0 HD11 ILE A 35 7.985 -2.080 8.154 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.638 -3.127 7.648 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.245 -1.864 6.550 1.00 0.00 H new ATOM 506 N SER A 36 4.433 -2.997 10.006 1.00 0.00 N ATOM 507 CA SER A 36 4.154 -3.118 11.431 1.00 0.00 C ATOM 508 C SER A 36 5.155 -2.320 12.250 1.00 0.00 C ATOM 509 O SER A 36 5.598 -2.758 13.310 1.00 0.00 O ATOM 510 CB SER A 36 4.187 -4.592 11.849 1.00 0.00 C ATOM 511 OG SER A 36 3.186 -4.872 12.813 1.00 0.00 O ATOM 0 H SER A 36 5.368 -3.299 9.734 1.00 0.00 H new ATOM 0 HA SER A 36 3.159 -2.714 11.621 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.040 -5.225 10.974 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.168 -4.835 12.257 1.00 0.00 H new ATOM 0 HG SER A 36 3.227 -5.819 13.062 1.00 0.00 H new ATOM 517 N ALA A 37 5.508 -1.137 11.754 1.00 0.00 N ATOM 518 CA ALA A 37 6.458 -0.295 12.437 1.00 0.00 C ATOM 519 C ALA A 37 6.531 1.025 11.773 1.00 0.00 C ATOM 520 O ALA A 37 5.753 1.323 10.869 1.00 0.00 O ATOM 521 CB ALA A 37 7.834 -0.926 12.473 1.00 0.00 C ATOM 0 H ALA A 37 5.146 -0.749 10.883 1.00 0.00 H new ATOM 0 HA ALA A 37 6.116 -0.171 13.465 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.524 -0.264 12.995 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.783 -1.881 12.995 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.187 -1.088 11.454 1.00 0.00 H new ATOM 527 N SER A 38 7.469 1.845 12.232 1.00 0.00 N ATOM 528 CA SER A 38 7.635 3.180 11.679 1.00 0.00 C ATOM 529 C SER A 38 8.602 3.187 10.501 1.00 0.00 C ATOM 530 O SER A 38 9.018 4.249 10.029 1.00 0.00 O ATOM 531 CB SER A 38 8.129 4.143 12.766 1.00 0.00 C ATOM 532 OG SER A 38 7.051 4.597 13.571 1.00 0.00 O ATOM 0 H SER A 38 8.121 1.610 12.980 1.00 0.00 H new ATOM 0 HA SER A 38 6.662 3.510 11.314 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.869 3.643 13.391 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.626 4.995 12.303 1.00 0.00 H new ATOM 0 HG SER A 38 7.390 5.208 14.258 1.00 0.00 H new ATOM 538 N THR A 39 8.959 2.004 10.021 1.00 0.00 N ATOM 539 CA THR A 39 9.877 1.878 8.897 1.00 0.00 C ATOM 540 C THR A 39 9.483 0.707 8.006 1.00 0.00 C ATOM 541 O THR A 39 8.640 -0.078 8.384 1.00 0.00 O ATOM 542 CB THR A 39 11.303 1.684 9.402 1.00 0.00 C ATOM 543 OG1 THR A 39 11.557 2.514 10.522 1.00 0.00 O ATOM 544 CG2 THR A 39 12.358 1.990 8.357 1.00 0.00 C ATOM 0 H THR A 39 8.626 1.115 10.394 1.00 0.00 H new ATOM 0 HA THR A 39 9.825 2.795 8.310 1.00 0.00 H new ATOM 0 HB THR A 39 11.372 0.629 9.667 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.476 2.373 10.832 1.00 0.00 H new ATOM 0 HG21 THR A 39 13.349 1.831 8.783 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.222 1.331 7.499 1.00 0.00 H new ATOM 0 HG23 THR A 39 12.263 3.027 8.037 1.00 0.00 H new ATOM 552 N CYS A 40 10.100 0.618 6.841 1.00 0.00 N ATOM 553 CA CYS A 40 9.817 -0.404 5.906 1.00 0.00 C ATOM 554 C CYS A 40 11.091 -1.151 5.551 1.00 0.00 C ATOM 555 O CYS A 40 12.168 -0.585 5.438 1.00 0.00 O ATOM 556 CB CYS A 40 9.159 0.103 4.632 1.00 0.00 C ATOM 557 SG CYS A 40 7.576 -0.629 4.207 1.00 0.00 S ATOM 0 H CYS A 40 10.819 1.273 6.534 1.00 0.00 H new ATOM 0 HA CYS A 40 9.102 -1.070 6.390 1.00 0.00 H new ATOM 0 HB2 CYS A 40 9.024 1.181 4.723 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.846 -0.064 3.803 1.00 0.00 H new ATOM 562 N PRO A 41 10.979 -2.479 5.362 1.00 0.00 N ATOM 563 CA PRO A 41 12.120 -3.325 5.020 1.00 0.00 C ATOM 564 C PRO A 41 12.567 -3.138 3.568 1.00 0.00 C ATOM 565 O PRO A 41 12.205 -2.151 2.920 1.00 0.00 O ATOM 566 CB PRO A 41 11.583 -4.743 5.229 1.00 0.00 C ATOM 567 CG PRO A 41 10.120 -4.628 4.991 1.00 0.00 C ATOM 568 CD PRO A 41 9.726 -3.258 5.473 1.00 0.00 C ATOM 0 HA PRO A 41 12.997 -3.090 5.623 1.00 0.00 H new ATOM 0 HB2 PRO A 41 12.043 -5.447 4.536 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.794 -5.102 6.236 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.886 -4.751 3.934 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.575 -5.403 5.530 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.932 -2.830 4.861 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.359 -3.284 6.499 1.00 0.00 H new ATOM 576 N SER A 42 13.344 -4.085 3.056 1.00 0.00 N ATOM 577 CA SER A 42 13.830 -4.026 1.683 1.00 0.00 C ATOM 578 C SER A 42 12.775 -4.540 0.725 1.00 0.00 C ATOM 579 O SER A 42 13.068 -5.321 -0.121 1.00 0.00 O ATOM 580 CB SER A 42 15.114 -4.841 1.540 1.00 0.00 C ATOM 581 OG SER A 42 15.954 -4.304 0.550 1.00 0.00 O ATOM 0 H SER A 42 13.652 -4.907 3.575 1.00 0.00 H new ATOM 0 HA SER A 42 14.045 -2.986 1.437 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.641 -4.863 2.494 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.866 -5.872 1.289 1.00 0.00 H new ATOM 0 HG SER A 42 16.768 -4.846 0.483 1.00 0.00 H new ATOM 587 N ASP A 43 11.539 -4.103 0.921 1.00 0.00 N ATOM 588 CA ASP A 43 10.427 -4.501 0.099 1.00 0.00 C ATOM 589 C ASP A 43 9.837 -3.304 -0.567 1.00 0.00 C ATOM 590 O ASP A 43 8.632 -3.072 -0.532 1.00 0.00 O ATOM 591 CB ASP A 43 9.349 -5.198 0.908 1.00 0.00 C ATOM 592 CG ASP A 43 8.317 -5.902 0.071 1.00 0.00 C ATOM 593 OD1 ASP A 43 8.577 -7.052 -0.297 1.00 0.00 O ATOM 594 OD2 ASP A 43 7.245 -5.310 -0.121 1.00 0.00 O ATOM 0 H ASP A 43 11.287 -3.454 1.667 1.00 0.00 H new ATOM 0 HA ASP A 43 10.804 -5.202 -0.645 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.819 -5.923 1.573 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.850 -4.463 1.540 1.00 0.00 H new ATOM 599 N TYR A 44 10.706 -2.537 -1.224 1.00 0.00 N ATOM 600 CA TYR A 44 10.290 -1.341 -1.959 1.00 0.00 C ATOM 601 C TYR A 44 9.381 -0.453 -1.109 1.00 0.00 C ATOM 602 O TYR A 44 8.159 -0.594 -1.142 1.00 0.00 O ATOM 603 CB TYR A 44 9.580 -1.712 -3.271 1.00 0.00 C ATOM 604 CG TYR A 44 8.894 -3.063 -3.256 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.626 -4.230 -3.465 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.532 -3.170 -3.040 1.00 0.00 C ATOM 607 CE1 TYR A 44 8.999 -5.467 -3.450 1.00 0.00 C ATOM 608 CE2 TYR A 44 6.908 -4.405 -3.026 1.00 0.00 C ATOM 609 CZ TYR A 44 7.642 -5.550 -3.232 1.00 0.00 C ATOM 610 OH TYR A 44 7.022 -6.774 -3.221 1.00 0.00 O ATOM 0 H TYR A 44 11.708 -2.723 -1.263 1.00 0.00 H new ATOM 0 HA TYR A 44 11.195 -0.782 -2.199 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.839 -0.945 -3.497 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.310 -1.699 -4.080 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.690 -4.171 -3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.947 -2.276 -2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.576 -6.366 -3.609 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.844 -4.470 -2.853 1.00 0.00 H new ATOM 0 HH TYR A 44 6.064 -6.654 -3.053 1.00 0.00 H new ATOM 620 N PRO A 45 9.970 0.398 -0.343 1.00 0.00 N ATOM 621 CA PRO A 45 9.214 1.304 0.448 1.00 0.00 C ATOM 622 C PRO A 45 8.636 2.471 -0.250 1.00 0.00 C ATOM 623 O PRO A 45 8.859 3.635 0.074 1.00 0.00 O ATOM 624 CB PRO A 45 10.267 1.782 1.437 1.00 0.00 C ATOM 625 CG PRO A 45 11.541 1.764 0.668 1.00 0.00 C ATOM 626 CD PRO A 45 11.430 0.625 -0.240 1.00 0.00 C ATOM 0 HA PRO A 45 8.330 0.809 0.850 1.00 0.00 H new ATOM 0 HB2 PRO A 45 10.040 2.783 1.805 1.00 0.00 H new ATOM 0 HB3 PRO A 45 10.320 1.127 2.307 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.680 2.694 0.117 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.399 1.655 1.332 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.871 0.844 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.945 -0.252 0.153 1.00 0.00 H new ATOM 634 N LYS A 46 7.868 2.176 -1.299 1.00 0.00 N ATOM 635 CA LYS A 46 7.255 3.216 -2.113 1.00 0.00 C ATOM 636 C LYS A 46 5.764 3.335 -1.810 1.00 0.00 C ATOM 637 O LYS A 46 5.030 3.882 -2.660 1.00 0.00 O ATOM 638 CB LYS A 46 7.468 2.916 -3.601 1.00 0.00 C ATOM 639 CG LYS A 46 8.501 3.811 -4.257 1.00 0.00 C ATOM 640 CD LYS A 46 7.849 4.955 -5.026 1.00 0.00 C ATOM 641 CE LYS A 46 8.543 5.196 -6.353 1.00 0.00 C ATOM 642 NZ LYS A 46 7.968 6.372 -7.073 1.00 0.00 N ATOM 643 OXT LYS A 46 5.346 2.884 -0.721 1.00 0.00 O ATOM 0 H LYS A 46 7.658 1.225 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 46 7.731 4.166 -1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.776 1.876 -3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.519 3.026 -4.125 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.167 4.217 -3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 46 9.116 3.220 -4.936 1.00 0.00 H new ATOM 0 HD2 LYS A 46 6.798 4.726 -5.200 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.882 5.864 -4.426 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.607 5.359 -6.183 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.452 4.307 -6.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.904 6.160 -8.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.018 6.576 -6.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.581 7.200 -6.930 1.00 0.00 H new TER 657 LYS A 46