USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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 Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -173:sc= -0.632 USER MOD Single : A 21 CYS SG : rot 77:sc= 0.00175 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0115 USER MOD Single : A 39 HIS : no HE2:sc= -0.664 X(o=-0.66,f=-0.92) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.558 8.692 8.503 1.00 0.00 N ATOM 2 CA ARG A 1 12.657 9.053 7.373 1.00 0.00 C ATOM 3 C ARG A 1 13.461 9.763 6.289 1.00 0.00 C ATOM 4 O ARG A 1 13.831 10.927 6.439 1.00 0.00 O ATOM 5 CB ARG A 1 11.544 9.971 7.886 1.00 0.00 C ATOM 6 CG ARG A 1 10.546 10.244 6.760 1.00 0.00 C ATOM 7 CD ARG A 1 9.495 11.246 7.242 1.00 0.00 C ATOM 8 NE ARG A 1 8.763 10.699 8.388 1.00 0.00 N ATOM 9 CZ ARG A 1 7.627 11.232 8.863 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.076 12.296 8.330 1.00 0.00 N ATOM 11 NH2 ARG A 1 7.049 10.670 9.889 1.00 0.00 N ATOM 0 H1 ARG A 1 13.010 8.208 9.243 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.310 8.061 8.160 1.00 0.00 H new ATOM 0 H3 ARG A 1 13.984 9.555 8.897 1.00 0.00 H new ATOM 0 HA ARG A 1 12.213 8.151 6.953 1.00 0.00 H new ATOM 0 HB2 ARG A 1 11.036 9.507 8.731 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.968 10.909 8.245 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.066 10.638 5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 1 10.065 9.315 6.453 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.977 12.183 7.522 1.00 0.00 H new ATOM 0 HD3 ARG A 1 8.801 11.474 6.433 1.00 0.00 H new ATOM 0 HE ARG A 1 9.137 9.869 8.849 1.00 0.00 H new ATOM 0 HH11 ARG A 1 7.512 12.748 7.526 1.00 0.00 H new ATOM 0 HH12 ARG A 1 6.212 12.672 8.719 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.461 9.840 10.315 1.00 0.00 H new ATOM 0 HH22 ARG A 1 6.185 11.060 10.265 1.00 0.00 H new ATOM 25 N SER A 2 13.728 9.053 5.198 1.00 0.00 N ATOM 26 CA SER A 2 14.496 9.623 4.094 1.00 0.00 C ATOM 27 C SER A 2 13.855 10.903 3.556 1.00 0.00 C ATOM 28 O SER A 2 14.555 11.796 3.077 1.00 0.00 O ATOM 29 CB SER A 2 14.611 8.601 2.962 1.00 0.00 C ATOM 30 OG SER A 2 15.167 7.398 3.474 1.00 0.00 O ATOM 0 H SER A 2 13.427 8.089 5.054 1.00 0.00 H new ATOM 0 HA SER A 2 15.485 9.875 4.476 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.629 8.407 2.530 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.239 8.995 2.163 1.00 0.00 H new ATOM 0 HG SER A 2 15.241 6.739 2.753 1.00 0.00 H new ATOM 36 N LEU A 3 12.530 10.996 3.634 1.00 0.00 N ATOM 37 CA LEU A 3 11.825 12.174 3.136 1.00 0.00 C ATOM 38 C LEU A 3 12.333 13.442 3.818 1.00 0.00 C ATOM 39 O LEU A 3 12.456 14.489 3.183 1.00 0.00 O ATOM 40 CB LEU A 3 10.322 12.026 3.385 1.00 0.00 C ATOM 41 CG LEU A 3 9.801 10.760 2.702 1.00 0.00 C ATOM 42 CD1 LEU A 3 8.324 10.566 3.049 1.00 0.00 C ATOM 43 CD2 LEU A 3 9.945 10.894 1.184 1.00 0.00 C ATOM 0 H LEU A 3 11.927 10.277 4.034 1.00 0.00 H new ATOM 0 HA LEU A 3 12.013 12.256 2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.125 11.979 4.456 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.794 12.899 3.002 1.00 0.00 H new ATOM 0 HG LEU A 3 10.378 9.903 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.951 9.664 2.563 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.214 10.468 4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.753 11.427 2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.573 9.990 0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.370 11.753 0.838 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.995 11.035 0.929 1.00 0.00 H new ATOM 55 N LEU A 4 12.624 13.346 5.112 1.00 0.00 N ATOM 56 CA LEU A 4 13.123 14.495 5.859 1.00 0.00 C ATOM 57 C LEU A 4 14.426 15.005 5.250 1.00 0.00 C ATOM 58 O LEU A 4 14.631 16.212 5.117 1.00 0.00 O ATOM 59 CB LEU A 4 13.350 14.099 7.321 1.00 0.00 C ATOM 60 CG LEU A 4 13.643 15.346 8.167 1.00 0.00 C ATOM 61 CD1 LEU A 4 13.186 15.109 9.610 1.00 0.00 C ATOM 62 CD2 LEU A 4 15.149 15.641 8.154 1.00 0.00 C ATOM 0 H LEU A 4 12.524 12.492 5.661 1.00 0.00 H new ATOM 0 HA LEU A 4 12.383 15.294 5.810 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.469 13.587 7.708 1.00 0.00 H new ATOM 0 HB3 LEU A 4 14.183 13.399 7.391 1.00 0.00 H new ATOM 0 HG LEU A 4 13.103 16.195 7.748 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.395 15.996 10.208 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.115 14.906 9.624 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.722 14.256 10.026 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.351 16.527 8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.690 14.790 8.568 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.477 15.816 7.129 1.00 0.00 H new ATOM 74 N GLU A 5 15.293 14.077 4.854 1.00 0.00 N ATOM 75 CA GLU A 5 16.575 14.443 4.260 1.00 0.00 C ATOM 76 C GLU A 5 16.378 15.221 2.959 1.00 0.00 C ATOM 77 O GLU A 5 17.139 16.140 2.659 1.00 0.00 O ATOM 78 CB GLU A 5 17.399 13.181 3.997 1.00 0.00 C ATOM 79 CG GLU A 5 17.706 12.493 5.333 1.00 0.00 C ATOM 80 CD GLU A 5 18.597 11.259 5.148 1.00 0.00 C ATOM 81 OE1 GLU A 5 18.798 10.833 4.023 1.00 0.00 O ATOM 82 OE2 GLU A 5 19.069 10.754 6.153 1.00 0.00 O ATOM 0 H GLU A 5 15.133 13.073 4.933 1.00 0.00 H new ATOM 0 HA GLU A 5 17.108 15.087 4.960 1.00 0.00 H new ATOM 0 HB2 GLU A 5 16.850 12.503 3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 5 18.326 13.438 3.485 1.00 0.00 H new ATOM 0 HG2 GLU A 5 18.199 13.200 6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 5 16.773 12.198 5.813 1.00 0.00 H new ATOM 89 N GLY A 6 15.359 14.849 2.188 1.00 0.00 N ATOM 90 CA GLY A 6 15.029 15.579 0.969 1.00 0.00 C ATOM 91 C GLY A 6 15.982 15.240 -0.174 1.00 0.00 C ATOM 92 O GLY A 6 16.301 16.100 -0.996 1.00 0.00 O ATOM 0 H GLY A 6 14.752 14.053 2.384 1.00 0.00 H new ATOM 0 HA2 GLY A 6 14.007 15.345 0.671 1.00 0.00 H new ATOM 0 HA3 GLY A 6 15.066 16.650 1.166 1.00 0.00 H new ATOM 96 N GLU A 7 16.437 13.990 -0.229 1.00 0.00 N ATOM 97 CA GLU A 7 17.322 13.546 -1.305 1.00 0.00 C ATOM 98 C GLU A 7 16.708 12.367 -2.057 1.00 0.00 C ATOM 99 O GLU A 7 15.752 11.750 -1.587 1.00 0.00 O ATOM 100 CB GLU A 7 18.692 13.157 -0.737 1.00 0.00 C ATOM 101 CG GLU A 7 18.556 11.977 0.237 1.00 0.00 C ATOM 102 CD GLU A 7 19.894 11.632 0.903 1.00 0.00 C ATOM 103 OE1 GLU A 7 20.906 12.223 0.557 1.00 0.00 O ATOM 104 OE2 GLU A 7 19.885 10.763 1.758 1.00 0.00 O ATOM 0 H GLU A 7 16.209 13.269 0.455 1.00 0.00 H new ATOM 0 HA GLU A 7 17.452 14.370 -2.006 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.366 12.889 -1.550 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.135 14.010 -0.224 1.00 0.00 H new ATOM 0 HG2 GLU A 7 17.821 12.221 1.004 1.00 0.00 H new ATOM 0 HG3 GLU A 7 18.181 11.105 -0.298 1.00 0.00 H new ATOM 111 N ILE A 8 17.263 12.063 -3.225 1.00 0.00 N ATOM 112 CA ILE A 8 16.753 10.962 -4.038 1.00 0.00 C ATOM 113 C ILE A 8 16.890 9.648 -3.263 1.00 0.00 C ATOM 114 O ILE A 8 17.700 9.577 -2.337 1.00 0.00 O ATOM 115 CB ILE A 8 17.454 10.880 -5.417 1.00 0.00 C ATOM 116 CG1 ILE A 8 18.883 10.302 -5.340 1.00 0.00 C ATOM 117 CG2 ILE A 8 17.502 12.260 -6.081 1.00 0.00 C ATOM 118 CD1 ILE A 8 19.797 11.150 -4.451 1.00 0.00 C ATOM 0 H ILE A 8 18.059 12.557 -3.628 1.00 0.00 H new ATOM 0 HA ILE A 8 15.699 11.148 -4.242 1.00 0.00 H new ATOM 0 HB ILE A 8 16.856 10.194 -6.017 1.00 0.00 H new ATOM 0 HG12 ILE A 8 18.842 9.284 -4.952 1.00 0.00 H new ATOM 0 HG13 ILE A 8 19.305 10.244 -6.343 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.998 12.181 -7.048 1.00 0.00 H new ATOM 0 HG22 ILE A 8 16.487 12.631 -6.223 1.00 0.00 H new ATOM 0 HG23 ILE A 8 18.055 12.951 -5.445 1.00 0.00 H new ATOM 0 HD11 ILE A 8 20.793 10.707 -4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 8 19.860 12.161 -4.854 1.00 0.00 H new ATOM 0 HD13 ILE A 8 19.390 11.187 -3.441 1.00 0.00 H new ATOM 130 N PRO A 9 16.127 8.628 -3.596 1.00 0.00 N ATOM 131 CA PRO A 9 16.247 7.317 -2.895 1.00 0.00 C ATOM 132 C PRO A 9 17.423 6.499 -3.421 1.00 0.00 C ATOM 133 O PRO A 9 17.246 5.551 -4.186 1.00 0.00 O ATOM 134 CB PRO A 9 14.914 6.626 -3.188 1.00 0.00 C ATOM 135 CG PRO A 9 14.460 7.179 -4.496 1.00 0.00 C ATOM 136 CD PRO A 9 15.075 8.575 -4.633 1.00 0.00 C ATOM 0 HA PRO A 9 16.439 7.432 -1.828 1.00 0.00 H new ATOM 0 HB2 PRO A 9 15.036 5.544 -3.240 1.00 0.00 H new ATOM 0 HB3 PRO A 9 14.186 6.828 -2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 9 14.777 6.536 -5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.372 7.232 -4.535 1.00 0.00 H new ATOM 0 HD2 PRO A 9 15.493 8.727 -5.628 1.00 0.00 H new ATOM 0 HD3 PRO A 9 14.328 9.353 -4.478 1.00 0.00 H new ATOM 144 N PHE A 10 18.628 6.878 -3.003 1.00 0.00 N ATOM 145 CA PHE A 10 19.827 6.132 -3.377 1.00 0.00 C ATOM 146 C PHE A 10 19.735 4.700 -2.833 1.00 0.00 C ATOM 147 O PHE A 10 18.887 4.427 -1.982 1.00 0.00 O ATOM 148 CB PHE A 10 21.089 6.850 -2.848 1.00 0.00 C ATOM 149 CG PHE A 10 22.023 7.330 -3.936 1.00 0.00 C ATOM 150 CD1 PHE A 10 21.519 8.038 -5.034 1.00 0.00 C ATOM 151 CD2 PHE A 10 23.395 7.065 -3.846 1.00 0.00 C ATOM 152 CE1 PHE A 10 22.386 8.482 -6.039 1.00 0.00 C ATOM 153 CE2 PHE A 10 24.262 7.508 -4.852 1.00 0.00 C ATOM 154 CZ PHE A 10 23.757 8.216 -5.948 1.00 0.00 C ATOM 0 H PHE A 10 18.800 7.690 -2.410 1.00 0.00 H new ATOM 0 HA PHE A 10 19.900 6.084 -4.463 1.00 0.00 H new ATOM 0 HB2 PHE A 10 20.783 7.704 -2.243 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.632 6.172 -2.190 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.461 8.242 -5.105 1.00 0.00 H new ATOM 0 HD2 PHE A 10 23.785 6.518 -3.000 1.00 0.00 H new ATOM 0 HE1 PHE A 10 21.997 9.030 -6.885 1.00 0.00 H new ATOM 0 HE2 PHE A 10 25.320 7.303 -4.782 1.00 0.00 H new ATOM 0 HZ PHE A 10 24.426 8.557 -6.724 1.00 0.00 H new ATOM 164 N PRO A 11 20.563 3.787 -3.298 1.00 0.00 N ATOM 165 CA PRO A 11 20.528 2.377 -2.802 1.00 0.00 C ATOM 166 C PRO A 11 21.261 2.223 -1.463 1.00 0.00 C ATOM 167 O PRO A 11 22.493 2.174 -1.451 1.00 0.00 O ATOM 168 CB PRO A 11 21.257 1.601 -3.899 1.00 0.00 C ATOM 169 CG PRO A 11 22.237 2.566 -4.473 1.00 0.00 C ATOM 170 CD PRO A 11 21.620 3.957 -4.319 1.00 0.00 C ATOM 0 HA PRO A 11 19.512 2.029 -2.618 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.760 0.723 -3.493 1.00 0.00 H new ATOM 0 HB3 PRO A 11 20.561 1.246 -4.660 1.00 0.00 H new ATOM 0 HG2 PRO A 11 23.192 2.506 -3.951 1.00 0.00 H new ATOM 0 HG3 PRO A 11 22.432 2.342 -5.522 1.00 0.00 H new ATOM 0 HD2 PRO A 11 22.364 4.687 -4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 11 21.206 4.313 -5.262 1.00 0.00 H new ATOM 178 N PRO A 12 20.564 2.118 -0.347 1.00 0.00 N ATOM 179 CA PRO A 12 21.235 2.085 0.990 1.00 0.00 C ATOM 180 C PRO A 12 22.296 0.990 1.086 1.00 0.00 C ATOM 181 O PRO A 12 23.489 1.275 1.129 1.00 0.00 O ATOM 182 CB PRO A 12 20.099 1.847 1.995 1.00 0.00 C ATOM 183 CG PRO A 12 18.944 1.361 1.189 1.00 0.00 C ATOM 184 CD PRO A 12 19.103 1.987 -0.192 1.00 0.00 C ATOM 0 HA PRO A 12 21.774 3.013 1.182 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.389 1.113 2.747 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.847 2.765 2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.942 0.273 1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 12 17.999 1.656 1.645 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.672 1.357 -0.970 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.605 2.955 -0.253 1.00 0.00 H new ATOM 192 N THR A 13 21.858 -0.263 1.094 1.00 0.00 N ATOM 193 CA THR A 13 22.776 -1.383 1.310 1.00 0.00 C ATOM 194 C THR A 13 23.917 -1.428 0.286 1.00 0.00 C ATOM 195 O THR A 13 24.955 -2.035 0.549 1.00 0.00 O ATOM 196 CB THR A 13 22.002 -2.702 1.255 1.00 0.00 C ATOM 197 OG1 THR A 13 21.431 -2.860 -0.036 1.00 0.00 O ATOM 198 CG2 THR A 13 20.894 -2.700 2.310 1.00 0.00 C ATOM 0 H THR A 13 20.884 -0.531 0.955 1.00 0.00 H new ATOM 0 HA THR A 13 23.225 -1.237 2.293 1.00 0.00 H new ATOM 0 HB THR A 13 22.684 -3.528 1.456 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.936 -3.705 -0.074 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.347 -3.642 2.265 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.335 -2.583 3.300 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.210 -1.874 2.117 1.00 0.00 H new ATOM 206 N SER A 14 23.769 -0.740 -0.844 1.00 0.00 N ATOM 207 CA SER A 14 24.739 -0.861 -1.929 1.00 0.00 C ATOM 208 C SER A 14 25.934 0.030 -1.635 1.00 0.00 C ATOM 209 O SER A 14 27.085 -0.406 -1.654 1.00 0.00 O ATOM 210 CB SER A 14 24.107 -0.455 -3.259 1.00 0.00 C ATOM 211 OG SER A 14 22.933 -1.228 -3.473 1.00 0.00 O ATOM 0 H SER A 14 22.997 -0.101 -1.031 1.00 0.00 H new ATOM 0 HA SER A 14 25.063 -1.899 -2.002 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.861 0.607 -3.250 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.814 -0.611 -4.074 1.00 0.00 H new ATOM 0 HG SER A 14 22.585 -1.052 -4.372 1.00 0.00 H new ATOM 217 N ILE A 15 25.635 1.281 -1.315 1.00 0.00 N ATOM 218 CA ILE A 15 26.669 2.211 -0.881 1.00 0.00 C ATOM 219 C ILE A 15 27.322 1.681 0.393 1.00 0.00 C ATOM 220 O ILE A 15 28.542 1.719 0.539 1.00 0.00 O ATOM 221 CB ILE A 15 26.063 3.594 -0.613 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.286 4.099 -1.838 1.00 0.00 C ATOM 223 CG2 ILE A 15 27.181 4.583 -0.272 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.189 4.186 -3.075 1.00 0.00 C ATOM 0 H ILE A 15 24.694 1.673 -1.347 1.00 0.00 H new ATOM 0 HA ILE A 15 27.418 2.304 -1.668 1.00 0.00 H new ATOM 0 HB ILE A 15 25.371 3.513 0.225 1.00 0.00 H new ATOM 0 HG12 ILE A 15 24.450 3.430 -2.042 1.00 0.00 H new ATOM 0 HG13 ILE A 15 24.864 5.081 -1.624 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.751 5.566 -0.081 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.711 4.240 0.616 1.00 0.00 H new ATOM 0 HG23 ILE A 15 27.877 4.647 -1.108 1.00 0.00 H new ATOM 0 HD11 ILE A 15 25.609 4.547 -3.924 1.00 0.00 H new ATOM 0 HD12 ILE A 15 27.010 4.875 -2.878 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.590 3.198 -3.303 1.00 0.00 H new ATOM 236 N LEU A 16 26.504 1.142 1.296 1.00 0.00 N ATOM 237 CA LEU A 16 27.024 0.595 2.543 1.00 0.00 C ATOM 238 C LEU A 16 27.975 -0.570 2.270 1.00 0.00 C ATOM 239 O LEU A 16 28.994 -0.718 2.941 1.00 0.00 O ATOM 240 CB LEU A 16 25.872 0.120 3.430 1.00 0.00 C ATOM 241 CG LEU A 16 25.009 1.316 3.839 1.00 0.00 C ATOM 242 CD1 LEU A 16 23.739 0.819 4.531 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.797 2.201 4.808 1.00 0.00 C ATOM 0 H LEU A 16 25.492 1.074 1.188 1.00 0.00 H new ATOM 0 HA LEU A 16 27.575 1.383 3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.266 -0.612 2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 16 26.264 -0.378 4.317 1.00 0.00 H new ATOM 0 HG LEU A 16 24.740 1.889 2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.126 1.672 4.822 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.177 0.184 3.847 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.009 0.247 5.419 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.185 3.054 5.101 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.063 1.624 5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 16 26.705 2.556 4.320 1.00 0.00 H new ATOM 255 N LEU A 17 27.656 -1.380 1.265 1.00 0.00 N ATOM 256 CA LEU A 17 28.458 -2.561 0.964 1.00 0.00 C ATOM 257 C LEU A 17 29.859 -2.150 0.529 1.00 0.00 C ATOM 258 O LEU A 17 30.858 -2.694 1.002 1.00 0.00 O ATOM 259 CB LEU A 17 27.789 -3.374 -0.147 1.00 0.00 C ATOM 260 CG LEU A 17 28.461 -4.746 -0.267 1.00 0.00 C ATOM 261 CD1 LEU A 17 27.465 -5.759 -0.835 1.00 0.00 C ATOM 262 CD2 LEU A 17 29.669 -4.652 -1.204 1.00 0.00 C ATOM 0 H LEU A 17 26.854 -1.242 0.650 1.00 0.00 H new ATOM 0 HA LEU A 17 28.533 -3.173 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.728 -3.497 0.069 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.862 -2.840 -1.094 1.00 0.00 H new ATOM 0 HG LEU A 17 28.790 -5.068 0.721 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.946 -6.734 -0.919 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.604 -5.835 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.135 -5.431 -1.821 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.143 -5.630 -1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.340 -4.325 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.385 -3.934 -0.804 1.00 0.00 H new ATOM 274 N LEU A 18 29.926 -1.164 -0.356 1.00 0.00 N ATOM 275 CA LEU A 18 31.210 -0.665 -0.830 1.00 0.00 C ATOM 276 C LEU A 18 32.027 -0.139 0.345 1.00 0.00 C ATOM 277 O LEU A 18 33.221 -0.418 0.459 1.00 0.00 O ATOM 278 CB LEU A 18 30.993 0.454 -1.852 1.00 0.00 C ATOM 279 CG LEU A 18 32.337 0.885 -2.439 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.867 -0.214 -3.362 1.00 0.00 C ATOM 281 CD2 LEU A 18 32.151 2.175 -3.242 1.00 0.00 C ATOM 0 H LEU A 18 29.113 -0.697 -0.758 1.00 0.00 H new ATOM 0 HA LEU A 18 31.752 -1.481 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.332 0.110 -2.647 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.504 1.304 -1.376 1.00 0.00 H new ATOM 0 HG LEU A 18 33.048 1.056 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.825 0.093 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.998 -1.135 -2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.156 -0.385 -4.170 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.109 2.484 -3.661 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.440 2.001 -4.050 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.772 2.960 -2.587 1.00 0.00 H new ATOM 293 N LEU A 19 31.367 0.592 1.237 1.00 0.00 N ATOM 294 CA LEU A 19 32.045 1.133 2.409 1.00 0.00 C ATOM 295 C LEU A 19 32.594 0.010 3.287 1.00 0.00 C ATOM 296 O LEU A 19 33.700 0.112 3.816 1.00 0.00 O ATOM 297 CB LEU A 19 31.079 1.998 3.223 1.00 0.00 C ATOM 298 CG LEU A 19 30.658 3.214 2.396 1.00 0.00 C ATOM 299 CD1 LEU A 19 29.524 3.952 3.112 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.850 4.159 2.235 1.00 0.00 C ATOM 0 H LEU A 19 30.375 0.821 1.173 1.00 0.00 H new ATOM 0 HA LEU A 19 32.879 1.746 2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.202 1.415 3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 19 31.556 2.322 4.148 1.00 0.00 H new ATOM 0 HG LEU A 19 30.317 2.883 1.415 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.224 4.818 2.522 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.672 3.282 3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.867 4.282 4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.550 5.026 1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 19 32.189 4.488 3.217 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.661 3.638 1.727 1.00 0.00 H new ATOM 312 N ALA A 20 31.838 -1.077 3.406 1.00 0.00 N ATOM 313 CA ALA A 20 32.240 -2.175 4.278 1.00 0.00 C ATOM 314 C ALA A 20 33.553 -2.786 3.799 1.00 0.00 C ATOM 315 O ALA A 20 34.499 -2.940 4.572 1.00 0.00 O ATOM 316 CB ALA A 20 31.153 -3.250 4.300 1.00 0.00 C ATOM 0 H ALA A 20 30.955 -1.221 2.916 1.00 0.00 H new ATOM 0 HA ALA A 20 32.381 -1.781 5.285 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.461 -4.066 4.953 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.223 -2.820 4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 20 30.999 -3.632 3.291 1.00 0.00 H new ATOM 322 N CYS A 21 33.622 -3.084 2.507 1.00 0.00 N ATOM 323 CA CYS A 21 34.796 -3.745 1.954 1.00 0.00 C ATOM 324 C CYS A 21 36.029 -2.870 2.135 1.00 0.00 C ATOM 325 O CYS A 21 37.039 -3.305 2.689 1.00 0.00 O ATOM 326 CB CYS A 21 34.585 -4.035 0.467 1.00 0.00 C ATOM 327 SG CYS A 21 33.247 -5.238 0.271 1.00 0.00 S ATOM 0 H CYS A 21 32.887 -2.881 1.830 1.00 0.00 H new ATOM 0 HA CYS A 21 34.947 -4.685 2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.341 -3.114 -0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.504 -4.422 0.027 1.00 0.00 H new ATOM 0 HG CYS A 21 32.102 -4.644 0.436 1.00 0.00 H new ATOM 333 N ILE A 22 35.924 -1.619 1.705 1.00 0.00 N ATOM 334 CA ILE A 22 37.066 -0.712 1.764 1.00 0.00 C ATOM 335 C ILE A 22 37.541 -0.498 3.203 1.00 0.00 C ATOM 336 O ILE A 22 38.737 -0.364 3.451 1.00 0.00 O ATOM 337 CB ILE A 22 36.715 0.626 1.101 1.00 0.00 C ATOM 338 CG1 ILE A 22 37.967 1.503 1.028 1.00 0.00 C ATOM 339 CG2 ILE A 22 35.620 1.352 1.887 1.00 0.00 C ATOM 340 CD1 ILE A 22 38.950 0.911 0.017 1.00 0.00 C ATOM 0 H ILE A 22 35.073 -1.212 1.317 1.00 0.00 H new ATOM 0 HA ILE A 22 37.889 -1.171 1.215 1.00 0.00 H new ATOM 0 HB ILE A 22 36.343 0.430 0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.696 2.518 0.736 1.00 0.00 H new ATOM 0 HG13 ILE A 22 38.435 1.568 2.010 1.00 0.00 H new ATOM 0 HG21 ILE A 22 35.388 2.298 1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.724 0.732 1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 22 35.967 1.544 2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 22 39.841 1.537 -0.034 1.00 0.00 H new ATOM 0 HD12 ILE A 22 39.231 -0.095 0.329 1.00 0.00 H new ATOM 0 HD13 ILE A 22 38.480 0.869 -0.966 1.00 0.00 H new ATOM 352 N PHE A 23 36.613 -0.511 4.154 1.00 0.00 N ATOM 353 CA PHE A 23 36.954 -0.271 5.550 1.00 0.00 C ATOM 354 C PHE A 23 37.895 -1.353 6.067 1.00 0.00 C ATOM 355 O PHE A 23 38.983 -1.062 6.568 1.00 0.00 O ATOM 356 CB PHE A 23 35.670 -0.256 6.382 1.00 0.00 C ATOM 357 CG PHE A 23 35.876 0.096 7.835 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.049 1.432 8.216 1.00 0.00 C ATOM 359 CD2 PHE A 23 35.879 -0.914 8.805 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.225 1.758 9.567 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.057 -0.589 10.155 1.00 0.00 C ATOM 362 CZ PHE A 23 36.229 0.747 10.536 1.00 0.00 C ATOM 0 H PHE A 23 35.622 -0.685 3.984 1.00 0.00 H new ATOM 0 HA PHE A 23 37.461 0.690 5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 23 34.974 0.459 5.942 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.200 -1.238 6.321 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.047 2.211 7.468 1.00 0.00 H new ATOM 0 HD2 PHE A 23 35.744 -1.944 8.511 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.358 2.789 9.861 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.062 -1.369 10.902 1.00 0.00 H new ATOM 0 HZ PHE A 23 36.365 0.998 11.578 1.00 0.00 H new ATOM 372 N LEU A 24 37.494 -2.606 5.891 1.00 0.00 N ATOM 373 CA LEU A 24 38.272 -3.719 6.428 1.00 0.00 C ATOM 374 C LEU A 24 39.669 -3.754 5.818 1.00 0.00 C ATOM 375 O LEU A 24 40.668 -3.859 6.530 1.00 0.00 O ATOM 376 CB LEU A 24 37.561 -5.047 6.159 1.00 0.00 C ATOM 377 CG LEU A 24 36.471 -5.271 7.210 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.200 -4.523 6.806 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.168 -6.768 7.316 1.00 0.00 C ATOM 0 H LEU A 24 36.648 -2.876 5.389 1.00 0.00 H new ATOM 0 HA LEU A 24 38.365 -3.572 7.504 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.122 -5.040 5.161 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.279 -5.867 6.185 1.00 0.00 H new ATOM 0 HG LEU A 24 36.817 -4.897 8.173 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.428 -4.686 7.558 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.414 -3.457 6.731 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.851 -4.892 5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.392 -6.930 8.064 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.824 -7.139 6.350 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.072 -7.302 7.609 1.00 0.00 H new ATOM 391 N ILE A 25 39.738 -3.628 4.497 1.00 0.00 N ATOM 392 CA ILE A 25 41.019 -3.716 3.803 1.00 0.00 C ATOM 393 C ILE A 25 41.956 -2.595 4.250 1.00 0.00 C ATOM 394 O ILE A 25 43.132 -2.834 4.518 1.00 0.00 O ATOM 395 CB ILE A 25 40.803 -3.656 2.285 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.843 -4.772 1.839 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.137 -3.812 1.547 1.00 0.00 C ATOM 398 CD1 ILE A 25 40.368 -6.167 2.216 1.00 0.00 C ATOM 0 H ILE A 25 38.933 -3.467 3.891 1.00 0.00 H new ATOM 0 HA ILE A 25 41.483 -4.669 4.056 1.00 0.00 H new ATOM 0 HB ILE A 25 40.370 -2.686 2.041 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.867 -4.616 2.298 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.700 -4.718 0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.965 -3.767 0.472 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.811 -3.008 1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.584 -4.772 1.803 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.659 -6.925 1.882 1.00 0.00 H new ATOM 0 HD12 ILE A 25 41.332 -6.335 1.736 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.486 -6.231 3.298 1.00 0.00 H new ATOM 410 N LYS A 26 41.430 -1.379 4.354 1.00 0.00 N ATOM 411 CA LYS A 26 42.262 -0.225 4.670 1.00 0.00 C ATOM 412 C LYS A 26 42.962 -0.406 6.014 1.00 0.00 C ATOM 413 O LYS A 26 44.138 -0.073 6.158 1.00 0.00 O ATOM 414 CB LYS A 26 41.401 1.041 4.707 1.00 0.00 C ATOM 415 CG LYS A 26 42.297 2.269 4.882 1.00 0.00 C ATOM 416 CD LYS A 26 41.428 3.523 5.001 1.00 0.00 C ATOM 417 CE LYS A 26 42.324 4.764 5.021 1.00 0.00 C ATOM 418 NZ LYS A 26 41.515 5.952 5.414 1.00 0.00 N ATOM 0 H LYS A 26 40.440 -1.168 4.225 1.00 0.00 H new ATOM 0 HA LYS A 26 43.022 -0.131 3.895 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.825 1.128 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.685 0.982 5.527 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.916 2.157 5.772 1.00 0.00 H new ATOM 0 HG3 LYS A 26 42.974 2.362 4.033 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.732 3.577 4.164 1.00 0.00 H new ATOM 0 HD3 LYS A 26 40.829 3.479 5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.146 4.622 5.723 1.00 0.00 H new ATOM 0 HE3 LYS A 26 42.768 4.922 4.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.122 6.796 5.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.746 6.090 4.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.112 5.800 6.360 1.00 0.00 H new ATOM 432 N ILE A 27 42.233 -0.931 6.993 1.00 0.00 N ATOM 433 CA ILE A 27 42.794 -1.107 8.330 1.00 0.00 C ATOM 434 C ILE A 27 43.919 -2.143 8.317 1.00 0.00 C ATOM 435 O ILE A 27 45.003 -1.896 8.846 1.00 0.00 O ATOM 436 CB ILE A 27 41.695 -1.528 9.316 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.588 -0.470 9.322 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.270 -1.646 10.732 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.393 -0.975 10.132 1.00 0.00 C ATOM 0 H ILE A 27 41.266 -1.239 6.890 1.00 0.00 H new ATOM 0 HA ILE A 27 43.212 -0.154 8.653 1.00 0.00 H new ATOM 0 HB ILE A 27 41.295 -2.493 9.006 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.963 0.459 9.751 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.279 -0.248 8.301 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.481 -1.945 11.422 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.063 -2.394 10.742 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.676 -0.683 11.041 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.608 -0.218 10.133 1.00 0.00 H new ATOM 0 HD12 ILE A 27 39.012 -1.893 9.684 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.706 -1.174 11.157 1.00 0.00 H new ATOM 451 N LEU A 28 43.657 -3.296 7.712 1.00 0.00 N ATOM 452 CA LEU A 28 44.627 -4.387 7.728 1.00 0.00 C ATOM 453 C LEU A 28 45.929 -3.975 7.049 1.00 0.00 C ATOM 454 O LEU A 28 47.018 -4.271 7.543 1.00 0.00 O ATOM 455 CB LEU A 28 44.047 -5.612 7.018 1.00 0.00 C ATOM 456 CG LEU A 28 42.755 -6.054 7.711 1.00 0.00 C ATOM 457 CD1 LEU A 28 42.118 -7.197 6.920 1.00 0.00 C ATOM 458 CD2 LEU A 28 43.070 -6.538 9.128 1.00 0.00 C ATOM 0 H LEU A 28 42.793 -3.499 7.210 1.00 0.00 H new ATOM 0 HA LEU A 28 44.842 -4.632 8.768 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.847 -5.376 5.973 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.772 -6.426 7.028 1.00 0.00 H new ATOM 0 HG LEU A 28 42.066 -5.211 7.759 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.198 -7.512 7.413 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.890 -6.858 5.910 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.811 -8.037 6.873 1.00 0.00 H new ATOM 0 HD21 LEU A 28 42.149 -6.852 9.619 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.760 -7.380 9.080 1.00 0.00 H new ATOM 0 HD23 LEU A 28 43.526 -5.727 9.696 1.00 0.00 H new ATOM 470 N ALA A 29 45.811 -3.291 5.918 1.00 0.00 N ATOM 471 CA ALA A 29 46.985 -2.860 5.167 1.00 0.00 C ATOM 472 C ALA A 29 47.756 -1.778 5.917 1.00 0.00 C ATOM 473 O ALA A 29 48.987 -1.759 5.904 1.00 0.00 O ATOM 474 CB ALA A 29 46.561 -2.327 3.797 1.00 0.00 C ATOM 0 H ALA A 29 44.919 -3.023 5.501 1.00 0.00 H new ATOM 0 HA ALA A 29 47.638 -3.723 5.041 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.443 -2.007 3.242 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.049 -3.114 3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 29 45.888 -1.480 3.929 1.00 0.00 H new ATOM 480 N ALA A 30 47.027 -0.877 6.570 1.00 0.00 N ATOM 481 CA ALA A 30 47.655 0.241 7.275 1.00 0.00 C ATOM 482 C ALA A 30 48.666 0.998 6.399 1.00 0.00 C ATOM 483 O ALA A 30 49.509 1.731 6.918 1.00 0.00 O ATOM 484 CB ALA A 30 48.365 -0.274 8.528 1.00 0.00 C ATOM 0 H ALA A 30 46.009 -0.897 6.627 1.00 0.00 H new ATOM 0 HA ALA A 30 46.861 0.938 7.542 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.832 0.561 9.051 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.640 -0.754 9.185 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.130 -0.996 8.242 1.00 0.00 H new ATOM 490 N SER A 31 48.572 0.847 5.078 1.00 0.00 N ATOM 491 CA SER A 31 49.508 1.508 4.175 1.00 0.00 C ATOM 492 C SER A 31 49.502 3.018 4.398 1.00 0.00 C ATOM 493 O SER A 31 50.553 3.659 4.377 1.00 0.00 O ATOM 494 CB SER A 31 49.131 1.206 2.723 1.00 0.00 C ATOM 495 OG SER A 31 49.073 -0.203 2.540 1.00 0.00 O ATOM 0 H SER A 31 47.864 0.278 4.615 1.00 0.00 H new ATOM 0 HA SER A 31 50.509 1.128 4.381 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.168 1.656 2.483 1.00 0.00 H new ATOM 0 HB3 SER A 31 49.864 1.643 2.045 1.00 0.00 H new ATOM 0 HG SER A 31 48.830 -0.403 1.612 1.00 0.00 H new ATOM 501 N ALA A 32 48.322 3.580 4.643 1.00 0.00 N ATOM 502 CA ALA A 32 48.202 5.020 4.830 1.00 0.00 C ATOM 503 C ALA A 32 49.027 5.485 6.027 1.00 0.00 C ATOM 504 O ALA A 32 49.804 6.433 5.924 1.00 0.00 O ATOM 505 CB ALA A 32 46.734 5.396 5.045 1.00 0.00 C ATOM 0 H ALA A 32 47.444 3.065 4.716 1.00 0.00 H new ATOM 0 HA ALA A 32 48.580 5.513 3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.651 6.474 5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 32 46.150 5.097 4.174 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.354 4.886 5.930 1.00 0.00 H new ATOM 511 N LEU A 33 48.878 4.798 7.155 1.00 0.00 N ATOM 512 CA LEU A 33 49.581 5.191 8.371 1.00 0.00 C ATOM 513 C LEU A 33 51.093 5.155 8.164 1.00 0.00 C ATOM 514 O LEU A 33 51.815 6.027 8.648 1.00 0.00 O ATOM 515 CB LEU A 33 49.196 4.258 9.521 1.00 0.00 C ATOM 516 CG LEU A 33 49.808 4.771 10.826 1.00 0.00 C ATOM 517 CD1 LEU A 33 49.102 6.060 11.249 1.00 0.00 C ATOM 518 CD2 LEU A 33 49.634 3.715 11.920 1.00 0.00 C ATOM 0 H LEU A 33 48.283 3.975 7.253 1.00 0.00 H new ATOM 0 HA LEU A 33 49.290 6.212 8.617 1.00 0.00 H new ATOM 0 HB2 LEU A 33 48.111 4.206 9.612 1.00 0.00 H new ATOM 0 HB3 LEU A 33 49.548 3.247 9.316 1.00 0.00 H new ATOM 0 HG LEU A 33 50.869 4.970 10.675 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.538 6.425 12.179 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.223 6.813 10.471 1.00 0.00 H new ATOM 0 HD13 LEU A 33 48.041 5.861 11.399 1.00 0.00 H new ATOM 0 HD21 LEU A 33 50.070 4.080 12.850 1.00 0.00 H new ATOM 0 HD22 LEU A 33 48.573 3.517 12.069 1.00 0.00 H new ATOM 0 HD23 LEU A 33 50.136 2.795 11.621 1.00 0.00 H new ATOM 530 N TRP A 34 51.566 4.144 7.443 1.00 0.00 N ATOM 531 CA TRP A 34 52.997 3.995 7.201 1.00 0.00 C ATOM 532 C TRP A 34 53.544 5.172 6.402 1.00 0.00 C ATOM 533 O TRP A 34 54.596 5.723 6.729 1.00 0.00 O ATOM 534 CB TRP A 34 53.261 2.696 6.439 1.00 0.00 C ATOM 535 CG TRP A 34 54.712 2.355 6.328 1.00 0.00 C ATOM 536 CD1 TRP A 34 55.465 2.512 5.214 1.00 0.00 C ATOM 537 CD2 TRP A 34 55.598 1.804 7.346 1.00 0.00 C ATOM 538 NE1 TRP A 34 56.755 2.095 5.483 1.00 0.00 N ATOM 539 CE2 TRP A 34 56.889 1.649 6.783 1.00 0.00 C ATOM 540 CE3 TRP A 34 55.411 1.428 8.687 1.00 0.00 C ATOM 541 CZ2 TRP A 34 57.954 1.138 7.528 1.00 0.00 C ATOM 542 CZ3 TRP A 34 56.478 0.914 9.438 1.00 0.00 C ATOM 543 CH2 TRP A 34 57.747 0.770 8.862 1.00 0.00 C ATOM 0 H TRP A 34 50.985 3.421 7.019 1.00 0.00 H new ATOM 0 HA TRP A 34 53.503 3.967 8.166 1.00 0.00 H new ATOM 0 HB2 TRP A 34 52.741 1.879 6.939 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.838 2.779 5.438 1.00 0.00 H new ATOM 0 HD1 TRP A 34 55.115 2.900 4.269 1.00 0.00 H new ATOM 0 HE1 TRP A 34 57.516 2.114 4.804 1.00 0.00 H new ATOM 0 HE3 TRP A 34 54.438 1.536 9.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 58.930 1.028 7.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 56.320 0.627 10.467 1.00 0.00 H new ATOM 0 HH2 TRP A 34 58.565 0.375 9.447 1.00 0.00 H new ATOM 554 N ALA A 35 52.824 5.554 5.353 1.00 0.00 N ATOM 555 CA ALA A 35 53.266 6.642 4.487 1.00 0.00 C ATOM 556 C ALA A 35 53.344 7.957 5.257 1.00 0.00 C ATOM 557 O ALA A 35 54.280 8.737 5.077 1.00 0.00 O ATOM 558 CB ALA A 35 52.299 6.797 3.312 1.00 0.00 C ATOM 0 H ALA A 35 51.937 5.130 5.082 1.00 0.00 H new ATOM 0 HA ALA A 35 54.261 6.397 4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 35 52.635 7.611 2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 35 52.271 5.870 2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 35 51.301 7.021 3.689 1.00 0.00 H new ATOM 564 N ALA A 36 52.358 8.198 6.114 1.00 0.00 N ATOM 565 CA ALA A 36 52.328 9.424 6.905 1.00 0.00 C ATOM 566 C ALA A 36 53.562 9.534 7.799 1.00 0.00 C ATOM 567 O ALA A 36 54.095 10.623 7.999 1.00 0.00 O ATOM 568 CB ALA A 36 51.068 9.453 7.771 1.00 0.00 C ATOM 0 H ALA A 36 51.574 7.566 6.279 1.00 0.00 H new ATOM 0 HA ALA A 36 52.323 10.270 6.217 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.052 10.371 8.359 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.186 9.416 7.132 1.00 0.00 H new ATOM 0 HB3 ALA A 36 51.067 8.593 8.441 1.00 0.00 H new ATOM 574 N ALA A 37 54.008 8.402 8.335 1.00 0.00 N ATOM 575 CA ALA A 37 55.181 8.389 9.205 1.00 0.00 C ATOM 576 C ALA A 37 56.442 8.816 8.452 1.00 0.00 C ATOM 577 O ALA A 37 57.323 9.460 9.023 1.00 0.00 O ATOM 578 CB ALA A 37 55.384 6.986 9.779 1.00 0.00 C ATOM 0 H ALA A 37 53.580 7.489 8.185 1.00 0.00 H new ATOM 0 HA ALA A 37 55.007 9.101 10.012 1.00 0.00 H new ATOM 0 HB1 ALA A 37 56.260 6.981 10.427 1.00 0.00 H new ATOM 0 HB2 ALA A 37 54.505 6.698 10.355 1.00 0.00 H new ATOM 0 HB3 ALA A 37 55.532 6.277 8.964 1.00 0.00 H new ATOM 584 N TRP A 38 56.526 8.456 7.175 1.00 0.00 N ATOM 585 CA TRP A 38 57.712 8.754 6.379 1.00 0.00 C ATOM 586 C TRP A 38 58.030 10.247 6.388 1.00 0.00 C ATOM 587 O TRP A 38 59.198 10.637 6.428 1.00 0.00 O ATOM 588 CB TRP A 38 57.501 8.288 4.938 1.00 0.00 C ATOM 589 CG TRP A 38 58.727 8.410 4.089 1.00 0.00 C ATOM 590 CD1 TRP A 38 59.737 7.512 4.050 1.00 0.00 C ATOM 591 CD2 TRP A 38 59.086 9.471 3.157 1.00 0.00 C ATOM 592 NE1 TRP A 38 60.695 7.954 3.156 1.00 0.00 N ATOM 593 CE2 TRP A 38 60.341 9.156 2.579 1.00 0.00 C ATOM 594 CE3 TRP A 38 58.455 10.663 2.762 1.00 0.00 C ATOM 595 CZ2 TRP A 38 60.946 9.997 1.642 1.00 0.00 C ATOM 596 CZ3 TRP A 38 59.060 11.509 1.820 1.00 0.00 C ATOM 597 CH2 TRP A 38 60.301 11.178 1.261 1.00 0.00 C ATOM 0 H TRP A 38 55.791 7.960 6.671 1.00 0.00 H new ATOM 0 HA TRP A 38 58.554 8.222 6.822 1.00 0.00 H new ATOM 0 HB2 TRP A 38 57.174 7.248 4.944 1.00 0.00 H new ATOM 0 HB3 TRP A 38 56.697 8.872 4.489 1.00 0.00 H new ATOM 0 HD1 TRP A 38 59.787 6.598 4.624 1.00 0.00 H new ATOM 0 HE1 TRP A 38 61.558 7.452 2.948 1.00 0.00 H new ATOM 0 HE3 TRP A 38 57.498 10.930 3.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 61.904 9.737 1.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 58.565 12.422 1.524 1.00 0.00 H new ATOM 0 HH2 TRP A 38 60.759 11.834 0.536 1.00 0.00 H new ATOM 608 N HIS A 39 56.994 11.082 6.352 1.00 0.00 N ATOM 609 CA HIS A 39 57.186 12.531 6.301 1.00 0.00 C ATOM 610 C HIS A 39 56.457 13.222 7.450 1.00 0.00 C ATOM 611 O HIS A 39 55.412 12.760 7.907 1.00 0.00 O ATOM 612 CB HIS A 39 56.665 13.075 4.970 1.00 0.00 C ATOM 613 CG HIS A 39 55.187 12.874 4.775 1.00 0.00 C ATOM 614 ND1 HIS A 39 54.644 11.639 4.459 1.00 0.00 N ATOM 615 CD2 HIS A 39 54.124 13.742 4.849 1.00 0.00 C ATOM 616 CE1 HIS A 39 53.313 11.795 4.355 1.00 0.00 C ATOM 617 NE2 HIS A 39 52.942 13.058 4.582 1.00 0.00 N ATOM 0 H HIS A 39 56.019 10.784 6.357 1.00 0.00 H new ATOM 0 HA HIS A 39 58.253 12.736 6.394 1.00 0.00 H new ATOM 0 HB2 HIS A 39 56.890 14.140 4.909 1.00 0.00 H new ATOM 0 HB3 HIS A 39 57.200 12.589 4.154 1.00 0.00 H new ATOM 0 HD1 HIS A 39 55.161 10.769 4.329 1.00 0.00 H new ATOM 0 HD2 HIS A 39 54.195 14.795 5.079 1.00 0.00 H new ATOM 0 HE1 HIS A 39 52.627 10.996 4.117 1.00 0.00 H new ATOM 625 N GLY A 40 57.019 14.336 7.909 1.00 0.00 N ATOM 626 CA GLY A 40 56.414 15.098 8.995 1.00 0.00 C ATOM 627 C GLY A 40 56.518 16.595 8.728 1.00 0.00 C ATOM 628 O GLY A 40 55.827 17.130 7.862 1.00 0.00 O ATOM 0 H GLY A 40 57.888 14.729 7.548 1.00 0.00 H new ATOM 0 HA2 GLY A 40 55.367 14.815 9.105 1.00 0.00 H new ATOM 0 HA3 GLY A 40 56.910 14.856 9.935 1.00 0.00 H new ATOM 632 N GLN A 41 57.386 17.269 9.479 1.00 0.00 N ATOM 633 CA GLN A 41 57.594 18.703 9.300 1.00 0.00 C ATOM 634 C GLN A 41 58.927 18.962 8.605 1.00 0.00 C ATOM 635 O GLN A 41 59.897 18.233 8.813 1.00 0.00 O ATOM 636 CB GLN A 41 57.581 19.406 10.659 1.00 0.00 C ATOM 637 CG GLN A 41 56.195 19.260 11.295 1.00 0.00 C ATOM 638 CD GLN A 41 56.178 19.878 12.692 1.00 0.00 C ATOM 639 OE1 GLN A 41 57.229 20.096 13.297 1.00 0.00 O ATOM 640 NE2 GLN A 41 55.034 20.177 13.244 1.00 0.00 N ATOM 0 H GLN A 41 57.954 16.847 10.214 1.00 0.00 H new ATOM 0 HA GLN A 41 56.788 19.097 8.681 1.00 0.00 H new ATOM 0 HB2 GLN A 41 58.340 18.974 11.311 1.00 0.00 H new ATOM 0 HB3 GLN A 41 57.828 20.461 10.537 1.00 0.00 H new ATOM 0 HG2 GLN A 41 55.448 19.745 10.667 1.00 0.00 H new ATOM 0 HG3 GLN A 41 55.925 18.206 11.354 1.00 0.00 H new ATOM 0 HE21 GLN A 41 54.164 19.997 12.744 1.00 0.00 H new ATOM 0 HE22 GLN A 41 55.010 20.591 14.176 1.00 0.00 H new ATOM 649 N LYS A 42 58.969 20.001 7.778 1.00 0.00 N ATOM 650 CA LYS A 42 60.182 20.323 7.036 1.00 0.00 C ATOM 651 C LYS A 42 61.295 20.770 7.990 1.00 0.00 C ATOM 652 O LYS A 42 61.003 21.339 9.042 1.00 0.00 O ATOM 653 CB LYS A 42 59.897 21.428 6.014 1.00 0.00 C ATOM 654 CG LYS A 42 59.403 22.691 6.728 1.00 0.00 C ATOM 655 CD LYS A 42 58.680 23.594 5.726 1.00 0.00 C ATOM 656 CE LYS A 42 57.702 24.504 6.473 1.00 0.00 C ATOM 657 NZ LYS A 42 58.445 25.655 7.060 1.00 0.00 N ATOM 0 H LYS A 42 58.184 20.630 7.606 1.00 0.00 H new ATOM 0 HA LYS A 42 60.512 19.427 6.511 1.00 0.00 H new ATOM 0 HB2 LYS A 42 60.801 21.651 5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 42 59.148 21.088 5.299 1.00 0.00 H new ATOM 0 HG2 LYS A 42 58.730 22.422 7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 42 60.244 23.223 7.172 1.00 0.00 H new ATOM 0 HD2 LYS A 42 59.403 24.195 5.174 1.00 0.00 H new ATOM 0 HD3 LYS A 42 58.144 22.988 4.995 1.00 0.00 H new ATOM 0 HE2 LYS A 42 56.931 24.864 5.792 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.196 23.944 7.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.781 26.274 7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 59.165 25.302 7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 58.908 26.193 6.300 1.00 0.00 H new ATOM 671 N PRO A 43 62.549 20.537 7.663 1.00 0.00 N ATOM 672 CA PRO A 43 63.680 20.971 8.530 1.00 0.00 C ATOM 673 C PRO A 43 64.190 22.360 8.159 1.00 0.00 C ATOM 674 O PRO A 43 65.388 22.633 8.239 1.00 0.00 O ATOM 675 CB PRO A 43 64.742 19.911 8.251 1.00 0.00 C ATOM 676 CG PRO A 43 64.532 19.518 6.825 1.00 0.00 C ATOM 677 CD PRO A 43 63.074 19.837 6.473 1.00 0.00 C ATOM 0 HA PRO A 43 63.398 21.049 9.580 1.00 0.00 H new ATOM 0 HB2 PRO A 43 65.745 20.307 8.407 1.00 0.00 H new ATOM 0 HB3 PRO A 43 64.630 19.055 8.917 1.00 0.00 H new ATOM 0 HG2 PRO A 43 65.213 20.064 6.172 1.00 0.00 H new ATOM 0 HG3 PRO A 43 64.738 18.457 6.685 1.00 0.00 H new ATOM 0 HD2 PRO A 43 63.009 20.464 5.583 1.00 0.00 H new ATOM 0 HD3 PRO A 43 62.508 18.929 6.265 1.00 0.00 H new ATOM 685 N GLY A 44 63.276 23.236 7.754 1.00 0.00 N ATOM 686 CA GLY A 44 63.655 24.581 7.339 1.00 0.00 C ATOM 687 C GLY A 44 63.840 25.497 8.544 1.00 0.00 C ATOM 688 O GLY A 44 63.656 25.081 9.688 1.00 0.00 O ATOM 0 H GLY A 44 62.276 23.041 7.705 1.00 0.00 H new ATOM 0 HA2 GLY A 44 64.580 24.540 6.764 1.00 0.00 H new ATOM 0 HA3 GLY A 44 62.889 24.991 6.681 1.00 0.00 H new ATOM 692 N THR A 45 64.204 26.749 8.278 1.00 0.00 N ATOM 693 CA THR A 45 64.419 27.728 9.339 1.00 0.00 C ATOM 694 C THR A 45 63.542 28.956 9.116 1.00 0.00 C ATOM 695 O THR A 45 63.368 29.408 7.984 1.00 0.00 O ATOM 696 CB THR A 45 65.891 28.149 9.368 1.00 0.00 C ATOM 697 OG1 THR A 45 66.709 26.993 9.470 1.00 0.00 O ATOM 698 CG2 THR A 45 66.142 29.063 10.569 1.00 0.00 C ATOM 0 H THR A 45 64.356 27.109 7.336 1.00 0.00 H new ATOM 0 HA THR A 45 64.152 27.271 10.292 1.00 0.00 H new ATOM 0 HB THR A 45 66.133 28.687 8.451 1.00 0.00 H new ATOM 0 HG1 THR A 45 67.652 27.260 9.487 1.00 0.00 H new ATOM 0 HG21 THR A 45 67.190 29.361 10.587 1.00 0.00 H new ATOM 0 HG22 THR A 45 65.514 29.950 10.488 1.00 0.00 H new ATOM 0 HG23 THR A 45 65.901 28.530 11.489 1.00 0.00 H new ATOM 706 N HIS A 46 62.992 29.490 10.202 1.00 0.00 N ATOM 707 CA HIS A 46 62.137 30.668 10.112 1.00 0.00 C ATOM 708 C HIS A 46 62.889 31.829 9.469 1.00 0.00 C ATOM 709 O HIS A 46 62.387 32.368 8.497 1.00 0.00 O ATOM 710 CB HIS A 46 61.661 31.076 11.507 1.00 0.00 C ATOM 711 CG HIS A 46 60.793 30.041 12.169 1.00 0.00 C ATOM 712 ND1 HIS A 46 61.315 29.053 12.990 1.00 0.00 N ATOM 713 CD2 HIS A 46 59.436 29.826 12.140 1.00 0.00 C ATOM 714 CE1 HIS A 46 60.289 28.297 13.417 1.00 0.00 C ATOM 715 NE2 HIS A 46 59.121 28.724 12.930 1.00 0.00 N ATOM 716 OXT HIS A 46 63.957 32.159 9.957 1.00 0.00 O ATOM 0 H HIS A 46 63.122 29.129 11.147 1.00 0.00 H new ATOM 0 HA HIS A 46 61.275 30.421 9.492 1.00 0.00 H new ATOM 0 HB2 HIS A 46 62.529 31.268 12.137 1.00 0.00 H new ATOM 0 HB3 HIS A 46 61.107 32.012 11.434 1.00 0.00 H new ATOM 0 HD2 HIS A 46 58.723 30.421 11.589 1.00 0.00 H new ATOM 0 HE1 HIS A 46 60.396 27.447 14.074 1.00 0.00 H new ATOM 0 HE2 HIS A 46 58.197 28.328 13.100 1.00 0.00 H new TER 724 HIS A 46