USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 309 hydrogens (30 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 NoAdj-H: A 2 HYP H : A 2 HYP N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 29 HYP H : A 29 HYP N : A 28 ALA C :(H bumps) USER MOD NoAdj-H: A 44 DPN H2 : A 44 DPN N : A 43 PHE C :(H bumps) USER MOD Set 1.1: A 40 THR OG1 : rot 59:sc= 1.25 USER MOD Set 1.2: A 42 SER OG : rot 161:sc= 1.13 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.146 USER MOD Single : A 6 LYS NZ :NH3+ -106:sc= -0.167 (180deg=-3.12!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.151 K(o=-0.15,f=-1.9!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.887 F(o=-2,f=-0.89) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HYP OD1 : rot -39:sc= 0.367 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 159:sc= 1.72 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0.25) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0.109 USER MOD Single : A 45 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.141) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.196 -2.708 13.173 1.00 0.00 N ATOM 2 CA GLY A 1 14.611 -3.473 12.032 1.00 0.00 C ATOM 3 C GLY A 1 13.102 -3.633 12.256 1.00 0.00 C ATOM 4 O GLY A 1 12.688 -4.472 13.033 1.00 0.00 O ATOM 0 H1 GLY A 1 16.220 -2.596 13.027 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.749 -1.770 13.228 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.027 -3.224 14.060 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.799 -2.951 11.094 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.085 -4.451 11.953 1.00 0.00 H new HETATM 10 N HYP A 2 12.333 -2.808 11.578 1.00 0.00 N HETATM 11 CA HYP A 2 10.851 -2.845 11.721 1.00 0.00 C HETATM 12 C HYP A 2 10.263 -4.118 11.089 1.00 0.00 C HETATM 13 O HYP A 2 10.979 -5.024 10.711 1.00 0.00 O HETATM 14 CB HYP A 2 10.390 -1.604 10.963 1.00 0.00 C HETATM 15 CG HYP A 2 11.479 -1.314 9.979 1.00 0.00 C HETATM 16 CD HYP A 2 12.763 -1.778 10.625 1.00 0.00 C HETATM 17 OD1 HYP A 2 11.530 0.077 9.654 1.00 0.00 O HETATM 0 HD23 HYP A 2 13.275 -0.958 11.129 1.00 0.00 H new HETATM 0 HD22 HYP A 2 13.457 -2.182 9.888 1.00 0.00 H new HETATM 0 HG HYP A 2 11.306 -1.833 9.036 1.00 0.00 H new HETATM 0 HD1 HYP A 2 12.252 0.236 9.011 1.00 0.00 H new HETATM 0 HB3 HYP A 2 9.441 -1.782 10.458 1.00 0.00 H new HETATM 0 HB2 HYP A 2 10.238 -0.764 11.640 1.00 0.00 H new HETATM 0 HA HYP A 2 10.529 -2.856 12.762 1.00 0.00 H new ATOM 25 N SER A 3 8.956 -4.185 10.978 1.00 0.00 N ATOM 26 CA SER A 3 8.301 -5.391 10.376 1.00 0.00 C ATOM 27 C SER A 3 8.706 -5.560 8.902 1.00 0.00 C ATOM 28 O SER A 3 9.214 -4.648 8.273 1.00 0.00 O ATOM 29 CB SER A 3 6.788 -5.145 10.483 1.00 0.00 C ATOM 30 OG SER A 3 6.521 -4.110 11.432 1.00 0.00 O ATOM 0 H SER A 3 8.313 -3.453 11.280 1.00 0.00 H new ATOM 0 HA SER A 3 8.603 -6.301 10.894 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.388 -4.866 9.508 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.283 -6.063 10.784 1.00 0.00 H new ATOM 0 HG SER A 3 5.554 -3.961 11.490 1.00 0.00 H new ATOM 36 N PHE A 4 8.471 -6.726 8.350 1.00 0.00 N ATOM 37 CA PHE A 4 8.829 -6.981 6.915 1.00 0.00 C ATOM 38 C PHE A 4 7.915 -6.170 5.983 1.00 0.00 C ATOM 39 O PHE A 4 7.014 -6.701 5.355 1.00 0.00 O ATOM 40 CB PHE A 4 8.611 -8.491 6.715 1.00 0.00 C ATOM 41 CG PHE A 4 9.939 -9.205 6.599 1.00 0.00 C ATOM 42 CD1 PHE A 4 11.078 -8.716 7.259 1.00 0.00 C ATOM 43 CD2 PHE A 4 10.025 -10.372 5.833 1.00 0.00 C ATOM 44 CE1 PHE A 4 12.295 -9.396 7.149 1.00 0.00 C ATOM 45 CE2 PHE A 4 11.243 -11.051 5.728 1.00 0.00 C ATOM 46 CZ PHE A 4 12.377 -10.563 6.383 1.00 0.00 C ATOM 0 H PHE A 4 8.045 -7.517 8.833 1.00 0.00 H new ATOM 0 HA PHE A 4 9.852 -6.683 6.684 1.00 0.00 H new ATOM 0 HB2 PHE A 4 8.045 -8.897 7.553 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.019 -8.663 5.816 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.014 -7.815 7.851 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.151 -10.749 5.323 1.00 0.00 H new ATOM 0 HE1 PHE A 4 13.171 -9.020 7.656 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.307 -11.954 5.140 1.00 0.00 H new ATOM 0 HZ PHE A 4 13.317 -11.088 6.298 1.00 0.00 H new ATOM 56 N CYS A 5 8.137 -4.886 5.888 1.00 0.00 N ATOM 57 CA CYS A 5 7.282 -4.035 5.000 1.00 0.00 C ATOM 58 C CYS A 5 7.580 -4.312 3.524 1.00 0.00 C ATOM 59 O CYS A 5 8.603 -4.866 3.174 1.00 0.00 O ATOM 60 CB CYS A 5 7.642 -2.580 5.322 1.00 0.00 C ATOM 61 SG CYS A 5 6.127 -1.602 5.508 1.00 0.00 S ATOM 0 H CYS A 5 8.874 -4.386 6.386 1.00 0.00 H new ATOM 0 HA CYS A 5 6.226 -4.246 5.170 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.230 -2.535 6.239 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.260 -2.164 4.526 1.00 0.00 H new ATOM 66 N LYS A 6 6.692 -3.898 2.662 1.00 0.00 N ATOM 67 CA LYS A 6 6.892 -4.087 1.197 1.00 0.00 C ATOM 68 C LYS A 6 6.705 -2.736 0.502 1.00 0.00 C ATOM 69 O LYS A 6 5.926 -1.907 0.947 1.00 0.00 O ATOM 70 CB LYS A 6 5.809 -5.086 0.755 1.00 0.00 C ATOM 71 CG LYS A 6 6.343 -6.523 0.876 1.00 0.00 C ATOM 72 CD LYS A 6 6.451 -6.915 2.358 1.00 0.00 C ATOM 73 CE LYS A 6 6.177 -8.416 2.528 1.00 0.00 C ATOM 74 NZ LYS A 6 6.268 -8.679 3.995 1.00 0.00 N ATOM 0 H LYS A 6 5.822 -3.429 2.915 1.00 0.00 H new ATOM 0 HA LYS A 6 7.886 -4.459 0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.918 -4.967 1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.514 -4.884 -0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.679 -7.213 0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.320 -6.599 0.398 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.445 -6.674 2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.738 -6.338 2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.192 -8.680 2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.905 -9.012 1.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.156 -9.179 4.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.250 -7.776 4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.462 -9.265 4.293 1.00 0.00 H new ATOM 88 N ALA A 7 7.419 -2.502 -0.566 1.00 0.00 N ATOM 89 CA ALA A 7 7.293 -1.198 -1.286 1.00 0.00 C ATOM 90 C ALA A 7 6.029 -1.179 -2.153 1.00 0.00 C ATOM 91 O ALA A 7 5.143 -2.003 -2.005 1.00 0.00 O ATOM 92 CB ALA A 7 8.546 -1.096 -2.161 1.00 0.00 C ATOM 0 H ALA A 7 8.086 -3.158 -0.973 1.00 0.00 H new ATOM 0 HA ALA A 7 7.211 -0.360 -0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.524 -0.161 -2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.434 -1.119 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.574 -1.935 -2.856 1.00 0.00 H new ATOM 98 N ASP A 8 5.946 -0.242 -3.061 1.00 0.00 N ATOM 99 CA ASP A 8 4.748 -0.152 -3.954 1.00 0.00 C ATOM 100 C ASP A 8 4.835 -1.198 -5.060 1.00 0.00 C ATOM 101 O ASP A 8 5.876 -1.798 -5.284 1.00 0.00 O ATOM 102 CB ASP A 8 4.765 1.271 -4.538 1.00 0.00 C ATOM 103 CG ASP A 8 6.032 1.495 -5.364 1.00 0.00 C ATOM 104 OD1 ASP A 8 7.083 1.661 -4.770 1.00 0.00 O ATOM 105 OD2 ASP A 8 5.932 1.504 -6.576 1.00 0.00 O ATOM 0 H ASP A 8 6.659 0.469 -3.225 1.00 0.00 H new ATOM 0 HA ASP A 8 3.822 -0.343 -3.412 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.885 1.425 -5.162 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.716 2.002 -3.731 1.00 0.00 H new ATOM 110 N GLU A 9 3.731 -1.445 -5.730 1.00 0.00 N ATOM 111 CA GLU A 9 3.671 -2.468 -6.818 1.00 0.00 C ATOM 112 C GLU A 9 3.751 -3.894 -6.242 1.00 0.00 C ATOM 113 O GLU A 9 3.120 -4.790 -6.749 1.00 0.00 O ATOM 114 CB GLU A 9 4.850 -2.176 -7.758 1.00 0.00 C ATOM 115 CG GLU A 9 4.470 -2.605 -9.178 1.00 0.00 C ATOM 116 CD GLU A 9 4.566 -1.418 -10.136 1.00 0.00 C ATOM 117 OE1 GLU A 9 5.586 -0.750 -10.142 1.00 0.00 O ATOM 118 OE2 GLU A 9 3.613 -1.196 -10.861 1.00 0.00 O ATOM 0 H GLU A 9 2.847 -0.965 -5.560 1.00 0.00 H new ATOM 0 HA GLU A 9 2.725 -2.411 -7.357 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.094 -1.114 -7.738 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.738 -2.714 -7.427 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.131 -3.405 -9.512 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.456 -3.005 -9.185 1.00 0.00 H new ATOM 125 N LYS A 10 4.487 -4.110 -5.182 1.00 0.00 N ATOM 126 CA LYS A 10 4.592 -5.481 -4.579 1.00 0.00 C ATOM 127 C LYS A 10 3.194 -6.072 -4.359 1.00 0.00 C ATOM 128 O LYS A 10 2.494 -5.665 -3.456 1.00 0.00 O ATOM 129 CB LYS A 10 5.296 -5.272 -3.230 1.00 0.00 C ATOM 130 CG LYS A 10 6.696 -4.690 -3.447 1.00 0.00 C ATOM 131 CD LYS A 10 7.733 -5.812 -3.437 1.00 0.00 C ATOM 132 CE LYS A 10 9.104 -5.230 -3.797 1.00 0.00 C ATOM 133 NZ LYS A 10 10.099 -6.086 -3.091 1.00 0.00 N ATOM 0 H LYS A 10 5.026 -3.390 -4.701 1.00 0.00 H new ATOM 0 HA LYS A 10 5.136 -6.171 -5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.708 -4.600 -2.605 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.367 -6.221 -2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.734 -4.156 -4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.923 -3.966 -2.665 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.770 -6.281 -2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.455 -6.588 -4.150 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.267 -5.247 -4.875 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.185 -4.191 -3.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.059 -5.742 -3.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.927 -6.045 -2.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.006 -7.069 -3.419 1.00 0.00 H new HETATM 147 N HYP A 11 2.826 -7.010 -5.197 1.00 0.00 N HETATM 148 CA HYP A 11 1.496 -7.640 -5.086 1.00 0.00 C HETATM 149 C HYP A 11 1.477 -8.623 -3.920 1.00 0.00 C HETATM 150 O HYP A 11 2.373 -9.424 -3.752 1.00 0.00 O HETATM 151 CB HYP A 11 1.312 -8.347 -6.422 1.00 0.00 C HETATM 152 CG HYP A 11 2.683 -8.594 -6.951 1.00 0.00 C HETATM 153 CD HYP A 11 3.601 -7.570 -6.311 1.00 0.00 C HETATM 154 OD1 HYP A 11 2.696 -8.486 -8.379 1.00 0.00 O HETATM 0 HD23 HYP A 11 3.885 -6.795 -7.023 1.00 0.00 H new HETATM 0 HD22 HYP A 11 4.523 -8.032 -5.958 1.00 0.00 H new HETATM 0 HG HYP A 11 3.019 -9.602 -6.709 1.00 0.00 H new HETATM 0 HD1 HYP A 11 3.603 -8.649 -8.711 1.00 0.00 H new HETATM 0 HB3 HYP A 11 0.768 -9.283 -6.296 1.00 0.00 H new HETATM 0 HB2 HYP A 11 0.733 -7.733 -7.112 1.00 0.00 H new HETATM 0 HA HYP A 11 0.694 -6.928 -4.890 1.00 0.00 H new ATOM 162 N CYS A 12 0.469 -8.543 -3.109 1.00 0.00 N ATOM 163 CA CYS A 12 0.377 -9.455 -1.932 1.00 0.00 C ATOM 164 C CYS A 12 -1.091 -9.648 -1.519 1.00 0.00 C ATOM 165 O CYS A 12 -1.986 -9.053 -2.094 1.00 0.00 O ATOM 166 CB CYS A 12 1.204 -8.755 -0.845 1.00 0.00 C ATOM 167 SG CYS A 12 0.136 -7.741 0.196 1.00 0.00 S ATOM 0 H CYS A 12 -0.303 -7.883 -3.206 1.00 0.00 H new ATOM 0 HA CYS A 12 0.754 -10.458 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.719 -9.497 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.971 -8.133 -1.306 1.00 0.00 H new ATOM 172 N GLU A 13 -1.345 -10.495 -0.554 1.00 0.00 N ATOM 173 CA GLU A 13 -2.752 -10.770 -0.131 1.00 0.00 C ATOM 174 C GLU A 13 -3.303 -9.698 0.835 1.00 0.00 C ATOM 175 O GLU A 13 -4.457 -9.340 0.743 1.00 0.00 O ATOM 176 CB GLU A 13 -2.680 -12.146 0.547 1.00 0.00 C ATOM 177 CG GLU A 13 -4.013 -12.892 0.362 1.00 0.00 C ATOM 178 CD GLU A 13 -3.882 -13.994 -0.696 1.00 0.00 C ATOM 179 OE1 GLU A 13 -3.168 -14.951 -0.450 1.00 0.00 O ATOM 180 OE2 GLU A 13 -4.522 -13.876 -1.725 1.00 0.00 O ATOM 0 H GLU A 13 -0.633 -11.011 -0.037 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.436 -10.750 -0.980 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.865 -12.729 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.464 -12.027 1.609 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.324 -13.329 1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -4.790 -12.188 0.065 1.00 0.00 H new ATOM 187 N TYR A 14 -2.519 -9.198 1.770 1.00 0.00 N ATOM 188 CA TYR A 14 -3.067 -8.178 2.730 1.00 0.00 C ATOM 189 C TYR A 14 -2.241 -6.888 2.720 1.00 0.00 C ATOM 190 O TYR A 14 -1.072 -6.891 2.410 1.00 0.00 O ATOM 191 CB TYR A 14 -3.002 -8.844 4.110 1.00 0.00 C ATOM 192 CG TYR A 14 -4.098 -9.882 4.205 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.001 -11.063 3.464 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.215 -9.660 5.021 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.009 -12.021 3.531 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.231 -10.623 5.089 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.128 -11.801 4.344 1.00 0.00 C ATOM 198 OH TYR A 14 -7.124 -12.748 4.411 1.00 0.00 O ATOM 0 H TYR A 14 -1.540 -9.447 1.908 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.082 -7.888 2.457 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.028 -9.310 4.258 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.121 -8.097 4.895 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.139 -11.233 2.836 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.293 -8.749 5.596 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.928 -12.932 2.957 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.093 -10.455 5.717 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.827 -12.441 5.021 1.00 0.00 H new ATOM 208 N HIS A 15 -2.848 -5.782 3.069 1.00 0.00 N ATOM 209 CA HIS A 15 -2.091 -4.479 3.084 1.00 0.00 C ATOM 210 C HIS A 15 -1.212 -4.393 4.336 1.00 0.00 C ATOM 211 O HIS A 15 -0.120 -3.866 4.290 1.00 0.00 O ATOM 212 CB HIS A 15 -3.110 -3.308 3.100 1.00 0.00 C ATOM 213 CG HIS A 15 -4.511 -3.757 2.785 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.353 -4.275 3.759 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.231 -3.780 1.615 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.510 -4.593 3.167 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.494 -4.312 1.857 1.00 0.00 N ATOM 0 H HIS A 15 -3.828 -5.718 3.344 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.458 -4.420 2.199 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.096 -2.833 4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.803 -2.554 2.376 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.872 -3.438 0.656 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.355 -5.024 3.683 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.245 -4.457 1.183 1.00 0.00 H new ATOM 225 N ALA A 16 -1.689 -4.894 5.454 1.00 0.00 N ATOM 226 CA ALA A 16 -0.877 -4.830 6.723 1.00 0.00 C ATOM 227 C ALA A 16 0.558 -5.329 6.487 1.00 0.00 C ATOM 228 O ALA A 16 1.490 -4.886 7.134 1.00 0.00 O ATOM 229 CB ALA A 16 -1.594 -5.750 7.707 1.00 0.00 C ATOM 0 H ALA A 16 -2.600 -5.343 5.546 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.798 -3.808 7.092 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.059 -5.755 8.657 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.611 -5.392 7.865 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.625 -6.762 7.303 1.00 0.00 H new ATOM 235 N ASP A 17 0.735 -6.237 5.561 1.00 0.00 N ATOM 236 CA ASP A 17 2.104 -6.764 5.260 1.00 0.00 C ATOM 237 C ASP A 17 2.777 -5.904 4.172 1.00 0.00 C ATOM 238 O ASP A 17 3.480 -6.403 3.314 1.00 0.00 O ATOM 239 CB ASP A 17 1.863 -8.198 4.755 1.00 0.00 C ATOM 240 CG ASP A 17 3.190 -8.949 4.640 1.00 0.00 C ATOM 241 OD1 ASP A 17 3.924 -8.986 5.611 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.463 -9.475 3.578 1.00 0.00 O ATOM 0 H ASP A 17 -0.013 -6.639 4.997 1.00 0.00 H new ATOM 0 HA ASP A 17 2.764 -6.741 6.127 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.197 -8.725 5.439 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.367 -8.171 3.785 1.00 0.00 H new ATOM 247 N CYS A 18 2.554 -4.611 4.189 1.00 0.00 N ATOM 248 CA CYS A 18 3.163 -3.721 3.150 1.00 0.00 C ATOM 249 C CYS A 18 3.181 -2.262 3.636 1.00 0.00 C ATOM 250 O CYS A 18 2.329 -1.850 4.395 1.00 0.00 O ATOM 251 CB CYS A 18 2.225 -3.858 1.947 1.00 0.00 C ATOM 252 SG CYS A 18 2.958 -3.073 0.490 1.00 0.00 S ATOM 0 H CYS A 18 1.975 -4.133 4.879 1.00 0.00 H new ATOM 0 HA CYS A 18 4.194 -3.992 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.034 -4.912 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.263 -3.397 2.172 1.00 0.00 H new ATOM 257 N CYS A 19 4.129 -1.469 3.197 1.00 0.00 N ATOM 258 CA CYS A 19 4.161 -0.033 3.641 1.00 0.00 C ATOM 259 C CYS A 19 3.107 0.807 2.895 1.00 0.00 C ATOM 260 O CYS A 19 3.088 2.018 2.993 1.00 0.00 O ATOM 261 CB CYS A 19 5.581 0.453 3.335 1.00 0.00 C ATOM 262 SG CYS A 19 6.624 0.228 4.805 1.00 0.00 S ATOM 0 H CYS A 19 4.875 -1.746 2.558 1.00 0.00 H new ATOM 0 HA CYS A 19 3.922 0.067 4.700 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.994 -0.103 2.493 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.563 1.504 3.045 1.00 0.00 H new ATOM 267 N ASN A 20 2.223 0.173 2.167 1.00 0.00 N ATOM 268 CA ASN A 20 1.162 0.919 1.428 1.00 0.00 C ATOM 269 C ASN A 20 -0.135 0.113 1.519 1.00 0.00 C ATOM 270 O ASN A 20 -0.535 -0.294 2.589 1.00 0.00 O ATOM 271 CB ASN A 20 1.645 1.010 -0.030 1.00 0.00 C ATOM 272 CG ASN A 20 3.123 1.393 -0.089 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.032 0.482 0.122 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 3.453 2.531 -0.341 1.00 0.00 N flip ATOM 0 H ASN A 20 2.192 -0.840 2.053 1.00 0.00 H new ATOM 0 HA ASN A 20 0.980 1.915 1.833 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.493 0.053 -0.529 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.052 1.748 -0.569 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.742 3.244 -0.506 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.442 2.777 -0.388 1.00 0.00 H new ATOM 281 N CYS A 21 -0.785 -0.159 0.420 1.00 0.00 N ATOM 282 CA CYS A 21 -2.031 -0.971 0.497 1.00 0.00 C ATOM 283 C CYS A 21 -2.045 -2.014 -0.619 1.00 0.00 C ATOM 284 O CYS A 21 -1.933 -1.689 -1.780 1.00 0.00 O ATOM 285 CB CYS A 21 -3.176 0.026 0.353 1.00 0.00 C ATOM 286 SG CYS A 21 -3.568 0.688 1.988 1.00 0.00 S ATOM 0 H CYS A 21 -0.512 0.141 -0.516 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.113 -1.522 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.894 0.832 -0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.051 -0.461 -0.078 1.00 0.00 H new ATOM 291 N CYS A 22 -2.174 -3.264 -0.276 1.00 0.00 N ATOM 292 CA CYS A 22 -2.191 -4.320 -1.330 1.00 0.00 C ATOM 293 C CYS A 22 -3.575 -4.380 -1.956 1.00 0.00 C ATOM 294 O CYS A 22 -4.543 -4.711 -1.302 1.00 0.00 O ATOM 295 CB CYS A 22 -1.878 -5.641 -0.626 1.00 0.00 C ATOM 296 SG CYS A 22 -0.135 -6.051 -0.872 1.00 0.00 S ATOM 0 H CYS A 22 -2.268 -3.601 0.682 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.466 -4.116 -2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.098 -5.560 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.510 -6.436 -1.022 1.00 0.00 H new ATOM 301 N LEU A 23 -3.672 -4.059 -3.213 1.00 0.00 N ATOM 302 CA LEU A 23 -5.000 -4.093 -3.895 1.00 0.00 C ATOM 303 C LEU A 23 -5.034 -5.251 -4.903 1.00 0.00 C ATOM 304 O LEU A 23 -4.181 -6.116 -4.854 1.00 0.00 O ATOM 305 CB LEU A 23 -5.109 -2.728 -4.583 1.00 0.00 C ATOM 306 CG LEU A 23 -6.498 -2.133 -4.324 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.488 -1.386 -2.985 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.857 -1.165 -5.459 1.00 0.00 C ATOM 0 H LEU A 23 -2.890 -3.773 -3.802 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.835 -4.260 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.338 -2.056 -4.206 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.942 -2.835 -5.655 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.240 -2.931 -4.285 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.474 -0.962 -2.798 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.233 -2.079 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.749 -0.585 -3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.844 -0.741 -5.277 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.120 -0.363 -5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.862 -1.702 -6.407 1.00 0.00 H new ATOM 320 N SER A 24 -6.018 -5.261 -5.795 1.00 0.00 N ATOM 321 CA SER A 24 -6.171 -6.350 -6.840 1.00 0.00 C ATOM 322 C SER A 24 -4.926 -7.238 -6.948 1.00 0.00 C ATOM 323 O SER A 24 -4.985 -8.436 -6.726 1.00 0.00 O ATOM 324 CB SER A 24 -6.410 -5.596 -8.153 1.00 0.00 C ATOM 325 OG SER A 24 -7.801 -5.606 -8.460 1.00 0.00 O ATOM 0 H SER A 24 -6.739 -4.541 -5.842 1.00 0.00 H new ATOM 0 HA SER A 24 -6.985 -7.028 -6.584 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.053 -4.570 -8.065 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.845 -6.062 -8.960 1.00 0.00 H new ATOM 0 HG SER A 24 -7.954 -5.123 -9.299 1.00 0.00 H new ATOM 331 N GLY A 25 -3.804 -6.667 -7.272 1.00 0.00 N ATOM 332 CA GLY A 25 -2.561 -7.477 -7.373 1.00 0.00 C ATOM 333 C GLY A 25 -1.343 -6.560 -7.338 1.00 0.00 C ATOM 334 O GLY A 25 -0.518 -6.609 -8.225 1.00 0.00 O ATOM 0 H GLY A 25 -3.693 -5.673 -7.472 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.514 -8.191 -6.551 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.566 -8.055 -8.297 1.00 0.00 H new ATOM 338 N ILE A 26 -1.220 -5.723 -6.323 1.00 0.00 N ATOM 339 CA ILE A 26 -0.034 -4.805 -6.239 1.00 0.00 C ATOM 340 C ILE A 26 -0.097 -3.935 -4.967 1.00 0.00 C ATOM 341 O ILE A 26 -1.161 -3.547 -4.515 1.00 0.00 O ATOM 342 CB ILE A 26 -0.115 -3.944 -7.523 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.054 -4.286 -8.455 1.00 0.00 C ATOM 344 CG2 ILE A 26 -0.062 -2.447 -7.196 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.660 -3.985 -9.902 1.00 0.00 C ATOM 0 H ILE A 26 -1.887 -5.639 -5.556 1.00 0.00 H new ATOM 0 HA ILE A 26 0.909 -5.349 -6.174 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.065 -4.165 -8.010 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.934 -3.706 -8.179 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.320 -5.338 -8.351 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.121 -1.871 -8.119 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.901 -2.186 -6.551 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.874 -2.219 -6.685 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.491 -4.228 -10.564 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.208 -4.585 -10.175 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.416 -2.927 -10.000 1.00 0.00 H new ATOM 357 N CYS A 27 1.042 -3.623 -4.397 1.00 0.00 N ATOM 358 CA CYS A 27 1.068 -2.764 -3.171 1.00 0.00 C ATOM 359 C CYS A 27 0.950 -1.295 -3.590 1.00 0.00 C ATOM 360 O CYS A 27 1.894 -0.707 -4.072 1.00 0.00 O ATOM 361 CB CYS A 27 2.420 -3.027 -2.494 1.00 0.00 C ATOM 362 SG CYS A 27 2.183 -4.107 -1.062 1.00 0.00 S ATOM 0 H CYS A 27 1.957 -3.927 -4.729 1.00 0.00 H new ATOM 0 HA CYS A 27 0.246 -2.987 -2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.108 -3.490 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.871 -2.085 -2.181 1.00 0.00 H new ATOM 367 N ALA A 28 -0.198 -0.705 -3.436 1.00 0.00 N ATOM 368 CA ALA A 28 -0.361 0.716 -3.861 1.00 0.00 C ATOM 369 C ALA A 28 -1.069 1.540 -2.779 1.00 0.00 C ATOM 370 O ALA A 28 -1.980 1.061 -2.133 1.00 0.00 O ATOM 371 CB ALA A 28 -1.225 0.645 -5.116 1.00 0.00 C ATOM 0 H ALA A 28 -1.030 -1.140 -3.036 1.00 0.00 H new ATOM 0 HA ALA A 28 0.600 1.199 -4.036 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.396 1.652 -5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.716 0.051 -5.875 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.182 0.182 -4.874 1.00 0.00 H new HETATM 377 N HYP A 29 -0.632 2.764 -2.628 1.00 0.00 N HETATM 378 CA HYP A 29 -1.247 3.671 -1.638 1.00 0.00 C HETATM 379 C HYP A 29 -2.455 4.387 -2.267 1.00 0.00 C HETATM 380 O HYP A 29 -2.335 5.489 -2.777 1.00 0.00 O HETATM 381 CB HYP A 29 -0.131 4.663 -1.335 1.00 0.00 C HETATM 382 CG HYP A 29 0.754 4.676 -2.551 1.00 0.00 C HETATM 383 CD HYP A 29 0.474 3.412 -3.341 1.00 0.00 C HETATM 384 OD1 HYP A 29 0.529 5.848 -3.343 1.00 0.00 O HETATM 0 HD23 HYP A 29 1.352 2.767 -3.380 1.00 0.00 H new HETATM 0 HD22 HYP A 29 0.201 3.641 -4.371 1.00 0.00 H new HETATM 0 HG HYP A 29 1.802 4.703 -2.252 1.00 0.00 H new HETATM 0 HD1 HYP A 29 -0.429 6.051 -3.361 1.00 0.00 H new HETATM 0 HB3 HYP A 29 -0.535 5.656 -1.136 1.00 0.00 H new HETATM 0 HB2 HYP A 29 0.428 4.363 -0.449 1.00 0.00 H new HETATM 0 HA HYP A 29 -1.615 3.163 -0.747 1.00 0.00 H new ATOM 392 N SER A 30 -3.606 3.772 -2.253 1.00 0.00 N ATOM 393 CA SER A 30 -4.804 4.425 -2.869 1.00 0.00 C ATOM 394 C SER A 30 -6.112 3.864 -2.279 1.00 0.00 C ATOM 395 O SER A 30 -7.033 3.515 -3.004 1.00 0.00 O ATOM 396 CB SER A 30 -4.702 4.103 -4.366 1.00 0.00 C ATOM 397 OG SER A 30 -4.053 2.845 -4.549 1.00 0.00 O ATOM 0 H SER A 30 -3.772 2.852 -1.845 1.00 0.00 H new ATOM 0 HA SER A 30 -4.823 5.498 -2.677 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.697 4.077 -4.810 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.145 4.887 -4.879 1.00 0.00 H new ATOM 0 HG SER A 30 -3.992 2.644 -5.506 1.00 0.00 H new ATOM 403 N THR A 31 -6.210 3.777 -0.978 1.00 0.00 N ATOM 404 CA THR A 31 -7.459 3.243 -0.353 1.00 0.00 C ATOM 405 C THR A 31 -8.108 4.315 0.531 1.00 0.00 C ATOM 406 O THR A 31 -8.156 4.202 1.741 1.00 0.00 O ATOM 407 CB THR A 31 -7.011 2.037 0.480 1.00 0.00 C ATOM 408 OG1 THR A 31 -5.663 2.218 0.893 1.00 0.00 O ATOM 409 CG2 THR A 31 -7.119 0.770 -0.369 1.00 0.00 C ATOM 0 H THR A 31 -5.480 4.052 -0.321 1.00 0.00 H new ATOM 0 HA THR A 31 -8.204 2.958 -1.096 1.00 0.00 H new ATOM 0 HB THR A 31 -7.648 1.944 1.360 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.481 1.653 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.801 -0.091 0.220 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.153 0.631 -0.686 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.480 0.865 -1.247 1.00 0.00 H new ATOM 417 N ASN A 32 -8.612 5.356 -0.069 1.00 0.00 N ATOM 418 CA ASN A 32 -9.263 6.446 0.724 1.00 0.00 C ATOM 419 C ASN A 32 -10.544 6.918 0.028 1.00 0.00 C ATOM 420 O ASN A 32 -10.869 8.092 0.034 1.00 0.00 O ATOM 421 CB ASN A 32 -8.229 7.574 0.760 1.00 0.00 C ATOM 422 CG ASN A 32 -8.295 8.281 2.114 1.00 0.00 C ATOM 423 OD1 ASN A 32 -9.274 8.926 2.426 1.00 0.00 O ATOM 424 ND2 ASN A 32 -7.291 8.190 2.938 1.00 0.00 N ATOM 0 H ASN A 32 -8.603 5.503 -1.078 1.00 0.00 H new ATOM 0 HA ASN A 32 -9.548 6.116 1.723 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.229 7.171 0.596 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.422 8.285 -0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.329 8.660 3.842 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.466 7.649 2.679 1.00 0.00 H new ATOM 431 N TRP A 33 -11.273 6.015 -0.574 1.00 0.00 N ATOM 432 CA TRP A 33 -12.532 6.411 -1.285 1.00 0.00 C ATOM 433 C TRP A 33 -13.492 5.223 -1.377 1.00 0.00 C ATOM 434 O TRP A 33 -14.657 5.329 -1.055 1.00 0.00 O ATOM 435 CB TRP A 33 -12.131 6.876 -2.710 1.00 0.00 C ATOM 436 CG TRP A 33 -10.730 6.447 -3.068 1.00 0.00 C ATOM 437 CD1 TRP A 33 -10.375 5.225 -3.523 1.00 0.00 C ATOM 438 CD2 TRP A 33 -9.503 7.235 -3.010 1.00 0.00 C ATOM 439 NE1 TRP A 33 -9.009 5.212 -3.740 1.00 0.00 N ATOM 440 CE2 TRP A 33 -8.427 6.424 -3.437 1.00 0.00 C ATOM 441 CE3 TRP A 33 -9.225 8.559 -2.629 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -7.118 6.912 -3.484 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -7.910 9.050 -2.675 1.00 0.00 C ATOM 444 CH2 TRP A 33 -6.861 8.225 -3.103 1.00 0.00 C ATOM 0 H TRP A 33 -11.054 5.019 -0.606 1.00 0.00 H new ATOM 0 HA TRP A 33 -13.039 7.209 -0.742 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -12.833 6.466 -3.436 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -12.205 7.962 -2.772 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -11.047 4.396 -3.690 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.494 4.402 -4.084 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -10.027 9.202 -2.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -6.312 6.274 -3.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.706 10.068 -2.379 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.852 8.609 -3.137 1.00 0.00 H new ATOM 455 N ILE A 34 -13.012 4.099 -1.825 1.00 0.00 N ATOM 456 CA ILE A 34 -13.898 2.897 -1.955 1.00 0.00 C ATOM 457 C ILE A 34 -13.471 1.790 -0.980 1.00 0.00 C ATOM 458 O ILE A 34 -14.288 1.024 -0.514 1.00 0.00 O ATOM 459 CB ILE A 34 -13.741 2.426 -3.411 1.00 0.00 C ATOM 460 CG1 ILE A 34 -12.328 1.868 -3.636 1.00 0.00 C ATOM 461 CG2 ILE A 34 -13.989 3.599 -4.367 1.00 0.00 C ATOM 462 CD1 ILE A 34 -12.207 1.363 -5.075 1.00 0.00 C ATOM 0 H ILE A 34 -12.043 3.954 -2.109 1.00 0.00 H new ATOM 0 HA ILE A 34 -14.934 3.137 -1.715 1.00 0.00 H new ATOM 0 HB ILE A 34 -14.470 1.640 -3.607 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.584 2.642 -3.446 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -12.129 1.057 -2.936 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.876 3.259 -5.397 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -14.999 3.981 -4.219 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.268 4.391 -4.165 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -11.205 0.966 -5.238 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -12.941 0.576 -5.247 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -12.388 2.186 -5.766 1.00 0.00 H new ATOM 474 N LEU A 35 -12.200 1.690 -0.679 1.00 0.00 N ATOM 475 CA LEU A 35 -11.733 0.624 0.254 1.00 0.00 C ATOM 476 C LEU A 35 -11.128 1.250 1.516 1.00 0.00 C ATOM 477 O LEU A 35 -9.920 1.299 1.656 1.00 0.00 O ATOM 478 CB LEU A 35 -10.669 -0.154 -0.531 1.00 0.00 C ATOM 479 CG LEU A 35 -11.330 -1.317 -1.278 1.00 0.00 C ATOM 480 CD1 LEU A 35 -10.877 -1.319 -2.741 1.00 0.00 C ATOM 481 CD2 LEU A 35 -10.932 -2.641 -0.622 1.00 0.00 C ATOM 0 H LEU A 35 -11.467 2.301 -1.040 1.00 0.00 H new ATOM 0 HA LEU A 35 -12.546 -0.022 0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -10.168 0.507 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.905 -0.532 0.148 1.00 0.00 H new ATOM 0 HG LEU A 35 -12.413 -1.199 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.350 -2.148 -3.267 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.164 -0.379 -3.212 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -9.794 -1.431 -2.786 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -11.403 -3.467 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -9.849 -2.755 -0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -11.260 -2.645 0.417 1.00 0.00 H new ATOM 493 N PRO A 36 -11.984 1.711 2.400 1.00 0.00 N ATOM 494 CA PRO A 36 -11.514 2.339 3.665 1.00 0.00 C ATOM 495 C PRO A 36 -11.010 1.262 4.645 1.00 0.00 C ATOM 496 O PRO A 36 -11.487 1.151 5.757 1.00 0.00 O ATOM 497 CB PRO A 36 -12.764 3.036 4.204 1.00 0.00 C ATOM 498 CG PRO A 36 -13.918 2.288 3.614 1.00 0.00 C ATOM 499 CD PRO A 36 -13.451 1.699 2.306 1.00 0.00 C ATOM 0 HA PRO A 36 -10.681 3.027 3.522 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.792 3.007 5.293 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.785 4.086 3.913 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.253 1.502 4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.766 2.954 3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.832 0.687 2.168 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.799 2.289 1.458 1.00 0.00 H new ATOM 507 N GLY A 37 -10.048 0.475 4.236 1.00 0.00 N ATOM 508 CA GLY A 37 -9.506 -0.589 5.128 1.00 0.00 C ATOM 509 C GLY A 37 -8.112 -0.193 5.600 1.00 0.00 C ATOM 510 O GLY A 37 -7.843 -0.141 6.784 1.00 0.00 O ATOM 0 H GLY A 37 -9.613 0.526 3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.165 -0.731 5.984 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.465 -1.539 4.596 1.00 0.00 H new ATOM 514 N CYS A 38 -7.227 0.105 4.688 1.00 0.00 N ATOM 515 CA CYS A 38 -5.848 0.514 5.089 1.00 0.00 C ATOM 516 C CYS A 38 -5.554 1.934 4.593 1.00 0.00 C ATOM 517 O CYS A 38 -5.836 2.272 3.456 1.00 0.00 O ATOM 518 CB CYS A 38 -4.909 -0.502 4.430 1.00 0.00 C ATOM 519 SG CYS A 38 -5.104 -0.458 2.628 1.00 0.00 S ATOM 0 H CYS A 38 -7.398 0.083 3.683 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.722 0.525 6.172 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.876 -0.280 4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.126 -1.503 4.802 1.00 0.00 H new ATOM 524 N SER A 39 -5.003 2.770 5.433 1.00 0.00 N ATOM 525 CA SER A 39 -4.702 4.166 5.004 1.00 0.00 C ATOM 526 C SER A 39 -3.187 4.384 4.942 1.00 0.00 C ATOM 527 O SER A 39 -2.411 3.522 5.293 1.00 0.00 O ATOM 528 CB SER A 39 -5.331 5.069 6.073 1.00 0.00 C ATOM 529 OG SER A 39 -6.146 6.050 5.441 1.00 0.00 O ATOM 0 H SER A 39 -4.749 2.547 6.395 1.00 0.00 H new ATOM 0 HA SER A 39 -5.098 4.382 4.012 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.928 4.473 6.763 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.551 5.552 6.662 1.00 0.00 H new ATOM 0 HG SER A 39 -6.550 6.627 6.122 1.00 0.00 H new ATOM 535 N THR A 40 -2.763 5.534 4.500 1.00 0.00 N ATOM 536 CA THR A 40 -1.304 5.820 4.414 1.00 0.00 C ATOM 537 C THR A 40 -0.791 6.326 5.763 1.00 0.00 C ATOM 538 O THR A 40 -1.564 6.613 6.660 1.00 0.00 O ATOM 539 CB THR A 40 -1.181 6.917 3.345 1.00 0.00 C ATOM 540 OG1 THR A 40 -2.271 7.823 3.462 1.00 0.00 O ATOM 541 CG2 THR A 40 -1.213 6.285 1.953 1.00 0.00 C ATOM 0 H THR A 40 -3.369 6.294 4.192 1.00 0.00 H new ATOM 0 HA THR A 40 -0.719 4.936 4.161 1.00 0.00 H new ATOM 0 HB THR A 40 -0.240 7.449 3.489 1.00 0.00 H new ATOM 0 HG1 THR A 40 -2.275 8.215 4.360 1.00 0.00 H new ATOM 0 HG21 THR A 40 -1.126 7.065 1.197 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.382 5.587 1.851 1.00 0.00 H new ATOM 0 HG23 THR A 40 -2.154 5.752 1.817 1.00 0.00 H new ATOM 549 N SER A 41 0.505 6.461 5.915 1.00 0.00 N ATOM 550 CA SER A 41 1.058 6.978 7.208 1.00 0.00 C ATOM 551 C SER A 41 0.874 8.503 7.279 1.00 0.00 C ATOM 552 O SER A 41 1.808 9.241 7.523 1.00 0.00 O ATOM 553 CB SER A 41 2.553 6.604 7.198 1.00 0.00 C ATOM 554 OG SER A 41 3.031 6.535 5.853 1.00 0.00 O ATOM 0 H SER A 41 1.201 6.237 5.204 1.00 0.00 H new ATOM 0 HA SER A 41 0.551 6.553 8.074 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.125 7.344 7.758 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.700 5.645 7.694 1.00 0.00 H new ATOM 0 HG SER A 41 3.982 6.299 5.856 1.00 0.00 H new ATOM 560 N SER A 42 -0.329 8.977 7.065 1.00 0.00 N ATOM 561 CA SER A 42 -0.586 10.448 7.108 1.00 0.00 C ATOM 562 C SER A 42 -1.205 10.851 8.453 1.00 0.00 C ATOM 563 O SER A 42 -1.972 11.788 8.537 1.00 0.00 O ATOM 564 CB SER A 42 -1.566 10.723 5.953 1.00 0.00 C ATOM 565 OG SER A 42 -2.152 9.500 5.502 1.00 0.00 O ATOM 0 H SER A 42 -1.148 8.404 6.861 1.00 0.00 H new ATOM 0 HA SER A 42 0.334 11.024 7.005 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.346 11.408 6.284 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.042 11.209 5.130 1.00 0.00 H new ATOM 0 HG SER A 42 -2.971 9.695 5.001 1.00 0.00 H new ATOM 571 N PHE A 43 -0.871 10.157 9.511 1.00 0.00 N ATOM 572 CA PHE A 43 -1.431 10.507 10.851 1.00 0.00 C ATOM 573 C PHE A 43 -0.297 10.973 11.774 1.00 0.00 C ATOM 574 O PHE A 43 0.124 10.262 12.671 1.00 0.00 O ATOM 575 CB PHE A 43 -2.067 9.209 11.368 1.00 0.00 C ATOM 576 CG PHE A 43 -3.280 9.535 12.214 1.00 0.00 C ATOM 577 CD1 PHE A 43 -4.323 10.306 11.683 1.00 0.00 C ATOM 578 CD2 PHE A 43 -3.364 9.062 13.529 1.00 0.00 C ATOM 579 CE1 PHE A 43 -5.446 10.604 12.465 1.00 0.00 C ATOM 580 CE2 PHE A 43 -4.486 9.361 14.313 1.00 0.00 C ATOM 581 CZ PHE A 43 -5.526 10.132 13.780 1.00 0.00 C ATOM 0 H PHE A 43 -0.233 9.361 9.504 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.160 11.316 10.808 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -2.356 8.576 10.529 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -1.342 8.647 11.957 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.261 10.671 10.669 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.563 8.466 13.940 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -6.249 11.197 12.054 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -4.549 8.997 15.328 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.391 10.363 14.384 1.00 0.00 H new HETATM 591 N DPN A 44 0.203 12.165 11.556 1.00 0.00 N HETATM 592 CA DPN A 44 1.316 12.693 12.421 1.00 0.00 C HETATM 593 C DPN A 44 1.797 14.078 11.948 1.00 0.00 C HETATM 594 O DPN A 44 2.336 14.847 12.720 1.00 0.00 O HETATM 595 CB DPN A 44 0.726 12.794 13.841 1.00 0.00 C HETATM 596 CG DPN A 44 -0.688 13.322 13.779 1.00 0.00 C HETATM 597 CD1 DPN A 44 -0.947 14.539 13.146 1.00 0.00 C HETATM 598 CD2 DPN A 44 -1.733 12.590 14.345 1.00 0.00 C HETATM 599 CE1 DPN A 44 -2.257 15.032 13.082 1.00 0.00 C HETATM 600 CE2 DPN A 44 -3.045 13.077 14.283 1.00 0.00 C HETATM 601 CZ DPN A 44 -3.307 14.301 13.651 1.00 0.00 C HETATM 0 HZ DPN A 44 -4.327 14.683 13.603 1.00 0.00 H new HETATM 0 HE2 DPN A 44 -3.861 12.505 14.725 1.00 0.00 H new HETATM 0 HE1 DPN A 44 -2.458 15.983 12.590 1.00 0.00 H new HETATM 0 HD2 DPN A 44 -1.528 11.639 14.836 1.00 0.00 H new HETATM 0 HD1 DPN A 44 -0.129 15.106 12.701 1.00 0.00 H new HETATM 0 HB3 DPN A 44 0.736 11.814 14.318 1.00 0.00 H new HETATM 0 HB2 DPN A 44 1.342 13.453 14.453 1.00 0.00 H new HETATM 0 HA DPN A 44 2.184 12.035 12.378 1.00 0.00 H new HETATM 0 H DPN A 44 -0.137 12.718 10.769 1.00 0.00 H new ATOM 611 N LYS A 45 1.629 14.399 10.689 1.00 0.00 N ATOM 612 CA LYS A 45 2.093 15.728 10.181 1.00 0.00 C ATOM 613 C LYS A 45 0.910 16.699 10.053 1.00 0.00 C ATOM 614 O LYS A 45 -0.210 16.375 10.410 1.00 0.00 O ATOM 615 CB LYS A 45 2.715 15.443 8.810 1.00 0.00 C ATOM 616 CG LYS A 45 3.716 14.281 8.919 1.00 0.00 C ATOM 617 CD LYS A 45 4.961 14.733 9.691 1.00 0.00 C ATOM 618 CE LYS A 45 6.232 14.312 8.938 1.00 0.00 C ATOM 619 NZ LYS A 45 6.286 12.825 9.045 1.00 0.00 N ATOM 0 H LYS A 45 1.191 13.798 9.991 1.00 0.00 H new ATOM 0 HA LYS A 45 2.808 16.196 10.858 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.934 15.195 8.091 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.219 16.335 8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.251 13.436 9.426 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.999 13.939 7.923 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.946 15.815 9.818 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.958 14.295 10.689 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.194 14.629 7.896 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.118 14.769 9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.220 12.488 8.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.126 12.542 10.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.550 12.407 8.441 1.00 0.00 H new ATOM 633 N ILE A 46 1.147 17.886 9.547 1.00 0.00 N ATOM 634 CA ILE A 46 0.038 18.882 9.396 1.00 0.00 C ATOM 635 C ILE A 46 0.042 19.494 7.985 1.00 0.00 C ATOM 636 O ILE A 46 1.038 19.360 7.298 1.00 0.00 O ATOM 637 CB ILE A 46 0.317 19.968 10.447 1.00 0.00 C ATOM 638 CG1 ILE A 46 1.747 20.505 10.291 1.00 0.00 C ATOM 639 CG2 ILE A 46 0.151 19.380 11.852 1.00 0.00 C ATOM 640 CD1 ILE A 46 1.932 21.731 11.188 1.00 0.00 C ATOM 641 OXT ILE A 46 -0.953 20.090 7.619 1.00 0.00 O ATOM 0 H ILE A 46 2.062 18.209 9.232 1.00 0.00 H new ATOM 0 HA ILE A 46 -0.938 18.418 9.536 1.00 0.00 H new ATOM 0 HB ILE A 46 -0.390 20.785 10.302 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.468 19.733 10.559 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.936 20.770 9.251 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.349 20.152 12.595 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.868 19.012 11.974 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.853 18.557 11.987 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.947 22.113 11.078 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.220 22.504 10.899 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.761 21.451 12.227 1.00 0.00 H new TER 653 ILE A 46