USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 127 hydrogens (9 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 3 HYP H : A 3 HYP N : A 2 ASP C :(H bumps) USER MOD Set 1.1: A 14 ASN : amide:sc= 1.78 K(o=2.6,f=0.92) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.836 K(o=2.6,f=0.92) USER MOD Set 2.1: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 12 MET CE :methyl 179:sc= 0 (180deg=0) USER MOD Set 2.3: A 13 SER OG : rot 104:sc= 1.1 USER MOD Single : A 1 ARG N :NH3+ 142:sc= 1.28 (180deg=1.1) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.565 K(o=-0.56,f=-3.3!) USER MOD Single : A 11 ASN : amide:sc= -2.34 K(o=-2.3,f=-4.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.882 -2.358 6.687 1.00 0.00 N ATOM 2 CA ARG A 1 -1.991 -1.974 5.793 1.00 0.00 C ATOM 3 C ARG A 1 -2.530 -0.584 6.144 1.00 0.00 C ATOM 4 O ARG A 1 -3.355 -0.464 7.050 1.00 0.00 O ATOM 5 CB ARG A 1 -3.127 -3.022 5.804 1.00 0.00 C ATOM 6 CG ARG A 1 -4.375 -2.616 5.004 1.00 0.00 C ATOM 7 CD ARG A 1 -5.675 -2.822 5.793 1.00 0.00 C ATOM 8 NE ARG A 1 -5.794 -1.819 6.866 1.00 0.00 N ATOM 9 CZ ARG A 1 -6.889 -1.565 7.597 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.985 -2.315 7.441 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.876 -0.557 8.476 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.950 -3.372 6.908 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.025 -2.166 6.217 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.939 -1.807 7.567 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.588 -1.937 4.781 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.743 -3.960 5.403 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.419 -3.212 6.837 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.292 -1.568 4.715 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.417 -3.198 4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.530 -2.747 5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.692 -3.824 6.221 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.963 -1.264 7.073 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.988 -3.080 6.766 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.818 -2.122 7.997 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.037 0.012 8.587 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.705 -0.358 9.036 1.00 0.00 H new ATOM 27 N ASP A 2 -2.160 0.420 5.349 1.00 0.00 N ATOM 28 CA ASP A 2 -3.127 1.418 4.910 1.00 0.00 C ATOM 29 C ASP A 2 -3.916 0.738 3.789 1.00 0.00 C ATOM 30 O ASP A 2 -3.304 -0.052 3.074 1.00 0.00 O ATOM 31 CB ASP A 2 -2.387 2.618 4.329 1.00 0.00 C ATOM 32 CG ASP A 2 -3.385 3.614 3.757 1.00 0.00 C ATOM 33 OD1 ASP A 2 -3.874 3.339 2.639 1.00 0.00 O ATOM 34 OD2 ASP A 2 -3.707 4.574 4.483 1.00 0.00 O ATOM 0 H ASP A 2 -1.211 0.561 5.002 1.00 0.00 H new ATOM 0 HA ASP A 2 -3.763 1.762 5.726 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.786 3.096 5.103 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.700 2.290 3.549 1.00 0.00 H new HETATM 39 N HYP A 3 -5.232 0.934 3.640 1.00 0.00 N HETATM 40 CA HYP A 3 -6.011 0.369 2.542 1.00 0.00 C HETATM 41 C HYP A 3 -5.322 0.384 1.167 1.00 0.00 C HETATM 42 O HYP A 3 -5.453 -0.580 0.411 1.00 0.00 O HETATM 43 CB HYP A 3 -7.321 1.155 2.565 1.00 0.00 C HETATM 44 CG HYP A 3 -7.495 1.435 4.056 1.00 0.00 C HETATM 45 CD HYP A 3 -6.070 1.788 4.463 1.00 0.00 C HETATM 46 OD1 HYP A 3 -7.892 0.246 4.737 1.00 0.00 O HETATM 0 HD23 HYP A 3 -5.903 1.603 5.524 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -5.857 2.842 4.286 1.00 0.00 H new HETATM 0 HG HYP A 3 -8.242 2.196 4.281 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -7.999 0.436 5.692 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.256 2.074 1.982 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -8.151 0.577 2.158 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.157 -0.701 2.691 1.00 0.00 H new ATOM 54 N CYS A 4 -4.579 1.441 0.835 1.00 0.00 N ATOM 55 CA CYS A 4 -3.800 1.541 -0.395 1.00 0.00 C ATOM 56 C CYS A 4 -2.869 0.320 -0.562 1.00 0.00 C ATOM 57 O CYS A 4 -2.688 -0.126 -1.688 1.00 0.00 O ATOM 58 CB CYS A 4 -3.124 2.922 -0.424 1.00 0.00 C ATOM 59 SG CYS A 4 -1.603 2.965 0.496 1.00 0.00 S ATOM 0 H CYS A 4 -4.502 2.267 1.428 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.431 1.493 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.925 3.202 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.810 3.666 -0.018 1.00 0.00 H new ATOM 64 N CYS A 5 -2.360 -0.295 0.520 1.00 0.00 N ATOM 65 CA CYS A 5 -1.664 -1.599 0.495 1.00 0.00 C ATOM 66 C CYS A 5 -2.320 -2.584 -0.481 1.00 0.00 C ATOM 67 O CYS A 5 -1.655 -3.287 -1.238 1.00 0.00 O ATOM 68 CB CYS A 5 -1.633 -2.257 1.865 1.00 0.00 C ATOM 69 SG CYS A 5 -1.037 -3.962 1.887 1.00 0.00 S ATOM 0 H CYS A 5 -2.421 0.106 1.456 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.648 -1.376 0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.001 -1.660 2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.639 -2.235 2.283 1.00 0.00 H new ATOM 74 N TYR A 6 -3.649 -2.638 -0.457 1.00 0.00 N ATOM 75 CA TYR A 6 -4.425 -3.621 -1.205 1.00 0.00 C ATOM 76 C TYR A 6 -4.745 -3.112 -2.616 1.00 0.00 C ATOM 77 O TYR A 6 -5.633 -3.626 -3.298 1.00 0.00 O ATOM 78 CB TYR A 6 -5.699 -3.920 -0.405 1.00 0.00 C ATOM 79 CG TYR A 6 -5.500 -4.463 1.008 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.325 -5.153 1.379 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.531 -4.306 1.953 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.181 -5.666 2.682 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.404 -4.860 3.240 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.241 -5.562 3.595 1.00 0.00 C ATOM 85 OH TYR A 6 -5.129 -6.092 4.845 1.00 0.00 O ATOM 0 H TYR A 6 -4.222 -1.994 0.088 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.851 -4.538 -1.334 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.285 -3.003 -0.340 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.295 -4.639 -0.967 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.532 -5.288 0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.423 -3.758 1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.256 -6.139 2.978 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.203 -4.745 3.957 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.956 -5.928 5.345 1.00 0.00 H new ATOM 95 N HIS A 7 -4.031 -2.080 -3.061 1.00 0.00 N ATOM 96 CA HIS A 7 -4.084 -1.478 -4.378 1.00 0.00 C ATOM 97 C HIS A 7 -2.623 -1.254 -4.786 1.00 0.00 C ATOM 98 O HIS A 7 -2.077 -0.202 -4.466 1.00 0.00 O ATOM 99 CB HIS A 7 -4.853 -0.153 -4.281 1.00 0.00 C ATOM 100 CG HIS A 7 -6.238 -0.278 -3.678 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.016 -1.421 -3.786 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.914 0.597 -2.866 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.144 -1.190 -3.095 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.125 0.026 -2.526 1.00 0.00 N ATOM 0 H HIS A 7 -3.352 -1.613 -2.460 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.594 -2.098 -5.115 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.271 0.548 -3.683 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.941 0.276 -5.279 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.777 -2.273 -4.293 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.560 1.566 -2.547 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.961 -1.891 -3.008 1.00 0.00 H new ATOM 113 N PRO A 8 -1.975 -2.233 -5.441 1.00 0.00 N ATOM 114 CA PRO A 8 -0.529 -2.330 -5.615 1.00 0.00 C ATOM 115 C PRO A 8 0.215 -1.011 -5.829 1.00 0.00 C ATOM 116 O PRO A 8 1.254 -0.762 -5.221 1.00 0.00 O ATOM 117 CB PRO A 8 -0.332 -3.310 -6.766 1.00 0.00 C ATOM 118 CG PRO A 8 -1.474 -4.298 -6.526 1.00 0.00 C ATOM 119 CD PRO A 8 -2.608 -3.412 -6.012 1.00 0.00 C ATOM 0 HA PRO A 8 -0.079 -2.673 -4.684 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.409 -2.822 -7.738 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.644 -3.794 -6.729 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.754 -4.818 -7.442 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.199 -5.061 -5.798 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.285 -3.137 -6.821 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.202 -3.936 -5.263 1.00 0.00 H new ATOM 127 N THR A 9 -0.327 -0.153 -6.693 1.00 0.00 N ATOM 128 CA THR A 9 0.281 1.127 -7.020 1.00 0.00 C ATOM 129 C THR A 9 0.574 1.984 -5.780 1.00 0.00 C ATOM 130 O THR A 9 1.508 2.784 -5.812 1.00 0.00 O ATOM 131 CB THR A 9 -0.573 1.879 -8.050 1.00 0.00 C ATOM 132 OG1 THR A 9 0.142 2.975 -8.581 1.00 0.00 O ATOM 133 CG2 THR A 9 -1.894 2.376 -7.456 1.00 0.00 C ATOM 0 H THR A 9 -1.203 -0.331 -7.185 1.00 0.00 H new ATOM 0 HA THR A 9 1.253 0.919 -7.468 1.00 0.00 H new ATOM 0 HB THR A 9 -0.806 1.169 -8.844 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.416 3.443 -9.237 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.463 2.902 -8.223 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.472 1.526 -7.094 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.688 3.054 -6.628 1.00 0.00 H new ATOM 141 N CYS A 10 -0.198 1.847 -4.695 1.00 0.00 N ATOM 142 CA CYS A 10 0.132 2.521 -3.451 1.00 0.00 C ATOM 143 C CYS A 10 1.464 2.046 -2.913 1.00 0.00 C ATOM 144 O CYS A 10 2.336 2.835 -2.576 1.00 0.00 O ATOM 145 CB CYS A 10 -0.861 2.290 -2.357 1.00 0.00 C ATOM 146 SG CYS A 10 -0.413 3.474 -1.030 1.00 0.00 S ATOM 0 H CYS A 10 -1.045 1.280 -4.661 1.00 0.00 H new ATOM 0 HA CYS A 10 0.144 3.579 -3.713 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.879 2.461 -2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.816 1.262 -1.997 1.00 0.00 H new ATOM 151 N ASN A 11 1.524 0.748 -2.643 1.00 0.00 N ATOM 152 CA ASN A 11 2.473 0.179 -1.729 1.00 0.00 C ATOM 153 C ASN A 11 3.746 -0.274 -2.408 1.00 0.00 C ATOM 154 O ASN A 11 4.814 -0.223 -1.807 1.00 0.00 O ATOM 155 CB ASN A 11 1.765 -0.832 -0.848 1.00 0.00 C ATOM 156 CG ASN A 11 1.309 -2.104 -1.522 1.00 0.00 C ATOM 157 OD1 ASN A 11 1.163 -2.166 -2.734 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.951 -3.071 -0.691 1.00 0.00 N ATOM 0 H ASN A 11 0.900 0.061 -3.066 1.00 0.00 H new ATOM 0 HA ASN A 11 2.857 0.943 -1.052 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.433 -1.099 -0.029 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.894 -0.349 -0.404 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.528 -3.925 -1.054 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.098 -2.962 0.312 1.00 0.00 H new ATOM 165 N MET A 12 3.657 -0.508 -3.711 1.00 0.00 N ATOM 166 CA MET A 12 4.822 -0.390 -4.576 1.00 0.00 C ATOM 167 C MET A 12 5.461 1.003 -4.419 1.00 0.00 C ATOM 168 O MET A 12 6.680 1.130 -4.366 1.00 0.00 O ATOM 169 CB MET A 12 4.438 -0.753 -6.019 1.00 0.00 C ATOM 170 CG MET A 12 3.758 0.364 -6.797 1.00 0.00 C ATOM 171 SD MET A 12 4.876 1.513 -7.646 1.00 0.00 S ATOM 172 CE MET A 12 3.699 2.338 -8.750 1.00 0.00 C ATOM 0 H MET A 12 2.797 -0.778 -4.188 1.00 0.00 H new ATOM 0 HA MET A 12 5.593 -1.102 -4.281 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.338 -1.055 -6.555 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.775 -1.618 -5.997 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.094 -0.083 -7.537 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.132 0.934 -6.110 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.220 3.094 -9.337 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.252 1.603 -9.420 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.917 2.813 -8.158 1.00 0.00 H new ATOM 182 N SER A 13 4.622 2.037 -4.282 1.00 0.00 N ATOM 183 CA SER A 13 5.029 3.419 -4.036 1.00 0.00 C ATOM 184 C SER A 13 5.322 3.687 -2.549 1.00 0.00 C ATOM 185 O SER A 13 5.850 4.744 -2.214 1.00 0.00 O ATOM 186 CB SER A 13 3.965 4.389 -4.596 1.00 0.00 C ATOM 187 OG SER A 13 3.842 4.222 -5.991 1.00 0.00 O ATOM 0 H SER A 13 3.610 1.928 -4.342 1.00 0.00 H new ATOM 0 HA SER A 13 5.968 3.592 -4.562 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.005 4.205 -4.114 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.244 5.418 -4.368 1.00 0.00 H new ATOM 0 HG SER A 13 3.025 3.719 -6.189 1.00 0.00 H new ATOM 193 N ASN A 14 4.954 2.768 -1.647 1.00 0.00 N ATOM 194 CA ASN A 14 5.023 2.930 -0.198 1.00 0.00 C ATOM 195 C ASN A 14 5.230 1.571 0.466 1.00 0.00 C ATOM 196 O ASN A 14 4.266 0.981 0.953 1.00 0.00 O ATOM 197 CB ASN A 14 3.726 3.530 0.364 1.00 0.00 C ATOM 198 CG ASN A 14 3.509 4.983 -0.016 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.903 5.875 0.730 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.857 5.224 -1.148 1.00 0.00 N ATOM 0 H ASN A 14 4.586 1.857 -1.923 1.00 0.00 H new ATOM 0 HA ASN A 14 5.855 3.602 0.013 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.880 2.941 0.009 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.739 3.446 1.451 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.664 6.185 -1.431 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.550 4.448 -1.735 1.00 0.00 H new ATOM 207 N PRO A 15 6.460 1.059 0.556 1.00 0.00 N ATOM 208 CA PRO A 15 6.691 -0.175 1.282 1.00 0.00 C ATOM 209 C PRO A 15 6.321 -0.001 2.757 1.00 0.00 C ATOM 210 O PRO A 15 5.740 -0.895 3.367 1.00 0.00 O ATOM 211 CB PRO A 15 8.166 -0.514 1.058 1.00 0.00 C ATOM 212 CG PRO A 15 8.811 0.821 0.673 1.00 0.00 C ATOM 213 CD PRO A 15 7.683 1.605 0.001 1.00 0.00 C ATOM 0 HA PRO A 15 6.068 -0.998 0.931 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.619 -0.929 1.958 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.288 -1.256 0.269 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.193 1.345 1.549 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.653 0.676 -0.004 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.767 2.672 0.207 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.712 1.486 -1.082 1.00 0.00 H new ATOM 221 N GLN A 16 6.609 1.182 3.307 1.00 0.00 N ATOM 222 CA GLN A 16 6.437 1.551 4.706 1.00 0.00 C ATOM 223 C GLN A 16 5.148 1.050 5.372 1.00 0.00 C ATOM 224 O GLN A 16 5.143 0.764 6.566 1.00 0.00 O ATOM 225 CB GLN A 16 6.605 3.071 4.839 1.00 0.00 C ATOM 226 CG GLN A 16 5.536 3.879 4.084 1.00 0.00 C ATOM 227 CD GLN A 16 5.838 5.378 4.113 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.514 5.858 5.016 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.357 6.143 3.137 1.00 0.00 N ATOM 0 H GLN A 16 6.990 1.948 2.752 1.00 0.00 H new ATOM 0 HA GLN A 16 7.215 1.030 5.264 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.573 3.340 5.895 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.590 3.353 4.468 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.484 3.538 3.050 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.558 3.696 4.530 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.796 5.728 2.393 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.549 7.145 3.133 1.00 0.00 H new ATOM 238 N ILE A 17 4.058 0.940 4.611 1.00 0.00 N ATOM 239 CA ILE A 17 2.743 0.581 5.139 1.00 0.00 C ATOM 240 C ILE A 17 2.454 -0.907 5.184 1.00 0.00 C ATOM 241 O ILE A 17 1.538 -1.346 5.889 1.00 0.00 O ATOM 242 CB ILE A 17 1.623 1.260 4.346 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.925 1.169 2.850 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.419 2.703 4.811 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.723 1.533 2.005 1.00 0.00 C ATOM 0 H ILE A 17 4.064 1.099 3.603 1.00 0.00 H new ATOM 0 HA ILE A 17 2.770 0.935 6.169 1.00 0.00 H new ATOM 0 HB ILE A 17 0.683 0.740 4.531 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.754 1.834 2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.246 0.156 2.606 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.618 3.162 4.232 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.153 2.710 5.868 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.341 3.266 4.665 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.983 1.455 0.949 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.098 0.852 2.228 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.417 2.555 2.228 1.00 0.00 H new ATOM 257 N CYS A 18 3.124 -1.643 4.315 1.00 0.00 N ATOM 258 CA CYS A 18 2.709 -2.999 3.986 1.00 0.00 C ATOM 259 C CYS A 18 3.841 -3.941 3.557 1.00 0.00 C ATOM 260 O CYS A 18 3.569 -5.070 3.163 1.00 0.00 O ATOM 261 CB CYS A 18 1.562 -2.946 2.959 1.00 0.00 C ATOM 262 SG CYS A 18 0.153 -3.942 3.517 1.00 0.00 S ATOM 0 H CYS A 18 3.959 -1.326 3.823 1.00 0.00 H new ATOM 0 HA CYS A 18 2.351 -3.451 4.911 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.247 -1.913 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.914 -3.313 1.995 1.00 0.00 H new HETATM 267 N NH2 A 19 5.099 -3.526 3.634 1.00 0.00 N TER 270 NH2 A 19