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= 1.29 K(o=1.4,f=0.38) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.0851 X(o=1.4,f=1) USER MOD Single : A 1 ARG N :NH3+ 152:sc= 0.156 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= -0.0284 USER MOD Single : A 7 HIS : no HE2:sc= -0.62 K(o=-0.62,f=-3.2!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 11 ASN : amide:sc= -2.92 K(o=-2.9,f=-6!) USER MOD Single : A 12 MET CE :methyl 177:sc= 0 (180deg=-0.00498) USER MOD Single : A 13 SER OG : rot -43:sc= 0.297 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.867 -1.671 8.464 1.00 0.00 N ATOM 2 CA ARG A 1 -3.151 -1.384 7.207 1.00 0.00 C ATOM 3 C ARG A 1 -3.902 -0.256 6.521 1.00 0.00 C ATOM 4 O ARG A 1 -5.103 -0.150 6.760 1.00 0.00 O ATOM 5 CB ARG A 1 -3.114 -2.616 6.282 1.00 0.00 C ATOM 6 CG ARG A 1 -1.718 -3.027 5.809 1.00 0.00 C ATOM 7 CD ARG A 1 -0.831 -3.552 6.950 1.00 0.00 C ATOM 8 NE ARG A 1 0.556 -3.792 6.502 1.00 0.00 N ATOM 9 CZ ARG A 1 1.179 -4.974 6.346 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.518 -6.129 6.482 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.479 -4.979 6.037 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.723 -2.667 8.726 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.500 -1.058 9.220 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.883 -1.490 8.334 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.118 -1.112 7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.567 -3.458 6.805 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.733 -2.414 5.408 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.811 -3.798 5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.231 -2.171 5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.829 -2.833 7.769 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.252 -4.478 7.341 1.00 0.00 H new ATOM 0 HE ARG A 1 1.108 -2.962 6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.477 -6.124 6.708 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.009 -7.015 6.360 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.980 -4.098 5.924 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.971 -5.864 5.914 1.00 0.00 H new ATOM 27 N ASP A 2 -3.224 0.545 5.701 1.00 0.00 N ATOM 28 CA ASP A 2 -3.900 1.538 4.887 1.00 0.00 C ATOM 29 C ASP A 2 -4.562 0.817 3.705 1.00 0.00 C ATOM 30 O ASP A 2 -3.917 -0.050 3.109 1.00 0.00 O ATOM 31 CB ASP A 2 -2.883 2.564 4.390 1.00 0.00 C ATOM 32 CG ASP A 2 -3.586 3.693 3.653 1.00 0.00 C ATOM 33 OD1 ASP A 2 -4.120 3.407 2.561 1.00 0.00 O ATOM 34 OD2 ASP A 2 -3.615 4.806 4.214 1.00 0.00 O ATOM 0 H ASP A 2 -2.211 0.522 5.587 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.660 2.062 5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.321 2.966 5.233 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.164 2.081 3.728 1.00 0.00 H new HETATM 39 N HYP A 3 -5.817 1.136 3.352 1.00 0.00 N HETATM 40 CA HYP A 3 -6.486 0.623 2.168 1.00 0.00 C HETATM 41 C HYP A 3 -5.591 0.546 0.927 1.00 0.00 C HETATM 42 O HYP A 3 -5.692 -0.400 0.146 1.00 0.00 O HETATM 43 CB HYP A 3 -7.675 1.560 1.950 1.00 0.00 C HETATM 44 CG HYP A 3 -8.048 1.944 3.378 1.00 0.00 C HETATM 45 CD HYP A 3 -6.680 2.081 4.039 1.00 0.00 C HETATM 46 OD1 HYP A 3 -8.777 0.884 3.995 1.00 0.00 O HETATM 0 HD23 HYP A 3 -6.736 1.858 5.104 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -6.300 3.098 3.946 1.00 0.00 H new HETATM 0 HG HYP A 3 -8.670 2.837 3.448 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -9.011 1.138 4.912 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.404 2.430 1.352 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -8.496 1.062 1.434 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.788 -0.413 2.324 1.00 0.00 H new ATOM 54 N CYS A 4 -4.725 1.539 0.724 1.00 0.00 N ATOM 55 CA CYS A 4 -3.819 1.609 -0.408 1.00 0.00 C ATOM 56 C CYS A 4 -2.953 0.342 -0.517 1.00 0.00 C ATOM 57 O CYS A 4 -2.667 -0.092 -1.627 1.00 0.00 O ATOM 58 CB CYS A 4 -2.996 2.902 -0.318 1.00 0.00 C ATOM 59 SG CYS A 4 -1.507 2.752 0.674 1.00 0.00 S ATOM 0 H CYS A 4 -4.637 2.332 1.360 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.392 1.645 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.720 3.215 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.621 3.690 0.101 1.00 0.00 H new ATOM 64 N CYS A 5 -2.566 -0.302 0.595 1.00 0.00 N ATOM 65 CA CYS A 5 -1.810 -1.563 0.538 1.00 0.00 C ATOM 66 C CYS A 5 -2.545 -2.600 -0.321 1.00 0.00 C ATOM 67 O CYS A 5 -1.938 -3.398 -1.031 1.00 0.00 O ATOM 68 CB CYS A 5 -1.521 -2.115 1.932 1.00 0.00 C ATOM 69 SG CYS A 5 -1.019 -3.849 2.053 1.00 0.00 S ATOM 0 H CYS A 5 -2.763 0.027 1.540 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.850 -1.347 0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.736 -1.505 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.416 -1.980 2.540 1.00 0.00 H new ATOM 74 N TYR A 6 -3.873 -2.554 -0.305 1.00 0.00 N ATOM 75 CA TYR A 6 -4.706 -3.496 -1.035 1.00 0.00 C ATOM 76 C TYR A 6 -4.979 -2.987 -2.457 1.00 0.00 C ATOM 77 O TYR A 6 -5.872 -3.475 -3.151 1.00 0.00 O ATOM 78 CB TYR A 6 -5.982 -3.697 -0.211 1.00 0.00 C ATOM 79 CG TYR A 6 -5.730 -4.008 1.262 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.687 -4.879 1.647 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.449 -3.315 2.256 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.397 -5.083 3.009 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.166 -3.532 3.618 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.200 -4.481 3.987 1.00 0.00 C ATOM 85 OH TYR A 6 -5.046 -4.822 5.296 1.00 0.00 O ATOM 0 H TYR A 6 -4.402 -1.857 0.219 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.210 -4.458 -1.164 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.593 -2.797 -0.282 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.560 -4.510 -0.649 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.109 -5.391 0.892 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.220 -2.614 1.972 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.560 -5.700 3.299 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.691 -2.970 4.376 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.679 -4.312 5.844 1.00 0.00 H new ATOM 95 N HIS A 7 -4.215 -1.986 -2.899 1.00 0.00 N ATOM 96 CA HIS A 7 -4.214 -1.384 -4.220 1.00 0.00 C ATOM 97 C HIS A 7 -2.738 -1.204 -4.606 1.00 0.00 C ATOM 98 O HIS A 7 -2.200 -0.115 -4.415 1.00 0.00 O ATOM 99 CB HIS A 7 -4.939 -0.034 -4.144 1.00 0.00 C ATOM 100 CG HIS A 7 -6.335 -0.106 -3.558 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.153 -1.220 -3.676 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.985 0.790 -2.749 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.275 -0.952 -2.989 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.217 0.261 -2.416 1.00 0.00 N ATOM 0 H HIS A 7 -3.528 -1.545 -2.287 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.726 -1.995 -4.963 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.341 0.653 -3.544 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.000 0.389 -5.147 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.943 -2.078 -4.186 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.600 1.746 -2.427 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.116 -1.625 -2.908 1.00 0.00 H new ATOM 113 N PRO A 8 -2.073 -2.266 -5.093 1.00 0.00 N ATOM 114 CA PRO A 8 -0.622 -2.416 -5.151 1.00 0.00 C ATOM 115 C PRO A 8 0.178 -1.156 -5.479 1.00 0.00 C ATOM 116 O PRO A 8 1.177 -0.860 -4.827 1.00 0.00 O ATOM 117 CB PRO A 8 -0.376 -3.546 -6.143 1.00 0.00 C ATOM 118 CG PRO A 8 -1.567 -4.464 -5.871 1.00 0.00 C ATOM 119 CD PRO A 8 -2.703 -3.492 -5.557 1.00 0.00 C ATOM 0 HA PRO A 8 -0.248 -2.641 -4.152 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.361 -3.190 -7.173 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.576 -4.047 -5.965 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.799 -5.087 -6.735 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.372 -5.137 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.312 -3.306 -6.442 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.366 -3.901 -4.795 1.00 0.00 H new ATOM 127 N THR A 9 -0.290 -0.394 -6.464 1.00 0.00 N ATOM 128 CA THR A 9 0.202 0.925 -6.817 1.00 0.00 C ATOM 129 C THR A 9 0.676 1.729 -5.602 1.00 0.00 C ATOM 130 O THR A 9 1.770 2.294 -5.627 1.00 0.00 O ATOM 131 CB THR A 9 -0.939 1.646 -7.542 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.525 0.753 -8.471 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.448 2.907 -8.250 1.00 0.00 C ATOM 0 H THR A 9 -1.058 -0.698 -7.062 1.00 0.00 H new ATOM 0 HA THR A 9 1.080 0.827 -7.455 1.00 0.00 H new ATOM 0 HB THR A 9 -1.680 1.959 -6.807 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.258 1.203 -8.940 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.285 3.391 -8.753 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.019 3.592 -7.518 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.311 2.639 -8.985 1.00 0.00 H new ATOM 141 N CYS A 10 -0.129 1.763 -4.531 1.00 0.00 N ATOM 142 CA CYS A 10 0.261 2.434 -3.301 1.00 0.00 C ATOM 143 C CYS A 10 1.637 1.998 -2.848 1.00 0.00 C ATOM 144 O CYS A 10 2.492 2.804 -2.518 1.00 0.00 O ATOM 145 CB CYS A 10 -0.639 2.106 -2.137 1.00 0.00 C ATOM 146 SG CYS A 10 -0.226 3.267 -0.783 1.00 0.00 S ATOM 0 H CYS A 10 -1.053 1.331 -4.500 1.00 0.00 H new ATOM 0 HA CYS A 10 0.212 3.494 -3.549 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.686 2.205 -2.422 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.492 1.075 -1.817 1.00 0.00 H new ATOM 151 N ASN A 11 1.710 0.693 -2.619 1.00 0.00 N ATOM 152 CA ASN A 11 2.582 0.052 -1.683 1.00 0.00 C ATOM 153 C ASN A 11 3.882 -0.395 -2.305 1.00 0.00 C ATOM 154 O ASN A 11 4.931 -0.339 -1.667 1.00 0.00 O ATOM 155 CB ASN A 11 1.763 -0.970 -0.920 1.00 0.00 C ATOM 156 CG ASN A 11 1.432 -2.279 -1.601 1.00 0.00 C ATOM 157 OD1 ASN A 11 1.775 -2.546 -2.744 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.662 -3.055 -0.860 1.00 0.00 N ATOM 0 H ASN A 11 1.121 0.027 -3.119 1.00 0.00 H new ATOM 0 HA ASN A 11 2.965 0.746 -0.935 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.296 -1.201 0.002 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.823 -0.497 -0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.316 -3.938 -1.235 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.414 -2.771 0.088 1.00 0.00 H new ATOM 165 N MET A 12 3.818 -0.642 -3.605 1.00 0.00 N ATOM 166 CA MET A 12 4.977 -0.504 -4.467 1.00 0.00 C ATOM 167 C MET A 12 5.628 0.860 -4.233 1.00 0.00 C ATOM 168 O MET A 12 6.833 0.960 -4.025 1.00 0.00 O ATOM 169 CB MET A 12 4.549 -0.693 -5.924 1.00 0.00 C ATOM 170 CG MET A 12 4.015 -2.114 -6.108 1.00 0.00 C ATOM 171 SD MET A 12 3.579 -2.522 -7.819 1.00 0.00 S ATOM 172 CE MET A 12 3.404 -4.318 -7.666 1.00 0.00 C ATOM 0 H MET A 12 2.969 -0.941 -4.086 1.00 0.00 H new ATOM 0 HA MET A 12 5.718 -1.268 -4.234 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.781 0.034 -6.188 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.394 -0.520 -6.590 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.766 -2.822 -5.757 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.135 -2.245 -5.479 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.083 -4.735 -8.621 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.362 -4.754 -7.383 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.661 -4.547 -6.902 1.00 0.00 H new ATOM 182 N SER A 13 4.801 1.905 -4.198 1.00 0.00 N ATOM 183 CA SER A 13 5.237 3.264 -3.905 1.00 0.00 C ATOM 184 C SER A 13 5.397 3.531 -2.399 1.00 0.00 C ATOM 185 O SER A 13 5.733 4.657 -2.039 1.00 0.00 O ATOM 186 CB SER A 13 4.244 4.270 -4.519 1.00 0.00 C ATOM 187 OG SER A 13 4.874 5.530 -4.632 1.00 0.00 O ATOM 0 H SER A 13 3.799 1.827 -4.375 1.00 0.00 H new ATOM 0 HA SER A 13 6.224 3.389 -4.351 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.916 3.924 -5.499 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.354 4.349 -3.895 1.00 0.00 H new ATOM 0 HG SER A 13 5.377 5.719 -3.813 1.00 0.00 H new ATOM 193 N ASN A 14 5.083 2.564 -1.523 1.00 0.00 N ATOM 194 CA ASN A 14 5.050 2.723 -0.080 1.00 0.00 C ATOM 195 C ASN A 14 5.327 1.407 0.646 1.00 0.00 C ATOM 196 O ASN A 14 4.427 0.821 1.261 1.00 0.00 O ATOM 197 CB ASN A 14 3.722 3.301 0.421 1.00 0.00 C ATOM 198 CG ASN A 14 3.548 4.785 0.159 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.903 5.601 1.007 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.966 5.126 -0.985 1.00 0.00 N ATOM 0 H ASN A 14 4.838 1.620 -1.821 1.00 0.00 H new ATOM 0 HA ASN A 14 5.844 3.434 0.150 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.902 2.762 -0.054 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.643 3.122 1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.793 6.109 -1.196 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.692 4.405 -1.653 1.00 0.00 H new ATOM 207 N PRO A 15 6.596 0.993 0.653 1.00 0.00 N ATOM 208 CA PRO A 15 7.148 0.031 1.588 1.00 0.00 C ATOM 209 C PRO A 15 6.612 0.268 3.002 1.00 0.00 C ATOM 210 O PRO A 15 6.205 -0.671 3.679 1.00 0.00 O ATOM 211 CB PRO A 15 8.665 0.211 1.482 1.00 0.00 C ATOM 212 CG PRO A 15 8.858 0.706 0.045 1.00 0.00 C ATOM 213 CD PRO A 15 7.634 1.591 -0.152 1.00 0.00 C ATOM 0 HA PRO A 15 6.863 -0.995 1.358 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.037 0.932 2.210 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.195 -0.725 1.661 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.787 1.263 -0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.886 -0.117 -0.670 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.835 2.615 0.163 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.343 1.631 -1.202 1.00 0.00 H new ATOM 221 N GLN A 16 6.560 1.552 3.382 1.00 0.00 N ATOM 222 CA GLN A 16 5.967 2.124 4.583 1.00 0.00 C ATOM 223 C GLN A 16 4.918 1.234 5.255 1.00 0.00 C ATOM 224 O GLN A 16 5.079 0.853 6.412 1.00 0.00 O ATOM 225 CB GLN A 16 5.436 3.521 4.222 1.00 0.00 C ATOM 226 CG GLN A 16 4.750 4.241 5.389 1.00 0.00 C ATOM 227 CD GLN A 16 4.464 5.717 5.107 1.00 0.00 C ATOM 228 OE1 GLN A 16 4.492 6.529 6.025 1.00 0.00 O ATOM 229 NE2 GLN A 16 4.192 6.101 3.862 1.00 0.00 N ATOM 0 H GLN A 16 6.973 2.278 2.797 1.00 0.00 H new ATOM 0 HA GLN A 16 6.737 2.205 5.350 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.264 4.134 3.865 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.729 3.429 3.397 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.813 3.734 5.619 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.380 4.163 6.275 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.172 5.413 3.109 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.003 7.083 3.661 1.00 0.00 H new ATOM 238 N ILE A 17 3.839 0.921 4.537 1.00 0.00 N ATOM 239 CA ILE A 17 2.784 0.048 5.051 1.00 0.00 C ATOM 240 C ILE A 17 3.031 -1.418 4.746 1.00 0.00 C ATOM 241 O ILE A 17 2.731 -2.314 5.540 1.00 0.00 O ATOM 242 CB ILE A 17 1.379 0.444 4.562 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.302 0.895 3.098 1.00 0.00 C ATOM 244 CG2 ILE A 17 0.757 1.462 5.519 1.00 0.00 C ATOM 245 CD1 ILE A 17 1.407 2.403 2.897 1.00 0.00 C ATOM 0 H ILE A 17 3.672 1.262 3.590 1.00 0.00 H new ATOM 0 HA ILE A 17 2.820 0.187 6.132 1.00 0.00 H new ATOM 0 HB ILE A 17 0.786 -0.470 4.576 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.102 0.410 2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.360 0.549 2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.237 1.735 5.164 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.679 1.025 6.515 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.385 2.352 5.562 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.343 2.634 1.834 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.592 2.898 3.425 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.361 2.757 3.288 1.00 0.00 H new ATOM 257 N CYS A 18 3.393 -1.613 3.499 1.00 0.00 N ATOM 258 CA CYS A 18 3.259 -2.853 2.763 1.00 0.00 C ATOM 259 C CYS A 18 4.327 -2.980 1.675 1.00 0.00 C ATOM 260 O CYS A 18 4.930 -4.036 1.521 1.00 0.00 O ATOM 261 CB CYS A 18 1.834 -2.914 2.203 1.00 0.00 C ATOM 262 SG CYS A 18 0.611 -3.720 3.264 1.00 0.00 S ATOM 0 H CYS A 18 3.812 -0.871 2.939 1.00 0.00 H new ATOM 0 HA CYS A 18 3.421 -3.705 3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.499 -1.897 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.861 -3.437 1.247 1.00 0.00 H new HETATM 267 N NH2 A 19 4.535 -1.930 0.885 1.00 0.00 N TER 270 NH2 A 19