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= 1.63 K(o=2.3,f=1) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.694 K(o=2.3,f=1) USER MOD Set 2.1: A 1 ARG N :NH3+ -178:sc= 0.956 (180deg=0) USER MOD Set 2.2: A 6 TYR OH : rot 159:sc= 1.91 USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.537 K(o=-0.54,f=-3.6!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0844 USER MOD Single : A 11 ASN : amide:sc= -1.76! X(o=-1.8!,f=-1.4) USER MOD Single : A 12 MET CE :methyl 171:sc= 0 (180deg=-0.0939) USER MOD Single : A 13 SER OG : rot 79:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.295 -2.978 7.735 1.00 0.00 N ATOM 2 CA ARG A 1 -4.090 -2.631 6.960 1.00 0.00 C ATOM 3 C ARG A 1 -4.363 -1.315 6.216 1.00 0.00 C ATOM 4 O ARG A 1 -5.527 -0.922 6.123 1.00 0.00 O ATOM 5 CB ARG A 1 -3.715 -3.837 6.075 1.00 0.00 C ATOM 6 CG ARG A 1 -2.656 -3.602 5.004 1.00 0.00 C ATOM 7 CD ARG A 1 -1.228 -3.579 5.577 1.00 0.00 C ATOM 8 NE ARG A 1 -0.616 -4.921 5.504 1.00 0.00 N ATOM 9 CZ ARG A 1 0.698 -5.187 5.612 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.535 -4.301 6.155 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.196 -6.330 5.133 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.121 -3.850 8.275 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.521 -2.203 8.391 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.094 -3.126 7.086 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.214 -2.444 7.581 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.368 -4.640 6.725 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.621 -4.193 5.584 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.728 -4.385 4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.857 -2.656 4.501 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.619 -2.865 5.022 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.252 -3.240 6.613 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.243 -5.713 5.360 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.181 -3.407 6.495 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.529 -4.518 6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 1 0.579 -7.006 4.683 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.193 -6.527 5.217 1.00 0.00 H new ATOM 27 N ASP A 2 -3.320 -0.605 5.782 1.00 0.00 N ATOM 28 CA ASP A 2 -3.458 0.693 5.132 1.00 0.00 C ATOM 29 C ASP A 2 -4.146 0.572 3.759 1.00 0.00 C ATOM 30 O ASP A 2 -3.839 -0.369 3.022 1.00 0.00 O ATOM 31 CB ASP A 2 -2.074 1.319 4.962 1.00 0.00 C ATOM 32 CG ASP A 2 -2.173 2.655 4.244 1.00 0.00 C ATOM 33 OD1 ASP A 2 -2.279 2.622 2.999 1.00 0.00 O ATOM 34 OD2 ASP A 2 -2.200 3.677 4.957 1.00 0.00 O ATOM 0 H ASP A 2 -2.354 -0.918 5.873 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.084 1.325 5.762 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.610 1.459 5.938 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.431 0.644 4.397 1.00 0.00 H new HETATM 39 N HYP A 3 -5.041 1.508 3.393 1.00 0.00 N HETATM 40 CA HYP A 3 -5.663 1.601 2.080 1.00 0.00 C HETATM 41 C HYP A 3 -4.762 1.250 0.892 1.00 0.00 C HETATM 42 O HYP A 3 -5.154 0.453 0.037 1.00 0.00 O HETATM 43 CB HYP A 3 -6.188 3.032 1.990 1.00 0.00 C HETATM 44 CG HYP A 3 -6.634 3.275 3.424 1.00 0.00 C HETATM 45 CD HYP A 3 -5.486 2.636 4.201 1.00 0.00 C HETATM 46 OD1 HYP A 3 -7.858 2.585 3.679 1.00 0.00 O HETATM 0 HD23 HYP A 3 -5.816 2.306 5.186 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -4.676 3.348 4.359 1.00 0.00 H new HETATM 0 HG HYP A 3 -6.819 4.319 3.675 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -8.137 2.745 4.605 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -5.416 3.734 1.675 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -7.011 3.124 1.282 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.448 0.848 2.001 1.00 0.00 H new ATOM 54 N CYS A 4 -3.574 1.853 0.789 1.00 0.00 N ATOM 55 CA CYS A 4 -2.712 1.637 -0.360 1.00 0.00 C ATOM 56 C CYS A 4 -2.219 0.188 -0.399 1.00 0.00 C ATOM 57 O CYS A 4 -1.960 -0.343 -1.478 1.00 0.00 O ATOM 58 CB CYS A 4 -1.547 2.647 -0.393 1.00 0.00 C ATOM 59 SG CYS A 4 -1.855 4.300 -1.039 1.00 0.00 S ATOM 0 H CYS A 4 -3.195 2.491 1.489 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.299 1.810 -1.262 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.173 2.754 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.743 2.206 -0.983 1.00 0.00 H new ATOM 64 N CYS A 5 -2.098 -0.504 0.737 1.00 0.00 N ATOM 65 CA CYS A 5 -1.511 -1.840 0.698 1.00 0.00 C ATOM 66 C CYS A 5 -2.433 -2.848 0.017 1.00 0.00 C ATOM 67 O CYS A 5 -1.943 -3.853 -0.493 1.00 0.00 O ATOM 68 CB CYS A 5 -1.001 -2.297 2.039 1.00 0.00 C ATOM 69 SG CYS A 5 -0.432 -4.001 2.238 1.00 0.00 S ATOM 0 H CYS A 5 -2.386 -0.176 1.659 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.622 -1.775 0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.175 -1.642 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.796 -2.131 2.765 1.00 0.00 H new ATOM 74 N TYR A 6 -3.721 -2.529 -0.121 1.00 0.00 N ATOM 75 CA TYR A 6 -4.655 -3.380 -0.847 1.00 0.00 C ATOM 76 C TYR A 6 -4.664 -3.028 -2.342 1.00 0.00 C ATOM 77 O TYR A 6 -5.498 -3.539 -3.091 1.00 0.00 O ATOM 78 CB TYR A 6 -6.064 -3.150 -0.287 1.00 0.00 C ATOM 79 CG TYR A 6 -6.185 -3.151 1.225 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.933 -4.314 1.977 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.562 -1.968 1.880 1.00 0.00 C ATOM 82 CE1 TYR A 6 -6.109 -4.300 3.375 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.671 -1.936 3.278 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.520 -3.117 4.018 1.00 0.00 C ATOM 85 OH TYR A 6 -6.749 -3.083 5.366 1.00 0.00 O ATOM 0 H TYR A 6 -4.139 -1.682 0.264 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.349 -4.419 -0.728 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.431 -2.194 -0.661 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.723 -3.922 -0.685 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.605 -5.216 1.483 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.769 -1.078 1.304 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.929 -5.195 3.952 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.871 -1.003 3.784 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.693 -2.158 5.684 1.00 0.00 H new ATOM 95 N HIS A 7 -3.824 -2.084 -2.781 1.00 0.00 N ATOM 96 CA HIS A 7 -3.838 -1.527 -4.127 1.00 0.00 C ATOM 97 C HIS A 7 -2.385 -1.398 -4.608 1.00 0.00 C ATOM 98 O HIS A 7 -1.786 -0.346 -4.399 1.00 0.00 O ATOM 99 CB HIS A 7 -4.539 -0.160 -4.085 1.00 0.00 C ATOM 100 CG HIS A 7 -5.928 -0.163 -3.484 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.789 -1.249 -3.546 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.547 0.809 -2.739 1.00 0.00 C ATOM 103 CE1 HIS A 7 -7.898 -0.901 -2.874 1.00 0.00 C ATOM 104 NE2 HIS A 7 -7.791 0.338 -2.366 1.00 0.00 N ATOM 0 H HIS A 7 -3.098 -1.679 -2.189 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.381 -2.169 -4.820 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.917 0.531 -3.517 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.602 0.229 -5.101 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.614 -2.139 -4.012 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.133 1.775 -2.488 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.764 -1.535 -2.757 1.00 0.00 H new ATOM 113 N PRO A 8 -1.814 -2.442 -5.234 1.00 0.00 N ATOM 114 CA PRO A 8 -0.392 -2.601 -5.504 1.00 0.00 C ATOM 115 C PRO A 8 0.395 -1.302 -5.658 1.00 0.00 C ATOM 116 O PRO A 8 1.116 -0.916 -4.743 1.00 0.00 O ATOM 117 CB PRO A 8 -0.309 -3.552 -6.693 1.00 0.00 C ATOM 118 CG PRO A 8 -1.470 -4.501 -6.391 1.00 0.00 C ATOM 119 CD PRO A 8 -2.528 -3.598 -5.753 1.00 0.00 C ATOM 0 HA PRO A 8 0.116 -3.021 -4.636 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.436 -3.035 -7.644 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.648 -4.072 -6.739 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.844 -4.975 -7.298 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.167 -5.300 -5.715 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.276 -3.297 -6.486 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.056 -4.120 -4.955 1.00 0.00 H new ATOM 127 N THR A 9 0.220 -0.598 -6.774 1.00 0.00 N ATOM 128 CA THR A 9 0.875 0.659 -7.112 1.00 0.00 C ATOM 129 C THR A 9 1.020 1.617 -5.921 1.00 0.00 C ATOM 130 O THR A 9 2.072 2.217 -5.710 1.00 0.00 O ATOM 131 CB THR A 9 0.044 1.302 -8.227 1.00 0.00 C ATOM 132 OG1 THR A 9 -0.271 0.308 -9.184 1.00 0.00 O ATOM 133 CG2 THR A 9 0.786 2.463 -8.888 1.00 0.00 C ATOM 0 H THR A 9 -0.419 -0.909 -7.506 1.00 0.00 H new ATOM 0 HA THR A 9 1.897 0.453 -7.431 1.00 0.00 H new ATOM 0 HB THR A 9 -0.869 1.713 -7.795 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.805 0.704 -9.904 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.164 2.892 -9.673 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.006 3.226 -8.142 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.718 2.100 -9.321 1.00 0.00 H new ATOM 141 N CYS A 10 -0.050 1.742 -5.139 1.00 0.00 N ATOM 142 CA CYS A 10 -0.173 2.580 -3.955 1.00 0.00 C ATOM 143 C CYS A 10 0.916 2.200 -2.948 1.00 0.00 C ATOM 144 O CYS A 10 1.568 3.072 -2.371 1.00 0.00 O ATOM 145 CB CYS A 10 -1.634 2.447 -3.501 1.00 0.00 C ATOM 146 SG CYS A 10 -2.559 3.899 -2.903 1.00 0.00 S ATOM 0 H CYS A 10 -0.909 1.226 -5.331 1.00 0.00 H new ATOM 0 HA CYS A 10 0.009 3.642 -4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.194 2.033 -4.340 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.656 1.703 -2.705 1.00 0.00 H new ATOM 151 N ASN A 11 1.122 0.901 -2.733 1.00 0.00 N ATOM 152 CA ASN A 11 2.126 0.349 -1.858 1.00 0.00 C ATOM 153 C ASN A 11 3.469 0.009 -2.484 1.00 0.00 C ATOM 154 O ASN A 11 4.464 -0.115 -1.782 1.00 0.00 O ATOM 155 CB ASN A 11 1.524 -0.779 -1.066 1.00 0.00 C ATOM 156 CG ASN A 11 1.237 -2.058 -1.830 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.132 -2.847 -2.108 1.00 0.00 O ATOM 158 ND2 ASN A 11 -0.051 -2.335 -1.974 1.00 0.00 N ATOM 0 H ASN A 11 0.562 0.182 -3.190 1.00 0.00 H new ATOM 0 HA ASN A 11 2.417 1.156 -1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.197 -1.016 -0.242 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.591 -0.428 -0.624 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.340 -3.245 -2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.753 -1.638 -1.726 1.00 0.00 H new ATOM 165 N MET A 12 3.532 -0.046 -3.803 1.00 0.00 N ATOM 166 CA MET A 12 4.804 0.044 -4.507 1.00 0.00 C ATOM 167 C MET A 12 5.394 1.428 -4.258 1.00 0.00 C ATOM 168 O MET A 12 6.569 1.573 -3.939 1.00 0.00 O ATOM 169 CB MET A 12 4.616 -0.238 -5.998 1.00 0.00 C ATOM 170 CG MET A 12 4.101 -1.667 -6.174 1.00 0.00 C ATOM 171 SD MET A 12 3.719 -2.164 -7.876 1.00 0.00 S ATOM 172 CE MET A 12 5.364 -2.067 -8.629 1.00 0.00 C ATOM 0 H MET A 12 2.719 -0.152 -4.410 1.00 0.00 H new ATOM 0 HA MET A 12 5.498 -0.709 -4.133 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.910 0.472 -6.429 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.560 -0.110 -6.527 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.847 -2.354 -5.774 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.201 -1.786 -5.570 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.331 -2.494 -9.631 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.676 -1.024 -8.689 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.076 -2.624 -8.020 1.00 0.00 H new ATOM 182 N SER A 13 4.532 2.439 -4.357 1.00 0.00 N ATOM 183 CA SER A 13 4.847 3.810 -3.996 1.00 0.00 C ATOM 184 C SER A 13 5.148 3.936 -2.497 1.00 0.00 C ATOM 185 O SER A 13 5.977 4.751 -2.102 1.00 0.00 O ATOM 186 CB SER A 13 3.694 4.720 -4.430 1.00 0.00 C ATOM 187 OG SER A 13 3.462 4.587 -5.819 1.00 0.00 O ATOM 0 H SER A 13 3.578 2.320 -4.698 1.00 0.00 H new ATOM 0 HA SER A 13 5.752 4.123 -4.517 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.791 4.463 -3.877 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.930 5.757 -4.191 1.00 0.00 H new ATOM 0 HG SER A 13 2.944 3.772 -5.988 1.00 0.00 H new ATOM 193 N ASN A 14 4.481 3.131 -1.661 1.00 0.00 N ATOM 194 CA ASN A 14 4.653 3.126 -0.208 1.00 0.00 C ATOM 195 C ASN A 14 4.891 1.717 0.335 1.00 0.00 C ATOM 196 O ASN A 14 3.975 1.108 0.883 1.00 0.00 O ATOM 197 CB ASN A 14 3.405 3.694 0.476 1.00 0.00 C ATOM 198 CG ASN A 14 3.148 5.150 0.135 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.608 6.033 0.853 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.401 5.401 -0.937 1.00 0.00 N ATOM 0 H ASN A 14 3.793 2.452 -1.985 1.00 0.00 H new ATOM 0 HA ASN A 14 5.526 3.742 0.007 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.538 3.101 0.186 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.513 3.594 1.556 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.187 6.364 -1.195 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.043 4.630 -1.501 1.00 0.00 H new ATOM 207 N PRO A 15 6.120 1.200 0.266 1.00 0.00 N ATOM 208 CA PRO A 15 6.461 -0.070 0.882 1.00 0.00 C ATOM 209 C PRO A 15 6.155 -0.063 2.380 1.00 0.00 C ATOM 210 O PRO A 15 5.625 -1.037 2.917 1.00 0.00 O ATOM 211 CB PRO A 15 7.953 -0.270 0.601 1.00 0.00 C ATOM 212 CG PRO A 15 8.248 0.640 -0.592 1.00 0.00 C ATOM 213 CD PRO A 15 7.234 1.772 -0.457 1.00 0.00 C ATOM 0 HA PRO A 15 5.870 -0.890 0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.559 0.001 1.466 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.176 -1.311 0.370 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.271 1.016 -0.563 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.130 0.109 -1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.659 2.619 0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.922 2.139 -1.435 1.00 0.00 H new ATOM 221 N GLN A 16 6.476 1.066 3.024 1.00 0.00 N ATOM 222 CA GLN A 16 6.395 1.337 4.453 1.00 0.00 C ATOM 223 C GLN A 16 5.163 0.763 5.158 1.00 0.00 C ATOM 224 O GLN A 16 5.244 0.335 6.305 1.00 0.00 O ATOM 225 CB GLN A 16 6.536 2.850 4.675 1.00 0.00 C ATOM 226 CG GLN A 16 5.437 3.687 3.996 1.00 0.00 C ATOM 227 CD GLN A 16 5.707 5.188 4.124 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.413 5.617 5.030 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.169 6.013 3.229 1.00 0.00 N ATOM 0 H GLN A 16 6.827 1.875 2.512 1.00 0.00 H new ATOM 0 HA GLN A 16 7.220 0.804 4.925 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.523 3.053 5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.508 3.173 4.301 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.374 3.417 2.942 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.472 3.452 4.444 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.584 5.642 2.481 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.342 7.016 3.291 1.00 0.00 H new ATOM 238 N ILE A 17 4.025 0.746 4.468 1.00 0.00 N ATOM 239 CA ILE A 17 2.746 0.332 5.038 1.00 0.00 C ATOM 240 C ILE A 17 2.472 -1.155 4.925 1.00 0.00 C ATOM 241 O ILE A 17 1.612 -1.698 5.623 1.00 0.00 O ATOM 242 CB ILE A 17 1.588 1.075 4.367 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.852 1.227 2.872 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.327 2.420 5.038 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.602 1.546 2.075 1.00 0.00 C ATOM 0 H ILE A 17 3.965 1.022 3.488 1.00 0.00 H new ATOM 0 HA ILE A 17 2.818 0.580 6.097 1.00 0.00 H new ATOM 0 HB ILE A 17 0.681 0.482 4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.586 2.018 2.718 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.292 0.305 2.492 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.499 2.922 4.537 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.074 2.261 6.086 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.221 3.040 4.970 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.858 1.641 1.020 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.125 0.743 2.201 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.173 2.483 2.430 1.00 0.00 H new ATOM 257 N CYS A 18 3.138 -1.776 3.971 1.00 0.00 N ATOM 258 CA CYS A 18 2.702 -3.016 3.357 1.00 0.00 C ATOM 259 C CYS A 18 3.755 -4.103 3.553 1.00 0.00 C ATOM 260 O CYS A 18 3.443 -5.179 4.069 1.00 0.00 O ATOM 261 CB CYS A 18 2.328 -2.739 1.900 1.00 0.00 C ATOM 262 SG CYS A 18 1.263 -3.983 1.103 1.00 0.00 S ATOM 0 H CYS A 18 4.018 -1.425 3.592 1.00 0.00 H new ATOM 0 HA CYS A 18 1.805 -3.405 3.839 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.825 -1.773 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.246 -2.650 1.320 1.00 0.00 H new HETATM 267 N NH2 A 19 5.005 -3.808 3.212 1.00 0.00 N TER 270 NH2 A 19