USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 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= 1.6 K(o=2.6,f=0.26) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.971 K(o=2.6,f=0.26) USER MOD Set 2.1: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ -105:sc= 0.214 (180deg=0) USER MOD Single : A 3 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= -0.184 USER MOD Single : A 7 HIS : no HE2:sc= -0.38 K(o=-0.38,f=-3.5!) USER MOD Single : A 11 ASN : amide:sc= -3.08 X(o=-3.1,f=-3.3!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.189 -1.779 8.213 1.00 0.00 N ATOM 2 CA ARG A 1 -4.991 -1.627 7.366 1.00 0.00 C ATOM 3 C ARG A 1 -5.223 -0.417 6.475 1.00 0.00 C ATOM 4 O ARG A 1 -6.387 -0.075 6.277 1.00 0.00 O ATOM 5 CB ARG A 1 -4.776 -2.878 6.505 1.00 0.00 C ATOM 6 CG ARG A 1 -3.400 -3.022 5.839 1.00 0.00 C ATOM 7 CD ARG A 1 -2.257 -3.346 6.821 1.00 0.00 C ATOM 8 NE ARG A 1 -1.599 -2.155 7.400 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.275 -2.015 7.603 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.561 -3.051 7.491 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.238 -0.815 7.880 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.974 -1.459 9.179 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.965 -1.206 7.823 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.474 -2.779 8.235 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.103 -1.495 7.983 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.947 -3.755 7.129 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.536 -2.890 5.724 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.453 -3.809 5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.163 -2.096 5.315 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.652 -3.959 7.631 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.508 -3.946 6.304 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.198 -1.374 7.668 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.200 -3.973 7.247 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.560 -2.920 7.650 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -0.373 -0.000 7.939 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.241 -0.712 8.033 1.00 0.00 H new ATOM 27 N ASP A 2 -4.161 0.200 5.956 1.00 0.00 N ATOM 28 CA ASP A 2 -4.288 1.227 4.935 1.00 0.00 C ATOM 29 C ASP A 2 -4.815 0.562 3.653 1.00 0.00 C ATOM 30 O ASP A 2 -4.157 -0.344 3.136 1.00 0.00 O ATOM 31 CB ASP A 2 -2.927 1.897 4.711 1.00 0.00 C ATOM 32 CG ASP A 2 -2.953 2.982 3.639 1.00 0.00 C ATOM 33 OD1 ASP A 2 -3.884 2.967 2.803 1.00 0.00 O ATOM 34 OD2 ASP A 2 -2.014 3.801 3.666 1.00 0.00 O ATOM 0 H ASP A 2 -3.199 0.001 6.232 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.988 2.004 5.242 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.586 2.333 5.650 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.198 1.137 4.430 1.00 0.00 H new HETATM 39 N HYP A 3 -5.987 0.972 3.142 1.00 0.00 N HETATM 40 CA HYP A 3 -6.520 0.523 1.868 1.00 0.00 C HETATM 41 C HYP A 3 -5.477 0.457 0.754 1.00 0.00 C HETATM 42 O HYP A 3 -5.507 -0.458 -0.067 1.00 0.00 O HETATM 43 CB HYP A 3 -7.615 1.534 1.521 1.00 0.00 C HETATM 44 CG HYP A 3 -8.138 1.928 2.892 1.00 0.00 C HETATM 45 CD HYP A 3 -6.843 2.008 3.693 1.00 0.00 C HETATM 46 OD1 HYP A 3 -8.974 0.890 3.403 1.00 0.00 O HETATM 0 HD23 HYP A 3 -7.026 1.843 4.755 1.00 0.00 H new HETATM 0 HD22 HYP A 3 -6.382 2.991 3.598 1.00 0.00 H new HETATM 0 HG HYP A 3 -8.732 2.841 2.911 1.00 0.00 H new HETATM 0 HD1 HYP A 3 -9.309 1.145 4.288 1.00 0.00 H new HETATM 0 HB3 HYP A 3 -7.219 2.391 0.975 1.00 0.00 H new HETATM 0 HB2 HYP A 3 -8.394 1.092 0.900 1.00 0.00 H new HETATM 0 HA HYP A 3 -6.889 -0.499 1.955 1.00 0.00 H new ATOM 54 N CYS A 4 -4.582 1.444 0.683 1.00 0.00 N ATOM 55 CA CYS A 4 -3.632 1.567 -0.407 1.00 0.00 C ATOM 56 C CYS A 4 -2.734 0.314 -0.466 1.00 0.00 C ATOM 57 O CYS A 4 -2.418 -0.148 -1.556 1.00 0.00 O ATOM 58 CB CYS A 4 -2.882 2.909 -0.288 1.00 0.00 C ATOM 59 SG CYS A 4 -1.271 2.763 0.471 1.00 0.00 S ATOM 0 H CYS A 4 -4.501 2.179 1.385 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.138 1.600 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.768 3.342 -1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.487 3.604 0.294 1.00 0.00 H new ATOM 64 N CYS A 5 -2.383 -0.304 0.673 1.00 0.00 N ATOM 65 CA CYS A 5 -1.643 -1.578 0.699 1.00 0.00 C ATOM 66 C CYS A 5 -2.292 -2.626 -0.205 1.00 0.00 C ATOM 67 O CYS A 5 -1.603 -3.413 -0.846 1.00 0.00 O ATOM 68 CB CYS A 5 -1.551 -2.130 2.114 1.00 0.00 C ATOM 69 SG CYS A 5 -0.926 -1.037 3.388 1.00 0.00 S ATOM 0 H CYS A 5 -2.603 0.063 1.599 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.641 -1.365 0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.546 -2.460 2.412 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.916 -3.016 2.089 1.00 0.00 H new ATOM 74 N TYR A 6 -3.624 -2.616 -0.266 1.00 0.00 N ATOM 75 CA TYR A 6 -4.415 -3.574 -1.024 1.00 0.00 C ATOM 76 C TYR A 6 -4.650 -3.094 -2.460 1.00 0.00 C ATOM 77 O TYR A 6 -5.494 -3.636 -3.175 1.00 0.00 O ATOM 78 CB TYR A 6 -5.751 -3.755 -0.295 1.00 0.00 C ATOM 79 CG TYR A 6 -5.651 -4.073 1.189 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.639 -4.922 1.683 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.569 -3.494 2.087 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.609 -5.263 3.046 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.541 -3.847 3.447 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.641 -4.829 3.891 1.00 0.00 C ATOM 85 OH TYR A 6 -5.754 -5.340 5.149 1.00 0.00 O ATOM 0 H TYR A 6 -4.192 -1.924 0.223 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.880 -4.522 -1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.336 -2.843 -0.414 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.306 -4.556 -0.784 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.886 -5.311 1.013 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.295 -2.778 1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.797 -5.855 3.440 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.208 -3.366 4.147 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.522 -4.931 5.601 1.00 0.00 H new ATOM 95 N HIS A 7 -3.962 -2.033 -2.880 1.00 0.00 N ATOM 96 CA HIS A 7 -4.069 -1.412 -4.188 1.00 0.00 C ATOM 97 C HIS A 7 -2.634 -1.163 -4.666 1.00 0.00 C ATOM 98 O HIS A 7 -2.091 -0.094 -4.397 1.00 0.00 O ATOM 99 CB HIS A 7 -4.867 -0.107 -4.061 1.00 0.00 C ATOM 100 CG HIS A 7 -6.228 -0.262 -3.415 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.970 -1.433 -3.465 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.920 0.624 -2.628 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.080 -1.221 -2.742 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.093 0.017 -2.222 1.00 0.00 N ATOM 0 H HIS A 7 -3.282 -1.564 -2.282 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.594 -2.039 -4.908 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.282 0.606 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.997 0.322 -5.054 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.720 -2.291 -3.957 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.602 1.624 -2.370 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.862 -1.952 -2.597 1.00 0.00 H new ATOM 113 N PRO A 8 -2.007 -2.146 -5.334 1.00 0.00 N ATOM 114 CA PRO A 8 -0.575 -2.213 -5.596 1.00 0.00 C ATOM 115 C PRO A 8 0.113 -0.888 -5.907 1.00 0.00 C ATOM 116 O PRO A 8 1.181 -0.610 -5.370 1.00 0.00 O ATOM 117 CB PRO A 8 -0.418 -3.234 -6.718 1.00 0.00 C ATOM 118 CG PRO A 8 -1.529 -4.232 -6.396 1.00 0.00 C ATOM 119 CD PRO A 8 -2.646 -3.356 -5.829 1.00 0.00 C ATOM 0 HA PRO A 8 -0.060 -2.508 -4.682 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.547 -2.783 -7.702 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.566 -3.702 -6.709 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.854 -4.771 -7.286 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.200 -4.979 -5.674 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.382 -3.120 -6.597 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.175 -3.872 -5.028 1.00 0.00 H new ATOM 127 N THR A 9 -0.500 -0.063 -6.755 1.00 0.00 N ATOM 128 CA THR A 9 0.073 1.208 -7.175 1.00 0.00 C ATOM 129 C THR A 9 0.363 2.159 -6.005 1.00 0.00 C ATOM 130 O THR A 9 1.249 3.002 -6.123 1.00 0.00 O ATOM 131 CB THR A 9 -0.810 1.873 -8.240 1.00 0.00 C ATOM 132 OG1 THR A 9 -0.129 2.957 -8.837 1.00 0.00 O ATOM 133 CG2 THR A 9 -2.134 2.372 -7.655 1.00 0.00 C ATOM 0 H THR A 9 -1.411 -0.261 -7.169 1.00 0.00 H new ATOM 0 HA THR A 9 1.043 0.984 -7.619 1.00 0.00 H new ATOM 0 HB THR A 9 -1.031 1.114 -8.991 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.703 3.371 -9.515 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.728 2.836 -8.443 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.685 1.532 -7.232 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.933 3.104 -6.873 1.00 0.00 H new ATOM 141 N CYS A 10 -0.360 2.052 -4.885 1.00 0.00 N ATOM 142 CA CYS A 10 0.074 2.710 -3.660 1.00 0.00 C ATOM 143 C CYS A 10 1.449 2.203 -3.275 1.00 0.00 C ATOM 144 O CYS A 10 2.376 2.949 -2.981 1.00 0.00 O ATOM 145 CB CYS A 10 -0.813 2.420 -2.491 1.00 0.00 C ATOM 146 SG CYS A 10 -0.212 3.438 -1.093 1.00 0.00 S ATOM 0 H CYS A 10 -1.230 1.526 -4.806 1.00 0.00 H new ATOM 0 HA CYS A 10 0.056 3.779 -3.872 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.850 2.661 -2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.782 1.360 -2.237 1.00 0.00 H new ATOM 151 N ASN A 11 1.454 0.893 -3.054 1.00 0.00 N ATOM 152 CA ASN A 11 2.278 0.256 -2.071 1.00 0.00 C ATOM 153 C ASN A 11 3.602 -0.214 -2.639 1.00 0.00 C ATOM 154 O ASN A 11 4.615 -0.210 -1.946 1.00 0.00 O ATOM 155 CB ASN A 11 1.435 -0.777 -1.333 1.00 0.00 C ATOM 156 CG ASN A 11 1.865 -0.862 0.111 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.691 -1.686 0.479 1.00 0.00 O ATOM 158 ND2 ASN A 11 1.214 -0.058 0.944 1.00 0.00 N ATOM 0 H ASN A 11 0.866 0.242 -3.574 1.00 0.00 H new ATOM 0 HA ASN A 11 2.612 0.967 -1.316 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.381 -0.506 -1.391 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.540 -1.751 -1.810 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.393 -0.110 1.947 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.535 0.611 0.581 1.00 0.00 H new ATOM 165 N MET A 12 3.613 -0.428 -3.953 1.00 0.00 N ATOM 166 CA MET A 12 4.824 -0.323 -4.753 1.00 0.00 C ATOM 167 C MET A 12 5.570 0.973 -4.401 1.00 0.00 C ATOM 168 O MET A 12 6.791 0.993 -4.280 1.00 0.00 O ATOM 169 CB MET A 12 4.468 -0.412 -6.250 1.00 0.00 C ATOM 170 CG MET A 12 3.928 0.887 -6.853 1.00 0.00 C ATOM 171 SD MET A 12 3.593 0.761 -8.630 1.00 0.00 S ATOM 172 CE MET A 12 3.375 2.516 -9.023 1.00 0.00 C ATOM 0 H MET A 12 2.782 -0.679 -4.489 1.00 0.00 H new ATOM 0 HA MET A 12 5.495 -1.152 -4.529 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.357 -0.713 -6.804 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.725 -1.198 -6.388 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.010 1.167 -6.335 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.648 1.687 -6.681 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.160 2.627 -10.086 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.546 2.919 -8.441 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.288 3.060 -8.779 1.00 0.00 H new ATOM 182 N SER A 13 4.802 2.051 -4.205 1.00 0.00 N ATOM 183 CA SER A 13 5.281 3.384 -3.878 1.00 0.00 C ATOM 184 C SER A 13 5.430 3.562 -2.363 1.00 0.00 C ATOM 185 O SER A 13 5.840 4.634 -1.925 1.00 0.00 O ATOM 186 CB SER A 13 4.296 4.432 -4.446 1.00 0.00 C ATOM 187 OG SER A 13 5.011 5.509 -5.017 1.00 0.00 O ATOM 0 H SER A 13 3.785 2.008 -4.275 1.00 0.00 H new ATOM 0 HA SER A 13 6.265 3.523 -4.326 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.655 3.971 -5.198 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.644 4.798 -3.653 1.00 0.00 H new ATOM 0 HG SER A 13 4.380 6.167 -5.376 1.00 0.00 H new ATOM 193 N ASN A 14 5.043 2.563 -1.555 1.00 0.00 N ATOM 194 CA ASN A 14 5.088 2.625 -0.111 1.00 0.00 C ATOM 195 C ASN A 14 5.261 1.245 0.516 1.00 0.00 C ATOM 196 O ASN A 14 4.353 0.733 1.164 1.00 0.00 O ATOM 197 CB ASN A 14 3.817 3.247 0.475 1.00 0.00 C ATOM 198 CG ASN A 14 3.569 4.700 0.123 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.970 5.590 0.867 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.848 4.943 -0.966 1.00 0.00 N ATOM 0 H ASN A 14 4.684 1.676 -1.909 1.00 0.00 H new ATOM 0 HA ASN A 14 5.950 3.249 0.125 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.961 2.661 0.140 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.859 3.158 1.561 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.606 5.902 -1.214 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.537 4.170 -1.555 1.00 0.00 H new ATOM 207 N PRO A 15 6.453 0.670 0.420 1.00 0.00 N ATOM 208 CA PRO A 15 6.852 -0.459 1.234 1.00 0.00 C ATOM 209 C PRO A 15 6.544 -0.203 2.710 1.00 0.00 C ATOM 210 O PRO A 15 5.985 -1.051 3.400 1.00 0.00 O ATOM 211 CB PRO A 15 8.356 -0.599 0.978 1.00 0.00 C ATOM 212 CG PRO A 15 8.551 0.027 -0.410 1.00 0.00 C ATOM 213 CD PRO A 15 7.520 1.154 -0.415 1.00 0.00 C ATOM 0 HA PRO A 15 6.313 -1.372 0.982 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.941 -0.079 1.737 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.669 -1.643 0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.565 0.404 -0.546 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.369 -0.692 -1.208 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.942 2.080 -0.023 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.169 1.366 -1.425 1.00 0.00 H new ATOM 221 N GLN A 16 6.885 1.008 3.159 1.00 0.00 N ATOM 222 CA GLN A 16 6.864 1.463 4.539 1.00 0.00 C ATOM 223 C GLN A 16 5.613 1.095 5.346 1.00 0.00 C ATOM 224 O GLN A 16 5.693 0.978 6.566 1.00 0.00 O ATOM 225 CB GLN A 16 7.142 2.972 4.573 1.00 0.00 C ATOM 226 CG GLN A 16 6.094 3.803 3.814 1.00 0.00 C ATOM 227 CD GLN A 16 6.409 5.299 3.848 1.00 0.00 C ATOM 228 OE1 GLN A 16 7.222 5.751 4.646 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.781 6.090 2.983 1.00 0.00 N ATOM 0 H GLN A 16 7.202 1.739 2.522 1.00 0.00 H new ATOM 0 HA GLN A 16 7.655 0.914 5.051 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.177 3.304 5.611 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.126 3.162 4.144 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.047 3.467 2.778 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.110 3.630 4.250 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.108 5.695 2.327 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.973 7.092 2.976 1.00 0.00 H new ATOM 238 N ILE A 17 4.465 0.905 4.690 1.00 0.00 N ATOM 239 CA ILE A 17 3.219 0.572 5.382 1.00 0.00 C ATOM 240 C ILE A 17 3.060 -0.926 5.554 1.00 0.00 C ATOM 241 O ILE A 17 2.522 -1.414 6.553 1.00 0.00 O ATOM 242 CB ILE A 17 1.958 1.129 4.683 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.276 1.945 3.436 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.076 1.915 5.658 1.00 0.00 C ATOM 245 CD1 ILE A 17 1.051 2.602 2.814 1.00 0.00 C ATOM 0 H ILE A 17 4.374 0.977 3.677 1.00 0.00 H new ATOM 0 HA ILE A 17 3.302 1.053 6.357 1.00 0.00 H new ATOM 0 HB ILE A 17 1.393 0.262 4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.003 2.716 3.691 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.746 1.297 2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.199 2.292 5.132 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.759 1.261 6.470 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.642 2.752 6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.350 3.167 1.931 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.332 1.834 2.528 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.593 3.276 3.538 1.00 0.00 H new ATOM 257 N CYS A 18 3.417 -1.606 4.480 1.00 0.00 N ATOM 258 CA CYS A 18 2.902 -2.906 4.102 1.00 0.00 C ATOM 259 C CYS A 18 3.959 -3.686 3.319 1.00 0.00 C ATOM 260 O CYS A 18 4.489 -4.675 3.816 1.00 0.00 O ATOM 261 CB CYS A 18 1.572 -2.710 3.351 1.00 0.00 C ATOM 262 SG CYS A 18 0.176 -2.365 4.446 1.00 0.00 S ATOM 0 H CYS A 18 4.106 -1.249 3.818 1.00 0.00 H new ATOM 0 HA CYS A 18 2.685 -3.517 4.978 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.681 -1.889 2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.356 -3.606 2.769 1.00 0.00 H new HETATM 267 N NH2 A 19 4.272 -3.267 2.099 1.00 0.00 N TER 270 NH2 A 19