USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 130 hydrogens (0 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 1 CYS H1 : A 1 CYS N : A 16 ILE C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 16 ILE C :(NH2R) USER MOD Set 1.1: A 10 THR OG1 : rot 74:sc= 1.23 USER MOD Set 1.2: A 12 SER OG : rot 175:sc= 1.08 USER MOD Set 2.1: A 2 THR OG1 : rot 180:sc= 0.356 USER MOD Set 2.2: A 4 SER OG : rot -93:sc= 0.176 USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.917 (180deg=0.251) USER MOD Single : A 3 LYS NZ :NH3+ 157:sc= -0.0176 (180deg=-0.713) USER MOD Single : A 11 LYS NZ :NH3+ -167:sc=-0.00823 (180deg=-0.132) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.238 -1.857 -0.208 1.00 0.00 N ATOM 2 CA CYS A 1 -1.439 -1.134 0.202 1.00 0.00 C ATOM 3 C CYS A 1 -2.538 -2.154 0.551 1.00 0.00 C ATOM 4 O CYS A 1 -2.476 -3.317 0.164 1.00 0.00 O ATOM 5 CB CYS A 1 -1.859 -0.163 -0.916 1.00 0.00 C ATOM 6 SG CYS A 1 -0.527 0.500 -1.951 1.00 0.00 S ATOM 0 H3 CYS A 1 0.295 -1.284 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.251 -0.533 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.572 -0.675 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.387 0.675 -0.460 1.00 0.00 H new ATOM 11 N THR A 2 -3.566 -1.714 1.271 1.00 0.00 N ATOM 12 CA THR A 2 -4.730 -2.511 1.640 1.00 0.00 C ATOM 13 C THR A 2 -5.807 -2.488 0.545 1.00 0.00 C ATOM 14 O THR A 2 -5.795 -1.637 -0.351 1.00 0.00 O ATOM 15 CB THR A 2 -5.389 -2.098 2.968 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.945 -0.812 2.855 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.426 -2.109 4.148 1.00 0.00 C ATOM 0 H THR A 2 -3.612 -0.759 1.626 1.00 0.00 H new ATOM 0 HA THR A 2 -4.329 -3.517 1.765 1.00 0.00 H new ATOM 0 HB THR A 2 -6.162 -2.841 3.164 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.363 -0.560 3.705 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.955 -1.808 5.052 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.024 -3.113 4.280 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.609 -1.413 3.957 1.00 0.00 H new ATOM 25 N LYS A 3 -6.760 -3.424 0.615 1.00 0.00 N ATOM 26 CA LYS A 3 -7.869 -3.554 -0.344 1.00 0.00 C ATOM 27 C LYS A 3 -8.972 -2.501 -0.152 1.00 0.00 C ATOM 28 O LYS A 3 -10.138 -2.736 -0.456 1.00 0.00 O ATOM 29 CB LYS A 3 -8.423 -4.977 -0.367 1.00 0.00 C ATOM 30 CG LYS A 3 -9.173 -5.309 0.942 1.00 0.00 C ATOM 31 CD LYS A 3 -9.143 -6.807 1.281 1.00 0.00 C ATOM 32 CE LYS A 3 -9.275 -7.028 2.793 1.00 0.00 C ATOM 33 NZ LYS A 3 -10.199 -6.044 3.408 1.00 0.00 N ATOM 0 H LYS A 3 -6.785 -4.127 1.353 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.447 -3.349 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -9.098 -5.093 -1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.607 -5.685 -0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.729 -4.746 1.763 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.209 -4.981 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.954 -7.318 0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.211 -7.246 0.925 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.638 -8.038 2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.294 -6.948 3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.571 -6.428 4.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.687 -5.159 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.988 -5.855 2.757 1.00 0.00 H new ATOM 47 N SER A 4 -8.587 -1.331 0.340 1.00 0.00 N ATOM 48 CA SER A 4 -9.484 -0.184 0.521 1.00 0.00 C ATOM 49 C SER A 4 -9.361 0.861 -0.600 1.00 0.00 C ATOM 50 O SER A 4 -8.438 0.791 -1.420 1.00 0.00 O ATOM 51 CB SER A 4 -9.228 0.449 1.889 1.00 0.00 C ATOM 52 OG SER A 4 -8.018 1.171 1.862 1.00 0.00 O ATOM 0 H SER A 4 -7.628 -1.143 0.631 1.00 0.00 H new ATOM 0 HA SER A 4 -10.507 -0.556 0.471 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.052 1.112 2.153 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.183 -0.325 2.655 1.00 0.00 H new ATOM 0 HG SER A 4 -7.287 0.597 2.173 1.00 0.00 H new ATOM 58 N ILE A 5 -10.286 1.819 -0.604 1.00 0.00 N ATOM 59 CA ILE A 5 -10.445 2.978 -1.492 1.00 0.00 C ATOM 60 C ILE A 5 -10.682 4.304 -0.731 1.00 0.00 C ATOM 61 O ILE A 5 -11.789 4.511 -0.229 1.00 0.00 O ATOM 62 CB ILE A 5 -11.539 2.736 -2.563 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.345 1.435 -3.373 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.634 3.945 -3.508 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.115 1.362 -4.700 1.00 0.00 C ATOM 0 H ILE A 5 -11.029 1.803 0.094 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.491 3.090 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.475 2.614 -2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.282 1.313 -3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.646 0.592 -2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.406 3.763 -4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.888 4.836 -2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.676 4.094 -4.005 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.909 0.409 -5.188 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.184 1.446 -4.505 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.799 2.178 -5.349 1.00 0.00 H new ATOM 77 N PRO A 6 -9.685 5.204 -0.601 1.00 0.00 N ATOM 78 CA PRO A 6 -8.332 5.113 -1.146 1.00 0.00 C ATOM 79 C PRO A 6 -7.365 4.099 -0.484 1.00 0.00 C ATOM 80 O PRO A 6 -7.273 4.163 0.740 1.00 0.00 O ATOM 81 CB PRO A 6 -7.768 6.538 -1.077 1.00 0.00 C ATOM 82 CG PRO A 6 -8.671 7.352 -0.152 1.00 0.00 C ATOM 83 CD PRO A 6 -9.865 6.449 0.142 1.00 0.00 C ATOM 0 HA PRO A 6 -8.411 4.710 -2.156 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.745 6.526 -0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.736 6.985 -2.071 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.150 7.626 0.765 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.988 8.280 -0.628 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.936 6.248 1.211 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.794 6.938 -0.153 1.00 0.00 H new ATOM 91 N PRO A 7 -6.641 3.186 -1.171 1.00 0.00 N ATOM 92 CA PRO A 7 -5.720 2.291 -0.471 1.00 0.00 C ATOM 93 C PRO A 7 -4.562 3.074 0.170 1.00 0.00 C ATOM 94 O PRO A 7 -4.056 4.025 -0.420 1.00 0.00 O ATOM 95 CB PRO A 7 -5.150 1.344 -1.533 1.00 0.00 C ATOM 96 CG PRO A 7 -5.460 2.009 -2.872 1.00 0.00 C ATOM 97 CD PRO A 7 -6.642 2.934 -2.611 1.00 0.00 C ATOM 0 HA PRO A 7 -6.242 1.760 0.325 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.077 1.205 -1.402 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.609 0.358 -1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.600 2.568 -3.240 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.705 1.266 -3.631 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.542 3.864 -3.171 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.577 2.472 -2.926 1.00 0.00 H new ATOM 105 N ILE A 8 -4.115 2.660 1.359 1.00 0.00 N ATOM 106 CA ILE A 8 -2.974 3.278 2.057 1.00 0.00 C ATOM 107 C ILE A 8 -1.711 2.407 1.975 1.00 0.00 C ATOM 108 O ILE A 8 -1.768 1.250 2.372 1.00 0.00 O ATOM 109 CB ILE A 8 -3.353 3.701 3.493 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.195 4.993 3.455 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.123 3.877 4.406 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.734 5.399 4.829 1.00 0.00 C ATOM 0 H ILE A 8 -4.534 1.883 1.871 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.718 4.200 1.536 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.945 2.894 3.925 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.587 5.804 3.056 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.031 4.855 2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.449 4.175 5.403 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.579 2.935 4.469 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.470 4.646 3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.318 6.315 4.735 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.368 4.604 5.221 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.901 5.568 5.511 1.00 0.00 H new ATOM 124 N CYS A 9 -0.614 2.961 1.449 1.00 0.00 N ATOM 125 CA CYS A 9 0.712 2.381 1.180 1.00 0.00 C ATOM 126 C CYS A 9 1.923 2.807 2.046 1.00 0.00 C ATOM 127 O CYS A 9 2.096 4.001 2.268 1.00 0.00 O ATOM 128 CB CYS A 9 1.001 2.619 -0.311 1.00 0.00 C ATOM 129 SG CYS A 9 -0.345 2.465 -1.505 1.00 0.00 S ATOM 0 H CYS A 9 -0.634 3.941 1.168 1.00 0.00 H new ATOM 0 HA CYS A 9 0.624 1.334 1.470 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.413 3.623 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.785 1.922 -0.609 1.00 0.00 H new ATOM 134 N THR A 10 2.790 1.908 2.511 1.00 0.00 N ATOM 135 CA THR A 10 4.007 2.241 3.255 1.00 0.00 C ATOM 136 C THR A 10 5.093 2.754 2.293 1.00 0.00 C ATOM 137 O THR A 10 4.993 2.581 1.080 1.00 0.00 O ATOM 138 CB THR A 10 4.471 1.074 4.138 1.00 0.00 C ATOM 139 OG1 THR A 10 4.523 -0.086 3.348 1.00 0.00 O ATOM 140 CG2 THR A 10 3.637 0.762 5.377 1.00 0.00 C ATOM 0 H THR A 10 2.664 0.905 2.378 1.00 0.00 H new ATOM 0 HA THR A 10 3.787 3.053 3.948 1.00 0.00 H new ATOM 0 HB THR A 10 5.438 1.396 4.526 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.299 -0.041 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.076 -0.083 5.908 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.619 1.633 6.032 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.619 0.513 5.077 1.00 0.00 H new ATOM 148 N LYS A 11 6.139 3.386 2.835 1.00 0.00 N ATOM 149 CA LYS A 11 7.255 3.942 2.059 1.00 0.00 C ATOM 150 C LYS A 11 8.304 2.883 1.707 1.00 0.00 C ATOM 151 O LYS A 11 9.504 3.157 1.746 1.00 0.00 O ATOM 152 CB LYS A 11 7.926 5.087 2.848 1.00 0.00 C ATOM 153 CG LYS A 11 8.871 5.881 1.934 1.00 0.00 C ATOM 154 CD LYS A 11 10.283 6.120 2.473 1.00 0.00 C ATOM 155 CE LYS A 11 10.305 7.242 3.527 1.00 0.00 C ATOM 156 NZ LYS A 11 10.047 8.586 2.952 1.00 0.00 N ATOM 0 H LYS A 11 6.237 3.528 3.840 1.00 0.00 H new ATOM 0 HA LYS A 11 6.840 4.321 1.125 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.164 5.750 3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.483 4.679 3.692 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.951 5.355 0.983 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.415 6.849 1.726 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.666 5.199 2.913 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.948 6.380 1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.556 7.030 4.290 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.275 7.246 4.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.289 9.316 3.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.630 8.717 2.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.042 8.668 2.699 1.00 0.00 H new ATOM 170 N SER A 12 7.818 1.699 1.365 1.00 0.00 N ATOM 171 CA SER A 12 8.545 0.499 0.940 1.00 0.00 C ATOM 172 C SER A 12 8.499 0.377 -0.600 1.00 0.00 C ATOM 173 O SER A 12 7.659 1.023 -1.230 1.00 0.00 O ATOM 174 CB SER A 12 7.957 -0.726 1.650 1.00 0.00 C ATOM 175 OG SER A 12 6.546 -0.661 1.636 1.00 0.00 O ATOM 0 H SER A 12 6.812 1.533 1.377 1.00 0.00 H new ATOM 0 HA SER A 12 9.596 0.568 1.221 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.292 -1.638 1.157 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.317 -0.769 2.678 1.00 0.00 H new ATOM 0 HG SER A 12 6.177 -1.484 2.018 1.00 0.00 H new ATOM 181 N ILE A 13 9.367 -0.441 -1.198 1.00 0.00 N ATOM 182 CA ILE A 13 9.502 -0.757 -2.629 1.00 0.00 C ATOM 183 C ILE A 13 9.654 -2.251 -3.008 1.00 0.00 C ATOM 184 O ILE A 13 10.675 -2.857 -2.696 1.00 0.00 O ATOM 185 CB ILE A 13 10.600 0.087 -3.323 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.559 1.588 -2.949 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.541 -0.057 -4.853 1.00 0.00 C ATOM 188 CD1 ILE A 13 11.922 2.296 -2.935 1.00 0.00 C ATOM 0 H ILE A 13 10.059 -0.948 -0.646 1.00 0.00 H new ATOM 0 HA ILE A 13 8.521 -0.476 -3.012 1.00 0.00 H new ATOM 0 HB ILE A 13 11.542 -0.317 -2.951 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.907 2.104 -3.654 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.105 1.688 -1.963 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.326 0.549 -5.306 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.686 -1.102 -5.126 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.569 0.280 -5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.786 3.342 -2.662 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.575 1.813 -2.208 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.374 2.236 -3.925 1.00 0.00 H new ATOM 200 N PRO A 14 8.666 -2.870 -3.671 1.00 0.00 N ATOM 201 CA PRO A 14 7.408 -2.267 -4.099 1.00 0.00 C ATOM 202 C PRO A 14 6.488 -1.941 -2.901 1.00 0.00 C ATOM 203 O PRO A 14 6.356 -2.814 -2.045 1.00 0.00 O ATOM 204 CB PRO A 14 6.816 -3.207 -5.149 1.00 0.00 C ATOM 205 CG PRO A 14 7.494 -4.559 -4.898 1.00 0.00 C ATOM 206 CD PRO A 14 8.744 -4.266 -4.066 1.00 0.00 C ATOM 0 HA PRO A 14 7.552 -1.288 -4.556 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.734 -3.283 -5.045 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.015 -2.847 -6.158 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.825 -5.237 -4.368 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.758 -5.042 -5.839 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.787 -4.914 -3.191 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.648 -4.454 -4.646 1.00 0.00 H new ATOM 214 N PRO A 15 5.832 -0.763 -2.787 1.00 0.00 N ATOM 215 CA PRO A 15 4.946 -0.493 -1.660 1.00 0.00 C ATOM 216 C PRO A 15 3.729 -1.428 -1.667 1.00 0.00 C ATOM 217 O PRO A 15 3.265 -1.864 -2.726 1.00 0.00 O ATOM 218 CB PRO A 15 4.442 0.946 -1.831 1.00 0.00 C ATOM 219 CG PRO A 15 4.720 1.283 -3.292 1.00 0.00 C ATOM 220 CD PRO A 15 5.874 0.374 -3.698 1.00 0.00 C ATOM 0 HA PRO A 15 5.487 -0.644 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.379 1.023 -1.602 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.963 1.630 -1.161 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.841 1.105 -3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 15 4.986 2.334 -3.410 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.768 0.048 -4.733 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.827 0.898 -3.624 1.00 0.00 H new ATOM 228 N ILE A 16 3.222 -1.717 -0.481 1.00 0.00 N ATOM 229 CA ILE A 16 2.071 -2.576 -0.209 1.00 0.00 C ATOM 230 C ILE A 16 0.918 -1.785 0.429 1.00 0.00 C ATOM 231 O ILE A 16 1.095 -1.132 1.447 1.00 0.00 O ATOM 232 CB ILE A 16 2.486 -3.746 0.726 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.810 -4.431 0.326 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.330 -4.736 0.948 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.223 -5.660 1.144 1.00 0.00 C ATOM 0 H ILE A 16 3.625 -1.336 0.375 1.00 0.00 H new ATOM 0 HA ILE A 16 1.722 -2.977 -1.161 1.00 0.00 H new ATOM 0 HB ILE A 16 2.703 -3.294 1.694 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.737 -4.727 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.609 -3.693 0.394 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.660 -5.539 1.607 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.488 -4.216 1.404 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.022 -5.156 -0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.168 -6.048 0.765 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.340 -5.378 2.190 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.455 -6.429 1.059 1.00 0.00 H new