USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=5 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 10:sc= 1.03 USER MOD Set 1.2: A 12 SER OG : rot -134:sc= 1.62 USER MOD Set 2.1: A 2 THR OG1 : rot 95:sc= 0.488 USER MOD Set 2.2: A 4 SER OG : rot 180:sc= 0.407 USER MOD Single : A 1 CYS N :NH3+ 148:sc= 0.923 (180deg=0.233) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.243 -1.775 -0.208 1.00 0.00 N ATOM 2 CA CYS A 1 -1.454 -1.061 0.183 1.00 0.00 C ATOM 3 C CYS A 1 -2.556 -2.092 0.496 1.00 0.00 C ATOM 4 O CYS A 1 -2.487 -3.243 0.076 1.00 0.00 O ATOM 5 CB CYS A 1 -1.867 -0.093 -0.942 1.00 0.00 C ATOM 6 SG CYS A 1 -0.531 0.578 -1.957 1.00 0.00 S ATOM 0 H3 CYS A 1 0.286 -1.207 -0.900 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.281 -0.464 1.079 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.567 -0.611 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.407 0.741 -0.494 1.00 0.00 H new ATOM 11 N THR A 2 -3.590 -1.675 1.220 1.00 0.00 N ATOM 12 CA THR A 2 -4.758 -2.482 1.553 1.00 0.00 C ATOM 13 C THR A 2 -5.784 -2.499 0.411 1.00 0.00 C ATOM 14 O THR A 2 -5.732 -1.678 -0.511 1.00 0.00 O ATOM 15 CB THR A 2 -5.483 -2.056 2.842 1.00 0.00 C ATOM 16 OG1 THR A 2 -5.404 -0.664 3.004 1.00 0.00 O ATOM 17 CG2 THR A 2 -4.945 -2.736 4.094 1.00 0.00 C ATOM 0 H THR A 2 -3.639 -0.732 1.605 1.00 0.00 H new ATOM 0 HA THR A 2 -4.347 -3.478 1.717 1.00 0.00 H new ATOM 0 HB THR A 2 -6.520 -2.372 2.724 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.212 -0.246 2.639 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.502 -2.389 4.964 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.057 -3.816 3.998 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.890 -2.490 4.217 1.00 0.00 H new ATOM 25 N LYS A 3 -6.741 -3.429 0.473 1.00 0.00 N ATOM 26 CA LYS A 3 -7.823 -3.577 -0.513 1.00 0.00 C ATOM 27 C LYS A 3 -8.940 -2.533 -0.354 1.00 0.00 C ATOM 28 O LYS A 3 -10.087 -2.766 -0.724 1.00 0.00 O ATOM 29 CB LYS A 3 -8.360 -5.004 -0.548 1.00 0.00 C ATOM 30 CG LYS A 3 -7.233 -6.032 -0.786 1.00 0.00 C ATOM 31 CD LYS A 3 -6.545 -5.841 -2.144 1.00 0.00 C ATOM 32 CE LYS A 3 -7.511 -6.140 -3.298 1.00 0.00 C ATOM 33 NZ LYS A 3 -6.807 -6.741 -4.456 1.00 0.00 N ATOM 0 H LYS A 3 -6.789 -4.116 1.225 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.377 -3.375 -1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.863 -5.227 0.393 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.106 -5.093 -1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.492 -5.946 0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.646 -7.039 -0.729 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.178 -4.818 -2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.678 -6.498 -2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -8.291 -6.818 -2.954 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.004 -5.219 -3.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.490 -6.930 -5.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.079 -6.083 -4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.358 -7.633 -4.165 1.00 0.00 H new ATOM 47 N SER A 4 -8.589 -1.379 0.195 1.00 0.00 N ATOM 48 CA SER A 4 -9.509 -0.261 0.412 1.00 0.00 C ATOM 49 C SER A 4 -9.389 0.835 -0.659 1.00 0.00 C ATOM 50 O SER A 4 -8.467 0.806 -1.481 1.00 0.00 O ATOM 51 CB SER A 4 -9.285 0.318 1.810 1.00 0.00 C ATOM 52 OG SER A 4 -7.923 0.636 1.982 1.00 0.00 O ATOM 0 H SER A 4 -7.638 -1.185 0.510 1.00 0.00 H new ATOM 0 HA SER A 4 -10.524 -0.651 0.330 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.896 1.210 1.946 1.00 0.00 H new ATOM 0 HB3 SER A 4 -9.598 -0.402 2.566 1.00 0.00 H new ATOM 0 HG SER A 4 -7.785 1.008 2.878 1.00 0.00 H new ATOM 58 N ILE A 5 -10.313 1.794 -0.612 1.00 0.00 N ATOM 59 CA ILE A 5 -10.472 2.997 -1.442 1.00 0.00 C ATOM 60 C ILE A 5 -10.773 4.270 -0.621 1.00 0.00 C ATOM 61 O ILE A 5 -11.901 4.416 -0.146 1.00 0.00 O ATOM 62 CB ILE A 5 -11.494 2.779 -2.584 1.00 0.00 C ATOM 63 CG1 ILE A 5 -11.178 1.562 -3.480 1.00 0.00 C ATOM 64 CG2 ILE A 5 -11.607 4.056 -3.437 1.00 0.00 C ATOM 65 CD1 ILE A 5 -12.384 0.741 -3.960 1.00 0.00 C ATOM 0 H ILE A 5 -11.054 1.745 0.087 1.00 0.00 H new ATOM 0 HA ILE A 5 -9.502 3.172 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.449 2.560 -2.106 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.633 1.914 -4.356 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -10.508 0.899 -2.933 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.328 3.895 -4.239 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.939 4.884 -2.811 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.634 4.294 -3.866 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -12.038 -0.086 -4.580 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -12.922 0.347 -3.098 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.049 1.378 -4.543 1.00 0.00 H new ATOM 77 N PRO A 6 -9.809 5.191 -0.415 1.00 0.00 N ATOM 78 CA PRO A 6 -8.434 5.163 -0.914 1.00 0.00 C ATOM 79 C PRO A 6 -7.479 4.109 -0.303 1.00 0.00 C ATOM 80 O PRO A 6 -7.414 4.089 0.925 1.00 0.00 O ATOM 81 CB PRO A 6 -7.889 6.581 -0.697 1.00 0.00 C ATOM 82 CG PRO A 6 -8.777 7.218 0.369 1.00 0.00 C ATOM 83 CD PRO A 6 -10.061 6.396 0.371 1.00 0.00 C ATOM 0 HA PRO A 6 -8.472 4.851 -1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.849 6.553 -0.372 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.918 7.156 -1.623 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.295 7.196 1.346 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.980 8.264 0.137 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -10.349 6.137 1.390 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.884 6.968 -0.057 1.00 0.00 H new ATOM 91 N PRO A 7 -6.720 3.263 -1.034 1.00 0.00 N ATOM 92 CA PRO A 7 -5.784 2.350 -0.380 1.00 0.00 C ATOM 93 C PRO A 7 -4.662 3.125 0.332 1.00 0.00 C ATOM 94 O PRO A 7 -4.311 4.225 -0.087 1.00 0.00 O ATOM 95 CB PRO A 7 -5.161 1.488 -1.482 1.00 0.00 C ATOM 96 CG PRO A 7 -5.438 2.248 -2.776 1.00 0.00 C ATOM 97 CD PRO A 7 -6.661 3.116 -2.487 1.00 0.00 C ATOM 0 HA PRO A 7 -6.309 1.752 0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.091 1.355 -1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.606 0.493 -1.505 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.582 2.859 -3.063 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.630 1.562 -3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.573 4.087 -2.974 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.569 2.649 -2.869 1.00 0.00 H new ATOM 105 N ILE A 8 -4.096 2.558 1.397 1.00 0.00 N ATOM 106 CA ILE A 8 -3.000 3.179 2.160 1.00 0.00 C ATOM 107 C ILE A 8 -1.695 2.373 2.052 1.00 0.00 C ATOM 108 O ILE A 8 -1.667 1.236 2.508 1.00 0.00 O ATOM 109 CB ILE A 8 -3.434 3.505 3.604 1.00 0.00 C ATOM 110 CG1 ILE A 8 -4.726 4.352 3.585 1.00 0.00 C ATOM 111 CG2 ILE A 8 -2.329 4.200 4.422 1.00 0.00 C ATOM 112 CD1 ILE A 8 -4.633 5.578 2.674 1.00 0.00 C ATOM 0 H ILE A 8 -4.383 1.649 1.761 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.768 4.142 1.704 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.629 2.557 4.106 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.557 3.727 3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.953 4.679 4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.695 4.403 5.428 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.455 3.551 4.478 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.054 5.138 3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.573 6.128 2.707 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.823 6.223 3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.436 5.257 1.651 1.00 0.00 H new ATOM 124 N CYS A 9 -0.660 2.955 1.438 1.00 0.00 N ATOM 125 CA CYS A 9 0.684 2.435 1.131 1.00 0.00 C ATOM 126 C CYS A 9 1.888 2.883 1.992 1.00 0.00 C ATOM 127 O CYS A 9 1.982 4.066 2.307 1.00 0.00 O ATOM 128 CB CYS A 9 0.950 2.750 -0.352 1.00 0.00 C ATOM 129 SG CYS A 9 -0.385 2.551 -1.547 1.00 0.00 S ATOM 0 H CYS A 9 -0.751 3.914 1.104 1.00 0.00 H new ATOM 0 HA CYS A 9 0.635 1.375 1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.292 3.783 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.778 2.121 -0.678 1.00 0.00 H new ATOM 134 N THR A 10 2.833 2.020 2.361 1.00 0.00 N ATOM 135 CA THR A 10 4.035 2.383 3.122 1.00 0.00 C ATOM 136 C THR A 10 5.156 2.818 2.167 1.00 0.00 C ATOM 137 O THR A 10 5.104 2.554 0.967 1.00 0.00 O ATOM 138 CB THR A 10 4.432 1.281 4.113 1.00 0.00 C ATOM 139 OG1 THR A 10 4.937 0.191 3.386 1.00 0.00 O ATOM 140 CG2 THR A 10 3.331 0.755 5.031 1.00 0.00 C ATOM 0 H THR A 10 2.787 1.026 2.136 1.00 0.00 H new ATOM 0 HA THR A 10 3.819 3.248 3.749 1.00 0.00 H new ATOM 0 HB THR A 10 5.160 1.753 4.773 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.061 0.452 2.449 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.739 -0.018 5.682 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.942 1.572 5.638 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.525 0.335 4.429 1.00 0.00 H new ATOM 148 N LYS A 11 6.183 3.497 2.695 1.00 0.00 N ATOM 149 CA LYS A 11 7.322 3.999 1.917 1.00 0.00 C ATOM 150 C LYS A 11 8.365 2.913 1.644 1.00 0.00 C ATOM 151 O LYS A 11 9.568 3.165 1.707 1.00 0.00 O ATOM 152 CB LYS A 11 7.971 5.203 2.621 1.00 0.00 C ATOM 153 CG LYS A 11 7.924 5.043 4.146 1.00 0.00 C ATOM 154 CD LYS A 11 8.420 3.710 4.706 1.00 0.00 C ATOM 155 CE LYS A 11 9.088 3.900 6.082 1.00 0.00 C ATOM 156 NZ LYS A 11 9.929 2.748 6.489 1.00 0.00 N ATOM 0 H LYS A 11 6.246 3.716 3.689 1.00 0.00 H new ATOM 0 HA LYS A 11 6.931 4.320 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.006 5.304 2.295 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.455 6.119 2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.516 5.842 4.592 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.895 5.189 4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.584 3.017 4.797 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.131 3.262 4.012 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.703 4.800 6.059 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.316 4.061 6.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.349 2.937 7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.342 1.891 6.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.686 2.607 5.790 1.00 0.00 H new ATOM 170 N SER A 12 7.868 1.726 1.320 1.00 0.00 N ATOM 171 CA SER A 12 8.585 0.504 0.950 1.00 0.00 C ATOM 172 C SER A 12 8.578 0.339 -0.588 1.00 0.00 C ATOM 173 O SER A 12 7.790 1.008 -1.258 1.00 0.00 O ATOM 174 CB SER A 12 7.950 -0.692 1.669 1.00 0.00 C ATOM 175 OG SER A 12 6.542 -0.586 1.635 1.00 0.00 O ATOM 0 H SER A 12 6.859 1.577 1.307 1.00 0.00 H new ATOM 0 HA SER A 12 9.627 0.564 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.264 -1.621 1.193 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.295 -0.730 2.702 1.00 0.00 H new ATOM 0 HG SER A 12 6.178 -0.782 2.523 1.00 0.00 H new ATOM 181 N ILE A 13 9.424 -0.532 -1.134 1.00 0.00 N ATOM 182 CA ILE A 13 9.588 -0.896 -2.550 1.00 0.00 C ATOM 183 C ILE A 13 9.692 -2.409 -2.881 1.00 0.00 C ATOM 184 O ILE A 13 10.684 -3.040 -2.524 1.00 0.00 O ATOM 185 CB ILE A 13 10.743 -0.121 -3.233 1.00 0.00 C ATOM 186 CG1 ILE A 13 10.686 1.410 -3.002 1.00 0.00 C ATOM 187 CG2 ILE A 13 10.801 -0.390 -4.744 1.00 0.00 C ATOM 188 CD1 ILE A 13 12.029 2.145 -3.134 1.00 0.00 C ATOM 0 H ILE A 13 10.075 -1.052 -0.546 1.00 0.00 H new ATOM 0 HA ILE A 13 8.632 -0.586 -2.971 1.00 0.00 H new ATOM 0 HB ILE A 13 11.646 -0.501 -2.755 1.00 0.00 H new ATOM 0 HG12 ILE A 13 9.983 1.842 -3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 13 10.285 1.596 -2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.625 0.173 -5.182 1.00 0.00 H new ATOM 0 HG22 ILE A 13 10.956 -1.455 -4.918 1.00 0.00 H new ATOM 0 HG23 ILE A 13 9.863 -0.079 -5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.880 3.210 -2.954 1.00 0.00 H new ATOM 0 HD12 ILE A 13 12.734 1.749 -2.403 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.427 1.999 -4.138 1.00 0.00 H new ATOM 200 N PRO A 14 8.691 -3.014 -3.536 1.00 0.00 N ATOM 201 CA PRO A 14 7.463 -2.384 -4.002 1.00 0.00 C ATOM 202 C PRO A 14 6.525 -2.018 -2.830 1.00 0.00 C ATOM 203 O PRO A 14 6.386 -2.858 -1.944 1.00 0.00 O ATOM 204 CB PRO A 14 6.853 -3.303 -5.062 1.00 0.00 C ATOM 205 CG PRO A 14 7.513 -4.666 -4.816 1.00 0.00 C ATOM 206 CD PRO A 14 8.703 -4.425 -3.882 1.00 0.00 C ATOM 0 HA PRO A 14 7.660 -1.419 -4.469 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.769 -3.363 -4.959 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.058 -2.939 -6.069 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.805 -5.362 -4.367 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.843 -5.110 -5.755 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.622 -5.042 -2.987 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.639 -4.694 -4.372 1.00 0.00 H new ATOM 214 N PRO A 15 5.866 -0.837 -2.769 1.00 0.00 N ATOM 215 CA PRO A 15 4.970 -0.524 -1.662 1.00 0.00 C ATOM 216 C PRO A 15 3.755 -1.461 -1.640 1.00 0.00 C ATOM 217 O PRO A 15 3.298 -1.945 -2.683 1.00 0.00 O ATOM 218 CB PRO A 15 4.461 0.901 -1.908 1.00 0.00 C ATOM 219 CG PRO A 15 4.788 1.190 -3.371 1.00 0.00 C ATOM 220 CD PRO A 15 5.952 0.273 -3.711 1.00 0.00 C ATOM 0 HA PRO A 15 5.502 -0.633 -0.717 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.390 0.975 -1.721 1.00 0.00 H new ATOM 0 HB3 PRO A 15 4.951 1.615 -1.246 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.930 0.990 -4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 15 5.057 2.237 -3.515 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.885 -0.080 -4.740 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.904 0.796 -3.615 1.00 0.00 H new ATOM 228 N ILE A 16 3.231 -1.693 -0.447 1.00 0.00 N ATOM 229 CA ILE A 16 2.061 -2.511 -0.153 1.00 0.00 C ATOM 230 C ILE A 16 0.915 -1.664 0.422 1.00 0.00 C ATOM 231 O ILE A 16 1.092 -0.944 1.395 1.00 0.00 O ATOM 232 CB ILE A 16 2.430 -3.631 0.860 1.00 0.00 C ATOM 233 CG1 ILE A 16 3.176 -4.827 0.229 1.00 0.00 C ATOM 234 CG2 ILE A 16 1.223 -4.042 1.718 1.00 0.00 C ATOM 235 CD1 ILE A 16 4.181 -4.498 -0.882 1.00 0.00 C ATOM 0 H ILE A 16 3.637 -1.290 0.398 1.00 0.00 H new ATOM 0 HA ILE A 16 1.726 -2.957 -1.090 1.00 0.00 H new ATOM 0 HB ILE A 16 3.162 -3.195 1.540 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.705 -5.356 1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.435 -5.517 -0.175 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.521 -4.827 2.413 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.864 -3.179 2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.427 -4.413 1.072 1.00 0.00 H new ATOM 0 HD11 ILE A 16 4.638 -5.419 -1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.665 -4.002 -1.704 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.955 -3.839 -0.489 1.00 0.00 H new