USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot -58:sc= 0.104 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 146:sc= -0.533 (180deg=-1.85!) USER MOD Single : A 18 HIS : no HD1:sc= -0.662 X(o=-0.66,f=-0.49) USER MOD Single : A 19 GLN : amide:sc= -0.285 X(o=-0.29,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= -0.189 USER MOD Single : A 22 HIS : no HD1:sc= -0.255 X(o=-0.25,f=-0.0055) USER MOD Single : A 23 GLN : amide:sc= -0.222 K(o=-0.22,f=-1.7) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0175 X(o=-0.017,f=-0.3) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.279 1.454 13.049 1.00 0.00 N ATOM 2 CA ALA A 1 6.547 1.930 11.847 1.00 0.00 C ATOM 3 C ALA A 1 7.491 2.629 10.872 1.00 0.00 C ATOM 4 O ALA A 1 7.670 3.845 10.933 1.00 0.00 O ATOM 5 CB ALA A 1 5.420 2.869 12.253 1.00 0.00 C ATOM 0 H1 ALA A 1 6.615 0.983 13.696 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.018 0.782 12.761 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.717 2.264 13.532 1.00 0.00 H new ATOM 0 HA ALA A 1 6.121 1.062 11.344 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.892 3.210 11.362 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.725 2.342 12.907 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.834 3.728 12.781 1.00 0.00 H new ATOM 13 N PRO A 2 8.111 1.864 9.956 1.00 0.00 N ATOM 14 CA PRO A 2 9.041 2.417 8.966 1.00 0.00 C ATOM 15 C PRO A 2 8.335 3.290 7.934 1.00 0.00 C ATOM 16 O PRO A 2 8.930 4.211 7.374 1.00 0.00 O ATOM 17 CB PRO A 2 9.634 1.174 8.299 1.00 0.00 C ATOM 18 CG PRO A 2 8.607 0.113 8.492 1.00 0.00 C ATOM 19 CD PRO A 2 7.955 0.405 9.814 1.00 0.00 C ATOM 0 HA PRO A 2 9.787 3.065 9.426 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.829 1.348 7.241 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.583 0.894 8.756 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.875 0.127 7.684 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.063 -0.877 8.492 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.906 0.111 9.818 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.440 -0.132 10.629 1.00 0.00 H new ATOM 27 N LEU A 3 7.063 2.994 7.688 1.00 0.00 N ATOM 28 CA LEU A 3 6.275 3.752 6.723 1.00 0.00 C ATOM 29 C LEU A 3 4.783 3.569 6.974 1.00 0.00 C ATOM 30 O LEU A 3 4.088 4.504 7.372 1.00 0.00 O ATOM 31 CB LEU A 3 6.623 3.323 5.296 1.00 0.00 C ATOM 32 CG LEU A 3 6.460 4.412 4.235 1.00 0.00 C ATOM 33 CD1 LEU A 3 7.707 5.279 4.165 1.00 0.00 C ATOM 34 CD2 LEU A 3 6.164 3.792 2.878 1.00 0.00 C ATOM 0 H LEU A 3 6.556 2.235 8.143 1.00 0.00 H new ATOM 0 HA LEU A 3 6.517 4.808 6.845 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.655 2.973 5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.994 2.475 5.024 1.00 0.00 H new ATOM 0 HG LEU A 3 5.618 5.044 4.516 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.573 6.048 3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.877 5.751 5.133 1.00 0.00 H new ATOM 0 HD13 LEU A 3 8.566 4.660 3.907 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.051 4.581 2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.986 3.137 2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.242 3.213 2.936 1.00 0.00 H new ATOM 46 N GLU A 4 4.299 2.356 6.739 1.00 0.00 N ATOM 47 CA GLU A 4 2.887 2.037 6.937 1.00 0.00 C ATOM 48 C GLU A 4 1.990 3.041 6.213 1.00 0.00 C ATOM 49 O GLU A 4 1.505 3.999 6.815 1.00 0.00 O ATOM 50 CB GLU A 4 2.552 2.018 8.430 1.00 0.00 C ATOM 51 CG GLU A 4 1.581 0.916 8.820 1.00 0.00 C ATOM 52 CD GLU A 4 0.943 1.154 10.175 1.00 0.00 C ATOM 53 OE1 GLU A 4 1.645 1.649 11.083 1.00 0.00 O ATOM 54 OE2 GLU A 4 -0.257 0.846 10.329 1.00 0.00 O ATOM 0 H GLU A 4 4.864 1.573 6.410 1.00 0.00 H new ATOM 0 HA GLU A 4 2.703 1.048 6.517 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.474 1.897 8.999 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.127 2.982 8.711 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.800 0.840 8.063 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.107 -0.039 8.833 1.00 0.00 H new ATOM 61 N PRO A 5 1.757 2.831 4.906 1.00 0.00 N ATOM 62 CA PRO A 5 0.916 3.720 4.100 1.00 0.00 C ATOM 63 C PRO A 5 -0.544 3.691 4.545 1.00 0.00 C ATOM 64 O PRO A 5 -0.850 3.307 5.674 1.00 0.00 O ATOM 65 CB PRO A 5 1.052 3.168 2.672 1.00 0.00 C ATOM 66 CG PRO A 5 2.221 2.242 2.709 1.00 0.00 C ATOM 67 CD PRO A 5 2.294 1.717 4.113 1.00 0.00 C ATOM 0 HA PRO A 5 1.227 4.761 4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.146 2.644 2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.212 3.973 1.954 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.096 1.428 1.995 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.140 2.764 2.440 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.702 0.810 4.237 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.316 1.472 4.400 1.00 0.00 H new ATOM 75 N GLU A 6 -1.441 4.098 3.652 1.00 0.00 N ATOM 76 CA GLU A 6 -2.868 4.117 3.957 1.00 0.00 C ATOM 77 C GLU A 6 -3.698 3.894 2.695 1.00 0.00 C ATOM 78 O GLU A 6 -3.262 4.218 1.590 1.00 0.00 O ATOM 79 CB GLU A 6 -3.252 5.447 4.611 1.00 0.00 C ATOM 80 CG GLU A 6 -3.837 5.292 6.005 1.00 0.00 C ATOM 81 CD GLU A 6 -3.414 6.406 6.942 1.00 0.00 C ATOM 82 OE1 GLU A 6 -4.059 7.476 6.922 1.00 0.00 O ATOM 83 OE2 GLU A 6 -2.439 6.210 7.697 1.00 0.00 O ATOM 0 H GLU A 6 -1.206 4.419 2.713 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.078 3.305 4.653 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.369 6.084 4.665 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.976 5.959 3.977 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.925 5.272 5.938 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.525 4.334 6.421 1.00 0.00 H new ATOM 90 N TYR A 7 -4.894 3.340 2.867 1.00 0.00 N ATOM 91 CA TYR A 7 -5.783 3.074 1.741 1.00 0.00 C ATOM 92 C TYR A 7 -6.110 4.363 0.990 1.00 0.00 C ATOM 93 O TYR A 7 -6.349 5.404 1.602 1.00 0.00 O ATOM 94 CB TYR A 7 -7.073 2.411 2.226 1.00 0.00 C ATOM 95 CG TYR A 7 -7.874 1.766 1.118 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.475 0.558 0.559 1.00 0.00 C ATOM 97 CD2 TYR A 7 -9.028 2.365 0.630 1.00 0.00 C ATOM 98 CE1 TYR A 7 -8.203 -0.034 -0.456 1.00 0.00 C ATOM 99 CE2 TYR A 7 -9.762 1.779 -0.384 1.00 0.00 C ATOM 100 CZ TYR A 7 -9.346 0.580 -0.923 1.00 0.00 C ATOM 101 OH TYR A 7 -10.073 -0.007 -1.933 1.00 0.00 O ATOM 0 H TYR A 7 -5.270 3.067 3.775 1.00 0.00 H new ATOM 0 HA TYR A 7 -5.270 2.396 1.058 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -6.825 1.655 2.972 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -7.692 3.158 2.723 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -6.581 0.074 0.924 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -9.357 3.304 1.050 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.878 -0.972 -0.881 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -10.657 2.258 -0.752 1.00 0.00 H new ATOM 0 HH TYR A 7 -9.502 -0.127 -2.720 1.00 0.00 H new ATOM 111 N PRO A 8 -6.122 4.312 -0.354 1.00 0.00 N ATOM 112 CA PRO A 8 -6.414 5.474 -1.185 1.00 0.00 C ATOM 113 C PRO A 8 -7.906 5.642 -1.452 1.00 0.00 C ATOM 114 O PRO A 8 -8.477 4.951 -2.295 1.00 0.00 O ATOM 115 CB PRO A 8 -5.673 5.145 -2.477 1.00 0.00 C ATOM 116 CG PRO A 8 -5.738 3.656 -2.583 1.00 0.00 C ATOM 117 CD PRO A 8 -5.844 3.117 -1.174 1.00 0.00 C ATOM 0 HA PRO A 8 -6.111 6.410 -0.716 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.143 5.624 -3.336 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.641 5.495 -2.442 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.597 3.349 -3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.850 3.266 -3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.642 2.379 -1.088 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.921 2.626 -0.864 1.00 0.00 H new ATOM 125 N GLY A 9 -8.532 6.566 -0.730 1.00 0.00 N ATOM 126 CA GLY A 9 -9.952 6.807 -0.909 1.00 0.00 C ATOM 127 C GLY A 9 -10.788 5.574 -0.650 1.00 0.00 C ATOM 128 O GLY A 9 -10.267 4.459 -0.628 1.00 0.00 O ATOM 0 H GLY A 9 -8.082 7.151 -0.026 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.269 7.604 -0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.132 7.157 -1.926 1.00 0.00 H new ATOM 132 N ASP A 10 -12.092 5.768 -0.470 1.00 0.00 N ATOM 133 CA ASP A 10 -12.999 4.651 -0.234 1.00 0.00 C ATOM 134 C ASP A 10 -12.771 3.564 -1.277 1.00 0.00 C ATOM 135 O ASP A 10 -12.983 2.379 -1.018 1.00 0.00 O ATOM 136 CB ASP A 10 -14.453 5.125 -0.279 1.00 0.00 C ATOM 137 CG ASP A 10 -14.789 6.070 0.858 1.00 0.00 C ATOM 138 OD1 ASP A 10 -14.138 5.977 1.919 1.00 0.00 O ATOM 139 OD2 ASP A 10 -15.703 6.904 0.686 1.00 0.00 O ATOM 0 H ASP A 10 -12.541 6.684 -0.483 1.00 0.00 H new ATOM 0 HA ASP A 10 -12.797 4.241 0.756 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.640 5.624 -1.230 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -15.115 4.260 -0.237 1.00 0.00 H new ATOM 144 N ASN A 11 -12.319 3.983 -2.457 1.00 0.00 N ATOM 145 CA ASN A 11 -12.039 3.061 -3.545 1.00 0.00 C ATOM 146 C ASN A 11 -11.475 3.805 -4.750 1.00 0.00 C ATOM 147 O ASN A 11 -12.212 4.187 -5.660 1.00 0.00 O ATOM 148 CB ASN A 11 -13.303 2.295 -3.940 1.00 0.00 C ATOM 149 CG ASN A 11 -13.024 1.208 -4.960 1.00 0.00 C ATOM 150 OD1 ASN A 11 -11.908 0.698 -5.051 1.00 0.00 O ATOM 151 ND2 ASN A 11 -14.041 0.849 -5.734 1.00 0.00 N ATOM 0 H ASN A 11 -12.139 4.962 -2.680 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.293 2.346 -3.200 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.748 1.849 -3.050 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.035 2.992 -4.347 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.914 0.123 -6.439 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.950 1.299 -5.624 1.00 0.00 H new ATOM 158 N ALA A 12 -10.162 4.010 -4.744 1.00 0.00 N ATOM 159 CA ALA A 12 -9.490 4.713 -5.830 1.00 0.00 C ATOM 160 C ALA A 12 -9.348 3.823 -7.061 1.00 0.00 C ATOM 161 O ALA A 12 -9.564 2.613 -6.995 1.00 0.00 O ATOM 162 CB ALA A 12 -8.125 5.204 -5.368 1.00 0.00 C ATOM 0 H ALA A 12 -9.541 3.698 -3.997 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.101 5.572 -6.109 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.631 5.728 -6.186 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.249 5.883 -4.525 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.517 4.353 -5.062 1.00 0.00 H new ATOM 168 N THR A 13 -8.981 4.434 -8.183 1.00 0.00 N ATOM 169 CA THR A 13 -8.805 3.704 -9.434 1.00 0.00 C ATOM 170 C THR A 13 -7.691 2.667 -9.303 1.00 0.00 C ATOM 171 O THR A 13 -6.818 2.789 -8.444 1.00 0.00 O ATOM 172 CB THR A 13 -8.482 4.678 -10.569 1.00 0.00 C ATOM 173 OG1 THR A 13 -7.156 5.161 -10.455 1.00 0.00 O ATOM 174 CG2 THR A 13 -9.405 5.876 -10.608 1.00 0.00 C ATOM 0 H THR A 13 -8.799 5.435 -8.252 1.00 0.00 H new ATOM 0 HA THR A 13 -9.735 3.184 -9.663 1.00 0.00 H new ATOM 0 HB THR A 13 -8.615 4.106 -11.487 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.969 5.781 -11.191 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.122 6.527 -11.435 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.432 5.539 -10.746 1.00 0.00 H new ATOM 0 HG23 THR A 13 -9.327 6.426 -9.670 1.00 0.00 H new ATOM 182 N PRO A 14 -7.704 1.627 -10.158 1.00 0.00 N ATOM 183 CA PRO A 14 -6.692 0.568 -10.137 1.00 0.00 C ATOM 184 C PRO A 14 -5.274 1.125 -10.060 1.00 0.00 C ATOM 185 O PRO A 14 -4.369 0.477 -9.535 1.00 0.00 O ATOM 186 CB PRO A 14 -6.909 -0.181 -11.463 1.00 0.00 C ATOM 187 CG PRO A 14 -7.909 0.624 -12.231 1.00 0.00 C ATOM 188 CD PRO A 14 -8.696 1.396 -11.213 1.00 0.00 C ATOM 0 HA PRO A 14 -6.796 -0.071 -9.260 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.975 -0.274 -12.016 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -7.276 -1.192 -11.285 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.413 1.296 -12.931 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.561 -0.023 -12.818 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.081 2.331 -11.621 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.553 0.830 -10.848 1.00 0.00 H new ATOM 196 N GLU A 15 -5.088 2.333 -10.583 1.00 0.00 N ATOM 197 CA GLU A 15 -3.781 2.978 -10.567 1.00 0.00 C ATOM 198 C GLU A 15 -3.353 3.287 -9.137 1.00 0.00 C ATOM 199 O GLU A 15 -2.365 2.744 -8.641 1.00 0.00 O ATOM 200 CB GLU A 15 -3.812 4.265 -11.394 1.00 0.00 C ATOM 201 CG GLU A 15 -3.905 4.024 -12.892 1.00 0.00 C ATOM 202 CD GLU A 15 -2.656 4.462 -13.633 1.00 0.00 C ATOM 203 OE1 GLU A 15 -1.722 3.643 -13.758 1.00 0.00 O ATOM 204 OE2 GLU A 15 -2.613 5.625 -14.087 1.00 0.00 O ATOM 0 H GLU A 15 -5.825 2.884 -11.023 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.056 2.293 -11.007 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.662 4.869 -11.078 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.913 4.844 -11.183 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.078 2.964 -13.075 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.766 4.561 -13.290 1.00 0.00 H new ATOM 211 N GLN A 16 -4.107 4.159 -8.476 1.00 0.00 N ATOM 212 CA GLN A 16 -3.810 4.536 -7.099 1.00 0.00 C ATOM 213 C GLN A 16 -3.862 3.316 -6.186 1.00 0.00 C ATOM 214 O GLN A 16 -3.032 3.161 -5.290 1.00 0.00 O ATOM 215 CB GLN A 16 -4.799 5.597 -6.612 1.00 0.00 C ATOM 216 CG GLN A 16 -4.316 7.023 -6.829 1.00 0.00 C ATOM 217 CD GLN A 16 -4.424 7.873 -5.578 1.00 0.00 C ATOM 218 OE1 GLN A 16 -5.416 8.571 -5.371 1.00 0.00 O ATOM 219 NE2 GLN A 16 -3.399 7.818 -4.735 1.00 0.00 N ATOM 0 H GLN A 16 -4.928 4.618 -8.871 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.803 4.952 -7.068 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.749 5.461 -7.129 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.989 5.444 -5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.278 7.004 -7.162 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.899 7.482 -7.627 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.596 7.225 -4.946 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.415 8.368 -3.876 1.00 0.00 H new ATOM 228 N MET A 17 -4.841 2.448 -6.425 1.00 0.00 N ATOM 229 CA MET A 17 -4.999 1.237 -5.629 1.00 0.00 C ATOM 230 C MET A 17 -3.760 0.356 -5.739 1.00 0.00 C ATOM 231 O MET A 17 -3.309 -0.227 -4.753 1.00 0.00 O ATOM 232 CB MET A 17 -6.238 0.461 -6.083 1.00 0.00 C ATOM 233 CG MET A 17 -7.459 0.697 -5.209 1.00 0.00 C ATOM 234 SD MET A 17 -8.510 -0.761 -5.075 1.00 0.00 S ATOM 235 CE MET A 17 -7.340 -1.966 -4.451 1.00 0.00 C ATOM 0 H MET A 17 -5.536 2.561 -7.163 1.00 0.00 H new ATOM 0 HA MET A 17 -5.127 1.527 -4.586 1.00 0.00 H new ATOM 0 HB2 MET A 17 -6.476 0.742 -7.109 1.00 0.00 H new ATOM 0 HB3 MET A 17 -6.007 -0.604 -6.090 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.135 0.999 -4.213 1.00 0.00 H new ATOM 0 HG3 MET A 17 -8.040 1.523 -5.619 1.00 0.00 H new ATOM 0 HE1 MET A 17 -7.851 -2.655 -3.778 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.912 -2.523 -5.284 1.00 0.00 H new ATOM 0 HE3 MET A 17 -6.544 -1.454 -3.910 1.00 0.00 H new ATOM 245 N HIS A 18 -3.211 0.266 -6.947 1.00 0.00 N ATOM 246 CA HIS A 18 -2.020 -0.539 -7.186 1.00 0.00 C ATOM 247 C HIS A 18 -0.812 0.063 -6.476 1.00 0.00 C ATOM 248 O HIS A 18 0.018 -0.658 -5.923 1.00 0.00 O ATOM 249 CB HIS A 18 -1.744 -0.648 -8.687 1.00 0.00 C ATOM 250 CG HIS A 18 -2.522 -1.735 -9.360 1.00 0.00 C ATOM 251 ND1 HIS A 18 -2.144 -2.299 -10.561 1.00 0.00 N ATOM 252 CD2 HIS A 18 -3.664 -2.365 -8.994 1.00 0.00 C ATOM 253 CE1 HIS A 18 -3.020 -3.228 -10.903 1.00 0.00 C ATOM 254 NE2 HIS A 18 -3.951 -3.287 -9.969 1.00 0.00 N ATOM 0 H HIS A 18 -3.572 0.741 -7.774 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.197 -1.537 -6.785 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.980 0.304 -9.162 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.680 -0.825 -8.841 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.241 -2.177 -8.101 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.981 -3.836 -11.795 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.754 -3.916 -9.972 1.00 0.00 H new ATOM 263 N GLN A 19 -0.724 1.389 -6.493 1.00 0.00 N ATOM 264 CA GLN A 19 0.381 2.089 -5.847 1.00 0.00 C ATOM 265 C GLN A 19 0.427 1.767 -4.356 1.00 0.00 C ATOM 266 O GLN A 19 1.436 1.279 -3.847 1.00 0.00 O ATOM 267 CB GLN A 19 0.248 3.599 -6.057 1.00 0.00 C ATOM 268 CG GLN A 19 1.450 4.224 -6.748 1.00 0.00 C ATOM 269 CD GLN A 19 2.582 4.528 -5.787 1.00 0.00 C ATOM 270 OE1 GLN A 19 2.853 5.687 -5.476 1.00 0.00 O ATOM 271 NE2 GLN A 19 3.249 3.483 -5.310 1.00 0.00 N ATOM 0 H GLN A 19 -1.403 2.000 -6.946 1.00 0.00 H new ATOM 0 HA GLN A 19 1.312 1.751 -6.301 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.645 3.798 -6.649 1.00 0.00 H new ATOM 0 HB3 GLN A 19 0.104 4.081 -5.090 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.809 3.549 -7.525 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.142 5.145 -7.243 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.990 2.539 -5.596 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.021 3.625 -4.658 1.00 0.00 H new ATOM 280 N TYR A 20 -0.674 2.039 -3.662 1.00 0.00 N ATOM 281 CA TYR A 20 -0.757 1.773 -2.233 1.00 0.00 C ATOM 282 C TYR A 20 -0.601 0.281 -1.955 1.00 0.00 C ATOM 283 O TYR A 20 0.293 -0.132 -1.216 1.00 0.00 O ATOM 284 CB TYR A 20 -2.091 2.281 -1.677 1.00 0.00 C ATOM 285 CG TYR A 20 -2.451 1.707 -0.324 1.00 0.00 C ATOM 286 CD1 TYR A 20 -1.711 2.022 0.808 1.00 0.00 C ATOM 287 CD2 TYR A 20 -3.533 0.850 -0.183 1.00 0.00 C ATOM 288 CE1 TYR A 20 -2.040 1.496 2.043 1.00 0.00 C ATOM 289 CE2 TYR A 20 -3.869 0.323 1.046 1.00 0.00 C ATOM 290 CZ TYR A 20 -3.120 0.647 2.157 1.00 0.00 C ATOM 291 OH TYR A 20 -3.452 0.123 3.385 1.00 0.00 O ATOM 0 H TYR A 20 -1.519 2.443 -4.067 1.00 0.00 H new ATOM 0 HA TYR A 20 0.055 2.302 -1.735 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.051 3.368 -1.601 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.884 2.040 -2.385 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.865 2.688 0.722 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.122 0.591 -1.051 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.454 1.749 2.914 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.716 -0.341 1.138 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.238 -0.455 3.292 1.00 0.00 H new ATOM 301 N ALA A 21 -1.476 -0.525 -2.551 1.00 0.00 N ATOM 302 CA ALA A 21 -1.431 -1.971 -2.366 1.00 0.00 C ATOM 303 C ALA A 21 -0.034 -2.514 -2.644 1.00 0.00 C ATOM 304 O ALA A 21 0.398 -3.490 -2.030 1.00 0.00 O ATOM 305 CB ALA A 21 -2.456 -2.650 -3.263 1.00 0.00 C ATOM 0 H ALA A 21 -2.223 -0.201 -3.165 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.676 -2.190 -1.327 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.411 -3.729 -3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.454 -2.290 -3.012 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.238 -2.418 -4.305 1.00 0.00 H new ATOM 311 N HIS A 22 0.675 -1.867 -3.564 1.00 0.00 N ATOM 312 CA HIS A 22 2.028 -2.277 -3.911 1.00 0.00 C ATOM 313 C HIS A 22 2.956 -2.066 -2.719 1.00 0.00 C ATOM 314 O HIS A 22 3.573 -3.010 -2.222 1.00 0.00 O ATOM 315 CB HIS A 22 2.524 -1.486 -5.128 1.00 0.00 C ATOM 316 CG HIS A 22 4.002 -1.580 -5.353 1.00 0.00 C ATOM 317 ND1 HIS A 22 4.580 -2.496 -6.206 1.00 0.00 N ATOM 318 CD2 HIS A 22 5.021 -0.861 -4.828 1.00 0.00 C ATOM 319 CE1 HIS A 22 5.892 -2.337 -6.196 1.00 0.00 C ATOM 320 NE2 HIS A 22 6.185 -1.351 -5.368 1.00 0.00 N ATOM 0 H HIS A 22 0.334 -1.057 -4.082 1.00 0.00 H new ATOM 0 HA HIS A 22 2.025 -3.336 -4.167 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.008 -1.846 -6.018 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.251 -0.438 -5.003 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.935 -0.053 -4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.603 -2.915 -6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 22 7.124 -1.009 -5.163 1.00 0.00 H new ATOM 329 N GLN A 23 3.036 -0.823 -2.253 1.00 0.00 N ATOM 330 CA GLN A 23 3.874 -0.493 -1.107 1.00 0.00 C ATOM 331 C GLN A 23 3.418 -1.278 0.118 1.00 0.00 C ATOM 332 O GLN A 23 4.224 -1.640 0.975 1.00 0.00 O ATOM 333 CB GLN A 23 3.818 1.008 -0.819 1.00 0.00 C ATOM 334 CG GLN A 23 4.918 1.801 -1.505 1.00 0.00 C ATOM 335 CD GLN A 23 5.058 3.205 -0.951 1.00 0.00 C ATOM 336 OE1 GLN A 23 5.879 3.457 -0.069 1.00 0.00 O ATOM 337 NE2 GLN A 23 4.255 4.128 -1.467 1.00 0.00 N ATOM 0 H GLN A 23 2.532 -0.030 -2.651 1.00 0.00 H new ATOM 0 HA GLN A 23 4.904 -0.765 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.850 1.395 -1.138 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.885 1.166 0.257 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.865 1.274 -1.392 1.00 0.00 H new ATOM 0 HG3 GLN A 23 4.709 1.855 -2.573 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.589 3.874 -2.197 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.304 5.091 -1.134 1.00 0.00 H new ATOM 346 N LEU A 24 2.116 -1.544 0.184 1.00 0.00 N ATOM 347 CA LEU A 24 1.538 -2.295 1.290 1.00 0.00 C ATOM 348 C LEU A 24 2.170 -3.680 1.383 1.00 0.00 C ATOM 349 O LEU A 24 2.635 -4.093 2.445 1.00 0.00 O ATOM 350 CB LEU A 24 0.024 -2.422 1.107 1.00 0.00 C ATOM 351 CG LEU A 24 -0.725 -3.035 2.290 1.00 0.00 C ATOM 352 CD1 LEU A 24 -2.201 -2.675 2.231 1.00 0.00 C ATOM 353 CD2 LEU A 24 -0.543 -4.546 2.310 1.00 0.00 C ATOM 0 H LEU A 24 1.440 -1.248 -0.520 1.00 0.00 H new ATOM 0 HA LEU A 24 1.740 -1.757 2.216 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.387 -1.431 0.911 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.169 -3.028 0.222 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.309 -2.626 3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.718 -3.120 3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.313 -1.591 2.265 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.632 -3.055 1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.083 -4.966 3.159 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.933 -4.972 1.385 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.517 -4.784 2.400 1.00 0.00 H new ATOM 365 N ARG A 25 2.187 -4.389 0.258 1.00 0.00 N ATOM 366 CA ARG A 25 2.768 -5.724 0.207 1.00 0.00 C ATOM 367 C ARG A 25 4.257 -5.668 0.528 1.00 0.00 C ATOM 368 O ARG A 25 4.779 -6.513 1.255 1.00 0.00 O ATOM 369 CB ARG A 25 2.549 -6.348 -1.173 1.00 0.00 C ATOM 370 CG ARG A 25 1.352 -7.283 -1.235 1.00 0.00 C ATOM 371 CD ARG A 25 0.262 -6.740 -2.146 1.00 0.00 C ATOM 372 NE ARG A 25 0.641 -6.812 -3.556 1.00 0.00 N ATOM 373 CZ ARG A 25 0.624 -7.934 -4.272 1.00 0.00 C ATOM 374 NH1 ARG A 25 0.249 -9.078 -3.715 1.00 0.00 N ATOM 375 NH2 ARG A 25 0.985 -7.911 -5.547 1.00 0.00 N ATOM 0 H ARG A 25 1.805 -4.061 -0.629 1.00 0.00 H new ATOM 0 HA ARG A 25 2.273 -6.345 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.416 -5.552 -1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.445 -6.899 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.672 -8.261 -1.594 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.950 -7.427 -0.232 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.657 -7.305 -1.988 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.050 -5.705 -1.880 1.00 0.00 H new ATOM 0 HE ARG A 25 0.936 -5.952 -4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.028 -9.101 -2.734 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.238 -9.935 -4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.276 -7.034 -5.979 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.972 -8.770 -6.096 1.00 0.00 H new ATOM 389 N ARG A 26 4.935 -4.663 -0.016 1.00 0.00 N ATOM 390 CA ARG A 26 6.363 -4.492 0.218 1.00 0.00 C ATOM 391 C ARG A 26 6.640 -4.267 1.700 1.00 0.00 C ATOM 392 O ARG A 26 7.683 -4.671 2.217 1.00 0.00 O ATOM 393 CB ARG A 26 6.899 -3.314 -0.599 1.00 0.00 C ATOM 394 CG ARG A 26 8.334 -3.500 -1.066 1.00 0.00 C ATOM 395 CD ARG A 26 8.421 -3.599 -2.581 1.00 0.00 C ATOM 396 NE ARG A 26 7.562 -4.655 -3.111 1.00 0.00 N ATOM 397 CZ ARG A 26 7.841 -5.953 -3.018 1.00 0.00 C ATOM 398 NH1 ARG A 26 8.954 -6.359 -2.419 1.00 0.00 N ATOM 399 NH2 ARG A 26 7.004 -6.848 -3.525 1.00 0.00 N ATOM 0 H ARG A 26 4.519 -3.956 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 26 6.873 -5.402 -0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.259 -3.165 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.836 -2.407 0.002 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.941 -2.664 -0.720 1.00 0.00 H new ATOM 0 HG3 ARG A 26 8.749 -4.402 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.137 -2.644 -3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.453 -3.791 -2.873 1.00 0.00 H new ATOM 0 HE ARG A 26 6.698 -4.382 -3.580 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.601 -5.675 -2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.162 -7.355 -2.351 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.147 -6.541 -3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.217 -7.843 -3.454 1.00 0.00 H new ATOM 413 N TYR A 27 5.697 -3.622 2.379 1.00 0.00 N ATOM 414 CA TYR A 27 5.832 -3.341 3.803 1.00 0.00 C ATOM 415 C TYR A 27 5.719 -4.623 4.622 1.00 0.00 C ATOM 416 O TYR A 27 6.612 -4.954 5.402 1.00 0.00 O ATOM 417 CB TYR A 27 4.763 -2.338 4.248 1.00 0.00 C ATOM 418 CG TYR A 27 4.757 -2.071 5.737 1.00 0.00 C ATOM 419 CD1 TYR A 27 4.218 -2.994 6.624 1.00 0.00 C ATOM 420 CD2 TYR A 27 5.289 -0.896 6.255 1.00 0.00 C ATOM 421 CE1 TYR A 27 4.209 -2.755 7.985 1.00 0.00 C ATOM 422 CE2 TYR A 27 5.284 -0.650 7.615 1.00 0.00 C ATOM 423 CZ TYR A 27 4.743 -1.582 8.475 1.00 0.00 C ATOM 424 OH TYR A 27 4.735 -1.340 9.830 1.00 0.00 O ATOM 0 H TYR A 27 4.829 -3.283 1.964 1.00 0.00 H new ATOM 0 HA TYR A 27 6.818 -2.909 3.974 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.919 -1.397 3.720 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.783 -2.711 3.951 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.799 -3.914 6.244 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.713 -0.164 5.584 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.786 -3.483 8.661 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.702 0.268 8.002 1.00 0.00 H new ATOM 0 HH TYR A 27 4.785 -2.190 10.314 1.00 0.00 H new ATOM 434 N ILE A 28 4.614 -5.341 4.442 1.00 0.00 N ATOM 435 CA ILE A 28 4.384 -6.586 5.165 1.00 0.00 C ATOM 436 C ILE A 28 5.540 -7.561 4.957 1.00 0.00 C ATOM 437 O ILE A 28 5.998 -8.210 5.897 1.00 0.00 O ATOM 438 CB ILE A 28 3.048 -7.243 4.739 1.00 0.00 C ATOM 439 CG1 ILE A 28 2.385 -7.921 5.939 1.00 0.00 C ATOM 440 CG2 ILE A 28 3.248 -8.241 3.602 1.00 0.00 C ATOM 441 CD1 ILE A 28 1.263 -7.107 6.546 1.00 0.00 C ATOM 0 H ILE A 28 3.864 -5.081 3.801 1.00 0.00 H new ATOM 0 HA ILE A 28 4.323 -6.342 6.225 1.00 0.00 H new ATOM 0 HB ILE A 28 2.392 -6.455 4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 28 1.994 -8.890 5.629 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.140 -8.111 6.702 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.288 -8.681 3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 28 3.669 -7.728 2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.930 -9.028 3.924 1.00 0.00 H new ATOM 0 HD11 ILE A 28 0.838 -7.647 7.392 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.653 -6.148 6.887 1.00 0.00 H new ATOM 0 HD13 ILE A 28 0.489 -6.939 5.797 1.00 0.00 H new ATOM 453 N ASN A 29 6.005 -7.651 3.717 1.00 0.00 N ATOM 454 CA ASN A 29 7.110 -8.540 3.377 1.00 0.00 C ATOM 455 C ASN A 29 8.414 -8.036 3.985 1.00 0.00 C ATOM 456 O ASN A 29 9.271 -8.824 4.385 1.00 0.00 O ATOM 457 CB ASN A 29 7.251 -8.656 1.858 1.00 0.00 C ATOM 458 CG ASN A 29 6.337 -9.713 1.270 1.00 0.00 C ATOM 459 OD1 ASN A 29 6.299 -10.849 1.741 1.00 0.00 O ATOM 460 ND2 ASN A 29 5.593 -9.342 0.235 1.00 0.00 N ATOM 0 H ASN A 29 5.634 -7.119 2.930 1.00 0.00 H new ATOM 0 HA ASN A 29 6.893 -9.526 3.789 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.028 -7.692 1.401 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.285 -8.895 1.609 1.00 0.00 H new ATOM 0 HD21 ASN A 29 4.958 -10.010 -0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.656 -8.389 -0.123 1.00 0.00 H new ATOM 467 N MET A 30 8.556 -6.716 4.052 1.00 0.00 N ATOM 468 CA MET A 30 9.754 -6.103 4.613 1.00 0.00 C ATOM 469 C MET A 30 9.824 -6.328 6.120 1.00 0.00 C ATOM 470 O MET A 30 10.908 -6.439 6.692 1.00 0.00 O ATOM 471 CB MET A 30 9.775 -4.604 4.307 1.00 0.00 C ATOM 472 CG MET A 30 10.996 -3.885 4.861 1.00 0.00 C ATOM 473 SD MET A 30 12.041 -3.184 3.568 1.00 0.00 S ATOM 474 CE MET A 30 11.767 -1.433 3.825 1.00 0.00 C ATOM 0 H MET A 30 7.856 -6.050 3.725 1.00 0.00 H new ATOM 0 HA MET A 30 10.623 -6.573 4.153 1.00 0.00 H new ATOM 0 HB2 MET A 30 9.739 -4.462 3.227 1.00 0.00 H new ATOM 0 HB3 MET A 30 8.876 -4.145 4.719 1.00 0.00 H new ATOM 0 HG2 MET A 30 10.670 -3.089 5.530 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.583 -4.583 5.458 1.00 0.00 H new ATOM 0 HE1 MET A 30 12.347 -0.864 3.099 1.00 0.00 H new ATOM 0 HE2 MET A 30 10.708 -1.208 3.699 1.00 0.00 H new ATOM 0 HE3 MET A 30 12.079 -1.160 4.833 1.00 0.00 H new ATOM 484 N LEU A 31 8.659 -6.395 6.757 1.00 0.00 N ATOM 485 CA LEU A 31 8.586 -6.608 8.198 1.00 0.00 C ATOM 486 C LEU A 31 8.025 -7.990 8.517 1.00 0.00 C ATOM 487 O LEU A 31 8.814 -8.867 8.928 1.00 0.00 O ATOM 488 CB LEU A 31 7.719 -5.530 8.852 1.00 0.00 C ATOM 489 CG LEU A 31 8.086 -4.092 8.485 1.00 0.00 C ATOM 490 CD1 LEU A 31 7.206 -3.108 9.240 1.00 0.00 C ATOM 491 CD2 LEU A 31 9.556 -3.828 8.777 1.00 0.00 C ATOM 492 OXT LEU A 31 6.802 -8.183 8.354 1.00 0.00 O ATOM 0 H LEU A 31 7.753 -6.305 6.298 1.00 0.00 H new ATOM 0 HA LEU A 31 9.597 -6.544 8.600 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.679 -5.705 8.576 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.784 -5.640 9.934 1.00 0.00 H new ATOM 0 HG LEU A 31 7.917 -3.954 7.417 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.481 -2.089 8.966 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.161 -3.283 8.983 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.344 -3.245 10.312 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.801 -2.800 8.510 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.750 -3.983 9.838 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.172 -4.511 8.192 1.00 0.00 H new TER 504 LEU A 31