USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 hydrogens (5 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 4 SER OG : rot 170:sc= -0.334 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 14.252 4.095 -15.007 1.00 0.00 C HETATM 2 O ACE A 1 15.047 4.000 -15.925 1.00 0.00 O HETATM 3 CH3 ACE A 1 13.433 5.369 -14.800 1.00 0.00 C HETATM 0 H1 ACE A 1 12.371 5.133 -14.862 1.00 0.00 H new HETATM 0 H2 ACE A 1 13.654 5.788 -13.819 1.00 0.00 H new HETATM 0 H3 ACE A 1 13.689 6.095 -15.571 1.00 0.00 H new ATOM 7 N GLY A 2 14.063 3.114 -14.161 1.00 0.00 N ATOM 8 CA GLY A 2 14.828 1.840 -14.299 1.00 0.00 C ATOM 9 C GLY A 2 15.927 1.786 -13.238 1.00 0.00 C ATOM 10 O GLY A 2 15.696 1.384 -12.113 1.00 0.00 O ATOM 0 H GLY A 2 13.409 3.142 -13.378 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.158 0.988 -14.187 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.266 1.773 -15.295 1.00 0.00 H new ATOM 14 N VAL A 3 17.122 2.190 -13.589 1.00 0.00 N ATOM 15 CA VAL A 3 18.245 2.168 -12.608 1.00 0.00 C ATOM 16 C VAL A 3 17.930 3.132 -11.455 1.00 0.00 C ATOM 17 O VAL A 3 18.234 2.860 -10.309 1.00 0.00 O ATOM 18 CB VAL A 3 19.544 2.584 -13.318 1.00 0.00 C ATOM 19 CG1 VAL A 3 19.410 4.009 -13.868 1.00 0.00 C ATOM 20 CG2 VAL A 3 20.720 2.526 -12.335 1.00 0.00 C ATOM 0 H VAL A 3 17.367 2.535 -14.517 1.00 0.00 H new ATOM 0 HA VAL A 3 18.370 1.164 -12.203 1.00 0.00 H new ATOM 0 HB VAL A 3 19.727 1.895 -14.143 1.00 0.00 H new ATOM 0 HG11 VAL A 3 20.335 4.294 -14.369 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.585 4.048 -14.579 1.00 0.00 H new ATOM 0 HG13 VAL A 3 19.214 4.699 -13.047 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.636 2.822 -12.846 1.00 0.00 H new ATOM 0 HG22 VAL A 3 20.533 3.205 -11.503 1.00 0.00 H new ATOM 0 HG23 VAL A 3 20.828 1.510 -11.956 1.00 0.00 H new ATOM 30 N SER A 4 17.325 4.252 -11.757 1.00 0.00 N ATOM 31 CA SER A 4 16.987 5.238 -10.689 1.00 0.00 C ATOM 32 C SER A 4 15.970 4.621 -9.726 1.00 0.00 C ATOM 33 O SER A 4 16.065 4.783 -8.523 1.00 0.00 O ATOM 34 CB SER A 4 16.391 6.494 -11.326 1.00 0.00 C ATOM 35 OG SER A 4 15.208 6.145 -12.032 1.00 0.00 O ATOM 0 H SER A 4 17.050 4.526 -12.700 1.00 0.00 H new ATOM 0 HA SER A 4 17.891 5.503 -10.140 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.165 7.233 -10.558 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.112 6.949 -12.004 1.00 0.00 H new ATOM 0 HG SER A 4 14.737 6.960 -12.304 1.00 0.00 H new ATOM 41 N GLU A 5 14.998 3.916 -10.248 1.00 0.00 N ATOM 42 CA GLU A 5 13.968 3.284 -9.370 1.00 0.00 C ATOM 43 C GLU A 5 14.641 2.272 -8.440 1.00 0.00 C ATOM 44 O GLU A 5 14.203 2.052 -7.327 1.00 0.00 O ATOM 45 CB GLU A 5 12.930 2.568 -10.236 1.00 0.00 C ATOM 46 CG GLU A 5 11.877 3.574 -10.708 1.00 0.00 C ATOM 47 CD GLU A 5 10.700 3.577 -9.731 1.00 0.00 C ATOM 48 OE1 GLU A 5 10.944 3.670 -8.539 1.00 0.00 O ATOM 49 OE2 GLU A 5 9.573 3.486 -10.192 1.00 0.00 O ATOM 0 H GLU A 5 14.874 3.751 -11.247 1.00 0.00 H new ATOM 0 HA GLU A 5 13.477 4.054 -8.775 1.00 0.00 H new ATOM 0 HB2 GLU A 5 13.415 2.104 -11.095 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.455 1.769 -9.667 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.314 4.571 -10.771 1.00 0.00 H new ATOM 0 HG3 GLU A 5 11.532 3.313 -11.709 1.00 0.00 H new ATOM 56 N LEU A 6 15.704 1.656 -8.892 1.00 0.00 N ATOM 57 CA LEU A 6 16.417 0.656 -8.043 1.00 0.00 C ATOM 58 C LEU A 6 17.135 1.379 -6.900 1.00 0.00 C ATOM 59 O LEU A 6 17.320 0.832 -5.828 1.00 0.00 O ATOM 60 CB LEU A 6 17.442 -0.097 -8.896 1.00 0.00 C ATOM 61 CG LEU A 6 16.839 -1.417 -9.381 1.00 0.00 C ATOM 62 CD1 LEU A 6 17.709 -1.996 -10.497 1.00 0.00 C ATOM 63 CD2 LEU A 6 16.780 -2.408 -8.217 1.00 0.00 C ATOM 0 H LEU A 6 16.110 1.804 -9.816 1.00 0.00 H new ATOM 0 HA LEU A 6 15.698 -0.052 -7.630 1.00 0.00 H new ATOM 0 HB2 LEU A 6 17.739 0.514 -9.749 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.343 -0.290 -8.313 1.00 0.00 H new ATOM 0 HG LEU A 6 15.833 -1.239 -9.760 1.00 0.00 H new ATOM 0 HD11 LEU A 6 17.279 -2.936 -10.842 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.753 -1.291 -11.327 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.715 -2.174 -10.118 1.00 0.00 H new ATOM 0 HD21 LEU A 6 16.351 -3.349 -8.561 1.00 0.00 H new ATOM 0 HD22 LEU A 6 17.787 -2.586 -7.839 1.00 0.00 H new ATOM 0 HD23 LEU A 6 16.161 -1.997 -7.420 1.00 0.00 H new ATOM 75 N LEU A 7 17.544 2.603 -7.125 1.00 0.00 N ATOM 76 CA LEU A 7 18.256 3.368 -6.061 1.00 0.00 C ATOM 77 C LEU A 7 17.281 3.698 -4.926 1.00 0.00 C ATOM 78 O LEU A 7 17.655 3.740 -3.768 1.00 0.00 O ATOM 79 CB LEU A 7 18.810 4.668 -6.655 1.00 0.00 C ATOM 80 CG LEU A 7 20.186 4.963 -6.054 1.00 0.00 C ATOM 81 CD1 LEU A 7 21.273 4.391 -6.965 1.00 0.00 C ATOM 82 CD2 LEU A 7 20.374 6.476 -5.927 1.00 0.00 C ATOM 0 H LEU A 7 17.414 3.105 -8.003 1.00 0.00 H new ATOM 0 HA LEU A 7 19.077 2.768 -5.668 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.887 4.580 -7.739 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.128 5.493 -6.449 1.00 0.00 H new ATOM 0 HG LEU A 7 20.257 4.503 -5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.254 4.601 -6.538 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.140 3.313 -7.057 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.201 4.851 -7.951 1.00 0.00 H new ATOM 0 HD21 LEU A 7 21.354 6.686 -5.499 1.00 0.00 H new ATOM 0 HD22 LEU A 7 20.302 6.936 -6.913 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.599 6.886 -5.279 1.00 0.00 H new ATOM 94 N ILE A 8 16.036 3.933 -5.253 1.00 0.00 N ATOM 95 CA ILE A 8 15.028 4.265 -4.201 1.00 0.00 C ATOM 96 C ILE A 8 14.596 2.990 -3.469 1.00 0.00 C ATOM 97 O ILE A 8 14.200 3.031 -2.320 1.00 0.00 O ATOM 98 CB ILE A 8 13.805 4.915 -4.854 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.249 6.096 -5.734 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.846 5.410 -3.769 1.00 0.00 C ATOM 101 CD1 ILE A 8 14.978 7.152 -4.891 1.00 0.00 C ATOM 0 H ILE A 8 15.673 3.909 -6.206 1.00 0.00 H new ATOM 0 HA ILE A 8 15.473 4.956 -3.485 1.00 0.00 H new ATOM 0 HB ILE A 8 13.296 4.179 -5.476 1.00 0.00 H new ATOM 0 HG12 ILE A 8 14.906 5.739 -6.527 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.380 6.544 -6.217 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.976 5.872 -4.236 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.524 4.568 -3.156 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.353 6.143 -3.142 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.285 7.980 -5.530 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.309 7.522 -4.114 1.00 0.00 H new ATOM 0 HD13 ILE A 8 15.858 6.705 -4.429 1.00 0.00 H new ATOM 113 N SER A 9 14.662 1.861 -4.130 1.00 0.00 N ATOM 114 CA SER A 9 14.248 0.582 -3.481 1.00 0.00 C ATOM 115 C SER A 9 15.371 0.063 -2.577 1.00 0.00 C ATOM 116 O SER A 9 15.125 -0.647 -1.620 1.00 0.00 O ATOM 117 CB SER A 9 13.943 -0.461 -4.558 1.00 0.00 C ATOM 118 OG SER A 9 13.373 -1.612 -3.951 1.00 0.00 O ATOM 0 H SER A 9 14.986 1.771 -5.093 1.00 0.00 H new ATOM 0 HA SER A 9 13.358 0.762 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.256 -0.048 -5.296 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.856 -0.730 -5.088 1.00 0.00 H new ATOM 0 HG SER A 9 13.175 -2.281 -4.639 1.00 0.00 H new ATOM 124 N THR A 10 16.600 0.405 -2.875 1.00 0.00 N ATOM 125 CA THR A 10 17.739 -0.075 -2.038 1.00 0.00 C ATOM 126 C THR A 10 17.895 0.826 -0.808 1.00 0.00 C ATOM 127 O THR A 10 18.325 0.388 0.242 1.00 0.00 O ATOM 128 CB THR A 10 19.030 -0.052 -2.866 1.00 0.00 C ATOM 129 OG1 THR A 10 20.112 -0.504 -2.064 1.00 0.00 O ATOM 130 CG2 THR A 10 19.318 1.370 -3.359 1.00 0.00 C ATOM 0 H THR A 10 16.862 0.997 -3.663 1.00 0.00 H new ATOM 0 HA THR A 10 17.540 -1.095 -1.709 1.00 0.00 H new ATOM 0 HB THR A 10 18.911 -0.708 -3.729 1.00 0.00 H new ATOM 0 HG1 THR A 10 20.938 -0.492 -2.592 1.00 0.00 H new ATOM 0 HG21 THR A 10 20.237 1.373 -3.945 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.491 1.715 -3.979 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.432 2.036 -2.503 1.00 0.00 H new ATOM 138 N ALA A 11 17.552 2.081 -0.939 1.00 0.00 N ATOM 139 CA ALA A 11 17.682 3.023 0.213 1.00 0.00 C ATOM 140 C ALA A 11 16.533 2.799 1.199 1.00 0.00 C ATOM 141 O ALA A 11 16.737 2.748 2.398 1.00 0.00 O ATOM 142 CB ALA A 11 17.635 4.463 -0.301 1.00 0.00 C ATOM 0 H ALA A 11 17.186 2.495 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 11 18.631 2.843 0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 11 17.730 5.152 0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 11 18.456 4.627 -1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.686 4.637 -0.808 1.00 0.00 H new ATOM 148 N VAL A 12 15.328 2.674 0.705 1.00 0.00 N ATOM 149 CA VAL A 12 14.159 2.462 1.609 1.00 0.00 C ATOM 150 C VAL A 12 14.178 1.027 2.155 1.00 0.00 C ATOM 151 O VAL A 12 13.744 0.773 3.263 1.00 0.00 O ATOM 152 CB VAL A 12 12.860 2.719 0.825 1.00 0.00 C ATOM 153 CG1 VAL A 12 12.755 1.741 -0.350 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.651 2.539 1.750 1.00 0.00 C ATOM 0 H VAL A 12 15.103 2.710 -0.289 1.00 0.00 H new ATOM 0 HA VAL A 12 14.213 3.154 2.449 1.00 0.00 H new ATOM 0 HB VAL A 12 12.874 3.739 0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.833 1.930 -0.899 1.00 0.00 H new ATOM 0 HG12 VAL A 12 13.608 1.878 -1.015 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.750 0.718 0.027 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.734 2.722 1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.640 1.522 2.141 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.718 3.245 2.578 1.00 0.00 H new ATOM 164 N GLN A 13 14.669 0.092 1.381 1.00 0.00 N ATOM 165 CA GLN A 13 14.713 -1.327 1.849 1.00 0.00 C ATOM 166 C GLN A 13 15.834 -1.498 2.878 1.00 0.00 C ATOM 167 O GLN A 13 15.725 -2.287 3.797 1.00 0.00 O ATOM 168 CB GLN A 13 14.974 -2.249 0.655 1.00 0.00 C ATOM 169 CG GLN A 13 14.864 -3.708 1.104 1.00 0.00 C ATOM 170 CD GLN A 13 14.961 -4.628 -0.115 1.00 0.00 C ATOM 171 OE1 GLN A 13 15.841 -4.475 -0.939 1.00 0.00 O ATOM 172 NE2 GLN A 13 14.087 -5.585 -0.265 1.00 0.00 N ATOM 0 H GLN A 13 15.041 0.250 0.445 1.00 0.00 H new ATOM 0 HA GLN A 13 13.759 -1.584 2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 13 14.255 -2.046 -0.139 1.00 0.00 H new ATOM 0 HB3 GLN A 13 15.965 -2.058 0.244 1.00 0.00 H new ATOM 0 HG2 GLN A 13 15.658 -3.942 1.813 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.918 -3.870 1.620 1.00 0.00 H new ATOM 0 HE21 GLN A 13 13.348 -5.714 0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 13 14.143 -6.204 -1.074 1.00 0.00 H new ATOM 181 N GLY A 14 16.908 -0.768 2.725 1.00 0.00 N ATOM 182 CA GLY A 14 18.044 -0.887 3.687 1.00 0.00 C ATOM 183 C GLY A 14 17.645 -0.288 5.038 1.00 0.00 C ATOM 184 O GLY A 14 17.973 -0.823 6.081 1.00 0.00 O ATOM 0 H GLY A 14 17.048 -0.093 1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.320 -1.934 3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.920 -0.371 3.295 1.00 0.00 H new ATOM 188 N ILE A 15 16.945 0.817 5.026 1.00 0.00 N ATOM 189 CA ILE A 15 16.525 1.458 6.308 1.00 0.00 C ATOM 190 C ILE A 15 15.451 0.600 6.981 1.00 0.00 C ATOM 191 O ILE A 15 15.378 0.522 8.192 1.00 0.00 O ATOM 192 CB ILE A 15 15.960 2.852 6.022 1.00 0.00 C ATOM 193 CG1 ILE A 15 16.986 3.671 5.233 1.00 0.00 C ATOM 194 CG2 ILE A 15 15.654 3.562 7.344 1.00 0.00 C ATOM 195 CD1 ILE A 15 16.271 4.796 4.483 1.00 0.00 C ATOM 0 H ILE A 15 16.645 1.304 4.181 1.00 0.00 H new ATOM 0 HA ILE A 15 17.387 1.545 6.969 1.00 0.00 H new ATOM 0 HB ILE A 15 15.044 2.756 5.438 1.00 0.00 H new ATOM 0 HG12 ILE A 15 17.733 4.087 5.909 1.00 0.00 H new ATOM 0 HG13 ILE A 15 17.516 3.029 4.529 1.00 0.00 H new ATOM 0 HG21 ILE A 15 15.252 4.554 7.140 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.922 2.983 7.907 1.00 0.00 H new ATOM 0 HG23 ILE A 15 16.570 3.655 7.928 1.00 0.00 H new ATOM 0 HD11 ILE A 15 17.000 5.380 3.921 1.00 0.00 H new ATOM 0 HD12 ILE A 15 15.541 4.368 3.796 1.00 0.00 H new ATOM 0 HD13 ILE A 15 15.761 5.443 5.197 1.00 0.00 H new ATOM 207 N LEU A 16 14.616 -0.038 6.202 1.00 0.00 N ATOM 208 CA LEU A 16 13.539 -0.890 6.786 1.00 0.00 C ATOM 209 C LEU A 16 14.152 -2.155 7.393 1.00 0.00 C ATOM 210 O LEU A 16 13.621 -2.720 8.331 1.00 0.00 O ATOM 211 CB LEU A 16 12.548 -1.279 5.688 1.00 0.00 C ATOM 212 CG LEU A 16 11.405 -0.265 5.651 1.00 0.00 C ATOM 213 CD1 LEU A 16 10.599 -0.448 4.364 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.491 -0.481 6.859 1.00 0.00 C ATOM 0 H LEU A 16 14.634 -0.005 5.183 1.00 0.00 H new ATOM 0 HA LEU A 16 13.020 -0.332 7.566 1.00 0.00 H new ATOM 0 HB2 LEU A 16 13.052 -1.310 4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.156 -2.279 5.875 1.00 0.00 H new ATOM 0 HG LEU A 16 11.816 0.744 5.681 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.784 0.276 4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.249 -0.293 3.503 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.189 -1.457 4.332 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.676 0.242 6.832 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.081 -1.491 6.829 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.064 -0.349 7.777 1.00 0.00 H new ATOM 226 N PHE A 17 15.261 -2.604 6.862 1.00 0.00 N ATOM 227 CA PHE A 17 15.911 -3.834 7.403 1.00 0.00 C ATOM 228 C PHE A 17 16.474 -3.547 8.798 1.00 0.00 C ATOM 229 O PHE A 17 16.249 -4.295 9.731 1.00 0.00 O ATOM 230 CB PHE A 17 17.048 -4.261 6.473 1.00 0.00 C ATOM 231 CG PHE A 17 17.514 -5.646 6.852 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.797 -6.768 6.418 1.00 0.00 C ATOM 233 CD2 PHE A 17 18.662 -5.809 7.637 1.00 0.00 C ATOM 234 CE1 PHE A 17 17.228 -8.053 6.770 1.00 0.00 C ATOM 235 CE2 PHE A 17 19.093 -7.093 7.989 1.00 0.00 C ATOM 236 CZ PHE A 17 18.376 -8.215 7.555 1.00 0.00 C ATOM 0 H PHE A 17 15.745 -2.170 6.076 1.00 0.00 H new ATOM 0 HA PHE A 17 15.173 -4.634 7.468 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.709 -4.251 5.437 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.875 -3.555 6.544 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.912 -6.642 5.812 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.215 -4.943 7.971 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.675 -8.919 6.436 1.00 0.00 H new ATOM 0 HE2 PHE A 17 19.978 -7.219 8.595 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.709 -9.206 7.826 1.00 0.00 H new ATOM 246 N ALA A 18 17.206 -2.472 8.941 1.00 0.00 N ATOM 247 CA ALA A 18 17.791 -2.129 10.271 1.00 0.00 C ATOM 248 C ALA A 18 16.670 -1.786 11.256 1.00 0.00 C ATOM 249 O ALA A 18 16.801 -1.984 12.450 1.00 0.00 O ATOM 250 CB ALA A 18 18.724 -0.926 10.121 1.00 0.00 C ATOM 0 H ALA A 18 17.424 -1.815 8.191 1.00 0.00 H new ATOM 0 HA ALA A 18 18.353 -2.983 10.649 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.152 -0.674 11.091 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.525 -1.172 9.424 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.161 -0.074 9.741 1.00 0.00 H new ATOM 256 N LEU A 19 15.572 -1.269 10.765 1.00 0.00 N ATOM 257 CA LEU A 19 14.438 -0.906 11.667 1.00 0.00 C ATOM 258 C LEU A 19 13.909 -2.167 12.357 1.00 0.00 C ATOM 259 O LEU A 19 13.610 -2.159 13.536 1.00 0.00 O ATOM 260 CB LEU A 19 13.316 -0.260 10.842 1.00 0.00 C ATOM 261 CG LEU A 19 12.687 0.912 11.614 1.00 0.00 C ATOM 262 CD1 LEU A 19 12.116 0.418 12.946 1.00 0.00 C ATOM 263 CD2 LEU A 19 13.748 1.985 11.879 1.00 0.00 C ATOM 0 H LEU A 19 15.412 -1.082 9.775 1.00 0.00 H new ATOM 0 HA LEU A 19 14.785 -0.200 12.422 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.714 0.095 9.891 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.552 -1.003 10.611 1.00 0.00 H new ATOM 0 HG LEU A 19 11.881 1.337 11.016 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.673 1.255 13.485 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.352 -0.337 12.757 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.916 -0.017 13.546 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.299 2.814 12.426 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.558 1.557 12.469 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.143 2.348 10.930 1.00 0.00 H new ATOM 275 N LEU A 20 13.792 -3.247 11.628 1.00 0.00 N ATOM 276 CA LEU A 20 13.282 -4.514 12.232 1.00 0.00 C ATOM 277 C LEU A 20 14.314 -5.063 13.221 1.00 0.00 C ATOM 278 O LEU A 20 13.970 -5.721 14.185 1.00 0.00 O ATOM 279 CB LEU A 20 13.038 -5.544 11.127 1.00 0.00 C ATOM 280 CG LEU A 20 11.574 -5.486 10.688 1.00 0.00 C ATOM 281 CD1 LEU A 20 11.361 -4.276 9.776 1.00 0.00 C ATOM 282 CD2 LEU A 20 11.221 -6.765 9.925 1.00 0.00 C ATOM 0 H LEU A 20 14.028 -3.306 10.638 1.00 0.00 H new ATOM 0 HA LEU A 20 12.348 -4.314 12.757 1.00 0.00 H new ATOM 0 HB2 LEU A 20 13.691 -5.343 10.278 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.281 -6.544 11.487 1.00 0.00 H new ATOM 0 HG LEU A 20 10.935 -5.396 11.566 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.318 -4.235 9.463 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.614 -3.364 10.317 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.000 -4.366 8.897 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.178 -6.725 9.611 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.861 -6.853 9.047 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.373 -7.629 10.573 1.00 0.00 H new ATOM 294 N GLY A 21 15.575 -4.799 12.987 1.00 0.00 N ATOM 295 CA GLY A 21 16.635 -5.304 13.908 1.00 0.00 C ATOM 296 C GLY A 21 17.559 -4.153 14.307 1.00 0.00 C ATOM 297 O GLY A 21 18.762 -4.228 14.146 1.00 0.00 O ATOM 0 H GLY A 21 15.915 -4.254 12.195 1.00 0.00 H new ATOM 0 HA2 GLY A 21 16.180 -5.743 14.796 1.00 0.00 H new ATOM 0 HA3 GLY A 21 17.209 -6.092 13.421 1.00 0.00 H new ATOM 301 N ALA A 22 17.001 -3.089 14.828 1.00 0.00 N ATOM 302 CA ALA A 22 17.840 -1.925 15.243 1.00 0.00 C ATOM 303 C ALA A 22 18.705 -2.322 16.441 1.00 0.00 C ATOM 304 O ALA A 22 18.331 -3.170 17.226 1.00 0.00 O ATOM 305 CB ALA A 22 16.933 -0.757 15.633 1.00 0.00 C ATOM 0 H ALA A 22 15.999 -2.977 14.984 1.00 0.00 H new ATOM 0 HA ALA A 22 18.482 -1.625 14.415 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.544 0.093 15.936 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.316 -0.475 14.780 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.291 -1.056 16.462 1.00 0.00 H new HETATM 311 N NH2 A 23 19.858 -1.739 16.615 1.00 0.00 N TER 314 NH2 A 23