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 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 79:sc= 1.13 USER MOD Single : A 13 GLN : amide:sc= -0.0301 X(o=-0.03,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 17.583 0.403 -16.043 1.00 0.00 C HETATM 2 O ACE A 1 16.671 -0.326 -15.701 1.00 0.00 O HETATM 3 CH3 ACE A 1 18.592 -0.038 -17.104 1.00 0.00 C HETATM 0 H1 ACE A 1 18.561 0.654 -17.946 1.00 0.00 H new HETATM 0 H2 ACE A 1 19.594 -0.042 -16.674 1.00 0.00 H new HETATM 0 H3 ACE A 1 18.342 -1.041 -17.450 1.00 0.00 H new ATOM 7 N GLY A 2 17.741 1.593 -15.520 1.00 0.00 N ATOM 8 CA GLY A 2 16.796 2.092 -14.478 1.00 0.00 C ATOM 9 C GLY A 2 17.433 1.941 -13.097 1.00 0.00 C ATOM 10 O GLY A 2 16.867 1.335 -12.206 1.00 0.00 O ATOM 0 H GLY A 2 18.487 2.242 -15.772 1.00 0.00 H new ATOM 0 HA2 GLY A 2 16.551 3.138 -14.665 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.861 1.533 -14.522 1.00 0.00 H new ATOM 14 N VAL A 3 18.607 2.490 -12.913 1.00 0.00 N ATOM 15 CA VAL A 3 19.291 2.385 -11.592 1.00 0.00 C ATOM 16 C VAL A 3 18.735 3.451 -10.644 1.00 0.00 C ATOM 17 O VAL A 3 18.686 3.259 -9.444 1.00 0.00 O ATOM 18 CB VAL A 3 20.794 2.599 -11.780 1.00 0.00 C ATOM 19 CG1 VAL A 3 21.517 2.386 -10.448 1.00 0.00 C ATOM 20 CG2 VAL A 3 21.324 1.598 -12.811 1.00 0.00 C ATOM 0 H VAL A 3 19.122 3.008 -13.625 1.00 0.00 H new ATOM 0 HA VAL A 3 19.116 1.397 -11.167 1.00 0.00 H new ATOM 0 HB VAL A 3 20.973 3.616 -12.129 1.00 0.00 H new ATOM 0 HG11 VAL A 3 22.587 2.539 -10.586 1.00 0.00 H new ATOM 0 HG12 VAL A 3 21.141 3.097 -9.712 1.00 0.00 H new ATOM 0 HG13 VAL A 3 21.339 1.370 -10.096 1.00 0.00 H new ATOM 0 HG21 VAL A 3 22.395 1.748 -12.947 1.00 0.00 H new ATOM 0 HG22 VAL A 3 21.142 0.583 -12.459 1.00 0.00 H new ATOM 0 HG23 VAL A 3 20.813 1.750 -13.762 1.00 0.00 H new ATOM 30 N SER A 4 18.314 4.571 -11.176 1.00 0.00 N ATOM 31 CA SER A 4 17.758 5.653 -10.312 1.00 0.00 C ATOM 32 C SER A 4 16.467 5.165 -9.653 1.00 0.00 C ATOM 33 O SER A 4 16.278 5.310 -8.458 1.00 0.00 O ATOM 34 CB SER A 4 17.460 6.886 -11.165 1.00 0.00 C ATOM 35 OG SER A 4 17.657 8.058 -10.383 1.00 0.00 O ATOM 0 H SER A 4 18.332 4.782 -12.174 1.00 0.00 H new ATOM 0 HA SER A 4 18.485 5.912 -9.542 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.112 6.904 -12.039 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.435 6.849 -11.533 1.00 0.00 H new ATOM 0 HG SER A 4 17.468 8.850 -10.928 1.00 0.00 H new ATOM 41 N GLU A 5 15.580 4.587 -10.422 1.00 0.00 N ATOM 42 CA GLU A 5 14.295 4.084 -9.849 1.00 0.00 C ATOM 43 C GLU A 5 14.591 2.994 -8.815 1.00 0.00 C ATOM 44 O GLU A 5 14.095 3.030 -7.705 1.00 0.00 O ATOM 45 CB GLU A 5 13.429 3.500 -10.969 1.00 0.00 C ATOM 46 CG GLU A 5 12.578 4.610 -11.605 1.00 0.00 C ATOM 47 CD GLU A 5 11.112 4.171 -11.670 1.00 0.00 C ATOM 48 OE1 GLU A 5 10.875 3.010 -11.960 1.00 0.00 O ATOM 49 OE2 GLU A 5 10.253 5.003 -11.431 1.00 0.00 O ATOM 0 H GLU A 5 15.691 4.441 -11.425 1.00 0.00 H new ATOM 0 HA GLU A 5 13.764 4.907 -9.371 1.00 0.00 H new ATOM 0 HB2 GLU A 5 14.062 3.036 -11.726 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.783 2.718 -10.571 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.667 5.527 -11.022 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.945 4.832 -12.607 1.00 0.00 H new ATOM 56 N LEU A 6 15.396 2.029 -9.177 1.00 0.00 N ATOM 57 CA LEU A 6 15.733 0.929 -8.225 1.00 0.00 C ATOM 58 C LEU A 6 16.521 1.484 -7.030 1.00 0.00 C ATOM 59 O LEU A 6 16.639 0.832 -6.009 1.00 0.00 O ATOM 60 CB LEU A 6 16.580 -0.122 -8.944 1.00 0.00 C ATOM 61 CG LEU A 6 15.731 -0.831 -10.001 1.00 0.00 C ATOM 62 CD1 LEU A 6 16.647 -1.586 -10.965 1.00 0.00 C ATOM 63 CD2 LEU A 6 14.787 -1.821 -9.317 1.00 0.00 C ATOM 0 H LEU A 6 15.836 1.955 -10.094 1.00 0.00 H new ATOM 0 HA LEU A 6 14.809 0.478 -7.863 1.00 0.00 H new ATOM 0 HB2 LEU A 6 17.443 0.351 -9.413 1.00 0.00 H new ATOM 0 HB3 LEU A 6 16.965 -0.847 -8.226 1.00 0.00 H new ATOM 0 HG LEU A 6 15.147 -0.094 -10.553 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.044 -2.092 -11.719 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.322 -0.882 -11.452 1.00 0.00 H new ATOM 0 HD13 LEU A 6 17.229 -2.323 -10.412 1.00 0.00 H new ATOM 0 HD21 LEU A 6 14.182 -2.326 -10.070 1.00 0.00 H new ATOM 0 HD22 LEU A 6 15.370 -2.558 -8.766 1.00 0.00 H new ATOM 0 HD23 LEU A 6 14.135 -1.285 -8.627 1.00 0.00 H new ATOM 75 N LEU A 7 17.067 2.674 -7.145 1.00 0.00 N ATOM 76 CA LEU A 7 17.848 3.254 -6.012 1.00 0.00 C ATOM 77 C LEU A 7 16.899 3.661 -4.884 1.00 0.00 C ATOM 78 O LEU A 7 17.142 3.374 -3.726 1.00 0.00 O ATOM 79 CB LEU A 7 18.616 4.486 -6.495 1.00 0.00 C ATOM 80 CG LEU A 7 19.613 4.919 -5.418 1.00 0.00 C ATOM 81 CD1 LEU A 7 20.822 5.586 -6.076 1.00 0.00 C ATOM 82 CD2 LEU A 7 18.939 5.914 -4.472 1.00 0.00 C ATOM 0 H LEU A 7 17.004 3.265 -7.974 1.00 0.00 H new ATOM 0 HA LEU A 7 18.550 2.506 -5.643 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.142 4.260 -7.423 1.00 0.00 H new ATOM 0 HB3 LEU A 7 17.922 5.298 -6.712 1.00 0.00 H new ATOM 0 HG LEU A 7 19.942 4.044 -4.857 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.531 5.894 -5.307 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.304 4.880 -6.752 1.00 0.00 H new ATOM 0 HD13 LEU A 7 20.494 6.460 -6.638 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.648 6.223 -3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.611 6.787 -5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.077 5.441 -4.001 1.00 0.00 H new ATOM 94 N ILE A 8 15.822 4.333 -5.210 1.00 0.00 N ATOM 95 CA ILE A 8 14.858 4.767 -4.156 1.00 0.00 C ATOM 96 C ILE A 8 14.120 3.548 -3.598 1.00 0.00 C ATOM 97 O ILE A 8 13.799 3.491 -2.425 1.00 0.00 O ATOM 98 CB ILE A 8 13.843 5.745 -4.756 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.577 6.892 -5.473 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.961 6.315 -3.640 1.00 0.00 C ATOM 101 CD1 ILE A 8 15.476 7.656 -4.489 1.00 0.00 C ATOM 0 H ILE A 8 15.570 4.599 -6.162 1.00 0.00 H new ATOM 0 HA ILE A 8 15.405 5.259 -3.352 1.00 0.00 H new ATOM 0 HB ILE A 8 13.220 5.216 -5.478 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.179 6.492 -6.289 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.852 7.574 -5.917 1.00 0.00 H new ATOM 0 HG21 ILE A 8 12.239 7.011 -4.067 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.432 5.502 -3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.584 6.838 -2.915 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.987 8.463 -5.014 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.866 8.073 -3.688 1.00 0.00 H new ATOM 0 HD13 ILE A 8 16.214 6.974 -4.066 1.00 0.00 H new ATOM 113 N SER A 9 13.850 2.573 -4.429 1.00 0.00 N ATOM 114 CA SER A 9 13.131 1.353 -3.954 1.00 0.00 C ATOM 115 C SER A 9 13.978 0.637 -2.898 1.00 0.00 C ATOM 116 O SER A 9 13.490 0.267 -1.847 1.00 0.00 O ATOM 117 CB SER A 9 12.887 0.413 -5.133 1.00 0.00 C ATOM 118 OG SER A 9 11.724 -0.364 -4.883 1.00 0.00 O ATOM 0 H SER A 9 14.097 2.570 -5.419 1.00 0.00 H new ATOM 0 HA SER A 9 12.176 1.644 -3.517 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.764 0.987 -6.051 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.749 -0.238 -5.278 1.00 0.00 H new ATOM 0 HG SER A 9 11.565 -0.967 -5.639 1.00 0.00 H new ATOM 124 N THR A 10 15.244 0.444 -3.172 1.00 0.00 N ATOM 125 CA THR A 10 16.131 -0.245 -2.189 1.00 0.00 C ATOM 126 C THR A 10 16.336 0.649 -0.961 1.00 0.00 C ATOM 127 O THR A 10 16.628 0.169 0.117 1.00 0.00 O ATOM 128 CB THR A 10 17.484 -0.538 -2.842 1.00 0.00 C ATOM 129 OG1 THR A 10 17.274 -1.063 -4.145 1.00 0.00 O ATOM 130 CG2 THR A 10 18.251 -1.558 -1.997 1.00 0.00 C ATOM 0 H THR A 10 15.701 0.735 -4.036 1.00 0.00 H new ATOM 0 HA THR A 10 15.667 -1.181 -1.878 1.00 0.00 H new ATOM 0 HB THR A 10 18.063 0.383 -2.909 1.00 0.00 H new ATOM 0 HG1 THR A 10 17.065 -0.331 -4.763 1.00 0.00 H new ATOM 0 HG21 THR A 10 19.214 -1.766 -2.463 1.00 0.00 H new ATOM 0 HG22 THR A 10 18.411 -1.155 -0.997 1.00 0.00 H new ATOM 0 HG23 THR A 10 17.675 -2.481 -1.928 1.00 0.00 H new ATOM 138 N ALA A 11 16.183 1.942 -1.115 1.00 0.00 N ATOM 139 CA ALA A 11 16.364 2.866 0.044 1.00 0.00 C ATOM 140 C ALA A 11 15.211 2.676 1.036 1.00 0.00 C ATOM 141 O ALA A 11 15.355 2.928 2.218 1.00 0.00 O ATOM 142 CB ALA A 11 16.376 4.312 -0.453 1.00 0.00 C ATOM 0 H ALA A 11 15.940 2.396 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 11 17.309 2.644 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.508 4.986 0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.197 4.448 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.431 4.534 -0.950 1.00 0.00 H new ATOM 148 N VAL A 12 14.070 2.234 0.564 1.00 0.00 N ATOM 149 CA VAL A 12 12.906 2.026 1.475 1.00 0.00 C ATOM 150 C VAL A 12 13.093 0.715 2.247 1.00 0.00 C ATOM 151 O VAL A 12 12.979 0.677 3.457 1.00 0.00 O ATOM 152 CB VAL A 12 11.620 1.960 0.649 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.409 1.851 1.581 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.496 3.230 -0.196 1.00 0.00 C ATOM 0 H VAL A 12 13.897 2.009 -0.416 1.00 0.00 H new ATOM 0 HA VAL A 12 12.839 2.854 2.181 1.00 0.00 H new ATOM 0 HB VAL A 12 11.654 1.086 -0.001 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.496 1.804 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.495 0.948 2.186 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.373 2.723 2.234 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.581 3.186 -0.786 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.465 4.101 0.459 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.354 3.308 -0.863 1.00 0.00 H new ATOM 164 N GLN A 13 13.381 -0.357 1.553 1.00 0.00 N ATOM 165 CA GLN A 13 13.579 -1.667 2.241 1.00 0.00 C ATOM 166 C GLN A 13 14.860 -1.625 3.085 1.00 0.00 C ATOM 167 O GLN A 13 15.043 -2.431 3.978 1.00 0.00 O ATOM 168 CB GLN A 13 13.693 -2.782 1.198 1.00 0.00 C ATOM 169 CG GLN A 13 13.075 -4.066 1.756 1.00 0.00 C ATOM 170 CD GLN A 13 13.702 -5.279 1.067 1.00 0.00 C ATOM 171 OE1 GLN A 13 14.055 -6.245 1.713 1.00 0.00 O ATOM 172 NE2 GLN A 13 13.856 -5.271 -0.230 1.00 0.00 N ATOM 0 H GLN A 13 13.487 -0.381 0.539 1.00 0.00 H new ATOM 0 HA GLN A 13 12.726 -1.861 2.891 1.00 0.00 H new ATOM 0 HB2 GLN A 13 13.184 -2.489 0.280 1.00 0.00 H new ATOM 0 HB3 GLN A 13 14.739 -2.950 0.942 1.00 0.00 H new ATOM 0 HG2 GLN A 13 13.238 -4.122 2.832 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.997 -4.062 1.597 1.00 0.00 H new ATOM 0 HE21 GLN A 13 13.560 -4.460 -0.774 1.00 0.00 H new ATOM 0 HE22 GLN A 13 14.272 -6.075 -0.699 1.00 0.00 H new ATOM 181 N GLY A 14 15.748 -0.698 2.810 1.00 0.00 N ATOM 182 CA GLY A 14 17.015 -0.611 3.595 1.00 0.00 C ATOM 183 C GLY A 14 16.777 0.179 4.883 1.00 0.00 C ATOM 184 O GLY A 14 17.253 -0.189 5.941 1.00 0.00 O ATOM 0 H GLY A 14 15.647 0.001 2.074 1.00 0.00 H new ATOM 0 HA2 GLY A 14 17.375 -1.612 3.833 1.00 0.00 H new ATOM 0 HA3 GLY A 14 17.789 -0.127 2.999 1.00 0.00 H new ATOM 188 N ILE A 15 16.046 1.265 4.805 1.00 0.00 N ATOM 189 CA ILE A 15 15.778 2.083 6.027 1.00 0.00 C ATOM 190 C ILE A 15 14.991 1.243 7.041 1.00 0.00 C ATOM 191 O ILE A 15 15.092 1.447 8.236 1.00 0.00 O ATOM 192 CB ILE A 15 14.985 3.343 5.638 1.00 0.00 C ATOM 193 CG1 ILE A 15 14.733 4.203 6.883 1.00 0.00 C ATOM 194 CG2 ILE A 15 13.644 2.961 5.004 1.00 0.00 C ATOM 195 CD1 ILE A 15 14.752 5.683 6.494 1.00 0.00 C ATOM 0 H ILE A 15 15.624 1.619 3.947 1.00 0.00 H new ATOM 0 HA ILE A 15 16.720 2.389 6.481 1.00 0.00 H new ATOM 0 HB ILE A 15 15.570 3.909 4.913 1.00 0.00 H new ATOM 0 HG12 ILE A 15 13.772 3.945 7.327 1.00 0.00 H new ATOM 0 HG13 ILE A 15 15.496 4.004 7.636 1.00 0.00 H new ATOM 0 HG21 ILE A 15 13.098 3.865 4.736 1.00 0.00 H new ATOM 0 HG22 ILE A 15 13.821 2.365 4.109 1.00 0.00 H new ATOM 0 HG23 ILE A 15 13.057 2.380 5.716 1.00 0.00 H new ATOM 0 HD11 ILE A 15 14.573 6.294 7.379 1.00 0.00 H new ATOM 0 HD12 ILE A 15 15.724 5.935 6.069 1.00 0.00 H new ATOM 0 HD13 ILE A 15 13.973 5.875 5.756 1.00 0.00 H new ATOM 207 N LEU A 16 14.216 0.302 6.568 1.00 0.00 N ATOM 208 CA LEU A 16 13.423 -0.560 7.493 1.00 0.00 C ATOM 209 C LEU A 16 14.306 -1.702 8.007 1.00 0.00 C ATOM 210 O LEU A 16 14.131 -2.184 9.110 1.00 0.00 O ATOM 211 CB LEU A 16 12.216 -1.136 6.738 1.00 0.00 C ATOM 212 CG LEU A 16 10.951 -0.975 7.584 1.00 0.00 C ATOM 213 CD1 LEU A 16 9.731 -1.394 6.762 1.00 0.00 C ATOM 214 CD2 LEU A 16 11.054 -1.859 8.828 1.00 0.00 C ATOM 0 H LEU A 16 14.098 0.093 5.577 1.00 0.00 H new ATOM 0 HA LEU A 16 13.072 0.032 8.339 1.00 0.00 H new ATOM 0 HB2 LEU A 16 12.094 -0.624 5.784 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.384 -2.190 6.515 1.00 0.00 H new ATOM 0 HG LEU A 16 10.846 0.067 7.886 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.830 -1.279 7.364 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.657 -0.765 5.875 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.836 -2.436 6.461 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.153 -1.745 9.431 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.159 -2.901 8.526 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.923 -1.562 9.415 1.00 0.00 H new ATOM 226 N PHE A 17 15.254 -2.133 7.212 1.00 0.00 N ATOM 227 CA PHE A 17 16.155 -3.243 7.642 1.00 0.00 C ATOM 228 C PHE A 17 17.055 -2.760 8.781 1.00 0.00 C ATOM 229 O PHE A 17 17.444 -3.526 9.643 1.00 0.00 O ATOM 230 CB PHE A 17 17.020 -3.683 6.459 1.00 0.00 C ATOM 231 CG PHE A 17 17.473 -5.108 6.665 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.526 -6.128 6.823 1.00 0.00 C ATOM 233 CD2 PHE A 17 18.839 -5.410 6.696 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.947 -7.450 7.013 1.00 0.00 C ATOM 235 CE2 PHE A 17 19.260 -6.732 6.887 1.00 0.00 C ATOM 236 CZ PHE A 17 18.314 -7.752 7.045 1.00 0.00 C ATOM 0 H PHE A 17 15.442 -1.762 6.281 1.00 0.00 H new ATOM 0 HA PHE A 17 15.555 -4.085 7.987 1.00 0.00 H new ATOM 0 HB2 PHE A 17 16.454 -3.601 5.531 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.885 -3.026 6.364 1.00 0.00 H new ATOM 0 HD1 PHE A 17 15.472 -5.895 6.798 1.00 0.00 H new ATOM 0 HD2 PHE A 17 19.569 -4.623 6.573 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.217 -8.237 7.135 1.00 0.00 H new ATOM 0 HE2 PHE A 17 20.314 -6.965 6.912 1.00 0.00 H new ATOM 0 HZ PHE A 17 18.639 -8.772 7.192 1.00 0.00 H new ATOM 246 N ALA A 18 17.390 -1.494 8.787 1.00 0.00 N ATOM 247 CA ALA A 18 18.267 -0.952 9.866 1.00 0.00 C ATOM 248 C ALA A 18 17.407 -0.537 11.061 1.00 0.00 C ATOM 249 O ALA A 18 17.821 -0.642 12.200 1.00 0.00 O ATOM 250 CB ALA A 18 19.027 0.268 9.339 1.00 0.00 C ATOM 0 H ALA A 18 17.093 -0.812 8.089 1.00 0.00 H new ATOM 0 HA ALA A 18 18.977 -1.718 10.177 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.668 0.665 10.126 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.639 -0.025 8.486 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.316 1.034 9.029 1.00 0.00 H new ATOM 256 N LEU A 19 16.212 -0.067 10.807 1.00 0.00 N ATOM 257 CA LEU A 19 15.314 0.358 11.922 1.00 0.00 C ATOM 258 C LEU A 19 14.910 -0.866 12.753 1.00 0.00 C ATOM 259 O LEU A 19 14.598 -0.754 13.923 1.00 0.00 O ATOM 260 CB LEU A 19 14.061 1.027 11.338 1.00 0.00 C ATOM 261 CG LEU A 19 13.783 2.342 12.074 1.00 0.00 C ATOM 262 CD1 LEU A 19 14.836 3.379 11.684 1.00 0.00 C ATOM 263 CD2 LEU A 19 12.395 2.857 11.687 1.00 0.00 C ATOM 0 H LEU A 19 15.819 0.041 9.872 1.00 0.00 H new ATOM 0 HA LEU A 19 15.838 1.067 12.563 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.202 1.218 10.274 1.00 0.00 H new ATOM 0 HB3 LEU A 19 13.204 0.359 11.431 1.00 0.00 H new ATOM 0 HG LEU A 19 13.823 2.171 13.150 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.637 4.314 12.208 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.826 3.013 11.957 1.00 0.00 H new ATOM 0 HD13 LEU A 19 14.797 3.551 10.608 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.195 3.792 12.210 1.00 0.00 H new ATOM 0 HD22 LEU A 19 12.357 3.027 10.611 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.643 2.119 11.964 1.00 0.00 H new ATOM 275 N LEU A 20 14.907 -2.033 12.154 1.00 0.00 N ATOM 276 CA LEU A 20 14.521 -3.265 12.904 1.00 0.00 C ATOM 277 C LEU A 20 15.509 -3.501 14.049 1.00 0.00 C ATOM 278 O LEU A 20 15.136 -3.519 15.207 1.00 0.00 O ATOM 279 CB LEU A 20 14.541 -4.467 11.957 1.00 0.00 C ATOM 280 CG LEU A 20 13.233 -4.518 11.167 1.00 0.00 C ATOM 281 CD1 LEU A 20 13.391 -5.466 9.977 1.00 0.00 C ATOM 282 CD2 LEU A 20 12.110 -5.024 12.076 1.00 0.00 C ATOM 0 H LEU A 20 15.156 -2.183 11.176 1.00 0.00 H new ATOM 0 HA LEU A 20 13.518 -3.140 13.312 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.387 -4.391 11.274 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.671 -5.388 12.525 1.00 0.00 H new ATOM 0 HG LEU A 20 12.988 -3.520 10.805 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.458 -5.502 9.414 1.00 0.00 H new ATOM 0 HD12 LEU A 20 14.192 -5.107 9.330 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.636 -6.465 10.338 1.00 0.00 H new ATOM 0 HD21 LEU A 20 11.176 -5.061 11.515 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.356 -6.023 12.437 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.997 -4.349 12.924 1.00 0.00 H new ATOM 294 N GLY A 21 16.766 -3.686 13.731 1.00 0.00 N ATOM 295 CA GLY A 21 17.786 -3.924 14.794 1.00 0.00 C ATOM 296 C GLY A 21 18.917 -4.786 14.232 1.00 0.00 C ATOM 297 O GLY A 21 20.079 -4.564 14.517 1.00 0.00 O ATOM 0 H GLY A 21 17.129 -3.682 12.778 1.00 0.00 H new ATOM 0 HA2 GLY A 21 18.182 -2.974 15.152 1.00 0.00 H new ATOM 0 HA3 GLY A 21 17.327 -4.420 15.649 1.00 0.00 H new ATOM 301 N ALA A 22 18.584 -5.769 13.433 1.00 0.00 N ATOM 302 CA ALA A 22 19.632 -6.652 12.844 1.00 0.00 C ATOM 303 C ALA A 22 20.517 -5.831 11.904 1.00 0.00 C ATOM 304 O ALA A 22 21.695 -6.093 11.770 1.00 0.00 O ATOM 305 CB ALA A 22 18.965 -7.784 12.059 1.00 0.00 C ATOM 0 H ALA A 22 17.627 -5.997 13.164 1.00 0.00 H new ATOM 0 HA ALA A 22 20.242 -7.076 13.642 1.00 0.00 H new ATOM 0 HB1 ALA A 22 19.731 -8.429 11.629 1.00 0.00 H new ATOM 0 HB2 ALA A 22 18.333 -8.368 12.728 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.355 -7.362 11.260 1.00 0.00 H new HETATM 311 N NH2 A 23 19.992 -4.837 11.241 1.00 0.00 N TER 314 NH2 A 23