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 -63:sc= 1.25 USER MOD Single : A 10 THR OG1 : rot 74:sc= 0.569 USER MOD Single : A 13 GLN : amide:sc= -0.316 K(o=-0.32,f=-1.7!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 14.781 3.757 -15.513 1.00 0.00 C HETATM 2 O ACE A 1 13.664 3.742 -15.032 1.00 0.00 O HETATM 3 CH3 ACE A 1 15.250 4.925 -16.383 1.00 0.00 C HETATM 0 H1 ACE A 1 16.124 5.391 -15.927 1.00 0.00 H new HETATM 0 H2 ACE A 1 15.511 4.558 -17.375 1.00 0.00 H new HETATM 0 H3 ACE A 1 14.450 5.660 -16.467 1.00 0.00 H new ATOM 7 N GLY A 2 15.627 2.780 -15.311 1.00 0.00 N ATOM 8 CA GLY A 2 15.240 1.606 -14.474 1.00 0.00 C ATOM 9 C GLY A 2 16.207 1.477 -13.297 1.00 0.00 C ATOM 10 O GLY A 2 15.807 1.200 -12.182 1.00 0.00 O ATOM 0 H GLY A 2 16.573 2.745 -15.691 1.00 0.00 H new ATOM 0 HA2 GLY A 2 14.220 1.727 -14.109 1.00 0.00 H new ATOM 0 HA3 GLY A 2 15.258 0.696 -15.074 1.00 0.00 H new ATOM 14 N VAL A 3 17.478 1.674 -13.540 1.00 0.00 N ATOM 15 CA VAL A 3 18.482 1.564 -12.442 1.00 0.00 C ATOM 16 C VAL A 3 18.235 2.670 -11.415 1.00 0.00 C ATOM 17 O VAL A 3 18.430 2.480 -10.228 1.00 0.00 O ATOM 18 CB VAL A 3 19.888 1.706 -13.023 1.00 0.00 C ATOM 19 CG1 VAL A 3 20.925 1.449 -11.927 1.00 0.00 C ATOM 20 CG2 VAL A 3 20.077 0.689 -14.151 1.00 0.00 C ATOM 0 H VAL A 3 17.863 1.907 -14.455 1.00 0.00 H new ATOM 0 HA VAL A 3 18.388 0.593 -11.957 1.00 0.00 H new ATOM 0 HB VAL A 3 20.018 2.715 -13.415 1.00 0.00 H new ATOM 0 HG11 VAL A 3 21.927 1.551 -12.343 1.00 0.00 H new ATOM 0 HG12 VAL A 3 20.791 2.172 -11.123 1.00 0.00 H new ATOM 0 HG13 VAL A 3 20.796 0.441 -11.533 1.00 0.00 H new ATOM 0 HG21 VAL A 3 21.080 0.789 -14.567 1.00 0.00 H new ATOM 0 HG22 VAL A 3 19.946 -0.319 -13.758 1.00 0.00 H new ATOM 0 HG23 VAL A 3 19.340 0.872 -14.933 1.00 0.00 H new ATOM 30 N SER A 4 17.809 3.824 -11.862 1.00 0.00 N ATOM 31 CA SER A 4 17.548 4.950 -10.918 1.00 0.00 C ATOM 32 C SER A 4 16.425 4.560 -9.955 1.00 0.00 C ATOM 33 O SER A 4 16.550 4.700 -8.752 1.00 0.00 O ATOM 34 CB SER A 4 17.133 6.193 -11.707 1.00 0.00 C ATOM 35 OG SER A 4 16.958 7.282 -10.811 1.00 0.00 O ATOM 0 H SER A 4 17.630 4.034 -12.844 1.00 0.00 H new ATOM 0 HA SER A 4 18.454 5.165 -10.352 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.893 6.437 -12.450 1.00 0.00 H new ATOM 0 HB3 SER A 4 16.207 6.001 -12.249 1.00 0.00 H new ATOM 0 HG SER A 4 16.694 8.080 -11.314 1.00 0.00 H new ATOM 41 N GLU A 5 15.328 4.070 -10.477 1.00 0.00 N ATOM 42 CA GLU A 5 14.189 3.666 -9.601 1.00 0.00 C ATOM 43 C GLU A 5 14.633 2.528 -8.680 1.00 0.00 C ATOM 44 O GLU A 5 14.155 2.398 -7.568 1.00 0.00 O ATOM 45 CB GLU A 5 13.020 3.194 -10.469 1.00 0.00 C ATOM 46 CG GLU A 5 12.084 4.371 -10.749 1.00 0.00 C ATOM 47 CD GLU A 5 11.298 4.106 -12.033 1.00 0.00 C ATOM 48 OE1 GLU A 5 11.914 4.075 -13.086 1.00 0.00 O ATOM 49 OE2 GLU A 5 10.093 3.937 -11.944 1.00 0.00 O ATOM 0 H GLU A 5 15.173 3.933 -11.476 1.00 0.00 H new ATOM 0 HA GLU A 5 13.873 4.518 -8.999 1.00 0.00 H new ATOM 0 HB2 GLU A 5 13.393 2.781 -11.406 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.477 2.396 -9.963 1.00 0.00 H new ATOM 0 HG2 GLU A 5 11.398 4.511 -9.913 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.660 5.291 -10.846 1.00 0.00 H new ATOM 56 N LEU A 6 15.547 1.708 -9.134 1.00 0.00 N ATOM 57 CA LEU A 6 16.031 0.577 -8.290 1.00 0.00 C ATOM 58 C LEU A 6 16.731 1.139 -7.049 1.00 0.00 C ATOM 59 O LEU A 6 16.642 0.584 -5.971 1.00 0.00 O ATOM 60 CB LEU A 6 17.016 -0.280 -9.096 1.00 0.00 C ATOM 61 CG LEU A 6 16.755 -1.764 -8.822 1.00 0.00 C ATOM 62 CD1 LEU A 6 17.055 -2.579 -10.081 1.00 0.00 C ATOM 63 CD2 LEU A 6 17.661 -2.238 -7.682 1.00 0.00 C ATOM 0 H LEU A 6 15.979 1.775 -10.056 1.00 0.00 H new ATOM 0 HA LEU A 6 15.187 -0.041 -7.984 1.00 0.00 H new ATOM 0 HB2 LEU A 6 16.907 -0.072 -10.160 1.00 0.00 H new ATOM 0 HB3 LEU A 6 18.041 -0.025 -8.825 1.00 0.00 H new ATOM 0 HG LEU A 6 15.711 -1.902 -8.541 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.869 -3.635 -9.884 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.412 -2.243 -10.894 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.099 -2.441 -10.363 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.476 -3.294 -7.486 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.704 -2.098 -7.964 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.448 -1.659 -6.783 1.00 0.00 H new ATOM 75 N LEU A 7 17.424 2.241 -7.199 1.00 0.00 N ATOM 76 CA LEU A 7 18.131 2.852 -6.035 1.00 0.00 C ATOM 77 C LEU A 7 17.099 3.355 -5.023 1.00 0.00 C ATOM 78 O LEU A 7 17.302 3.278 -3.826 1.00 0.00 O ATOM 79 CB LEU A 7 18.988 4.026 -6.515 1.00 0.00 C ATOM 80 CG LEU A 7 20.204 4.182 -5.598 1.00 0.00 C ATOM 81 CD1 LEU A 7 21.392 4.702 -6.408 1.00 0.00 C ATOM 82 CD2 LEU A 7 19.875 5.176 -4.482 1.00 0.00 C ATOM 0 H LEU A 7 17.530 2.744 -8.080 1.00 0.00 H new ATOM 0 HA LEU A 7 18.771 2.105 -5.565 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.313 3.856 -7.541 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.399 4.943 -6.515 1.00 0.00 H new ATOM 0 HG LEU A 7 20.457 3.215 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 7 22.257 4.813 -5.755 1.00 0.00 H new ATOM 0 HD12 LEU A 7 21.627 3.996 -7.204 1.00 0.00 H new ATOM 0 HD13 LEU A 7 21.140 5.669 -6.844 1.00 0.00 H new ATOM 0 HD21 LEU A 7 20.740 5.288 -3.828 1.00 0.00 H new ATOM 0 HD22 LEU A 7 19.622 6.142 -4.918 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.028 4.806 -3.904 1.00 0.00 H new ATOM 94 N ILE A 8 15.992 3.868 -5.500 1.00 0.00 N ATOM 95 CA ILE A 8 14.938 4.381 -4.575 1.00 0.00 C ATOM 96 C ILE A 8 14.381 3.217 -3.749 1.00 0.00 C ATOM 97 O ILE A 8 14.136 3.350 -2.564 1.00 0.00 O ATOM 98 CB ILE A 8 13.809 5.023 -5.390 1.00 0.00 C ATOM 99 CG1 ILE A 8 14.380 6.119 -6.307 1.00 0.00 C ATOM 100 CG2 ILE A 8 12.770 5.634 -4.446 1.00 0.00 C ATOM 101 CD1 ILE A 8 15.094 7.197 -5.479 1.00 0.00 C ATOM 0 H ILE A 8 15.774 3.953 -6.493 1.00 0.00 H new ATOM 0 HA ILE A 8 15.368 5.128 -3.907 1.00 0.00 H new ATOM 0 HB ILE A 8 13.334 4.256 -6.002 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.078 5.678 -7.019 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.576 6.571 -6.887 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.970 6.089 -5.031 1.00 0.00 H new ATOM 0 HG22 ILE A 8 12.355 4.854 -3.808 1.00 0.00 H new ATOM 0 HG23 ILE A 8 13.244 6.395 -3.826 1.00 0.00 H new ATOM 0 HD11 ILE A 8 15.491 7.963 -6.145 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.387 7.650 -4.785 1.00 0.00 H new ATOM 0 HD13 ILE A 8 15.912 6.743 -4.919 1.00 0.00 H new ATOM 113 N SER A 9 14.185 2.078 -4.366 1.00 0.00 N ATOM 114 CA SER A 9 13.649 0.901 -3.621 1.00 0.00 C ATOM 115 C SER A 9 14.675 0.455 -2.577 1.00 0.00 C ATOM 116 O SER A 9 14.324 -0.025 -1.515 1.00 0.00 O ATOM 117 CB SER A 9 13.384 -0.245 -4.599 1.00 0.00 C ATOM 118 OG SER A 9 14.622 -0.804 -5.016 1.00 0.00 O ATOM 0 H SER A 9 14.374 1.914 -5.355 1.00 0.00 H new ATOM 0 HA SER A 9 12.718 1.175 -3.125 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.769 -1.009 -4.123 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.828 0.120 -5.462 1.00 0.00 H new ATOM 0 HG SER A 9 15.137 -0.130 -5.506 1.00 0.00 H new ATOM 124 N THR A 10 15.938 0.617 -2.873 1.00 0.00 N ATOM 125 CA THR A 10 16.999 0.212 -1.905 1.00 0.00 C ATOM 126 C THR A 10 17.060 1.217 -0.750 1.00 0.00 C ATOM 127 O THR A 10 17.515 0.897 0.331 1.00 0.00 O ATOM 128 CB THR A 10 18.352 0.175 -2.619 1.00 0.00 C ATOM 129 OG1 THR A 10 18.242 -0.609 -3.799 1.00 0.00 O ATOM 130 CG2 THR A 10 19.403 -0.437 -1.694 1.00 0.00 C ATOM 0 H THR A 10 16.281 1.014 -3.748 1.00 0.00 H new ATOM 0 HA THR A 10 16.766 -0.777 -1.509 1.00 0.00 H new ATOM 0 HB THR A 10 18.651 1.189 -2.883 1.00 0.00 H new ATOM 0 HG1 THR A 10 17.748 -0.107 -4.481 1.00 0.00 H new ATOM 0 HG21 THR A 10 20.366 -0.463 -2.204 1.00 0.00 H new ATOM 0 HG22 THR A 10 19.487 0.166 -0.790 1.00 0.00 H new ATOM 0 HG23 THR A 10 19.107 -1.451 -1.427 1.00 0.00 H new ATOM 138 N ALA A 11 16.611 2.430 -0.971 1.00 0.00 N ATOM 139 CA ALA A 11 16.645 3.455 0.114 1.00 0.00 C ATOM 140 C ALA A 11 15.598 3.113 1.177 1.00 0.00 C ATOM 141 O ALA A 11 15.858 3.194 2.364 1.00 0.00 O ATOM 142 CB ALA A 11 16.338 4.834 -0.477 1.00 0.00 C ATOM 0 H ALA A 11 16.223 2.752 -1.857 1.00 0.00 H new ATOM 0 HA ALA A 11 17.635 3.465 0.570 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.363 5.583 0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.084 5.080 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.349 4.822 -0.934 1.00 0.00 H new ATOM 148 N VAL A 12 14.416 2.734 0.760 1.00 0.00 N ATOM 149 CA VAL A 12 13.342 2.386 1.739 1.00 0.00 C ATOM 150 C VAL A 12 13.678 1.059 2.423 1.00 0.00 C ATOM 151 O VAL A 12 13.350 0.846 3.576 1.00 0.00 O ATOM 152 CB VAL A 12 12.007 2.260 1.004 1.00 0.00 C ATOM 153 CG1 VAL A 12 10.879 2.060 2.018 1.00 0.00 C ATOM 154 CG2 VAL A 12 11.744 3.535 0.198 1.00 0.00 C ATOM 0 H VAL A 12 14.148 2.650 -0.221 1.00 0.00 H new ATOM 0 HA VAL A 12 13.271 3.170 2.493 1.00 0.00 H new ATOM 0 HB VAL A 12 12.046 1.404 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 12 9.929 1.970 1.492 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.063 1.152 2.592 1.00 0.00 H new ATOM 0 HG13 VAL A 12 10.841 2.915 2.693 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.792 3.445 -0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.707 4.391 0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.545 3.679 -0.527 1.00 0.00 H new ATOM 164 N GLN A 13 14.326 0.166 1.720 1.00 0.00 N ATOM 165 CA GLN A 13 14.687 -1.151 2.322 1.00 0.00 C ATOM 166 C GLN A 13 15.873 -0.976 3.278 1.00 0.00 C ATOM 167 O GLN A 13 16.049 -1.745 4.204 1.00 0.00 O ATOM 168 CB GLN A 13 15.066 -2.133 1.212 1.00 0.00 C ATOM 169 CG GLN A 13 13.795 -2.681 0.561 1.00 0.00 C ATOM 170 CD GLN A 13 14.042 -4.115 0.086 1.00 0.00 C ATOM 171 OE1 GLN A 13 14.764 -4.861 0.717 1.00 0.00 O ATOM 172 NE2 GLN A 13 13.470 -4.533 -1.009 1.00 0.00 N ATOM 0 H GLN A 13 14.621 0.293 0.752 1.00 0.00 H new ATOM 0 HA GLN A 13 13.833 -1.540 2.876 1.00 0.00 H new ATOM 0 HB2 GLN A 13 15.684 -1.634 0.465 1.00 0.00 H new ATOM 0 HB3 GLN A 13 15.659 -2.951 1.622 1.00 0.00 H new ATOM 0 HG2 GLN A 13 12.970 -2.660 1.274 1.00 0.00 H new ATOM 0 HG3 GLN A 13 13.505 -2.053 -0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 13 12.864 -3.907 -1.539 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.629 -5.486 -1.336 1.00 0.00 H new ATOM 181 N GLY A 14 16.684 0.030 3.060 1.00 0.00 N ATOM 182 CA GLY A 14 17.857 0.260 3.952 1.00 0.00 C ATOM 183 C GLY A 14 17.381 0.872 5.270 1.00 0.00 C ATOM 184 O GLY A 14 17.813 0.479 6.337 1.00 0.00 O ATOM 0 H GLY A 14 16.582 0.702 2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.374 -0.681 4.141 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.572 0.925 3.467 1.00 0.00 H new ATOM 188 N ILE A 15 16.490 1.829 5.201 1.00 0.00 N ATOM 189 CA ILE A 15 15.975 2.471 6.446 1.00 0.00 C ATOM 190 C ILE A 15 15.241 1.422 7.288 1.00 0.00 C ATOM 191 O ILE A 15 15.221 1.492 8.503 1.00 0.00 O ATOM 192 CB ILE A 15 15.025 3.620 6.070 1.00 0.00 C ATOM 193 CG1 ILE A 15 14.494 4.295 7.341 1.00 0.00 C ATOM 194 CG2 ILE A 15 13.850 3.083 5.248 1.00 0.00 C ATOM 195 CD1 ILE A 15 14.345 5.798 7.101 1.00 0.00 C ATOM 0 H ILE A 15 16.097 2.193 4.333 1.00 0.00 H new ATOM 0 HA ILE A 15 16.803 2.876 7.029 1.00 0.00 H new ATOM 0 HB ILE A 15 15.575 4.350 5.475 1.00 0.00 H new ATOM 0 HG12 ILE A 15 13.532 3.864 7.619 1.00 0.00 H new ATOM 0 HG13 ILE A 15 15.176 4.115 8.172 1.00 0.00 H new ATOM 0 HG21 ILE A 15 13.183 3.905 4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 15 14.226 2.617 4.337 1.00 0.00 H new ATOM 0 HG23 ILE A 15 13.303 2.344 5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 15 13.968 6.275 8.005 1.00 0.00 H new ATOM 0 HD12 ILE A 15 15.315 6.223 6.844 1.00 0.00 H new ATOM 0 HD13 ILE A 15 13.646 5.968 6.282 1.00 0.00 H new ATOM 207 N LEU A 16 14.644 0.448 6.648 1.00 0.00 N ATOM 208 CA LEU A 16 13.915 -0.614 7.401 1.00 0.00 C ATOM 209 C LEU A 16 14.928 -1.580 8.022 1.00 0.00 C ATOM 210 O LEU A 16 14.685 -2.162 9.063 1.00 0.00 O ATOM 211 CB LEU A 16 12.995 -1.382 6.447 1.00 0.00 C ATOM 212 CG LEU A 16 11.586 -0.784 6.501 1.00 0.00 C ATOM 213 CD1 LEU A 16 10.785 -1.261 5.285 1.00 0.00 C ATOM 214 CD2 LEU A 16 10.880 -1.230 7.791 1.00 0.00 C ATOM 0 H LEU A 16 14.631 0.344 5.633 1.00 0.00 H new ATOM 0 HA LEU A 16 13.316 -0.156 8.188 1.00 0.00 H new ATOM 0 HB2 LEU A 16 13.384 -1.331 5.430 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.965 -2.436 6.724 1.00 0.00 H new ATOM 0 HG LEU A 16 11.654 0.304 6.489 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.782 -0.837 5.321 1.00 0.00 H new ATOM 0 HD12 LEU A 16 11.283 -0.937 4.371 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.720 -2.349 5.296 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.878 -0.802 7.824 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.811 -2.318 7.810 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.450 -0.887 8.655 1.00 0.00 H new ATOM 226 N PHE A 17 16.065 -1.752 7.390 1.00 0.00 N ATOM 227 CA PHE A 17 17.101 -2.678 7.939 1.00 0.00 C ATOM 228 C PHE A 17 17.572 -2.164 9.302 1.00 0.00 C ATOM 229 O PHE A 17 17.831 -2.931 10.209 1.00 0.00 O ATOM 230 CB PHE A 17 18.290 -2.744 6.976 1.00 0.00 C ATOM 231 CG PHE A 17 18.852 -4.147 6.956 1.00 0.00 C ATOM 232 CD1 PHE A 17 18.028 -5.223 6.604 1.00 0.00 C ATOM 233 CD2 PHE A 17 20.193 -4.371 7.289 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.545 -6.523 6.585 1.00 0.00 C ATOM 235 CE2 PHE A 17 20.710 -5.672 7.270 1.00 0.00 C ATOM 236 CZ PHE A 17 19.886 -6.748 6.918 1.00 0.00 C ATOM 0 H PHE A 17 16.318 -1.290 6.517 1.00 0.00 H new ATOM 0 HA PHE A 17 16.674 -3.674 8.055 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.975 -2.454 5.974 1.00 0.00 H new ATOM 0 HB3 PHE A 17 19.060 -2.038 7.285 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.993 -5.049 6.347 1.00 0.00 H new ATOM 0 HD2 PHE A 17 20.828 -3.541 7.560 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.909 -7.353 6.313 1.00 0.00 H new ATOM 0 HE2 PHE A 17 21.745 -5.846 7.527 1.00 0.00 H new ATOM 0 HZ PHE A 17 20.285 -7.751 6.903 1.00 0.00 H new ATOM 246 N ALA A 18 17.679 -0.867 9.449 1.00 0.00 N ATOM 247 CA ALA A 18 18.129 -0.289 10.750 1.00 0.00 C ATOM 248 C ALA A 18 16.931 -0.154 11.695 1.00 0.00 C ATOM 249 O ALA A 18 17.081 -0.172 12.902 1.00 0.00 O ATOM 250 CB ALA A 18 18.745 1.089 10.511 1.00 0.00 C ATOM 0 H ALA A 18 17.473 -0.183 8.721 1.00 0.00 H new ATOM 0 HA ALA A 18 18.872 -0.948 11.199 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.073 1.511 11.461 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.600 0.994 9.841 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.002 1.746 10.060 1.00 0.00 H new ATOM 256 N LEU A 19 15.744 -0.016 11.155 1.00 0.00 N ATOM 257 CA LEU A 19 14.530 0.123 12.014 1.00 0.00 C ATOM 258 C LEU A 19 14.394 -1.105 12.922 1.00 0.00 C ATOM 259 O LEU A 19 14.430 -0.998 14.133 1.00 0.00 O ATOM 260 CB LEU A 19 13.287 0.243 11.113 1.00 0.00 C ATOM 261 CG LEU A 19 12.422 1.439 11.540 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.926 1.238 12.975 1.00 0.00 C ATOM 263 CD2 LEU A 19 13.242 2.732 11.455 1.00 0.00 C ATOM 0 H LEU A 19 15.565 0.006 10.151 1.00 0.00 H new ATOM 0 HA LEU A 19 14.621 1.015 12.635 1.00 0.00 H new ATOM 0 HB2 LEU A 19 13.595 0.362 10.074 1.00 0.00 H new ATOM 0 HB3 LEU A 19 12.701 -0.674 11.169 1.00 0.00 H new ATOM 0 HG LEU A 19 11.565 1.513 10.871 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.314 2.090 13.271 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.331 0.326 13.030 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.780 1.155 13.647 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.623 3.576 11.759 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.106 2.659 12.116 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.581 2.881 10.430 1.00 0.00 H new ATOM 275 N LEU A 20 14.243 -2.268 12.341 1.00 0.00 N ATOM 276 CA LEU A 20 14.107 -3.508 13.158 1.00 0.00 C ATOM 277 C LEU A 20 15.418 -3.769 13.905 1.00 0.00 C ATOM 278 O LEU A 20 15.420 -4.079 15.081 1.00 0.00 O ATOM 279 CB LEU A 20 13.797 -4.692 12.238 1.00 0.00 C ATOM 280 CG LEU A 20 12.288 -4.937 12.209 1.00 0.00 C ATOM 281 CD1 LEU A 20 11.629 -3.957 11.236 1.00 0.00 C ATOM 282 CD2 LEU A 20 12.012 -6.371 11.751 1.00 0.00 C ATOM 0 H LEU A 20 14.208 -2.411 11.332 1.00 0.00 H new ATOM 0 HA LEU A 20 13.297 -3.386 13.877 1.00 0.00 H new ATOM 0 HB2 LEU A 20 14.162 -4.489 11.231 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.314 -5.585 12.590 1.00 0.00 H new ATOM 0 HG LEU A 20 11.878 -4.788 13.208 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.553 -4.132 11.216 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.824 -2.935 11.561 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.039 -4.105 10.237 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.936 -6.546 11.730 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.423 -6.519 10.752 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.480 -7.071 12.444 1.00 0.00 H new ATOM 294 N GLY A 21 16.531 -3.644 13.227 1.00 0.00 N ATOM 295 CA GLY A 21 17.848 -3.881 13.887 1.00 0.00 C ATOM 296 C GLY A 21 18.382 -5.257 13.486 1.00 0.00 C ATOM 297 O GLY A 21 19.576 -5.464 13.388 1.00 0.00 O ATOM 0 H GLY A 21 16.583 -3.387 12.241 1.00 0.00 H new ATOM 0 HA2 GLY A 21 18.557 -3.106 13.596 1.00 0.00 H new ATOM 0 HA3 GLY A 21 17.739 -3.823 14.970 1.00 0.00 H new ATOM 301 N ALA A 22 17.502 -6.199 13.254 1.00 0.00 N ATOM 302 CA ALA A 22 17.946 -7.567 12.860 1.00 0.00 C ATOM 303 C ALA A 22 18.622 -7.510 11.488 1.00 0.00 C ATOM 304 O ALA A 22 19.827 -7.616 11.383 1.00 0.00 O ATOM 305 CB ALA A 22 16.733 -8.496 12.793 1.00 0.00 C ATOM 0 H ALA A 22 16.492 -6.077 13.321 1.00 0.00 H new ATOM 0 HA ALA A 22 18.654 -7.946 13.597 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.056 -9.496 12.505 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.252 -8.537 13.770 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.025 -8.117 12.056 1.00 0.00 H new HETATM 311 N NH2 A 23 17.888 -7.346 10.421 1.00 0.00 N TER 314 NH2 A 23