USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 17 HIS : no HE2:sc= 0.00356 K(o=0.056,f=-0.9) USER MOD Set 1.2: A 21 THR OG1 : rot 79:sc= 0.0522 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0222 K(o=-0.022,f=-1.5!) USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= 1.25 (180deg=1.02) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 68:sc= 0.976 USER MOD Single : A 26 ASN : amide:sc= -0.0309 K(o=-0.031,f=-0.54) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.967 USER MOD Single : A 29 SER OG : rot -0:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 4 15.760 17.911 20.977 1.00 0.00 N ATOM 37 CA LEU A 4 16.671 18.115 22.121 1.00 0.00 C ATOM 38 C LEU A 4 17.879 17.163 22.102 1.00 0.00 C ATOM 39 O LEU A 4 19.003 17.614 22.331 1.00 0.00 O ATOM 40 CB LEU A 4 15.892 18.086 23.446 1.00 0.00 C ATOM 41 CG LEU A 4 15.027 19.344 23.673 1.00 0.00 C ATOM 42 CD1 LEU A 4 14.094 19.142 24.866 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.874 20.593 23.953 1.00 0.00 C ATOM 0 HA LEU A 4 17.105 19.110 22.025 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.251 17.205 23.463 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.596 17.984 24.272 1.00 0.00 H new ATOM 0 HG LEU A 4 14.462 19.494 22.753 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.491 20.038 25.012 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.439 18.291 24.676 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.685 18.952 25.762 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.219 21.450 24.106 1.00 0.00 H new ATOM 0 HD22 LEU A 4 16.475 20.432 24.848 1.00 0.00 H new ATOM 0 HD23 LEU A 4 16.531 20.785 23.105 1.00 0.00 H new ATOM 55 N SER A 5 17.684 15.884 21.771 1.00 0.00 N ATOM 56 CA SER A 5 18.780 14.906 21.665 1.00 0.00 C ATOM 57 C SER A 5 19.776 15.316 20.560 1.00 0.00 C ATOM 58 O SER A 5 20.985 15.322 20.815 1.00 0.00 O ATOM 59 CB SER A 5 18.237 13.496 21.409 1.00 0.00 C ATOM 60 OG SER A 5 17.176 13.197 22.301 1.00 0.00 O ATOM 0 H SER A 5 16.764 15.493 21.568 1.00 0.00 H new ATOM 0 HA SER A 5 19.311 14.895 22.617 1.00 0.00 H new ATOM 0 HB2 SER A 5 17.886 13.417 20.380 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.037 12.766 21.530 1.00 0.00 H new ATOM 0 HG SER A 5 16.842 12.294 22.121 1.00 0.00 H new ATOM 66 N THR A 6 19.300 15.696 19.369 1.00 0.00 N ATOM 67 CA THR A 6 20.202 16.154 18.307 1.00 0.00 C ATOM 68 C THR A 6 20.828 17.505 18.686 1.00 0.00 C ATOM 69 O THR A 6 21.861 17.874 18.139 1.00 0.00 O ATOM 70 CB THR A 6 19.575 16.196 16.896 1.00 0.00 C ATOM 71 OG1 THR A 6 18.439 17.035 16.812 1.00 0.00 O ATOM 72 CG2 THR A 6 19.178 14.793 16.444 1.00 0.00 C ATOM 0 H THR A 6 18.311 15.696 19.119 1.00 0.00 H new ATOM 0 HA THR A 6 20.983 15.397 18.234 1.00 0.00 H new ATOM 0 HB THR A 6 20.344 16.609 16.243 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.089 17.021 15.897 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.738 14.842 15.448 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.061 14.155 16.419 1.00 0.00 H new ATOM 0 HG23 THR A 6 18.450 14.378 17.142 1.00 0.00 H new ATOM 80 N CYS A 7 20.234 18.266 19.614 1.00 0.00 N ATOM 81 CA CYS A 7 20.768 19.550 20.080 1.00 0.00 C ATOM 82 C CYS A 7 21.960 19.261 20.974 1.00 0.00 C ATOM 83 O CYS A 7 22.972 19.931 20.882 1.00 0.00 O ATOM 84 CB CYS A 7 19.696 20.397 20.755 1.00 0.00 C ATOM 85 SG CYS A 7 19.665 22.090 20.114 1.00 0.00 S ATOM 0 H CYS A 7 19.359 18.003 20.067 1.00 0.00 H new ATOM 0 HA CYS A 7 21.102 20.153 19.236 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.721 19.935 20.604 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.875 20.420 21.830 1.00 0.00 H new ATOM 0 HG CYS A 7 18.735 22.766 20.720 1.00 0.00 H new ATOM 90 N VAL A 8 21.856 18.260 21.845 1.00 0.00 N ATOM 91 CA VAL A 8 22.953 17.824 22.742 1.00 0.00 C ATOM 92 C VAL A 8 24.125 17.350 21.849 1.00 0.00 C ATOM 93 O VAL A 8 25.267 17.758 22.066 1.00 0.00 O ATOM 94 CB VAL A 8 22.475 16.691 23.687 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.605 15.878 24.336 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.622 17.291 24.815 1.00 0.00 C ATOM 0 H VAL A 8 21.002 17.714 21.958 1.00 0.00 H new ATOM 0 HA VAL A 8 23.276 18.648 23.378 1.00 0.00 H new ATOM 0 HB VAL A 8 21.910 16.007 23.054 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.177 15.109 24.979 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.207 15.407 23.559 1.00 0.00 H new ATOM 0 HG13 VAL A 8 24.234 16.540 24.931 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.286 16.495 25.480 1.00 0.00 H new ATOM 0 HG22 VAL A 8 22.218 18.008 25.380 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.756 17.796 24.387 1.00 0.00 H new ATOM 106 N LEU A 9 23.809 16.564 20.805 1.00 0.00 N ATOM 107 CA LEU A 9 24.761 16.055 19.807 1.00 0.00 C ATOM 108 C LEU A 9 25.428 17.229 19.056 1.00 0.00 C ATOM 109 O LEU A 9 26.653 17.284 18.950 1.00 0.00 O ATOM 110 CB LEU A 9 23.972 15.132 18.876 1.00 0.00 C ATOM 111 CG LEU A 9 24.804 14.351 17.846 1.00 0.00 C ATOM 112 CD1 LEU A 9 25.692 13.301 18.514 1.00 0.00 C ATOM 113 CD2 LEU A 9 23.849 13.635 16.892 1.00 0.00 C ATOM 0 H LEU A 9 22.853 16.257 20.629 1.00 0.00 H new ATOM 0 HA LEU A 9 25.574 15.496 20.269 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.420 14.417 19.486 1.00 0.00 H new ATOM 0 HB3 LEU A 9 23.235 15.731 18.341 1.00 0.00 H new ATOM 0 HG LEU A 9 25.444 15.058 17.319 1.00 0.00 H new ATOM 0 HD11 LEU A 9 26.264 12.771 17.753 1.00 0.00 H new ATOM 0 HD12 LEU A 9 26.377 13.791 19.207 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.069 12.592 19.060 1.00 0.00 H new ATOM 0 HD21 LEU A 9 24.424 13.075 16.154 1.00 0.00 H new ATOM 0 HD22 LEU A 9 23.217 12.949 17.456 1.00 0.00 H new ATOM 0 HD23 LEU A 9 23.224 14.369 16.384 1.00 0.00 H new ATOM 125 N GLY A 10 24.636 18.216 18.603 1.00 0.00 N ATOM 126 CA GLY A 10 25.112 19.431 17.918 1.00 0.00 C ATOM 127 C GLY A 10 26.028 20.268 18.813 1.00 0.00 C ATOM 128 O GLY A 10 27.074 20.715 18.351 1.00 0.00 O ATOM 0 H GLY A 10 23.621 18.191 18.706 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.648 19.150 17.011 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.257 20.033 17.610 1.00 0.00 H new ATOM 132 N LYS A 11 25.660 20.468 20.092 1.00 0.00 N ATOM 133 CA LYS A 11 26.472 21.193 21.081 1.00 0.00 C ATOM 134 C LYS A 11 27.830 20.505 21.272 1.00 0.00 C ATOM 135 O LYS A 11 28.846 21.203 21.373 1.00 0.00 O ATOM 136 CB LYS A 11 25.706 21.373 22.398 1.00 0.00 C ATOM 137 CG LYS A 11 24.602 22.434 22.279 1.00 0.00 C ATOM 138 CD LYS A 11 23.750 22.524 23.557 1.00 0.00 C ATOM 139 CE LYS A 11 22.592 23.522 23.387 1.00 0.00 C ATOM 140 NZ LYS A 11 21.821 23.690 24.650 1.00 0.00 N ATOM 0 H LYS A 11 24.777 20.125 20.471 1.00 0.00 H new ATOM 0 HA LYS A 11 26.674 22.195 20.703 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.264 20.421 22.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.402 21.660 23.186 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.053 23.405 22.075 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.960 22.196 21.431 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.351 21.539 23.801 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.377 22.830 24.394 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.987 24.487 23.070 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.926 23.175 22.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.049 24.370 24.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.424 22.773 24.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.452 24.045 25.397 1.00 0.00 H new ATOM 154 N LEU A 12 27.876 19.155 21.270 1.00 0.00 N ATOM 155 CA LEU A 12 29.140 18.417 21.374 1.00 0.00 C ATOM 156 C LEU A 12 30.004 18.714 20.129 1.00 0.00 C ATOM 157 O LEU A 12 31.182 19.036 20.291 1.00 0.00 O ATOM 158 CB LEU A 12 28.885 16.913 21.535 1.00 0.00 C ATOM 159 CG LEU A 12 28.445 16.512 22.955 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.787 15.128 22.947 1.00 0.00 C ATOM 161 CD2 LEU A 12 29.636 16.458 23.913 1.00 0.00 C ATOM 0 H LEU A 12 27.050 18.561 21.197 1.00 0.00 H new ATOM 0 HA LEU A 12 29.679 18.745 22.263 1.00 0.00 H new ATOM 0 HB2 LEU A 12 28.117 16.605 20.825 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.794 16.369 21.278 1.00 0.00 H new ATOM 0 HG LEU A 12 27.736 17.269 23.291 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.483 14.864 23.960 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.911 15.145 22.299 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.498 14.389 22.577 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.291 16.172 24.907 1.00 0.00 H new ATOM 0 HD22 LEU A 12 30.358 15.725 23.555 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.109 17.439 23.961 1.00 0.00 H new ATOM 173 N SER A 13 29.416 18.724 18.916 1.00 0.00 N ATOM 174 CA SER A 13 30.146 19.057 17.667 1.00 0.00 C ATOM 175 C SER A 13 30.642 20.515 17.678 1.00 0.00 C ATOM 176 O SER A 13 31.765 20.774 17.248 1.00 0.00 O ATOM 177 CB SER A 13 29.282 18.795 16.437 1.00 0.00 C ATOM 178 OG SER A 13 29.056 17.395 16.321 1.00 0.00 O ATOM 0 H SER A 13 28.431 18.504 18.770 1.00 0.00 H new ATOM 0 HA SER A 13 31.018 18.405 17.617 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.333 19.324 16.524 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.777 19.172 15.542 1.00 0.00 H new ATOM 0 HG SER A 13 28.500 17.218 15.534 1.00 0.00 H new ATOM 184 N GLN A 14 29.860 21.446 18.244 1.00 0.00 N ATOM 185 CA GLN A 14 30.210 22.869 18.378 1.00 0.00 C ATOM 186 C GLN A 14 31.455 23.004 19.282 1.00 0.00 C ATOM 187 O GLN A 14 32.450 23.621 18.889 1.00 0.00 O ATOM 188 CB GLN A 14 28.988 23.624 18.935 1.00 0.00 C ATOM 189 CG GLN A 14 29.192 25.127 19.179 1.00 0.00 C ATOM 190 CD GLN A 14 29.212 25.960 17.899 1.00 0.00 C ATOM 191 OE1 GLN A 14 29.999 25.753 16.995 1.00 0.00 O ATOM 192 NE2 GLN A 14 28.364 26.962 17.782 1.00 0.00 N ATOM 0 H GLN A 14 28.943 21.225 18.631 1.00 0.00 H new ATOM 0 HA GLN A 14 30.464 23.308 17.413 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.157 23.496 18.241 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.693 23.158 19.875 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.395 25.492 19.827 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.131 25.275 19.713 1.00 0.00 H new ATOM 0 HE21 GLN A 14 27.695 27.154 18.528 1.00 0.00 H new ATOM 0 HE22 GLN A 14 28.376 27.546 16.946 1.00 0.00 H new ATOM 201 N GLU A 15 31.434 22.413 20.488 1.00 0.00 N ATOM 202 CA GLU A 15 32.600 22.445 21.386 1.00 0.00 C ATOM 203 C GLU A 15 33.790 21.696 20.767 1.00 0.00 C ATOM 204 O GLU A 15 34.920 22.151 20.911 1.00 0.00 O ATOM 205 CB GLU A 15 32.255 21.914 22.781 1.00 0.00 C ATOM 206 CG GLU A 15 31.218 22.757 23.556 1.00 0.00 C ATOM 207 CD GLU A 15 31.615 24.228 23.771 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.728 24.507 24.267 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.797 25.128 23.468 1.00 0.00 O ATOM 0 H GLU A 15 30.629 21.911 20.862 1.00 0.00 H new ATOM 0 HA GLU A 15 32.895 23.487 21.511 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.876 20.897 22.684 1.00 0.00 H new ATOM 0 HB3 GLU A 15 33.170 21.858 23.370 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.270 22.726 23.019 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.048 22.295 24.529 1.00 0.00 H new ATOM 216 N LEU A 16 33.573 20.608 20.002 1.00 0.00 N ATOM 217 CA LEU A 16 34.655 19.867 19.338 1.00 0.00 C ATOM 218 C LEU A 16 35.319 20.769 18.290 1.00 0.00 C ATOM 219 O LEU A 16 36.547 20.788 18.195 1.00 0.00 O ATOM 220 CB LEU A 16 34.115 18.574 18.691 1.00 0.00 C ATOM 221 CG LEU A 16 33.929 17.406 19.679 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.039 16.321 19.065 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.270 16.757 20.040 1.00 0.00 C ATOM 0 H LEU A 16 32.645 20.222 19.830 1.00 0.00 H new ATOM 0 HA LEU A 16 35.399 19.577 20.080 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.158 18.790 18.217 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.799 18.263 17.902 1.00 0.00 H new ATOM 0 HG LEU A 16 33.468 17.821 20.575 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.918 15.504 19.776 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.062 16.743 18.828 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.502 15.943 18.154 1.00 0.00 H new ATOM 0 HD21 LEU A 16 35.101 15.937 20.738 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.743 16.372 19.136 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.921 17.499 20.502 1.00 0.00 H new ATOM 235 N HIS A 17 34.540 21.574 17.554 1.00 0.00 N ATOM 236 CA HIS A 17 35.077 22.517 16.579 1.00 0.00 C ATOM 237 C HIS A 17 35.925 23.572 17.287 1.00 0.00 C ATOM 238 O HIS A 17 37.012 23.908 16.808 1.00 0.00 O ATOM 239 CB HIS A 17 33.920 23.141 15.781 1.00 0.00 C ATOM 240 CG HIS A 17 34.351 23.851 14.516 1.00 0.00 C ATOM 241 ND1 HIS A 17 35.438 24.690 14.355 1.00 0.00 N ATOM 242 CD2 HIS A 17 33.703 23.777 13.312 1.00 0.00 C ATOM 243 CE1 HIS A 17 35.428 25.124 13.082 1.00 0.00 C ATOM 244 NE2 HIS A 17 34.391 24.594 12.413 1.00 0.00 N ATOM 0 H HIS A 17 33.522 21.585 17.622 1.00 0.00 H new ATOM 0 HA HIS A 17 35.727 21.999 15.874 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.209 22.357 15.520 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.393 23.849 16.420 1.00 0.00 H new ATOM 0 HD1 HIS A 17 36.122 24.935 15.071 1.00 0.00 H new ATOM 0 HD2 HIS A 17 32.820 23.193 13.097 1.00 0.00 H new ATOM 0 HE1 HIS A 17 36.152 25.803 12.657 1.00 0.00 H new ATOM 252 N LYS A 18 35.466 24.095 18.445 1.00 0.00 N ATOM 253 CA LYS A 18 36.219 25.060 19.255 1.00 0.00 C ATOM 254 C LYS A 18 37.539 24.429 19.717 1.00 0.00 C ATOM 255 O LYS A 18 38.593 25.044 19.563 1.00 0.00 O ATOM 256 CB LYS A 18 35.444 25.511 20.504 1.00 0.00 C ATOM 257 CG LYS A 18 34.222 26.420 20.294 1.00 0.00 C ATOM 258 CD LYS A 18 33.626 26.681 21.687 1.00 0.00 C ATOM 259 CE LYS A 18 32.372 27.555 21.718 1.00 0.00 C ATOM 260 NZ LYS A 18 31.849 27.606 23.105 1.00 0.00 N ATOM 0 H LYS A 18 34.557 23.854 18.841 1.00 0.00 H new ATOM 0 HA LYS A 18 36.395 25.931 18.624 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.111 24.618 21.034 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.140 26.031 21.162 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.512 27.355 19.815 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.490 25.942 19.643 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.389 25.721 22.146 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.390 27.151 22.307 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.606 28.560 21.367 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.615 27.151 21.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.327 28.494 23.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 31.212 26.800 23.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 32.642 27.560 23.777 1.00 0.00 H new ATOM 274 N LEU A 19 37.483 23.204 20.265 1.00 0.00 N ATOM 275 CA LEU A 19 38.636 22.419 20.723 1.00 0.00 C ATOM 276 C LEU A 19 39.678 22.266 19.605 1.00 0.00 C ATOM 277 O LEU A 19 40.840 22.571 19.843 1.00 0.00 O ATOM 278 CB LEU A 19 38.173 21.048 21.265 1.00 0.00 C ATOM 279 CG LEU A 19 37.494 21.094 22.647 1.00 0.00 C ATOM 280 CD1 LEU A 19 36.774 19.772 22.920 1.00 0.00 C ATOM 281 CD2 LEU A 19 38.515 21.306 23.771 1.00 0.00 C ATOM 0 H LEU A 19 36.598 22.717 20.406 1.00 0.00 H new ATOM 0 HA LEU A 19 39.118 22.955 21.540 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.479 20.606 20.550 1.00 0.00 H new ATOM 0 HB3 LEU A 19 39.037 20.386 21.322 1.00 0.00 H new ATOM 0 HG LEU A 19 36.792 21.928 22.631 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.297 19.813 23.899 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.017 19.605 22.154 1.00 0.00 H new ATOM 0 HD13 LEU A 19 37.495 18.955 22.902 1.00 0.00 H new ATOM 0 HD21 LEU A 19 37.999 21.333 24.731 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.234 20.487 23.769 1.00 0.00 H new ATOM 0 HD23 LEU A 19 39.039 22.249 23.614 1.00 0.00 H new ATOM 293 N GLN A 20 39.279 21.874 18.387 1.00 0.00 N ATOM 294 CA GLN A 20 40.197 21.744 17.247 1.00 0.00 C ATOM 295 C GLN A 20 40.851 23.094 16.895 1.00 0.00 C ATOM 296 O GLN A 20 42.070 23.172 16.747 1.00 0.00 O ATOM 297 CB GLN A 20 39.489 21.115 16.045 1.00 0.00 C ATOM 298 CG GLN A 20 39.186 19.633 16.293 1.00 0.00 C ATOM 299 CD GLN A 20 38.580 18.936 15.082 1.00 0.00 C ATOM 300 OE1 GLN A 20 37.657 19.401 14.433 1.00 0.00 O ATOM 301 NE2 GLN A 20 39.051 17.761 14.737 1.00 0.00 N ATOM 0 H GLN A 20 38.312 21.638 18.165 1.00 0.00 H new ATOM 0 HA GLN A 20 41.004 21.070 17.537 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.561 21.650 15.846 1.00 0.00 H new ATOM 0 HB3 GLN A 20 40.113 21.218 15.157 1.00 0.00 H new ATOM 0 HG2 GLN A 20 40.107 19.122 16.575 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.501 19.545 17.136 1.00 0.00 H new ATOM 0 HE21 GLN A 20 39.822 17.347 15.261 1.00 0.00 H new ATOM 0 HE22 GLN A 20 38.646 17.262 13.945 1.00 0.00 H new ATOM 310 N THR A 21 40.093 24.192 16.863 1.00 0.00 N ATOM 311 CA THR A 21 40.628 25.544 16.610 1.00 0.00 C ATOM 312 C THR A 21 41.619 25.953 17.717 1.00 0.00 C ATOM 313 O THR A 21 42.704 26.476 17.440 1.00 0.00 O ATOM 314 CB THR A 21 39.482 26.583 16.485 1.00 0.00 C ATOM 315 OG1 THR A 21 38.678 26.256 15.370 1.00 0.00 O ATOM 316 CG2 THR A 21 39.983 28.012 16.256 1.00 0.00 C ATOM 0 H THR A 21 39.084 24.175 17.012 1.00 0.00 H new ATOM 0 HA THR A 21 41.165 25.522 15.662 1.00 0.00 H new ATOM 0 HB THR A 21 38.936 26.548 17.428 1.00 0.00 H new ATOM 0 HG1 THR A 21 38.070 25.525 15.608 1.00 0.00 H new ATOM 0 HG21 THR A 21 39.131 28.688 16.178 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.612 28.316 17.093 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.563 28.051 15.334 1.00 0.00 H new ATOM 324 N TYR A 22 41.269 25.733 18.991 1.00 0.00 N ATOM 325 CA TYR A 22 42.163 26.031 20.117 1.00 0.00 C ATOM 326 C TYR A 22 43.407 25.122 20.114 1.00 0.00 C ATOM 327 O TYR A 22 44.478 25.618 20.467 1.00 0.00 O ATOM 328 CB TYR A 22 41.387 26.001 21.455 1.00 0.00 C ATOM 329 CG TYR A 22 40.310 27.076 21.612 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.494 28.392 21.124 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.104 26.763 22.275 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.482 29.366 21.267 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.091 27.737 22.436 1.00 0.00 C ATOM 334 CZ TYR A 22 38.273 29.038 21.924 1.00 0.00 C ATOM 335 OH TYR A 22 37.292 29.971 22.056 1.00 0.00 O ATOM 0 H TYR A 22 40.367 25.347 19.268 1.00 0.00 H new ATOM 0 HA TYR A 22 42.542 27.046 19.997 1.00 0.00 H new ATOM 0 HB2 TYR A 22 40.918 25.023 21.562 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.101 26.104 22.272 1.00 0.00 H new ATOM 0 HD1 TYR A 22 41.421 28.654 20.636 1.00 0.00 H new ATOM 0 HD2 TYR A 22 38.953 25.767 22.664 1.00 0.00 H new ATOM 0 HE1 TYR A 22 39.631 30.361 20.875 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.177 27.484 22.952 1.00 0.00 H new ATOM 0 HH TYR A 22 36.530 29.579 22.531 1.00 0.00 H new ATOM 345 N LEU A 23 43.320 23.863 19.641 1.00 0.00 N ATOM 346 CA LEU A 23 44.467 22.944 19.537 1.00 0.00 C ATOM 347 C LEU A 23 45.473 23.522 18.519 1.00 0.00 C ATOM 348 O LEU A 23 46.678 23.553 18.771 1.00 0.00 O ATOM 349 CB LEU A 23 43.999 21.538 19.147 1.00 0.00 C ATOM 350 CG LEU A 23 45.103 20.474 19.260 1.00 0.00 C ATOM 351 CD1 LEU A 23 45.351 20.073 20.712 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.709 19.220 18.484 1.00 0.00 C ATOM 0 H LEU A 23 42.443 23.454 19.318 1.00 0.00 H new ATOM 0 HA LEU A 23 44.962 22.852 20.504 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.162 21.252 19.784 1.00 0.00 H new ATOM 0 HB3 LEU A 23 43.627 21.558 18.123 1.00 0.00 H new ATOM 0 HG LEU A 23 46.012 20.912 18.848 1.00 0.00 H new ATOM 0 HD11 LEU A 23 46.138 19.319 20.752 1.00 0.00 H new ATOM 0 HD12 LEU A 23 45.658 20.949 21.284 1.00 0.00 H new ATOM 0 HD13 LEU A 23 44.435 19.664 21.138 1.00 0.00 H new ATOM 0 HD21 LEU A 23 45.499 18.474 18.572 1.00 0.00 H new ATOM 0 HD22 LEU A 23 43.782 18.816 18.891 1.00 0.00 H new ATOM 0 HD23 LEU A 23 44.564 19.473 17.434 1.00 0.00 H new ATOM 364 N ALA A 24 44.965 24.050 17.395 1.00 0.00 N ATOM 365 CA ALA A 24 45.792 24.692 16.362 1.00 0.00 C ATOM 366 C ALA A 24 46.424 25.981 16.933 1.00 0.00 C ATOM 367 O ALA A 24 47.599 26.254 16.703 1.00 0.00 O ATOM 368 CB ALA A 24 44.921 24.978 15.129 1.00 0.00 C ATOM 0 H ALA A 24 43.969 24.044 17.177 1.00 0.00 H new ATOM 0 HA ALA A 24 46.605 24.033 16.058 1.00 0.00 H new ATOM 0 HB1 ALA A 24 45.527 25.454 14.358 1.00 0.00 H new ATOM 0 HB2 ALA A 24 44.515 24.042 14.745 1.00 0.00 H new ATOM 0 HB3 ALA A 24 44.102 25.641 15.408 1.00 0.00 H new ATOM 374 N THR A 25 45.674 26.742 17.740 1.00 0.00 N ATOM 375 CA THR A 25 46.160 27.967 18.413 1.00 0.00 C ATOM 376 C THR A 25 47.273 27.627 19.419 1.00 0.00 C ATOM 377 O THR A 25 48.282 28.318 19.511 1.00 0.00 O ATOM 378 CB THR A 25 45.012 28.693 19.128 1.00 0.00 C ATOM 379 OG1 THR A 25 43.892 28.883 18.288 1.00 0.00 O ATOM 380 CG2 THR A 25 45.412 30.093 19.592 1.00 0.00 C ATOM 0 H THR A 25 44.699 26.527 17.951 1.00 0.00 H new ATOM 0 HA THR A 25 46.566 28.629 17.648 1.00 0.00 H new ATOM 0 HB THR A 25 44.770 28.048 19.973 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.479 28.016 18.092 1.00 0.00 H new ATOM 0 HG21 THR A 25 44.567 30.566 20.092 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.250 30.021 20.286 1.00 0.00 H new ATOM 0 HG23 THR A 25 45.705 30.692 18.730 1.00 0.00 H new ATOM 388 N ASN A 26 47.116 26.535 20.174 1.00 0.00 N ATOM 389 CA ASN A 26 48.078 26.016 21.143 1.00 0.00 C ATOM 390 C ASN A 26 49.374 25.521 20.455 1.00 0.00 C ATOM 391 O ASN A 26 50.465 25.911 20.864 1.00 0.00 O ATOM 392 CB ASN A 26 47.389 24.918 21.972 1.00 0.00 C ATOM 393 CG ASN A 26 48.331 24.317 22.996 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.180 23.511 22.672 1.00 0.00 O ATOM 395 ND2 ASN A 26 48.235 24.691 24.251 1.00 0.00 N ATOM 0 H ASN A 26 46.273 25.964 20.121 1.00 0.00 H new ATOM 0 HA ASN A 26 48.395 26.815 21.813 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.519 25.336 22.478 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.025 24.134 21.308 1.00 0.00 H new ATOM 0 HD21 ASN A 26 48.872 24.305 24.948 1.00 0.00 H new ATOM 0 HD22 ASN A 26 47.524 25.368 24.529 1.00 0.00 H new ATOM 402 N THR A 27 49.261 24.701 19.412 1.00 0.00 N ATOM 403 CA THR A 27 50.412 24.154 18.672 1.00 0.00 C ATOM 404 C THR A 27 51.115 25.198 17.792 1.00 0.00 C ATOM 405 O THR A 27 52.325 25.116 17.605 1.00 0.00 O ATOM 406 CB THR A 27 50.020 22.924 17.829 1.00 0.00 C ATOM 407 OG1 THR A 27 48.853 23.170 17.080 1.00 0.00 O ATOM 408 CG2 THR A 27 49.744 21.707 18.714 1.00 0.00 C ATOM 0 H THR A 27 48.360 24.390 19.048 1.00 0.00 H new ATOM 0 HA THR A 27 51.125 23.841 19.435 1.00 0.00 H new ATOM 0 HB THR A 27 50.863 22.726 17.166 1.00 0.00 H new ATOM 0 HG1 THR A 27 48.074 23.159 17.675 1.00 0.00 H new ATOM 0 HG21 THR A 27 49.470 20.857 18.089 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.639 21.463 19.287 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.926 21.933 19.398 1.00 0.00 H new ATOM 416 N GLY A 28 50.389 26.172 17.236 1.00 0.00 N ATOM 417 CA GLY A 28 50.913 27.198 16.320 1.00 0.00 C ATOM 418 C GLY A 28 51.365 28.495 17.008 1.00 0.00 C ATOM 419 O GLY A 28 51.977 29.347 16.362 1.00 0.00 O ATOM 0 H GLY A 28 49.390 26.274 17.414 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.757 26.780 15.771 1.00 0.00 H new ATOM 0 HA3 GLY A 28 50.143 27.440 15.587 1.00 0.00 H new ATOM 423 N SER A 29 51.012 28.722 18.279 1.00 0.00 N ATOM 424 CA SER A 29 51.446 29.922 19.031 1.00 0.00 C ATOM 425 C SER A 29 51.656 29.663 20.534 1.00 0.00 C ATOM 426 O SER A 29 52.715 29.980 21.073 1.00 0.00 O ATOM 427 CB SER A 29 50.448 31.058 18.844 1.00 0.00 C ATOM 428 OG SER A 29 50.392 31.450 17.493 1.00 0.00 O ATOM 0 H SER A 29 50.422 28.089 18.818 1.00 0.00 H new ATOM 0 HA SER A 29 52.416 30.200 18.618 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.460 30.740 19.177 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.735 31.908 19.463 1.00 0.00 H new ATOM 0 HG SER A 29 51.015 30.905 16.968 1.00 0.00 H new ATOM 434 N GLY A 30 50.667 29.064 21.209 1.00 0.00 N ATOM 435 CA GLY A 30 50.682 28.789 22.655 1.00 0.00 C ATOM 436 C GLY A 30 51.946 28.118 23.208 1.00 0.00 C ATOM 437 O GLY A 30 52.537 28.606 24.166 1.00 0.00 O ATOM 0 H GLY A 30 49.810 28.748 20.754 1.00 0.00 H new ATOM 0 HA2 GLY A 30 50.536 29.731 23.184 1.00 0.00 H new ATOM 0 HA3 GLY A 30 49.827 28.155 22.891 1.00 0.00 H new