USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 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+ -143:sc= 0.146 (180deg=-0.11) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 88:sc= 1.29 USER MOD Single : A 11 THR OG1 : rot 78:sc= 0.867 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 78:sc= 0.309 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 75:sc= 0.417 USER MOD Single : A 28 ASN : amide:sc= -1.78! X(o=-1.8!,f=-2) USER MOD Single : A 30 LYS NZ :NH3+ -92:sc= -0.0994 (180deg=-0.63) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.775 28.993 11.719 1.00 0.00 N ATOM 2 CA ALA A 1 2.458 29.293 12.347 1.00 0.00 C ATOM 3 C ALA A 1 1.516 28.117 12.125 1.00 0.00 C ATOM 4 O ALA A 1 1.646 27.389 11.140 1.00 0.00 O ATOM 5 CB ALA A 1 1.870 30.558 11.718 1.00 0.00 C ATOM 0 H1 ALA A 1 4.538 29.375 12.313 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.890 27.963 11.628 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.818 29.431 10.777 1.00 0.00 H new ATOM 0 HA ALA A 1 2.588 29.454 13.417 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.906 30.778 12.177 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.549 31.395 11.881 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.735 30.403 10.648 1.00 0.00 H new ATOM 11 N SER A 2 0.573 27.935 13.047 1.00 0.00 N ATOM 12 CA SER A 2 -0.390 26.842 12.945 1.00 0.00 C ATOM 13 C SER A 2 -0.809 26.631 11.494 1.00 0.00 C ATOM 14 O SER A 2 -1.089 25.509 11.074 1.00 0.00 O ATOM 15 CB SER A 2 -1.622 27.152 13.794 1.00 0.00 C ATOM 16 OG SER A 2 -1.234 27.289 15.154 1.00 0.00 O ATOM 0 H SER A 2 0.456 28.527 13.869 1.00 0.00 H new ATOM 0 HA SER A 2 0.083 25.930 13.311 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.096 28.069 13.445 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.358 26.354 13.693 1.00 0.00 H new ATOM 0 HG SER A 2 -2.022 27.490 15.700 1.00 0.00 H new ATOM 22 N LYS A 3 -0.847 27.718 10.730 1.00 0.00 N ATOM 23 CA LYS A 3 -1.231 27.639 9.325 1.00 0.00 C ATOM 24 C LYS A 3 -0.218 26.813 8.539 1.00 0.00 C ATOM 25 O LYS A 3 -0.591 25.931 7.765 1.00 0.00 O ATOM 26 CB LYS A 3 -1.320 29.046 8.730 1.00 0.00 C ATOM 27 CG LYS A 3 -1.704 28.951 7.252 1.00 0.00 C ATOM 28 CD LYS A 3 -2.451 30.220 6.835 1.00 0.00 C ATOM 29 CE LYS A 3 -1.560 31.439 7.081 1.00 0.00 C ATOM 30 NZ LYS A 3 -2.137 32.623 6.384 1.00 0.00 N ATOM 0 H LYS A 3 -0.619 28.657 11.057 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.205 27.155 9.259 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.060 29.635 9.272 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.364 29.559 8.836 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.810 28.825 6.641 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.331 28.075 7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.726 30.164 5.782 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.377 30.313 7.402 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.481 31.636 8.150 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.551 31.245 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.532 33.453 6.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.191 32.433 5.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.092 32.811 6.752 1.00 0.00 H new ATOM 44 N GLU A 4 1.063 27.105 8.742 1.00 0.00 N ATOM 45 CA GLU A 4 2.122 26.383 8.044 1.00 0.00 C ATOM 46 C GLU A 4 2.062 24.898 8.378 1.00 0.00 C ATOM 47 O GLU A 4 2.246 24.047 7.505 1.00 0.00 O ATOM 48 CB GLU A 4 3.488 26.945 8.443 1.00 0.00 C ATOM 49 CG GLU A 4 3.778 28.207 7.629 1.00 0.00 C ATOM 50 CD GLU A 4 5.044 28.880 8.145 1.00 0.00 C ATOM 51 OE1 GLU A 4 6.119 28.455 7.752 1.00 0.00 O ATOM 52 OE2 GLU A 4 4.924 29.810 8.925 1.00 0.00 O ATOM 0 H GLU A 4 1.392 27.831 9.379 1.00 0.00 H new ATOM 0 HA GLU A 4 1.979 26.509 6.971 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.501 27.176 9.508 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.265 26.200 8.268 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.895 27.952 6.576 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.936 28.896 7.698 1.00 0.00 H new ATOM 59 N LEU A 5 1.803 24.593 9.645 1.00 0.00 N ATOM 60 CA LEU A 5 1.720 23.205 10.085 1.00 0.00 C ATOM 61 C LEU A 5 0.551 22.498 9.419 1.00 0.00 C ATOM 62 O LEU A 5 0.640 21.321 9.075 1.00 0.00 O ATOM 63 CB LEU A 5 1.561 23.145 11.608 1.00 0.00 C ATOM 64 CG LEU A 5 2.921 23.366 12.283 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.845 22.171 12.007 1.00 0.00 C ATOM 66 CD2 LEU A 5 3.564 24.639 11.726 1.00 0.00 C ATOM 0 H LEU A 5 1.648 25.282 10.381 1.00 0.00 H new ATOM 0 HA LEU A 5 2.642 22.699 9.798 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.853 23.905 11.939 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.152 22.178 11.902 1.00 0.00 H new ATOM 0 HG LEU A 5 2.773 23.465 13.358 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.808 22.337 12.490 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.392 21.262 12.403 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.992 22.065 10.932 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.530 24.798 12.204 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.704 24.535 10.650 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.915 25.492 11.926 1.00 0.00 H new ATOM 78 N GLU A 6 -0.546 23.222 9.243 1.00 0.00 N ATOM 79 CA GLU A 6 -1.728 22.648 8.619 1.00 0.00 C ATOM 80 C GLU A 6 -1.424 22.231 7.187 1.00 0.00 C ATOM 81 O GLU A 6 -1.808 21.145 6.752 1.00 0.00 O ATOM 82 CB GLU A 6 -2.869 23.669 8.626 1.00 0.00 C ATOM 83 CG GLU A 6 -4.137 23.021 9.190 1.00 0.00 C ATOM 84 CD GLU A 6 -4.005 22.846 10.698 1.00 0.00 C ATOM 85 OE1 GLU A 6 -3.506 23.757 11.339 1.00 0.00 O ATOM 86 OE2 GLU A 6 -4.405 21.805 11.193 1.00 0.00 O ATOM 0 H GLU A 6 -0.641 24.199 9.521 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.027 21.767 9.187 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.592 24.534 9.228 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.053 24.031 7.614 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.004 23.640 8.962 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.303 22.053 8.716 1.00 0.00 H new ATOM 93 N LEU A 7 -0.739 23.101 6.455 1.00 0.00 N ATOM 94 CA LEU A 7 -0.398 22.810 5.069 1.00 0.00 C ATOM 95 C LEU A 7 0.428 21.534 4.977 1.00 0.00 C ATOM 96 O LEU A 7 0.123 20.642 4.187 1.00 0.00 O ATOM 97 CB LEU A 7 0.394 23.979 4.468 1.00 0.00 C ATOM 98 CG LEU A 7 -0.354 24.558 3.263 1.00 0.00 C ATOM 99 CD1 LEU A 7 -0.534 23.470 2.201 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.725 25.069 3.714 1.00 0.00 C ATOM 0 H LEU A 7 -0.411 24.005 6.794 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.323 22.671 4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.541 24.754 5.221 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.384 23.639 4.162 1.00 0.00 H new ATOM 0 HG LEU A 7 0.219 25.383 2.840 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.066 23.883 1.344 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.443 23.108 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.107 22.643 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.259 25.482 2.858 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.299 24.245 4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.594 25.845 4.468 1.00 0.00 H new ATOM 112 N ILE A 8 1.476 21.455 5.788 1.00 0.00 N ATOM 113 CA ILE A 8 2.340 20.281 5.786 1.00 0.00 C ATOM 114 C ILE A 8 1.533 19.027 6.102 1.00 0.00 C ATOM 115 O ILE A 8 1.701 17.992 5.458 1.00 0.00 O ATOM 116 CB ILE A 8 3.450 20.451 6.823 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.276 21.694 6.485 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.358 19.218 6.811 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.178 22.048 7.670 1.00 0.00 C ATOM 0 H ILE A 8 1.747 22.183 6.450 1.00 0.00 H new ATOM 0 HA ILE A 8 2.782 20.176 4.795 1.00 0.00 H new ATOM 0 HB ILE A 8 3.007 20.565 7.812 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.880 21.511 5.597 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.616 22.530 6.255 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.149 19.341 7.551 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.771 18.332 7.051 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.801 19.102 5.822 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.766 22.933 7.428 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.564 22.249 8.548 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.848 21.214 7.879 1.00 0.00 H new ATOM 131 N THR A 9 0.661 19.126 7.101 1.00 0.00 N ATOM 132 CA THR A 9 -0.164 17.990 7.497 1.00 0.00 C ATOM 133 C THR A 9 -0.976 17.477 6.311 1.00 0.00 C ATOM 134 O THR A 9 -0.941 16.289 5.991 1.00 0.00 O ATOM 135 CB THR A 9 -1.114 18.403 8.624 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.361 18.930 9.707 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.908 17.183 9.098 1.00 0.00 C ATOM 0 H THR A 9 0.508 19.974 7.647 1.00 0.00 H new ATOM 0 HA THR A 9 0.493 17.193 7.846 1.00 0.00 H new ATOM 0 HB THR A 9 -1.804 19.163 8.257 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.230 19.892 9.577 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.584 17.478 9.900 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.486 16.780 8.267 1.00 0.00 H new ATOM 0 HG23 THR A 9 -1.220 16.421 9.465 1.00 0.00 H new ATOM 145 N LEU A 10 -1.705 18.379 5.663 1.00 0.00 N ATOM 146 CA LEU A 10 -2.522 18.005 4.515 1.00 0.00 C ATOM 147 C LEU A 10 -1.668 17.340 3.441 1.00 0.00 C ATOM 148 O LEU A 10 -2.061 16.327 2.861 1.00 0.00 O ATOM 149 CB LEU A 10 -3.205 19.243 3.934 1.00 0.00 C ATOM 150 CG LEU A 10 -4.400 19.625 4.808 1.00 0.00 C ATOM 151 CD1 LEU A 10 -4.574 21.145 4.804 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.667 18.967 4.254 1.00 0.00 C ATOM 0 H LEU A 10 -1.747 19.368 5.911 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.280 17.296 4.849 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.498 20.071 3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.536 19.044 2.915 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.226 19.283 5.828 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.426 21.415 5.427 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.673 21.615 5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.747 21.489 3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.520 19.238 4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.839 19.310 3.234 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.546 17.884 4.257 1.00 0.00 H new ATOM 164 N THR A 11 -0.499 17.917 3.182 1.00 0.00 N ATOM 165 CA THR A 11 0.404 17.373 2.175 1.00 0.00 C ATOM 166 C THR A 11 0.843 15.964 2.557 1.00 0.00 C ATOM 167 O THR A 11 0.805 15.049 1.737 1.00 0.00 O ATOM 168 CB THR A 11 1.635 18.272 2.035 1.00 0.00 C ATOM 169 OG1 THR A 11 1.218 19.603 1.765 1.00 0.00 O ATOM 170 CG2 THR A 11 2.510 17.766 0.887 1.00 0.00 C ATOM 0 H THR A 11 -0.157 18.755 3.652 1.00 0.00 H new ATOM 0 HA THR A 11 -0.126 17.332 1.223 1.00 0.00 H new ATOM 0 HB THR A 11 2.209 18.252 2.962 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.907 20.023 2.594 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.386 18.407 0.788 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.829 16.745 1.095 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.939 17.786 -0.041 1.00 0.00 H new ATOM 178 N VAL A 12 1.261 15.797 3.805 1.00 0.00 N ATOM 179 CA VAL A 12 1.706 14.493 4.283 1.00 0.00 C ATOM 180 C VAL A 12 0.588 13.462 4.171 1.00 0.00 C ATOM 181 O VAL A 12 0.834 12.289 3.905 1.00 0.00 O ATOM 182 CB VAL A 12 2.156 14.600 5.744 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.395 13.199 6.310 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.454 15.409 5.823 1.00 0.00 C ATOM 0 H VAL A 12 1.302 16.542 4.501 1.00 0.00 H new ATOM 0 HA VAL A 12 2.542 14.170 3.663 1.00 0.00 H new ATOM 0 HB VAL A 12 1.381 15.099 6.325 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.715 13.276 7.349 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.471 12.623 6.257 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.169 12.699 5.728 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.773 15.484 6.863 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.229 14.911 5.241 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.285 16.408 5.422 1.00 0.00 H new ATOM 194 N GLY A 13 -0.642 13.910 4.375 1.00 0.00 N ATOM 195 CA GLY A 13 -1.792 13.018 4.303 1.00 0.00 C ATOM 196 C GLY A 13 -2.043 12.560 2.872 1.00 0.00 C ATOM 197 O GLY A 13 -2.177 11.366 2.605 1.00 0.00 O ATOM 0 H GLY A 13 -0.870 14.881 4.591 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.624 12.151 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.676 13.528 4.685 1.00 0.00 H new ATOM 201 N PHE A 14 -2.097 13.517 1.960 1.00 0.00 N ATOM 202 CA PHE A 14 -2.330 13.212 0.555 1.00 0.00 C ATOM 203 C PHE A 14 -1.173 12.398 -0.002 1.00 0.00 C ATOM 204 O PHE A 14 -1.358 11.557 -0.881 1.00 0.00 O ATOM 205 CB PHE A 14 -2.483 14.507 -0.250 1.00 0.00 C ATOM 206 CG PHE A 14 -2.689 14.172 -1.709 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.966 13.835 -2.176 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.604 14.196 -2.593 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.157 13.525 -3.528 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.796 13.883 -3.944 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.070 13.548 -4.411 1.00 0.00 C ATOM 0 H PHE A 14 -1.983 14.510 2.165 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.249 12.631 0.473 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.329 15.083 0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.596 15.129 -0.130 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.803 13.814 -1.494 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.619 14.456 -2.233 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.142 13.268 -3.890 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.959 13.900 -4.626 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.216 13.307 -5.453 1.00 0.00 H new ATOM 221 N GLY A 15 0.022 12.655 0.519 1.00 0.00 N ATOM 222 CA GLY A 15 1.209 11.938 0.062 1.00 0.00 C ATOM 223 C GLY A 15 1.195 10.504 0.565 1.00 0.00 C ATOM 224 O GLY A 15 1.607 9.583 -0.139 1.00 0.00 O ATOM 0 H GLY A 15 0.195 13.346 1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.249 11.947 -1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.106 12.445 0.418 1.00 0.00 H new ATOM 228 N ILE A 16 0.716 10.319 1.790 1.00 0.00 N ATOM 229 CA ILE A 16 0.658 8.982 2.376 1.00 0.00 C ATOM 230 C ILE A 16 -0.389 8.132 1.675 1.00 0.00 C ATOM 231 O ILE A 16 -0.203 6.932 1.473 1.00 0.00 O ATOM 232 CB ILE A 16 0.328 9.078 3.868 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.546 9.622 4.626 1.00 0.00 C ATOM 234 CG2 ILE A 16 -0.046 7.693 4.406 1.00 0.00 C ATOM 235 CD1 ILE A 16 2.471 8.469 5.012 1.00 0.00 C ATOM 0 H ILE A 16 0.366 11.065 2.391 1.00 0.00 H new ATOM 0 HA ILE A 16 1.632 8.510 2.250 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.516 9.753 4.011 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.083 10.339 4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.222 10.155 5.520 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.280 7.766 5.468 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.916 7.316 3.868 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.791 7.010 4.265 1.00 0.00 H new ATOM 0 HD11 ILE A 16 3.335 8.860 5.550 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.932 7.768 5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.807 7.955 4.111 1.00 0.00 H new ATOM 247 N LEU A 17 -1.487 8.765 1.308 1.00 0.00 N ATOM 248 CA LEU A 17 -2.570 8.064 0.623 1.00 0.00 C ATOM 249 C LEU A 17 -2.105 7.561 -0.739 1.00 0.00 C ATOM 250 O LEU A 17 -2.387 6.427 -1.124 1.00 0.00 O ATOM 251 CB LEU A 17 -3.776 8.992 0.444 1.00 0.00 C ATOM 252 CG LEU A 17 -4.959 8.457 1.258 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.113 9.460 1.198 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.421 7.115 0.680 1.00 0.00 C ATOM 0 H LEU A 17 -1.658 9.758 1.469 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.863 7.210 1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.523 10.001 0.770 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.046 9.056 -0.610 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.649 8.316 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.955 9.081 1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.788 10.414 1.613 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.419 9.601 0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.262 6.738 1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.729 7.252 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.601 6.399 0.723 1.00 0.00 H new ATOM 266 N ILE A 18 -1.391 8.413 -1.464 1.00 0.00 N ATOM 267 CA ILE A 18 -0.894 8.044 -2.783 1.00 0.00 C ATOM 268 C ILE A 18 0.073 6.871 -2.681 1.00 0.00 C ATOM 269 O ILE A 18 0.053 5.965 -3.513 1.00 0.00 O ATOM 270 CB ILE A 18 -0.184 9.237 -3.429 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.211 10.330 -3.753 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.520 8.787 -4.711 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.812 10.092 -5.144 1.00 0.00 C ATOM 0 H ILE A 18 -1.145 9.356 -1.164 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.743 7.750 -3.400 1.00 0.00 H new ATOM 0 HB ILE A 18 0.558 9.635 -2.737 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.001 10.332 -3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.735 11.310 -3.717 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.024 9.639 -5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.253 8.017 -4.472 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.215 8.384 -5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.540 10.873 -5.364 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.019 10.113 -5.892 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.305 9.120 -5.166 1.00 0.00 H new ATOM 285 N PHE A 19 0.917 6.893 -1.656 1.00 0.00 N ATOM 286 CA PHE A 19 1.890 5.825 -1.458 1.00 0.00 C ATOM 287 C PHE A 19 1.185 4.512 -1.135 1.00 0.00 C ATOM 288 O PHE A 19 1.522 3.464 -1.684 1.00 0.00 O ATOM 289 CB PHE A 19 2.843 6.195 -0.319 1.00 0.00 C ATOM 290 CG PHE A 19 3.420 4.935 0.281 1.00 0.00 C ATOM 291 CD1 PHE A 19 2.718 4.248 1.278 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.659 4.453 -0.160 1.00 0.00 C ATOM 293 CE1 PHE A 19 3.253 3.081 1.835 1.00 0.00 C ATOM 294 CE2 PHE A 19 5.195 3.285 0.397 1.00 0.00 C ATOM 295 CZ PHE A 19 4.491 2.599 1.394 1.00 0.00 C ATOM 0 H PHE A 19 0.948 7.632 -0.954 1.00 0.00 H new ATOM 0 HA PHE A 19 2.459 5.698 -2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.644 6.833 -0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.312 6.764 0.444 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.762 4.619 1.618 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.201 4.982 -0.930 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.711 2.552 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.151 2.914 0.058 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.903 1.698 1.823 1.00 0.00 H new ATOM 305 N SER A 20 0.208 4.579 -0.239 1.00 0.00 N ATOM 306 CA SER A 20 -0.533 3.388 0.152 1.00 0.00 C ATOM 307 C SER A 20 -1.344 2.847 -1.021 1.00 0.00 C ATOM 308 O SER A 20 -1.463 1.634 -1.190 1.00 0.00 O ATOM 309 CB SER A 20 -1.467 3.711 1.319 1.00 0.00 C ATOM 310 OG SER A 20 -1.007 3.049 2.491 1.00 0.00 O ATOM 0 H SER A 20 -0.087 5.437 0.226 1.00 0.00 H new ATOM 0 HA SER A 20 0.183 2.626 0.462 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.500 4.788 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.483 3.394 1.084 1.00 0.00 H new ATOM 0 HG SER A 20 -1.604 3.257 3.240 1.00 0.00 H new ATOM 316 N LEU A 21 -1.901 3.751 -1.828 1.00 0.00 N ATOM 317 CA LEU A 21 -2.693 3.350 -2.972 1.00 0.00 C ATOM 318 C LEU A 21 -1.840 2.564 -3.961 1.00 0.00 C ATOM 319 O LEU A 21 -2.297 1.588 -4.550 1.00 0.00 O ATOM 320 CB LEU A 21 -3.263 4.595 -3.655 1.00 0.00 C ATOM 321 CG LEU A 21 -4.159 4.169 -4.812 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.550 4.776 -4.632 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.557 4.656 -6.130 1.00 0.00 C ATOM 0 H LEU A 21 -1.814 4.760 -1.704 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.509 2.711 -2.633 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.832 5.188 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.453 5.226 -4.020 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.237 3.082 -4.828 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.190 4.471 -5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.980 4.428 -3.693 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.473 5.863 -4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.198 4.351 -6.957 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.477 5.743 -6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.566 4.222 -6.260 1.00 0.00 H new ATOM 335 N ILE A 22 -0.596 2.998 -4.136 1.00 0.00 N ATOM 336 CA ILE A 22 0.311 2.326 -5.061 1.00 0.00 C ATOM 337 C ILE A 22 0.619 0.913 -4.577 1.00 0.00 C ATOM 338 O ILE A 22 0.687 -0.026 -5.371 1.00 0.00 O ATOM 339 CB ILE A 22 1.612 3.121 -5.191 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.336 4.431 -5.934 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.636 2.300 -5.976 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.477 5.415 -5.672 1.00 0.00 C ATOM 0 H ILE A 22 -0.195 3.803 -3.655 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.174 2.266 -6.036 1.00 0.00 H new ATOM 0 HB ILE A 22 2.004 3.339 -4.198 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.242 4.242 -7.003 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.390 4.858 -5.602 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.563 2.866 -6.069 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.833 1.365 -5.451 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.243 2.082 -6.969 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.281 6.348 -6.201 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.549 5.612 -4.602 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.415 4.987 -6.026 1.00 0.00 H new ATOM 354 N VAL A 23 0.804 0.772 -3.271 1.00 0.00 N ATOM 355 CA VAL A 23 1.107 -0.529 -2.687 1.00 0.00 C ATOM 356 C VAL A 23 -0.096 -1.460 -2.809 1.00 0.00 C ATOM 357 O VAL A 23 0.024 -2.591 -3.283 1.00 0.00 O ATOM 358 CB VAL A 23 1.482 -0.367 -1.212 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.786 -1.739 -0.608 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.722 0.524 -1.095 1.00 0.00 C ATOM 0 H VAL A 23 0.750 1.537 -2.599 1.00 0.00 H new ATOM 0 HA VAL A 23 1.948 -0.963 -3.228 1.00 0.00 H new ATOM 0 HB VAL A 23 0.651 0.091 -0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.053 -1.623 0.442 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.905 -2.376 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.617 -2.197 -1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.989 0.640 -0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.552 0.065 -1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.509 1.503 -1.525 1.00 0.00 H new ATOM 370 N THR A 24 -1.257 -0.977 -2.380 1.00 0.00 N ATOM 371 CA THR A 24 -2.474 -1.773 -2.448 1.00 0.00 C ATOM 372 C THR A 24 -2.730 -2.232 -3.879 1.00 0.00 C ATOM 373 O THR A 24 -3.280 -3.308 -4.108 1.00 0.00 O ATOM 374 CB THR A 24 -3.666 -0.951 -1.953 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.454 -0.581 -0.597 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.944 -1.782 -2.064 1.00 0.00 C ATOM 0 H THR A 24 -1.380 -0.045 -1.984 1.00 0.00 H new ATOM 0 HA THR A 24 -2.350 -2.649 -1.812 1.00 0.00 H new ATOM 0 HB THR A 24 -3.767 -0.053 -2.563 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.821 0.166 -0.557 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.792 -1.195 -1.711 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.106 -2.063 -3.105 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.847 -2.681 -1.456 1.00 0.00 H new ATOM 384 N TYR A 25 -2.327 -1.407 -4.841 1.00 0.00 N ATOM 385 CA TYR A 25 -2.522 -1.740 -6.249 1.00 0.00 C ATOM 386 C TYR A 25 -1.677 -2.949 -6.637 1.00 0.00 C ATOM 387 O TYR A 25 -2.188 -3.924 -7.190 1.00 0.00 O ATOM 388 CB TYR A 25 -2.139 -0.547 -7.124 1.00 0.00 C ATOM 389 CG TYR A 25 -2.215 -0.943 -8.579 1.00 0.00 C ATOM 390 CD1 TYR A 25 -1.114 -1.548 -9.197 1.00 0.00 C ATOM 391 CD2 TYR A 25 -3.386 -0.706 -9.310 1.00 0.00 C ATOM 392 CE1 TYR A 25 -1.184 -1.916 -10.547 1.00 0.00 C ATOM 393 CE2 TYR A 25 -3.456 -1.074 -10.658 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.355 -1.679 -11.277 1.00 0.00 C ATOM 395 OH TYR A 25 -2.424 -2.041 -12.607 1.00 0.00 O ATOM 0 H TYR A 25 -1.868 -0.512 -4.674 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.574 -1.982 -6.403 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.809 0.290 -6.929 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.131 -0.212 -6.880 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.211 -1.731 -8.633 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.235 -0.239 -8.833 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.335 -2.382 -11.024 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.359 -0.891 -11.221 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.306 -1.807 -12.964 1.00 0.00 H new ATOM 405 N CYS A 26 -0.383 -2.879 -6.345 1.00 0.00 N ATOM 406 CA CYS A 26 0.523 -3.974 -6.669 1.00 0.00 C ATOM 407 C CYS A 26 0.035 -5.276 -6.045 1.00 0.00 C ATOM 408 O CYS A 26 0.245 -6.357 -6.596 1.00 0.00 O ATOM 409 CB CYS A 26 1.930 -3.656 -6.156 1.00 0.00 C ATOM 410 SG CYS A 26 2.561 -2.185 -6.999 1.00 0.00 S ATOM 0 H CYS A 26 0.059 -2.082 -5.888 1.00 0.00 H new ATOM 0 HA CYS A 26 0.548 -4.091 -7.752 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.907 -3.489 -5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.593 -4.503 -6.333 1.00 0.00 H new ATOM 0 HG CYS A 26 1.979 -1.126 -6.518 1.00 0.00 H new ATOM 416 N ILE A 27 -0.621 -5.165 -4.894 1.00 0.00 N ATOM 417 CA ILE A 27 -1.136 -6.342 -4.203 1.00 0.00 C ATOM 418 C ILE A 27 -2.351 -6.905 -4.937 1.00 0.00 C ATOM 419 O ILE A 27 -2.456 -8.114 -5.145 1.00 0.00 O ATOM 420 CB ILE A 27 -1.525 -5.978 -2.770 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.260 -5.694 -1.957 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.287 -7.143 -2.136 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.641 -5.017 -0.639 1.00 0.00 C ATOM 0 H ILE A 27 -0.807 -4.280 -4.423 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.354 -7.101 -4.184 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.160 -5.092 -2.779 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.274 -6.623 -1.759 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.414 -5.053 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.564 -6.883 -1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.187 -7.347 -2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.653 -8.030 -2.126 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.260 -4.815 -0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.157 -4.079 -0.847 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.298 -5.674 -0.069 1.00 0.00 H new ATOM 435 N ASN A 28 -3.264 -6.022 -5.323 1.00 0.00 N ATOM 436 CA ASN A 28 -4.466 -6.444 -6.032 1.00 0.00 C ATOM 437 C ASN A 28 -4.099 -7.203 -7.304 1.00 0.00 C ATOM 438 O ASN A 28 -4.777 -8.157 -7.686 1.00 0.00 O ATOM 439 CB ASN A 28 -5.315 -5.223 -6.391 1.00 0.00 C ATOM 440 CG ASN A 28 -6.116 -4.770 -5.176 1.00 0.00 C ATOM 441 OD1 ASN A 28 -7.162 -5.344 -4.869 1.00 0.00 O ATOM 442 ND2 ASN A 28 -5.687 -3.766 -4.461 1.00 0.00 N ATOM 0 H ASN A 28 -3.197 -5.018 -5.159 1.00 0.00 H new ATOM 0 HA ASN A 28 -5.037 -7.105 -5.380 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.673 -4.413 -6.737 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.990 -5.467 -7.211 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.218 -3.456 -3.647 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.821 -3.292 -4.716 1.00 0.00 H new ATOM 449 N ALA A 29 -3.022 -6.773 -7.953 1.00 0.00 N ATOM 450 CA ALA A 29 -2.574 -7.419 -9.181 1.00 0.00 C ATOM 451 C ALA A 29 -1.954 -8.780 -8.880 1.00 0.00 C ATOM 452 O ALA A 29 -2.317 -9.786 -9.488 1.00 0.00 O ATOM 453 CB ALA A 29 -1.548 -6.537 -9.893 1.00 0.00 C ATOM 0 H ALA A 29 -2.447 -5.986 -7.652 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.440 -7.563 -9.827 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.219 -7.028 -10.809 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.002 -5.577 -10.139 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.690 -6.376 -9.240 1.00 0.00 H new ATOM 459 N LYS A 30 -1.022 -8.800 -7.941 1.00 0.00 N ATOM 460 CA LYS A 30 -0.354 -10.043 -7.566 1.00 0.00 C ATOM 461 C LYS A 30 -1.373 -11.088 -7.123 1.00 0.00 C ATOM 462 O LYS A 30 -1.135 -12.291 -7.239 1.00 0.00 O ATOM 463 CB LYS A 30 0.636 -9.783 -6.430 1.00 0.00 C ATOM 464 CG LYS A 30 1.863 -9.053 -6.978 1.00 0.00 C ATOM 465 CD LYS A 30 2.828 -8.731 -5.832 1.00 0.00 C ATOM 466 CE LYS A 30 4.027 -9.677 -5.892 1.00 0.00 C ATOM 467 NZ LYS A 30 4.812 -9.409 -7.129 1.00 0.00 N ATOM 0 H LYS A 30 -0.710 -7.977 -7.425 1.00 0.00 H new ATOM 0 HA LYS A 30 0.182 -10.420 -8.437 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.163 -9.186 -5.651 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.935 -10.726 -5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.363 -9.671 -7.724 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.558 -8.134 -7.478 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.164 -7.697 -5.905 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.318 -8.834 -4.874 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.656 -9.539 -5.013 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.687 -10.713 -5.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.475 -10.027 -7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.691 -8.415 -7.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.819 -9.598 -6.949 1.00 0.00 H new ATOM 481 N ALA A 31 -2.508 -10.622 -6.612 1.00 0.00 N ATOM 482 CA ALA A 31 -3.555 -11.528 -6.153 1.00 0.00 C ATOM 483 C ALA A 31 -4.157 -12.296 -7.323 1.00 0.00 C ATOM 484 O ALA A 31 -4.899 -13.258 -7.135 1.00 0.00 O ATOM 485 CB ALA A 31 -4.652 -10.736 -5.439 1.00 0.00 C ATOM 0 H ALA A 31 -2.725 -9.631 -6.506 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.111 -12.242 -5.460 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.431 -11.419 -5.099 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.226 -10.216 -4.581 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.082 -10.009 -6.127 1.00 0.00 H new ATOM 491 N ASP A 32 -3.833 -11.862 -8.534 1.00 0.00 N ATOM 492 CA ASP A 32 -4.350 -12.515 -9.730 1.00 0.00 C ATOM 493 C ASP A 32 -3.922 -13.975 -9.771 1.00 0.00 C ATOM 494 O ASP A 32 -4.640 -14.833 -10.278 1.00 0.00 O ATOM 495 CB ASP A 32 -3.848 -11.793 -10.982 1.00 0.00 C ATOM 496 CG ASP A 32 -4.416 -10.379 -11.034 1.00 0.00 C ATOM 497 OD1 ASP A 32 -5.494 -10.174 -10.502 1.00 0.00 O ATOM 498 OD2 ASP A 32 -3.762 -9.521 -11.604 1.00 0.00 O ATOM 0 H ASP A 32 -3.220 -11.067 -8.714 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.439 -12.471 -9.702 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -2.759 -11.756 -10.978 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -4.145 -12.346 -11.874 1.00 0.00 H new ATOM 503 N VAL A 33 -2.746 -14.249 -9.231 1.00 0.00 N ATOM 504 CA VAL A 33 -2.226 -15.614 -9.209 1.00 0.00 C ATOM 505 C VAL A 33 -3.080 -16.493 -8.303 1.00 0.00 C ATOM 506 O VAL A 33 -3.196 -17.700 -8.522 1.00 0.00 O ATOM 507 CB VAL A 33 -0.776 -15.616 -8.718 1.00 0.00 C ATOM 508 CG1 VAL A 33 -0.339 -17.053 -8.419 1.00 0.00 C ATOM 509 CG2 VAL A 33 0.128 -15.026 -9.804 1.00 0.00 C ATOM 0 H VAL A 33 -2.134 -13.553 -8.804 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.261 -16.015 -10.222 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.698 -15.017 -7.811 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.693 -17.054 -8.069 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.983 -17.476 -7.649 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.416 -17.653 -9.326 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.161 -15.026 -9.457 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.049 -15.628 -10.709 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.182 -14.004 -10.020 1.00 0.00 H new ATOM 519 N LEU A 34 -3.672 -15.882 -7.283 1.00 0.00 N ATOM 520 CA LEU A 34 -4.508 -16.620 -6.340 1.00 0.00 C ATOM 521 C LEU A 34 -5.875 -16.899 -6.937 1.00 0.00 C ATOM 522 O LEU A 34 -6.488 -17.933 -6.676 1.00 0.00 O ATOM 523 CB LEU A 34 -4.657 -15.826 -5.035 1.00 0.00 C ATOM 524 CG LEU A 34 -3.363 -15.911 -4.218 1.00 0.00 C ATOM 525 CD1 LEU A 34 -3.132 -17.356 -3.773 1.00 0.00 C ATOM 526 CD2 LEU A 34 -2.179 -15.452 -5.075 1.00 0.00 C ATOM 0 H LEU A 34 -3.590 -14.884 -7.087 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.025 -17.573 -6.125 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.888 -14.784 -5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.490 -16.220 -4.453 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.450 -15.267 -3.343 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.212 -17.415 -3.192 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.970 -17.686 -3.159 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.049 -17.998 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.261 -15.514 -4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.095 -16.093 -5.952 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.338 -14.422 -5.393 1.00 0.00 H new ATOM 538 N PHE A 35 -6.336 -15.967 -7.738 1.00 0.00 N ATOM 539 CA PHE A 35 -7.642 -16.104 -8.382 1.00 0.00 C ATOM 540 C PHE A 35 -7.549 -17.019 -9.597 1.00 0.00 C ATOM 541 O PHE A 35 -8.546 -17.596 -10.032 1.00 0.00 O ATOM 542 CB PHE A 35 -8.174 -14.733 -8.812 1.00 0.00 C ATOM 543 CG PHE A 35 -8.685 -13.981 -7.604 1.00 0.00 C ATOM 544 CD1 PHE A 35 -9.798 -14.455 -6.901 1.00 0.00 C ATOM 545 CD2 PHE A 35 -8.038 -12.811 -7.186 1.00 0.00 C ATOM 546 CE1 PHE A 35 -10.267 -13.759 -5.780 1.00 0.00 C ATOM 547 CE2 PHE A 35 -8.507 -12.114 -6.066 1.00 0.00 C ATOM 548 CZ PHE A 35 -9.622 -12.588 -5.362 1.00 0.00 C ATOM 0 H PHE A 35 -5.837 -15.107 -7.965 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.330 -16.544 -7.659 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.384 -14.162 -9.300 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.975 -14.856 -9.541 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -10.296 -15.358 -7.223 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.178 -12.447 -7.728 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -11.126 -14.125 -5.238 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -8.009 -11.211 -5.745 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.984 -12.051 -4.498 1.00 0.00 H new ATOM 558 N ILE A 36 -6.347 -17.149 -10.128 1.00 0.00 N ATOM 559 CA ILE A 36 -6.119 -18.003 -11.289 1.00 0.00 C ATOM 560 C ILE A 36 -5.717 -19.404 -10.851 1.00 0.00 C ATOM 561 O ILE A 36 -6.517 -20.338 -10.902 1.00 0.00 O ATOM 562 CB ILE A 36 -5.025 -17.406 -12.177 1.00 0.00 C ATOM 563 CG1 ILE A 36 -5.512 -16.077 -12.756 1.00 0.00 C ATOM 564 CG2 ILE A 36 -4.713 -18.372 -13.322 1.00 0.00 C ATOM 565 CD1 ILE A 36 -4.311 -15.261 -13.235 1.00 0.00 C ATOM 0 H ILE A 36 -5.513 -16.677 -9.778 1.00 0.00 H new ATOM 0 HA ILE A 36 -7.047 -18.065 -11.857 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.125 -17.241 -11.584 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.197 -16.258 -13.585 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -6.066 -15.520 -12.001 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.934 -17.947 -13.955 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.370 -19.322 -12.913 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.613 -18.536 -13.915 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.656 -14.313 -13.648 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.643 -15.069 -12.395 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.776 -15.818 -14.004 1.00 0.00 H new ATOM 577 N ALA A 37 -4.473 -19.539 -10.429 1.00 0.00 N ATOM 578 CA ALA A 37 -3.963 -20.834 -9.985 1.00 0.00 C ATOM 579 C ALA A 37 -4.768 -21.348 -8.791 1.00 0.00 C ATOM 580 O ALA A 37 -5.462 -20.579 -8.124 1.00 0.00 O ATOM 581 CB ALA A 37 -2.489 -20.718 -9.590 1.00 0.00 C ATOM 0 H ALA A 37 -3.797 -18.777 -10.382 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.061 -21.538 -10.811 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.123 -21.691 -9.261 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.908 -20.383 -10.449 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.385 -19.998 -8.778 1.00 0.00 H new ATOM 587 N PRO A 38 -4.683 -22.624 -8.512 1.00 0.00 N ATOM 588 CA PRO A 38 -5.412 -23.248 -7.373 1.00 0.00 C ATOM 589 C PRO A 38 -5.413 -22.357 -6.132 1.00 0.00 C ATOM 590 O PRO A 38 -4.468 -21.606 -5.892 1.00 0.00 O ATOM 591 CB PRO A 38 -4.633 -24.539 -7.120 1.00 0.00 C ATOM 592 CG PRO A 38 -3.993 -24.895 -8.424 1.00 0.00 C ATOM 593 CD PRO A 38 -3.883 -23.611 -9.251 1.00 0.00 C ATOM 0 HA PRO A 38 -6.465 -23.415 -7.598 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.882 -24.396 -6.343 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -5.296 -25.335 -6.780 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.007 -25.331 -8.261 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.588 -25.641 -8.952 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.846 -23.289 -9.347 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.267 -23.756 -10.261 1.00 0.00 H new ATOM 601 N ARG A 39 -6.484 -22.447 -5.348 1.00 0.00 N ATOM 602 CA ARG A 39 -6.601 -21.645 -4.137 1.00 0.00 C ATOM 603 C ARG A 39 -6.137 -22.438 -2.922 1.00 0.00 C ATOM 604 O ARG A 39 -6.343 -23.650 -2.846 1.00 0.00 O ATOM 605 CB ARG A 39 -8.052 -21.207 -3.937 1.00 0.00 C ATOM 606 CG ARG A 39 -8.462 -20.270 -5.074 1.00 0.00 C ATOM 607 CD ARG A 39 -9.918 -19.841 -4.882 1.00 0.00 C ATOM 608 NE ARG A 39 -10.423 -19.208 -6.095 1.00 0.00 N ATOM 609 CZ ARG A 39 -10.869 -19.935 -7.114 1.00 0.00 C ATOM 610 NH1 ARG A 39 -10.860 -21.238 -7.040 1.00 0.00 N ATOM 611 NH2 ARG A 39 -11.315 -19.346 -8.190 1.00 0.00 N ATOM 0 H ARG A 39 -7.277 -23.063 -5.529 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.968 -20.765 -4.246 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.707 -22.078 -3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.162 -20.702 -2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -7.813 -19.394 -5.090 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.343 -20.772 -6.034 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.530 -20.708 -4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.993 -19.148 -4.044 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.434 -18.190 -6.162 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.511 -21.699 -6.200 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.202 -21.796 -7.822 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.321 -18.328 -8.249 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.657 -19.904 -8.972 1.00 0.00 H new ATOM 625 N GLU A 40 -5.507 -21.746 -1.977 1.00 0.00 N ATOM 626 CA GLU A 40 -5.015 -22.396 -0.769 1.00 0.00 C ATOM 627 C GLU A 40 -5.882 -22.027 0.433 1.00 0.00 C ATOM 628 O GLU A 40 -6.624 -21.047 0.397 1.00 0.00 O ATOM 629 CB GLU A 40 -3.568 -21.976 -0.500 1.00 0.00 C ATOM 630 CG GLU A 40 -3.141 -20.918 -1.516 1.00 0.00 C ATOM 631 CD GLU A 40 -1.709 -20.476 -1.239 1.00 0.00 C ATOM 632 OE1 GLU A 40 -0.827 -21.315 -1.312 1.00 0.00 O ATOM 633 OE2 GLU A 40 -1.515 -19.304 -0.960 1.00 0.00 O ATOM 0 H GLU A 40 -5.327 -20.743 -2.024 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.060 -23.475 -0.919 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.476 -21.580 0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.910 -22.842 -0.564 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.217 -21.321 -2.526 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.812 -20.060 -1.464 1.00 0.00 H new ATOM 640 N PRO A 41 -5.794 -22.792 1.490 1.00 0.00 N ATOM 641 CA PRO A 41 -6.582 -22.542 2.733 1.00 0.00 C ATOM 642 C PRO A 41 -6.102 -21.299 3.477 1.00 0.00 C ATOM 643 O PRO A 41 -6.424 -21.108 4.651 1.00 0.00 O ATOM 644 CB PRO A 41 -6.347 -23.802 3.571 1.00 0.00 C ATOM 645 CG PRO A 41 -5.054 -24.368 3.086 1.00 0.00 C ATOM 646 CD PRO A 41 -4.936 -23.981 1.616 1.00 0.00 C ATOM 0 HA PRO A 41 -7.635 -22.356 2.519 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.297 -23.563 4.633 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.161 -24.516 3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.217 -23.971 3.660 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.036 -25.451 3.205 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.904 -23.759 1.343 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.272 -24.787 0.963 1.00 0.00 H new ATOM 654 N GLY A 42 -5.334 -20.461 2.787 1.00 0.00 N ATOM 655 CA GLY A 42 -4.816 -19.239 3.392 1.00 0.00 C ATOM 656 C GLY A 42 -4.145 -19.534 4.729 1.00 0.00 C ATOM 657 O GLY A 42 -4.001 -18.648 5.571 1.00 0.00 O ATOM 0 H GLY A 42 -5.058 -20.604 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.100 -18.770 2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.629 -18.528 3.538 1.00 0.00 H new ATOM 661 N ALA A 43 -3.735 -20.784 4.915 1.00 0.00 N ATOM 662 CA ALA A 43 -3.079 -21.185 6.155 1.00 0.00 C ATOM 663 C ALA A 43 -3.812 -20.609 7.362 1.00 0.00 C ATOM 664 O ALA A 43 -3.191 -20.105 8.298 1.00 0.00 O ATOM 665 CB ALA A 43 -1.625 -20.704 6.154 1.00 0.00 C ATOM 0 H ALA A 43 -3.844 -21.532 4.230 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.101 -22.273 6.222 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.141 -21.007 7.083 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.096 -21.145 5.309 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.601 -19.618 6.070 1.00 0.00 H new ATOM 671 N VAL A 44 -5.138 -20.689 7.336 1.00 0.00 N ATOM 672 CA VAL A 44 -5.945 -20.174 8.435 1.00 0.00 C ATOM 673 C VAL A 44 -6.149 -21.249 9.497 1.00 0.00 C ATOM 674 O VAL A 44 -6.850 -22.235 9.268 1.00 0.00 O ATOM 675 CB VAL A 44 -7.305 -19.706 7.914 1.00 0.00 C ATOM 676 CG1 VAL A 44 -8.202 -19.327 9.092 1.00 0.00 C ATOM 677 CG2 VAL A 44 -7.109 -18.487 7.009 1.00 0.00 C ATOM 0 H VAL A 44 -5.673 -21.102 6.572 1.00 0.00 H new ATOM 0 HA VAL A 44 -5.419 -19.330 8.881 1.00 0.00 H new ATOM 0 HB VAL A 44 -7.774 -20.510 7.347 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -9.171 -18.994 8.719 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -8.340 -20.194 9.738 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -7.736 -18.522 9.660 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -8.077 -18.151 6.636 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -6.640 -17.684 7.577 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -6.470 -18.757 6.168 1.00 0.00 H new ATOM 687 N SER A 45 -5.532 -21.053 10.658 1.00 0.00 N ATOM 688 CA SER A 45 -5.652 -22.014 11.748 1.00 0.00 C ATOM 689 C SER A 45 -6.624 -21.502 12.805 1.00 0.00 C ATOM 690 O SER A 45 -6.743 -20.296 13.018 1.00 0.00 O ATOM 691 CB SER A 45 -4.284 -22.253 12.387 1.00 0.00 C ATOM 692 OG SER A 45 -4.308 -21.794 13.734 1.00 0.00 O ATOM 0 H SER A 45 -4.948 -20.243 10.867 1.00 0.00 H new ATOM 0 HA SER A 45 -6.032 -22.951 11.341 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.036 -23.314 12.356 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.511 -21.729 11.826 1.00 0.00 H new ATOM 0 HG SER A 45 -3.433 -21.947 14.147 1.00 0.00 H new ATOM 698 N TYR A 46 -7.316 -22.430 13.464 1.00 0.00 N ATOM 699 CA TYR A 46 -8.278 -22.066 14.500 1.00 0.00 C ATOM 700 C TYR A 46 -7.980 -22.817 15.793 1.00 0.00 C ATOM 701 O TYR A 46 -7.425 -23.901 15.713 1.00 0.00 O ATOM 702 CB TYR A 46 -9.698 -22.392 14.033 1.00 0.00 C ATOM 703 CG TYR A 46 -10.486 -21.112 13.893 1.00 0.00 C ATOM 704 CD1 TYR A 46 -11.000 -20.479 15.031 1.00 0.00 C ATOM 705 CD2 TYR A 46 -10.706 -20.560 12.626 1.00 0.00 C ATOM 706 CE1 TYR A 46 -11.732 -19.292 14.902 1.00 0.00 C ATOM 707 CE2 TYR A 46 -11.437 -19.374 12.496 1.00 0.00 C ATOM 708 CZ TYR A 46 -11.951 -18.740 13.634 1.00 0.00 C ATOM 709 OH TYR A 46 -12.672 -17.570 13.506 1.00 0.00 O ATOM 710 OXT TYR A 46 -8.310 -22.295 16.847 1.00 0.00 O ATOM 0 H TYR A 46 -7.229 -23.433 13.300 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.195 -20.995 14.687 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.667 -22.919 13.079 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.185 -23.055 14.748 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -10.832 -20.906 16.009 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -10.311 -21.050 11.748 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -12.127 -18.803 15.780 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -11.605 -18.948 11.518 1.00 0.00 H new ATOM 0 HH TYR A 46 -12.730 -17.324 12.559 1.00 0.00 H new TER 720 TYR A 46