USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=10 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+ -165:sc=-0.00328 (180deg=-0.275) 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 73:sc= 0.813 USER MOD Single : A 11 THR OG1 : rot 76:sc= 0.118 USER MOD Single : A 20 SER OG : rot 94:sc= 0.934 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 66:sc= 1.19 USER MOD Single : A 28 ASN : amide:sc= -0.0712 K(o=-0.071,f=-2.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1.201 30.947 11.332 1.00 0.00 N ATOM 2 CA ALA A 1 2.072 29.742 11.426 1.00 0.00 C ATOM 3 C ALA A 1 1.201 28.490 11.475 1.00 0.00 C ATOM 4 O ALA A 1 1.565 27.448 10.928 1.00 0.00 O ATOM 5 CB ALA A 1 2.929 29.832 12.691 1.00 0.00 C ATOM 0 H1 ALA A 1 1.773 31.767 11.046 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.455 30.782 10.627 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.767 31.134 12.258 1.00 0.00 H new ATOM 0 HA ALA A 1 2.725 29.690 10.554 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.567 28.951 12.762 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.550 30.727 12.647 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.281 29.882 13.566 1.00 0.00 H new ATOM 11 N SER A 2 0.052 28.600 12.134 1.00 0.00 N ATOM 12 CA SER A 2 -0.862 27.471 12.249 1.00 0.00 C ATOM 13 C SER A 2 -1.269 26.968 10.867 1.00 0.00 C ATOM 14 O SER A 2 -1.315 25.763 10.623 1.00 0.00 O ATOM 15 CB SER A 2 -2.109 27.886 13.030 1.00 0.00 C ATOM 16 OG SER A 2 -1.749 28.163 14.377 1.00 0.00 O ATOM 0 H SER A 2 -0.266 29.453 12.593 1.00 0.00 H new ATOM 0 HA SER A 2 -0.352 26.668 12.780 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.561 28.767 12.574 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.854 27.091 12.997 1.00 0.00 H new ATOM 0 HG SER A 2 -2.546 28.431 14.880 1.00 0.00 H new ATOM 22 N LYS A 3 -1.564 27.902 9.967 1.00 0.00 N ATOM 23 CA LYS A 3 -1.966 27.541 8.612 1.00 0.00 C ATOM 24 C LYS A 3 -0.842 26.794 7.902 1.00 0.00 C ATOM 25 O LYS A 3 -1.070 25.753 7.284 1.00 0.00 O ATOM 26 CB LYS A 3 -2.324 28.801 7.822 1.00 0.00 C ATOM 27 CG LYS A 3 -3.003 29.811 8.749 1.00 0.00 C ATOM 28 CD LYS A 3 -3.815 30.804 7.917 1.00 0.00 C ATOM 29 CE LYS A 3 -4.510 31.802 8.846 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.984 31.718 8.653 1.00 0.00 N ATOM 0 H LYS A 3 -1.533 28.905 10.149 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.838 26.890 8.672 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.425 29.238 7.387 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.987 28.548 6.995 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.654 29.293 9.453 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.254 30.341 9.337 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.162 31.332 7.222 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.555 30.273 7.318 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.256 31.587 9.884 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.162 32.813 8.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.456 32.396 9.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.218 31.944 7.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.309 30.755 8.874 1.00 0.00 H new ATOM 44 N GLU A 4 0.369 27.332 7.991 1.00 0.00 N ATOM 45 CA GLU A 4 1.522 26.707 7.352 1.00 0.00 C ATOM 46 C GLU A 4 1.677 25.262 7.817 1.00 0.00 C ATOM 47 O GLU A 4 1.862 24.355 7.006 1.00 0.00 O ATOM 48 CB GLU A 4 2.793 27.489 7.687 1.00 0.00 C ATOM 49 CG GLU A 4 2.865 28.743 6.813 1.00 0.00 C ATOM 50 CD GLU A 4 3.463 28.400 5.453 1.00 0.00 C ATOM 51 OE1 GLU A 4 4.427 27.653 5.422 1.00 0.00 O ATOM 52 OE2 GLU A 4 2.945 28.888 4.460 1.00 0.00 O ATOM 0 H GLU A 4 0.578 28.194 8.496 1.00 0.00 H new ATOM 0 HA GLU A 4 1.362 26.715 6.274 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.795 27.767 8.741 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.671 26.865 7.520 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.868 29.164 6.685 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.472 29.504 7.304 1.00 0.00 H new ATOM 59 N LEU A 5 1.590 25.055 9.129 1.00 0.00 N ATOM 60 CA LEU A 5 1.716 23.716 9.692 1.00 0.00 C ATOM 61 C LEU A 5 0.633 22.795 9.135 1.00 0.00 C ATOM 62 O LEU A 5 0.917 21.676 8.707 1.00 0.00 O ATOM 63 CB LEU A 5 1.606 23.776 11.215 1.00 0.00 C ATOM 64 CG LEU A 5 2.935 24.255 11.804 1.00 0.00 C ATOM 65 CD1 LEU A 5 2.664 25.098 13.053 1.00 0.00 C ATOM 66 CD2 LEU A 5 3.791 23.045 12.182 1.00 0.00 C ATOM 0 H LEU A 5 1.434 25.792 9.816 1.00 0.00 H new ATOM 0 HA LEU A 5 2.692 23.317 9.416 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.802 24.452 11.506 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.354 22.792 11.611 1.00 0.00 H new ATOM 0 HG LEU A 5 3.464 24.858 11.066 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.610 25.440 13.474 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.054 25.960 12.785 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.135 24.495 13.791 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.738 23.386 12.601 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.263 22.442 12.921 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.983 22.444 11.294 1.00 0.00 H new ATOM 78 N GLU A 6 -0.605 23.274 9.145 1.00 0.00 N ATOM 79 CA GLU A 6 -1.721 22.486 8.638 1.00 0.00 C ATOM 80 C GLU A 6 -1.506 22.132 7.172 1.00 0.00 C ATOM 81 O GLU A 6 -1.786 21.010 6.746 1.00 0.00 O ATOM 82 CB GLU A 6 -3.026 23.269 8.791 1.00 0.00 C ATOM 83 CG GLU A 6 -3.440 23.289 10.267 1.00 0.00 C ATOM 84 CD GLU A 6 -4.152 21.987 10.633 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.855 21.462 9.785 1.00 0.00 O ATOM 86 OE2 GLU A 6 -3.982 21.534 11.754 1.00 0.00 O ATOM 0 H GLU A 6 -0.860 24.197 9.496 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.781 21.564 9.216 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.897 24.287 8.425 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.810 22.811 8.188 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.560 23.421 10.897 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.098 24.137 10.456 1.00 0.00 H new ATOM 93 N LEU A 7 -1.008 23.094 6.404 1.00 0.00 N ATOM 94 CA LEU A 7 -0.760 22.874 4.985 1.00 0.00 C ATOM 95 C LEU A 7 0.231 21.731 4.784 1.00 0.00 C ATOM 96 O LEU A 7 0.005 20.833 3.973 1.00 0.00 O ATOM 97 CB LEU A 7 -0.204 24.148 4.346 1.00 0.00 C ATOM 98 CG LEU A 7 -0.173 23.990 2.824 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.104 25.022 2.185 1.00 0.00 C ATOM 100 CD2 LEU A 7 1.253 24.209 2.318 1.00 0.00 C ATOM 0 H LEU A 7 -0.769 24.028 6.738 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.705 22.611 4.509 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.822 25.003 4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.800 24.346 4.721 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.504 22.987 2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.082 24.910 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.121 24.867 2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.773 26.026 2.453 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.276 24.097 1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.584 25.212 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.917 23.474 2.773 1.00 0.00 H new ATOM 112 N ILE A 8 1.333 21.772 5.530 1.00 0.00 N ATOM 113 CA ILE A 8 2.352 20.735 5.425 1.00 0.00 C ATOM 114 C ILE A 8 1.803 19.391 5.895 1.00 0.00 C ATOM 115 O ILE A 8 2.141 18.344 5.340 1.00 0.00 O ATOM 116 CB ILE A 8 3.571 21.114 6.267 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.166 22.423 5.738 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.621 20.006 6.175 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.875 23.159 6.876 1.00 0.00 C ATOM 0 H ILE A 8 1.540 22.506 6.207 1.00 0.00 H new ATOM 0 HA ILE A 8 2.646 20.647 4.379 1.00 0.00 H new ATOM 0 HB ILE A 8 3.269 21.242 7.306 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.869 22.215 4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.378 23.050 5.320 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.489 20.277 6.775 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.199 19.073 6.548 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.924 19.877 5.136 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.298 24.090 6.499 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.159 23.380 7.668 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.673 22.532 7.273 1.00 0.00 H new ATOM 131 N THR A 9 0.956 19.430 6.920 1.00 0.00 N ATOM 132 CA THR A 9 0.366 18.210 7.455 1.00 0.00 C ATOM 133 C THR A 9 -0.501 17.529 6.401 1.00 0.00 C ATOM 134 O THR A 9 -0.402 16.320 6.186 1.00 0.00 O ATOM 135 CB THR A 9 -0.485 18.537 8.684 1.00 0.00 C ATOM 136 OG1 THR A 9 0.349 19.052 9.713 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.185 17.270 9.176 1.00 0.00 C ATOM 0 H THR A 9 0.666 20.286 7.392 1.00 0.00 H new ATOM 0 HA THR A 9 1.171 17.533 7.741 1.00 0.00 H new ATOM 0 HB THR A 9 -1.235 19.282 8.418 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.635 19.960 9.479 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.790 17.505 10.051 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.826 16.878 8.386 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.438 16.522 9.442 1.00 0.00 H new ATOM 145 N LEU A 10 -1.349 18.312 5.743 1.00 0.00 N ATOM 146 CA LEU A 10 -2.227 17.772 4.710 1.00 0.00 C ATOM 147 C LEU A 10 -1.408 17.132 3.593 1.00 0.00 C ATOM 148 O LEU A 10 -1.793 16.101 3.041 1.00 0.00 O ATOM 149 CB LEU A 10 -3.100 18.887 4.132 1.00 0.00 C ATOM 150 CG LEU A 10 -4.271 18.270 3.364 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.497 18.188 4.275 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.597 19.144 2.149 1.00 0.00 C ATOM 0 H LEU A 10 -1.447 19.314 5.904 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.863 17.010 5.161 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.472 19.525 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.509 19.520 3.469 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.000 17.268 3.033 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.330 17.748 3.726 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.266 17.568 5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.770 19.189 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.431 18.707 1.600 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.868 20.146 2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.725 19.202 1.498 1.00 0.00 H new ATOM 164 N THR A 11 -0.280 17.753 3.263 1.00 0.00 N ATOM 165 CA THR A 11 0.585 17.235 2.210 1.00 0.00 C ATOM 166 C THR A 11 1.066 15.830 2.554 1.00 0.00 C ATOM 167 O THR A 11 0.901 14.899 1.769 1.00 0.00 O ATOM 168 CB THR A 11 1.793 18.157 2.025 1.00 0.00 C ATOM 169 OG1 THR A 11 1.362 19.396 1.481 1.00 0.00 O ATOM 170 CG2 THR A 11 2.798 17.502 1.076 1.00 0.00 C ATOM 0 H THR A 11 0.054 18.609 3.706 1.00 0.00 H new ATOM 0 HA THR A 11 0.012 17.195 1.283 1.00 0.00 H new ATOM 0 HB THR A 11 2.269 18.330 2.990 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.935 19.931 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.657 18.160 0.945 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.129 16.552 1.496 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.325 17.327 0.110 1.00 0.00 H new ATOM 178 N VAL A 12 1.658 15.682 3.734 1.00 0.00 N ATOM 179 CA VAL A 12 2.159 14.384 4.169 1.00 0.00 C ATOM 180 C VAL A 12 1.021 13.367 4.241 1.00 0.00 C ATOM 181 O VAL A 12 1.226 12.178 4.006 1.00 0.00 O ATOM 182 CB VAL A 12 2.815 14.513 5.545 1.00 0.00 C ATOM 183 CG1 VAL A 12 3.469 13.184 5.926 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.882 15.610 5.500 1.00 0.00 C ATOM 0 H VAL A 12 1.802 16.439 4.402 1.00 0.00 H new ATOM 0 HA VAL A 12 2.896 14.038 3.444 1.00 0.00 H new ATOM 0 HB VAL A 12 2.057 14.771 6.285 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.936 13.276 6.906 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.711 12.401 5.958 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.226 12.926 5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.350 15.703 6.480 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.639 15.351 4.759 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.418 16.558 5.228 1.00 0.00 H new ATOM 194 N GLY A 13 -0.175 13.844 4.554 1.00 0.00 N ATOM 195 CA GLY A 13 -1.338 12.971 4.652 1.00 0.00 C ATOM 196 C GLY A 13 -1.742 12.447 3.278 1.00 0.00 C ATOM 197 O GLY A 13 -1.977 11.253 3.101 1.00 0.00 O ATOM 0 H GLY A 13 -0.366 14.828 4.744 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.115 12.134 5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.170 13.516 5.097 1.00 0.00 H new ATOM 201 N PHE A 14 -1.801 13.347 2.304 1.00 0.00 N ATOM 202 CA PHE A 14 -2.166 12.968 0.944 1.00 0.00 C ATOM 203 C PHE A 14 -1.049 12.155 0.302 1.00 0.00 C ATOM 204 O PHE A 14 -1.298 11.284 -0.532 1.00 0.00 O ATOM 205 CB PHE A 14 -2.446 14.219 0.105 1.00 0.00 C ATOM 206 CG PHE A 14 -2.665 13.817 -1.334 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.912 13.331 -1.743 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.621 13.934 -2.259 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.116 12.963 -3.079 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.824 13.565 -3.595 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.072 13.079 -4.004 1.00 0.00 C ATOM 0 H PHE A 14 -1.602 14.340 2.429 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.068 12.357 0.985 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.325 14.738 0.487 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.609 14.914 0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.717 13.240 -1.029 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.659 14.309 -1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.079 12.590 -3.395 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.019 13.655 -4.309 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.229 12.794 -5.034 1.00 0.00 H new ATOM 221 N GLY A 15 0.186 12.444 0.703 1.00 0.00 N ATOM 222 CA GLY A 15 1.340 11.728 0.162 1.00 0.00 C ATOM 223 C GLY A 15 1.368 10.289 0.657 1.00 0.00 C ATOM 224 O GLY A 15 1.744 9.374 -0.076 1.00 0.00 O ATOM 0 H GLY A 15 0.413 13.160 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.303 11.741 -0.927 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.259 12.236 0.456 1.00 0.00 H new ATOM 228 N ILE A 16 0.956 10.096 1.911 1.00 0.00 N ATOM 229 CA ILE A 16 0.938 8.754 2.495 1.00 0.00 C ATOM 230 C ILE A 16 -0.193 7.924 1.896 1.00 0.00 C ATOM 231 O ILE A 16 -0.045 6.723 1.677 1.00 0.00 O ATOM 232 CB ILE A 16 0.758 8.849 4.010 1.00 0.00 C ATOM 233 CG1 ILE A 16 2.043 9.395 4.640 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.461 7.463 4.578 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.727 9.984 6.016 1.00 0.00 C ATOM 0 H ILE A 16 0.635 10.838 2.533 1.00 0.00 H new ATOM 0 HA ILE A 16 1.887 8.267 2.272 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.073 9.517 4.237 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.781 8.599 4.735 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.479 10.159 3.997 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.333 7.532 5.658 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.452 7.074 4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.290 6.792 4.353 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.641 10.372 6.464 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.004 10.792 5.908 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.310 9.207 6.657 1.00 0.00 H new ATOM 247 N LEU A 17 -1.317 8.579 1.628 1.00 0.00 N ATOM 248 CA LEU A 17 -2.467 7.891 1.044 1.00 0.00 C ATOM 249 C LEU A 17 -2.128 7.367 -0.345 1.00 0.00 C ATOM 250 O LEU A 17 -2.452 6.231 -0.689 1.00 0.00 O ATOM 251 CB LEU A 17 -3.658 8.848 0.958 1.00 0.00 C ATOM 252 CG LEU A 17 -4.932 8.054 0.663 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.746 7.895 1.948 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.766 8.797 -0.380 1.00 0.00 C ATOM 0 H LEU A 17 -1.458 9.574 1.803 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.726 7.047 1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.767 9.395 1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.488 9.587 0.175 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.664 7.069 0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.653 7.329 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.152 7.363 2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.014 8.879 2.333 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.674 8.231 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.033 9.782 0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.187 8.908 -1.297 1.00 0.00 H new ATOM 266 N ILE A 18 -1.465 8.202 -1.141 1.00 0.00 N ATOM 267 CA ILE A 18 -1.080 7.807 -2.491 1.00 0.00 C ATOM 268 C ILE A 18 -0.116 6.630 -2.454 1.00 0.00 C ATOM 269 O ILE A 18 -0.230 5.696 -3.248 1.00 0.00 O ATOM 270 CB ILE A 18 -0.420 8.986 -3.211 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.463 10.085 -3.455 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.151 8.514 -4.551 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.188 9.827 -4.780 1.00 0.00 C ATOM 0 H ILE A 18 -1.186 9.147 -0.877 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.979 7.507 -3.030 1.00 0.00 H new ATOM 0 HB ILE A 18 0.387 9.382 -2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.181 10.106 -2.635 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.978 11.061 -3.479 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.621 9.354 -5.063 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.893 7.735 -4.376 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.654 8.116 -5.170 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.927 10.610 -4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.466 9.828 -5.596 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.687 8.859 -4.739 1.00 0.00 H new ATOM 285 N PHE A 19 0.830 6.678 -1.521 1.00 0.00 N ATOM 286 CA PHE A 19 1.809 5.603 -1.388 1.00 0.00 C ATOM 287 C PHE A 19 1.125 4.302 -0.982 1.00 0.00 C ATOM 288 O PHE A 19 1.387 3.244 -1.554 1.00 0.00 O ATOM 289 CB PHE A 19 2.856 5.981 -0.337 1.00 0.00 C ATOM 290 CG PHE A 19 4.240 5.786 -0.911 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.721 4.494 -1.154 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.039 6.897 -1.203 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.003 4.313 -1.686 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.322 6.717 -1.736 1.00 0.00 C ATOM 295 CZ PHE A 19 6.803 5.425 -1.977 1.00 0.00 C ATOM 0 H PHE A 19 0.940 7.440 -0.852 1.00 0.00 H new ATOM 0 HA PHE A 19 2.296 5.458 -2.352 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.721 7.018 -0.030 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.730 5.366 0.554 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.103 3.637 -0.931 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.666 7.894 -1.017 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.375 3.316 -1.872 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.939 7.574 -1.961 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.792 5.285 -2.388 1.00 0.00 H new ATOM 305 N SER A 20 0.242 4.388 0.008 1.00 0.00 N ATOM 306 CA SER A 20 -0.475 3.210 0.479 1.00 0.00 C ATOM 307 C SER A 20 -1.330 2.622 -0.638 1.00 0.00 C ATOM 308 O SER A 20 -1.401 1.402 -0.802 1.00 0.00 O ATOM 309 CB SER A 20 -1.368 3.581 1.666 1.00 0.00 C ATOM 310 OG SER A 20 -0.696 4.538 2.474 1.00 0.00 O ATOM 0 H SER A 20 0.008 5.253 0.495 1.00 0.00 H new ATOM 0 HA SER A 20 0.256 2.465 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.315 3.988 1.311 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.602 2.692 2.252 1.00 0.00 H new ATOM 0 HG SER A 20 -0.962 5.441 2.201 1.00 0.00 H new ATOM 316 N LEU A 21 -1.984 3.492 -1.408 1.00 0.00 N ATOM 317 CA LEU A 21 -2.825 3.046 -2.503 1.00 0.00 C ATOM 318 C LEU A 21 -2.015 2.231 -3.503 1.00 0.00 C ATOM 319 O LEU A 21 -2.489 1.223 -4.027 1.00 0.00 O ATOM 320 CB LEU A 21 -3.439 4.258 -3.209 1.00 0.00 C ATOM 321 CG LEU A 21 -4.303 3.784 -4.375 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.662 4.485 -4.330 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.604 4.116 -5.696 1.00 0.00 C ATOM 0 H LEU A 21 -1.944 4.504 -1.289 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.618 2.417 -2.098 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.041 4.835 -2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.651 4.919 -3.571 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.450 2.707 -4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.275 4.144 -5.164 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.162 4.249 -3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.518 5.563 -4.403 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.220 3.778 -6.529 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.456 5.193 -5.768 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.637 3.613 -5.733 1.00 0.00 H new ATOM 335 N ILE A 22 -0.790 2.673 -3.762 1.00 0.00 N ATOM 336 CA ILE A 22 0.078 1.973 -4.704 1.00 0.00 C ATOM 337 C ILE A 22 0.426 0.583 -4.185 1.00 0.00 C ATOM 338 O ILE A 22 0.522 -0.371 -4.959 1.00 0.00 O ATOM 339 CB ILE A 22 1.363 2.773 -4.930 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.015 4.119 -5.580 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.305 1.988 -5.845 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.988 3.966 -7.106 1.00 0.00 C ATOM 0 H ILE A 22 -0.377 3.504 -3.338 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.456 1.871 -5.649 1.00 0.00 H new ATOM 0 HB ILE A 22 1.856 2.947 -3.974 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.046 4.466 -5.223 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.749 4.872 -5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.219 2.561 -6.004 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.551 1.033 -5.381 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.817 1.810 -6.803 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.741 4.924 -7.563 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.967 3.639 -7.456 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.237 3.226 -7.384 1.00 0.00 H new ATOM 354 N VAL A 23 0.610 0.476 -2.876 1.00 0.00 N ATOM 355 CA VAL A 23 0.947 -0.802 -2.263 1.00 0.00 C ATOM 356 C VAL A 23 -0.205 -1.789 -2.422 1.00 0.00 C ATOM 357 O VAL A 23 -0.008 -2.927 -2.846 1.00 0.00 O ATOM 358 CB VAL A 23 1.251 -0.605 -0.775 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.621 -1.950 -0.147 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.418 0.370 -0.619 1.00 0.00 C ATOM 0 H VAL A 23 0.532 1.254 -2.221 1.00 0.00 H new ATOM 0 HA VAL A 23 1.829 -1.203 -2.763 1.00 0.00 H new ATOM 0 HB VAL A 23 0.371 -0.201 -0.274 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.837 -1.810 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.789 -2.645 -0.258 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.501 -2.355 -0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.635 0.511 0.440 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.298 -0.033 -1.120 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.154 1.328 -1.066 1.00 0.00 H new ATOM 370 N THR A 24 -1.411 -1.343 -2.082 1.00 0.00 N ATOM 371 CA THR A 24 -2.589 -2.196 -2.196 1.00 0.00 C ATOM 372 C THR A 24 -2.850 -2.556 -3.654 1.00 0.00 C ATOM 373 O THR A 24 -3.361 -3.636 -3.955 1.00 0.00 O ATOM 374 CB THR A 24 -3.811 -1.479 -1.617 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.627 -1.286 -0.222 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.063 -2.324 -1.857 1.00 0.00 C ATOM 0 H THR A 24 -1.597 -0.405 -1.728 1.00 0.00 H new ATOM 0 HA THR A 24 -2.407 -3.113 -1.635 1.00 0.00 H new ATOM 0 HB THR A 24 -3.930 -0.512 -2.105 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.408 -0.825 0.150 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.932 -1.812 -1.444 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.203 -2.471 -2.928 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.947 -3.292 -1.370 1.00 0.00 H new ATOM 384 N TYR A 25 -2.501 -1.644 -4.556 1.00 0.00 N ATOM 385 CA TYR A 25 -2.704 -1.877 -5.981 1.00 0.00 C ATOM 386 C TYR A 25 -1.778 -2.979 -6.482 1.00 0.00 C ATOM 387 O TYR A 25 -2.224 -3.929 -7.130 1.00 0.00 O ATOM 388 CB TYR A 25 -2.439 -0.587 -6.764 1.00 0.00 C ATOM 389 CG TYR A 25 -2.621 -0.849 -8.240 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.905 -1.044 -8.762 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.506 -0.893 -9.084 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.073 -1.285 -10.132 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.674 -1.134 -10.454 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.957 -1.330 -10.977 1.00 0.00 C ATOM 395 OH TYR A 25 -3.124 -1.568 -12.326 1.00 0.00 O ATOM 0 H TYR A 25 -2.080 -0.744 -4.328 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.737 -2.190 -6.135 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.121 0.197 -6.436 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.427 -0.231 -6.569 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.765 -1.009 -8.110 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.516 -0.741 -8.680 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.063 -1.436 -10.536 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.814 -1.168 -11.106 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.250 -1.566 -12.769 1.00 0.00 H new ATOM 405 N CYS A 26 -0.490 -2.846 -6.181 1.00 0.00 N ATOM 406 CA CYS A 26 0.490 -3.836 -6.609 1.00 0.00 C ATOM 407 C CYS A 26 0.127 -5.214 -6.069 1.00 0.00 C ATOM 408 O CYS A 26 0.369 -6.232 -6.718 1.00 0.00 O ATOM 409 CB CYS A 26 1.883 -3.440 -6.112 1.00 0.00 C ATOM 410 SG CYS A 26 2.304 -1.798 -6.746 1.00 0.00 S ATOM 0 H CYS A 26 -0.103 -2.068 -5.646 1.00 0.00 H new ATOM 0 HA CYS A 26 0.491 -3.874 -7.698 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.905 -3.438 -5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.621 -4.170 -6.444 1.00 0.00 H new ATOM 0 HG CYS A 26 1.505 -0.914 -6.227 1.00 0.00 H new ATOM 416 N ILE A 27 -0.460 -5.239 -4.873 1.00 0.00 N ATOM 417 CA ILE A 27 -0.856 -6.501 -4.256 1.00 0.00 C ATOM 418 C ILE A 27 -2.043 -7.108 -4.995 1.00 0.00 C ATOM 419 O ILE A 27 -2.024 -8.282 -5.365 1.00 0.00 O ATOM 420 CB ILE A 27 -1.230 -6.269 -2.790 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.022 -5.876 -2.004 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.819 -7.553 -2.204 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.390 -5.192 -0.698 1.00 0.00 C ATOM 0 H ILE A 27 -0.669 -4.409 -4.318 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.015 -7.192 -4.312 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.968 -5.470 -2.724 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.623 -6.760 -1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.642 -5.205 -2.599 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.085 -7.388 -1.160 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.710 -7.834 -2.766 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.082 -8.354 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.502 -4.912 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.973 -4.299 -0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.992 -5.878 -0.102 1.00 0.00 H new ATOM 435 N ASN A 28 -3.077 -6.300 -5.212 1.00 0.00 N ATOM 436 CA ASN A 28 -4.267 -6.769 -5.913 1.00 0.00 C ATOM 437 C ASN A 28 -3.879 -7.525 -7.180 1.00 0.00 C ATOM 438 O ASN A 28 -4.371 -8.621 -7.439 1.00 0.00 O ATOM 439 CB ASN A 28 -5.159 -5.582 -6.279 1.00 0.00 C ATOM 440 CG ASN A 28 -5.833 -5.031 -5.027 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.535 -5.470 -3.917 1.00 0.00 O ATOM 442 ND2 ASN A 28 -6.730 -4.090 -5.141 1.00 0.00 N ATOM 0 H ASN A 28 -3.115 -5.325 -4.915 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.812 -7.444 -5.253 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.564 -4.802 -6.755 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.914 -5.893 -7.002 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.186 -3.717 -4.309 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.975 -3.728 -6.063 1.00 0.00 H new ATOM 449 N ALA A 29 -2.989 -6.929 -7.969 1.00 0.00 N ATOM 450 CA ALA A 29 -2.541 -7.556 -9.206 1.00 0.00 C ATOM 451 C ALA A 29 -1.850 -8.885 -8.917 1.00 0.00 C ATOM 452 O ALA A 29 -2.194 -9.915 -9.498 1.00 0.00 O ATOM 453 CB ALA A 29 -1.575 -6.626 -9.944 1.00 0.00 C ATOM 0 H ALA A 29 -2.568 -6.021 -7.775 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.414 -7.743 -9.831 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.245 -7.102 -10.867 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.080 -5.689 -10.179 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.711 -6.423 -9.312 1.00 0.00 H new ATOM 459 N LYS A 30 -0.877 -8.853 -8.019 1.00 0.00 N ATOM 460 CA LYS A 30 -0.142 -10.061 -7.657 1.00 0.00 C ATOM 461 C LYS A 30 -1.096 -11.131 -7.135 1.00 0.00 C ATOM 462 O LYS A 30 -0.779 -12.320 -7.148 1.00 0.00 O ATOM 463 CB LYS A 30 0.901 -9.740 -6.585 1.00 0.00 C ATOM 464 CG LYS A 30 1.924 -8.752 -7.147 1.00 0.00 C ATOM 465 CD LYS A 30 3.214 -9.497 -7.498 1.00 0.00 C ATOM 466 CE LYS A 30 4.092 -8.609 -8.382 1.00 0.00 C ATOM 467 NZ LYS A 30 3.870 -8.959 -9.814 1.00 0.00 N ATOM 0 H LYS A 30 -0.577 -8.010 -7.529 1.00 0.00 H new ATOM 0 HA LYS A 30 0.359 -10.438 -8.548 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.416 -9.316 -5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.401 -10.654 -6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.522 -8.261 -8.033 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.130 -7.970 -6.416 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.750 -9.766 -6.588 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.980 -10.427 -8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.854 -7.559 -8.212 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.142 -8.744 -8.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.467 -8.356 -10.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.118 -9.957 -9.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.870 -8.809 -10.057 1.00 0.00 H new ATOM 481 N ALA A 31 -2.265 -10.700 -6.673 1.00 0.00 N ATOM 482 CA ALA A 31 -3.258 -11.627 -6.147 1.00 0.00 C ATOM 483 C ALA A 31 -4.147 -12.160 -7.269 1.00 0.00 C ATOM 484 O ALA A 31 -4.569 -13.315 -7.255 1.00 0.00 O ATOM 485 CB ALA A 31 -4.122 -10.928 -5.097 1.00 0.00 C ATOM 0 H ALA A 31 -2.546 -9.720 -6.652 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.734 -12.465 -5.687 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.862 -11.629 -4.709 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.490 -10.578 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.631 -10.078 -5.552 1.00 0.00 H new ATOM 491 N ASP A 32 -4.429 -11.309 -8.240 1.00 0.00 N ATOM 492 CA ASP A 32 -5.269 -11.700 -9.367 1.00 0.00 C ATOM 493 C ASP A 32 -4.545 -12.706 -10.260 1.00 0.00 C ATOM 494 O ASP A 32 -5.171 -13.549 -10.907 1.00 0.00 O ATOM 495 CB ASP A 32 -5.658 -10.468 -10.187 1.00 0.00 C ATOM 496 CG ASP A 32 -6.515 -9.529 -9.348 1.00 0.00 C ATOM 497 OD1 ASP A 32 -7.599 -9.932 -8.959 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.074 -8.418 -9.104 1.00 0.00 O ATOM 0 H ASP A 32 -4.092 -10.347 -8.274 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.170 -12.170 -8.973 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.761 -9.949 -10.526 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.206 -10.773 -11.079 1.00 0.00 H new ATOM 503 N VAL A 33 -3.224 -12.607 -10.285 1.00 0.00 N ATOM 504 CA VAL A 33 -2.413 -13.510 -11.100 1.00 0.00 C ATOM 505 C VAL A 33 -2.696 -14.962 -10.724 1.00 0.00 C ATOM 506 O VAL A 33 -2.205 -15.885 -11.364 1.00 0.00 O ATOM 507 CB VAL A 33 -0.929 -13.206 -10.909 1.00 0.00 C ATOM 508 CG1 VAL A 33 -0.093 -14.268 -11.623 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.613 -11.829 -11.496 1.00 0.00 C ATOM 0 H VAL A 33 -2.691 -11.917 -9.756 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.674 -13.358 -12.147 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.691 -13.213 -9.845 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.966 -14.050 -11.486 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.318 -15.250 -11.206 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.330 -14.263 -12.687 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.446 -11.610 -11.361 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.852 -11.823 -12.560 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.208 -11.071 -10.987 1.00 0.00 H new ATOM 519 N LEU A 34 -3.483 -15.153 -9.668 1.00 0.00 N ATOM 520 CA LEU A 34 -3.823 -16.496 -9.211 1.00 0.00 C ATOM 521 C LEU A 34 -5.120 -16.972 -9.850 1.00 0.00 C ATOM 522 O LEU A 34 -5.192 -18.080 -10.379 1.00 0.00 O ATOM 523 CB LEU A 34 -3.960 -16.511 -7.689 1.00 0.00 C ATOM 524 CG LEU A 34 -2.574 -16.440 -7.044 1.00 0.00 C ATOM 525 CD1 LEU A 34 -1.833 -15.201 -7.548 1.00 0.00 C ATOM 526 CD2 LEU A 34 -2.728 -16.355 -5.526 1.00 0.00 C ATOM 0 H LEU A 34 -3.894 -14.400 -9.117 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.022 -17.172 -9.508 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.568 -15.668 -7.361 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.474 -17.418 -7.370 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.006 -17.332 -7.308 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.847 -15.154 -7.086 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.724 -15.257 -8.631 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.399 -14.307 -7.286 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.743 -16.304 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.297 -15.462 -5.267 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.254 -17.238 -5.164 1.00 0.00 H new ATOM 538 N PHE A 35 -6.131 -16.128 -9.792 1.00 0.00 N ATOM 539 CA PHE A 35 -7.435 -16.472 -10.362 1.00 0.00 C ATOM 540 C PHE A 35 -7.417 -16.320 -11.880 1.00 0.00 C ATOM 541 O PHE A 35 -8.397 -16.635 -12.554 1.00 0.00 O ATOM 542 CB PHE A 35 -8.523 -15.573 -9.775 1.00 0.00 C ATOM 543 CG PHE A 35 -8.881 -16.050 -8.386 1.00 0.00 C ATOM 544 CD1 PHE A 35 -7.943 -15.948 -7.350 1.00 0.00 C ATOM 545 CD2 PHE A 35 -10.146 -16.593 -8.134 1.00 0.00 C ATOM 546 CE1 PHE A 35 -8.272 -16.391 -6.064 1.00 0.00 C ATOM 547 CE2 PHE A 35 -10.475 -17.035 -6.847 1.00 0.00 C ATOM 548 CZ PHE A 35 -9.538 -16.934 -5.811 1.00 0.00 C ATOM 0 H PHE A 35 -6.084 -15.205 -9.361 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.650 -17.511 -10.112 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.175 -14.541 -9.737 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.406 -15.588 -10.414 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.967 -15.528 -7.544 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.869 -16.671 -8.933 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.549 -16.314 -5.266 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -11.451 -17.454 -6.653 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.791 -17.275 -4.818 1.00 0.00 H new ATOM 558 N ILE A 36 -6.292 -15.853 -12.401 1.00 0.00 N ATOM 559 CA ILE A 36 -6.141 -15.680 -13.843 1.00 0.00 C ATOM 560 C ILE A 36 -5.186 -16.726 -14.414 1.00 0.00 C ATOM 561 O ILE A 36 -5.488 -17.921 -14.423 1.00 0.00 O ATOM 562 CB ILE A 36 -5.613 -14.280 -14.149 1.00 0.00 C ATOM 563 CG1 ILE A 36 -6.600 -13.239 -13.619 1.00 0.00 C ATOM 564 CG2 ILE A 36 -5.461 -14.110 -15.664 1.00 0.00 C ATOM 565 CD1 ILE A 36 -5.965 -11.849 -13.696 1.00 0.00 C ATOM 0 H ILE A 36 -5.474 -15.588 -11.853 1.00 0.00 H new ATOM 0 HA ILE A 36 -7.118 -15.808 -14.309 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.644 -14.144 -13.669 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.520 -13.263 -14.204 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -6.871 -13.470 -12.589 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.084 -13.111 -15.882 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.760 -14.853 -16.045 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.430 -14.245 -16.144 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.668 -11.106 -13.318 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.058 -11.830 -13.092 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.716 -11.619 -14.732 1.00 0.00 H new ATOM 577 N ALA A 37 -4.040 -16.267 -14.898 1.00 0.00 N ATOM 578 CA ALA A 37 -3.052 -17.162 -15.479 1.00 0.00 C ATOM 579 C ALA A 37 -1.950 -17.476 -14.469 1.00 0.00 C ATOM 580 O ALA A 37 -1.776 -16.758 -13.490 1.00 0.00 O ATOM 581 CB ALA A 37 -2.434 -16.533 -16.729 1.00 0.00 C ATOM 0 H ALA A 37 -3.773 -15.283 -14.899 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.555 -18.089 -15.754 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.696 -17.215 -17.153 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.216 -16.341 -17.464 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.949 -15.594 -16.462 1.00 0.00 H new ATOM 587 N PRO A 38 -1.212 -18.522 -14.698 1.00 0.00 N ATOM 588 CA PRO A 38 -0.101 -18.945 -13.797 1.00 0.00 C ATOM 589 C PRO A 38 1.086 -17.982 -13.857 1.00 0.00 C ATOM 590 O PRO A 38 0.978 -16.884 -14.403 1.00 0.00 O ATOM 591 CB PRO A 38 0.295 -20.327 -14.323 1.00 0.00 C ATOM 592 CG PRO A 38 -0.157 -20.359 -15.743 1.00 0.00 C ATOM 593 CD PRO A 38 -1.354 -19.430 -15.848 1.00 0.00 C ATOM 0 HA PRO A 38 -0.408 -18.956 -12.751 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.372 -20.480 -14.251 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.179 -21.118 -13.743 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.642 -20.035 -16.410 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.428 -21.372 -16.039 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -1.351 -18.882 -16.790 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.292 -19.983 -15.804 1.00 0.00 H new ATOM 601 N ARG A 39 2.214 -18.404 -13.293 1.00 0.00 N ATOM 602 CA ARG A 39 3.411 -17.572 -13.288 1.00 0.00 C ATOM 603 C ARG A 39 3.859 -17.273 -14.716 1.00 0.00 C ATOM 604 O ARG A 39 3.699 -18.106 -15.608 1.00 0.00 O ATOM 605 CB ARG A 39 4.539 -18.283 -12.538 1.00 0.00 C ATOM 606 CG ARG A 39 4.578 -19.755 -12.952 1.00 0.00 C ATOM 607 CD ARG A 39 5.895 -20.380 -12.488 1.00 0.00 C ATOM 608 NE ARG A 39 5.985 -21.764 -12.941 1.00 0.00 N ATOM 609 CZ ARG A 39 7.154 -22.390 -13.007 1.00 0.00 C ATOM 610 NH1 ARG A 39 8.248 -21.768 -12.663 1.00 0.00 N ATOM 611 NH2 ARG A 39 7.208 -23.629 -13.416 1.00 0.00 N ATOM 0 H ARG A 39 2.323 -19.310 -12.837 1.00 0.00 H new ATOM 0 HA ARG A 39 3.176 -16.633 -12.786 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.494 -17.807 -12.759 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.383 -18.201 -11.462 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.735 -20.290 -12.514 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.483 -19.842 -14.034 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.735 -19.807 -12.879 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.961 -20.341 -11.401 1.00 0.00 H new ATOM 0 HE ARG A 39 5.135 -22.259 -13.212 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.205 -20.800 -12.343 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.146 -22.249 -12.714 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.352 -24.115 -13.685 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.106 -24.111 -13.467 1.00 0.00 H new ATOM 625 N GLU A 40 4.411 -16.080 -14.920 1.00 0.00 N ATOM 626 CA GLU A 40 4.874 -15.680 -16.240 1.00 0.00 C ATOM 627 C GLU A 40 6.389 -15.500 -16.247 1.00 0.00 C ATOM 628 O GLU A 40 7.014 -15.352 -15.195 1.00 0.00 O ATOM 629 CB GLU A 40 4.198 -14.373 -16.658 1.00 0.00 C ATOM 630 CG GLU A 40 3.345 -13.849 -15.503 1.00 0.00 C ATOM 631 CD GLU A 40 2.734 -12.503 -15.877 1.00 0.00 C ATOM 632 OE1 GLU A 40 1.772 -12.498 -16.628 1.00 0.00 O ATOM 633 OE2 GLU A 40 3.236 -11.496 -15.407 1.00 0.00 O ATOM 0 H GLU A 40 4.547 -15.379 -14.191 1.00 0.00 H new ATOM 0 HA GLU A 40 4.612 -16.465 -16.949 1.00 0.00 H new ATOM 0 HB2 GLU A 40 4.950 -13.634 -16.933 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.576 -14.538 -17.538 1.00 0.00 H new ATOM 0 HG2 GLU A 40 2.556 -14.564 -15.269 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.956 -13.744 -14.607 1.00 0.00 H new ATOM 640 N PRO A 41 6.982 -15.497 -17.409 1.00 0.00 N ATOM 641 CA PRO A 41 8.456 -15.324 -17.564 1.00 0.00 C ATOM 642 C PRO A 41 8.912 -13.915 -17.197 1.00 0.00 C ATOM 643 O PRO A 41 9.976 -13.465 -17.625 1.00 0.00 O ATOM 644 CB PRO A 41 8.703 -15.606 -19.050 1.00 0.00 C ATOM 645 CG PRO A 41 7.400 -15.341 -19.725 1.00 0.00 C ATOM 646 CD PRO A 41 6.314 -15.665 -18.709 1.00 0.00 C ATOM 0 HA PRO A 41 9.015 -15.985 -16.902 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.489 -14.963 -19.447 1.00 0.00 H new ATOM 0 HB3 PRO A 41 9.024 -16.636 -19.206 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.334 -14.301 -20.046 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.293 -15.957 -20.617 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.461 -14.994 -18.809 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.938 -16.680 -18.836 1.00 0.00 H new ATOM 654 N GLY A 42 8.103 -13.225 -16.396 1.00 0.00 N ATOM 655 CA GLY A 42 8.433 -11.871 -15.974 1.00 0.00 C ATOM 656 C GLY A 42 8.320 -10.895 -17.139 1.00 0.00 C ATOM 657 O GLY A 42 7.512 -9.968 -17.109 1.00 0.00 O ATOM 0 H GLY A 42 7.220 -13.581 -16.029 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.764 -11.563 -15.170 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.446 -11.848 -15.572 1.00 0.00 H new ATOM 661 N ALA A 43 9.137 -11.110 -18.166 1.00 0.00 N ATOM 662 CA ALA A 43 9.120 -10.242 -19.338 1.00 0.00 C ATOM 663 C ALA A 43 10.177 -10.681 -20.344 1.00 0.00 C ATOM 664 O ALA A 43 10.360 -10.043 -21.382 1.00 0.00 O ATOM 665 CB ALA A 43 9.381 -8.795 -18.918 1.00 0.00 C ATOM 0 H ALA A 43 9.814 -11.872 -18.211 1.00 0.00 H new ATOM 0 HA ALA A 43 8.138 -10.313 -19.806 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.367 -8.152 -19.798 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.607 -8.473 -18.221 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.356 -8.727 -18.435 1.00 0.00 H new ATOM 671 N VAL A 44 10.869 -11.772 -20.031 1.00 0.00 N ATOM 672 CA VAL A 44 11.907 -12.287 -20.916 1.00 0.00 C ATOM 673 C VAL A 44 11.723 -13.785 -21.139 1.00 0.00 C ATOM 674 O VAL A 44 11.748 -14.572 -20.193 1.00 0.00 O ATOM 675 CB VAL A 44 13.288 -12.024 -20.313 1.00 0.00 C ATOM 676 CG1 VAL A 44 14.369 -12.319 -21.357 1.00 0.00 C ATOM 677 CG2 VAL A 44 13.384 -10.556 -19.884 1.00 0.00 C ATOM 0 H VAL A 44 10.731 -12.313 -19.177 1.00 0.00 H new ATOM 0 HA VAL A 44 11.828 -11.775 -21.875 1.00 0.00 H new ATOM 0 HB VAL A 44 13.434 -12.670 -19.447 1.00 0.00 H new ATOM 0 HG11 VAL A 44 15.352 -12.131 -20.926 1.00 0.00 H new ATOM 0 HG12 VAL A 44 14.302 -13.362 -21.666 1.00 0.00 H new ATOM 0 HG13 VAL A 44 14.224 -11.674 -22.224 1.00 0.00 H new ATOM 0 HG21 VAL A 44 14.367 -10.366 -19.454 1.00 0.00 H new ATOM 0 HG22 VAL A 44 13.237 -9.913 -20.752 1.00 0.00 H new ATOM 0 HG23 VAL A 44 12.616 -10.343 -19.141 1.00 0.00 H new ATOM 687 N SER A 45 11.544 -14.174 -22.398 1.00 0.00 N ATOM 688 CA SER A 45 11.360 -15.579 -22.735 1.00 0.00 C ATOM 689 C SER A 45 12.698 -16.230 -23.074 1.00 0.00 C ATOM 690 O SER A 45 13.578 -15.596 -23.654 1.00 0.00 O ATOM 691 CB SER A 45 10.411 -15.711 -23.926 1.00 0.00 C ATOM 692 OG SER A 45 10.751 -16.872 -24.671 1.00 0.00 O ATOM 0 H SER A 45 11.523 -13.539 -23.196 1.00 0.00 H new ATOM 0 HA SER A 45 10.931 -16.086 -21.871 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.380 -15.777 -23.579 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.478 -14.826 -24.559 1.00 0.00 H new ATOM 0 HG SER A 45 10.143 -16.960 -25.435 1.00 0.00 H new ATOM 698 N TYR A 46 12.842 -17.500 -22.709 1.00 0.00 N ATOM 699 CA TYR A 46 14.076 -18.227 -22.980 1.00 0.00 C ATOM 700 C TYR A 46 13.973 -18.980 -24.304 1.00 0.00 C ATOM 701 O TYR A 46 14.978 -19.519 -24.736 1.00 0.00 O ATOM 702 CB TYR A 46 14.360 -19.217 -21.850 1.00 0.00 C ATOM 703 CG TYR A 46 13.424 -20.397 -21.966 1.00 0.00 C ATOM 704 CD1 TYR A 46 12.107 -20.293 -21.503 1.00 0.00 C ATOM 705 CD2 TYR A 46 13.873 -21.594 -22.536 1.00 0.00 C ATOM 706 CE1 TYR A 46 11.239 -21.387 -21.610 1.00 0.00 C ATOM 707 CE2 TYR A 46 13.005 -22.688 -22.643 1.00 0.00 C ATOM 708 CZ TYR A 46 11.689 -22.584 -22.181 1.00 0.00 C ATOM 709 OH TYR A 46 10.833 -23.662 -22.286 1.00 0.00 O ATOM 710 OXT TYR A 46 12.890 -19.006 -24.865 1.00 0.00 O ATOM 0 H TYR A 46 12.125 -18.043 -22.228 1.00 0.00 H new ATOM 0 HA TYR A 46 14.892 -17.507 -23.045 1.00 0.00 H new ATOM 0 HB2 TYR A 46 15.395 -19.554 -21.900 1.00 0.00 H new ATOM 0 HB3 TYR A 46 14.230 -18.729 -20.884 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.760 -19.369 -21.063 1.00 0.00 H new ATOM 0 HD2 TYR A 46 14.889 -21.674 -22.893 1.00 0.00 H new ATOM 0 HE1 TYR A 46 10.223 -21.308 -21.252 1.00 0.00 H new ATOM 0 HE2 TYR A 46 13.352 -23.612 -23.082 1.00 0.00 H new ATOM 0 HH TYR A 46 11.302 -24.413 -22.706 1.00 0.00 H new TER 720 TYR A 46