USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 10 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.2) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.165 K(o=-0.16,f=-2.1!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc=-0.00172 K(o=-0.0017,f=-0.84) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl -159:sc= -0.0435 (180deg=-0.377) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 4.835 -6.562 -0.957 1.00 32.22 N ATOM 92 CA GLU A 6 5.240 -7.671 -1.813 1.00 4.13 C ATOM 93 C GLU A 6 5.587 -8.902 -0.980 1.00 72.25 C ATOM 94 O GLU A 6 6.610 -9.549 -1.204 1.00 42.22 O ATOM 95 CB GLU A 6 6.441 -7.268 -2.672 1.00 32.32 C ATOM 96 CG GLU A 6 6.517 -8.009 -3.996 1.00 62.13 C ATOM 97 CD GLU A 6 5.645 -7.382 -5.067 1.00 20.04 C ATOM 98 OE1 GLU A 6 5.392 -8.050 -6.091 1.00 42.23 O ATOM 99 OE2 GLU A 6 5.216 -6.224 -4.880 1.00 32.40 O ATOM 0 HA GLU A 6 4.402 -7.919 -2.465 1.00 4.13 H new ATOM 0 HB2 GLU A 6 6.395 -6.197 -2.867 1.00 32.32 H new ATOM 0 HB3 GLU A 6 7.357 -7.450 -2.110 1.00 32.32 H new ATOM 0 HG2 GLU A 6 7.551 -8.027 -4.339 1.00 62.13 H new ATOM 0 HG3 GLU A 6 6.213 -9.045 -3.846 1.00 62.13 H new ATOM 106 N VAL A 7 4.726 -9.220 -0.018 1.00 63.24 N ATOM 107 CA VAL A 7 4.940 -10.374 0.848 1.00 52.54 C ATOM 108 C VAL A 7 5.237 -11.626 0.031 1.00 20.32 C ATOM 109 O VAL A 7 5.973 -12.509 0.474 1.00 51.43 O ATOM 110 CB VAL A 7 3.715 -10.637 1.744 1.00 41.22 C ATOM 111 CG1 VAL A 7 3.634 -9.601 2.855 1.00 54.13 C ATOM 112 CG2 VAL A 7 2.440 -10.643 0.914 1.00 11.44 C ATOM 0 H VAL A 7 3.874 -8.695 0.181 1.00 63.24 H new ATOM 0 HA VAL A 7 5.799 -10.143 1.478 1.00 52.54 H new ATOM 0 HB VAL A 7 3.826 -11.619 2.204 1.00 41.22 H new ATOM 0 HG11 VAL A 7 2.762 -9.803 3.478 1.00 54.13 H new ATOM 0 HG12 VAL A 7 4.536 -9.651 3.465 1.00 54.13 H new ATOM 0 HG13 VAL A 7 3.546 -8.606 2.419 1.00 54.13 H new ATOM 0 HG21 VAL A 7 1.584 -10.830 1.563 1.00 11.44 H new ATOM 0 HG22 VAL A 7 2.320 -9.676 0.425 1.00 11.44 H new ATOM 0 HG23 VAL A 7 2.501 -11.427 0.159 1.00 11.44 H new ATOM 122 N PHE A 8 4.660 -11.698 -1.164 1.00 3.31 N ATOM 123 CA PHE A 8 4.863 -12.843 -2.043 1.00 72.13 C ATOM 124 C PHE A 8 6.346 -13.047 -2.338 1.00 21.45 C ATOM 125 O PHE A 8 6.842 -14.174 -2.331 1.00 12.33 O ATOM 126 CB PHE A 8 4.094 -12.651 -3.352 1.00 15.31 C ATOM 127 CG PHE A 8 4.086 -13.871 -4.228 1.00 14.04 C ATOM 128 CD1 PHE A 8 5.137 -14.126 -5.093 1.00 24.04 C ATOM 129 CD2 PHE A 8 3.026 -14.763 -4.186 1.00 51.31 C ATOM 130 CE1 PHE A 8 5.133 -15.248 -5.900 1.00 24.24 C ATOM 131 CE2 PHE A 8 3.017 -15.887 -4.990 1.00 54.33 C ATOM 132 CZ PHE A 8 4.071 -16.129 -5.849 1.00 30.10 C ATOM 0 H PHE A 8 4.048 -10.977 -1.546 1.00 3.31 H new ATOM 0 HA PHE A 8 4.486 -13.730 -1.534 1.00 72.13 H new ATOM 0 HB2 PHE A 8 3.066 -12.372 -3.122 1.00 15.31 H new ATOM 0 HB3 PHE A 8 4.534 -11.820 -3.904 1.00 15.31 H new ATOM 0 HD1 PHE A 8 5.970 -13.440 -5.138 1.00 24.04 H new ATOM 0 HD2 PHE A 8 2.198 -14.578 -3.518 1.00 51.31 H new ATOM 0 HE1 PHE A 8 5.959 -15.435 -6.570 1.00 24.24 H new ATOM 0 HE2 PHE A 8 2.186 -16.576 -4.947 1.00 54.33 H new ATOM 0 HZ PHE A 8 4.065 -17.006 -6.480 1.00 30.10 H new ATOM 142 N ALA A 9 7.048 -11.949 -2.596 1.00 65.23 N ATOM 143 CA ALA A 9 8.475 -12.007 -2.892 1.00 13.44 C ATOM 144 C ALA A 9 9.285 -12.290 -1.631 1.00 43.14 C ATOM 145 O ALA A 9 10.361 -12.883 -1.696 1.00 25.32 O ATOM 146 CB ALA A 9 8.933 -10.706 -3.535 1.00 61.31 C ATOM 0 H ALA A 9 6.653 -11.009 -2.606 1.00 65.23 H new ATOM 0 HA ALA A 9 8.644 -12.825 -3.592 1.00 13.44 H new ATOM 0 HB1 ALA A 9 10.000 -10.763 -3.751 1.00 61.31 H new ATOM 0 HB2 ALA A 9 8.383 -10.545 -4.462 1.00 61.31 H new ATOM 0 HB3 ALA A 9 8.744 -9.877 -2.853 1.00 61.31 H new ATOM 152 N GLN A 10 8.761 -11.861 -0.488 1.00 25.24 N ATOM 153 CA GLN A 10 9.439 -12.068 0.787 1.00 35.31 C ATOM 154 C GLN A 10 9.594 -13.556 1.085 1.00 3.25 C ATOM 155 O GLN A 10 10.524 -13.966 1.780 1.00 64.33 O ATOM 156 CB GLN A 10 8.663 -11.388 1.917 1.00 44.12 C ATOM 157 CG GLN A 10 8.598 -9.875 1.784 1.00 11.14 C ATOM 158 CD GLN A 10 9.957 -9.252 1.531 1.00 55.02 C ATOM 159 OE1 GLN A 10 10.738 -9.041 2.458 1.00 4.23 O ATOM 160 NE2 GLN A 10 10.245 -8.954 0.269 1.00 23.04 N ATOM 0 H GLN A 10 7.870 -11.369 -0.418 1.00 25.24 H new ATOM 0 HA GLN A 10 10.432 -11.624 0.719 1.00 35.31 H new ATOM 0 HB2 GLN A 10 7.649 -11.786 1.941 1.00 44.12 H new ATOM 0 HB3 GLN A 10 9.128 -11.641 2.870 1.00 44.12 H new ATOM 0 HG2 GLN A 10 7.925 -9.615 0.967 1.00 11.14 H new ATOM 0 HG3 GLN A 10 8.172 -9.452 2.694 1.00 11.14 H new ATOM 0 HE21 GLN A 10 9.567 -9.147 -0.468 1.00 23.04 H new ATOM 0 HE22 GLN A 10 11.144 -8.533 0.037 1.00 23.04 H new ATOM 169 N VAL A 11 8.677 -14.360 0.557 1.00 41.35 N ATOM 170 CA VAL A 11 8.713 -15.802 0.765 1.00 31.25 C ATOM 171 C VAL A 11 9.938 -16.423 0.104 1.00 71.13 C ATOM 172 O VAL A 11 10.535 -17.361 0.632 1.00 32.24 O ATOM 173 CB VAL A 11 7.445 -16.481 0.213 1.00 3.13 C ATOM 174 CG1 VAL A 11 7.492 -17.981 0.460 1.00 31.04 C ATOM 175 CG2 VAL A 11 6.200 -15.868 0.835 1.00 35.22 C ATOM 0 H VAL A 11 7.899 -14.037 -0.018 1.00 41.35 H new ATOM 0 HA VAL A 11 8.764 -15.965 1.842 1.00 31.25 H new ATOM 0 HB VAL A 11 7.404 -16.316 -0.864 1.00 3.13 H new ATOM 0 HG11 VAL A 11 6.588 -18.444 0.063 1.00 31.04 H new ATOM 0 HG12 VAL A 11 8.365 -18.404 -0.037 1.00 31.04 H new ATOM 0 HG13 VAL A 11 7.557 -18.171 1.531 1.00 31.04 H new ATOM 0 HG21 VAL A 11 5.313 -16.359 0.434 1.00 35.22 H new ATOM 0 HG22 VAL A 11 6.231 -16.001 1.916 1.00 35.22 H new ATOM 0 HG23 VAL A 11 6.162 -14.804 0.601 1.00 35.22 H new ATOM 185 N LYS A 12 10.309 -15.893 -1.057 1.00 31.30 N ATOM 186 CA LYS A 12 11.464 -16.393 -1.792 1.00 65.23 C ATOM 187 C LYS A 12 12.764 -15.922 -1.148 1.00 45.15 C ATOM 188 O LYS A 12 13.771 -16.630 -1.172 1.00 33.04 O ATOM 189 CB LYS A 12 11.407 -15.929 -3.250 1.00 22.35 C ATOM 190 CG LYS A 12 12.294 -16.738 -4.180 1.00 41.15 C ATOM 191 CD LYS A 12 11.609 -18.017 -4.632 1.00 2.02 C ATOM 192 CE LYS A 12 12.620 -19.069 -5.062 1.00 2.22 C ATOM 193 NZ LYS A 12 11.973 -20.382 -5.332 1.00 61.43 N ATOM 0 H LYS A 12 9.826 -15.117 -1.509 1.00 31.30 H new ATOM 0 HA LYS A 12 11.438 -17.482 -1.763 1.00 65.23 H new ATOM 0 HB2 LYS A 12 10.377 -15.988 -3.601 1.00 22.35 H new ATOM 0 HB3 LYS A 12 11.702 -14.881 -3.301 1.00 22.35 H new ATOM 0 HG2 LYS A 12 12.554 -16.136 -5.051 1.00 41.15 H new ATOM 0 HG3 LYS A 12 13.227 -16.984 -3.672 1.00 41.15 H new ATOM 0 HD2 LYS A 12 10.997 -18.410 -3.820 1.00 2.02 H new ATOM 0 HD3 LYS A 12 10.936 -17.797 -5.461 1.00 2.02 H new ATOM 0 HE2 LYS A 12 13.139 -18.729 -5.958 1.00 2.22 H new ATOM 0 HE3 LYS A 12 13.373 -19.189 -4.283 1.00 2.22 H new ATOM 0 HZ1 LYS A 12 12.695 -21.072 -5.622 1.00 61.43 H new ATOM 0 HZ2 LYS A 12 11.499 -20.719 -4.470 1.00 61.43 H new ATOM 0 HZ3 LYS A 12 11.272 -20.274 -6.093 1.00 61.43 H new ATOM 207 N GLN A 13 12.735 -14.724 -0.574 1.00 53.30 N ATOM 208 CA GLN A 13 13.911 -14.160 0.077 1.00 43.43 C ATOM 209 C GLN A 13 14.457 -15.112 1.135 1.00 21.14 C ATOM 210 O GLN A 13 15.667 -15.199 1.341 1.00 63.43 O ATOM 211 CB GLN A 13 13.571 -12.811 0.714 1.00 74.23 C ATOM 212 CG GLN A 13 13.276 -11.717 -0.299 1.00 53.14 C ATOM 213 CD GLN A 13 14.519 -10.954 -0.713 1.00 13.01 C ATOM 214 OE1 GLN A 13 15.528 -10.960 -0.008 1.00 23.50 O ATOM 215 NE2 GLN A 13 14.452 -10.291 -1.861 1.00 50.24 N ATOM 0 H GLN A 13 11.910 -14.125 -0.547 1.00 53.30 H new ATOM 0 HA GLN A 13 14.679 -14.012 -0.683 1.00 43.43 H new ATOM 0 HB2 GLN A 13 12.706 -12.934 1.366 1.00 74.23 H new ATOM 0 HB3 GLN A 13 14.403 -12.496 1.344 1.00 74.23 H new ATOM 0 HG2 GLN A 13 12.815 -12.160 -1.182 1.00 53.14 H new ATOM 0 HG3 GLN A 13 12.551 -11.021 0.124 1.00 53.14 H new ATOM 0 HE21 GLN A 13 13.595 -10.314 -2.414 1.00 50.24 H new ATOM 0 HE22 GLN A 13 15.257 -9.759 -2.190 1.00 50.24 H new ATOM 224 N MET A 14 13.556 -15.824 1.805 1.00 42.31 N ATOM 225 CA MET A 14 13.948 -16.771 2.842 1.00 4.32 C ATOM 226 C MET A 14 14.173 -18.160 2.253 1.00 5.34 C ATOM 227 O MET A 14 13.455 -19.106 2.578 1.00 43.31 O ATOM 228 CB MET A 14 12.880 -16.834 3.935 1.00 33.31 C ATOM 229 CG MET A 14 12.935 -15.668 4.908 1.00 41.41 C ATOM 230 SD MET A 14 11.900 -15.926 6.362 1.00 41.44 S ATOM 231 CE MET A 14 11.625 -14.235 6.886 1.00 62.21 C ATOM 0 H MET A 14 12.550 -15.763 1.648 1.00 42.31 H new ATOM 0 HA MET A 14 14.885 -16.426 3.279 1.00 4.32 H new ATOM 0 HB2 MET A 14 11.895 -16.860 3.468 1.00 33.31 H new ATOM 0 HB3 MET A 14 12.995 -17.765 4.490 1.00 33.31 H new ATOM 0 HG2 MET A 14 13.966 -15.512 5.224 1.00 41.41 H new ATOM 0 HG3 MET A 14 12.617 -14.759 4.398 1.00 41.41 H new ATOM 0 HE1 MET A 14 10.999 -14.228 7.778 1.00 62.21 H new ATOM 0 HE2 MET A 14 12.582 -13.763 7.110 1.00 62.21 H new ATOM 0 HE3 MET A 14 11.127 -13.684 6.089 1.00 62.21 H new ATOM 696 N SER A 42 36.072 -67.322 -11.612 1.00 3.03 N ATOM 697 CA SER A 42 34.670 -67.064 -11.308 1.00 34.52 C ATOM 698 C SER A 42 33.855 -68.353 -11.371 1.00 53.31 C ATOM 699 O SER A 42 33.933 -69.103 -12.344 1.00 23.52 O ATOM 700 CB SER A 42 34.095 -66.036 -12.284 1.00 0.35 C ATOM 701 OG SER A 42 34.378 -64.714 -11.857 1.00 22.42 O ATOM 0 HA SER A 42 34.611 -66.665 -10.295 1.00 34.52 H new ATOM 0 HB2 SER A 42 34.514 -66.198 -13.277 1.00 0.35 H new ATOM 0 HB3 SER A 42 33.017 -66.172 -12.367 1.00 0.35 H new ATOM 0 HG SER A 42 34.002 -64.076 -12.498 1.00 22.42 H new ATOM 707 N PHE A 43 33.072 -68.602 -10.327 1.00 31.14 N ATOM 708 CA PHE A 43 32.242 -69.800 -10.262 1.00 4.35 C ATOM 709 C PHE A 43 30.997 -69.646 -11.129 1.00 73.33 C ATOM 710 O PHE A 43 30.474 -70.626 -11.662 1.00 43.22 O ATOM 711 CB PHE A 43 31.837 -70.087 -8.814 1.00 64.33 C ATOM 712 CG PHE A 43 32.991 -70.065 -7.853 1.00 64.52 C ATOM 713 CD1 PHE A 43 34.060 -70.933 -8.013 1.00 33.11 C ATOM 714 CD2 PHE A 43 33.008 -69.177 -6.790 1.00 34.53 C ATOM 715 CE1 PHE A 43 35.123 -70.915 -7.131 1.00 25.45 C ATOM 716 CE2 PHE A 43 34.069 -69.155 -5.904 1.00 54.14 C ATOM 717 CZ PHE A 43 35.127 -70.026 -6.074 1.00 43.32 C ATOM 0 H PHE A 43 32.994 -67.991 -9.514 1.00 31.14 H new ATOM 0 HA PHE A 43 32.826 -70.638 -10.642 1.00 4.35 H new ATOM 0 HB2 PHE A 43 31.098 -69.350 -8.499 1.00 64.33 H new ATOM 0 HB3 PHE A 43 31.354 -71.063 -8.767 1.00 64.33 H new ATOM 0 HD1 PHE A 43 34.062 -71.631 -8.837 1.00 33.11 H new ATOM 0 HD2 PHE A 43 32.183 -68.494 -6.652 1.00 34.53 H new ATOM 0 HE1 PHE A 43 35.950 -71.596 -7.268 1.00 25.45 H new ATOM 0 HE2 PHE A 43 34.070 -68.457 -5.080 1.00 54.14 H new ATOM 0 HZ PHE A 43 35.956 -70.012 -5.382 1.00 43.32 H new ATOM 727 N ILE A 44 30.526 -68.411 -11.265 1.00 64.14 N ATOM 728 CA ILE A 44 29.343 -68.129 -12.068 1.00 71.12 C ATOM 729 C ILE A 44 29.514 -68.635 -13.496 1.00 70.44 C ATOM 730 O ILE A 44 28.535 -68.921 -14.185 1.00 60.00 O ATOM 731 CB ILE A 44 29.033 -66.621 -12.104 1.00 2.21 C ATOM 732 CG1 ILE A 44 30.263 -65.836 -12.564 1.00 64.25 C ATOM 733 CG2 ILE A 44 28.575 -66.142 -10.735 1.00 13.33 C ATOM 734 CD1 ILE A 44 30.010 -64.353 -12.722 1.00 21.20 C ATOM 0 H ILE A 44 30.946 -67.590 -10.829 1.00 64.14 H new ATOM 0 HA ILE A 44 28.511 -68.652 -11.597 1.00 71.12 H new ATOM 0 HB ILE A 44 28.227 -66.448 -12.817 1.00 2.21 H new ATOM 0 HG12 ILE A 44 31.068 -65.984 -11.845 1.00 64.25 H new ATOM 0 HG13 ILE A 44 30.607 -66.241 -13.516 1.00 64.25 H new ATOM 0 HG21 ILE A 44 28.360 -65.074 -10.776 1.00 13.33 H new ATOM 0 HG22 ILE A 44 27.675 -66.683 -10.443 1.00 13.33 H new ATOM 0 HG23 ILE A 44 29.362 -66.325 -10.003 1.00 13.33 H new ATOM 0 HD11 ILE A 44 30.925 -63.861 -13.050 1.00 21.20 H new ATOM 0 HD12 ILE A 44 29.227 -64.194 -13.463 1.00 21.20 H new ATOM 0 HD13 ILE A 44 29.695 -63.934 -11.766 1.00 21.20 H new ATOM 746 N GLU A 45 30.765 -68.746 -13.934 1.00 15.43 N ATOM 747 CA GLU A 45 31.063 -69.219 -15.280 1.00 43.02 C ATOM 748 C GLU A 45 30.463 -70.602 -15.517 1.00 13.35 C ATOM 749 O GLU A 45 30.099 -70.948 -16.640 1.00 71.45 O ATOM 750 CB GLU A 45 32.576 -69.263 -15.505 1.00 41.34 C ATOM 751 CG GLU A 45 32.969 -69.478 -16.957 1.00 64.21 C ATOM 752 CD GLU A 45 34.465 -69.366 -17.179 1.00 63.41 C ATOM 753 OE1 GLU A 45 35.195 -70.296 -16.776 1.00 62.44 O ATOM 754 OE2 GLU A 45 34.906 -68.350 -17.755 1.00 11.33 O ATOM 0 H GLU A 45 31.587 -68.515 -13.376 1.00 15.43 H new ATOM 0 HA GLU A 45 30.617 -68.522 -15.989 1.00 43.02 H new ATOM 0 HB2 GLU A 45 33.015 -68.329 -15.153 1.00 41.34 H new ATOM 0 HB3 GLU A 45 33.002 -70.063 -14.900 1.00 41.34 H new ATOM 0 HG2 GLU A 45 32.630 -70.463 -17.279 1.00 64.21 H new ATOM 0 HG3 GLU A 45 32.457 -68.745 -17.580 1.00 64.21 H new ATOM 761 N ASP A 46 30.363 -71.387 -14.450 1.00 12.13 N ATOM 762 CA ASP A 46 29.806 -72.732 -14.540 1.00 2.24 C ATOM 763 C ASP A 46 28.388 -72.697 -15.100 1.00 52.41 C ATOM 764 O ASP A 46 27.972 -73.603 -15.824 1.00 10.35 O ATOM 765 CB ASP A 46 29.808 -73.401 -13.164 1.00 52.50 C ATOM 766 CG ASP A 46 31.202 -73.780 -12.707 1.00 24.35 C ATOM 767 OD1 ASP A 46 32.082 -72.894 -12.686 1.00 65.23 O ATOM 768 OD2 ASP A 46 31.414 -74.963 -12.368 1.00 34.41 O ATOM 0 H ASP A 46 30.660 -71.115 -13.513 1.00 12.13 H new ATOM 0 HA ASP A 46 30.431 -73.312 -15.219 1.00 2.24 H new ATOM 0 HB2 ASP A 46 29.361 -72.726 -12.434 1.00 52.50 H new ATOM 0 HB3 ASP A 46 29.184 -74.294 -13.197 1.00 52.50 H new ATOM 773 N LEU A 47 27.649 -71.646 -14.761 1.00 2.12 N ATOM 774 CA LEU A 47 26.276 -71.493 -15.229 1.00 42.43 C ATOM 775 C LEU A 47 26.228 -71.389 -16.750 1.00 61.13 C ATOM 776 O LEU A 47 25.365 -71.984 -17.397 1.00 14.12 O ATOM 777 CB LEU A 47 25.638 -70.252 -14.602 1.00 10.11 C ATOM 778 CG LEU A 47 24.426 -70.502 -13.704 1.00 52.00 C ATOM 779 CD1 LEU A 47 23.283 -71.105 -14.506 1.00 31.12 C ATOM 780 CD2 LEU A 47 24.801 -71.409 -12.542 1.00 23.44 C ATOM 0 H LEU A 47 27.978 -70.887 -14.164 1.00 2.12 H new ATOM 0 HA LEU A 47 25.714 -72.376 -14.925 1.00 42.43 H new ATOM 0 HB2 LEU A 47 26.398 -69.734 -14.017 1.00 10.11 H new ATOM 0 HB3 LEU A 47 25.338 -69.578 -15.404 1.00 10.11 H new ATOM 0 HG LEU A 47 24.094 -69.546 -13.300 1.00 52.00 H new ATOM 0 HD11 LEU A 47 22.429 -71.276 -13.850 1.00 31.12 H new ATOM 0 HD12 LEU A 47 22.997 -70.419 -15.303 1.00 31.12 H new ATOM 0 HD13 LEU A 47 23.603 -72.052 -14.940 1.00 31.12 H new ATOM 0 HD21 LEU A 47 23.926 -71.576 -11.914 1.00 23.44 H new ATOM 0 HD22 LEU A 47 25.159 -72.364 -12.927 1.00 23.44 H new ATOM 0 HD23 LEU A 47 25.587 -70.938 -11.952 1.00 23.44 H new ATOM 792 N LEU A 48 27.162 -70.632 -17.316 1.00 72.53 N ATOM 793 CA LEU A 48 27.228 -70.453 -18.763 1.00 11.35 C ATOM 794 C LEU A 48 27.319 -71.798 -19.475 1.00 22.41 C ATOM 795 O LEU A 48 26.675 -72.014 -20.502 1.00 33.15 O ATOM 796 CB LEU A 48 28.431 -69.584 -19.134 1.00 12.33 C ATOM 797 CG LEU A 48 28.150 -68.091 -19.315 1.00 25.44 C ATOM 798 CD1 LEU A 48 28.259 -67.363 -17.984 1.00 53.11 C ATOM 799 CD2 LEU A 48 29.106 -67.489 -20.334 1.00 3.10 C ATOM 0 H LEU A 48 27.883 -70.133 -16.796 1.00 72.53 H new ATOM 0 HA LEU A 48 26.314 -69.954 -19.085 1.00 11.35 H new ATOM 0 HB2 LEU A 48 29.190 -69.699 -18.360 1.00 12.33 H new ATOM 0 HB3 LEU A 48 28.859 -69.968 -20.060 1.00 12.33 H new ATOM 0 HG LEU A 48 27.132 -67.974 -19.688 1.00 25.44 H new ATOM 0 HD11 LEU A 48 28.056 -66.302 -18.132 1.00 53.11 H new ATOM 0 HD12 LEU A 48 27.535 -67.777 -17.283 1.00 53.11 H new ATOM 0 HD13 LEU A 48 29.265 -67.487 -17.582 1.00 53.11 H new ATOM 0 HD21 LEU A 48 28.892 -66.427 -20.450 1.00 3.10 H new ATOM 0 HD22 LEU A 48 30.132 -67.617 -19.990 1.00 3.10 H new ATOM 0 HD23 LEU A 48 28.980 -67.992 -21.293 1.00 3.10 H new ATOM 811 N PHE A 49 28.122 -72.701 -18.922 1.00 63.41 N ATOM 812 CA PHE A 49 28.297 -74.027 -19.504 1.00 31.22 C ATOM 813 C PHE A 49 27.135 -74.943 -19.129 1.00 43.21 C ATOM 814 O PHE A 49 26.765 -75.836 -19.890 1.00 20.13 O ATOM 815 CB PHE A 49 29.617 -74.643 -19.036 1.00 45.52 C ATOM 816 CG PHE A 49 30.830 -73.916 -19.543 1.00 62.05 C ATOM 817 CD1 PHE A 49 31.009 -73.702 -20.901 1.00 32.13 C ATOM 818 CD2 PHE A 49 31.792 -73.447 -18.663 1.00 21.50 C ATOM 819 CE1 PHE A 49 32.123 -73.034 -21.371 1.00 5.52 C ATOM 820 CE2 PHE A 49 32.908 -72.778 -19.127 1.00 45.12 C ATOM 821 CZ PHE A 49 33.075 -72.572 -20.483 1.00 0.22 C ATOM 0 H PHE A 49 28.662 -72.539 -18.072 1.00 63.41 H new ATOM 0 HA PHE A 49 28.318 -73.920 -20.589 1.00 31.22 H new ATOM 0 HB2 PHE A 49 29.638 -74.653 -17.946 1.00 45.52 H new ATOM 0 HB3 PHE A 49 29.661 -75.681 -19.365 1.00 45.52 H new ATOM 0 HD1 PHE A 49 30.268 -74.062 -21.600 1.00 32.13 H new ATOM 0 HD2 PHE A 49 31.668 -73.606 -17.602 1.00 21.50 H new ATOM 0 HE1 PHE A 49 32.250 -72.873 -22.431 1.00 5.52 H new ATOM 0 HE2 PHE A 49 33.650 -72.416 -18.430 1.00 45.12 H new ATOM 0 HZ PHE A 49 33.948 -72.051 -20.848 1.00 0.22 H new ATOM 831 N ASN A 50 26.565 -74.713 -17.951 1.00 21.44 N ATOM 832 CA ASN A 50 25.446 -75.518 -17.473 1.00 42.14 C ATOM 833 C ASN A 50 24.216 -75.315 -18.352 1.00 50.55 C ATOM 834 O ASN A 50 23.359 -76.193 -18.453 1.00 51.44 O ATOM 835 CB ASN A 50 25.115 -75.160 -16.023 1.00 44.41 C ATOM 836 CG ASN A 50 24.377 -76.273 -15.306 1.00 73.45 C ATOM 837 OD1 ASN A 50 23.933 -77.239 -15.928 1.00 13.01 O ATOM 838 ND2 ASN A 50 24.242 -76.143 -13.992 1.00 33.32 N ATOM 0 H ASN A 50 26.859 -73.976 -17.310 1.00 21.44 H new ATOM 0 HA ASN A 50 25.738 -76.567 -17.523 1.00 42.14 H new ATOM 0 HB2 ASN A 50 26.038 -74.936 -15.487 1.00 44.41 H new ATOM 0 HB3 ASN A 50 24.508 -74.255 -16.005 1.00 44.41 H new ATOM 0 HD21 ASN A 50 23.754 -76.861 -13.456 1.00 33.32 H new ATOM 0 HD22 ASN A 50 24.626 -75.325 -13.518 1.00 33.32 H new ATOM 845 N LYS A 51 24.136 -74.150 -18.988 1.00 33.41 N ATOM 846 CA LYS A 51 23.012 -73.830 -19.861 1.00 23.44 C ATOM 847 C LYS A 51 23.353 -74.129 -21.317 1.00 52.43 C ATOM 848 O LYS A 51 22.936 -73.407 -22.223 1.00 52.41 O ATOM 849 CB LYS A 51 22.624 -72.358 -19.708 1.00 22.04 C ATOM 850 CG LYS A 51 21.798 -72.073 -18.465 1.00 44.42 C ATOM 851 CD LYS A 51 20.387 -72.621 -18.595 1.00 43.04 C ATOM 852 CE LYS A 51 19.633 -72.537 -17.277 1.00 70.23 C ATOM 853 NZ LYS A 51 18.165 -72.704 -17.467 1.00 3.13 N ATOM 0 H LYS A 51 24.836 -73.412 -18.915 1.00 33.41 H new ATOM 0 HA LYS A 51 22.167 -74.454 -19.569 1.00 23.44 H new ATOM 0 HB2 LYS A 51 23.530 -71.753 -19.678 1.00 22.04 H new ATOM 0 HB3 LYS A 51 22.061 -72.046 -20.588 1.00 22.04 H new ATOM 0 HG2 LYS A 51 22.283 -72.517 -17.595 1.00 44.42 H new ATOM 0 HG3 LYS A 51 21.757 -70.997 -18.293 1.00 44.42 H new ATOM 0 HD2 LYS A 51 19.848 -72.063 -19.360 1.00 43.04 H new ATOM 0 HD3 LYS A 51 20.428 -73.659 -18.927 1.00 43.04 H new ATOM 0 HE2 LYS A 51 20.001 -73.306 -16.598 1.00 70.23 H new ATOM 0 HE3 LYS A 51 19.831 -71.574 -16.806 1.00 70.23 H new ATOM 0 HZ1 LYS A 51 17.686 -72.641 -16.546 1.00 3.13 H new ATOM 0 HZ2 LYS A 51 17.809 -71.955 -18.095 1.00 3.13 H new ATOM 0 HZ3 LYS A 51 17.974 -73.633 -17.893 1.00 3.13 H new ATOM 897 N LEU A 54 23.586 -77.362 -26.776 1.00 71.43 N ATOM 898 CA LEU A 54 23.884 -78.607 -27.476 1.00 23.32 C ATOM 899 C LEU A 54 23.073 -79.763 -26.900 1.00 21.52 C ATOM 900 O LEU A 54 22.737 -80.712 -27.608 1.00 24.53 O ATOM 901 CB LEU A 54 25.378 -78.922 -27.384 1.00 4.35 C ATOM 902 CG LEU A 54 26.303 -78.040 -28.224 1.00 0.25 C ATOM 903 CD1 LEU A 54 27.734 -78.134 -27.718 1.00 44.14 C ATOM 904 CD2 LEU A 54 26.227 -78.433 -29.692 1.00 34.35 C ATOM 0 HA LEU A 54 23.609 -78.481 -28.523 1.00 23.32 H new ATOM 0 HB2 LEU A 54 25.682 -78.842 -26.340 1.00 4.35 H new ATOM 0 HB3 LEU A 54 25.529 -79.960 -27.682 1.00 4.35 H new ATOM 0 HG LEU A 54 25.973 -77.006 -28.128 1.00 0.25 H new ATOM 0 HD11 LEU A 54 28.378 -77.500 -28.328 1.00 44.14 H new ATOM 0 HD12 LEU A 54 27.776 -77.803 -26.680 1.00 44.14 H new ATOM 0 HD13 LEU A 54 28.076 -79.167 -27.783 1.00 44.14 H new ATOM 0 HD21 LEU A 54 26.892 -77.795 -30.274 1.00 34.35 H new ATOM 0 HD22 LEU A 54 26.531 -79.474 -29.806 1.00 34.35 H new ATOM 0 HD23 LEU A 54 25.204 -78.313 -30.048 1.00 34.35 H new ATOM 916 N ALA A 55 22.760 -79.676 -25.611 1.00 51.42 N ATOM 917 CA ALA A 55 21.984 -80.712 -24.941 1.00 64.12 C ATOM 918 C ALA A 55 20.650 -80.939 -25.643 1.00 14.14 C ATOM 919 O ALA A 55 20.086 -82.032 -25.586 1.00 54.30 O ATOM 920 CB ALA A 55 21.760 -80.343 -23.482 1.00 62.31 C ATOM 0 H ALA A 55 23.032 -78.898 -25.010 1.00 51.42 H new ATOM 0 HA ALA A 55 22.550 -81.642 -24.986 1.00 64.12 H new ATOM 0 HB1 ALA A 55 21.179 -81.126 -22.994 1.00 62.31 H new ATOM 0 HB2 ALA A 55 22.722 -80.239 -22.981 1.00 62.31 H new ATOM 0 HB3 ALA A 55 21.218 -79.399 -23.425 1.00 62.31 H new ATOM 926 N ASP A 56 20.149 -79.900 -26.302 1.00 64.04 N ATOM 927 CA ASP A 56 18.880 -79.986 -27.015 1.00 62.24 C ATOM 928 C ASP A 56 19.051 -80.718 -28.343 1.00 23.22 C ATOM 929 O ASP A 56 18.108 -81.317 -28.859 1.00 40.40 O ATOM 930 CB ASP A 56 18.312 -78.587 -27.260 1.00 20.43 C ATOM 931 CG ASP A 56 17.095 -78.606 -28.164 1.00 22.52 C ATOM 932 OD1 ASP A 56 16.103 -79.277 -27.810 1.00 32.24 O ATOM 933 OD2 ASP A 56 17.135 -77.950 -29.225 1.00 70.12 O ATOM 0 H ASP A 56 20.603 -78.988 -26.357 1.00 64.04 H new ATOM 0 HA ASP A 56 18.182 -80.550 -26.396 1.00 62.24 H new ATOM 0 HB2 ASP A 56 18.045 -78.134 -26.305 1.00 20.43 H new ATOM 0 HB3 ASP A 56 19.083 -77.958 -27.706 1.00 20.43 H new ATOM 938 N ALA A 57 20.261 -80.665 -28.890 1.00 41.14 N ATOM 939 CA ALA A 57 20.556 -81.323 -30.157 1.00 30.40 C ATOM 940 C ALA A 57 20.203 -82.806 -30.100 1.00 45.11 C ATOM 941 O ALA A 57 19.756 -83.386 -31.088 1.00 51.03 O ATOM 942 CB ALA A 57 22.023 -81.141 -30.518 1.00 31.24 C ATOM 0 H ALA A 57 21.053 -80.173 -28.476 1.00 41.14 H new ATOM 0 HA ALA A 57 19.943 -80.859 -30.930 1.00 30.40 H new ATOM 0 HB1 ALA A 57 22.229 -81.638 -31.466 1.00 31.24 H new ATOM 0 HB2 ALA A 57 22.246 -80.078 -30.609 1.00 31.24 H new ATOM 0 HB3 ALA A 57 22.647 -81.577 -29.737 1.00 31.24 H new ATOM 948 N GLY A 58 20.409 -83.414 -28.936 1.00 22.42 N ATOM 949 CA GLY A 58 20.108 -84.825 -28.772 1.00 44.44 C ATOM 950 C GLY A 58 18.676 -85.158 -29.140 1.00 21.35 C ATOM 951 O GLY A 58 18.390 -86.256 -29.617 1.00 74.24 O ATOM 0 H GLY A 58 20.779 -82.955 -28.103 1.00 22.42 H new ATOM 0 HA2 GLY A 58 20.785 -85.412 -29.392 1.00 44.44 H new ATOM 0 HA3 GLY A 58 20.291 -85.115 -27.737 1.00 44.44 H new ATOM 955 N PHE A 59 17.773 -84.210 -28.915 1.00 10.34 N ATOM 956 CA PHE A 59 16.362 -84.409 -29.222 1.00 73.45 C ATOM 957 C PHE A 59 16.142 -84.506 -30.729 1.00 61.04 C ATOM 958 O PHE A 59 15.185 -85.128 -31.189 1.00 70.01 O ATOM 959 CB PHE A 59 15.525 -83.265 -28.646 1.00 62.03 C ATOM 960 CG PHE A 59 14.066 -83.356 -28.992 1.00 44.30 C ATOM 961 CD1 PHE A 59 13.506 -82.492 -29.919 1.00 73.22 C ATOM 962 CD2 PHE A 59 13.256 -84.304 -28.389 1.00 73.14 C ATOM 963 CE1 PHE A 59 12.164 -82.573 -30.240 1.00 34.10 C ATOM 964 CE2 PHE A 59 11.913 -84.390 -28.706 1.00 63.04 C ATOM 965 CZ PHE A 59 11.366 -83.523 -29.632 1.00 2.31 C ATOM 0 H PHE A 59 17.994 -83.295 -28.521 1.00 10.34 H new ATOM 0 HA PHE A 59 16.046 -85.346 -28.765 1.00 73.45 H new ATOM 0 HB2 PHE A 59 15.633 -83.257 -27.561 1.00 62.03 H new ATOM 0 HB3 PHE A 59 15.919 -82.317 -29.013 1.00 62.03 H new ATOM 0 HD1 PHE A 59 14.125 -81.747 -30.396 1.00 73.22 H new ATOM 0 HD2 PHE A 59 13.678 -84.983 -27.663 1.00 73.14 H new ATOM 0 HE1 PHE A 59 11.740 -81.894 -30.965 1.00 34.10 H new ATOM 0 HE2 PHE A 59 11.292 -85.134 -28.230 1.00 63.04 H new ATOM 0 HZ PHE A 59 10.317 -83.588 -29.880 1.00 2.31 H new ATOM 975 N MET A 60 17.036 -83.885 -31.493 1.00 31.45 N ATOM 976 CA MET A 60 16.941 -83.902 -32.948 1.00 14.34 C ATOM 977 C MET A 60 16.805 -85.329 -33.468 1.00 24.34 C ATOM 978 O MET A 60 16.173 -85.569 -34.496 1.00 61.24 O ATOM 979 CB MET A 60 18.170 -83.235 -33.568 1.00 53.30 C ATOM 980 CG MET A 60 17.897 -82.598 -34.921 1.00 45.31 C ATOM 981 SD MET A 60 17.996 -83.781 -36.278 1.00 43.33 S ATOM 982 CE MET A 60 19.764 -84.056 -36.359 1.00 62.21 C ATOM 0 H MET A 60 17.834 -83.364 -31.128 1.00 31.45 H new ATOM 0 HA MET A 60 16.050 -83.344 -33.235 1.00 14.34 H new ATOM 0 HB2 MET A 60 18.543 -82.472 -32.885 1.00 53.30 H new ATOM 0 HB3 MET A 60 18.960 -83.978 -33.678 1.00 53.30 H new ATOM 0 HG2 MET A 60 16.906 -82.144 -34.911 1.00 45.31 H new ATOM 0 HG3 MET A 60 18.614 -81.795 -35.091 1.00 45.31 H new ATOM 0 HE1 MET A 60 20.027 -84.447 -37.342 1.00 62.21 H new ATOM 0 HE2 MET A 60 20.287 -83.114 -36.191 1.00 62.21 H new ATOM 0 HE3 MET A 60 20.056 -84.775 -35.593 1.00 62.21 H new ATOM 992 N LYS A 61 17.404 -86.275 -32.751 1.00 14.55 N ATOM 993 CA LYS A 61 17.350 -87.679 -33.138 1.00 73.13 C ATOM 994 C LYS A 61 15.910 -88.182 -33.163 1.00 53.34 C ATOM 995 O LYS A 61 15.538 -88.983 -34.020 1.00 40.35 O ATOM 996 CB LYS A 61 18.181 -88.528 -32.174 1.00 33.15 C ATOM 997 CG LYS A 61 18.456 -89.933 -32.682 1.00 13.33 C ATOM 998 CD LYS A 61 19.339 -89.916 -33.918 1.00 1.42 C ATOM 999 CE LYS A 61 19.752 -91.321 -34.327 1.00 42.03 C ATOM 1000 NZ LYS A 61 20.814 -91.305 -35.371 1.00 71.03 N ATOM 0 H LYS A 61 17.933 -86.093 -31.898 1.00 14.55 H new ATOM 0 HA LYS A 61 17.765 -87.769 -34.142 1.00 73.13 H new ATOM 0 HB2 LYS A 61 19.130 -88.026 -31.987 1.00 33.15 H new ATOM 0 HB3 LYS A 61 17.661 -88.592 -31.218 1.00 33.15 H new ATOM 0 HG2 LYS A 61 18.938 -90.517 -31.898 1.00 13.33 H new ATOM 0 HG3 LYS A 61 17.513 -90.428 -32.914 1.00 13.33 H new ATOM 0 HD2 LYS A 61 18.806 -89.438 -34.740 1.00 1.42 H new ATOM 0 HD3 LYS A 61 20.228 -89.316 -33.723 1.00 1.42 H new ATOM 0 HE2 LYS A 61 20.111 -91.863 -33.452 1.00 42.03 H new ATOM 0 HE3 LYS A 61 18.882 -91.861 -34.702 1.00 42.03 H new ATOM 0 HZ1 LYS A 61 21.068 -92.282 -35.623 1.00 71.03 H new ATOM 0 HZ2 LYS A 61 20.463 -90.810 -36.216 1.00 71.03 H new ATOM 0 HZ3 LYS A 61 21.654 -90.812 -35.005 1.00 71.03 H new ATOM 1014 N GLN A 62 15.105 -87.705 -32.219 1.00 52.24 N ATOM 1015 CA GLN A 62 13.705 -88.106 -32.135 1.00 65.20 C ATOM 1016 C GLN A 62 12.860 -87.350 -33.154 1.00 52.41 C ATOM 1017 O GLN A 62 11.819 -87.837 -33.595 1.00 54.54 O ATOM 1018 CB GLN A 62 13.167 -87.861 -30.725 1.00 13.44 C ATOM 1019 CG GLN A 62 12.151 -88.897 -30.272 1.00 63.51 C ATOM 1020 CD GLN A 62 11.188 -88.357 -29.234 1.00 1.22 C ATOM 1021 OE1 GLN A 62 11.549 -88.173 -28.071 1.00 63.40 O ATOM 1022 NE2 GLN A 62 9.954 -88.098 -29.649 1.00 53.11 N ATOM 0 H GLN A 62 15.398 -87.041 -31.502 1.00 52.24 H new ATOM 0 HA GLN A 62 13.644 -89.171 -32.359 1.00 65.20 H new ATOM 0 HB2 GLN A 62 14.001 -87.852 -30.024 1.00 13.44 H new ATOM 0 HB3 GLN A 62 12.708 -86.873 -30.687 1.00 13.44 H new ATOM 0 HG2 GLN A 62 11.587 -89.249 -31.136 1.00 63.51 H new ATOM 0 HG3 GLN A 62 12.676 -89.759 -29.861 1.00 63.51 H new ATOM 0 HE21 GLN A 62 9.697 -88.265 -30.622 1.00 53.11 H new ATOM 0 HE22 GLN A 62 9.262 -87.732 -28.995 1.00 53.11 H new ATOM 1031 N TYR A 63 13.314 -86.157 -33.523 1.00 73.11 N ATOM 1032 CA TYR A 63 12.597 -85.332 -34.488 1.00 42.22 C ATOM 1033 C TYR A 63 12.327 -86.107 -35.774 1.00 21.30 C ATOM 1034 O TYR A 63 11.297 -85.920 -36.421 1.00 23.44 O ATOM 1035 CB TYR A 63 13.397 -84.066 -34.801 1.00 52.14 C ATOM 1036 CG TYR A 63 12.675 -83.105 -35.719 1.00 72.20 C ATOM 1037 CD1 TYR A 63 13.114 -82.894 -37.020 1.00 43.02 C ATOM 1038 CD2 TYR A 63 11.554 -82.408 -35.285 1.00 23.12 C ATOM 1039 CE1 TYR A 63 12.458 -82.017 -37.862 1.00 44.31 C ATOM 1040 CE2 TYR A 63 10.891 -81.530 -36.120 1.00 63.11 C ATOM 1041 CZ TYR A 63 11.347 -81.338 -37.408 1.00 2.44 C ATOM 1042 OH TYR A 63 10.690 -80.463 -38.242 1.00 43.33 O ATOM 0 H TYR A 63 14.175 -85.740 -33.169 1.00 73.11 H new ATOM 0 HA TYR A 63 11.640 -85.051 -34.048 1.00 42.22 H new ATOM 0 HB2 TYR A 63 13.633 -83.555 -33.867 1.00 52.14 H new ATOM 0 HB3 TYR A 63 14.345 -84.349 -35.258 1.00 52.14 H new ATOM 0 HD1 TYR A 63 13.983 -83.425 -37.379 1.00 43.02 H new ATOM 0 HD2 TYR A 63 11.195 -82.555 -34.277 1.00 23.12 H new ATOM 0 HE1 TYR A 63 12.813 -81.864 -38.870 1.00 44.31 H new ATOM 0 HE2 TYR A 63 10.021 -80.997 -35.767 1.00 63.11 H new ATOM 0 HH TYR A 63 9.928 -80.069 -37.768 1.00 43.33 H new ATOM 1052 N GLY A 64 13.262 -86.980 -36.138 1.00 75.43 N ATOM 1053 CA GLY A 64 13.107 -87.772 -37.344 1.00 72.44 C ATOM 1054 C GLY A 64 12.431 -89.103 -37.081 1.00 72.43 C ATOM 1055 O GLY A 64 12.974 -89.954 -36.377 1.00 42.40 O ATOM 0 H GLY A 64 14.123 -87.153 -35.619 1.00 75.43 H new ATOM 0 HA2 GLY A 64 12.523 -87.209 -38.072 1.00 72.44 H new ATOM 0 HA3 GLY A 64 14.087 -87.947 -37.788 1.00 72.44 H new