USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=5 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=-0.00776 K(o=-0.0078,f=-0.95) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.0532 X(o=-0.053,f=0) USER MOD Single : A 14 MET CE :methyl -162:sc= -0.218 (180deg=-0.849) USER MOD Single : A 42 SER OG : rot -64:sc= 0.392 USER MOD Single : A 50 ASN : amide:sc= -0.891 K(o=-0.89,f=-3.9) USER MOD Single : A 51 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.195) USER MOD Single : A 60 MET CE :methyl -169:sc= 0 (180deg=-0.154) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.495 X(o=-0.49,f=-0.39) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 5.951 -20.597 3.837 1.00 0.42 N ATOM 92 CA GLU A 6 5.788 -19.588 2.797 1.00 43.21 C ATOM 93 C GLU A 6 7.072 -19.430 1.986 1.00 34.34 C ATOM 94 O GLU A 6 7.099 -18.726 0.977 1.00 62.00 O ATOM 95 CB GLU A 6 5.394 -18.245 3.415 1.00 5.30 C ATOM 96 CG GLU A 6 6.544 -17.533 4.108 1.00 22.24 C ATOM 97 CD GLU A 6 6.076 -16.616 5.222 1.00 63.22 C ATOM 98 OE1 GLU A 6 6.759 -15.603 5.482 1.00 61.25 O ATOM 99 OE2 GLU A 6 5.028 -16.911 5.833 1.00 23.22 O ATOM 0 HA GLU A 6 4.994 -19.919 2.128 1.00 43.21 H new ATOM 0 HB2 GLU A 6 4.995 -17.598 2.634 1.00 5.30 H new ATOM 0 HB3 GLU A 6 4.592 -18.407 4.135 1.00 5.30 H new ATOM 0 HG2 GLU A 6 7.231 -18.274 4.517 1.00 22.24 H new ATOM 0 HG3 GLU A 6 7.102 -16.951 3.374 1.00 22.24 H new ATOM 106 N VAL A 7 8.134 -20.091 2.436 1.00 33.03 N ATOM 107 CA VAL A 7 9.420 -20.026 1.754 1.00 44.42 C ATOM 108 C VAL A 7 9.268 -20.317 0.265 1.00 2.40 C ATOM 109 O VAL A 7 10.026 -19.804 -0.559 1.00 73.33 O ATOM 110 CB VAL A 7 10.428 -21.020 2.360 1.00 64.33 C ATOM 111 CG1 VAL A 7 9.980 -22.453 2.112 1.00 11.53 C ATOM 112 CG2 VAL A 7 11.819 -20.782 1.790 1.00 32.43 C ATOM 0 H VAL A 7 8.128 -20.678 3.270 1.00 33.03 H new ATOM 0 HA VAL A 7 9.797 -19.012 1.886 1.00 44.42 H new ATOM 0 HB VAL A 7 10.469 -20.858 3.437 1.00 64.33 H new ATOM 0 HG11 VAL A 7 10.705 -23.141 2.547 1.00 11.53 H new ATOM 0 HG12 VAL A 7 9.005 -22.614 2.572 1.00 11.53 H new ATOM 0 HG13 VAL A 7 9.909 -22.632 1.039 1.00 11.53 H new ATOM 0 HG21 VAL A 7 12.519 -21.493 2.229 1.00 32.43 H new ATOM 0 HG22 VAL A 7 11.797 -20.916 0.708 1.00 32.43 H new ATOM 0 HG23 VAL A 7 12.139 -19.767 2.024 1.00 32.43 H new ATOM 122 N PHE A 8 8.283 -21.142 -0.073 1.00 64.32 N ATOM 123 CA PHE A 8 8.031 -21.503 -1.464 1.00 3.55 C ATOM 124 C PHE A 8 7.853 -20.256 -2.325 1.00 2.42 C ATOM 125 O PHE A 8 8.186 -20.254 -3.510 1.00 15.04 O ATOM 126 CB PHE A 8 6.788 -22.388 -1.566 1.00 31.44 C ATOM 127 CG PHE A 8 5.498 -21.622 -1.492 1.00 22.00 C ATOM 128 CD1 PHE A 8 4.650 -21.561 -2.586 1.00 33.14 C ATOM 129 CD2 PHE A 8 5.135 -20.962 -0.329 1.00 74.11 C ATOM 130 CE1 PHE A 8 3.462 -20.857 -2.521 1.00 70.01 C ATOM 131 CE2 PHE A 8 3.948 -20.257 -0.259 1.00 1.05 C ATOM 132 CZ PHE A 8 3.111 -20.203 -1.356 1.00 63.32 C ATOM 0 H PHE A 8 7.646 -21.573 0.597 1.00 64.32 H new ATOM 0 HA PHE A 8 8.894 -22.057 -1.832 1.00 3.55 H new ATOM 0 HB2 PHE A 8 6.820 -22.939 -2.506 1.00 31.44 H new ATOM 0 HB3 PHE A 8 6.810 -23.125 -0.763 1.00 31.44 H new ATOM 0 HD1 PHE A 8 4.920 -22.069 -3.500 1.00 33.14 H new ATOM 0 HD2 PHE A 8 5.786 -20.999 0.532 1.00 74.11 H new ATOM 0 HE1 PHE A 8 2.809 -20.818 -3.380 1.00 70.01 H new ATOM 0 HE2 PHE A 8 3.675 -19.748 0.654 1.00 1.05 H new ATOM 0 HZ PHE A 8 2.184 -19.651 -1.303 1.00 63.32 H new ATOM 142 N ALA A 9 7.326 -19.196 -1.720 1.00 31.33 N ATOM 143 CA ALA A 9 7.105 -17.943 -2.430 1.00 14.44 C ATOM 144 C ALA A 9 8.350 -17.064 -2.393 1.00 1.53 C ATOM 145 O ALA A 9 8.514 -16.169 -3.222 1.00 71.53 O ATOM 146 CB ALA A 9 5.916 -17.202 -1.835 1.00 72.10 C ATOM 0 H ALA A 9 7.044 -19.181 -0.740 1.00 31.33 H new ATOM 0 HA ALA A 9 6.889 -18.178 -3.472 1.00 14.44 H new ATOM 0 HB1 ALA A 9 5.762 -16.268 -2.375 1.00 72.10 H new ATOM 0 HB2 ALA A 9 5.023 -17.821 -1.919 1.00 72.10 H new ATOM 0 HB3 ALA A 9 6.110 -16.986 -0.784 1.00 72.10 H new ATOM 152 N GLN A 10 9.224 -17.324 -1.426 1.00 11.34 N ATOM 153 CA GLN A 10 10.454 -16.554 -1.281 1.00 31.22 C ATOM 154 C GLN A 10 11.498 -17.000 -2.299 1.00 60.11 C ATOM 155 O GLN A 10 12.423 -16.255 -2.622 1.00 51.35 O ATOM 156 CB GLN A 10 11.010 -16.704 0.136 1.00 0.43 C ATOM 157 CG GLN A 10 9.964 -16.517 1.223 1.00 11.53 C ATOM 158 CD GLN A 10 9.373 -15.120 1.231 1.00 25.30 C ATOM 159 OE1 GLN A 10 8.587 -14.761 0.354 1.00 64.32 O ATOM 160 NE2 GLN A 10 9.750 -14.324 2.224 1.00 11.44 N ATOM 0 H GLN A 10 9.103 -18.061 -0.732 1.00 11.34 H new ATOM 0 HA GLN A 10 10.220 -15.505 -1.463 1.00 31.22 H new ATOM 0 HB2 GLN A 10 11.456 -17.693 0.239 1.00 0.43 H new ATOM 0 HB3 GLN A 10 11.809 -15.977 0.283 1.00 0.43 H new ATOM 0 HG2 GLN A 10 9.165 -17.245 1.082 1.00 11.53 H new ATOM 0 HG3 GLN A 10 10.414 -16.722 2.194 1.00 11.53 H new ATOM 0 HE21 GLN A 10 10.404 -14.663 2.930 1.00 11.44 H new ATOM 0 HE22 GLN A 10 9.386 -13.373 2.282 1.00 11.44 H new ATOM 169 N VAL A 11 11.344 -18.221 -2.801 1.00 60.24 N ATOM 170 CA VAL A 11 12.273 -18.767 -3.784 1.00 1.52 C ATOM 171 C VAL A 11 12.468 -17.804 -4.950 1.00 11.34 C ATOM 172 O VAL A 11 13.532 -17.767 -5.569 1.00 34.24 O ATOM 173 CB VAL A 11 11.783 -20.122 -4.328 1.00 3.32 C ATOM 174 CG1 VAL A 11 11.527 -21.094 -3.187 1.00 34.13 C ATOM 175 CG2 VAL A 11 10.532 -19.935 -5.172 1.00 74.31 C ATOM 0 H VAL A 11 10.585 -18.851 -2.543 1.00 60.24 H new ATOM 0 HA VAL A 11 13.225 -18.912 -3.273 1.00 1.52 H new ATOM 0 HB VAL A 11 12.562 -20.543 -4.963 1.00 3.32 H new ATOM 0 HG11 VAL A 11 11.181 -22.046 -3.590 1.00 34.13 H new ATOM 0 HG12 VAL A 11 12.450 -21.250 -2.628 1.00 34.13 H new ATOM 0 HG13 VAL A 11 10.766 -20.684 -2.523 1.00 34.13 H new ATOM 0 HG21 VAL A 11 10.199 -20.902 -5.549 1.00 74.31 H new ATOM 0 HG22 VAL A 11 9.744 -19.492 -4.562 1.00 74.31 H new ATOM 0 HG23 VAL A 11 10.754 -19.276 -6.011 1.00 74.31 H new ATOM 185 N LYS A 12 11.433 -17.024 -5.245 1.00 5.44 N ATOM 186 CA LYS A 12 11.490 -16.058 -6.335 1.00 55.34 C ATOM 187 C LYS A 12 12.176 -14.771 -5.888 1.00 13.00 C ATOM 188 O LYS A 12 12.858 -14.116 -6.675 1.00 10.51 O ATOM 189 CB LYS A 12 10.079 -15.747 -6.842 1.00 2.34 C ATOM 190 CG LYS A 12 9.259 -14.907 -5.878 1.00 53.42 C ATOM 191 CD LYS A 12 7.792 -15.304 -5.902 1.00 2.04 C ATOM 192 CE LYS A 12 7.081 -14.740 -7.122 1.00 44.03 C ATOM 193 NZ LYS A 12 6.961 -15.750 -8.210 1.00 33.12 N ATOM 0 H LYS A 12 10.545 -17.042 -4.744 1.00 5.44 H new ATOM 0 HA LYS A 12 12.073 -16.496 -7.145 1.00 55.34 H new ATOM 0 HB2 LYS A 12 10.151 -15.224 -7.796 1.00 2.34 H new ATOM 0 HB3 LYS A 12 9.555 -16.684 -7.031 1.00 2.34 H new ATOM 0 HG2 LYS A 12 9.652 -15.023 -4.868 1.00 53.42 H new ATOM 0 HG3 LYS A 12 9.356 -13.853 -6.139 1.00 53.42 H new ATOM 0 HD2 LYS A 12 7.708 -16.391 -5.901 1.00 2.04 H new ATOM 0 HD3 LYS A 12 7.302 -14.946 -4.996 1.00 2.04 H new ATOM 0 HE2 LYS A 12 6.088 -14.394 -6.836 1.00 44.03 H new ATOM 0 HE3 LYS A 12 7.627 -13.872 -7.491 1.00 44.03 H new ATOM 0 HZ1 LYS A 12 6.471 -15.327 -9.024 1.00 33.12 H new ATOM 0 HZ2 LYS A 12 7.910 -16.061 -8.501 1.00 33.12 H new ATOM 0 HZ3 LYS A 12 6.419 -16.568 -7.866 1.00 33.12 H new ATOM 207 N GLN A 13 11.991 -14.417 -4.620 1.00 71.12 N ATOM 208 CA GLN A 13 12.593 -13.209 -4.069 1.00 44.03 C ATOM 209 C GLN A 13 14.104 -13.210 -4.279 1.00 40.43 C ATOM 210 O GLN A 13 14.705 -12.166 -4.533 1.00 64.30 O ATOM 211 CB GLN A 13 12.274 -13.089 -2.578 1.00 50.22 C ATOM 212 CG GLN A 13 10.814 -12.776 -2.292 1.00 61.11 C ATOM 213 CD GLN A 13 10.615 -12.092 -0.954 1.00 42.41 C ATOM 214 OE1 GLN A 13 9.877 -11.112 -0.849 1.00 14.04 O ATOM 215 NE2 GLN A 13 11.275 -12.605 0.078 1.00 72.13 N ATOM 0 H GLN A 13 11.429 -14.949 -3.956 1.00 71.12 H new ATOM 0 HA GLN A 13 12.172 -12.351 -4.594 1.00 44.03 H new ATOM 0 HB2 GLN A 13 12.541 -14.022 -2.081 1.00 50.22 H new ATOM 0 HB3 GLN A 13 12.897 -12.307 -2.143 1.00 50.22 H new ATOM 0 HG2 GLN A 13 10.421 -12.138 -3.084 1.00 61.11 H new ATOM 0 HG3 GLN A 13 10.237 -13.701 -2.312 1.00 61.11 H new ATOM 0 HE21 GLN A 13 11.876 -13.418 -0.054 1.00 72.13 H new ATOM 0 HE22 GLN A 13 11.181 -12.186 1.003 1.00 72.13 H new ATOM 224 N MET A 14 14.711 -14.387 -4.171 1.00 50.03 N ATOM 225 CA MET A 14 16.152 -14.523 -4.350 1.00 51.34 C ATOM 226 C MET A 14 16.479 -15.722 -5.235 1.00 42.40 C ATOM 227 O MET A 14 16.337 -16.871 -4.817 1.00 1.12 O ATOM 228 CB MET A 14 16.844 -14.671 -2.994 1.00 42.32 C ATOM 229 CG MET A 14 16.157 -15.658 -2.065 1.00 73.35 C ATOM 230 SD MET A 14 16.945 -15.754 -0.447 1.00 23.12 S ATOM 231 CE MET A 14 18.644 -16.073 -0.916 1.00 61.32 C ATOM 0 H MET A 14 14.228 -15.260 -3.960 1.00 50.03 H new ATOM 0 HA MET A 14 16.519 -13.621 -4.840 1.00 51.34 H new ATOM 0 HB2 MET A 14 17.873 -14.992 -3.154 1.00 42.32 H new ATOM 0 HB3 MET A 14 16.885 -13.696 -2.508 1.00 42.32 H new ATOM 0 HG2 MET A 14 15.114 -15.367 -1.940 1.00 73.35 H new ATOM 0 HG3 MET A 14 16.160 -16.646 -2.525 1.00 73.35 H new ATOM 0 HE1 MET A 14 19.189 -16.470 -0.060 1.00 61.32 H new ATOM 0 HE2 MET A 14 18.667 -16.799 -1.729 1.00 61.32 H new ATOM 0 HE3 MET A 14 19.111 -15.145 -1.245 1.00 61.32 H new ATOM 696 N SER A 42 24.485 -64.672 -5.758 1.00 25.21 N ATOM 697 CA SER A 42 25.367 -65.353 -6.699 1.00 3.11 C ATOM 698 C SER A 42 24.953 -66.811 -6.875 1.00 12.42 C ATOM 699 O SER A 42 25.229 -67.427 -7.904 1.00 51.34 O ATOM 700 CB SER A 42 26.817 -65.278 -6.217 1.00 44.33 C ATOM 701 OG SER A 42 27.722 -65.493 -7.287 1.00 32.32 O ATOM 0 HA SER A 42 25.285 -64.851 -7.663 1.00 3.11 H new ATOM 0 HB2 SER A 42 27.004 -64.302 -5.768 1.00 44.33 H new ATOM 0 HB3 SER A 42 26.984 -66.024 -5.440 1.00 44.33 H new ATOM 0 HG SER A 42 27.607 -66.402 -7.635 1.00 32.32 H new ATOM 707 N PHE A 43 24.288 -67.356 -5.862 1.00 30.41 N ATOM 708 CA PHE A 43 23.835 -68.742 -5.903 1.00 24.04 C ATOM 709 C PHE A 43 23.037 -69.016 -7.174 1.00 32.34 C ATOM 710 O PHE A 43 23.024 -70.138 -7.681 1.00 33.10 O ATOM 711 CB PHE A 43 22.982 -69.059 -4.672 1.00 43.55 C ATOM 712 CG PHE A 43 23.789 -69.449 -3.468 1.00 24.15 C ATOM 713 CD1 PHE A 43 23.593 -70.676 -2.854 1.00 4.43 C ATOM 714 CD2 PHE A 43 24.744 -68.589 -2.948 1.00 71.23 C ATOM 715 CE1 PHE A 43 24.335 -71.038 -1.745 1.00 33.31 C ATOM 716 CE2 PHE A 43 25.488 -68.947 -1.840 1.00 44.41 C ATOM 717 CZ PHE A 43 25.283 -70.172 -1.237 1.00 32.01 C ATOM 0 H PHE A 43 24.051 -66.860 -5.003 1.00 30.41 H new ATOM 0 HA PHE A 43 24.715 -69.386 -5.902 1.00 24.04 H new ATOM 0 HB2 PHE A 43 22.375 -68.187 -4.426 1.00 43.55 H new ATOM 0 HB3 PHE A 43 22.293 -69.868 -4.916 1.00 43.55 H new ATOM 0 HD1 PHE A 43 22.852 -71.357 -3.246 1.00 4.43 H new ATOM 0 HD2 PHE A 43 24.908 -67.629 -3.414 1.00 71.23 H new ATOM 0 HE1 PHE A 43 24.173 -71.997 -1.276 1.00 33.31 H new ATOM 0 HE2 PHE A 43 26.230 -68.268 -1.446 1.00 44.41 H new ATOM 0 HZ PHE A 43 25.863 -70.452 -0.370 1.00 32.01 H new ATOM 727 N ILE A 44 22.372 -67.984 -7.682 1.00 30.14 N ATOM 728 CA ILE A 44 21.572 -68.113 -8.893 1.00 35.12 C ATOM 729 C ILE A 44 22.379 -68.746 -10.021 1.00 4.31 C ATOM 730 O ILE A 44 21.829 -69.429 -10.884 1.00 12.24 O ATOM 731 CB ILE A 44 21.037 -66.747 -9.363 1.00 23.13 C ATOM 732 CG1 ILE A 44 20.013 -66.934 -10.484 1.00 44.13 C ATOM 733 CG2 ILE A 44 22.184 -65.861 -9.827 1.00 33.22 C ATOM 734 CD1 ILE A 44 19.121 -65.731 -10.694 1.00 51.22 C ATOM 0 H ILE A 44 22.372 -67.049 -7.274 1.00 30.14 H new ATOM 0 HA ILE A 44 20.729 -68.759 -8.646 1.00 35.12 H new ATOM 0 HB ILE A 44 20.542 -66.258 -8.524 1.00 23.13 H new ATOM 0 HG12 ILE A 44 20.539 -67.153 -11.413 1.00 44.13 H new ATOM 0 HG13 ILE A 44 19.393 -67.801 -10.258 1.00 44.13 H new ATOM 0 HG21 ILE A 44 21.791 -64.899 -10.156 1.00 33.22 H new ATOM 0 HG22 ILE A 44 22.880 -65.705 -9.003 1.00 33.22 H new ATOM 0 HG23 ILE A 44 22.704 -66.343 -10.655 1.00 33.22 H new ATOM 0 HD11 ILE A 44 18.420 -65.935 -11.504 1.00 51.22 H new ATOM 0 HD12 ILE A 44 18.567 -65.524 -9.778 1.00 51.22 H new ATOM 0 HD13 ILE A 44 19.732 -64.866 -10.952 1.00 51.22 H new ATOM 746 N GLU A 45 23.688 -68.514 -10.006 1.00 24.42 N ATOM 747 CA GLU A 45 24.572 -69.063 -11.028 1.00 22.13 C ATOM 748 C GLU A 45 24.386 -70.572 -11.155 1.00 34.30 C ATOM 749 O GLU A 45 24.568 -71.143 -12.231 1.00 1.53 O ATOM 750 CB GLU A 45 26.032 -68.745 -10.696 1.00 15.22 C ATOM 751 CG GLU A 45 26.586 -69.564 -9.543 1.00 22.13 C ATOM 752 CD GLU A 45 27.943 -69.072 -9.077 1.00 14.24 C ATOM 753 OE1 GLU A 45 28.812 -69.919 -8.783 1.00 33.32 O ATOM 754 OE2 GLU A 45 28.135 -67.840 -9.005 1.00 60.24 O ATOM 0 H GLU A 45 24.159 -67.950 -9.298 1.00 24.42 H new ATOM 0 HA GLU A 45 24.314 -68.601 -11.981 1.00 22.13 H new ATOM 0 HB2 GLU A 45 26.643 -68.920 -11.581 1.00 15.22 H new ATOM 0 HB3 GLU A 45 26.118 -67.686 -10.453 1.00 15.22 H new ATOM 0 HG2 GLU A 45 25.885 -69.530 -8.709 1.00 22.13 H new ATOM 0 HG3 GLU A 45 26.667 -70.607 -9.849 1.00 22.13 H new ATOM 761 N ASP A 46 24.022 -71.213 -10.049 1.00 53.45 N ATOM 762 CA ASP A 46 23.810 -72.655 -10.036 1.00 73.42 C ATOM 763 C ASP A 46 22.772 -73.062 -11.078 1.00 13.34 C ATOM 764 O ASP A 46 22.781 -74.190 -11.571 1.00 73.23 O ATOM 765 CB ASP A 46 23.363 -73.114 -8.647 1.00 42.01 C ATOM 766 CG ASP A 46 24.525 -73.255 -7.683 1.00 14.22 C ATOM 767 OD1 ASP A 46 24.420 -74.071 -6.743 1.00 65.22 O ATOM 768 OD2 ASP A 46 25.538 -72.549 -7.868 1.00 70.43 O ATOM 0 H ASP A 46 23.868 -70.756 -9.150 1.00 53.45 H new ATOM 0 HA ASP A 46 24.755 -73.138 -10.283 1.00 73.42 H new ATOM 0 HB2 ASP A 46 22.645 -72.399 -8.245 1.00 42.01 H new ATOM 0 HB3 ASP A 46 22.847 -74.070 -8.732 1.00 42.01 H new ATOM 773 N LEU A 47 21.878 -72.136 -11.407 1.00 14.04 N ATOM 774 CA LEU A 47 20.831 -72.398 -12.389 1.00 44.31 C ATOM 775 C LEU A 47 21.434 -72.727 -13.751 1.00 53.23 C ATOM 776 O LEU A 47 20.770 -73.306 -14.612 1.00 32.41 O ATOM 777 CB LEU A 47 19.902 -71.188 -12.508 1.00 63.33 C ATOM 778 CG LEU A 47 18.575 -71.430 -13.228 1.00 31.13 C ATOM 779 CD1 LEU A 47 17.562 -72.059 -12.283 1.00 5.21 C ATOM 780 CD2 LEU A 47 18.035 -70.128 -13.802 1.00 33.52 C ATOM 0 H LEU A 47 21.857 -71.197 -11.008 1.00 14.04 H new ATOM 0 HA LEU A 47 20.254 -73.258 -12.050 1.00 44.31 H new ATOM 0 HB2 LEU A 47 19.686 -70.820 -11.505 1.00 63.33 H new ATOM 0 HB3 LEU A 47 20.437 -70.395 -13.030 1.00 63.33 H new ATOM 0 HG LEU A 47 18.751 -72.122 -14.052 1.00 31.13 H new ATOM 0 HD11 LEU A 47 16.624 -72.224 -12.813 1.00 5.21 H new ATOM 0 HD12 LEU A 47 17.946 -73.012 -11.920 1.00 5.21 H new ATOM 0 HD13 LEU A 47 17.389 -71.392 -11.438 1.00 5.21 H new ATOM 0 HD21 LEU A 47 17.090 -70.319 -14.311 1.00 33.52 H new ATOM 0 HD22 LEU A 47 17.874 -69.413 -12.995 1.00 33.52 H new ATOM 0 HD23 LEU A 47 18.753 -69.718 -14.512 1.00 33.52 H new ATOM 792 N LEU A 48 22.695 -72.356 -13.940 1.00 1.51 N ATOM 793 CA LEU A 48 23.389 -72.613 -15.197 1.00 73.21 C ATOM 794 C LEU A 48 23.541 -74.112 -15.438 1.00 13.31 C ATOM 795 O LEU A 48 23.824 -74.546 -16.554 1.00 65.15 O ATOM 796 CB LEU A 48 24.764 -71.944 -15.190 1.00 23.22 C ATOM 797 CG LEU A 48 24.767 -70.417 -15.122 1.00 4.32 C ATOM 798 CD1 LEU A 48 26.124 -69.906 -14.663 1.00 2.52 C ATOM 799 CD2 LEU A 48 24.401 -69.822 -16.474 1.00 12.24 C ATOM 0 H LEU A 48 23.258 -71.876 -13.238 1.00 1.51 H new ATOM 0 HA LEU A 48 22.792 -72.192 -16.006 1.00 73.21 H new ATOM 0 HB2 LEU A 48 25.328 -72.327 -14.339 1.00 23.22 H new ATOM 0 HB3 LEU A 48 25.299 -72.249 -16.090 1.00 23.22 H new ATOM 0 HG LEU A 48 24.018 -70.103 -14.395 1.00 4.32 H new ATOM 0 HD11 LEU A 48 26.107 -68.817 -14.621 1.00 2.52 H new ATOM 0 HD12 LEU A 48 26.347 -70.304 -13.673 1.00 2.52 H new ATOM 0 HD13 LEU A 48 26.892 -70.230 -15.366 1.00 2.52 H new ATOM 0 HD21 LEU A 48 24.408 -68.734 -16.407 1.00 12.24 H new ATOM 0 HD22 LEU A 48 25.126 -70.144 -17.222 1.00 12.24 H new ATOM 0 HD23 LEU A 48 23.406 -70.161 -16.763 1.00 12.24 H new ATOM 811 N PHE A 49 23.348 -74.898 -14.384 1.00 12.31 N ATOM 812 CA PHE A 49 23.462 -76.348 -14.481 1.00 22.32 C ATOM 813 C PHE A 49 22.499 -76.901 -15.527 1.00 72.11 C ATOM 814 O PHE A 49 22.706 -77.988 -16.064 1.00 64.04 O ATOM 815 CB PHE A 49 23.183 -76.995 -13.122 1.00 45.14 C ATOM 816 CG PHE A 49 21.721 -77.172 -12.832 1.00 34.14 C ATOM 817 CD1 PHE A 49 21.200 -78.429 -12.568 1.00 42.14 C ATOM 818 CD2 PHE A 49 20.866 -76.082 -12.822 1.00 54.31 C ATOM 819 CE1 PHE A 49 19.855 -78.595 -12.300 1.00 75.51 C ATOM 820 CE2 PHE A 49 19.519 -76.242 -12.554 1.00 63.01 C ATOM 821 CZ PHE A 49 19.013 -77.501 -12.294 1.00 51.50 C ATOM 0 H PHE A 49 23.112 -74.555 -13.453 1.00 12.31 H new ATOM 0 HA PHE A 49 24.480 -76.587 -14.788 1.00 22.32 H new ATOM 0 HB2 PHE A 49 23.673 -77.968 -13.084 1.00 45.14 H new ATOM 0 HB3 PHE A 49 23.629 -76.383 -12.338 1.00 45.14 H new ATOM 0 HD1 PHE A 49 21.853 -79.289 -12.572 1.00 42.14 H new ATOM 0 HD2 PHE A 49 21.256 -75.096 -13.026 1.00 54.31 H new ATOM 0 HE1 PHE A 49 19.462 -79.580 -12.095 1.00 75.51 H new ATOM 0 HE2 PHE A 49 18.863 -75.384 -12.548 1.00 63.01 H new ATOM 0 HZ PHE A 49 17.961 -77.629 -12.086 1.00 51.50 H new ATOM 831 N ASN A 50 21.444 -76.144 -15.810 1.00 51.21 N ATOM 832 CA ASN A 50 20.447 -76.558 -16.791 1.00 0.40 C ATOM 833 C ASN A 50 20.951 -76.321 -18.212 1.00 31.45 C ATOM 834 O ASN A 50 20.452 -76.918 -19.166 1.00 43.44 O ATOM 835 CB ASN A 50 19.137 -75.798 -16.569 1.00 63.35 C ATOM 836 CG ASN A 50 19.171 -74.402 -17.161 1.00 25.15 C ATOM 837 OD1 ASN A 50 20.196 -73.721 -17.113 1.00 13.30 O ATOM 838 ND2 ASN A 50 18.048 -73.970 -17.721 1.00 41.35 N ATOM 0 H ASN A 50 21.257 -75.241 -15.374 1.00 51.21 H new ATOM 0 HA ASN A 50 20.267 -77.625 -16.662 1.00 0.40 H new ATOM 0 HB2 ASN A 50 18.315 -76.359 -17.014 1.00 63.35 H new ATOM 0 HB3 ASN A 50 18.935 -75.732 -15.500 1.00 63.35 H new ATOM 0 HD21 ASN A 50 18.010 -73.039 -18.135 1.00 41.35 H new ATOM 0 HD22 ASN A 50 17.223 -74.569 -17.738 1.00 41.35 H new ATOM 845 N LYS A 51 21.943 -75.448 -18.344 1.00 1.32 N ATOM 846 CA LYS A 51 22.517 -75.133 -19.646 1.00 43.35 C ATOM 847 C LYS A 51 23.752 -75.986 -19.918 1.00 30.43 C ATOM 848 O LYS A 51 24.728 -75.516 -20.502 1.00 60.13 O ATOM 849 CB LYS A 51 22.884 -73.649 -19.720 1.00 1.32 C ATOM 850 CG LYS A 51 22.635 -73.027 -21.083 1.00 71.21 C ATOM 851 CD LYS A 51 21.359 -72.203 -21.095 1.00 53.31 C ATOM 852 CE LYS A 51 20.178 -73.011 -21.610 1.00 34.35 C ATOM 853 NZ LYS A 51 19.430 -73.668 -20.501 1.00 41.34 N ATOM 0 H LYS A 51 22.367 -74.945 -17.564 1.00 1.32 H new ATOM 0 HA LYS A 51 21.769 -75.355 -20.407 1.00 43.35 H new ATOM 0 HB2 LYS A 51 22.310 -73.104 -18.971 1.00 1.32 H new ATOM 0 HB3 LYS A 51 23.937 -73.531 -19.463 1.00 1.32 H new ATOM 0 HG2 LYS A 51 23.480 -72.395 -21.355 1.00 71.21 H new ATOM 0 HG3 LYS A 51 22.569 -73.812 -21.836 1.00 71.21 H new ATOM 0 HD2 LYS A 51 21.145 -71.847 -20.087 1.00 53.31 H new ATOM 0 HD3 LYS A 51 21.499 -71.322 -21.722 1.00 53.31 H new ATOM 0 HE2 LYS A 51 19.505 -72.357 -22.165 1.00 34.35 H new ATOM 0 HE3 LYS A 51 20.533 -73.769 -22.308 1.00 34.35 H new ATOM 0 HZ1 LYS A 51 18.948 -74.516 -20.862 1.00 41.34 H new ATOM 0 HZ2 LYS A 51 20.094 -73.941 -19.748 1.00 41.34 H new ATOM 0 HZ3 LYS A 51 18.725 -73.006 -20.118 1.00 41.34 H new ATOM 897 N LEU A 54 27.375 -80.583 -22.317 1.00 24.11 N ATOM 898 CA LEU A 54 27.506 -81.988 -22.686 1.00 72.32 C ATOM 899 C LEU A 54 26.280 -82.464 -23.460 1.00 23.02 C ATOM 900 O LEU A 54 26.379 -83.336 -24.322 1.00 75.42 O ATOM 901 CB LEU A 54 27.700 -82.849 -21.436 1.00 53.34 C ATOM 902 CG LEU A 54 28.335 -84.222 -21.659 1.00 11.34 C ATOM 903 CD1 LEU A 54 29.714 -84.077 -22.283 1.00 21.01 C ATOM 904 CD2 LEU A 54 28.419 -84.989 -20.347 1.00 50.01 C ATOM 0 HA LEU A 54 28.381 -82.089 -23.328 1.00 72.32 H new ATOM 0 HB2 LEU A 54 28.319 -82.295 -20.730 1.00 53.34 H new ATOM 0 HB3 LEU A 54 26.728 -82.993 -20.964 1.00 53.34 H new ATOM 0 HG LEU A 54 27.705 -84.786 -22.347 1.00 11.34 H new ATOM 0 HD11 LEU A 54 30.151 -85.064 -22.434 1.00 21.01 H new ATOM 0 HD12 LEU A 54 29.627 -83.568 -23.243 1.00 21.01 H new ATOM 0 HD13 LEU A 54 30.354 -83.495 -21.620 1.00 21.01 H new ATOM 0 HD21 LEU A 54 28.873 -85.964 -20.524 1.00 50.01 H new ATOM 0 HD22 LEU A 54 29.027 -84.429 -19.636 1.00 50.01 H new ATOM 0 HD23 LEU A 54 27.417 -85.124 -19.940 1.00 50.01 H new ATOM 916 N ALA A 55 25.127 -81.883 -23.146 1.00 72.04 N ATOM 917 CA ALA A 55 23.883 -82.244 -23.815 1.00 30.41 C ATOM 918 C ALA A 55 23.842 -81.691 -25.235 1.00 64.34 C ATOM 919 O ALA A 55 23.165 -82.238 -26.106 1.00 34.24 O ATOM 920 CB ALA A 55 22.689 -81.742 -23.016 1.00 43.24 C ATOM 0 H ALA A 55 25.028 -81.161 -22.433 1.00 72.04 H new ATOM 0 HA ALA A 55 23.835 -83.331 -23.876 1.00 30.41 H new ATOM 0 HB1 ALA A 55 21.767 -82.019 -23.527 1.00 43.24 H new ATOM 0 HB2 ALA A 55 22.702 -82.190 -22.023 1.00 43.24 H new ATOM 0 HB3 ALA A 55 22.742 -80.657 -22.925 1.00 43.24 H new ATOM 926 N ASP A 56 24.571 -80.604 -25.463 1.00 30.12 N ATOM 927 CA ASP A 56 24.618 -79.977 -26.779 1.00 4.15 C ATOM 928 C ASP A 56 25.477 -80.793 -27.739 1.00 64.31 C ATOM 929 O ASP A 56 25.279 -80.752 -28.953 1.00 35.52 O ATOM 930 CB ASP A 56 25.166 -78.553 -26.669 1.00 24.20 C ATOM 931 CG ASP A 56 24.114 -77.561 -26.213 1.00 64.30 C ATOM 932 OD1 ASP A 56 24.472 -76.393 -25.956 1.00 42.50 O ATOM 933 OD2 ASP A 56 22.933 -77.954 -26.114 1.00 42.40 O ATOM 0 H ASP A 56 25.137 -80.139 -24.754 1.00 30.12 H new ATOM 0 HA ASP A 56 23.602 -79.938 -27.173 1.00 4.15 H new ATOM 0 HB2 ASP A 56 26.000 -78.541 -25.968 1.00 24.20 H new ATOM 0 HB3 ASP A 56 25.559 -78.242 -27.637 1.00 24.20 H new ATOM 938 N ALA A 57 26.433 -81.533 -27.187 1.00 23.30 N ATOM 939 CA ALA A 57 27.322 -82.360 -27.994 1.00 51.24 C ATOM 940 C ALA A 57 26.529 -83.307 -28.889 1.00 0.14 C ATOM 941 O ALA A 57 26.767 -83.384 -30.093 1.00 53.22 O ATOM 942 CB ALA A 57 28.270 -83.145 -27.100 1.00 40.11 C ATOM 0 H ALA A 57 26.612 -81.577 -26.184 1.00 23.30 H new ATOM 0 HA ALA A 57 27.908 -81.701 -28.635 1.00 51.24 H new ATOM 0 HB1 ALA A 57 28.928 -83.758 -27.716 1.00 40.11 H new ATOM 0 HB2 ALA A 57 28.869 -82.453 -26.508 1.00 40.11 H new ATOM 0 HB3 ALA A 57 27.694 -83.788 -26.434 1.00 40.11 H new ATOM 948 N GLY A 58 25.585 -84.028 -28.290 1.00 45.31 N ATOM 949 CA GLY A 58 24.773 -84.961 -29.048 1.00 34.13 C ATOM 950 C GLY A 58 24.035 -84.292 -30.191 1.00 22.51 C ATOM 951 O GLY A 58 23.682 -84.942 -31.176 1.00 3.42 O ATOM 0 H GLY A 58 25.369 -83.982 -27.294 1.00 45.31 H new ATOM 0 HA2 GLY A 58 25.409 -85.753 -29.444 1.00 34.13 H new ATOM 0 HA3 GLY A 58 24.052 -85.435 -28.382 1.00 34.13 H new ATOM 955 N PHE A 59 23.800 -82.991 -30.060 1.00 71.14 N ATOM 956 CA PHE A 59 23.097 -82.234 -31.090 1.00 31.33 C ATOM 957 C PHE A 59 23.858 -82.276 -32.411 1.00 64.53 C ATOM 958 O PHE A 59 23.268 -82.151 -33.484 1.00 23.50 O ATOM 959 CB PHE A 59 22.906 -80.783 -30.644 1.00 54.05 C ATOM 960 CG PHE A 59 21.829 -80.060 -31.403 1.00 21.33 C ATOM 961 CD1 PHE A 59 20.504 -80.451 -31.293 1.00 64.31 C ATOM 962 CD2 PHE A 59 22.142 -78.990 -32.225 1.00 60.24 C ATOM 963 CE1 PHE A 59 19.511 -79.788 -31.989 1.00 62.21 C ATOM 964 CE2 PHE A 59 21.153 -78.323 -32.923 1.00 62.15 C ATOM 965 CZ PHE A 59 19.836 -78.723 -32.806 1.00 64.32 C ATOM 0 H PHE A 59 24.086 -82.439 -29.251 1.00 71.14 H new ATOM 0 HA PHE A 59 22.120 -82.693 -31.240 1.00 31.33 H new ATOM 0 HB2 PHE A 59 22.664 -80.767 -29.581 1.00 54.05 H new ATOM 0 HB3 PHE A 59 23.847 -80.247 -30.765 1.00 54.05 H new ATOM 0 HD1 PHE A 59 20.244 -81.284 -30.656 1.00 64.31 H new ATOM 0 HD2 PHE A 59 23.170 -78.673 -32.322 1.00 60.24 H new ATOM 0 HE1 PHE A 59 18.482 -80.102 -31.894 1.00 62.21 H new ATOM 0 HE2 PHE A 59 21.410 -77.489 -33.560 1.00 62.15 H new ATOM 0 HZ PHE A 59 19.062 -78.204 -33.352 1.00 64.32 H new ATOM 975 N MET A 60 25.173 -82.453 -32.325 1.00 12.14 N ATOM 976 CA MET A 60 26.016 -82.512 -33.513 1.00 75.33 C ATOM 977 C MET A 60 25.483 -83.541 -34.506 1.00 45.22 C ATOM 978 O MET A 60 25.642 -83.389 -35.718 1.00 21.53 O ATOM 979 CB MET A 60 27.455 -82.856 -33.127 1.00 63.31 C ATOM 980 CG MET A 60 27.643 -84.306 -32.709 1.00 15.44 C ATOM 981 SD MET A 60 29.174 -84.572 -31.795 1.00 34.45 S ATOM 982 CE MET A 60 30.384 -84.018 -32.992 1.00 42.24 C ATOM 0 H MET A 60 25.677 -82.558 -31.445 1.00 12.14 H new ATOM 0 HA MET A 60 26.000 -81.531 -33.989 1.00 75.33 H new ATOM 0 HB2 MET A 60 28.110 -82.642 -33.972 1.00 63.31 H new ATOM 0 HB3 MET A 60 27.768 -82.207 -32.309 1.00 63.31 H new ATOM 0 HG2 MET A 60 26.798 -84.615 -32.093 1.00 15.44 H new ATOM 0 HG3 MET A 60 27.639 -84.939 -33.596 1.00 15.44 H new ATOM 0 HE1 MET A 60 31.382 -84.299 -32.657 1.00 42.24 H new ATOM 0 HE2 MET A 60 30.181 -84.483 -33.957 1.00 42.24 H new ATOM 0 HE3 MET A 60 30.327 -82.934 -33.092 1.00 42.24 H new ATOM 992 N LYS A 61 24.852 -84.587 -33.986 1.00 32.44 N ATOM 993 CA LYS A 61 24.295 -85.641 -34.826 1.00 21.24 C ATOM 994 C LYS A 61 23.396 -85.055 -35.909 1.00 74.02 C ATOM 995 O LYS A 61 23.341 -85.568 -37.027 1.00 1.34 O ATOM 996 CB LYS A 61 23.503 -86.636 -33.974 1.00 24.02 C ATOM 997 CG LYS A 61 22.729 -87.655 -34.791 1.00 73.13 C ATOM 998 CD LYS A 61 22.671 -89.003 -34.092 1.00 70.03 C ATOM 999 CE LYS A 61 22.127 -90.085 -35.012 1.00 61.24 C ATOM 1000 NZ LYS A 61 21.766 -91.320 -34.263 1.00 60.41 N ATOM 0 H LYS A 61 24.713 -84.728 -32.985 1.00 32.44 H new ATOM 0 HA LYS A 61 25.122 -86.162 -35.308 1.00 21.24 H new ATOM 0 HB2 LYS A 61 24.190 -87.161 -33.311 1.00 24.02 H new ATOM 0 HB3 LYS A 61 22.807 -86.086 -33.341 1.00 24.02 H new ATOM 0 HG2 LYS A 61 21.717 -87.290 -34.964 1.00 73.13 H new ATOM 0 HG3 LYS A 61 23.198 -87.771 -35.768 1.00 73.13 H new ATOM 0 HD2 LYS A 61 23.669 -89.281 -33.752 1.00 70.03 H new ATOM 0 HD3 LYS A 61 22.041 -88.927 -33.205 1.00 70.03 H new ATOM 0 HE2 LYS A 61 21.249 -89.708 -35.536 1.00 61.24 H new ATOM 0 HE3 LYS A 61 22.872 -90.325 -35.771 1.00 61.24 H new ATOM 0 HZ1 LYS A 61 21.399 -92.033 -34.925 1.00 60.41 H new ATOM 0 HZ2 LYS A 61 22.610 -91.694 -33.783 1.00 60.41 H new ATOM 0 HZ3 LYS A 61 21.036 -91.097 -33.556 1.00 60.41 H new ATOM 1014 N GLN A 62 22.694 -83.978 -35.571 1.00 33.32 N ATOM 1015 CA GLN A 62 21.798 -83.323 -36.516 1.00 52.12 C ATOM 1016 C GLN A 62 22.585 -82.509 -37.538 1.00 21.21 C ATOM 1017 O GLN A 62 22.274 -82.522 -38.729 1.00 62.02 O ATOM 1018 CB GLN A 62 20.813 -82.417 -35.774 1.00 64.04 C ATOM 1019 CG GLN A 62 19.529 -83.120 -35.366 1.00 20.03 C ATOM 1020 CD GLN A 62 18.793 -83.724 -36.546 1.00 2.33 C ATOM 1021 OE1 GLN A 62 18.423 -84.898 -36.526 1.00 41.15 O ATOM 1022 NE2 GLN A 62 18.577 -82.922 -37.582 1.00 13.22 N ATOM 0 H GLN A 62 22.729 -83.541 -34.650 1.00 33.32 H new ATOM 0 HA GLN A 62 21.241 -84.096 -37.045 1.00 52.12 H new ATOM 0 HB2 GLN A 62 21.299 -82.019 -34.883 1.00 64.04 H new ATOM 0 HB3 GLN A 62 20.566 -81.566 -36.409 1.00 64.04 H new ATOM 0 HG2 GLN A 62 19.762 -83.906 -34.647 1.00 20.03 H new ATOM 0 HG3 GLN A 62 18.875 -82.409 -34.860 1.00 20.03 H new ATOM 0 HE21 GLN A 62 18.902 -81.955 -37.555 1.00 13.22 H new ATOM 0 HE22 GLN A 62 18.087 -83.273 -38.405 1.00 13.22 H new ATOM 1031 N TYR A 63 23.605 -81.802 -37.064 1.00 61.24 N ATOM 1032 CA TYR A 63 24.435 -80.980 -37.936 1.00 65.04 C ATOM 1033 C TYR A 63 25.184 -81.843 -38.948 1.00 10.31 C ATOM 1034 O TYR A 63 25.512 -81.391 -40.044 1.00 74.03 O ATOM 1035 CB TYR A 63 25.431 -80.166 -37.108 1.00 52.43 C ATOM 1036 CG TYR A 63 24.937 -78.780 -36.759 1.00 41.23 C ATOM 1037 CD1 TYR A 63 23.685 -78.591 -36.187 1.00 51.13 C ATOM 1038 CD2 TYR A 63 25.722 -77.659 -37.002 1.00 71.42 C ATOM 1039 CE1 TYR A 63 23.229 -77.327 -35.867 1.00 41.43 C ATOM 1040 CE2 TYR A 63 25.275 -76.392 -36.684 1.00 50.42 C ATOM 1041 CZ TYR A 63 24.028 -76.230 -36.117 1.00 60.32 C ATOM 1042 OH TYR A 63 23.579 -74.969 -35.800 1.00 54.12 O ATOM 0 H TYR A 63 23.877 -81.782 -36.081 1.00 61.24 H new ATOM 0 HA TYR A 63 23.781 -80.298 -38.480 1.00 65.04 H new ATOM 0 HB2 TYR A 63 25.653 -80.706 -36.188 1.00 52.43 H new ATOM 0 HB3 TYR A 63 26.366 -80.081 -37.661 1.00 52.43 H new ATOM 0 HD1 TYR A 63 23.057 -79.447 -35.989 1.00 51.13 H new ATOM 0 HD2 TYR A 63 26.698 -77.781 -37.447 1.00 71.42 H new ATOM 0 HE1 TYR A 63 22.253 -77.198 -35.424 1.00 41.43 H new ATOM 0 HE2 TYR A 63 25.899 -75.532 -36.878 1.00 50.42 H new ATOM 0 HH TYR A 63 24.263 -74.309 -36.039 1.00 54.12 H new ATOM 1052 N GLY A 64 25.451 -83.089 -38.570 1.00 60.30 N ATOM 1053 CA GLY A 64 26.158 -83.997 -39.454 1.00 63.02 C ATOM 1054 C GLY A 64 25.483 -84.134 -40.805 1.00 25.44 C ATOM 1055 O GLY A 64 26.045 -83.746 -41.828 1.00 62.01 O ATOM 0 H GLY A 64 25.190 -83.486 -37.667 1.00 60.30 H new ATOM 0 HA2 GLY A 64 27.178 -83.641 -39.596 1.00 63.02 H new ATOM 0 HA3 GLY A 64 26.225 -84.978 -38.984 1.00 63.02 H new