USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 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= -0.0288 K(o=-0.029,f=-0.85) USER MOD Single : A 12 LYS NZ :NH3+ -161:sc= -0.257 (180deg=-0.749) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 150:sc= -0.23 (180deg=-0.765) USER MOD Single : A 42 SER OG : rot -58:sc= 0.00475 USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -0.0559 K(o=-0.056,f=-1.8!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 91 N GLU A 6 2.734 -16.716 -7.893 1.00 12.22 N ATOM 92 CA GLU A 6 4.024 -16.307 -7.350 1.00 12.41 C ATOM 93 C GLU A 6 4.991 -17.486 -7.296 1.00 75.04 C ATOM 94 O GLU A 6 6.202 -17.317 -7.433 1.00 3.34 O ATOM 95 CB GLU A 6 3.848 -15.713 -5.950 1.00 70.25 C ATOM 96 CG GLU A 6 3.538 -16.750 -4.884 1.00 75.32 C ATOM 97 CD GLU A 6 3.222 -16.127 -3.538 1.00 53.15 C ATOM 98 OE1 GLU A 6 3.412 -14.901 -3.394 1.00 51.10 O ATOM 99 OE2 GLU A 6 2.785 -16.864 -2.630 1.00 60.13 O ATOM 0 HA GLU A 6 4.442 -15.547 -8.010 1.00 12.41 H new ATOM 0 HB2 GLU A 6 4.758 -15.181 -5.673 1.00 70.25 H new ATOM 0 HB3 GLU A 6 3.044 -14.978 -5.975 1.00 70.25 H new ATOM 0 HG2 GLU A 6 2.692 -17.356 -5.207 1.00 75.32 H new ATOM 0 HG3 GLU A 6 4.389 -17.422 -4.778 1.00 75.32 H new ATOM 106 N VAL A 7 4.445 -18.682 -7.096 1.00 44.23 N ATOM 107 CA VAL A 7 5.258 -19.890 -7.025 1.00 61.21 C ATOM 108 C VAL A 7 6.208 -19.985 -8.214 1.00 11.42 C ATOM 109 O VAL A 7 7.311 -20.520 -8.100 1.00 73.22 O ATOM 110 CB VAL A 7 4.380 -21.155 -6.982 1.00 24.25 C ATOM 111 CG1 VAL A 7 3.583 -21.297 -8.269 1.00 44.23 C ATOM 112 CG2 VAL A 7 5.236 -22.389 -6.736 1.00 41.30 C ATOM 0 H VAL A 7 3.444 -18.840 -6.980 1.00 44.23 H new ATOM 0 HA VAL A 7 5.838 -19.827 -6.104 1.00 61.21 H new ATOM 0 HB VAL A 7 3.675 -21.059 -6.156 1.00 24.25 H new ATOM 0 HG11 VAL A 7 2.969 -22.196 -8.219 1.00 44.23 H new ATOM 0 HG12 VAL A 7 2.941 -20.426 -8.397 1.00 44.23 H new ATOM 0 HG13 VAL A 7 4.267 -21.371 -9.114 1.00 44.23 H new ATOM 0 HG21 VAL A 7 4.600 -23.274 -6.709 1.00 41.30 H new ATOM 0 HG22 VAL A 7 5.966 -22.492 -7.539 1.00 41.30 H new ATOM 0 HG23 VAL A 7 5.757 -22.287 -5.784 1.00 41.30 H new ATOM 122 N PHE A 8 5.773 -19.460 -9.355 1.00 31.22 N ATOM 123 CA PHE A 8 6.584 -19.485 -10.566 1.00 63.52 C ATOM 124 C PHE A 8 7.840 -18.636 -10.397 1.00 44.43 C ATOM 125 O PHE A 8 8.936 -19.045 -10.782 1.00 14.54 O ATOM 126 CB PHE A 8 5.771 -18.982 -11.761 1.00 22.33 C ATOM 127 CG PHE A 8 6.433 -19.234 -13.085 1.00 70.32 C ATOM 128 CD1 PHE A 8 7.085 -18.211 -13.755 1.00 34.31 C ATOM 129 CD2 PHE A 8 6.403 -20.494 -13.661 1.00 30.31 C ATOM 130 CE1 PHE A 8 7.695 -18.440 -14.974 1.00 11.11 C ATOM 131 CE2 PHE A 8 7.012 -20.729 -14.879 1.00 72.02 C ATOM 132 CZ PHE A 8 7.658 -19.700 -15.537 1.00 75.41 C ATOM 0 H PHE A 8 4.863 -19.012 -9.466 1.00 31.22 H new ATOM 0 HA PHE A 8 6.886 -20.516 -10.750 1.00 63.52 H new ATOM 0 HB2 PHE A 8 4.794 -19.465 -11.755 1.00 22.33 H new ATOM 0 HB3 PHE A 8 5.598 -17.912 -11.648 1.00 22.33 H new ATOM 0 HD1 PHE A 8 7.117 -17.223 -13.320 1.00 34.31 H new ATOM 0 HD2 PHE A 8 5.898 -21.302 -13.152 1.00 30.31 H new ATOM 0 HE1 PHE A 8 8.200 -17.634 -15.486 1.00 11.11 H new ATOM 0 HE2 PHE A 8 6.983 -21.716 -15.316 1.00 72.02 H new ATOM 0 HZ PHE A 8 8.133 -19.881 -16.490 1.00 75.41 H new ATOM 142 N ALA A 9 7.672 -17.450 -9.820 1.00 63.32 N ATOM 143 CA ALA A 9 8.791 -16.543 -9.599 1.00 4.02 C ATOM 144 C ALA A 9 9.828 -17.166 -8.670 1.00 62.45 C ATOM 145 O ALA A 9 11.005 -16.810 -8.712 1.00 43.33 O ATOM 146 CB ALA A 9 8.295 -15.223 -9.028 1.00 43.42 C ATOM 0 H ALA A 9 6.772 -17.096 -9.497 1.00 63.32 H new ATOM 0 HA ALA A 9 9.269 -16.355 -10.560 1.00 4.02 H new ATOM 0 HB1 ALA A 9 9.141 -14.555 -8.868 1.00 43.42 H new ATOM 0 HB2 ALA A 9 7.597 -14.763 -9.728 1.00 43.42 H new ATOM 0 HB3 ALA A 9 7.791 -15.404 -8.079 1.00 43.42 H new ATOM 152 N GLN A 10 9.383 -18.098 -7.834 1.00 15.23 N ATOM 153 CA GLN A 10 10.273 -18.769 -6.894 1.00 71.22 C ATOM 154 C GLN A 10 11.486 -19.350 -7.614 1.00 34.12 C ATOM 155 O GLN A 10 12.577 -19.427 -7.050 1.00 3.41 O ATOM 156 CB GLN A 10 9.525 -19.879 -6.154 1.00 15.23 C ATOM 157 CG GLN A 10 10.136 -20.231 -4.807 1.00 73.01 C ATOM 158 CD GLN A 10 9.204 -21.056 -3.941 1.00 41.02 C ATOM 159 OE1 GLN A 10 7.989 -20.855 -3.950 1.00 22.20 O ATOM 160 NE2 GLN A 10 9.769 -21.991 -3.187 1.00 25.20 N ATOM 0 H GLN A 10 8.412 -18.406 -7.788 1.00 15.23 H new ATOM 0 HA GLN A 10 10.621 -18.031 -6.171 1.00 71.22 H new ATOM 0 HB2 GLN A 10 8.490 -19.571 -6.005 1.00 15.23 H new ATOM 0 HB3 GLN A 10 9.505 -20.772 -6.779 1.00 15.23 H new ATOM 0 HG2 GLN A 10 11.062 -20.783 -4.966 1.00 73.01 H new ATOM 0 HG3 GLN A 10 10.398 -19.313 -4.280 1.00 73.01 H new ATOM 0 HE21 GLN A 10 10.780 -22.123 -3.211 1.00 25.20 H new ATOM 0 HE22 GLN A 10 9.192 -22.577 -2.584 1.00 25.20 H new ATOM 169 N VAL A 11 11.287 -19.759 -8.863 1.00 13.11 N ATOM 170 CA VAL A 11 12.364 -20.333 -9.660 1.00 42.53 C ATOM 171 C VAL A 11 13.588 -19.423 -9.666 1.00 32.21 C ATOM 172 O VAL A 11 14.722 -19.890 -9.775 1.00 52.15 O ATOM 173 CB VAL A 11 11.916 -20.581 -11.113 1.00 23.11 C ATOM 174 CG1 VAL A 11 10.683 -21.471 -11.147 1.00 24.32 C ATOM 175 CG2 VAL A 11 11.651 -19.261 -11.821 1.00 72.44 C ATOM 0 H VAL A 11 10.390 -19.703 -9.345 1.00 13.11 H new ATOM 0 HA VAL A 11 12.625 -21.286 -9.200 1.00 42.53 H new ATOM 0 HB VAL A 11 12.720 -21.095 -11.640 1.00 23.11 H new ATOM 0 HG11 VAL A 11 10.381 -21.635 -12.181 1.00 24.32 H new ATOM 0 HG12 VAL A 11 10.912 -22.429 -10.680 1.00 24.32 H new ATOM 0 HG13 VAL A 11 9.870 -20.988 -10.604 1.00 24.32 H new ATOM 0 HG21 VAL A 11 11.336 -19.455 -12.846 1.00 72.44 H new ATOM 0 HG22 VAL A 11 10.865 -18.718 -11.296 1.00 72.44 H new ATOM 0 HG23 VAL A 11 12.562 -18.663 -11.829 1.00 72.44 H new ATOM 185 N LYS A 12 13.351 -18.121 -9.547 1.00 30.24 N ATOM 186 CA LYS A 12 14.433 -17.144 -9.536 1.00 21.12 C ATOM 187 C LYS A 12 15.453 -17.474 -8.451 1.00 2.13 C ATOM 188 O LYS A 12 16.627 -17.122 -8.563 1.00 40.21 O ATOM 189 CB LYS A 12 13.875 -15.736 -9.315 1.00 33.52 C ATOM 190 CG LYS A 12 13.326 -15.095 -10.577 1.00 51.33 C ATOM 191 CD LYS A 12 13.294 -13.580 -10.464 1.00 41.23 C ATOM 192 CE LYS A 12 12.026 -13.099 -9.775 1.00 42.23 C ATOM 193 NZ LYS A 12 10.808 -13.420 -10.569 1.00 13.21 N ATOM 0 H LYS A 12 12.418 -17.718 -9.457 1.00 30.24 H new ATOM 0 HA LYS A 12 14.933 -17.182 -10.504 1.00 21.12 H new ATOM 0 HB2 LYS A 12 13.084 -15.781 -8.567 1.00 33.52 H new ATOM 0 HB3 LYS A 12 14.663 -15.102 -8.908 1.00 33.52 H new ATOM 0 HG2 LYS A 12 13.940 -15.384 -11.430 1.00 51.33 H new ATOM 0 HG3 LYS A 12 12.320 -15.468 -10.768 1.00 51.33 H new ATOM 0 HD2 LYS A 12 14.165 -13.237 -9.906 1.00 41.23 H new ATOM 0 HD3 LYS A 12 13.359 -13.138 -11.458 1.00 41.23 H new ATOM 0 HE2 LYS A 12 11.950 -13.561 -8.791 1.00 42.23 H new ATOM 0 HE3 LYS A 12 12.084 -12.022 -9.618 1.00 42.23 H new ATOM 0 HZ1 LYS A 12 10.020 -12.819 -10.254 1.00 13.21 H new ATOM 0 HZ2 LYS A 12 10.995 -13.246 -11.577 1.00 13.21 H new ATOM 0 HZ3 LYS A 12 10.557 -14.420 -10.431 1.00 13.21 H new ATOM 207 N GLN A 13 14.997 -18.152 -7.403 1.00 22.14 N ATOM 208 CA GLN A 13 15.871 -18.530 -6.298 1.00 45.44 C ATOM 209 C GLN A 13 17.079 -19.312 -6.803 1.00 43.03 C ATOM 210 O GLN A 13 18.214 -19.042 -6.411 1.00 40.31 O ATOM 211 CB GLN A 13 15.102 -19.363 -5.272 1.00 54.05 C ATOM 212 CG GLN A 13 14.234 -18.532 -4.341 1.00 3.20 C ATOM 213 CD GLN A 13 14.968 -18.109 -3.083 1.00 55.44 C ATOM 214 OE1 GLN A 13 15.499 -17.001 -3.004 1.00 12.42 O ATOM 215 NE2 GLN A 13 15.000 -18.991 -2.092 1.00 3.04 N ATOM 0 H GLN A 13 14.028 -18.451 -7.295 1.00 22.14 H new ATOM 0 HA GLN A 13 16.226 -17.617 -5.820 1.00 45.44 H new ATOM 0 HB2 GLN A 13 14.472 -20.081 -5.798 1.00 54.05 H new ATOM 0 HB3 GLN A 13 15.812 -19.937 -4.677 1.00 54.05 H new ATOM 0 HG2 GLN A 13 13.886 -17.645 -4.870 1.00 3.20 H new ATOM 0 HG3 GLN A 13 13.349 -19.106 -4.066 1.00 3.20 H new ATOM 0 HE21 GLN A 13 14.546 -19.898 -2.201 1.00 3.04 H new ATOM 0 HE22 GLN A 13 15.479 -18.762 -1.221 1.00 3.04 H new ATOM 224 N MET A 14 16.827 -20.283 -7.675 1.00 51.21 N ATOM 225 CA MET A 14 17.895 -21.104 -8.234 1.00 54.01 C ATOM 226 C MET A 14 18.717 -21.754 -7.126 1.00 62.12 C ATOM 227 O MET A 14 19.930 -21.559 -7.045 1.00 22.51 O ATOM 228 CB MET A 14 18.802 -20.258 -9.130 1.00 31.24 C ATOM 229 CG MET A 14 18.091 -19.682 -10.344 1.00 24.42 C ATOM 230 SD MET A 14 19.158 -18.616 -11.332 1.00 11.44 S ATOM 231 CE MET A 14 19.177 -17.132 -10.328 1.00 35.43 C ATOM 0 H MET A 14 15.893 -20.520 -8.010 1.00 51.21 H new ATOM 0 HA MET A 14 17.439 -21.892 -8.833 1.00 54.01 H new ATOM 0 HB2 MET A 14 19.220 -19.441 -8.542 1.00 31.24 H new ATOM 0 HB3 MET A 14 19.640 -20.869 -9.466 1.00 31.24 H new ATOM 0 HG2 MET A 14 17.723 -20.498 -10.966 1.00 24.42 H new ATOM 0 HG3 MET A 14 17.221 -19.114 -10.015 1.00 24.42 H new ATOM 0 HE1 MET A 14 20.126 -16.613 -10.463 1.00 35.43 H new ATOM 0 HE2 MET A 14 18.359 -16.478 -10.630 1.00 35.43 H new ATOM 0 HE3 MET A 14 19.057 -17.401 -9.279 1.00 35.43 H new ATOM 696 N SER A 42 37.420 -66.797 -9.773 1.00 13.24 N ATOM 697 CA SER A 42 36.033 -66.372 -9.922 1.00 34.35 C ATOM 698 C SER A 42 35.703 -66.099 -11.386 1.00 15.53 C ATOM 699 O SER A 42 35.134 -65.060 -11.722 1.00 40.42 O ATOM 700 CB SER A 42 35.768 -65.119 -9.084 1.00 71.44 C ATOM 701 OG SER A 42 34.381 -64.946 -8.850 1.00 21.41 O ATOM 0 HA SER A 42 35.391 -67.179 -9.568 1.00 34.35 H new ATOM 0 HB2 SER A 42 36.294 -65.196 -8.132 1.00 71.44 H new ATOM 0 HB3 SER A 42 36.165 -64.243 -9.597 1.00 71.44 H new ATOM 0 HG SER A 42 33.909 -64.892 -9.707 1.00 21.41 H new ATOM 707 N PHE A 43 36.064 -67.039 -12.253 1.00 15.42 N ATOM 708 CA PHE A 43 35.807 -66.900 -13.682 1.00 4.24 C ATOM 709 C PHE A 43 34.309 -66.820 -13.960 1.00 63.44 C ATOM 710 O PHE A 43 33.882 -66.223 -14.949 1.00 61.41 O ATOM 711 CB PHE A 43 36.418 -68.075 -14.447 1.00 65.15 C ATOM 712 CG PHE A 43 37.234 -67.656 -15.637 1.00 71.23 C ATOM 713 CD1 PHE A 43 38.523 -68.132 -15.812 1.00 45.31 C ATOM 714 CD2 PHE A 43 36.711 -66.786 -16.581 1.00 31.54 C ATOM 715 CE1 PHE A 43 39.276 -67.749 -16.906 1.00 45.41 C ATOM 716 CE2 PHE A 43 37.459 -66.400 -17.677 1.00 31.23 C ATOM 717 CZ PHE A 43 38.744 -66.881 -17.839 1.00 54.20 C ATOM 0 H PHE A 43 36.535 -67.905 -11.991 1.00 15.42 H new ATOM 0 HA PHE A 43 36.271 -65.974 -14.021 1.00 4.24 H new ATOM 0 HB2 PHE A 43 37.048 -68.651 -13.769 1.00 65.15 H new ATOM 0 HB3 PHE A 43 35.618 -68.737 -14.780 1.00 65.15 H new ATOM 0 HD1 PHE A 43 38.945 -68.810 -15.085 1.00 45.31 H new ATOM 0 HD2 PHE A 43 35.708 -66.406 -16.459 1.00 31.54 H new ATOM 0 HE1 PHE A 43 40.279 -68.128 -17.031 1.00 45.41 H new ATOM 0 HE2 PHE A 43 37.039 -65.723 -18.406 1.00 31.23 H new ATOM 0 HZ PHE A 43 39.331 -66.579 -18.694 1.00 54.20 H new ATOM 727 N ILE A 44 33.517 -67.427 -13.083 1.00 3.24 N ATOM 728 CA ILE A 44 32.068 -67.425 -13.234 1.00 14.45 C ATOM 729 C ILE A 44 31.536 -66.007 -13.414 1.00 12.24 C ATOM 730 O ILE A 44 30.514 -65.795 -14.066 1.00 63.22 O ATOM 731 CB ILE A 44 31.374 -68.071 -12.019 1.00 42.55 C ATOM 732 CG1 ILE A 44 29.877 -68.235 -12.287 1.00 53.54 C ATOM 733 CG2 ILE A 44 31.606 -67.234 -10.770 1.00 52.31 C ATOM 734 CD1 ILE A 44 29.561 -69.288 -13.326 1.00 35.13 C ATOM 0 H ILE A 44 33.855 -67.927 -12.260 1.00 3.24 H new ATOM 0 HA ILE A 44 31.843 -68.011 -14.125 1.00 14.45 H new ATOM 0 HB ILE A 44 31.805 -69.059 -11.856 1.00 42.55 H new ATOM 0 HG12 ILE A 44 29.375 -68.494 -11.355 1.00 53.54 H new ATOM 0 HG13 ILE A 44 29.468 -67.279 -12.614 1.00 53.54 H new ATOM 0 HG21 ILE A 44 31.110 -67.703 -9.920 1.00 52.31 H new ATOM 0 HG22 ILE A 44 32.676 -67.164 -10.572 1.00 52.31 H new ATOM 0 HG23 ILE A 44 31.199 -66.234 -10.921 1.00 52.31 H new ATOM 0 HD11 ILE A 44 28.482 -69.350 -13.465 1.00 35.13 H new ATOM 0 HD12 ILE A 44 30.034 -69.020 -14.271 1.00 35.13 H new ATOM 0 HD13 ILE A 44 29.940 -70.254 -12.992 1.00 35.13 H new ATOM 746 N GLU A 45 32.237 -65.039 -12.832 1.00 23.04 N ATOM 747 CA GLU A 45 31.836 -63.641 -12.929 1.00 55.32 C ATOM 748 C GLU A 45 31.643 -63.230 -14.386 1.00 62.33 C ATOM 749 O GLU A 45 30.809 -62.380 -14.698 1.00 21.00 O ATOM 750 CB GLU A 45 32.880 -62.739 -12.268 1.00 23.52 C ATOM 751 CG GLU A 45 34.164 -62.607 -13.069 1.00 44.41 C ATOM 752 CD GLU A 45 35.290 -61.980 -12.268 1.00 74.25 C ATOM 753 OE1 GLU A 45 36.279 -62.687 -11.983 1.00 35.53 O ATOM 754 OE2 GLU A 45 35.181 -60.784 -11.928 1.00 4.15 O ATOM 0 H GLU A 45 33.085 -65.198 -12.288 1.00 23.04 H new ATOM 0 HA GLU A 45 30.886 -63.526 -12.407 1.00 55.32 H new ATOM 0 HB2 GLU A 45 32.450 -61.748 -12.120 1.00 23.52 H new ATOM 0 HB3 GLU A 45 33.117 -63.135 -11.280 1.00 23.52 H new ATOM 0 HG2 GLU A 45 34.475 -63.593 -13.415 1.00 44.41 H new ATOM 0 HG3 GLU A 45 33.974 -62.003 -13.956 1.00 44.41 H new ATOM 761 N ASP A 46 32.421 -63.840 -15.274 1.00 31.10 N ATOM 762 CA ASP A 46 32.337 -63.539 -16.698 1.00 72.55 C ATOM 763 C ASP A 46 31.312 -64.438 -17.384 1.00 64.30 C ATOM 764 O ASP A 46 30.503 -63.974 -18.188 1.00 72.31 O ATOM 765 CB ASP A 46 33.706 -63.709 -17.359 1.00 72.30 C ATOM 766 CG ASP A 46 34.587 -62.488 -17.187 1.00 50.33 C ATOM 767 OD1 ASP A 46 35.707 -62.481 -17.740 1.00 22.32 O ATOM 768 OD2 ASP A 46 34.156 -61.538 -16.501 1.00 42.31 O ATOM 0 H ASP A 46 33.117 -64.546 -15.032 1.00 31.10 H new ATOM 0 HA ASP A 46 32.016 -62.503 -16.807 1.00 72.55 H new ATOM 0 HB2 ASP A 46 34.207 -64.578 -16.932 1.00 72.30 H new ATOM 0 HB3 ASP A 46 33.571 -63.909 -18.422 1.00 72.30 H new ATOM 773 N LEU A 47 31.354 -65.726 -17.062 1.00 31.41 N ATOM 774 CA LEU A 47 30.430 -66.692 -17.647 1.00 52.44 C ATOM 775 C LEU A 47 28.983 -66.255 -17.440 1.00 20.30 C ATOM 776 O LEU A 47 28.109 -66.561 -18.252 1.00 35.54 O ATOM 777 CB LEU A 47 30.650 -68.075 -17.034 1.00 22.34 C ATOM 778 CG LEU A 47 29.799 -69.208 -17.609 1.00 64.11 C ATOM 779 CD1 LEU A 47 30.340 -69.648 -18.961 1.00 0.12 C ATOM 780 CD2 LEU A 47 29.752 -70.383 -16.643 1.00 63.35 C ATOM 0 H LEU A 47 32.018 -66.126 -16.399 1.00 31.41 H new ATOM 0 HA LEU A 47 30.626 -66.742 -18.718 1.00 52.44 H new ATOM 0 HB2 LEU A 47 31.700 -68.340 -17.153 1.00 22.34 H new ATOM 0 HB3 LEU A 47 30.457 -68.010 -15.963 1.00 22.34 H new ATOM 0 HG LEU A 47 28.783 -68.839 -17.750 1.00 64.11 H new ATOM 0 HD11 LEU A 47 29.722 -70.455 -19.355 1.00 0.12 H new ATOM 0 HD12 LEU A 47 30.321 -68.805 -19.652 1.00 0.12 H new ATOM 0 HD13 LEU A 47 31.365 -69.999 -18.846 1.00 0.12 H new ATOM 0 HD21 LEU A 47 29.142 -71.180 -17.069 1.00 63.35 H new ATOM 0 HD22 LEU A 47 30.763 -70.753 -16.470 1.00 63.35 H new ATOM 0 HD23 LEU A 47 29.317 -70.059 -15.697 1.00 63.35 H new ATOM 792 N LEU A 48 28.738 -65.537 -16.350 1.00 32.13 N ATOM 793 CA LEU A 48 27.397 -65.056 -16.036 1.00 52.22 C ATOM 794 C LEU A 48 26.930 -64.034 -17.068 1.00 71.11 C ATOM 795 O LEU A 48 25.780 -64.060 -17.506 1.00 55.21 O ATOM 796 CB LEU A 48 27.370 -64.435 -14.639 1.00 3.34 C ATOM 797 CG LEU A 48 26.034 -64.505 -13.898 1.00 24.41 C ATOM 798 CD1 LEU A 48 26.222 -64.174 -12.426 1.00 2.24 C ATOM 799 CD2 LEU A 48 25.022 -63.564 -14.534 1.00 33.14 C ATOM 0 H LEU A 48 29.450 -65.275 -15.669 1.00 32.13 H new ATOM 0 HA LEU A 48 26.717 -65.908 -16.061 1.00 52.22 H new ATOM 0 HB2 LEU A 48 28.127 -64.929 -14.029 1.00 3.34 H new ATOM 0 HB3 LEU A 48 27.661 -63.388 -14.723 1.00 3.34 H new ATOM 0 HG LEU A 48 25.651 -65.523 -13.974 1.00 24.41 H new ATOM 0 HD11 LEU A 48 25.261 -64.229 -11.915 1.00 2.24 H new ATOM 0 HD12 LEU A 48 26.913 -64.888 -11.978 1.00 2.24 H new ATOM 0 HD13 LEU A 48 26.628 -63.167 -12.328 1.00 2.24 H new ATOM 0 HD21 LEU A 48 24.077 -63.627 -13.994 1.00 33.14 H new ATOM 0 HD22 LEU A 48 25.398 -62.542 -14.490 1.00 33.14 H new ATOM 0 HD23 LEU A 48 24.865 -63.848 -15.574 1.00 33.14 H new ATOM 811 N PHE A 49 27.831 -63.137 -17.454 1.00 13.40 N ATOM 812 CA PHE A 49 27.512 -62.107 -18.436 1.00 13.53 C ATOM 813 C PHE A 49 27.042 -62.731 -19.746 1.00 72.22 C ATOM 814 O PHE A 49 26.271 -62.129 -20.492 1.00 0.40 O ATOM 815 CB PHE A 49 28.732 -61.219 -18.690 1.00 14.45 C ATOM 816 CG PHE A 49 28.944 -60.175 -17.630 1.00 41.15 C ATOM 817 CD1 PHE A 49 30.169 -60.055 -16.993 1.00 55.33 C ATOM 818 CD2 PHE A 49 27.919 -59.314 -17.272 1.00 21.43 C ATOM 819 CE1 PHE A 49 30.368 -59.095 -16.019 1.00 34.14 C ATOM 820 CE2 PHE A 49 28.112 -58.353 -16.298 1.00 43.31 C ATOM 821 CZ PHE A 49 29.338 -58.244 -15.670 1.00 14.31 C ATOM 0 H PHE A 49 28.788 -63.102 -17.102 1.00 13.40 H new ATOM 0 HA PHE A 49 26.704 -61.496 -18.035 1.00 13.53 H new ATOM 0 HB2 PHE A 49 29.621 -61.846 -18.754 1.00 14.45 H new ATOM 0 HB3 PHE A 49 28.619 -60.727 -19.656 1.00 14.45 H new ATOM 0 HD1 PHE A 49 30.977 -60.719 -17.261 1.00 55.33 H new ATOM 0 HD2 PHE A 49 26.959 -59.395 -17.760 1.00 21.43 H new ATOM 0 HE1 PHE A 49 31.328 -59.010 -15.531 1.00 34.14 H new ATOM 0 HE2 PHE A 49 27.305 -57.688 -16.028 1.00 43.31 H new ATOM 0 HZ PHE A 49 29.490 -57.495 -14.907 1.00 14.31 H new ATOM 831 N ASN A 50 27.513 -63.944 -20.019 1.00 41.54 N ATOM 832 CA ASN A 50 27.143 -64.650 -21.240 1.00 73.41 C ATOM 833 C ASN A 50 25.935 -65.552 -21.002 1.00 2.14 C ATOM 834 O ASN A 50 25.098 -65.734 -21.886 1.00 20.42 O ATOM 835 CB ASN A 50 28.321 -65.482 -21.750 1.00 43.13 C ATOM 836 CG ASN A 50 29.473 -64.619 -22.230 1.00 31.44 C ATOM 837 OD1 ASN A 50 29.380 -63.392 -22.243 1.00 1.14 O ATOM 838 ND2 ASN A 50 30.566 -65.260 -22.627 1.00 22.01 N ATOM 0 H ASN A 50 28.151 -64.458 -19.411 1.00 41.54 H new ATOM 0 HA ASN A 50 26.878 -63.908 -21.993 1.00 73.41 H new ATOM 0 HB2 ASN A 50 28.670 -66.139 -20.954 1.00 43.13 H new ATOM 0 HB3 ASN A 50 27.985 -66.121 -22.566 1.00 43.13 H new ATOM 0 HD21 ASN A 50 31.373 -64.733 -22.960 1.00 22.01 H new ATOM 0 HD22 ASN A 50 30.598 -66.279 -22.599 1.00 22.01 H new ATOM 845 N LYS A 51 25.851 -66.113 -19.800 1.00 62.43 N ATOM 846 CA LYS A 51 24.746 -66.995 -19.443 1.00 10.33 C ATOM 847 C LYS A 51 23.410 -66.269 -19.564 1.00 50.23 C ATOM 848 O LYS A 51 22.400 -66.865 -19.938 1.00 71.01 O ATOM 849 CB LYS A 51 24.926 -67.519 -18.016 1.00 73.03 C ATOM 850 CG LYS A 51 23.843 -68.493 -17.585 1.00 61.45 C ATOM 851 CD LYS A 51 24.193 -69.921 -17.969 1.00 62.31 C ATOM 852 CE LYS A 51 23.615 -70.291 -19.327 1.00 24.45 C ATOM 853 NZ LYS A 51 24.495 -71.240 -20.064 1.00 44.52 N ATOM 0 H LYS A 51 26.535 -65.972 -19.057 1.00 62.43 H new ATOM 0 HA LYS A 51 24.747 -67.836 -20.136 1.00 10.33 H new ATOM 0 HB2 LYS A 51 25.896 -68.009 -17.938 1.00 73.03 H new ATOM 0 HB3 LYS A 51 24.939 -66.675 -17.327 1.00 73.03 H new ATOM 0 HG2 LYS A 51 23.703 -68.429 -16.506 1.00 61.45 H new ATOM 0 HG3 LYS A 51 22.896 -68.213 -18.046 1.00 61.45 H new ATOM 0 HD2 LYS A 51 25.276 -70.038 -17.989 1.00 62.31 H new ATOM 0 HD3 LYS A 51 23.812 -70.606 -17.212 1.00 62.31 H new ATOM 0 HE2 LYS A 51 22.630 -70.738 -19.193 1.00 24.45 H new ATOM 0 HE3 LYS A 51 23.477 -69.388 -19.921 1.00 24.45 H new ATOM 0 HZ1 LYS A 51 24.067 -71.468 -20.984 1.00 44.52 H new ATOM 0 HZ2 LYS A 51 25.427 -70.804 -20.214 1.00 44.52 H new ATOM 0 HZ3 LYS A 51 24.607 -72.112 -19.509 1.00 44.52 H new ATOM 897 N LEU A 54 21.771 -65.998 -23.104 1.00 31.24 N ATOM 898 CA LEU A 54 20.992 -67.147 -23.552 1.00 71.05 C ATOM 899 C LEU A 54 19.714 -67.292 -22.733 1.00 33.02 C ATOM 900 O LEU A 54 18.705 -67.798 -23.222 1.00 74.35 O ATOM 901 CB LEU A 54 21.825 -68.425 -23.449 1.00 25.42 C ATOM 902 CG LEU A 54 22.662 -68.783 -24.678 1.00 2.52 C ATOM 903 CD1 LEU A 54 21.765 -69.039 -25.879 1.00 13.44 C ATOM 904 CD2 LEU A 54 23.661 -67.676 -24.983 1.00 3.12 C ATOM 0 HA LEU A 54 20.717 -66.983 -24.594 1.00 71.05 H new ATOM 0 HB2 LEU A 54 22.494 -68.330 -22.594 1.00 25.42 H new ATOM 0 HB3 LEU A 54 21.153 -69.257 -23.237 1.00 25.42 H new ATOM 0 HG LEU A 54 23.216 -69.697 -24.463 1.00 2.52 H new ATOM 0 HD11 LEU A 54 22.378 -69.292 -26.744 1.00 13.44 H new ATOM 0 HD12 LEU A 54 21.089 -69.865 -25.659 1.00 13.44 H new ATOM 0 HD13 LEU A 54 21.184 -68.143 -26.096 1.00 13.44 H new ATOM 0 HD21 LEU A 54 24.248 -67.947 -25.860 1.00 3.12 H new ATOM 0 HD22 LEU A 54 23.126 -66.747 -25.178 1.00 3.12 H new ATOM 0 HD23 LEU A 54 24.325 -67.540 -24.130 1.00 3.12 H new ATOM 916 N ALA A 55 19.764 -66.842 -21.483 1.00 70.12 N ATOM 917 CA ALA A 55 18.609 -66.918 -20.597 1.00 42.20 C ATOM 918 C ALA A 55 17.470 -66.039 -21.103 1.00 61.53 C ATOM 919 O ALA A 55 16.300 -66.306 -20.830 1.00 13.42 O ATOM 920 CB ALA A 55 19.001 -66.514 -19.183 1.00 64.04 C ATOM 0 H ALA A 55 20.592 -66.421 -21.061 1.00 70.12 H new ATOM 0 HA ALA A 55 18.259 -67.950 -20.585 1.00 42.20 H new ATOM 0 HB1 ALA A 55 18.129 -66.575 -18.532 1.00 64.04 H new ATOM 0 HB2 ALA A 55 19.777 -67.185 -18.815 1.00 64.04 H new ATOM 0 HB3 ALA A 55 19.379 -65.492 -19.188 1.00 64.04 H new ATOM 926 N ASP A 56 17.820 -64.992 -21.842 1.00 23.14 N ATOM 927 CA ASP A 56 16.827 -64.074 -22.387 1.00 33.34 C ATOM 928 C ASP A 56 16.032 -64.737 -23.508 1.00 3.31 C ATOM 929 O ASP A 56 14.878 -64.388 -23.754 1.00 43.33 O ATOM 930 CB ASP A 56 17.504 -62.805 -22.906 1.00 21.04 C ATOM 931 CG ASP A 56 16.561 -61.619 -22.941 1.00 50.40 C ATOM 932 OD1 ASP A 56 15.789 -61.503 -23.916 1.00 51.30 O ATOM 933 OD2 ASP A 56 16.594 -60.806 -21.993 1.00 63.34 O ATOM 0 H ASP A 56 18.784 -64.758 -22.077 1.00 23.14 H new ATOM 0 HA ASP A 56 16.138 -63.806 -21.586 1.00 33.34 H new ATOM 0 HB2 ASP A 56 18.359 -62.567 -22.272 1.00 21.04 H new ATOM 0 HB3 ASP A 56 17.891 -62.987 -23.908 1.00 21.04 H new ATOM 938 N ALA A 57 16.659 -65.694 -24.185 1.00 10.52 N ATOM 939 CA ALA A 57 16.010 -66.405 -25.279 1.00 65.21 C ATOM 940 C ALA A 57 14.844 -67.246 -24.772 1.00 72.11 C ATOM 941 O ALA A 57 13.908 -67.540 -25.515 1.00 44.32 O ATOM 942 CB ALA A 57 17.018 -67.282 -26.009 1.00 14.32 C ATOM 0 H ALA A 57 17.615 -65.994 -23.995 1.00 10.52 H new ATOM 0 HA ALA A 57 15.615 -65.666 -25.976 1.00 65.21 H new ATOM 0 HB1 ALA A 57 16.520 -67.808 -26.824 1.00 14.32 H new ATOM 0 HB2 ALA A 57 17.817 -66.660 -26.413 1.00 14.32 H new ATOM 0 HB3 ALA A 57 17.440 -68.008 -25.314 1.00 14.32 H new ATOM 948 N GLY A 58 14.906 -67.632 -23.501 1.00 44.31 N ATOM 949 CA GLY A 58 13.849 -68.436 -22.917 1.00 61.21 C ATOM 950 C GLY A 58 12.519 -67.710 -22.883 1.00 42.23 C ATOM 951 O GLY A 58 11.463 -68.337 -22.797 1.00 41.30 O ATOM 0 H GLY A 58 15.670 -67.402 -22.865 1.00 44.31 H new ATOM 0 HA2 GLY A 58 13.741 -69.359 -23.488 1.00 61.21 H new ATOM 0 HA3 GLY A 58 14.131 -68.719 -21.903 1.00 61.21 H new ATOM 955 N PHE A 59 12.569 -66.383 -22.950 1.00 24.52 N ATOM 956 CA PHE A 59 11.359 -65.570 -22.924 1.00 21.44 C ATOM 957 C PHE A 59 10.468 -65.883 -24.122 1.00 34.42 C ATOM 958 O PHE A 59 9.242 -65.825 -24.029 1.00 31.44 O ATOM 959 CB PHE A 59 11.719 -64.083 -22.916 1.00 35.11 C ATOM 960 CG PHE A 59 12.294 -63.612 -21.611 1.00 23.41 C ATOM 961 CD1 PHE A 59 11.691 -63.951 -20.410 1.00 43.22 C ATOM 962 CD2 PHE A 59 13.438 -62.831 -21.585 1.00 42.10 C ATOM 963 CE1 PHE A 59 12.219 -63.520 -19.208 1.00 12.55 C ATOM 964 CE2 PHE A 59 13.970 -62.397 -20.386 1.00 24.25 C ATOM 965 CZ PHE A 59 13.359 -62.741 -19.195 1.00 43.24 C ATOM 0 H PHE A 59 13.435 -65.848 -23.023 1.00 24.52 H new ATOM 0 HA PHE A 59 10.810 -65.809 -22.013 1.00 21.44 H new ATOM 0 HB2 PHE A 59 12.437 -63.887 -23.712 1.00 35.11 H new ATOM 0 HB3 PHE A 59 10.826 -63.500 -23.142 1.00 35.11 H new ATOM 0 HD1 PHE A 59 10.798 -64.559 -20.414 1.00 43.22 H new ATOM 0 HD2 PHE A 59 13.919 -62.558 -22.513 1.00 42.10 H new ATOM 0 HE1 PHE A 59 11.740 -63.792 -18.279 1.00 12.55 H new ATOM 0 HE2 PHE A 59 14.863 -61.789 -20.379 1.00 24.25 H new ATOM 0 HZ PHE A 59 13.772 -62.401 -18.257 1.00 43.24 H new ATOM 975 N MET A 60 11.093 -66.215 -25.247 1.00 1.34 N ATOM 976 CA MET A 60 10.357 -66.538 -26.463 1.00 52.43 C ATOM 977 C MET A 60 9.786 -67.951 -26.395 1.00 5.42 C ATOM 978 O MET A 60 8.719 -68.227 -26.941 1.00 75.54 O ATOM 979 CB MET A 60 11.266 -66.401 -27.686 1.00 53.44 C ATOM 980 CG MET A 60 11.440 -64.966 -28.156 1.00 4.50 C ATOM 981 SD MET A 60 12.014 -64.858 -29.862 1.00 1.10 S ATOM 982 CE MET A 60 11.082 -63.444 -30.444 1.00 51.31 C ATOM 0 H MET A 60 12.107 -66.267 -25.341 1.00 1.34 H new ATOM 0 HA MET A 60 9.529 -65.835 -26.554 1.00 52.43 H new ATOM 0 HB2 MET A 60 12.245 -66.818 -27.450 1.00 53.44 H new ATOM 0 HB3 MET A 60 10.855 -66.995 -28.502 1.00 53.44 H new ATOM 0 HG2 MET A 60 10.490 -64.440 -28.062 1.00 4.50 H new ATOM 0 HG3 MET A 60 12.151 -64.458 -27.505 1.00 4.50 H new ATOM 0 HE1 MET A 60 11.329 -63.250 -31.488 1.00 51.31 H new ATOM 0 HE2 MET A 60 10.015 -63.650 -30.355 1.00 51.31 H new ATOM 0 HE3 MET A 60 11.334 -62.570 -29.843 1.00 51.31 H new ATOM 992 N LYS A 61 10.505 -68.842 -25.720 1.00 41.14 N ATOM 993 CA LYS A 61 10.071 -70.227 -25.579 1.00 52.42 C ATOM 994 C LYS A 61 8.938 -70.341 -24.564 1.00 50.41 C ATOM 995 O LYS A 61 8.103 -71.240 -24.652 1.00 54.13 O ATOM 996 CB LYS A 61 11.245 -71.110 -25.150 1.00 52.35 C ATOM 997 CG LYS A 61 11.094 -72.564 -25.562 1.00 41.10 C ATOM 998 CD LYS A 61 11.703 -72.822 -26.930 1.00 74.31 C ATOM 999 CE LYS A 61 10.716 -72.515 -28.046 1.00 73.51 C ATOM 1000 NZ LYS A 61 11.091 -73.190 -29.320 1.00 3.24 N ATOM 0 H LYS A 61 11.391 -68.629 -25.262 1.00 41.14 H new ATOM 0 HA LYS A 61 9.704 -70.567 -26.547 1.00 52.42 H new ATOM 0 HB2 LYS A 61 12.164 -70.713 -25.581 1.00 52.35 H new ATOM 0 HB3 LYS A 61 11.352 -71.057 -24.067 1.00 52.35 H new ATOM 0 HG2 LYS A 61 11.574 -73.204 -24.822 1.00 41.10 H new ATOM 0 HG3 LYS A 61 10.037 -72.831 -25.577 1.00 41.10 H new ATOM 0 HD2 LYS A 61 12.596 -72.209 -27.054 1.00 74.31 H new ATOM 0 HD3 LYS A 61 12.019 -73.863 -26.998 1.00 74.31 H new ATOM 0 HE2 LYS A 61 9.718 -72.834 -27.746 1.00 73.51 H new ATOM 0 HE3 LYS A 61 10.672 -71.438 -28.205 1.00 73.51 H new ATOM 0 HZ1 LYS A 61 10.394 -72.956 -30.055 1.00 3.24 H new ATOM 0 HZ2 LYS A 61 12.033 -72.867 -29.620 1.00 3.24 H new ATOM 0 HZ3 LYS A 61 11.109 -74.220 -29.175 1.00 3.24 H new ATOM 1014 N GLN A 62 8.916 -69.423 -23.603 1.00 22.12 N ATOM 1015 CA GLN A 62 7.885 -69.422 -22.572 1.00 52.51 C ATOM 1016 C GLN A 62 6.497 -69.289 -23.191 1.00 1.22 C ATOM 1017 O GLN A 62 5.545 -69.931 -22.748 1.00 31.34 O ATOM 1018 CB GLN A 62 8.126 -68.281 -21.582 1.00 33.15 C ATOM 1019 CG GLN A 62 9.108 -68.633 -20.476 1.00 11.01 C ATOM 1020 CD GLN A 62 8.455 -69.384 -19.332 1.00 52.22 C ATOM 1021 OE1 GLN A 62 7.230 -69.487 -19.261 1.00 52.41 O ATOM 1022 NE2 GLN A 62 9.271 -69.914 -18.429 1.00 1.21 N ATOM 0 H GLN A 62 9.600 -68.671 -23.517 1.00 22.12 H new ATOM 0 HA GLN A 62 7.937 -70.372 -22.040 1.00 52.51 H new ATOM 0 HB2 GLN A 62 8.499 -67.413 -22.125 1.00 33.15 H new ATOM 0 HB3 GLN A 62 7.175 -67.993 -21.134 1.00 33.15 H new ATOM 0 HG2 GLN A 62 9.914 -69.239 -20.890 1.00 11.01 H new ATOM 0 HG3 GLN A 62 9.561 -67.719 -20.093 1.00 11.01 H new ATOM 0 HE21 GLN A 62 10.280 -69.804 -18.527 1.00 1.21 H new ATOM 0 HE22 GLN A 62 8.889 -70.431 -17.637 1.00 1.21 H new ATOM 1031 N TYR A 63 6.390 -68.452 -24.216 1.00 51.54 N ATOM 1032 CA TYR A 63 5.118 -68.232 -24.894 1.00 73.33 C ATOM 1033 C TYR A 63 4.650 -69.502 -25.599 1.00 20.11 C ATOM 1034 O TYR A 63 3.468 -69.842 -25.571 1.00 20.03 O ATOM 1035 CB TYR A 63 5.245 -67.092 -25.906 1.00 13.24 C ATOM 1036 CG TYR A 63 3.919 -66.632 -26.469 1.00 42.13 C ATOM 1037 CD1 TYR A 63 3.235 -65.563 -25.904 1.00 11.04 C ATOM 1038 CD2 TYR A 63 3.351 -67.267 -27.567 1.00 15.45 C ATOM 1039 CE1 TYR A 63 2.023 -65.140 -26.415 1.00 2.34 C ATOM 1040 CE2 TYR A 63 2.140 -66.849 -28.085 1.00 61.21 C ATOM 1041 CZ TYR A 63 1.480 -65.786 -27.506 1.00 3.44 C ATOM 1042 OH TYR A 63 0.274 -65.368 -28.018 1.00 54.34 O ATOM 0 H TYR A 63 7.169 -67.914 -24.596 1.00 51.54 H new ATOM 0 HA TYR A 63 4.377 -67.960 -24.142 1.00 73.33 H new ATOM 0 HB2 TYR A 63 5.740 -66.247 -25.428 1.00 13.24 H new ATOM 0 HB3 TYR A 63 5.886 -67.415 -26.726 1.00 13.24 H new ATOM 0 HD1 TYR A 63 3.658 -65.054 -25.051 1.00 11.04 H new ATOM 0 HD2 TYR A 63 3.864 -68.101 -28.023 1.00 15.45 H new ATOM 0 HE1 TYR A 63 1.504 -64.308 -25.963 1.00 2.34 H new ATOM 0 HE2 TYR A 63 1.713 -67.353 -28.939 1.00 61.21 H new ATOM 0 HH TYR A 63 0.033 -65.928 -28.786 1.00 54.34 H new ATOM 1052 N GLY A 64 5.589 -70.200 -26.231 1.00 74.41 N ATOM 1053 CA GLY A 64 5.255 -71.425 -26.934 1.00 73.21 C ATOM 1054 C GLY A 64 5.746 -72.662 -26.209 1.00 31.31 C ATOM 1055 O GLY A 64 5.784 -72.694 -24.979 1.00 75.24 O ATOM 0 H GLY A 64 6.574 -69.939 -26.269 1.00 74.41 H new ATOM 0 HA2 GLY A 64 4.174 -71.486 -27.058 1.00 73.21 H new ATOM 0 HA3 GLY A 64 5.690 -71.397 -27.933 1.00 73.21 H new